Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 240. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDire ctGuessDA_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; 1/5=1,11=1,14=-1,18=20,26=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; ------------------------ jhootonDirectGuessDA_AM1 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52778 1.49387 0.00708 C -0.89386 0.20997 0.00708 C 0.00693 -0.92561 0.00708 C 1.34044 -0.86133 0.00708 H 0.52064 1.81885 0.00708 H -1.26482 2.30731 0.00708 H -1.96674 -0.05564 0.00708 H -0.49587 -1.9099 0.00708 H 1.89549 0.08562 0.00708 H 1.9648 -1.76415 0.00708 C 0.92089 1.51479 1.60849 H 1.27428 2.5539 1.5668 H -0.17182 1.40465 1.62235 C 1.74642 0.47757 1.63957 H 1.39304 -0.56154 1.68126 H 2.83913 0.58771 1.62571 Add virtual bond connecting atoms C11 and H5 Dist= 3.17D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.13D+00. Add virtual bond connecting atoms H13 and H5 Dist= 3.41D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.19D+00. Add virtual bond connecting atoms H15 and C4 Dist= 3.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.6564 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1053 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.7016 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.6784 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.8056 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.6855 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.326 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.1365 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.9068 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 90.4085 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.9567 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 100.6149 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 125.6627 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 119.8195 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 114.5178 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 125.663 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 114.5181 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 119.8189 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.1362 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 121.9068 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 92.2557 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 114.957 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 80.3501 calculate D2E/DX2 analytically ! ! A17 A(10,4,15) 97.3149 calculate D2E/DX2 analytically ! ! A18 A(1,5,11) 100.0287 calculate D2E/DX2 analytically ! ! A19 A(4,9,14) 98.9689 calculate D2E/DX2 analytically ! ! A20 A(5,11,12) 82.4801 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 108.2112 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.5476 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 122.725 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 122.7274 calculate D2E/DX2 analytically ! ! A25 A(1,13,11) 101.3086 calculate D2E/DX2 analytically ! ! A26 A(9,14,11) 102.3722 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 81.0958 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 85.5903 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 122.725 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 122.7274 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 114.5476 calculate D2E/DX2 analytically ! ! A32 A(4,15,14) 98.0063 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -77.2065 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) 102.7935 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -75.6754 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,11) 104.3246 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,11) 112.0325 calculate D2E/DX2 analytically ! ! D10 D(6,1,13,11) -125.3457 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,15) 79.9432 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,15) -100.0568 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,14) 78.6798 calculate D2E/DX2 analytically ! ! D22 D(10,4,9,14) -101.3202 calculate D2E/DX2 analytically ! ! D23 D(15,4,9,14) -7.6898 calculate D2E/DX2 analytically ! ! D24 D(3,4,15,14) -111.4249 calculate D2E/DX2 analytically ! ! D25 D(9,4,15,14) 11.8194 calculate D2E/DX2 analytically ! ! D26 D(10,4,15,14) 126.004 calculate D2E/DX2 analytically ! ! D27 D(1,5,11,12) -128.6864 calculate D2E/DX2 analytically ! ! D28 D(1,5,11,14) 109.2661 calculate D2E/DX2 analytically ! ! D29 D(4,9,14,11) -109.7864 calculate D2E/DX2 analytically ! ! D30 D(4,9,14,15) 11.9388 calculate D2E/DX2 analytically ! ! D31 D(4,9,14,16) 127.6507 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) 83.5438 calculate D2E/DX2 analytically ! ! D33 D(14,11,13,1) -96.4562 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,9) 0.0143 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,15) -87.2687 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,16) 92.7313 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) -92.717 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -180.0 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) 87.283 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,4) -7.6491 calculate D2E/DX2 analytically ! ! D44 D(11,14,15,4) 91.3904 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,4) -88.6096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527783 1.493866 0.007079 2 6 0 -0.893862 0.209973 0.007079 3 6 0 0.006928 -0.925614 0.007079 4 6 0 1.340440 -0.861332 0.007079 5 1 0 0.520636 1.818846 0.007079 6 1 0 -1.264817 2.307311 0.007079 7 1 0 -1.966741 -0.055637 0.007079 8 1 0 -0.495870 -1.909899 0.007079 9 1 0 1.895489 0.085619 0.007079 10 1 0 1.964803 -1.764150 0.007079 11 6 0 0.920891 1.514791 1.608494 12 1 0 1.274276 2.553895 1.566804 13 1 0 -0.171816 1.404648 1.622353 14 6 0 1.746425 0.477568 1.639568 15 1 0 1.393040 -0.561536 1.681258 16 1 0 2.839132 0.587711 1.625710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335064 0.000000 3 C 2.477862 1.449476 0.000000 4 C 3.006196 2.477862 1.335060 0.000000 5 H 1.097631 2.142260 2.792124 2.802754 0.000000 6 H 1.097685 2.129891 3.474067 4.102153 1.851065 7 H 2.114606 1.105268 2.156903 3.403908 3.114600 8 H 3.403915 2.156909 1.105270 2.114599 3.864819 9 H 2.802750 2.792122 2.142255 1.097632 2.212306 10 H 4.102152 3.474065 2.129887 1.097684 3.863092 11 C 2.159543 2.749621 3.058666 2.895948 1.678447 12 H 2.608414 3.553525 4.018196 3.755117 1.881759 13 H 1.656436 2.134879 2.840982 3.167127 1.805591 14 C 2.978238 3.115725 2.767633 2.150000 2.442664 15 H 3.273700 2.937350 2.203800 1.701623 3.038122 16 H 3.844113 4.086306 3.596040 2.639275 3.084005 6 7 8 9 10 6 H 0.000000 7 H 2.464999 0.000000 8 H 4.286740 2.366801 0.000000 9 H 3.863088 3.864812 3.114593 0.000000 10 H 5.196849 4.286730 2.464986 1.851067 0.000000 11 C 2.823108 3.656392 4.037357 2.357309 3.795489 12 H 2.990074 4.443714 5.048923 2.985136 4.642746 13 H 2.149084 2.821932 3.701398 2.936443 4.149160 14 C 3.883369 4.091079 3.659632 1.685487 2.781728 15 H 4.254100 3.787735 2.861633 1.863904 2.139175 16 H 4.734912 5.111779 4.469929 1.939723 2.985912 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 H 1.098332 1.847982 0.000000 14 C 1.326010 2.130576 2.130592 0.000000 15 H 2.130576 3.119794 2.513588 1.098342 0.000000 16 H 2.130592 2.513588 3.119809 1.098332 1.847982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731164 -1.384954 0.416264 2 6 0 -1.410391 -0.407397 -0.188242 3 6 0 -1.057443 0.998411 -0.177798 4 6 0 0.000843 1.530678 0.437922 5 1 0 0.185116 -1.210022 0.994732 6 1 0 -1.055467 -2.432524 0.367928 7 1 0 -2.327495 -0.645824 -0.757180 8 1 0 -1.751176 1.649674 -0.740126 9 1 0 0.723810 0.935637 1.010669 10 1 0 0.209961 2.607766 0.405366 11 6 0 1.279496 -0.973414 -0.255682 12 1 0 1.850888 -1.733884 0.293456 13 1 0 0.402254 -1.360384 -0.791437 14 6 0 1.621027 0.307772 -0.270601 15 1 0 1.049634 1.068242 -0.819739 16 1 0 2.498269 0.694742 0.265154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4337864 3.9475321 2.3104219 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5827416885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.203327868618 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0095 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.15D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.09D-04 Max=3.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.35D-05 Max=6.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.16D-05 Max=8.58D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.48D-06 Max=1.36D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.11D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.65D-08 Max=2.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=4.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40909 -1.18938 -1.16263 -0.88238 -0.83182 Alpha occ. eigenvalues -- -0.67040 -0.62428 -0.59150 -0.56862 -0.52002 Alpha occ. eigenvalues -- -0.51376 -0.45630 -0.45120 -0.44073 -0.42037 Alpha occ. eigenvalues -- -0.33624 -0.31764 Alpha virt. eigenvalues -- 0.01997 0.05006 0.09282 0.14463 0.14513 Alpha virt. eigenvalues -- 0.14729 0.15193 0.16332 0.16665 0.18571 Alpha virt. eigenvalues -- 0.18728 0.19308 0.20288 0.20753 0.21204 Alpha virt. eigenvalues -- 0.21355 0.22108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169457 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170551 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199011 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862121 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885136 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.880023 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880084 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886113 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.259495 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892985 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854606 0.000000 0.000000 0.000000 14 C 0.000000 4.247407 0.000000 0.000000 15 H 0.000000 0.000000 0.859585 0.000000 16 H 0.000000 0.000000 0.000000 0.893184 Mulliken charges: 1 1 C -0.198912 2 C -0.169457 3 C -0.170551 4 C -0.199011 5 H 0.137879 6 H 0.114864 7 H 0.119977 8 H 0.119916 9 H 0.138670 10 H 0.113887 11 C -0.259495 12 H 0.107015 13 H 0.145394 14 C -0.247407 15 H 0.140415 16 H 0.106816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053831 2 C -0.049480 3 C -0.050635 4 C 0.053546 11 C -0.007086 14 C -0.000176 APT charges: 1 1 C -0.198912 2 C -0.169457 3 C -0.170551 4 C -0.199011 5 H 0.137879 6 H 0.114864 7 H 0.119977 8 H 0.119916 9 H 0.138670 10 H 0.113887 11 C -0.259495 12 H 0.107015 13 H 0.145394 14 C -0.247407 15 H 0.140415 16 H 0.106816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053831 2 C -0.049480 3 C -0.050635 4 C 0.053546 11 C -0.007086 14 C -0.000176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2345 Y= -0.0556 Z= 0.2311 Tot= 0.3339 N-N= 1.435827416885D+02 E-N=-2.425089695256D+02 KE=-2.147711482805D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.929 4.467 60.297 12.772 -3.393 18.980 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034992245 0.006059187 -0.053212697 2 6 -0.008503256 -0.026622096 -0.016468848 3 6 -0.026069751 -0.001157187 -0.014514429 4 6 -0.003128337 -0.033319980 -0.051118944 5 1 0.003072493 0.009485076 -0.043563006 6 1 -0.001461014 0.001481435 -0.000487772 7 1 0.000300921 0.000040026 0.000362458 8 1 0.000121191 0.000311550 0.000379120 9 1 0.009264496 0.000555934 -0.041833016 10 1 0.000979670 -0.001916669 -0.000893446 11 6 0.029597306 0.019721604 0.061172370 12 1 0.003844092 0.003404231 0.005390687 13 1 -0.002856409 0.001720646 0.049541178 14 6 0.024608968 0.021746856 0.057385072 15 1 0.001646170 -0.003753553 0.043887874 16 1 0.003575705 0.002242941 0.003973398 ------------------------------------------------------------------- Cartesian Forces: Max 0.061172370 RMS 0.023931142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062228633 RMS 0.014203192 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00711 0.01372 0.01469 0.01537 0.01660 Eigenvalues --- 0.01834 0.01930 0.02038 0.02166 0.02194 Eigenvalues --- 0.02536 0.02760 0.02978 0.03672 0.03961 Eigenvalues --- 0.04223 0.05284 0.05513 0.06819 0.06918 Eigenvalues --- 0.07551 0.07972 0.08856 0.09319 0.11009 Eigenvalues --- 0.12098 0.12167 0.15280 0.27245 0.28474 Eigenvalues --- 0.32025 0.33776 0.34873 0.35874 0.36575 Eigenvalues --- 0.36707 0.37132 0.37682 0.46842 0.72840 Eigenvalues --- 0.74234 0.84232 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D6 1 -0.36871 -0.33889 -0.33286 -0.30303 0.24249 D20 D5 D17 D18 D2 1 0.23596 0.20488 0.20469 0.16641 0.16198 RFO step: Lambda0=7.111102980D-03 Lambda=-8.50787091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.09573072 RMS(Int)= 0.03870908 Iteration 2 RMS(Cart)= 0.04023648 RMS(Int)= 0.00319566 Iteration 3 RMS(Cart)= 0.00158812 RMS(Int)= 0.00286550 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00286550 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00286550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52290 0.02580 0.00000 -0.00119 -0.00167 2.52123 R2 2.07422 0.02256 0.00000 0.00701 0.00794 2.08216 R3 2.07432 0.00208 0.00000 -0.00193 -0.00193 2.07240 R4 3.13021 0.05908 0.00000 0.04035 0.04049 3.17070 R5 2.73911 -0.00145 0.00000 0.00170 0.00018 2.73930 R6 2.08865 -0.00030 0.00000 -0.00009 -0.00009 2.08857 R7 2.52290 0.02629 0.00000 0.00069 -0.00055 2.52235 R8 2.08866 -0.00033 0.00000 -0.00022 -0.00022 2.08844 R9 2.07422 0.02492 0.00000 -0.00585 -0.00611 2.06811 R10 2.07432 0.00213 0.00000 0.00164 0.00164 2.07596 R11 3.21560 0.06223 0.00000 -0.03981 -0.03921 3.17639 R12 3.17181 0.04338 0.00000 -0.07546 -0.07506 3.09675 R13 3.41207 0.01828 0.00000 -0.07192 -0.07164 3.34044 R14 3.18511 0.05142 0.00000 0.08534 0.08461 3.26972 R15 2.07557 0.00425 0.00000 0.00214 0.00214 2.07770 R16 2.07555 0.01972 0.00000 -0.00356 -0.00362 2.07193 R17 2.50580 0.02017 0.00000 -0.00090 0.00063 2.50642 R18 2.07557 0.02429 0.00000 0.00403 0.00465 2.08021 R19 2.07555 0.00373 0.00000 -0.00213 -0.00213 2.07342 A1 2.14914 0.00158 0.00000 0.01298 0.00637 2.15551 A2 2.12768 -0.00084 0.00000 -0.00100 0.00203 2.12971 A3 1.57793 0.01852 0.00000 -0.03815 -0.04011 1.53782 A4 2.00637 -0.00075 0.00000 -0.01199 -0.00955 1.99682 A5 1.75606 0.00118 0.00000 0.14816 0.14897 1.90503 A6 2.19323 0.00047 0.00000 -0.00222 -0.01476 2.17847 A7 2.09125 -0.00020 0.00000 0.00071 0.00656 2.09780 A8 1.99871 -0.00027 0.00000 0.00151 0.00746 2.00617 A9 2.19323 0.00310 0.00000 0.00095 -0.00977 2.18347 A10 1.99872 -0.00159 0.00000 -0.00207 0.00295 2.00167 A11 2.09123 -0.00152 0.00000 0.00112 0.00619 2.09743 A12 2.14913 0.00337 0.00000 -0.01544 -0.02183 2.12730 A13 2.12768 -0.00245 0.00000 0.00201 0.00513 2.13281 A14 1.61017 0.01486 0.00000 0.03747 0.03495 1.64512 A15 2.00638 -0.00092 0.00000 0.01343 0.01554 2.02192 A16 1.40237 -0.01153 0.00000 0.04739 0.04845 1.45083 A17 1.69847 0.00023 0.00000 -0.13411 -0.13236 1.56611 A18 1.74583 0.02031 0.00000 0.06950 0.06815 1.81398 A19 1.72733 0.01187 0.00000 -0.05894 -0.06006 1.66728 A20 1.43955 0.00772 0.00000 -0.00400 -0.00348 1.43607 A21 1.88864 -0.00110 0.00000 0.01353 0.01238 1.90103 A22 1.99923 -0.00009 0.00000 -0.00245 -0.00146 1.99777 A23 2.14196 0.00191 0.00000 -0.00246 -0.00006 2.14190 A24 2.14200 -0.00182 0.00000 0.00491 0.00150 2.14350 A25 1.76817 0.01289 0.00000 0.01082 0.00838 1.77655 A26 1.78673 -0.00196 0.00000 -0.01529 -0.01782 1.76891 A27 1.41539 -0.00686 0.00000 -0.00954 -0.00884 1.40655 A28 1.49383 0.00526 0.00000 0.01722 0.01795 1.51179 A29 2.14196 -0.00425 0.00000 -0.00369 -0.00817 2.13379 A30 2.14200 0.00247 0.00000 0.00274 0.00550 2.14749 A31 1.99923 0.00178 0.00000 0.00095 0.00262 2.00185 A32 1.71053 0.00644 0.00000 0.00440 0.00104 1.71157 D1 0.00000 -0.00109 0.00000 0.14783 0.14904 0.14904 D2 3.14159 -0.00404 0.00000 0.19250 0.19263 -2.94896 D3 3.14159 -0.00132 0.00000 0.09287 0.09466 -3.04693 D4 0.00000 -0.00427 0.00000 0.13753 0.13825 0.13825 D5 -1.34751 0.01181 0.00000 0.24422 0.24661 -1.10090 D6 1.79408 0.00886 0.00000 0.28888 0.29020 2.08428 D7 -1.32079 -0.00634 0.00000 0.04755 0.05051 -1.27028 D8 1.82081 -0.00612 0.00000 0.09901 0.10114 1.92194 D9 1.95534 -0.00345 0.00000 0.10042 0.09623 2.05156 D10 -2.18770 0.00005 0.00000 0.10977 0.10944 -2.07825 D11 0.00000 -0.00120 0.00000 -0.36062 -0.35940 -0.35940 D12 3.14159 -0.00317 0.00000 -0.39615 -0.39738 2.74421 D13 3.14159 0.00162 0.00000 -0.40321 -0.40095 2.74064 D14 0.00000 -0.00035 0.00000 -0.43874 -0.43893 -0.43893 D15 0.00000 -0.00322 0.00000 0.16077 0.15884 0.15884 D16 3.14159 0.00188 0.00000 0.10822 0.10502 -3.03657 D17 1.39527 -0.00753 0.00000 0.24324 0.23920 1.63447 D18 3.14159 -0.00116 0.00000 0.19803 0.19875 -2.94284 D19 0.00000 0.00394 0.00000 0.14548 0.14494 0.14494 D20 -1.74632 -0.00546 0.00000 0.28049 0.27912 -1.46721 D21 1.37322 0.00963 0.00000 0.04174 0.03796 1.41118 D22 -1.76837 0.00486 0.00000 0.09094 0.08855 -1.67982 D23 -0.13421 -0.00001 0.00000 -0.03849 -0.03850 -0.17271 D24 -1.94473 -0.00079 0.00000 0.09232 0.09676 -1.84797 D25 0.20629 0.00074 0.00000 0.06693 0.06872 0.27500 D26 2.19918 -0.00097 0.00000 0.10089 0.10188 2.30107 D27 -2.24600 -0.00526 0.00000 0.06303 0.06174 -2.18426 D28 1.90705 -0.00957 0.00000 0.06617 0.06224 1.96929 D29 -1.91613 0.00681 0.00000 0.06384 0.06746 -1.84867 D30 0.20837 0.00144 0.00000 0.05926 0.05888 0.26725 D31 2.22793 0.00326 0.00000 0.05814 0.05911 2.28703 D32 1.45812 0.00366 0.00000 -0.05058 -0.04968 1.40844 D33 -1.68348 0.01085 0.00000 -0.05674 -0.05474 -1.73822 D34 0.00025 0.00375 0.00000 -0.13069 -0.13000 -0.12975 D35 -1.52313 0.01405 0.00000 -0.10884 -0.10685 -1.62998 D36 1.61847 0.00948 0.00000 -0.11908 -0.11857 1.49990 D37 -1.61822 -0.00580 0.00000 -0.13376 -0.13382 -1.75204 D38 3.14159 0.00450 0.00000 -0.11190 -0.11068 3.03092 D39 0.00000 -0.00007 0.00000 -0.12215 -0.12239 -0.12239 D40 1.52338 -0.01358 0.00000 -0.12709 -0.12835 1.39503 D41 0.00000 -0.00328 0.00000 -0.10524 -0.10520 -0.10520 D42 3.14159 -0.00785 0.00000 -0.11549 -0.11691 3.02468 D43 -0.13350 0.00020 0.00000 -0.04026 -0.04022 -0.17372 D44 1.59506 -0.00618 0.00000 -0.06421 -0.06629 1.52877 D45 -1.54653 -0.00196 0.00000 -0.05473 -0.05548 -1.60201 Item Value Threshold Converged? Maximum Force 0.062229 0.000450 NO RMS Force 0.014203 0.000300 NO Maximum Displacement 0.701542 0.001800 NO RMS Displacement 0.129657 0.001200 NO Predicted change in Energy= 4.191331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540739 1.519507 0.016547 2 6 0 -0.909544 0.240855 -0.078661 3 6 0 -0.023154 -0.891834 0.101868 4 6 0 1.307020 -0.849492 -0.000353 5 1 0 0.507895 1.844694 0.109587 6 1 0 -1.266104 2.339895 -0.042454 7 1 0 -1.948614 -0.019166 -0.351130 8 1 0 -0.529294 -1.834575 0.378319 9 1 0 1.850076 0.096395 -0.090312 10 1 0 1.927155 -1.754856 0.050244 11 6 0 0.914891 1.430809 1.642064 12 1 0 1.181715 2.495790 1.700908 13 1 0 -0.163436 1.233100 1.626153 14 6 0 1.823340 0.465341 1.599946 15 1 0 1.550691 -0.600251 1.643981 16 1 0 2.899269 0.659846 1.508267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334179 0.000000 3 C 2.467739 1.449573 0.000000 4 C 3.004439 2.471466 1.334768 0.000000 5 H 1.101833 2.148690 2.787590 2.812353 0.000000 6 H 1.096665 2.129417 3.465519 4.098162 1.848083 7 H 2.117738 1.105223 2.161979 3.378111 3.117799 8 H 3.373555 2.158896 1.105153 2.117978 3.832102 9 H 2.784360 2.763423 2.126622 1.094397 2.213134 10 H 4.100377 3.470783 2.133349 1.098550 3.869701 11 C 2.183811 2.775869 2.940544 2.837441 1.638729 12 H 2.599432 3.553162 3.935052 3.755117 1.846689 13 H 1.677861 2.108938 2.618867 3.024062 1.767683 14 C 3.034352 3.215085 2.737828 2.134556 2.419542 15 H 3.393522 3.118928 2.222638 1.680872 3.069128 16 H 3.846804 4.147403 3.595306 2.662573 3.013112 6 7 8 9 10 6 H 0.000000 7 H 2.475130 0.000000 8 H 4.259829 2.417080 0.000000 9 H 3.840073 3.809386 3.099945 0.000000 10 H 5.193504 4.265595 2.479542 1.858178 0.000000 11 C 2.901858 3.778215 3.787539 2.378310 3.702301 12 H 3.009225 4.509415 4.840337 3.067943 4.620429 13 H 2.285853 2.943583 3.331902 2.879684 3.972649 14 C 3.969396 4.274235 3.509541 1.730262 2.709544 15 H 4.407137 4.069799 2.729798 1.892807 2.003706 16 H 4.751593 5.236448 4.387935 1.993424 2.983560 11 12 13 14 15 11 C 0.000000 12 H 1.099474 0.000000 13 H 1.096417 1.846457 0.000000 14 C 1.326342 2.131807 2.130122 0.000000 15 H 2.128250 3.118470 2.509925 1.100801 0.000000 16 H 2.133083 2.521466 3.118121 1.097206 1.850656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118679 -1.137497 0.387312 2 6 0 -1.519043 0.026485 -0.127361 3 6 0 -0.687479 1.207628 -0.248451 4 6 0 0.421354 1.441285 0.456885 5 1 0 -0.151796 -1.276638 0.897030 6 1 0 -1.758283 -2.028276 0.377749 7 1 0 -2.564117 0.155786 -0.462948 8 1 0 -1.016221 1.926368 -1.020918 9 1 0 0.873958 0.674585 1.093301 10 1 0 0.963058 2.395118 0.397129 11 6 0 0.945074 -1.237056 -0.319827 12 1 0 1.233355 -2.208285 0.107315 13 1 0 -0.006515 -1.244998 -0.864389 14 6 0 1.690682 -0.147661 -0.191488 15 1 0 1.447870 0.794495 -0.706411 16 1 0 2.587230 -0.107257 0.439725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509871 3.8688306 2.3180062 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6881121496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989249 -0.007095 0.004807 0.145992 Ang= -16.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.207571037167 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033580072 0.012736857 -0.057487024 2 6 -0.006928795 -0.022058069 -0.016599419 3 6 -0.027404757 -0.004954552 -0.014261597 4 6 -0.008194446 -0.034158215 -0.046545502 5 1 0.000864464 0.012527521 -0.040939115 6 1 -0.001560164 0.001421623 -0.001232147 7 1 -0.000785283 -0.000346234 0.005831060 8 1 -0.000451756 -0.000603493 -0.005150943 9 1 0.008147781 0.001683653 -0.044252816 10 1 0.001043372 -0.002033411 -0.001148456 11 6 0.030560982 0.015629675 0.064601741 12 1 0.003758745 0.003034100 0.004499986 13 1 -0.004261634 -0.004661401 0.051486425 14 6 0.027680697 0.022612336 0.053957234 15 1 0.007445198 -0.003163835 0.041963555 16 1 0.003665669 0.002333444 0.005277018 ------------------------------------------------------------------- Cartesian Forces: Max 0.064601741 RMS 0.024095158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062985769 RMS 0.014378775 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00706 0.01372 0.01475 0.01537 0.01660 Eigenvalues --- 0.01834 0.01928 0.02037 0.02165 0.02190 Eigenvalues --- 0.02534 0.02759 0.02971 0.03662 0.03950 Eigenvalues --- 0.04216 0.05276 0.05510 0.06815 0.06904 Eigenvalues --- 0.07544 0.07962 0.08844 0.09280 0.10928 Eigenvalues --- 0.12083 0.12157 0.15002 0.27176 0.28424 Eigenvalues --- 0.31944 0.33737 0.34869 0.35842 0.36571 Eigenvalues --- 0.36705 0.37123 0.37660 0.46700 0.72591 Eigenvalues --- 0.74130 0.84202 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D6 1 0.37399 0.34742 0.32188 0.29531 -0.26219 D20 D5 D17 D18 D2 1 -0.21235 -0.20734 -0.18419 -0.17728 -0.15848 RFO step: Lambda0=1.119041099D-02 Lambda=-8.62557902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.07312295 RMS(Int)= 0.00503564 Iteration 2 RMS(Cart)= 0.00512094 RMS(Int)= 0.00102143 Iteration 3 RMS(Cart)= 0.00002825 RMS(Int)= 0.00102100 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52123 0.02653 0.00000 0.00139 0.00162 2.52286 R2 2.08216 0.02318 0.00000 0.01549 0.01659 2.09875 R3 2.07240 0.00216 0.00000 -0.00061 -0.00061 2.07179 R4 3.17070 0.05908 0.00000 0.14757 0.14748 3.31817 R5 2.73930 0.00137 0.00000 0.00469 0.00419 2.74348 R6 2.08857 -0.00062 0.00000 -0.00042 -0.00042 2.08815 R7 2.52235 0.02681 0.00000 0.00086 0.00022 2.52257 R8 2.08844 -0.00057 0.00000 -0.00030 -0.00030 2.08813 R9 2.06811 0.02495 0.00000 0.00664 0.00602 2.07413 R10 2.07596 0.00221 0.00000 0.00146 0.00146 2.07742 R11 3.17639 0.06299 0.00000 0.11325 0.11339 3.28978 R12 3.09675 0.04444 0.00000 0.06245 0.06359 3.16034 R13 3.34044 0.01805 0.00000 -0.01483 -0.01532 3.32512 R14 3.26972 0.05198 0.00000 0.15624 0.15542 3.42514 R15 2.07770 0.00409 0.00000 0.00130 0.00130 2.07901 R16 2.07193 0.02000 0.00000 0.00650 0.00623 2.07816 R17 2.50642 0.02006 0.00000 0.00157 0.00204 2.50846 R18 2.08021 0.02484 0.00000 0.01323 0.01393 2.09415 R19 2.07342 0.00357 0.00000 -0.00136 -0.00136 2.07206 A1 2.15551 0.00154 0.00000 0.00444 0.00227 2.15778 A2 2.12971 -0.00173 0.00000 -0.00258 -0.00298 2.12673 A3 1.53782 0.01849 0.00000 0.00227 0.00168 1.53949 A4 1.99682 0.00018 0.00000 -0.00312 -0.00089 1.99593 A5 1.90503 -0.00003 0.00000 0.09766 0.09667 2.00169 A6 2.17847 0.00129 0.00000 -0.00350 -0.00711 2.17136 A7 2.09780 -0.00022 0.00000 0.00386 0.00547 2.10327 A8 2.00617 -0.00096 0.00000 -0.00149 0.00010 2.00627 A9 2.18347 0.00279 0.00000 -0.00170 -0.00506 2.17841 A10 2.00167 -0.00180 0.00000 -0.00332 -0.00178 1.99989 A11 2.09743 -0.00104 0.00000 0.00441 0.00603 2.10346 A12 2.12730 0.00310 0.00000 -0.00496 -0.00637 2.12093 A13 2.13281 -0.00156 0.00000 0.00002 0.00131 2.13412 A14 1.64512 0.01501 0.00000 0.03263 0.03141 1.67653 A15 2.02192 -0.00129 0.00000 0.00396 0.00386 2.02578 A16 1.45083 -0.01284 0.00000 -0.00958 -0.00942 1.44140 A17 1.56611 0.00180 0.00000 -0.04398 -0.04279 1.52332 A18 1.81398 0.01991 0.00000 0.07837 0.07788 1.89186 A19 1.66728 0.01298 0.00000 0.00191 0.00148 1.66875 A20 1.43607 0.00785 0.00000 0.01263 0.01274 1.44881 A21 1.90103 -0.00046 0.00000 0.01600 0.01591 1.91693 A22 1.99777 -0.00041 0.00000 -0.00056 -0.00054 1.99723 A23 2.14190 0.00164 0.00000 0.00347 0.00382 2.14572 A24 2.14350 -0.00120 0.00000 -0.00287 -0.00326 2.14024 A25 1.77655 0.01296 0.00000 0.03280 0.03213 1.80867 A26 1.76891 -0.00088 0.00000 -0.00324 -0.00484 1.76407 A27 1.40655 -0.00712 0.00000 -0.02947 -0.02888 1.37767 A28 1.51179 0.00466 0.00000 0.02063 0.02092 1.53270 A29 2.13379 -0.00436 0.00000 -0.01126 -0.01278 2.12101 A30 2.14749 0.00258 0.00000 0.00733 0.00825 2.15574 A31 2.00185 0.00174 0.00000 0.00379 0.00431 2.00615 A32 1.71157 0.00702 0.00000 0.02208 0.02069 1.73226 D1 0.14904 -0.00156 0.00000 0.06003 0.06042 0.20947 D2 -2.94896 -0.00489 0.00000 0.09298 0.09312 -2.85584 D3 -3.04693 -0.00170 0.00000 0.03017 0.03076 -3.01618 D4 0.13825 -0.00503 0.00000 0.06312 0.06345 0.20170 D5 -1.10090 0.01009 0.00000 0.14814 0.14767 -0.95323 D6 2.08428 0.00677 0.00000 0.18109 0.18036 2.26465 D7 -1.27028 -0.00550 0.00000 0.04029 0.04180 -1.22848 D8 1.92194 -0.00531 0.00000 0.06810 0.06953 1.99147 D9 2.05156 -0.00459 0.00000 0.03611 0.03512 2.08669 D10 -2.07825 0.00083 0.00000 0.05271 0.05507 -2.02319 D11 -0.35940 0.00163 0.00000 -0.19020 -0.19040 -0.54980 D12 2.74421 -0.00020 0.00000 -0.20888 -0.20978 2.53443 D13 2.74064 0.00481 0.00000 -0.22149 -0.22133 2.51931 D14 -0.43893 0.00298 0.00000 -0.24017 -0.24071 -0.67964 D15 0.15884 -0.00414 0.00000 0.09497 0.09404 0.25287 D16 -3.03657 0.00155 0.00000 0.07227 0.07120 -2.96537 D17 1.63447 -0.00993 0.00000 0.10376 0.10196 1.73643 D18 -2.94284 -0.00221 0.00000 0.11477 0.11467 -2.82816 D19 0.14494 0.00348 0.00000 0.09207 0.09184 0.23678 D20 -1.46721 -0.00800 0.00000 0.12357 0.12260 -1.34461 D21 1.41118 0.00989 0.00000 0.00934 0.00880 1.41998 D22 -1.67982 0.00456 0.00000 0.03078 0.03035 -1.64947 D23 -0.17271 0.00044 0.00000 -0.02387 -0.02317 -0.19588 D24 -1.84797 -0.00119 0.00000 0.05938 0.06134 -1.78663 D25 0.27500 0.00033 0.00000 0.05113 0.05176 0.32676 D26 2.30107 -0.00040 0.00000 0.06175 0.06307 2.36413 D27 -2.18426 -0.00589 0.00000 0.00787 0.00756 -2.17670 D28 1.96929 -0.01011 0.00000 -0.00071 -0.00186 1.96743 D29 -1.84867 0.00672 0.00000 0.06174 0.06302 -1.78565 D30 0.26725 0.00137 0.00000 0.04651 0.04683 0.31407 D31 2.28703 0.00320 0.00000 0.05030 0.05064 2.33767 D32 1.40844 0.00442 0.00000 -0.01707 -0.01653 1.39191 D33 -1.73822 0.01131 0.00000 -0.01032 -0.00972 -1.74794 D34 -0.12975 0.00541 0.00000 -0.05988 -0.05911 -0.18886 D35 -1.62998 0.01514 0.00000 -0.02095 -0.02009 -1.65006 D36 1.49990 0.01112 0.00000 -0.03518 -0.03480 1.46510 D37 -1.75204 -0.00469 0.00000 -0.08750 -0.08724 -1.83928 D38 3.03092 0.00504 0.00000 -0.04858 -0.04821 2.98270 D39 -0.12239 0.00101 0.00000 -0.06280 -0.06292 -0.18532 D40 1.39503 -0.01214 0.00000 -0.09480 -0.09461 1.30042 D41 -0.10520 -0.00241 0.00000 -0.05587 -0.05559 -0.16079 D42 3.02468 -0.00644 0.00000 -0.07009 -0.07030 2.95438 D43 -0.17372 0.00053 0.00000 -0.02463 -0.02396 -0.19768 D44 1.52877 -0.00453 0.00000 -0.04566 -0.04579 1.48298 D45 -1.60201 -0.00083 0.00000 -0.03256 -0.03230 -1.63432 Item Value Threshold Converged? Maximum Force 0.062986 0.000450 NO RMS Force 0.014379 0.000300 NO Maximum Displacement 0.385272 0.001800 NO RMS Displacement 0.075276 0.001200 NO Predicted change in Energy=-2.416399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580263 1.527053 0.003307 2 6 0 -0.929249 0.246390 -0.139654 3 6 0 -0.052887 -0.878227 0.134059 4 6 0 1.272708 -0.867229 -0.022783 5 1 0 0.465766 1.865739 0.160066 6 1 0 -1.307713 2.340332 -0.103296 7 1 0 -1.917195 -0.022819 -0.555007 8 1 0 -0.561368 -1.766671 0.550138 9 1 0 1.827533 0.071005 -0.151497 10 1 0 1.878816 -1.782250 0.039481 11 6 0 0.944875 1.406190 1.695033 12 1 0 1.163094 2.479146 1.802288 13 1 0 -0.126628 1.161241 1.659685 14 6 0 1.893545 0.481367 1.612710 15 1 0 1.653974 -0.599789 1.654645 16 1 0 2.956159 0.714577 1.475800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335038 0.000000 3 C 2.465886 1.451789 0.000000 4 C 3.027668 2.470307 1.334887 0.000000 5 H 1.110611 2.158284 2.792673 2.855469 0.000000 6 H 1.096344 2.128180 3.462664 4.117463 1.854677 7 H 2.121604 1.105002 2.163834 3.342420 3.123537 8 H 3.338862 2.159529 1.104992 2.121572 3.794939 9 H 2.818070 2.762380 2.125691 1.097580 2.274324 10 H 4.123089 3.468818 2.134872 1.099321 3.913959 11 C 2.280919 2.867674 2.941212 2.868240 1.672380 12 H 2.679945 3.624119 3.941263 3.813283 1.886645 13 H 1.755902 2.172274 2.548019 2.983879 1.759576 14 C 3.131032 3.330789 2.797052 2.208843 2.462765 15 H 3.498885 3.257080 2.302843 1.740877 3.118403 16 H 3.915946 4.233826 3.659461 2.753520 3.042760 6 7 8 9 10 6 H 0.000000 7 H 2.481933 0.000000 8 H 4.225101 2.469946 0.000000 9 H 3.870650 3.767573 3.094542 0.000000 10 H 5.212488 4.225957 2.493092 1.863775 0.000000 11 C 3.029977 3.911035 3.694130 2.443660 3.712041 12 H 3.123364 4.615717 4.750643 3.171419 4.666824 13 H 2.427616 3.084314 3.161133 2.878843 3.912929 14 C 4.080254 4.413041 3.494185 1.812506 2.756670 15 H 4.528384 4.238951 2.736657 1.934486 2.014330 16 H 4.828791 5.330808 4.403003 2.082325 3.075358 11 12 13 14 15 11 C 0.000000 12 H 1.100163 0.000000 13 H 1.099713 1.849484 0.000000 14 C 1.327422 2.135561 2.132026 0.000000 15 H 2.128005 3.121315 2.504356 1.108175 0.000000 16 H 2.138143 2.536806 3.120401 1.096486 1.858824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122724 -1.186307 0.368884 2 6 0 -1.562736 -0.019103 -0.106880 3 6 0 -0.731019 1.155684 -0.296128 4 6 0 0.324513 1.471591 0.457514 5 1 0 -0.128359 -1.321001 0.844860 6 1 0 -1.757564 -2.079958 0.387149 7 1 0 -2.636418 0.130495 -0.321020 8 1 0 -0.999949 1.773083 -1.172200 9 1 0 0.783283 0.742010 1.137164 10 1 0 0.827277 2.446477 0.384492 11 6 0 1.045668 -1.187881 -0.338691 12 1 0 1.344361 -2.178453 0.035353 13 1 0 0.096761 -1.178669 -0.894441 14 6 0 1.767122 -0.092193 -0.136156 15 1 0 1.526290 0.862401 -0.644881 16 1 0 2.619372 -0.047130 0.552262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634727 3.6443837 2.2453397 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6654587861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.001152 0.008510 -0.019695 Ang= 2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.183038703384 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023160684 0.011477017 -0.048178187 2 6 -0.001735652 -0.011979856 -0.012574907 3 6 -0.019882493 -0.004549523 -0.010204357 4 6 -0.009433228 -0.026933872 -0.035364630 5 1 -0.006109888 0.009970563 -0.032798381 6 1 -0.000979257 0.001292848 -0.001666093 7 1 -0.002468430 -0.000625430 0.008127742 8 1 -0.001085457 -0.002261889 -0.007726922 9 1 0.004204649 -0.000931485 -0.038688232 10 1 0.000611749 -0.000864138 0.000236898 11 6 0.025223196 0.009725137 0.052078552 12 1 0.002895960 0.001757028 0.002064269 13 1 -0.001148059 -0.006609617 0.044743868 14 6 0.020750172 0.016597216 0.042498516 15 1 0.009530043 0.002108810 0.031706000 16 1 0.002787380 0.001827190 0.005745864 ------------------------------------------------------------------- Cartesian Forces: Max 0.052078552 RMS 0.019318936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050580550 RMS 0.011259295 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00602 0.01377 0.01474 0.01534 0.01662 Eigenvalues --- 0.01834 0.01931 0.02052 0.02161 0.02185 Eigenvalues --- 0.02534 0.02757 0.02960 0.03646 0.03930 Eigenvalues --- 0.04224 0.05255 0.05502 0.06797 0.06866 Eigenvalues --- 0.07534 0.07934 0.08772 0.09161 0.10787 Eigenvalues --- 0.12062 0.12143 0.14643 0.27061 0.28326 Eigenvalues --- 0.31823 0.33682 0.34849 0.35802 0.36564 Eigenvalues --- 0.36702 0.37104 0.37629 0.46515 0.72266 Eigenvalues --- 0.74005 0.84087 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D6 1 0.34942 0.32713 0.31872 0.29643 -0.24881 D5 D20 A5 D8 D17 1 -0.21592 -0.19099 -0.17720 -0.17246 -0.16702 RFO step: Lambda0=1.091261288D-02 Lambda=-6.45937000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.06655503 RMS(Int)= 0.00292618 Iteration 2 RMS(Cart)= 0.00291677 RMS(Int)= 0.00096678 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00096677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52286 0.01810 0.00000 -0.00151 -0.00132 2.52153 R2 2.09875 0.01403 0.00000 0.00470 0.00550 2.10425 R3 2.07179 0.00177 0.00000 0.00034 0.00034 2.07213 R4 3.31817 0.04796 0.00000 0.16425 0.16368 3.48186 R5 2.74348 0.00188 0.00000 0.00526 0.00498 2.74846 R6 2.08815 -0.00070 0.00000 -0.00018 -0.00018 2.08797 R7 2.52257 0.01890 0.00000 0.00149 0.00135 2.52392 R8 2.08813 -0.00059 0.00000 -0.00077 -0.00077 2.08737 R9 2.07413 0.01744 0.00000 0.00261 0.00222 2.07635 R10 2.07742 0.00107 0.00000 0.00059 0.00059 2.07801 R11 3.28978 0.05058 0.00000 0.08747 0.08769 3.37747 R12 3.16034 0.03698 0.00000 0.04523 0.04624 3.20658 R13 3.32512 0.01474 0.00000 0.01025 0.01062 3.33574 R14 3.42514 0.04318 0.00000 0.16517 0.16400 3.58914 R15 2.07901 0.00249 0.00000 0.00191 0.00191 2.08092 R16 2.07816 0.01379 0.00000 -0.00189 -0.00248 2.07567 R17 2.50846 0.01378 0.00000 0.00012 0.00022 2.50868 R18 2.09415 0.01619 0.00000 0.00635 0.00717 2.10131 R19 2.07206 0.00237 0.00000 -0.00141 -0.00141 2.07065 A1 2.15778 0.00129 0.00000 0.00175 -0.00078 2.15700 A2 2.12673 -0.00166 0.00000 -0.00252 -0.00278 2.12395 A3 1.53949 0.01337 0.00000 -0.00763 -0.00822 1.53127 A4 1.99593 0.00038 0.00000 -0.00133 0.00107 1.99701 A5 2.00169 -0.00054 0.00000 0.09976 0.09875 2.10045 A6 2.17136 0.00170 0.00000 -0.00073 -0.00394 2.16742 A7 2.10327 -0.00024 0.00000 0.00500 0.00661 2.10989 A8 2.00627 -0.00126 0.00000 -0.00515 -0.00362 2.00265 A9 2.17841 0.00146 0.00000 -0.00293 -0.00504 2.17336 A10 1.99989 -0.00120 0.00000 -0.00341 -0.00248 1.99742 A11 2.10346 -0.00033 0.00000 0.00573 0.00680 2.11026 A12 2.12093 0.00223 0.00000 -0.00264 -0.00329 2.11764 A13 2.13412 -0.00080 0.00000 -0.00188 -0.00098 2.13314 A14 1.67653 0.01108 0.00000 0.03964 0.03836 1.71489 A15 2.02578 -0.00116 0.00000 0.00369 0.00337 2.02915 A16 1.44140 -0.01005 0.00000 0.00552 0.00558 1.44698 A17 1.52332 0.00199 0.00000 -0.05762 -0.05619 1.46713 A18 1.89186 0.01531 0.00000 0.07182 0.07148 1.96334 A19 1.66875 0.00978 0.00000 -0.01987 -0.02054 1.64822 A20 1.44881 0.00618 0.00000 -0.00451 -0.00421 1.44460 A21 1.91693 -0.00057 0.00000 0.02703 0.02660 1.94353 A22 1.99723 -0.00030 0.00000 -0.00071 -0.00087 1.99636 A23 2.14572 0.00090 0.00000 -0.00336 -0.00281 2.14291 A24 2.14024 -0.00061 0.00000 0.00409 0.00364 2.14388 A25 1.80867 0.00882 0.00000 0.00291 0.00247 1.81114 A26 1.76407 -0.00041 0.00000 0.00015 -0.00180 1.76227 A27 1.37767 -0.00570 0.00000 -0.02877 -0.02819 1.34948 A28 1.53270 0.00367 0.00000 0.02456 0.02514 1.55785 A29 2.12101 -0.00316 0.00000 -0.00530 -0.00653 2.11449 A30 2.15574 0.00185 0.00000 0.00319 0.00390 2.15965 A31 2.00615 0.00126 0.00000 0.00203 0.00253 2.00868 A32 1.73226 0.00617 0.00000 0.01930 0.01724 1.74950 D1 0.20947 -0.00160 0.00000 0.04357 0.04364 0.25311 D2 -2.85584 -0.00475 0.00000 0.05838 0.05821 -2.79763 D3 -3.01618 -0.00152 0.00000 0.01134 0.01177 -3.00441 D4 0.20170 -0.00468 0.00000 0.02615 0.02634 0.22804 D5 -0.95323 0.00653 0.00000 0.12648 0.12591 -0.82732 D6 2.26465 0.00337 0.00000 0.14129 0.14048 2.40513 D7 -1.22848 -0.00364 0.00000 0.05966 0.06088 -1.16760 D8 1.99147 -0.00362 0.00000 0.08977 0.09082 2.08229 D9 2.08669 -0.00392 0.00000 0.02233 0.02163 2.10831 D10 -2.02319 0.00121 0.00000 0.04313 0.04536 -1.97783 D11 -0.54980 0.00247 0.00000 -0.15987 -0.16033 -0.71013 D12 2.53443 0.00118 0.00000 -0.17185 -0.17299 2.36144 D13 2.51931 0.00551 0.00000 -0.17355 -0.17369 2.34563 D14 -0.67964 0.00422 0.00000 -0.18553 -0.18635 -0.86599 D15 0.25287 -0.00433 0.00000 0.04600 0.04495 0.29783 D16 -2.96537 -0.00001 0.00000 0.03279 0.03165 -2.93372 D17 1.73643 -0.00929 0.00000 0.07638 0.07440 1.81083 D18 -2.82816 -0.00295 0.00000 0.05895 0.05870 -2.76946 D19 0.23678 0.00137 0.00000 0.04575 0.04540 0.28218 D20 -1.34461 -0.00791 0.00000 0.08933 0.08815 -1.25646 D21 1.41998 0.00756 0.00000 0.01858 0.01809 1.43807 D22 -1.64947 0.00349 0.00000 0.03122 0.03079 -1.61868 D23 -0.19588 0.00085 0.00000 -0.03173 -0.03064 -0.22651 D24 -1.78663 -0.00061 0.00000 0.07713 0.07813 -1.70850 D25 0.32676 0.00021 0.00000 0.07124 0.07239 0.39915 D26 2.36413 -0.00012 0.00000 0.08410 0.08520 2.44934 D27 -2.17670 -0.00454 0.00000 -0.00992 -0.01056 -2.18726 D28 1.96743 -0.00762 0.00000 -0.00705 -0.00844 1.95899 D29 -1.78565 0.00486 0.00000 0.07033 0.07128 -1.71438 D30 0.31407 0.00102 0.00000 0.06165 0.06189 0.37596 D31 2.33767 0.00224 0.00000 0.06190 0.06199 2.39966 D32 1.39191 0.00341 0.00000 -0.01408 -0.01347 1.37844 D33 -1.74794 0.00860 0.00000 -0.02611 -0.02532 -1.77326 D34 -0.18886 0.00494 0.00000 -0.06100 -0.06054 -0.24940 D35 -1.65006 0.01232 0.00000 -0.02645 -0.02553 -1.67559 D36 1.46510 0.00962 0.00000 -0.02999 -0.02985 1.43525 D37 -1.83928 -0.00284 0.00000 -0.07226 -0.07210 -1.91138 D38 2.98270 0.00454 0.00000 -0.03771 -0.03709 2.94561 D39 -0.18532 0.00184 0.00000 -0.04125 -0.04141 -0.22673 D40 1.30042 -0.00847 0.00000 -0.05920 -0.05926 1.24116 D41 -0.16079 -0.00109 0.00000 -0.02465 -0.02425 -0.18503 D42 2.95438 -0.00379 0.00000 -0.02820 -0.02857 2.92581 D43 -0.19768 0.00075 0.00000 -0.03396 -0.03305 -0.23073 D44 1.48298 -0.00272 0.00000 -0.05024 -0.05085 1.43212 D45 -1.63432 -0.00025 0.00000 -0.04701 -0.04692 -1.68123 Item Value Threshold Converged? Maximum Force 0.050581 0.000450 NO RMS Force 0.011259 0.000300 NO Maximum Displacement 0.297714 0.001800 NO RMS Displacement 0.066605 0.001200 NO Predicted change in Energy=-1.602305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618954 1.539624 -0.006070 2 6 0 -0.940025 0.257780 -0.191120 3 6 0 -0.077544 -0.859534 0.159719 4 6 0 1.243449 -0.886449 -0.035415 5 1 0 0.414802 1.890157 0.213950 6 1 0 -1.346095 2.344571 -0.166363 7 1 0 -1.872568 -0.023803 -0.712551 8 1 0 -0.591523 -1.688469 0.678182 9 1 0 1.812356 0.034899 -0.221762 10 1 0 1.831884 -1.810203 0.062647 11 6 0 0.965955 1.373151 1.733236 12 1 0 1.140627 2.450213 1.881596 13 1 0 -0.093712 1.085877 1.700714 14 6 0 1.953951 0.494285 1.615690 15 1 0 1.758036 -0.599684 1.651991 16 1 0 3.000530 0.773641 1.450531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334337 0.000000 3 C 2.465070 1.454425 0.000000 4 C 3.058633 2.470033 1.335599 0.000000 5 H 1.113523 2.159698 2.793948 2.908329 0.000000 6 H 1.096525 2.126077 3.461479 4.142750 1.857926 7 H 2.124846 1.104905 2.163657 3.303367 3.123093 8 H 3.299930 2.159866 1.104587 2.125930 3.746300 9 H 2.867401 2.761561 2.125385 1.098755 2.363257 10 H 4.151225 3.467626 2.135208 1.099633 3.965309 11 C 2.358990 2.929157 2.923991 2.882867 1.696848 12 H 2.736527 3.664973 3.924694 3.849521 1.903031 13 H 1.842519 2.231821 2.481844 2.948256 1.765196 14 C 3.216004 3.419883 2.842473 2.266581 2.506454 15 H 3.602206 3.378142 2.379864 1.787281 3.173570 16 H 3.976063 4.299896 3.715911 2.837475 3.075992 6 7 8 9 10 6 H 0.000000 7 H 2.486904 0.000000 8 H 4.189039 2.519192 0.000000 9 H 3.913243 3.717928 3.091688 0.000000 10 H 5.235852 4.185108 2.503319 1.866995 0.000000 11 C 3.146063 3.998821 3.593381 2.515816 3.697897 12 H 3.223210 4.682915 4.645130 3.272472 4.683754 13 H 2.576577 3.196805 2.998396 2.904060 3.844277 14 C 4.182054 4.509032 3.481778 1.899293 2.781638 15 H 4.648729 4.370811 2.766620 1.979040 1.999207 16 H 4.896459 5.390911 4.422821 2.180380 3.157246 11 12 13 14 15 11 C 0.000000 12 H 1.101173 0.000000 13 H 1.098398 1.848709 0.000000 14 C 1.327538 2.134913 2.133105 0.000000 15 H 2.127456 3.120221 2.504488 1.111966 0.000000 16 H 2.139820 2.540856 3.120003 1.095739 1.862901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171438 -1.193588 0.350674 2 6 0 -1.594540 -0.005683 -0.085585 3 6 0 -0.722682 1.131812 -0.333213 4 6 0 0.300328 1.485864 0.449042 5 1 0 -0.161168 -1.365759 0.786155 6 1 0 -1.841497 -2.059962 0.403449 7 1 0 -2.672864 0.203489 -0.205081 8 1 0 -0.924649 1.665096 -1.279219 9 1 0 0.726104 0.788281 1.183450 10 1 0 0.814810 2.451597 0.340134 11 6 0 1.079418 -1.170727 -0.354986 12 1 0 1.350152 -2.186858 -0.028237 13 1 0 0.147445 -1.113654 -0.933473 14 6 0 1.823873 -0.105874 -0.082530 15 1 0 1.630624 0.872293 -0.574783 16 1 0 2.641286 -0.105337 0.647182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5790593 3.4813582 2.1914246 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8967718231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001061 0.006871 0.001500 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.166480685269 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016504719 0.011289827 -0.041586086 2 6 0.001623077 -0.007619581 -0.009321711 3 6 -0.013986878 -0.003125605 -0.007942973 4 6 -0.010836909 -0.021541381 -0.026735787 5 1 -0.009705637 0.008915592 -0.026681369 6 1 -0.000493553 0.001201136 -0.001579972 7 1 -0.003973400 -0.000703973 0.008997613 8 1 -0.001545782 -0.003782140 -0.008757408 9 1 0.001808420 -0.002723150 -0.033661320 10 1 0.000520081 -0.000362117 0.000435406 11 6 0.022621276 0.007522665 0.043683327 12 1 0.002385165 0.001183017 0.000478412 13 1 -0.000624264 -0.008392550 0.038722056 14 6 0.016170692 0.011421375 0.033617783 15 1 0.010113435 0.005269508 0.024561258 16 1 0.002428995 0.001447378 0.005770771 ------------------------------------------------------------------- Cartesian Forces: Max 0.043683327 RMS 0.016083865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041689540 RMS 0.009160600 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00635 0.01373 0.01471 0.01528 0.01660 Eigenvalues --- 0.01834 0.01925 0.02047 0.02155 0.02181 Eigenvalues --- 0.02532 0.02752 0.02945 0.03618 0.03903 Eigenvalues --- 0.04217 0.05201 0.05490 0.06740 0.06812 Eigenvalues --- 0.07518 0.07876 0.08543 0.09011 0.10524 Eigenvalues --- 0.12036 0.12129 0.14264 0.26892 0.28188 Eigenvalues --- 0.31647 0.33580 0.34818 0.35760 0.36554 Eigenvalues --- 0.36699 0.37067 0.37578 0.46301 0.71919 Eigenvalues --- 0.73845 0.83912 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D6 1 0.32777 0.31421 0.30239 0.28883 -0.23791 D8 D5 A5 D26 D24 1 -0.21462 -0.21039 -0.19333 -0.17742 -0.15863 RFO step: Lambda0=8.170132358D-03 Lambda=-5.13887468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.06839440 RMS(Int)= 0.00336492 Iteration 2 RMS(Cart)= 0.00324344 RMS(Int)= 0.00123796 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00123795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52153 0.01389 0.00000 -0.00285 -0.00281 2.51873 R2 2.10425 0.00915 0.00000 0.00020 0.00103 2.10528 R3 2.07213 0.00144 0.00000 0.00108 0.00108 2.07321 R4 3.48186 0.03930 0.00000 0.16514 0.16400 3.64585 R5 2.74846 0.00156 0.00000 0.00412 0.00384 2.75230 R6 2.08797 -0.00071 0.00000 0.00021 0.00021 2.08818 R7 2.52392 0.01296 0.00000 0.00102 0.00127 2.52519 R8 2.08737 -0.00055 0.00000 -0.00070 -0.00070 2.08666 R9 2.07635 0.01234 0.00000 -0.00066 -0.00069 2.07566 R10 2.07801 0.00062 0.00000 0.00084 0.00084 2.07885 R11 3.37747 0.04169 0.00000 0.06648 0.06683 3.44430 R12 3.20658 0.03118 0.00000 0.02023 0.02158 3.22816 R13 3.33574 0.01285 0.00000 0.00451 0.00539 3.34113 R14 3.58914 0.03621 0.00000 0.16059 0.15901 3.74815 R15 2.08092 0.00160 0.00000 0.00223 0.00223 2.08315 R16 2.07567 0.01070 0.00000 -0.00489 -0.00585 2.06983 R17 2.50868 0.01058 0.00000 -0.00021 -0.00034 2.50835 R18 2.10131 0.01075 0.00000 0.00176 0.00283 2.10415 R19 2.07065 0.00182 0.00000 -0.00051 -0.00051 2.07013 A1 2.15700 0.00094 0.00000 0.00118 -0.00275 2.15425 A2 2.12395 -0.00143 0.00000 -0.00347 -0.00366 2.12029 A3 1.53127 0.00996 0.00000 -0.01747 -0.01796 1.51330 A4 1.99701 0.00052 0.00000 -0.00068 0.00303 2.00004 A5 2.10045 -0.00103 0.00000 0.11412 0.11250 2.21295 A6 2.16742 0.00193 0.00000 0.00009 -0.00392 2.16350 A7 2.10989 -0.00043 0.00000 0.00426 0.00631 2.11620 A8 2.00265 -0.00129 0.00000 -0.00529 -0.00339 1.99926 A9 2.17336 0.00095 0.00000 -0.00404 -0.00596 2.16740 A10 1.99742 -0.00080 0.00000 -0.00227 -0.00145 1.99597 A11 2.11026 -0.00020 0.00000 0.00590 0.00693 2.11719 A12 2.11764 0.00179 0.00000 0.00143 0.00130 2.11894 A13 2.13314 -0.00042 0.00000 -0.00374 -0.00312 2.13002 A14 1.71489 0.00832 0.00000 0.04013 0.03862 1.75351 A15 2.02915 -0.00111 0.00000 0.00205 0.00156 2.03071 A16 1.44698 -0.00819 0.00000 0.01140 0.01118 1.45817 A17 1.46713 0.00240 0.00000 -0.05526 -0.05349 1.41364 A18 1.96334 0.01211 0.00000 0.07686 0.07600 2.03934 A19 1.64822 0.00783 0.00000 -0.03322 -0.03422 1.61400 A20 1.44460 0.00508 0.00000 -0.01612 -0.01558 1.42902 A21 1.94353 -0.00076 0.00000 0.03860 0.03767 1.98121 A22 1.99636 -0.00024 0.00000 -0.00027 -0.00078 1.99557 A23 2.14291 0.00076 0.00000 -0.00609 -0.00521 2.13769 A24 2.14388 -0.00048 0.00000 0.00617 0.00561 2.14949 A25 1.81114 0.00623 0.00000 -0.01159 -0.01210 1.79904 A26 1.76227 -0.00023 0.00000 0.00717 0.00489 1.76716 A27 1.34948 -0.00459 0.00000 -0.02975 -0.02929 1.32020 A28 1.55785 0.00298 0.00000 0.02986 0.03078 1.58862 A29 2.11449 -0.00236 0.00000 0.00093 -0.00024 2.11425 A30 2.15965 0.00139 0.00000 -0.00117 -0.00057 2.15908 A31 2.00868 0.00093 0.00000 0.00050 0.00101 2.00969 A32 1.74950 0.00538 0.00000 0.01427 0.01136 1.76086 D1 0.25311 -0.00177 0.00000 0.03010 0.02993 0.28304 D2 -2.79763 -0.00463 0.00000 0.04351 0.04325 -2.75438 D3 -3.00441 -0.00134 0.00000 -0.00270 -0.00242 -3.00683 D4 0.22804 -0.00419 0.00000 0.01072 0.01090 0.23894 D5 -0.82732 0.00406 0.00000 0.12429 0.12310 -0.70422 D6 2.40513 0.00120 0.00000 0.13770 0.13642 2.54155 D7 -1.16760 -0.00239 0.00000 0.09288 0.09407 -1.07353 D8 2.08229 -0.00268 0.00000 0.12370 0.12477 2.20706 D9 2.10831 -0.00346 0.00000 0.01354 0.01284 2.12116 D10 -1.97783 0.00133 0.00000 0.03995 0.04290 -1.93493 D11 -0.71013 0.00302 0.00000 -0.16324 -0.16387 -0.87399 D12 2.36144 0.00217 0.00000 -0.16952 -0.17089 2.19055 D13 2.34563 0.00575 0.00000 -0.17548 -0.17592 2.16971 D14 -0.86599 0.00490 0.00000 -0.18176 -0.18294 -1.04893 D15 0.29783 -0.00419 0.00000 0.03147 0.03016 0.32799 D16 -2.93372 -0.00061 0.00000 0.02813 0.02683 -2.90688 D17 1.81083 -0.00861 0.00000 0.06916 0.06686 1.87768 D18 -2.76946 -0.00327 0.00000 0.03847 0.03802 -2.73144 D19 0.28218 0.00031 0.00000 0.03512 0.03469 0.31687 D20 -1.25646 -0.00769 0.00000 0.07616 0.07471 -1.18175 D21 1.43807 0.00596 0.00000 0.01305 0.01271 1.45078 D22 -1.61868 0.00256 0.00000 0.01649 0.01610 -1.60258 D23 -0.22651 0.00123 0.00000 -0.04075 -0.03920 -0.26571 D24 -1.70850 -0.00056 0.00000 0.09508 0.09571 -1.61279 D25 0.39915 -0.00001 0.00000 0.09527 0.09684 0.49599 D26 2.44934 -0.00012 0.00000 0.10603 0.10696 2.55630 D27 -2.18726 -0.00388 0.00000 -0.03588 -0.03712 -2.22439 D28 1.95899 -0.00656 0.00000 -0.02694 -0.02897 1.93001 D29 -1.71438 0.00358 0.00000 0.08335 0.08430 -1.63008 D30 0.37596 0.00075 0.00000 0.08043 0.08064 0.45660 D31 2.39966 0.00151 0.00000 0.07697 0.07682 2.47648 D32 1.37844 0.00278 0.00000 -0.01136 -0.01079 1.36765 D33 -1.77326 0.00710 0.00000 -0.03229 -0.03161 -1.80487 D34 -0.24940 0.00467 0.00000 -0.06687 -0.06672 -0.31612 D35 -1.67559 0.01045 0.00000 -0.03624 -0.03519 -1.71079 D36 1.43525 0.00857 0.00000 -0.02538 -0.02541 1.40984 D37 -1.91138 -0.00160 0.00000 -0.06994 -0.07000 -1.98138 D38 2.94561 0.00417 0.00000 -0.03931 -0.03847 2.90714 D39 -0.22673 0.00229 0.00000 -0.02846 -0.02869 -0.25542 D40 1.24116 -0.00628 0.00000 -0.04732 -0.04754 1.19362 D41 -0.18503 -0.00050 0.00000 -0.01669 -0.01601 -0.20104 D42 2.92581 -0.00238 0.00000 -0.00584 -0.00622 2.91958 D43 -0.23073 0.00097 0.00000 -0.04438 -0.04300 -0.27372 D44 1.43212 -0.00159 0.00000 -0.05350 -0.05432 1.37781 D45 -1.68123 0.00013 0.00000 -0.06344 -0.06329 -1.74452 Item Value Threshold Converged? Maximum Force 0.041690 0.000450 NO RMS Force 0.009161 0.000300 NO Maximum Displacement 0.271989 0.001800 NO RMS Displacement 0.068509 0.001200 NO Predicted change in Energy=-9.563031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660130 1.556500 -0.010202 2 6 0 -0.943218 0.273712 -0.235617 3 6 0 -0.097954 -0.833079 0.190764 4 6 0 1.216043 -0.906727 -0.040777 5 1 0 0.351038 1.919181 0.285002 6 1 0 -1.381927 2.350971 -0.237013 7 1 0 -1.808201 -0.021915 -0.856481 8 1 0 -0.616626 -1.593645 0.800527 9 1 0 1.802923 -0.014426 -0.297352 10 1 0 1.781758 -1.839898 0.098272 11 6 0 0.980833 1.332053 1.760407 12 1 0 1.113139 2.409478 1.952335 13 1 0 -0.063430 1.002296 1.738802 14 6 0 2.006891 0.504221 1.606177 15 1 0 1.865221 -0.599834 1.634463 16 1 0 3.034807 0.837167 1.425666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332853 0.000000 3 C 2.463030 1.456454 0.000000 4 C 3.096522 2.468564 1.336272 0.000000 5 H 1.114066 2.157246 2.790235 2.973235 0.000000 6 H 1.097095 2.123081 3.459734 4.171397 1.860675 7 H 2.127358 1.105018 2.163251 3.254892 3.119800 8 H 3.253089 2.160388 1.104215 2.130334 3.679957 9 H 2.935454 2.761906 2.126449 1.098390 2.487155 10 H 4.184508 3.464726 2.134375 1.100080 4.026475 11 C 2.424499 2.967520 2.883636 2.883006 1.708269 12 H 2.779138 3.684730 3.883820 3.870440 1.897680 13 H 1.929303 2.281050 2.401294 2.906600 1.768049 14 C 3.291348 3.485467 2.867427 2.308392 2.547443 15 H 3.705685 3.485342 2.448004 1.822647 3.234073 16 H 4.028860 4.347646 3.758842 2.915394 3.110383 6 7 8 9 10 6 H 0.000000 7 H 2.489185 0.000000 8 H 4.149960 2.576016 0.000000 9 H 3.967620 3.654162 3.090872 0.000000 10 H 5.261626 4.135749 2.511185 1.867971 0.000000 11 C 3.257379 4.057099 3.468855 2.592915 3.669529 12 H 3.319943 4.726029 4.510404 3.378195 4.684207 13 H 2.731521 3.290703 2.815190 2.943284 3.764853 14 C 4.276906 4.571262 3.454411 1.983437 2.796311 15 H 4.770078 4.475804 2.800478 2.019528 1.976008 16 H 4.956172 5.422264 4.430871 2.282880 3.240183 11 12 13 14 15 11 C 0.000000 12 H 1.102355 0.000000 13 H 1.095305 1.846639 0.000000 14 C 1.327361 2.132750 2.133518 0.000000 15 H 2.128424 3.118113 2.509462 1.113466 0.000000 16 H 2.139105 2.538178 3.118397 1.095468 1.864538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242320 -1.180853 0.330787 2 6 0 -1.616343 0.036774 -0.061626 3 6 0 -0.685744 1.114344 -0.368366 4 6 0 0.313266 1.494600 0.433512 5 1 0 -0.221592 -1.417076 0.709544 6 1 0 -1.967083 -1.998329 0.431129 7 1 0 -2.681582 0.329709 -0.084402 8 1 0 -0.818715 1.559661 -1.370016 9 1 0 0.690284 0.837807 1.229088 10 1 0 0.857487 2.438317 0.280548 11 6 0 1.078799 -1.166390 -0.369493 12 1 0 1.304351 -2.209506 -0.093413 13 1 0 0.173027 -1.045014 -0.973264 14 6 0 1.863801 -0.152533 -0.026342 15 1 0 1.744890 0.851337 -0.493154 16 1 0 2.650175 -0.222556 0.733106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031269 3.3634222 2.1549174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3599044018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.001504 0.006014 0.011438 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.156501948932 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012409660 0.012091443 -0.037364753 2 6 0.003733716 -0.005547646 -0.007151308 3 6 -0.009524677 -0.002388101 -0.007059422 4 6 -0.012213106 -0.018846720 -0.020879568 5 1 -0.012263368 0.009125610 -0.022325944 6 1 -0.000011486 0.001169047 -0.001159705 7 1 -0.005359949 -0.000828780 0.009312460 8 1 -0.001968862 -0.005172840 -0.009107331 9 1 0.000236777 -0.003723249 -0.029568490 10 1 0.000530253 -0.000007650 0.000494530 11 6 0.022206134 0.006741565 0.038821973 12 1 0.002115830 0.000948205 -0.000673468 13 1 -0.001310590 -0.010101727 0.034089977 14 6 0.014031166 0.008309077 0.027770228 15 1 0.010021651 0.007178155 0.019306123 16 1 0.002186172 0.001053610 0.005494697 ------------------------------------------------------------------- Cartesian Forces: Max 0.038821973 RMS 0.014176957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035884816 RMS 0.007899467 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00566 0.01366 0.01467 0.01520 0.01656 Eigenvalues --- 0.01834 0.01918 0.02042 0.02144 0.02177 Eigenvalues --- 0.02530 0.02742 0.02923 0.03580 0.03868 Eigenvalues --- 0.04202 0.05140 0.05474 0.06666 0.06756 Eigenvalues --- 0.07494 0.07806 0.08348 0.08892 0.10269 Eigenvalues --- 0.12015 0.12111 0.13844 0.26665 0.28008 Eigenvalues --- 0.31398 0.33422 0.34779 0.35715 0.36543 Eigenvalues --- 0.36694 0.37024 0.37510 0.46057 0.71503 Eigenvalues --- 0.73613 0.83780 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D8 1 -0.32198 -0.30967 -0.28947 -0.27716 0.25512 D6 D7 D5 A5 D26 1 0.23218 0.20298 0.19694 0.19650 0.18739 RFO step: Lambda0=6.150996439D-03 Lambda=-4.32154842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.07273612 RMS(Int)= 0.00432848 Iteration 2 RMS(Cart)= 0.00398752 RMS(Int)= 0.00171143 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00171139 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51873 0.01249 0.00000 -0.00375 -0.00377 2.51496 R2 2.10528 0.00678 0.00000 -0.00111 -0.00002 2.10526 R3 2.07321 0.00109 0.00000 0.00178 0.00178 2.07499 R4 3.64585 0.03325 0.00000 0.15830 0.15630 3.80215 R5 2.75230 0.00177 0.00000 0.00413 0.00380 2.75610 R6 2.08818 -0.00081 0.00000 0.00058 0.00058 2.08876 R7 2.52519 0.00877 0.00000 0.00018 0.00073 2.52592 R8 2.08666 -0.00054 0.00000 -0.00049 -0.00049 2.08617 R9 2.07566 0.00940 0.00000 -0.00236 -0.00222 2.07343 R10 2.07885 0.00034 0.00000 0.00067 0.00067 2.07952 R11 3.44430 0.03588 0.00000 0.04748 0.04797 3.49227 R12 3.22816 0.02744 0.00000 0.00482 0.00665 3.23481 R13 3.34113 0.01190 0.00000 -0.01323 -0.01175 3.32938 R14 3.74815 0.03134 0.00000 0.15221 0.15027 3.89842 R15 2.08315 0.00106 0.00000 0.00230 0.00230 2.08545 R16 2.06983 0.00969 0.00000 -0.00444 -0.00578 2.06405 R17 2.50835 0.00910 0.00000 -0.00097 -0.00130 2.50705 R18 2.10415 0.00780 0.00000 0.00133 0.00285 2.10699 R19 2.07013 0.00147 0.00000 0.00006 0.00006 2.07020 A1 2.15425 0.00068 0.00000 0.00252 -0.00341 2.15084 A2 2.12029 -0.00113 0.00000 -0.00647 -0.00708 2.11321 A3 1.51330 0.00783 0.00000 -0.02147 -0.02190 1.49140 A4 2.00004 0.00053 0.00000 0.00011 0.00621 2.00625 A5 2.21295 -0.00163 0.00000 0.12748 0.12483 2.33778 A6 2.16350 0.00221 0.00000 0.00173 -0.00339 2.16011 A7 2.11620 -0.00063 0.00000 0.00249 0.00507 2.12127 A8 1.99926 -0.00136 0.00000 -0.00592 -0.00358 1.99568 A9 2.16740 0.00087 0.00000 -0.00472 -0.00661 2.16079 A10 1.99597 -0.00056 0.00000 -0.00164 -0.00088 1.99509 A11 2.11719 -0.00036 0.00000 0.00589 0.00693 2.12412 A12 2.11894 0.00141 0.00000 0.00292 0.00335 2.12229 A13 2.13002 -0.00016 0.00000 -0.00374 -0.00340 2.12662 A14 1.75351 0.00655 0.00000 0.03780 0.03595 1.78945 A15 2.03071 -0.00102 0.00000 0.00069 -0.00007 2.03064 A16 1.45817 -0.00729 0.00000 0.00483 0.00440 1.46257 A17 1.41364 0.00286 0.00000 -0.04497 -0.04276 1.37089 A18 2.03934 0.00994 0.00000 0.08342 0.08106 2.12040 A19 1.61400 0.00701 0.00000 -0.03430 -0.03565 1.57835 A20 1.42902 0.00439 0.00000 -0.02740 -0.02627 1.40275 A21 1.98121 -0.00098 0.00000 0.05249 0.05062 2.03183 A22 1.99557 -0.00028 0.00000 -0.00116 -0.00230 1.99327 A23 2.13769 0.00079 0.00000 -0.00719 -0.00595 2.13175 A24 2.14949 -0.00040 0.00000 0.00776 0.00746 2.15695 A25 1.79904 0.00466 0.00000 -0.01583 -0.01681 1.78223 A26 1.76716 -0.00005 0.00000 0.01539 0.01255 1.77971 A27 1.32020 -0.00405 0.00000 -0.04055 -0.03996 1.28024 A28 1.58862 0.00247 0.00000 0.03484 0.03597 1.62459 A29 2.11425 -0.00187 0.00000 0.00406 0.00270 2.11694 A30 2.15908 0.00114 0.00000 -0.00372 -0.00315 2.15593 A31 2.00969 0.00070 0.00000 -0.00010 0.00060 2.01029 A32 1.76086 0.00512 0.00000 0.01774 0.01409 1.77495 D1 0.28304 -0.00182 0.00000 0.01755 0.01733 0.30037 D2 -2.75438 -0.00450 0.00000 0.03878 0.03867 -2.71571 D3 -3.00683 -0.00107 0.00000 -0.01532 -0.01496 -3.02179 D4 0.23894 -0.00375 0.00000 0.00591 0.00638 0.24532 D5 -0.70422 0.00238 0.00000 0.12624 0.12407 -0.58015 D6 2.54155 -0.00030 0.00000 0.14747 0.14541 2.68696 D7 -1.07353 -0.00154 0.00000 0.13429 0.13552 -0.93801 D8 2.20706 -0.00211 0.00000 0.16564 0.16699 2.37405 D9 2.12116 -0.00334 0.00000 0.00025 -0.00049 2.12066 D10 -1.93493 0.00137 0.00000 0.03640 0.04099 -1.89394 D11 -0.87399 0.00353 0.00000 -0.17410 -0.17471 -1.04871 D12 2.19055 0.00281 0.00000 -0.18066 -0.18221 2.00834 D13 2.16971 0.00607 0.00000 -0.19363 -0.19420 1.97551 D14 -1.04893 0.00535 0.00000 -0.20019 -0.20170 -1.25063 D15 0.32799 -0.00408 0.00000 0.02714 0.02556 0.35355 D16 -2.90688 -0.00110 0.00000 0.02557 0.02400 -2.88288 D17 1.87768 -0.00849 0.00000 0.05630 0.05345 1.93113 D18 -2.73144 -0.00331 0.00000 0.03449 0.03398 -2.69746 D19 0.31687 -0.00033 0.00000 0.03292 0.03242 0.34929 D20 -1.18175 -0.00772 0.00000 0.06365 0.06186 -1.11989 D21 1.45078 0.00491 0.00000 0.00210 0.00179 1.45257 D22 -1.60258 0.00205 0.00000 0.00382 0.00345 -1.59913 D23 -0.26571 0.00165 0.00000 -0.04503 -0.04300 -0.30871 D24 -1.61279 -0.00061 0.00000 0.11094 0.11157 -1.50122 D25 0.49599 -0.00039 0.00000 0.11382 0.11547 0.61146 D26 2.55630 -0.00031 0.00000 0.12294 0.12377 2.68007 D27 -2.22439 -0.00374 0.00000 -0.07826 -0.08031 -2.30470 D28 1.93001 -0.00637 0.00000 -0.06420 -0.06710 1.86292 D29 -1.63008 0.00269 0.00000 0.09509 0.09614 -1.53394 D30 0.45660 0.00043 0.00000 0.09311 0.09324 0.54984 D31 2.47648 0.00089 0.00000 0.08761 0.08714 2.56362 D32 1.36765 0.00239 0.00000 -0.00913 -0.00872 1.35893 D33 -1.80487 0.00638 0.00000 -0.03041 -0.02994 -1.83481 D34 -0.31612 0.00454 0.00000 -0.07494 -0.07479 -0.39092 D35 -1.71079 0.00949 0.00000 -0.03669 -0.03542 -1.74621 D36 1.40984 0.00792 0.00000 -0.02199 -0.02207 1.38777 D37 -1.98138 -0.00083 0.00000 -0.07186 -0.07198 -2.05336 D38 2.90714 0.00412 0.00000 -0.03362 -0.03261 2.87453 D39 -0.25542 0.00255 0.00000 -0.01892 -0.01926 -0.27468 D40 1.19362 -0.00513 0.00000 -0.04901 -0.04922 1.14440 D41 -0.20104 -0.00017 0.00000 -0.01076 -0.00985 -0.21089 D42 2.91958 -0.00174 0.00000 0.00393 0.00350 2.92309 D43 -0.27372 0.00122 0.00000 -0.05040 -0.04865 -0.32237 D44 1.37781 -0.00082 0.00000 -0.05672 -0.05775 1.32006 D45 -1.74452 0.00061 0.00000 -0.07018 -0.07000 -1.81452 Item Value Threshold Converged? Maximum Force 0.035885 0.000450 NO RMS Force 0.007899 0.000300 NO Maximum Displacement 0.265797 0.001800 NO RMS Displacement 0.072984 0.001200 NO Predicted change in Energy=-5.152369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706589 1.575569 -0.006394 2 6 0 -0.938764 0.292769 -0.274168 3 6 0 -0.114271 -0.801692 0.225326 4 6 0 1.188849 -0.932887 -0.041740 5 1 0 0.268598 1.952112 0.378758 6 1 0 -1.416576 2.355750 -0.311227 7 1 0 -1.715957 -0.015502 -0.997135 8 1 0 -0.635301 -1.482326 0.921016 9 1 0 1.796612 -0.081154 -0.371972 10 1 0 1.727017 -1.875193 0.141005 11 6 0 0.993123 1.287746 1.780150 12 1 0 1.084818 2.361813 2.016465 13 1 0 -0.034286 0.917109 1.771986 14 6 0 2.053717 0.514695 1.586256 15 1 0 1.970109 -0.597065 1.599015 16 1 0 3.060068 0.904310 1.397631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330858 0.000000 3 C 2.460875 1.458467 0.000000 4 C 3.144246 2.466372 1.336659 0.000000 5 H 1.114054 2.153475 2.784523 3.057270 0.000000 6 H 1.098038 2.117916 3.457358 4.204283 1.865157 7 H 2.128826 1.105325 2.162846 3.192534 3.114972 8 H 3.196231 2.161369 1.103956 2.134550 3.592554 9 H 3.023970 2.762547 2.127772 1.097215 2.651904 10 H 4.225153 3.461042 2.133039 1.100436 4.102655 11 C 2.482660 2.990382 2.830115 2.879028 1.711788 12 H 2.814120 3.690910 3.828022 3.886139 1.875141 13 H 2.012013 2.322633 2.313619 2.864986 1.761833 14 C 3.358761 3.530633 2.878399 2.343899 2.590535 15 H 3.802945 3.572416 2.504702 1.848032 3.298860 16 H 4.075485 4.377162 3.789613 2.991411 3.150920 6 7 8 9 10 6 H 0.000000 7 H 2.486551 0.000000 8 H 4.106049 2.645505 0.000000 9 H 4.033208 3.568373 3.090194 0.000000 10 H 5.290327 4.075277 2.518592 1.867235 0.000000 11 C 3.364690 4.092784 3.326134 2.674156 3.637248 12 H 3.416893 4.751605 4.351576 3.489895 4.677818 13 H 2.884474 3.371323 2.615847 2.990865 3.682287 14 C 4.362666 4.600594 3.414887 2.062958 2.811947 15 H 4.882394 4.545910 2.833995 2.044763 1.954097 16 H 5.006717 5.421382 4.424810 2.387248 3.328929 11 12 13 14 15 11 C 0.000000 12 H 1.103573 0.000000 13 H 1.092248 1.843727 0.000000 14 C 1.326673 2.129716 2.134523 0.000000 15 H 2.130686 3.116563 2.517984 1.114973 0.000000 16 H 2.136728 2.531578 3.116943 1.095501 1.866198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320029 -1.161452 0.307445 2 6 0 -1.627676 0.087441 -0.034319 3 6 0 -0.638666 1.094072 -0.402668 4 6 0 0.339963 1.506963 0.408789 5 1 0 -0.295426 -1.476735 0.610597 6 1 0 -2.102999 -1.914196 0.468754 7 1 0 -2.659684 0.473413 0.053591 8 1 0 -0.707792 1.437355 -1.449615 9 1 0 0.668704 0.905330 1.265437 10 1 0 0.916514 2.421729 0.204454 11 6 0 1.065645 -1.165208 -0.379683 12 1 0 1.241713 -2.230992 -0.153899 13 1 0 0.191655 -0.978921 -1.007731 14 6 0 1.889690 -0.210864 0.032921 15 1 0 1.850501 0.815544 -0.400800 16 1 0 2.643244 -0.358244 0.814302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6218993 3.2773848 2.1282415 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9702884090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.002828 0.005460 0.014456 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.151065345025 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009609601 0.013642206 -0.034258867 2 6 0.005938025 -0.005260030 -0.006193660 3 6 -0.006692465 -0.001929808 -0.006896848 4 6 -0.013278862 -0.017718196 -0.016443035 5 1 -0.015228410 0.010134171 -0.019311861 6 1 0.000557523 0.001325052 -0.000340123 7 1 -0.006851297 -0.001086669 0.009349094 8 1 -0.002447768 -0.006632476 -0.009168290 9 1 -0.000800268 -0.004258665 -0.026489936 10 1 0.000595544 0.000186416 0.000572404 11 6 0.022615331 0.006928545 0.035961384 12 1 0.002108976 0.000958955 -0.001388758 13 1 -0.002126579 -0.011594924 0.030690273 14 6 0.013345804 0.005590893 0.023273592 15 1 0.009823136 0.009124376 0.015484019 16 1 0.002050910 0.000590152 0.005160613 ------------------------------------------------------------------- Cartesian Forces: Max 0.035961384 RMS 0.013112647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032111136 RMS 0.007176514 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00436 0.01357 0.01459 0.01502 0.01652 Eigenvalues --- 0.01833 0.01909 0.02038 0.02128 0.02172 Eigenvalues --- 0.02530 0.02723 0.02892 0.03526 0.03835 Eigenvalues --- 0.04177 0.05073 0.05443 0.06611 0.06680 Eigenvalues --- 0.07452 0.07718 0.08211 0.08737 0.09983 Eigenvalues --- 0.11984 0.12085 0.13403 0.26368 0.27775 Eigenvalues --- 0.31089 0.33193 0.34736 0.35666 0.36531 Eigenvalues --- 0.36686 0.36975 0.37423 0.45788 0.70991 Eigenvalues --- 0.73334 0.83652 Eigenvectors required to have negative eigenvalues: D14 D13 D8 D12 D11 1 -0.32388 -0.30594 0.28901 -0.28794 -0.27000 D7 D6 D26 D27 D5 1 0.23610 0.22302 0.18868 -0.18722 0.18417 RFO step: Lambda0=4.862337279D-03 Lambda=-3.81419690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.214 Iteration 1 RMS(Cart)= 0.07116265 RMS(Int)= 0.00455176 Iteration 2 RMS(Cart)= 0.00412639 RMS(Int)= 0.00197876 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00197869 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00197869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51496 0.01325 0.00000 -0.00284 -0.00262 2.51233 R2 2.10526 0.00546 0.00000 -0.00332 -0.00196 2.10329 R3 2.07499 0.00068 0.00000 0.00252 0.00252 2.07751 R4 3.80215 0.02886 0.00000 0.15725 0.15462 3.95678 R5 2.75610 0.00200 0.00000 0.00315 0.00294 2.75905 R6 2.08876 -0.00099 0.00000 0.00080 0.00080 2.08956 R7 2.52592 0.00591 0.00000 -0.00093 -0.00053 2.52539 R8 2.08617 -0.00053 0.00000 -0.00011 -0.00011 2.08607 R9 2.07343 0.00772 0.00000 -0.00390 -0.00392 2.06952 R10 2.07952 0.00023 0.00000 0.00018 0.00018 2.07971 R11 3.49227 0.03211 0.00000 0.05860 0.05919 3.55146 R12 3.23481 0.02524 0.00000 0.03003 0.03199 3.26680 R13 3.32938 0.01159 0.00000 -0.00854 -0.00678 3.32260 R14 3.89842 0.02792 0.00000 0.15762 0.15558 4.05401 R15 2.08545 0.00081 0.00000 0.00181 0.00181 2.08726 R16 2.06405 0.00948 0.00000 -0.00200 -0.00313 2.06092 R17 2.50705 0.00903 0.00000 -0.00114 -0.00148 2.50557 R18 2.10699 0.00571 0.00000 0.00012 0.00188 2.10887 R19 2.07020 0.00121 0.00000 0.00053 0.00053 2.07073 A1 2.15084 0.00056 0.00000 0.00837 0.00195 2.15279 A2 2.11321 -0.00066 0.00000 -0.01192 -0.01353 2.09968 A3 1.49140 0.00647 0.00000 -0.01016 -0.01098 1.48042 A4 2.00625 0.00022 0.00000 -0.00112 0.00653 2.01278 A5 2.33778 -0.00243 0.00000 0.11694 0.11400 2.45178 A6 2.16011 0.00253 0.00000 0.00661 0.00149 2.16160 A7 2.12127 -0.00082 0.00000 -0.00173 0.00083 2.12210 A8 1.99568 -0.00143 0.00000 -0.00715 -0.00483 1.99085 A9 2.16079 0.00102 0.00000 -0.00425 -0.00560 2.15519 A10 1.99509 -0.00035 0.00000 -0.00070 -0.00025 1.99484 A11 2.12412 -0.00072 0.00000 0.00415 0.00490 2.12902 A12 2.12229 0.00114 0.00000 0.00322 0.00376 2.12605 A13 2.12662 -0.00003 0.00000 -0.00340 -0.00322 2.12340 A14 1.78945 0.00537 0.00000 0.03227 0.02988 1.81933 A15 2.03064 -0.00091 0.00000 0.00003 -0.00070 2.02995 A16 1.46257 -0.00688 0.00000 -0.00873 -0.00886 1.45371 A17 1.37089 0.00335 0.00000 -0.02611 -0.02369 1.34720 A18 2.12040 0.00814 0.00000 0.07477 0.06986 2.19026 A19 1.57835 0.00669 0.00000 -0.02572 -0.02710 1.55125 A20 1.40275 0.00410 0.00000 -0.03166 -0.02946 1.37328 A21 2.03183 -0.00131 0.00000 0.05996 0.05676 2.08858 A22 1.99327 -0.00035 0.00000 -0.00243 -0.00424 1.98903 A23 2.13175 0.00082 0.00000 -0.00872 -0.00763 2.12412 A24 2.15695 -0.00030 0.00000 0.01043 0.01104 2.16799 A25 1.78223 0.00365 0.00000 -0.01414 -0.01576 1.76647 A26 1.77971 0.00015 0.00000 0.02380 0.02070 1.80041 A27 1.28024 -0.00371 0.00000 -0.05050 -0.04954 1.23071 A28 1.62459 0.00201 0.00000 0.03588 0.03683 1.66143 A29 2.11694 -0.00154 0.00000 0.00787 0.00651 2.12345 A30 2.15593 0.00105 0.00000 -0.00597 -0.00540 2.15053 A31 2.01029 0.00048 0.00000 -0.00181 -0.00110 2.00919 A32 1.77495 0.00523 0.00000 0.02372 0.02000 1.79495 D1 0.30037 -0.00151 0.00000 0.01407 0.01386 0.31423 D2 -2.71571 -0.00427 0.00000 0.03779 0.03766 -2.67804 D3 -3.02179 -0.00060 0.00000 -0.01853 -0.01751 -3.03930 D4 0.24532 -0.00336 0.00000 0.00519 0.00629 0.25161 D5 -0.58015 0.00127 0.00000 0.11896 0.11659 -0.46356 D6 2.68696 -0.00149 0.00000 0.14268 0.14040 2.82736 D7 -0.93801 -0.00097 0.00000 0.16189 0.16320 -0.77481 D8 2.37405 -0.00174 0.00000 0.19378 0.19504 2.56909 D9 2.12066 -0.00354 0.00000 -0.02666 -0.02760 2.09306 D10 -1.89394 0.00144 0.00000 0.02505 0.03096 -1.86298 D11 -1.04871 0.00403 0.00000 -0.17105 -0.17139 -1.22010 D12 2.00834 0.00325 0.00000 -0.18144 -0.18289 1.82545 D13 1.97551 0.00662 0.00000 -0.19297 -0.19326 1.78225 D14 -1.25063 0.00585 0.00000 -0.20335 -0.20476 -1.45539 D15 0.35355 -0.00413 0.00000 0.01482 0.01317 0.36672 D16 -2.88288 -0.00159 0.00000 0.01286 0.01112 -2.87176 D17 1.93113 -0.00879 0.00000 0.02501 0.02200 1.95313 D18 -2.69746 -0.00332 0.00000 0.02621 0.02582 -2.67164 D19 0.34929 -0.00078 0.00000 0.02425 0.02377 0.37306 D20 -1.11989 -0.00798 0.00000 0.03640 0.03465 -1.08524 D21 1.45257 0.00426 0.00000 -0.00651 -0.00690 1.44567 D22 -1.59913 0.00182 0.00000 -0.00446 -0.00480 -1.60394 D23 -0.30871 0.00212 0.00000 -0.03913 -0.03669 -0.34540 D24 -1.50122 -0.00069 0.00000 0.11609 0.11695 -1.38428 D25 0.61146 -0.00082 0.00000 0.11792 0.11930 0.73076 D26 2.68007 -0.00056 0.00000 0.12658 0.12714 2.80721 D27 -2.30470 -0.00396 0.00000 -0.13512 -0.13719 -2.44188 D28 1.86292 -0.00671 0.00000 -0.11636 -0.11923 1.74369 D29 -1.53394 0.00203 0.00000 0.09500 0.09639 -1.43756 D30 0.54984 0.00012 0.00000 0.09413 0.09452 0.64435 D31 2.56362 0.00031 0.00000 0.08543 0.08495 2.64856 D32 1.35893 0.00226 0.00000 0.00006 0.00008 1.35901 D33 -1.83481 0.00612 0.00000 -0.01572 -0.01561 -1.85043 D34 -0.39092 0.00462 0.00000 -0.07108 -0.07041 -0.46133 D35 -1.74621 0.00901 0.00000 -0.02620 -0.02464 -1.77085 D36 1.38777 0.00761 0.00000 -0.01112 -0.01099 1.37678 D37 -2.05336 -0.00030 0.00000 -0.06546 -0.06527 -2.11864 D38 2.87453 0.00409 0.00000 -0.02058 -0.01950 2.85503 D39 -0.27468 0.00269 0.00000 -0.00550 -0.00585 -0.28052 D40 1.14440 -0.00441 0.00000 -0.04872 -0.04857 1.09583 D41 -0.21089 -0.00002 0.00000 -0.00384 -0.00280 -0.21369 D42 2.92309 -0.00142 0.00000 0.01124 0.01085 2.93394 D43 -0.32237 0.00142 0.00000 -0.04677 -0.04476 -0.36714 D44 1.32006 -0.00019 0.00000 -0.04996 -0.05093 1.26913 D45 -1.81452 0.00110 0.00000 -0.06383 -0.06352 -1.87804 Item Value Threshold Converged? Maximum Force 0.032111 0.000450 NO RMS Force 0.007177 0.000300 NO Maximum Displacement 0.247473 0.001800 NO RMS Displacement 0.071626 0.001200 NO Predicted change in Energy=-5.600535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757813 1.591371 0.004486 2 6 0 -0.926716 0.310569 -0.309378 3 6 0 -0.127790 -0.776011 0.249850 4 6 0 1.161309 -0.970156 -0.044146 5 1 0 0.166370 1.987633 0.481628 6 1 0 -1.453487 2.352379 -0.376983 7 1 0 -1.601477 -0.001015 -1.128092 8 1 0 -0.649666 -1.375937 1.015571 9 1 0 1.790316 -0.166354 -0.441122 10 1 0 1.669136 -1.919578 0.183639 11 6 0 1.008607 1.253854 1.800970 12 1 0 1.071497 2.322917 2.071406 13 1 0 -0.005450 0.852706 1.813484 14 6 0 2.094000 0.529746 1.565239 15 1 0 2.064007 -0.585800 1.558782 16 1 0 3.078324 0.969730 1.369641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329470 0.000000 3 C 2.462037 1.460026 0.000000 4 C 3.201064 2.463830 1.336377 0.000000 5 H 1.113015 2.152458 2.788903 3.164626 0.000000 6 H 1.099371 2.109750 3.455028 4.241130 1.869276 7 H 2.128425 1.105748 2.161271 3.122044 3.109856 8 H 3.136702 2.162534 1.103900 2.137121 3.502087 9 H 3.127479 2.761717 2.127970 1.095142 2.851023 10 H 4.271877 3.457611 2.130980 1.100534 4.196832 11 C 2.541950 3.014769 2.796019 2.893785 1.728715 12 H 2.855467 3.702774 3.789421 3.915093 1.859856 13 H 2.093835 2.376802 2.261114 2.852182 1.758243 14 C 3.419917 3.561876 2.893372 2.389506 2.648661 15 H 3.888261 3.638396 2.559972 1.879354 3.373995 16 H 4.118984 4.392488 3.818470 3.071953 3.210010 6 7 8 9 10 6 H 0.000000 7 H 2.474779 0.000000 8 H 4.060256 2.718758 0.000000 9 H 4.107359 3.464610 3.088455 0.000000 10 H 5.321155 4.012285 2.522795 1.865155 0.000000 11 C 3.465854 4.119058 3.206637 2.766774 3.622531 12 H 3.517247 4.773074 4.214108 3.609150 4.681837 13 H 3.023901 3.453840 2.453269 3.057205 3.625767 14 C 4.436089 4.603508 3.385479 2.145288 2.844031 15 H 4.975224 4.582252 2.878092 2.061664 1.955992 16 H 5.049726 5.392731 4.418758 2.495699 3.426443 11 12 13 14 15 11 C 0.000000 12 H 1.104529 0.000000 13 H 1.090590 1.840614 0.000000 14 C 1.325889 2.125365 2.138602 0.000000 15 H 2.134678 3.115845 2.533145 1.115968 0.000000 16 H 2.133190 2.520107 3.117748 1.095781 1.866624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382131 -1.156507 0.280864 2 6 0 -1.631545 0.117767 -0.004635 3 6 0 -0.610929 1.070247 -0.432185 4 6 0 0.347687 1.535292 0.374470 5 1 0 -0.363150 -1.545828 0.502017 6 1 0 -2.208035 -1.846805 0.504446 7 1 0 -2.617697 0.574638 0.198962 8 1 0 -0.634339 1.307757 -1.509977 9 1 0 0.644208 1.003802 1.284926 10 1 0 0.941979 2.423892 0.112971 11 6 0 1.071709 -1.162239 -0.382571 12 1 0 1.217511 -2.240009 -0.189856 13 1 0 0.229277 -0.939531 -1.038389 14 6 0 1.910001 -0.250230 0.090173 15 1 0 1.930877 0.790623 -0.311788 16 1 0 2.630624 -0.454516 0.889989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971634 3.2055349 2.0959588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5088963462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.004705 0.004909 0.008103 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.145217724321 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007350384 0.014356453 -0.031402105 2 6 0.008739800 -0.005457263 -0.005369989 3 6 -0.005080457 -0.000438229 -0.006245880 4 6 -0.013148885 -0.016717381 -0.011773953 5 1 -0.018162603 0.010343013 -0.016014867 6 1 0.001091726 0.001737504 0.000792250 7 1 -0.008452260 -0.001491895 0.009016763 8 1 -0.003051192 -0.008007112 -0.009052257 9 1 -0.001070902 -0.004211950 -0.023854520 10 1 0.000776571 0.000420475 0.000844825 11 6 0.022420056 0.007326053 0.032762465 12 1 0.002041135 0.001096762 -0.002051888 13 1 -0.002070720 -0.012411359 0.026947799 14 6 0.012358231 0.002467118 0.018573595 15 1 0.008948066 0.010813733 0.012082559 16 1 0.002011819 0.000174078 0.004745203 ------------------------------------------------------------------- Cartesian Forces: Max 0.032762465 RMS 0.012104013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027938701 RMS 0.006439440 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00352 0.01342 0.01444 0.01477 0.01645 Eigenvalues --- 0.01833 0.01901 0.02031 0.02109 0.02167 Eigenvalues --- 0.02531 0.02686 0.02858 0.03454 0.03806 Eigenvalues --- 0.04144 0.04975 0.05394 0.06541 0.06602 Eigenvalues --- 0.07366 0.07619 0.08051 0.08558 0.09695 Eigenvalues --- 0.11939 0.12050 0.13023 0.26020 0.27484 Eigenvalues --- 0.30738 0.32913 0.34687 0.35622 0.36516 Eigenvalues --- 0.36677 0.36923 0.37336 0.45542 0.70445 Eigenvalues --- 0.73054 0.83514 Eigenvectors required to have negative eigenvalues: D8 D14 D13 D12 D11 1 0.30412 -0.29353 -0.28353 -0.27992 -0.26992 D7 D27 D28 D6 D26 1 0.26545 -0.25339 -0.21455 0.19777 0.19693 RFO step: Lambda0=3.549761144D-03 Lambda=-3.30395756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.08072693 RMS(Int)= 0.00975000 Iteration 2 RMS(Cart)= 0.01067741 RMS(Int)= 0.00308928 Iteration 3 RMS(Cart)= 0.00011133 RMS(Int)= 0.00308741 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00308741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51233 0.01370 0.00000 -0.00414 -0.00404 2.50829 R2 2.10329 0.00424 0.00000 -0.00478 -0.00264 2.10065 R3 2.07751 0.00024 0.00000 0.00337 0.00337 2.08088 R4 3.95678 0.02454 0.00000 0.14011 0.13639 4.09317 R5 2.75905 0.00161 0.00000 -0.00106 -0.00188 2.75717 R6 2.08956 -0.00110 0.00000 0.00139 0.00139 2.09095 R7 2.52539 0.00420 0.00000 0.00324 0.00398 2.52937 R8 2.08607 -0.00049 0.00000 0.00070 0.00070 2.08677 R9 2.06952 0.00675 0.00000 -0.00082 -0.00014 2.06938 R10 2.07971 0.00017 0.00000 0.00052 0.00052 2.08023 R11 3.55146 0.02794 0.00000 0.02711 0.02771 3.57918 R12 3.26680 0.02301 0.00000 0.02392 0.02717 3.29397 R13 3.32260 0.01113 0.00000 -0.02690 -0.02459 3.29801 R14 4.05401 0.02437 0.00000 0.14653 0.14353 4.19754 R15 2.08726 0.00068 0.00000 0.00279 0.00279 2.09004 R16 2.06092 0.00894 0.00000 -0.00379 -0.00523 2.05569 R17 2.50557 0.00902 0.00000 -0.00004 -0.00058 2.50499 R18 2.10887 0.00337 0.00000 0.00100 0.00377 2.11264 R19 2.07073 0.00103 0.00000 0.00184 0.00184 2.07257 A1 2.15279 0.00044 0.00000 0.00757 -0.00184 2.15095 A2 2.09968 0.00011 0.00000 -0.01196 -0.01471 2.08497 A3 1.48042 0.00498 0.00000 -0.01347 -0.01539 1.46504 A4 2.01278 -0.00032 0.00000 -0.00083 0.01109 2.02388 A5 2.45178 -0.00311 0.00000 0.12452 0.12001 2.57179 A6 2.16160 0.00267 0.00000 0.00059 -0.00758 2.15402 A7 2.12210 -0.00097 0.00000 -0.00098 0.00325 2.12535 A8 1.99085 -0.00132 0.00000 -0.00087 0.00288 1.99372 A9 2.15519 0.00133 0.00000 -0.00441 -0.00662 2.14857 A10 1.99484 -0.00022 0.00000 0.00245 0.00319 1.99803 A11 2.12902 -0.00115 0.00000 0.00131 0.00256 2.13158 A12 2.12605 0.00090 0.00000 0.00509 0.00628 2.13233 A13 2.12340 0.00008 0.00000 -0.00431 -0.00449 2.11891 A14 1.81933 0.00419 0.00000 0.03739 0.03380 1.85313 A15 2.02995 -0.00081 0.00000 -0.00094 -0.00197 2.02798 A16 1.45371 -0.00607 0.00000 -0.00778 -0.00826 1.44545 A17 1.34720 0.00342 0.00000 -0.03260 -0.02888 1.31831 A18 2.19026 0.00629 0.00000 0.06312 0.05269 2.24295 A19 1.55125 0.00580 0.00000 -0.04300 -0.04518 1.50606 A20 1.37328 0.00377 0.00000 -0.04884 -0.04544 1.32784 A21 2.08858 -0.00156 0.00000 0.08136 0.07704 2.16562 A22 1.98903 -0.00033 0.00000 -0.00286 -0.00539 1.98364 A23 2.12412 0.00076 0.00000 -0.01160 -0.00972 2.11440 A24 2.16799 -0.00022 0.00000 0.01370 0.01428 2.18227 A25 1.76647 0.00289 0.00000 -0.01982 -0.02247 1.74400 A26 1.80041 0.00029 0.00000 0.03516 0.03066 1.83107 A27 1.23071 -0.00308 0.00000 -0.05709 -0.05593 1.17477 A28 1.66143 0.00143 0.00000 0.03968 0.04128 1.70270 A29 2.12345 -0.00138 0.00000 0.01383 0.01221 2.13566 A30 2.15053 0.00106 0.00000 -0.01014 -0.00957 2.14096 A31 2.00919 0.00033 0.00000 -0.00381 -0.00298 2.00621 A32 1.79495 0.00518 0.00000 0.01559 0.00968 1.80463 D1 0.31423 -0.00113 0.00000 0.03149 0.03013 0.34436 D2 -2.67804 -0.00421 0.00000 0.04240 0.04186 -2.63619 D3 -3.03930 0.00013 0.00000 0.00085 0.00187 -3.03743 D4 0.25161 -0.00295 0.00000 0.01175 0.01360 0.26521 D5 -0.46356 0.00065 0.00000 0.15100 0.14633 -0.31723 D6 2.82736 -0.00243 0.00000 0.16191 0.15805 2.98541 D7 -0.77481 -0.00028 0.00000 0.22318 0.22312 -0.55168 D8 2.56909 -0.00153 0.00000 0.25375 0.25329 2.82237 D9 2.09306 -0.00334 0.00000 -0.05161 -0.05372 2.03934 D10 -1.86298 0.00158 0.00000 0.03159 0.03967 -1.82330 D11 -1.22010 0.00422 0.00000 -0.22129 -0.22138 -1.44148 D12 1.82545 0.00361 0.00000 -0.22883 -0.23077 1.59468 D13 1.78225 0.00709 0.00000 -0.23148 -0.23219 1.55005 D14 -1.45539 0.00647 0.00000 -0.23902 -0.24159 -1.69697 D15 0.36672 -0.00405 0.00000 0.00072 -0.00186 0.36487 D16 -2.87176 -0.00195 0.00000 -0.00141 -0.00425 -2.87602 D17 1.95313 -0.00852 0.00000 0.01603 0.01124 1.96437 D18 -2.67164 -0.00345 0.00000 0.00880 0.00826 -2.66338 D19 0.37306 -0.00135 0.00000 0.00667 0.00586 0.37892 D20 -1.08524 -0.00792 0.00000 0.02411 0.02136 -1.06388 D21 1.44567 0.00371 0.00000 -0.00866 -0.00956 1.43611 D22 -1.60394 0.00168 0.00000 -0.00644 -0.00712 -1.61105 D23 -0.34540 0.00247 0.00000 -0.04802 -0.04452 -0.38993 D24 -1.38428 -0.00066 0.00000 0.14992 0.15029 -1.23398 D25 0.73076 -0.00103 0.00000 0.15402 0.15556 0.88632 D26 2.80721 -0.00081 0.00000 0.16404 0.16428 2.97149 D27 -2.44188 -0.00397 0.00000 -0.21524 -0.21830 -2.66018 D28 1.74369 -0.00674 0.00000 -0.18346 -0.18722 1.55647 D29 -1.43756 0.00160 0.00000 0.11907 0.12073 -1.31683 D30 0.64435 -0.00016 0.00000 0.12014 0.12065 0.76500 D31 2.64856 -0.00011 0.00000 0.10592 0.10498 2.75354 D32 1.35901 0.00190 0.00000 -0.00618 -0.00678 1.35223 D33 -1.85043 0.00553 0.00000 -0.01937 -0.01991 -1.87034 D34 -0.46133 0.00471 0.00000 -0.08917 -0.08841 -0.54974 D35 -1.77085 0.00829 0.00000 -0.04326 -0.04097 -1.81182 D36 1.37678 0.00719 0.00000 -0.01703 -0.01683 1.35995 D37 -2.11864 0.00026 0.00000 -0.07135 -0.07145 -2.19009 D38 2.85503 0.00384 0.00000 -0.02545 -0.02401 2.83102 D39 -0.28052 0.00274 0.00000 0.00079 0.00013 -0.28039 D40 1.09583 -0.00359 0.00000 -0.05761 -0.05764 1.03819 D41 -0.21369 -0.00002 0.00000 -0.01171 -0.01020 -0.22389 D42 2.93394 -0.00112 0.00000 0.01453 0.01394 2.94788 D43 -0.36714 0.00135 0.00000 -0.05945 -0.05614 -0.42327 D44 1.26913 0.00030 0.00000 -0.05499 -0.05631 1.21282 D45 -1.87804 0.00132 0.00000 -0.07926 -0.07875 -1.95679 Item Value Threshold Converged? Maximum Force 0.027939 0.000450 NO RMS Force 0.006439 0.000300 NO Maximum Displacement 0.320800 0.001800 NO RMS Displacement 0.087382 0.001200 NO Predicted change in Energy=-8.263141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819562 1.607168 0.029776 2 6 0 -0.896158 0.337505 -0.349564 3 6 0 -0.136317 -0.736705 0.280897 4 6 0 1.134938 -1.014419 -0.032666 5 1 0 0.029498 2.017005 0.618693 6 1 0 -1.494068 2.349703 -0.424341 7 1 0 -1.431717 0.035572 -1.269519 8 1 0 -0.658741 -1.238568 1.114332 9 1 0 1.790133 -0.281284 -0.514757 10 1 0 1.604794 -1.964357 0.265055 11 6 0 1.016768 1.208910 1.806404 12 1 0 1.050399 2.271611 2.111002 13 1 0 0.019893 0.775183 1.844912 14 6 0 2.126245 0.542147 1.520657 15 1 0 2.163528 -0.574916 1.495779 16 1 0 3.081533 1.041500 1.318314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327332 0.000000 3 C 2.454309 1.459030 0.000000 4 C 3.270580 2.460381 1.338483 0.000000 5 H 1.111618 2.148274 2.779303 3.291778 0.000000 6 H 1.101153 2.100483 3.444817 4.287471 1.876130 7 H 2.129041 1.106483 2.162929 3.036446 3.102672 8 H 3.049647 2.164109 1.104269 2.140826 3.364237 9 H 3.266998 2.761583 2.133467 1.095070 3.109127 10 H 4.323037 3.454140 2.130456 1.100810 4.296261 11 C 2.585948 3.011118 2.728039 2.887791 1.743094 12 H 2.875716 3.685680 3.715851 3.924341 1.825938 13 H 2.166011 2.417941 2.180906 2.823349 1.745230 14 C 3.469118 3.560130 2.879523 2.412136 2.717553 15 H 3.976114 3.687748 2.606032 1.894018 3.470074 16 H 4.147150 4.370292 3.820053 3.137066 3.279634 6 7 8 9 10 6 H 0.000000 7 H 2.464430 0.000000 8 H 3.992615 2.811347 0.000000 9 H 4.209067 3.324210 3.093107 0.000000 10 H 5.356242 3.946521 2.524209 1.864187 0.000000 11 C 3.547101 4.102816 3.045726 2.864709 3.576473 12 H 3.592823 4.752756 4.029376 3.736186 4.653847 13 H 3.149715 3.514808 2.247107 3.133354 3.537363 14 C 4.489649 4.549812 3.330495 2.221242 2.851492 15 H 5.061449 4.576610 2.924234 2.065889 1.938405 16 H 5.067975 5.298886 4.385199 2.603386 3.510739 11 12 13 14 15 11 C 0.000000 12 H 1.106003 0.000000 13 H 1.087824 1.836312 0.000000 14 C 1.325581 2.120612 2.143867 0.000000 15 H 2.143264 3.117734 2.557309 1.117962 0.000000 16 H 2.128266 2.503404 3.117991 1.096754 1.867358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478187 -1.112449 0.243269 2 6 0 -1.616919 0.192506 0.044129 3 6 0 -0.547142 1.046445 -0.460978 4 6 0 0.413312 1.554561 0.320610 5 1 0 -0.490431 -1.610567 0.352407 6 1 0 -2.355142 -1.712437 0.532235 7 1 0 -2.511808 0.742963 0.391225 8 1 0 -0.530261 1.157277 -1.559541 9 1 0 0.665765 1.118119 1.292703 10 1 0 1.055005 2.380531 -0.022591 11 6 0 1.030351 -1.177822 -0.381302 12 1 0 1.113787 -2.268769 -0.219697 13 1 0 0.233381 -0.897831 -1.066724 14 6 0 1.901904 -0.336379 0.156782 15 1 0 2.025146 0.712771 -0.209188 16 1 0 2.574641 -0.623234 0.974101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910543 3.1766302 2.0857568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3369971694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.006488 0.003998 0.022692 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.144268469360 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006355018 0.017872933 -0.029448026 2 6 0.010122945 -0.006849032 -0.005096111 3 6 -0.000419411 -0.002691531 -0.008169970 4 6 -0.015547076 -0.016100857 -0.008573105 5 1 -0.022157246 0.011254163 -0.013412039 6 1 0.001876182 0.002259585 0.002102740 7 1 -0.009869319 -0.002035917 0.008332320 8 1 -0.003608323 -0.009305583 -0.008706634 9 1 -0.002305309 -0.005349373 -0.021080270 10 1 0.000716456 0.000400405 0.000460726 11 6 0.024859666 0.008472546 0.030826589 12 1 0.002292642 0.001134295 -0.002403397 13 1 -0.002326643 -0.013128317 0.024854813 14 6 0.012965469 0.001134606 0.016409606 15 1 0.007919448 0.013348062 0.009721862 16 1 0.001835535 -0.000415985 0.004180896 ------------------------------------------------------------------- Cartesian Forces: Max 0.030826589 RMS 0.012015707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026765740 RMS 0.006383141 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.01317 0.01405 0.01465 0.01642 Eigenvalues --- 0.01834 0.01888 0.02025 0.02079 0.02159 Eigenvalues --- 0.02525 0.02616 0.02814 0.03361 0.03775 Eigenvalues --- 0.04085 0.04861 0.05311 0.06416 0.06537 Eigenvalues --- 0.07157 0.07526 0.07878 0.08330 0.09380 Eigenvalues --- 0.11876 0.12001 0.12650 0.25548 0.27042 Eigenvalues --- 0.30274 0.32474 0.34622 0.35572 0.36495 Eigenvalues --- 0.36666 0.36860 0.37226 0.45247 0.69634 Eigenvalues --- 0.72692 0.83368 Eigenvectors required to have negative eigenvalues: D27 D8 D14 D7 D28 1 -0.33269 0.33142 -0.31119 0.28599 -0.28412 D13 D12 D11 D6 D26 1 -0.28149 -0.26268 -0.23299 0.20124 0.16797 RFO step: Lambda0=2.176971086D-03 Lambda=-3.26518941D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.060 Iteration 1 RMS(Cart)= 0.08182395 RMS(Int)= 0.03104103 Iteration 2 RMS(Cart)= 0.02673343 RMS(Int)= 0.00479307 Iteration 3 RMS(Cart)= 0.00109323 RMS(Int)= 0.00469854 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00469853 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00469853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50829 0.01789 0.00000 0.00210 0.00311 2.51140 R2 2.10065 0.00433 0.00000 0.00115 0.00308 2.10373 R3 2.08088 -0.00049 0.00000 -0.00430 -0.00430 2.07657 R4 4.09317 0.02182 0.00000 -0.09301 -0.09591 3.99726 R5 2.75717 0.00313 0.00000 0.00235 0.00168 2.75885 R6 2.09095 -0.00160 0.00000 -0.00134 -0.00134 2.08960 R7 2.52937 -0.00009 0.00000 0.00036 0.00050 2.52986 R8 2.08677 -0.00064 0.00000 -0.00140 -0.00140 2.08536 R9 2.06938 0.00508 0.00000 0.00716 0.00604 2.07542 R10 2.08023 0.00008 0.00000 -0.00004 -0.00004 2.08019 R11 3.57918 0.02677 0.00000 -0.01133 -0.00999 3.56918 R12 3.29397 0.02243 0.00000 -0.03113 -0.02524 3.26873 R13 3.29801 0.01136 0.00000 0.06539 0.06376 3.36176 R14 4.19754 0.02279 0.00000 -0.12350 -0.12813 4.06941 R15 2.09004 0.00050 0.00000 -0.00382 -0.00382 2.08622 R16 2.05569 0.00907 0.00000 0.00135 0.00227 2.05796 R17 2.50499 0.00915 0.00000 0.00129 0.00100 2.50598 R18 2.11264 0.00192 0.00000 -0.00604 -0.00226 2.11038 R19 2.07257 0.00064 0.00000 -0.00217 -0.00217 2.07039 A1 2.15095 0.00065 0.00000 -0.02139 -0.03265 2.11830 A2 2.08497 0.00097 0.00000 0.03188 0.02536 2.11033 A3 1.46504 0.00441 0.00000 -0.00459 -0.00684 1.45820 A4 2.02388 -0.00140 0.00000 -0.00142 0.01619 2.04006 A5 2.57179 -0.00418 0.00000 -0.13001 -0.13413 2.43766 A6 2.15402 0.00336 0.00000 -0.00358 -0.01398 2.14003 A7 2.12535 -0.00148 0.00000 0.00959 0.01449 2.13984 A8 1.99372 -0.00149 0.00000 0.00083 0.00520 1.99892 A9 2.14857 0.00194 0.00000 0.00245 -0.00095 2.14762 A10 1.99803 -0.00013 0.00000 -0.00114 -0.00007 1.99796 A11 2.13158 -0.00191 0.00000 0.00166 0.00339 2.13496 A12 2.13233 0.00085 0.00000 -0.00826 -0.00775 2.12458 A13 2.11891 -0.00006 0.00000 0.00769 0.00776 2.12667 A14 1.85313 0.00319 0.00000 -0.02238 -0.02647 1.82666 A15 2.02798 -0.00065 0.00000 0.00098 0.00042 2.02839 A16 1.44545 -0.00629 0.00000 0.03623 0.03599 1.48144 A17 1.31831 0.00443 0.00000 -0.00911 -0.00427 1.31404 A18 2.24295 0.00430 0.00000 -0.01787 -0.03813 2.20482 A19 1.50606 0.00664 0.00000 0.02489 0.02244 1.52850 A20 1.32784 0.00384 0.00000 0.05180 0.05870 1.38654 A21 2.16562 -0.00189 0.00000 -0.11120 -0.11693 2.04868 A22 1.98364 -0.00034 0.00000 0.01228 0.00716 1.99080 A23 2.11440 0.00061 0.00000 0.02289 0.02466 2.13905 A24 2.18227 -0.00002 0.00000 -0.03371 -0.03051 2.15177 A25 1.74400 0.00271 0.00000 0.02108 0.01289 1.75690 A26 1.83107 0.00063 0.00000 -0.05003 -0.05539 1.77568 A27 1.17477 -0.00332 0.00000 0.08078 0.08299 1.25776 A28 1.70270 0.00105 0.00000 -0.03445 -0.03354 1.66917 A29 2.13566 -0.00102 0.00000 -0.01911 -0.02118 2.11448 A30 2.14096 0.00094 0.00000 0.01471 0.01580 2.15676 A31 2.00621 0.00011 0.00000 0.00465 0.00562 2.01183 A32 1.80463 0.00609 0.00000 -0.02846 -0.03603 1.76860 D1 0.34436 -0.00075 0.00000 -0.03330 -0.03667 0.30769 D2 -2.63619 -0.00362 0.00000 -0.08760 -0.09159 -2.72778 D3 -3.03743 0.00019 0.00000 0.01268 0.01575 -3.02168 D4 0.26521 -0.00269 0.00000 -0.04162 -0.03918 0.22603 D5 -0.31723 -0.00017 0.00000 -0.15871 -0.16084 -0.47807 D6 2.98541 -0.00305 0.00000 -0.21300 -0.21577 2.76964 D7 -0.55168 -0.00018 0.00000 -0.29740 -0.29399 -0.84567 D8 2.82237 -0.00137 0.00000 -0.34628 -0.34590 2.47647 D9 2.03934 -0.00406 0.00000 0.11701 0.11290 2.15224 D10 -1.82330 0.00145 0.00000 -0.02487 -0.00850 -1.83181 D11 -1.44148 0.00542 0.00000 0.24798 0.24616 -1.19532 D12 1.59468 0.00429 0.00000 0.27927 0.27512 1.86979 D13 1.55005 0.00805 0.00000 0.29935 0.29798 1.84803 D14 -1.69697 0.00692 0.00000 0.33064 0.32693 -1.37004 D15 0.36487 -0.00420 0.00000 0.00298 -0.00113 0.36373 D16 -2.87602 -0.00248 0.00000 0.00824 0.00446 -2.87156 D17 1.96437 -0.00959 0.00000 0.03039 0.02349 1.98786 D18 -2.66338 -0.00312 0.00000 -0.03051 -0.03209 -2.69548 D19 0.37892 -0.00140 0.00000 -0.02525 -0.02650 0.35242 D20 -1.06388 -0.00850 0.00000 -0.00310 -0.00747 -1.07135 D21 1.43611 0.00314 0.00000 0.03855 0.03780 1.47391 D22 -1.61105 0.00148 0.00000 0.03315 0.03208 -1.57898 D23 -0.38993 0.00322 0.00000 0.04293 0.04722 -0.34270 D24 -1.23398 -0.00109 0.00000 -0.16713 -0.16525 -1.39923 D25 0.88632 -0.00176 0.00000 -0.16687 -0.16515 0.72117 D26 2.97149 -0.00143 0.00000 -0.17649 -0.17645 2.79504 D27 -2.66018 -0.00450 0.00000 0.34399 0.33971 -2.32047 D28 1.55647 -0.00752 0.00000 0.29273 0.28863 1.84510 D29 -1.31683 0.00091 0.00000 -0.13009 -0.12662 -1.44345 D30 0.76500 -0.00065 0.00000 -0.12862 -0.12778 0.63722 D31 2.75354 -0.00081 0.00000 -0.11311 -0.11327 2.64027 D32 1.35223 0.00208 0.00000 -0.01499 -0.01570 1.33653 D33 -1.87034 0.00562 0.00000 0.00700 0.00645 -1.86389 D34 -0.54974 0.00484 0.00000 0.09256 0.09541 -0.45433 D35 -1.81182 0.00849 0.00000 0.02723 0.03103 -1.78078 D36 1.35995 0.00715 0.00000 0.01682 0.01780 1.37775 D37 -2.19009 0.00035 0.00000 0.07757 0.07895 -2.11114 D38 2.83102 0.00401 0.00000 0.01224 0.01457 2.84559 D39 -0.28039 0.00267 0.00000 0.00183 0.00134 -0.27906 D40 1.03819 -0.00339 0.00000 0.05476 0.05601 1.09419 D41 -0.22389 0.00027 0.00000 -0.01057 -0.00837 -0.23226 D42 2.94788 -0.00107 0.00000 -0.02098 -0.02161 2.92627 D43 -0.42327 0.00172 0.00000 0.05970 0.06300 -0.36027 D44 1.21282 0.00087 0.00000 0.05384 0.05196 1.26478 D45 -1.95679 0.00212 0.00000 0.06371 0.06437 -1.89242 Item Value Threshold Converged? Maximum Force 0.026766 0.000450 NO RMS Force 0.006383 0.000300 NO Maximum Displacement 0.432377 0.001800 NO RMS Displacement 0.104221 0.001200 NO Predicted change in Energy=-6.094800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740605 1.592867 -0.022768 2 6 0 -0.939185 0.312186 -0.317047 3 6 0 -0.133099 -0.761235 0.256853 4 6 0 1.159706 -0.942142 -0.040074 5 1 0 0.211528 1.940877 0.437287 6 1 0 -1.431828 2.368247 -0.381269 7 1 0 -1.660520 -0.017163 -1.087719 8 1 0 -0.654859 -1.369044 1.015869 9 1 0 1.776643 -0.132096 -0.451661 10 1 0 1.683715 -1.881311 0.194679 11 6 0 1.006207 1.238304 1.803619 12 1 0 1.039575 2.307182 2.077775 13 1 0 0.003831 0.812656 1.796959 14 6 0 2.100855 0.526213 1.572890 15 1 0 2.074720 -0.590244 1.574306 16 1 0 3.084484 0.970760 1.385275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328977 0.000000 3 C 2.447253 1.459921 0.000000 4 C 3.168241 2.460772 1.338745 0.000000 5 H 1.113247 2.132088 2.729970 3.072249 0.000000 6 H 1.098876 2.115233 3.447834 4.217955 1.885020 7 H 2.138355 1.105771 2.166687 3.147511 3.108719 8 H 3.139910 2.164264 1.103526 2.142407 3.470009 9 H 3.081555 2.755219 2.131883 1.098267 2.745366 10 H 4.241995 3.457296 2.135239 1.100787 4.103086 11 C 2.552010 3.023156 2.772843 2.859565 1.729735 12 H 2.844568 3.691974 3.755809 3.880441 1.873777 13 H 2.115258 2.368284 2.206311 2.791067 1.778968 14 C 3.428960 3.586016 2.894827 2.375601 2.619241 15 H 3.904186 3.670861 2.576700 1.888731 3.342285 16 H 4.123215 4.418318 3.824393 3.065222 3.177056 6 7 8 9 10 6 H 0.000000 7 H 2.498310 0.000000 8 H 4.064852 2.695184 0.000000 9 H 4.068287 3.497410 3.097723 0.000000 10 H 5.300667 4.037759 2.530948 1.867122 0.000000 11 C 3.463311 4.128858 3.190291 2.749156 3.574872 12 H 3.486898 4.765863 4.184900 3.590459 4.637288 13 H 3.037376 3.432205 2.409105 3.015247 3.556230 14 C 4.437531 4.639185 3.390609 2.153437 2.805288 15 H 4.987266 4.622425 2.892919 2.098403 1.929536 16 H 5.046853 5.441209 4.426492 2.510194 3.393226 11 12 13 14 15 11 C 0.000000 12 H 1.103981 0.000000 13 H 1.089026 1.839900 0.000000 14 C 1.326109 2.133794 2.128325 0.000000 15 H 2.130234 3.117705 2.511232 1.116764 0.000000 16 H 2.136780 2.539140 3.112058 1.095604 1.868714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380707 -1.147392 0.298761 2 6 0 -1.645656 0.117430 -0.011411 3 6 0 -0.611483 1.057194 -0.434138 4 6 0 0.344977 1.508168 0.386864 5 1 0 -0.344937 -1.482086 0.532166 6 1 0 -2.191523 -1.859819 0.505044 7 1 0 -2.646917 0.566843 0.123622 8 1 0 -0.634577 1.309733 -1.508131 9 1 0 0.620845 0.969383 1.303268 10 1 0 0.956161 2.389236 0.138053 11 6 0 1.074930 -1.143535 -0.395921 12 1 0 1.197995 -2.227406 -0.226057 13 1 0 0.235552 -0.887607 -1.040842 14 6 0 1.920622 -0.244594 0.089131 15 1 0 1.949161 0.797233 -0.312045 16 1 0 2.642139 -0.459136 0.885205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6906586 3.1722218 2.1084444 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6609416710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.008570 -0.003816 -0.023427 Ang= -2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.143699795467 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006654747 0.013666282 -0.030065031 2 6 0.004710757 -0.006932968 -0.003556447 3 6 -0.002106809 -0.004387236 -0.010623320 4 6 -0.014516479 -0.015684806 -0.012190149 5 1 -0.017243298 0.012729836 -0.016420744 6 1 0.002269177 0.001677102 0.000900824 7 1 -0.006362156 -0.000368681 0.008860062 8 1 -0.002382677 -0.007645419 -0.008647580 9 1 -0.002360029 -0.005670710 -0.021990273 10 1 0.000215430 0.000369989 0.000304597 11 6 0.021709157 0.008301230 0.032111445 12 1 0.002623836 0.000865981 -0.002082764 13 1 -0.004162469 -0.011043730 0.027356755 14 6 0.013235946 0.002794352 0.020154418 15 1 0.009289678 0.011104224 0.011130597 16 1 0.001734684 0.000224554 0.004757611 ------------------------------------------------------------------- Cartesian Forces: Max 0.032111445 RMS 0.011986558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029042944 RMS 0.006668297 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00198 0.01175 0.01415 0.01506 0.01650 Eigenvalues --- 0.01779 0.01905 0.01990 0.02137 0.02233 Eigenvalues --- 0.02471 0.02747 0.03162 0.03265 0.03813 Eigenvalues --- 0.04084 0.04987 0.05392 0.06482 0.06778 Eigenvalues --- 0.07320 0.07551 0.07921 0.08579 0.09517 Eigenvalues --- 0.11995 0.12057 0.13027 0.26037 0.27451 Eigenvalues --- 0.30747 0.32793 0.34685 0.35627 0.36511 Eigenvalues --- 0.36671 0.36908 0.37319 0.45508 0.70457 Eigenvalues --- 0.72920 0.83475 Eigenvectors required to have negative eigenvalues: D27 D8 D28 D7 D13 1 0.36301 -0.34285 0.30667 -0.30630 0.28230 D14 D11 D12 D6 D5 1 0.27292 0.26470 0.25532 -0.19297 -0.17475 RFO step: Lambda0=3.987031586D-03 Lambda=-3.60289777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.05978051 RMS(Int)= 0.00401180 Iteration 2 RMS(Cart)= 0.00343324 RMS(Int)= 0.00180143 Iteration 3 RMS(Cart)= 0.00002176 RMS(Int)= 0.00180129 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00180129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51140 0.01642 0.00000 0.00398 0.00491 2.51631 R2 2.10373 0.00460 0.00000 -0.00638 -0.00509 2.09865 R3 2.07657 -0.00054 0.00000 0.00228 0.00228 2.07886 R4 3.99726 0.02331 0.00000 0.12958 0.12750 4.12476 R5 2.75885 0.00298 0.00000 0.00134 0.00196 2.76082 R6 2.08960 -0.00191 0.00000 0.00029 0.00029 2.08990 R7 2.52986 0.00138 0.00000 -0.00722 -0.00725 2.52261 R8 2.08536 -0.00061 0.00000 0.00061 0.00061 2.08597 R9 2.07542 0.00487 0.00000 -0.00724 -0.00830 2.06713 R10 2.08019 -0.00015 0.00000 -0.00109 -0.00109 2.07909 R11 3.56918 0.02904 0.00000 0.09003 0.09125 3.66043 R12 3.26873 0.02264 0.00000 0.10754 0.10899 3.37771 R13 3.36176 0.01105 0.00000 0.01734 0.01757 3.37933 R14 4.06941 0.02454 0.00000 0.15945 0.15756 4.22696 R15 2.08622 0.00040 0.00000 -0.00004 -0.00004 2.08618 R16 2.05796 0.00941 0.00000 0.00443 0.00448 2.06244 R17 2.50598 0.00963 0.00000 -0.00137 -0.00169 2.50429 R18 2.11038 0.00423 0.00000 -0.00791 -0.00661 2.10377 R19 2.07039 0.00083 0.00000 0.00019 0.00019 2.07058 A1 2.11830 0.00116 0.00000 0.03881 0.03502 2.15331 A2 2.11033 0.00039 0.00000 -0.01393 -0.01545 2.09489 A3 1.45820 0.00622 0.00000 0.01449 0.01328 1.47147 A4 2.04006 -0.00153 0.00000 -0.02752 -0.02192 2.01814 A5 2.43766 -0.00386 0.00000 0.06968 0.06879 2.50645 A6 2.14003 0.00337 0.00000 0.02839 0.02524 2.16528 A7 2.13984 -0.00180 0.00000 -0.01730 -0.01566 2.12418 A8 1.99892 -0.00143 0.00000 -0.01178 -0.01025 1.98868 A9 2.14762 0.00159 0.00000 0.00436 0.00433 2.15195 A10 1.99796 -0.00008 0.00000 -0.00035 -0.00046 1.99750 A11 2.13496 -0.00163 0.00000 -0.00385 -0.00377 2.13119 A12 2.12458 0.00131 0.00000 -0.00206 -0.00251 2.12208 A13 2.12667 -0.00033 0.00000 -0.00061 -0.00031 2.12637 A14 1.82666 0.00455 0.00000 0.01049 0.00863 1.83529 A15 2.02839 -0.00081 0.00000 0.00213 0.00227 2.03067 A16 1.48144 -0.00737 0.00000 -0.02854 -0.02790 1.45355 A17 1.31404 0.00446 0.00000 0.01300 0.01451 1.32856 A18 2.20482 0.00573 0.00000 0.03583 0.02714 2.23196 A19 1.52850 0.00768 0.00000 0.00360 0.00322 1.53172 A20 1.38654 0.00370 0.00000 -0.03745 -0.03341 1.35313 A21 2.04868 -0.00132 0.00000 0.07064 0.06677 2.11546 A22 1.99080 -0.00030 0.00000 0.00375 0.00160 1.99240 A23 2.13905 0.00075 0.00000 -0.01461 -0.01442 2.12463 A24 2.15177 -0.00026 0.00000 0.01116 0.01312 2.16489 A25 1.75690 0.00300 0.00000 0.00972 0.00618 1.76308 A26 1.77568 0.00108 0.00000 0.03146 0.02926 1.80494 A27 1.25776 -0.00430 0.00000 -0.05594 -0.05456 1.20320 A28 1.66917 0.00154 0.00000 0.02345 0.02312 1.69228 A29 2.11448 -0.00036 0.00000 0.00782 0.00650 2.12098 A30 2.15676 0.00028 0.00000 -0.00428 -0.00348 2.15329 A31 2.01183 0.00010 0.00000 -0.00359 -0.00307 2.00876 A32 1.76860 0.00598 0.00000 0.04266 0.04032 1.80892 D1 0.30769 -0.00131 0.00000 0.01198 0.01088 0.31857 D2 -2.72778 -0.00282 0.00000 0.02096 0.01924 -2.70854 D3 -3.02168 -0.00134 0.00000 -0.00791 -0.00622 -3.02790 D4 0.22603 -0.00285 0.00000 0.00106 0.00214 0.22817 D5 -0.47807 -0.00070 0.00000 0.08962 0.09011 -0.38796 D6 2.76964 -0.00220 0.00000 0.09859 0.09847 2.86811 D7 -0.84567 -0.00117 0.00000 0.17990 0.18208 -0.66359 D8 2.47647 -0.00133 0.00000 0.19798 0.19816 2.67463 D9 2.15224 -0.00508 0.00000 -0.06714 -0.06782 2.08442 D10 -1.83181 0.00134 0.00000 -0.00799 -0.00319 -1.83500 D11 -1.19532 0.00561 0.00000 -0.12939 -0.13001 -1.32534 D12 1.86979 0.00379 0.00000 -0.12731 -0.12882 1.74098 D13 1.84803 0.00695 0.00000 -0.13826 -0.13831 1.70972 D14 -1.37004 0.00514 0.00000 -0.13618 -0.13711 -1.50715 D15 0.36373 -0.00489 0.00000 -0.00144 -0.00308 0.36065 D16 -2.87156 -0.00264 0.00000 -0.00846 -0.00983 -2.88138 D17 1.98786 -0.01056 0.00000 -0.03000 -0.03216 1.95571 D18 -2.69548 -0.00302 0.00000 -0.00387 -0.00455 -2.70002 D19 0.35242 -0.00076 0.00000 -0.01089 -0.01129 0.34113 D20 -1.07135 -0.00869 0.00000 -0.03243 -0.03362 -1.10497 D21 1.47391 0.00341 0.00000 -0.01833 -0.01858 1.45533 D22 -1.57898 0.00126 0.00000 -0.01156 -0.01208 -1.59106 D23 -0.34270 0.00251 0.00000 -0.01300 -0.01161 -0.35431 D24 -1.39923 -0.00106 0.00000 0.08617 0.08720 -1.31203 D25 0.72117 -0.00131 0.00000 0.07742 0.07802 0.79919 D26 2.79504 -0.00070 0.00000 0.08644 0.08641 2.88145 D27 -2.32047 -0.00535 0.00000 -0.22260 -0.22304 -2.54351 D28 1.84510 -0.00789 0.00000 -0.19448 -0.19499 1.65011 D29 -1.44345 0.00077 0.00000 0.06291 0.06496 -1.37849 D30 0.63722 -0.00013 0.00000 0.05993 0.06046 0.69768 D31 2.64027 -0.00033 0.00000 0.05113 0.05156 2.69183 D32 1.33653 0.00283 0.00000 0.00606 0.00553 1.34206 D33 -1.86389 0.00626 0.00000 0.01097 0.01087 -1.85302 D34 -0.45433 0.00437 0.00000 -0.04598 -0.04353 -0.49786 D35 -1.78078 0.00881 0.00000 0.00102 0.00335 -1.77744 D36 1.37775 0.00722 0.00000 0.00532 0.00650 1.38425 D37 -2.11114 -0.00004 0.00000 -0.03662 -0.03536 -2.14649 D38 2.84559 0.00440 0.00000 0.01038 0.01152 2.85712 D39 -0.27906 0.00281 0.00000 0.01468 0.01468 -0.26438 D40 1.09419 -0.00371 0.00000 -0.04265 -0.04171 1.05249 D41 -0.23226 0.00073 0.00000 0.00435 0.00517 -0.22709 D42 2.92627 -0.00086 0.00000 0.00865 0.00833 2.93460 D43 -0.36027 0.00168 0.00000 -0.02296 -0.02203 -0.38230 D44 1.26478 0.00055 0.00000 -0.02023 -0.02080 1.24398 D45 -1.89242 0.00201 0.00000 -0.02421 -0.02372 -1.91614 Item Value Threshold Converged? Maximum Force 0.029043 0.000450 NO RMS Force 0.006668 0.000300 NO Maximum Displacement 0.228964 0.001800 NO RMS Displacement 0.060417 0.001200 NO Predicted change in Energy=-1.076205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793012 1.603479 -0.007557 2 6 0 -0.917813 0.321352 -0.344702 3 6 0 -0.139174 -0.761194 0.252143 4 6 0 1.138778 -0.998643 -0.051881 5 1 0 0.090366 2.011193 0.527932 6 1 0 -1.485922 2.351334 -0.420805 7 1 0 -1.557473 0.001810 -1.188385 8 1 0 -0.670782 -1.327800 1.036254 9 1 0 1.774542 -0.227869 -0.497163 10 1 0 1.632831 -1.944554 0.215743 11 6 0 1.034642 1.238930 1.834371 12 1 0 1.073796 2.306899 2.111206 13 1 0 0.031334 0.809700 1.851116 14 6 0 2.133358 0.546594 1.570393 15 1 0 2.130291 -0.566563 1.555055 16 1 0 3.105404 1.011388 1.371254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331576 0.000000 3 C 2.467109 1.460961 0.000000 4 C 3.241114 2.461239 1.334906 0.000000 5 H 1.110556 2.152551 2.795510 3.239516 0.000000 6 H 1.100084 2.109353 3.457517 4.271710 1.870957 7 H 2.131689 1.105926 2.160756 3.092300 3.114279 8 H 3.113982 2.165125 1.103847 2.137028 3.462168 9 H 3.191533 2.752029 2.123253 1.093876 2.983399 10 H 4.303849 3.457486 2.131119 1.100208 4.257298 11 C 2.620289 3.066332 2.807452 2.928400 1.787408 12 H 2.910142 3.733683 3.786899 3.950921 1.887149 13 H 2.182727 2.441512 2.247998 2.849199 1.788263 14 C 3.488635 3.609428 2.934705 2.451269 2.721322 15 H 3.961886 3.699785 2.624107 1.937017 3.443995 16 H 4.177241 4.427971 3.862868 3.151691 3.286527 6 7 8 9 10 6 H 0.000000 7 H 2.472764 0.000000 8 H 4.040236 2.739179 0.000000 9 H 4.157974 3.410699 3.088822 0.000000 10 H 5.346631 3.992236 2.521955 1.864222 0.000000 11 C 3.560408 4.169722 3.183327 2.852192 3.621099 12 H 3.600723 4.808774 4.172543 3.704009 4.688299 13 H 3.136930 3.523572 2.392880 3.103182 3.581222 14 C 4.507898 4.640030 3.414946 2.236812 2.879482 15 H 5.049272 4.631319 2.948669 2.110183 1.984964 16 H 5.107564 5.414187 4.454617 2.607285 3.498752 11 12 13 14 15 11 C 0.000000 12 H 1.103960 0.000000 13 H 1.091396 1.842818 0.000000 14 C 1.325214 2.124577 2.136945 0.000000 15 H 2.130322 3.111635 2.527325 1.113266 0.000000 16 H 2.134083 2.520578 3.117828 1.095702 1.864016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407782 -1.182881 0.269522 2 6 0 -1.643741 0.102728 0.015305 3 6 0 -0.627772 1.045266 -0.447120 4 6 0 0.305653 1.567060 0.351893 5 1 0 -0.390730 -1.595527 0.438827 6 1 0 -2.241718 -1.858274 0.511554 7 1 0 -2.619666 0.570607 0.242754 8 1 0 -0.644568 1.238347 -1.533820 9 1 0 0.581904 1.091066 1.297239 10 1 0 0.901375 2.442627 0.053639 11 6 0 1.128410 -1.144278 -0.387864 12 1 0 1.267838 -2.224131 -0.205641 13 1 0 0.301497 -0.907838 -1.059770 14 6 0 1.947727 -0.239003 0.127294 15 1 0 1.978482 0.804806 -0.258555 16 1 0 2.650616 -0.455044 0.939597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5517872 3.1030721 2.0461503 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8095682585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005066 0.003794 -0.006080 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.132652472364 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004799386 0.009395560 -0.027299802 2 6 0.008003559 -0.002317664 -0.001051033 3 6 -0.004977618 0.000320722 -0.007114287 4 6 -0.010242750 -0.013416947 -0.007070837 5 1 -0.018115530 0.008536573 -0.012194656 6 1 0.001643050 0.001661595 0.001020337 7 1 -0.007654582 -0.001146492 0.007934636 8 1 -0.003189593 -0.007543488 -0.008191090 9 1 -0.000337698 -0.004008922 -0.020206886 10 1 0.000717203 0.000684500 0.000883499 11 6 0.019064908 0.007803017 0.026430173 12 1 0.001532847 0.001046107 -0.002605369 13 1 -0.001544701 -0.010693643 0.022611897 14 6 0.010245084 -0.000189957 0.014221931 15 1 0.007760968 0.009595799 0.008164478 16 1 0.001894236 0.000273239 0.004467009 ------------------------------------------------------------------- Cartesian Forces: Max 0.027299802 RMS 0.010091387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022464527 RMS 0.005275307 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.01150 0.01325 0.01503 0.01527 Eigenvalues --- 0.01707 0.01823 0.01925 0.02123 0.02213 Eigenvalues --- 0.02541 0.02738 0.02944 0.03161 0.03840 Eigenvalues --- 0.04078 0.04410 0.05322 0.06302 0.06833 Eigenvalues --- 0.07146 0.07423 0.07580 0.08430 0.09311 Eigenvalues --- 0.11959 0.12029 0.12804 0.25645 0.27217 Eigenvalues --- 0.30419 0.32434 0.34636 0.35596 0.36487 Eigenvalues --- 0.36663 0.36850 0.37259 0.45317 0.70133 Eigenvalues --- 0.72592 0.83095 Eigenvectors required to have negative eigenvalues: D27 D8 D7 D28 D11 1 0.38994 -0.34373 -0.33393 0.33342 0.27219 D13 D12 D14 D5 D6 1 0.26537 0.24513 0.23831 -0.18442 -0.17637 RFO step: Lambda0=3.141616402D-03 Lambda=-3.08879979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05623629 RMS(Int)= 0.00558374 Iteration 2 RMS(Cart)= 0.00424676 RMS(Int)= 0.00189620 Iteration 3 RMS(Cart)= 0.00004438 RMS(Int)= 0.00189563 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00189563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51631 0.00880 0.00000 -0.00424 -0.00352 2.51279 R2 2.09865 0.00283 0.00000 -0.00853 -0.00698 2.09166 R3 2.07886 -0.00029 0.00000 0.00323 0.00323 2.08209 R4 4.12476 0.01915 0.00000 0.14207 0.13935 4.26410 R5 2.76082 0.00038 0.00000 -0.00524 -0.00459 2.75623 R6 2.08990 -0.00129 0.00000 0.00223 0.00223 2.09213 R7 2.52261 0.00441 0.00000 0.00332 0.00374 2.52635 R8 2.08597 -0.00041 0.00000 0.00098 0.00098 2.08695 R9 2.06713 0.00550 0.00000 0.00612 0.00561 2.07273 R10 2.07909 -0.00005 0.00000 -0.00107 -0.00107 2.07802 R11 3.66043 0.02246 0.00000 0.08764 0.08887 3.74930 R12 3.37771 0.01895 0.00000 0.12738 0.12858 3.50629 R13 3.37933 0.00934 0.00000 0.01141 0.01251 3.39183 R14 4.22696 0.01958 0.00000 0.15631 0.15449 4.38145 R15 2.08618 0.00041 0.00000 -0.00016 -0.00016 2.08602 R16 2.06244 0.00742 0.00000 0.00148 0.00111 2.06355 R17 2.50429 0.00876 0.00000 0.00156 0.00096 2.50525 R18 2.10377 0.00230 0.00000 -0.00729 -0.00611 2.09766 R19 2.07058 0.00098 0.00000 0.00160 0.00160 2.07218 A1 2.15331 0.00066 0.00000 0.02508 0.02025 2.17356 A2 2.09489 0.00037 0.00000 -0.00935 -0.01037 2.08451 A3 1.47147 0.00403 0.00000 0.00485 0.00361 1.47508 A4 2.01814 -0.00084 0.00000 -0.01330 -0.00722 2.01092 A5 2.50645 -0.00308 0.00000 0.06185 0.06074 2.56719 A6 2.16528 0.00298 0.00000 0.02306 0.01934 2.18461 A7 2.12418 -0.00148 0.00000 -0.01285 -0.01104 2.11314 A8 1.98868 -0.00130 0.00000 -0.00803 -0.00636 1.98232 A9 2.15195 0.00176 0.00000 0.00747 0.00717 2.15911 A10 1.99750 -0.00059 0.00000 -0.00022 -0.00032 1.99718 A11 2.13119 -0.00122 0.00000 -0.00543 -0.00539 2.12580 A12 2.12208 0.00079 0.00000 0.00298 0.00278 2.12485 A13 2.12637 0.00015 0.00000 0.00155 0.00172 2.12808 A14 1.83529 0.00323 0.00000 0.00963 0.00831 1.84360 A15 2.03067 -0.00079 0.00000 -0.00431 -0.00424 2.02643 A16 1.45355 -0.00484 0.00000 -0.01228 -0.01186 1.44169 A17 1.32856 0.00294 0.00000 0.00376 0.00505 1.33361 A18 2.23196 0.00458 0.00000 0.02956 0.02006 2.25203 A19 1.53172 0.00454 0.00000 -0.01555 -0.01563 1.51609 A20 1.35313 0.00316 0.00000 -0.04184 -0.03769 1.31545 A21 2.11546 -0.00151 0.00000 0.07674 0.07234 2.18779 A22 1.99240 -0.00050 0.00000 -0.00082 -0.00333 1.98906 A23 2.12463 0.00067 0.00000 -0.00820 -0.00789 2.11673 A24 2.16489 -0.00004 0.00000 0.00978 0.01188 2.17678 A25 1.76308 0.00218 0.00000 0.00933 0.00594 1.76901 A26 1.80494 0.00046 0.00000 0.02507 0.02271 1.82766 A27 1.20320 -0.00239 0.00000 -0.03867 -0.03753 1.16567 A28 1.69228 0.00082 0.00000 0.02163 0.02153 1.71381 A29 2.12098 -0.00108 0.00000 0.00223 0.00090 2.12187 A30 2.15329 0.00076 0.00000 -0.00106 -0.00023 2.15306 A31 2.00876 0.00033 0.00000 -0.00141 -0.00098 2.00778 A32 1.80892 0.00415 0.00000 0.02423 0.02181 1.83073 D1 0.31857 -0.00126 0.00000 0.00248 0.00078 0.31934 D2 -2.70854 -0.00343 0.00000 -0.02155 -0.02346 -2.73200 D3 -3.02790 -0.00021 0.00000 0.01546 0.01656 -3.01134 D4 0.22817 -0.00238 0.00000 -0.00857 -0.00767 0.22050 D5 -0.38796 -0.00019 0.00000 0.10107 0.10094 -0.28702 D6 2.86811 -0.00237 0.00000 0.07704 0.07671 2.94482 D7 -0.66359 0.00008 0.00000 0.20767 0.20853 -0.45506 D8 2.67463 -0.00105 0.00000 0.19503 0.19386 2.86849 D9 2.08442 -0.00293 0.00000 -0.06711 -0.06767 2.01675 D10 -1.83500 0.00143 0.00000 -0.00134 0.00308 -1.83192 D11 -1.32534 0.00461 0.00000 -0.13596 -0.13670 -1.46204 D12 1.74098 0.00382 0.00000 -0.10944 -0.11091 1.63006 D13 1.70972 0.00660 0.00000 -0.11408 -0.11449 1.59523 D14 -1.50715 0.00580 0.00000 -0.08756 -0.08871 -1.59586 D15 0.36065 -0.00408 0.00000 -0.01224 -0.01397 0.34668 D16 -2.88138 -0.00224 0.00000 -0.00974 -0.01103 -2.89241 D17 1.95571 -0.00769 0.00000 -0.02023 -0.02234 1.93336 D18 -2.70002 -0.00327 0.00000 -0.04102 -0.04187 -2.74189 D19 0.34113 -0.00142 0.00000 -0.03853 -0.03892 0.30221 D20 -1.10497 -0.00687 0.00000 -0.04902 -0.05024 -1.15521 D21 1.45533 0.00288 0.00000 -0.00801 -0.00819 1.44713 D22 -1.59106 0.00109 0.00000 -0.01067 -0.01128 -1.60233 D23 -0.35431 0.00198 0.00000 -0.01199 -0.01085 -0.36517 D24 -1.31203 -0.00037 0.00000 0.08000 0.08057 -1.23146 D25 0.79919 -0.00065 0.00000 0.08032 0.08070 0.87989 D26 2.88145 -0.00061 0.00000 0.07898 0.07891 2.96036 D27 -2.54351 -0.00348 0.00000 -0.24386 -0.24456 -2.78807 D28 1.65011 -0.00593 0.00000 -0.21734 -0.21820 1.43192 D29 -1.37849 0.00147 0.00000 0.06906 0.07085 -1.30764 D30 0.69768 0.00003 0.00000 0.06142 0.06203 0.75972 D31 2.69183 0.00018 0.00000 0.05350 0.05401 2.74583 D32 1.34206 0.00174 0.00000 -0.01431 -0.01520 1.32686 D33 -1.85302 0.00463 0.00000 0.00150 0.00096 -1.85206 D34 -0.49786 0.00463 0.00000 -0.02554 -0.02333 -0.52119 D35 -1.77744 0.00725 0.00000 0.00549 0.00790 -1.76954 D36 1.38425 0.00640 0.00000 0.02101 0.02226 1.40651 D37 -2.14649 0.00096 0.00000 -0.01506 -0.01417 -2.16066 D38 2.85712 0.00357 0.00000 0.01597 0.01706 2.87418 D39 -0.26438 0.00272 0.00000 0.03149 0.03142 -0.23296 D40 1.05249 -0.00210 0.00000 -0.03230 -0.03165 1.02084 D41 -0.22709 0.00051 0.00000 -0.00127 -0.00042 -0.22751 D42 2.93460 -0.00034 0.00000 0.01426 0.01394 2.94854 D43 -0.38230 0.00091 0.00000 -0.02314 -0.02202 -0.40432 D44 1.24398 0.00044 0.00000 -0.01615 -0.01658 1.22740 D45 -1.91614 0.00123 0.00000 -0.03047 -0.02982 -1.94596 Item Value Threshold Converged? Maximum Force 0.022465 0.000450 NO RMS Force 0.005275 0.000300 NO Maximum Displacement 0.258536 0.001800 NO RMS Displacement 0.057940 0.001200 NO Predicted change in Energy=-9.398884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848210 1.613946 0.001069 2 6 0 -0.892865 0.339039 -0.374103 3 6 0 -0.144809 -0.746830 0.249292 4 6 0 1.122599 -1.044632 -0.054443 5 1 0 -0.046446 2.057649 0.621908 6 1 0 -1.543997 2.336951 -0.454007 7 1 0 -1.462112 0.026881 -1.270874 8 1 0 -0.695616 -1.285539 1.040510 9 1 0 1.784378 -0.319676 -0.543882 10 1 0 1.586425 -1.993556 0.251535 11 6 0 1.065979 1.233708 1.857351 12 1 0 1.100538 2.304866 2.121861 13 1 0 0.064959 0.799171 1.896827 14 6 0 2.170363 0.560648 1.566044 15 1 0 2.186299 -0.549080 1.545370 16 1 0 3.133683 1.042511 1.360516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329712 0.000000 3 C 2.475813 1.458534 0.000000 4 C 3.309865 2.465528 1.336887 0.000000 5 H 1.106860 2.159185 2.830834 3.383528 0.000000 6 H 1.101794 2.102857 3.458621 4.324985 1.865010 7 H 2.124497 1.107106 2.155185 3.050997 3.116208 8 H 3.083948 2.163167 1.104365 2.136087 3.431262 9 H 3.311554 2.762311 2.129167 1.096843 3.219108 10 H 4.359387 3.461113 2.133425 1.099642 4.383572 11 C 2.693416 3.101111 2.823897 2.974727 1.855448 12 H 2.961883 3.750729 3.790812 3.994487 1.904350 13 H 2.256465 2.507244 2.269029 2.885424 1.794881 14 C 3.559546 3.632719 2.967045 2.510121 2.836661 15 H 4.033831 3.735556 2.674507 1.984043 3.554288 16 H 4.246188 4.440368 3.896803 3.225327 3.418957 6 7 8 9 10 6 H 0.000000 7 H 2.451612 0.000000 8 H 4.009460 2.766308 0.000000 9 H 4.259557 3.344894 3.097348 0.000000 10 H 5.389863 3.961499 2.516244 1.863799 0.000000 11 C 3.656706 4.199223 3.180732 2.948732 3.642080 12 H 3.691841 4.823592 4.157703 3.802900 4.712816 13 H 3.237271 3.600376 2.378607 3.188305 3.580666 14 C 4.586102 4.639815 3.449409 2.318565 2.931360 15 H 5.122674 4.644767 3.017066 2.139893 2.029869 16 H 5.181579 5.392314 4.492856 2.702390 3.583511 11 12 13 14 15 11 C 0.000000 12 H 1.103874 0.000000 13 H 1.091981 1.841245 0.000000 14 C 1.325720 2.120319 2.144537 0.000000 15 H 2.128563 3.107446 2.537988 1.110034 0.000000 16 H 2.135135 2.511347 3.124726 1.096550 1.861417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461004 -1.191539 0.242439 2 6 0 -1.639184 0.111910 0.049032 3 6 0 -0.626645 1.032480 -0.455585 4 6 0 0.301757 1.608942 0.314498 5 1 0 -0.473381 -1.684588 0.323950 6 1 0 -2.324006 -1.822202 0.509721 7 1 0 -2.581067 0.610579 0.348812 8 1 0 -0.652160 1.184781 -1.549100 9 1 0 0.572196 1.200660 1.295942 10 1 0 0.899536 2.462871 -0.035756 11 6 0 1.159305 -1.153617 -0.379679 12 1 0 1.279750 -2.232398 -0.179025 13 1 0 0.350578 -0.919393 -1.075038 14 6 0 1.972925 -0.257747 0.161592 15 1 0 2.025692 0.783933 -0.218267 16 1 0 2.659932 -0.486817 0.984982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4631131 3.0287082 1.9930252 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0731165301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004574 0.002641 0.002334 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.122923494686 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004019645 0.010898214 -0.022565420 2 6 0.006928261 -0.003086944 -0.000941873 3 6 0.000503820 -0.001156606 -0.006766304 4 6 -0.010928935 -0.007919303 -0.004512916 5 1 -0.017848437 0.006256800 -0.009084964 6 1 0.002190536 0.001678385 0.001058229 7 1 -0.007389383 -0.001566016 0.006729314 8 1 -0.003019320 -0.006537198 -0.007189474 9 1 -0.001811608 -0.005290382 -0.015899480 10 1 0.000566344 0.000879224 0.001137254 11 6 0.018885794 0.008227329 0.020818690 12 1 0.001140620 0.001000987 -0.002710250 13 1 -0.000165559 -0.010572941 0.018727881 14 6 0.007058478 -0.000918105 0.011695810 15 1 0.006680621 0.007917519 0.005520256 16 1 0.001228412 0.000189036 0.003983248 ------------------------------------------------------------------- Cartesian Forces: Max 0.022565420 RMS 0.008619736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018036695 RMS 0.004335271 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.01135 0.01325 0.01487 0.01529 Eigenvalues --- 0.01695 0.01799 0.01913 0.02105 0.02197 Eigenvalues --- 0.02510 0.02720 0.02896 0.03117 0.03820 Eigenvalues --- 0.03970 0.04172 0.05279 0.06181 0.06734 Eigenvalues --- 0.06826 0.07258 0.07517 0.08273 0.09167 Eigenvalues --- 0.11889 0.12044 0.12645 0.25337 0.26862 Eigenvalues --- 0.29884 0.32155 0.34585 0.35565 0.36466 Eigenvalues --- 0.36649 0.36804 0.37208 0.45186 0.69768 Eigenvalues --- 0.72205 0.82925 Eigenvectors required to have negative eigenvalues: D27 D8 D28 D7 D13 1 0.38883 -0.34834 0.34114 -0.33493 0.26558 D11 D14 D12 D5 D6 1 0.26543 0.26025 0.26010 -0.18291 -0.18262 RFO step: Lambda0=2.078757379D-03 Lambda=-2.55639353D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.05509434 RMS(Int)= 0.00721389 Iteration 2 RMS(Cart)= 0.00506764 RMS(Int)= 0.00205074 Iteration 3 RMS(Cart)= 0.00006303 RMS(Int)= 0.00204983 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00204983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51279 0.00919 0.00000 0.00273 0.00366 2.51645 R2 2.09166 0.00210 0.00000 -0.00620 -0.00444 2.08722 R3 2.08209 -0.00072 0.00000 0.00119 0.00119 2.08328 R4 4.26410 0.01567 0.00000 0.13626 0.13320 4.39730 R5 2.75623 0.00071 0.00000 -0.00305 -0.00248 2.75375 R6 2.09213 -0.00121 0.00000 0.00072 0.00072 2.09285 R7 2.52635 -0.00050 0.00000 -0.00535 -0.00522 2.52113 R8 2.08695 -0.00046 0.00000 0.00041 0.00041 2.08735 R9 2.07273 0.00257 0.00000 -0.00489 -0.00578 2.06695 R10 2.07802 -0.00020 0.00000 -0.00128 -0.00128 2.07674 R11 3.74930 0.01804 0.00000 0.08703 0.08814 3.83744 R12 3.50629 0.01566 0.00000 0.14230 0.14372 3.65001 R13 3.39183 0.00844 0.00000 0.01530 0.01650 3.40834 R14 4.38145 0.01591 0.00000 0.15779 0.15591 4.53736 R15 2.08602 0.00036 0.00000 -0.00110 -0.00110 2.08492 R16 2.06355 0.00632 0.00000 0.00816 0.00857 2.07212 R17 2.50525 0.00601 0.00000 0.00061 0.00025 2.50550 R18 2.09766 0.00155 0.00000 -0.00423 -0.00306 2.09460 R19 2.07218 0.00042 0.00000 0.00054 0.00054 2.07272 A1 2.17356 0.00021 0.00000 0.02237 0.01764 2.19121 A2 2.08451 0.00081 0.00000 -0.01131 -0.01337 2.07115 A3 1.47508 0.00268 0.00000 0.00460 0.00331 1.47839 A4 2.01092 -0.00088 0.00000 -0.00896 -0.00177 2.00915 A5 2.56719 -0.00268 0.00000 0.06380 0.06241 2.62960 A6 2.18461 0.00243 0.00000 0.01906 0.01542 2.20004 A7 2.11314 -0.00106 0.00000 -0.01046 -0.00868 2.10446 A8 1.98232 -0.00124 0.00000 -0.00712 -0.00544 1.97688 A9 2.15911 0.00171 0.00000 -0.00107 -0.00133 2.15778 A10 1.99718 -0.00064 0.00000 0.00112 0.00114 1.99832 A11 2.12580 -0.00109 0.00000 0.00055 0.00068 2.12648 A12 2.12485 0.00080 0.00000 -0.00571 -0.00619 2.11866 A13 2.12808 -0.00008 0.00000 0.00544 0.00571 2.13380 A14 1.84360 0.00264 0.00000 0.01016 0.00852 1.85212 A15 2.02643 -0.00059 0.00000 0.00061 0.00084 2.02727 A16 1.44169 -0.00354 0.00000 -0.01459 -0.01394 1.42775 A17 1.33361 0.00202 0.00000 0.00857 0.00982 1.34343 A18 2.25203 0.00335 0.00000 0.00958 -0.00032 2.25171 A19 1.51609 0.00378 0.00000 -0.00620 -0.00636 1.50973 A20 1.31545 0.00260 0.00000 -0.02760 -0.02386 1.29158 A21 2.18779 -0.00169 0.00000 0.06593 0.06187 2.24966 A22 1.98906 -0.00016 0.00000 -0.00238 -0.00470 1.98436 A23 2.11673 0.00071 0.00000 -0.00615 -0.00657 2.11017 A24 2.17678 -0.00047 0.00000 0.00919 0.01175 2.18853 A25 1.76901 0.00141 0.00000 0.00628 0.00292 1.77193 A26 1.82766 0.00023 0.00000 0.01365 0.01141 1.83907 A27 1.16567 -0.00207 0.00000 -0.04457 -0.04314 1.12253 A28 1.71381 0.00091 0.00000 0.02592 0.02550 1.73932 A29 2.12187 -0.00047 0.00000 -0.00108 -0.00267 2.11921 A30 2.15306 0.00025 0.00000 0.00038 0.00140 2.15446 A31 2.00778 0.00025 0.00000 0.00070 0.00128 2.00907 A32 1.83073 0.00326 0.00000 0.03263 0.03039 1.86112 D1 0.31934 -0.00117 0.00000 -0.00265 -0.00510 0.31424 D2 -2.73200 -0.00301 0.00000 -0.02366 -0.02634 -2.75834 D3 -3.01134 -0.00036 0.00000 0.01016 0.01187 -2.99948 D4 0.22050 -0.00219 0.00000 -0.01085 -0.00936 0.21114 D5 -0.28702 -0.00052 0.00000 0.10253 0.10260 -0.18442 D6 2.94482 -0.00235 0.00000 0.08152 0.08137 3.02619 D7 -0.45506 0.00024 0.00000 0.21660 0.21697 -0.23808 D8 2.86849 -0.00070 0.00000 0.20469 0.20176 3.07025 D9 2.01675 -0.00217 0.00000 -0.06446 -0.06549 1.95126 D10 -1.83192 0.00145 0.00000 0.02389 0.02961 -1.80231 D11 -1.46204 0.00420 0.00000 -0.13205 -0.13265 -1.59469 D12 1.63006 0.00366 0.00000 -0.11830 -0.11983 1.51023 D13 1.59523 0.00591 0.00000 -0.11269 -0.11300 1.48223 D14 -1.59586 0.00536 0.00000 -0.09895 -0.10018 -1.69604 D15 0.34668 -0.00350 0.00000 -0.01883 -0.02067 0.32601 D16 -2.89241 -0.00193 0.00000 -0.01436 -0.01588 -2.90829 D17 1.93336 -0.00591 0.00000 -0.03182 -0.03405 1.89931 D18 -2.74189 -0.00293 0.00000 -0.03357 -0.03440 -2.77629 D19 0.30221 -0.00137 0.00000 -0.02910 -0.02961 0.27260 D20 -1.15521 -0.00534 0.00000 -0.04655 -0.04779 -1.20299 D21 1.44713 0.00264 0.00000 -0.00092 -0.00165 1.44548 D22 -1.60233 0.00114 0.00000 -0.00542 -0.00645 -1.60879 D23 -0.36517 0.00166 0.00000 -0.00393 -0.00324 -0.36841 D24 -1.23146 -0.00045 0.00000 0.07790 0.07867 -1.15279 D25 0.87989 -0.00045 0.00000 0.06852 0.06884 0.94873 D26 2.96036 -0.00042 0.00000 0.07184 0.07174 3.03210 D27 -2.78807 -0.00277 0.00000 -0.25159 -0.25124 -3.03931 D28 1.43192 -0.00523 0.00000 -0.23124 -0.23141 1.20050 D29 -1.30764 0.00088 0.00000 0.05895 0.06062 -1.24702 D30 0.75972 0.00015 0.00000 0.05010 0.05079 0.81051 D31 2.74583 0.00012 0.00000 0.04176 0.04246 2.78829 D32 1.32686 0.00104 0.00000 -0.01254 -0.01311 1.31375 D33 -1.85206 0.00351 0.00000 0.00742 0.00704 -1.84502 D34 -0.52119 0.00389 0.00000 -0.01773 -0.01516 -0.53635 D35 -1.76954 0.00624 0.00000 0.02711 0.02936 -1.74018 D36 1.40651 0.00539 0.00000 0.02730 0.02858 1.43509 D37 -2.16066 0.00085 0.00000 -0.01807 -0.01676 -2.17742 D38 2.87418 0.00320 0.00000 0.02677 0.02776 2.90193 D39 -0.23296 0.00235 0.00000 0.02697 0.02697 -0.20599 D40 1.02084 -0.00176 0.00000 -0.03952 -0.03834 0.98250 D41 -0.22751 0.00058 0.00000 0.00532 0.00618 -0.22133 D42 2.94854 -0.00027 0.00000 0.00551 0.00539 2.95394 D43 -0.40432 0.00100 0.00000 -0.01519 -0.01441 -0.41873 D44 1.22740 0.00024 0.00000 -0.02415 -0.02444 1.20296 D45 -1.94596 0.00102 0.00000 -0.02433 -0.02371 -1.96967 Item Value Threshold Converged? Maximum Force 0.018037 0.000450 NO RMS Force 0.004335 0.000300 NO Maximum Displacement 0.265643 0.001800 NO RMS Displacement 0.057511 0.001200 NO Predicted change in Energy=-8.079056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896659 1.619802 0.010966 2 6 0 -0.863856 0.354081 -0.401538 3 6 0 -0.152985 -0.740830 0.246023 4 6 0 1.098723 -1.090106 -0.055833 5 1 0 -0.187018 2.082877 0.719423 6 1 0 -1.581300 2.322390 -0.491997 7 1 0 -1.353592 0.057649 -1.349597 8 1 0 -0.722837 -1.247803 1.044986 9 1 0 1.769885 -0.405714 -0.582630 10 1 0 1.540592 -2.038218 0.281153 11 6 0 1.099159 1.232355 1.882634 12 1 0 1.125346 2.306301 2.134035 13 1 0 0.097839 0.789701 1.943997 14 6 0 2.208471 0.580799 1.562028 15 1 0 2.238656 -0.526663 1.527444 16 1 0 3.160743 1.079436 1.343881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331648 0.000000 3 C 2.486138 1.457224 0.000000 4 C 3.365949 2.461078 1.334122 0.000000 5 H 1.104510 2.168732 2.863317 3.510267 0.000000 6 H 1.102422 2.096938 3.459490 4.360951 1.862506 7 H 2.121377 1.107488 2.150588 3.000836 3.121424 8 H 3.053289 2.162950 1.104580 2.134186 3.389177 9 H 3.400813 2.747121 2.120471 1.093785 3.423141 10 H 4.403896 3.459845 2.133695 1.098965 4.490004 11 C 2.763430 3.137233 2.853036 3.025141 1.931501 12 H 3.011181 3.767920 3.805749 4.041264 1.942510 13 H 2.326951 2.572189 2.299685 2.921431 1.803615 14 C 3.623141 3.653243 3.009160 2.577002 2.950353 15 H 4.091115 3.757960 2.721737 2.030685 3.653284 16 H 4.304785 4.446350 3.936934 3.304246 3.550260 6 7 8 9 10 6 H 0.000000 7 H 2.432361 0.000000 8 H 3.980648 2.799301 0.000000 9 H 4.322176 3.249470 3.093850 0.000000 10 H 5.418383 3.927888 2.516209 1.861119 0.000000 11 C 3.743248 4.224126 3.189436 3.034908 3.668276 12 H 3.771238 4.830866 4.151321 3.892393 4.741355 13 H 3.332073 3.672916 2.373426 3.257084 3.583812 14 C 4.649142 4.630285 3.493377 2.401067 2.990979 15 H 5.175646 4.639292 3.085976 2.164898 2.079744 16 H 5.234726 5.355193 4.537353 2.802071 3.670701 11 12 13 14 15 11 C 0.000000 12 H 1.103290 0.000000 13 H 1.096517 1.841728 0.000000 14 C 1.325853 2.116060 2.155066 0.000000 15 H 2.125737 3.103723 2.547436 1.108413 0.000000 16 H 2.136298 2.504472 3.134560 1.096836 1.861046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490773 -1.217490 0.215484 2 6 0 -1.632450 0.100160 0.085058 3 6 0 -0.643575 1.018855 -0.464147 4 6 0 0.268671 1.651364 0.275868 5 1 0 -0.531976 -1.765409 0.194640 6 1 0 -2.365110 -1.815822 0.520228 7 1 0 -2.539165 0.609688 0.465555 8 1 0 -0.680895 1.128796 -1.562609 9 1 0 0.529417 1.302936 1.279350 10 1 0 0.859049 2.492555 -0.113458 11 6 0 1.208152 -1.149748 -0.374230 12 1 0 1.321639 -2.225956 -0.159410 13 1 0 0.411089 -0.925536 -1.093097 14 6 0 2.001875 -0.254058 0.196410 15 1 0 2.052681 0.790423 -0.171093 16 1 0 2.671874 -0.486171 1.033233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3691682 2.9599114 1.9446158 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3864632708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003779 0.002197 -0.004646 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114591811619 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003098259 0.007055812 -0.019861945 2 6 0.005775065 0.000216251 0.000842219 3 6 -0.001375907 0.000236184 -0.004170863 4 6 -0.007684533 -0.007118474 -0.002363472 5 1 -0.017526660 0.003709636 -0.006960230 6 1 0.002489963 0.002281739 0.001293424 7 1 -0.007163080 -0.001654886 0.005346618 8 1 -0.002962237 -0.005848453 -0.006369691 9 1 0.000161082 -0.004015824 -0.014348676 10 1 0.000586245 0.000868173 0.001383082 11 6 0.015825501 0.008318557 0.016063066 12 1 0.000528573 0.001098735 -0.002661134 13 1 0.003580167 -0.009447672 0.015235389 14 6 0.003907017 -0.002871146 0.009125330 15 1 0.006052708 0.007024584 0.003614902 16 1 0.000904353 0.000146785 0.003831979 ------------------------------------------------------------------- Cartesian Forces: Max 0.019861945 RMS 0.007271701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013905207 RMS 0.003468251 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.01095 0.01281 0.01439 0.01522 Eigenvalues --- 0.01678 0.01786 0.01897 0.02084 0.02178 Eigenvalues --- 0.02448 0.02684 0.02832 0.03068 0.03785 Eigenvalues --- 0.03868 0.04101 0.05220 0.06089 0.06514 Eigenvalues --- 0.06774 0.07138 0.07472 0.08119 0.09051 Eigenvalues --- 0.11777 0.12055 0.12550 0.24999 0.26446 Eigenvalues --- 0.29358 0.31889 0.34545 0.35539 0.36451 Eigenvalues --- 0.36637 0.36767 0.37164 0.45056 0.69402 Eigenvalues --- 0.71904 0.82839 Eigenvectors required to have negative eigenvalues: D27 D28 D7 D8 D13 1 0.39095 0.36051 -0.34112 -0.31756 0.25167 D11 D14 D12 D6 D5 1 0.24942 0.24355 0.24130 -0.17759 -0.17548 RFO step: Lambda0=2.108431685D-03 Lambda=-2.06081788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.07741918 RMS(Int)= 0.02252948 Iteration 2 RMS(Cart)= 0.02082203 RMS(Int)= 0.00372610 Iteration 3 RMS(Cart)= 0.00051098 RMS(Int)= 0.00369712 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00369711 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00369711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51645 0.00476 0.00000 0.00326 0.00340 2.51985 R2 2.08722 0.00106 0.00000 -0.00874 -0.00649 2.08073 R3 2.08328 -0.00068 0.00000 -0.00534 -0.00534 2.07793 R4 4.39730 0.01291 0.00000 0.07372 0.07179 4.46909 R5 2.75375 0.00078 0.00000 0.00181 -0.00003 2.75373 R6 2.09285 -0.00097 0.00000 -0.00228 -0.00228 2.09057 R7 2.52113 0.00225 0.00000 -0.00139 -0.00163 2.51949 R8 2.08735 -0.00039 0.00000 -0.00116 -0.00116 2.08620 R9 2.06695 0.00356 0.00000 0.00264 0.00183 2.06878 R10 2.07674 -0.00009 0.00000 -0.00090 -0.00090 2.07584 R11 3.83744 0.01391 0.00000 0.10583 0.10686 3.94430 R12 3.65001 0.01321 0.00000 0.05956 0.06543 3.71544 R13 3.40834 0.00718 0.00000 0.15459 0.15287 3.56120 R14 4.53736 0.01276 0.00000 0.06154 0.05810 4.59546 R15 2.08492 0.00048 0.00000 -0.00503 -0.00503 2.07989 R16 2.07212 0.00342 0.00000 0.00645 0.00696 2.07908 R17 2.50550 0.00454 0.00000 -0.00138 -0.00105 2.50444 R18 2.09460 0.00046 0.00000 -0.01309 -0.01058 2.08402 R19 2.07272 0.00009 0.00000 -0.00065 -0.00065 2.07207 A1 2.19121 0.00024 0.00000 -0.01099 -0.01869 2.17252 A2 2.07115 0.00097 0.00000 0.02129 0.01710 2.08825 A3 1.47839 0.00184 0.00000 0.00783 0.00556 1.48396 A4 2.00915 -0.00102 0.00000 -0.00818 0.00425 2.01340 A5 2.62960 -0.00235 0.00000 -0.09581 -0.09801 2.53159 A6 2.20004 0.00201 0.00000 0.02230 0.01232 2.21236 A7 2.10446 -0.00102 0.00000 -0.00544 -0.00055 2.10392 A8 1.97688 -0.00090 0.00000 -0.01516 -0.01050 1.96639 A9 2.15778 0.00187 0.00000 0.02440 0.01870 2.17649 A10 1.99832 -0.00079 0.00000 -0.01506 -0.01238 1.98594 A11 2.12648 -0.00109 0.00000 -0.00893 -0.00603 2.12045 A12 2.11866 0.00075 0.00000 0.01203 0.01106 2.12972 A13 2.13380 -0.00011 0.00000 -0.00343 -0.00321 2.13058 A14 1.85212 0.00161 0.00000 0.00931 0.00733 1.85945 A15 2.02727 -0.00056 0.00000 -0.00754 -0.00683 2.02044 A16 1.42775 -0.00236 0.00000 0.03362 0.03300 1.46076 A17 1.34343 0.00141 0.00000 -0.03393 -0.03108 1.31235 A18 2.25171 0.00254 0.00000 0.04505 0.02781 2.27952 A19 1.50973 0.00199 0.00000 0.00211 0.00173 1.51146 A20 1.29158 0.00201 0.00000 0.03669 0.03990 1.33149 A21 2.24966 -0.00129 0.00000 -0.10452 -0.10439 2.14527 A22 1.98436 -0.00012 0.00000 0.01269 0.01041 1.99477 A23 2.11017 0.00070 0.00000 0.01644 0.01717 2.12734 A24 2.18853 -0.00055 0.00000 -0.02885 -0.02745 2.16108 A25 1.77193 0.00146 0.00000 0.01684 0.01041 1.78234 A26 1.83907 0.00042 0.00000 -0.03146 -0.03423 1.80484 A27 1.12253 -0.00119 0.00000 0.04918 0.05069 1.17321 A28 1.73932 0.00038 0.00000 -0.00635 -0.00666 1.73266 A29 2.11921 -0.00032 0.00000 0.00658 0.00518 2.12439 A30 2.15446 0.00009 0.00000 -0.00487 -0.00386 2.15061 A31 2.00907 0.00024 0.00000 -0.00179 -0.00137 2.00769 A32 1.86112 0.00236 0.00000 -0.01712 -0.02129 1.83984 D1 0.31424 -0.00126 0.00000 -0.04942 -0.05516 0.25907 D2 -2.75834 -0.00301 0.00000 -0.08139 -0.08660 -2.84494 D3 -2.99948 0.00007 0.00000 -0.03443 -0.03387 -3.03334 D4 0.21114 -0.00168 0.00000 -0.06640 -0.06530 0.14583 D5 -0.18442 -0.00011 0.00000 -0.16249 -0.16489 -0.34931 D6 3.02619 -0.00186 0.00000 -0.19447 -0.19633 2.82986 D7 -0.23808 0.00079 0.00000 -0.26378 -0.26511 -0.50319 D8 3.07025 -0.00066 0.00000 -0.28089 -0.28684 2.78341 D9 1.95126 -0.00080 0.00000 0.10402 0.09952 2.05078 D10 -1.80231 0.00215 0.00000 -0.03354 -0.02296 -1.82527 D11 -1.59469 0.00376 0.00000 0.25684 0.25515 -1.33954 D12 1.51023 0.00344 0.00000 0.26928 0.26557 1.77580 D13 1.48223 0.00538 0.00000 0.28702 0.28475 1.76698 D14 -1.69604 0.00506 0.00000 0.29945 0.29518 -1.40087 D15 0.32601 -0.00288 0.00000 -0.04579 -0.05009 0.27592 D16 -2.90829 -0.00188 0.00000 -0.03205 -0.03565 -2.94394 D17 1.89931 -0.00452 0.00000 0.00397 -0.00196 1.89735 D18 -2.77629 -0.00255 0.00000 -0.05906 -0.06121 -2.83750 D19 0.27260 -0.00155 0.00000 -0.04532 -0.04677 0.22583 D20 -1.20299 -0.00419 0.00000 -0.00930 -0.01308 -1.21607 D21 1.44548 0.00176 0.00000 0.06098 0.05892 1.50440 D22 -1.60879 0.00080 0.00000 0.04790 0.04523 -1.56356 D23 -0.36841 0.00127 0.00000 0.03010 0.02997 -0.33843 D24 -1.15279 -0.00004 0.00000 -0.10902 -0.10883 -1.26161 D25 0.94873 0.00016 0.00000 -0.08805 -0.08834 0.86039 D26 3.03210 -0.00004 0.00000 -0.09774 -0.09852 2.93357 D27 -3.03931 -0.00183 0.00000 0.30730 0.30573 -2.73358 D28 1.20050 -0.00414 0.00000 0.26771 0.26646 1.46696 D29 -1.24702 0.00094 0.00000 -0.08882 -0.08713 -1.33415 D30 0.81051 0.00035 0.00000 -0.06619 -0.06627 0.74424 D31 2.78829 0.00047 0.00000 -0.06640 -0.06563 2.72267 D32 1.31375 0.00039 0.00000 -0.00519 -0.00568 1.30807 D33 -1.84502 0.00207 0.00000 0.01360 0.01289 -1.83213 D34 -0.53635 0.00384 0.00000 0.06841 0.07078 -0.46557 D35 -1.74018 0.00503 0.00000 0.02758 0.03015 -1.71003 D36 1.43509 0.00475 0.00000 0.03091 0.03217 1.46726 D37 -2.17742 0.00120 0.00000 0.07013 0.07083 -2.10660 D38 2.90193 0.00238 0.00000 0.02930 0.03020 2.93213 D39 -0.20599 0.00211 0.00000 0.03263 0.03222 -0.17377 D40 0.98250 -0.00059 0.00000 0.05016 0.05100 1.03350 D41 -0.22133 0.00060 0.00000 0.00933 0.01037 -0.21096 D42 2.95394 0.00032 0.00000 0.01266 0.01239 2.96633 D43 -0.41873 0.00033 0.00000 0.04194 0.04196 -0.37676 D44 1.20296 0.00030 0.00000 0.02835 0.02723 1.23019 D45 -1.96967 0.00055 0.00000 0.02521 0.02531 -1.94436 Item Value Threshold Converged? Maximum Force 0.013905 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.470945 0.001800 NO RMS Displacement 0.095607 0.001200 NO Predicted change in Energy=-8.537916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850428 1.614533 -0.052529 2 6 0 -0.929587 0.325361 -0.383964 3 6 0 -0.165482 -0.772309 0.194592 4 6 0 1.110054 -1.040106 -0.086246 5 1 0 -0.034515 2.056789 0.539974 6 1 0 -1.555664 2.333804 -0.493435 7 1 0 -1.602806 -0.005836 -1.196948 8 1 0 -0.732790 -1.371956 0.927620 9 1 0 1.760845 -0.311859 -0.580828 10 1 0 1.592534 -1.975595 0.227994 11 6 0 1.117863 1.264928 1.922227 12 1 0 1.150837 2.343034 2.141279 13 1 0 0.109680 0.826069 1.959801 14 6 0 2.212823 0.574439 1.638158 15 1 0 2.212229 -0.528034 1.610671 16 1 0 3.185574 1.042794 1.446607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333446 0.000000 3 C 2.495442 1.457211 0.000000 4 C 3.300262 2.472503 1.333258 0.000000 5 H 1.101074 2.157002 2.853110 3.360498 0.000000 6 H 1.099594 2.106608 3.471876 4.319157 1.859722 7 H 2.121641 1.106281 2.142373 3.108533 3.119432 8 H 3.145417 2.154035 1.103968 2.129348 3.520532 9 H 3.287678 2.771864 2.126975 1.094752 3.176477 10 H 4.351526 3.468428 2.130642 1.098488 4.359443 11 C 2.809992 3.223873 2.963449 3.057320 1.966124 12 H 3.057543 3.843958 3.902261 4.050822 2.012752 13 H 2.364943 2.612281 2.397183 2.944429 1.884508 14 C 3.650167 3.745097 3.090946 2.606995 2.907559 15 H 4.091051 3.818096 2.778212 2.087231 3.588253 16 H 4.343225 4.560729 4.011448 3.316006 3.495589 6 7 8 9 10 6 H 0.000000 7 H 2.443577 0.000000 8 H 4.053292 2.671516 0.000000 9 H 4.243395 3.433278 3.101199 0.000000 10 H 5.385400 4.015048 2.502197 1.857563 0.000000 11 C 3.758413 4.329680 3.371545 3.027370 3.687374 12 H 3.777161 4.923768 4.338452 3.851029 4.744081 13 H 3.326409 3.686425 2.570304 3.236668 3.612109 14 C 4.673387 4.788900 3.601382 2.431811 2.979260 15 H 5.178262 4.765491 3.138773 2.247920 2.095530 16 H 5.282973 5.569254 4.631840 2.824081 3.624013 11 12 13 14 15 11 C 0.000000 12 H 1.100629 0.000000 13 H 1.100201 1.848818 0.000000 14 C 1.325295 2.123411 2.142425 0.000000 15 H 2.123539 3.106627 2.525114 1.102816 0.000000 16 H 2.133304 2.512637 3.125934 1.096491 1.855214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397776 -1.288522 0.266962 2 6 0 -1.680787 -0.009507 0.017760 3 6 0 -0.751811 1.016339 -0.438430 4 6 0 0.142953 1.629177 0.337071 5 1 0 -0.379265 -1.690166 0.383929 6 1 0 -2.210660 -1.988282 0.509166 7 1 0 -2.701112 0.383630 0.185803 8 1 0 -0.828646 1.238752 -1.517028 9 1 0 0.425292 1.236893 1.319355 10 1 0 0.694943 2.517472 0.001043 11 6 0 1.327830 -1.094256 -0.388315 12 1 0 1.504523 -2.154526 -0.151688 13 1 0 0.501366 -0.919462 -1.093188 14 6 0 2.060346 -0.126614 0.144131 15 1 0 2.016759 0.908478 -0.233874 16 1 0 2.772268 -0.292489 0.961410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998593 2.8390909 1.8979118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7878603873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 -0.005715 -0.001146 -0.034502 Ang= -4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.104923970890 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001386932 -0.000295968 -0.018044239 2 6 0.003620629 0.001358165 0.000509852 3 6 -0.001406690 0.002396329 -0.002344815 4 6 -0.006272186 -0.004476359 -0.002610416 5 1 -0.011497133 0.004164316 -0.005064073 6 1 0.001101916 0.001943980 0.000673115 7 1 -0.005444015 -0.000638687 0.004524918 8 1 -0.002329203 -0.005130887 -0.005272808 9 1 -0.000040664 -0.002745366 -0.011594306 10 1 0.000442823 0.000215602 0.001088519 11 6 0.008939628 0.004621686 0.013380755 12 1 0.000393316 0.001243702 -0.002156628 13 1 0.003164627 -0.005929347 0.012626525 14 6 0.004597710 -0.000176415 0.008292923 15 1 0.004770336 0.003169865 0.002717591 16 1 0.001345839 0.000279385 0.003273086 ------------------------------------------------------------------- Cartesian Forces: Max 0.018044239 RMS 0.005572113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011212856 RMS 0.002771375 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.01140 0.01280 0.01487 0.01517 Eigenvalues --- 0.01684 0.01790 0.01909 0.02112 0.02211 Eigenvalues --- 0.02523 0.02726 0.02827 0.03132 0.03800 Eigenvalues --- 0.03957 0.04124 0.05300 0.06146 0.06707 Eigenvalues --- 0.06862 0.07314 0.07550 0.08332 0.09201 Eigenvalues --- 0.11967 0.12062 0.12854 0.25368 0.26789 Eigenvalues --- 0.29861 0.32191 0.34586 0.35588 0.36468 Eigenvalues --- 0.36648 0.36791 0.37216 0.45338 0.70251 Eigenvalues --- 0.72268 0.82941 Eigenvectors required to have negative eigenvalues: D27 D28 D8 D7 D14 1 0.38516 0.33852 -0.33279 -0.32611 0.25845 D13 D12 D11 D6 D5 1 0.25246 0.24590 0.23991 -0.17792 -0.16462 RFO step: Lambda0=1.807124463D-03 Lambda=-1.57283415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.05030559 RMS(Int)= 0.00337173 Iteration 2 RMS(Cart)= 0.00265748 RMS(Int)= 0.00135519 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00135509 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51985 0.00037 0.00000 -0.00333 -0.00289 2.51696 R2 2.08073 0.00181 0.00000 -0.00948 -0.00839 2.07234 R3 2.07793 0.00029 0.00000 0.00051 0.00051 2.07844 R4 4.46909 0.01091 0.00000 0.14930 0.14692 4.61601 R5 2.75373 -0.00037 0.00000 0.00139 0.00204 2.75577 R6 2.09057 0.00018 0.00000 0.00094 0.00094 2.09151 R7 2.51949 0.00213 0.00000 0.00613 0.00688 2.52637 R8 2.08620 0.00048 0.00000 0.00128 0.00128 2.08748 R9 2.06878 0.00290 0.00000 0.00998 0.01025 2.07903 R10 2.07584 0.00032 0.00000 0.00011 0.00011 2.07595 R11 3.94430 0.01121 0.00000 0.08464 0.08543 4.02973 R12 3.71544 0.01011 0.00000 0.14261 0.14256 3.85800 R13 3.56120 0.00507 0.00000 0.04399 0.04608 3.60728 R14 4.59546 0.01035 0.00000 0.14380 0.14259 4.73804 R15 2.07989 0.00080 0.00000 -0.00097 -0.00097 2.07892 R16 2.07908 0.00188 0.00000 -0.00551 -0.00612 2.07296 R17 2.50444 0.00445 0.00000 -0.00366 -0.00445 2.49999 R18 2.08402 0.00200 0.00000 -0.00875 -0.00786 2.07616 R19 2.07207 0.00074 0.00000 0.00129 0.00129 2.07336 A1 2.17252 0.00098 0.00000 0.01287 0.00893 2.18145 A2 2.08825 0.00001 0.00000 0.00839 0.00761 2.09586 A3 1.48396 0.00245 0.00000 -0.00783 -0.00820 1.47576 A4 2.01340 -0.00080 0.00000 -0.01740 -0.01299 2.00040 A5 2.53159 -0.00192 0.00000 0.04617 0.04453 2.57612 A6 2.21236 0.00091 0.00000 0.02122 0.01935 2.23170 A7 2.10392 -0.00092 0.00000 -0.01188 -0.01100 2.09292 A8 1.96639 0.00004 0.00000 -0.00882 -0.00796 1.95842 A9 2.17649 0.00086 0.00000 0.02808 0.02796 2.20445 A10 1.98594 -0.00012 0.00000 -0.01185 -0.01189 1.97405 A11 2.12045 -0.00073 0.00000 -0.01574 -0.01578 2.10468 A12 2.12972 0.00064 0.00000 0.02264 0.02283 2.15255 A13 2.13058 -0.00016 0.00000 -0.00935 -0.00936 2.12122 A14 1.85945 0.00198 0.00000 0.01074 0.00997 1.86942 A15 2.02044 -0.00040 0.00000 -0.01300 -0.01316 2.00728 A16 1.46076 -0.00191 0.00000 -0.01021 -0.01021 1.45054 A17 1.31235 0.00074 0.00000 -0.00172 -0.00066 1.31169 A18 2.27952 0.00223 0.00000 0.01587 0.00949 2.28901 A19 1.51146 0.00181 0.00000 -0.02218 -0.02232 1.48913 A20 1.33149 0.00158 0.00000 -0.03739 -0.03473 1.29676 A21 2.14527 -0.00111 0.00000 0.06639 0.06328 2.20855 A22 1.99477 -0.00020 0.00000 0.00543 0.00349 1.99826 A23 2.12734 0.00057 0.00000 0.00108 0.00136 2.12870 A24 2.16108 -0.00037 0.00000 -0.00654 -0.00499 2.15608 A25 1.78234 0.00146 0.00000 0.00636 0.00416 1.78651 A26 1.80484 -0.00036 0.00000 0.02773 0.02593 1.83077 A27 1.17321 -0.00101 0.00000 -0.03330 -0.03281 1.14040 A28 1.73266 0.00067 0.00000 0.01828 0.01872 1.75138 A29 2.12439 -0.00077 0.00000 0.01133 0.01053 2.13491 A30 2.15061 0.00050 0.00000 -0.00845 -0.00796 2.14265 A31 2.00769 0.00029 0.00000 -0.00339 -0.00319 2.00451 A32 1.83984 0.00151 0.00000 0.01228 0.01040 1.85024 D1 0.25907 -0.00132 0.00000 -0.02358 -0.02491 0.23416 D2 -2.84494 -0.00263 0.00000 -0.04169 -0.04304 -2.88798 D3 -3.03334 0.00017 0.00000 0.00701 0.00740 -3.02594 D4 0.14583 -0.00115 0.00000 -0.01110 -0.01072 0.13511 D5 -0.34931 0.00003 0.00000 0.07550 0.07516 -0.27416 D6 2.82986 -0.00128 0.00000 0.05739 0.05703 2.88689 D7 -0.50319 0.00070 0.00000 0.19173 0.19144 -0.31175 D8 2.78341 -0.00079 0.00000 0.16044 0.15920 2.94261 D9 2.05078 -0.00034 0.00000 -0.03929 -0.03983 2.01094 D10 -1.82527 0.00190 0.00000 0.03097 0.03390 -1.79137 D11 -1.33954 0.00272 0.00000 -0.09216 -0.09285 -1.43239 D12 1.77580 0.00314 0.00000 -0.07129 -0.07218 1.70362 D13 1.76698 0.00392 0.00000 -0.07537 -0.07599 1.69099 D14 -1.40087 0.00434 0.00000 -0.05451 -0.05532 -1.45619 D15 0.27592 -0.00188 0.00000 -0.02404 -0.02495 0.25097 D16 -2.94394 -0.00073 0.00000 -0.01992 -0.02039 -2.96433 D17 1.89735 -0.00275 0.00000 -0.02220 -0.02333 1.87401 D18 -2.83750 -0.00234 0.00000 -0.04656 -0.04716 -2.88466 D19 0.22583 -0.00119 0.00000 -0.04244 -0.04260 0.18322 D20 -1.21607 -0.00321 0.00000 -0.04472 -0.04554 -1.26162 D21 1.50440 0.00182 0.00000 -0.00832 -0.00763 1.49678 D22 -1.56356 0.00073 0.00000 -0.01222 -0.01194 -1.57550 D23 -0.33843 0.00063 0.00000 -0.01605 -0.01441 -0.35284 D24 -1.26161 -0.00021 0.00000 0.07532 0.07552 -1.18609 D25 0.86039 0.00002 0.00000 0.09667 0.09704 0.95743 D26 2.93357 0.00009 0.00000 0.08693 0.08685 3.02042 D27 -2.73358 -0.00151 0.00000 -0.21674 -0.21758 -2.95116 D28 1.46696 -0.00305 0.00000 -0.20096 -0.20200 1.26496 D29 -1.33415 0.00103 0.00000 0.07612 0.07738 -1.25678 D30 0.74424 0.00028 0.00000 0.07745 0.07804 0.82229 D31 2.72267 0.00033 0.00000 0.06682 0.06697 2.78963 D32 1.30807 0.00072 0.00000 -0.03518 -0.03585 1.27222 D33 -1.83213 0.00223 0.00000 -0.01884 -0.01916 -1.85129 D34 -0.46557 0.00279 0.00000 -0.00354 -0.00218 -0.46775 D35 -1.71003 0.00422 0.00000 0.01929 0.02116 -1.68887 D36 1.46726 0.00363 0.00000 0.03784 0.03880 1.50606 D37 -2.10660 0.00098 0.00000 0.00237 0.00260 -2.10400 D38 2.93213 0.00241 0.00000 0.02520 0.02594 2.95807 D39 -0.17377 0.00182 0.00000 0.04375 0.04358 -0.13019 D40 1.03350 -0.00065 0.00000 -0.01517 -0.01531 1.01819 D41 -0.21096 0.00078 0.00000 0.00766 0.00804 -0.20292 D42 2.96633 0.00019 0.00000 0.02621 0.02568 2.99201 D43 -0.37676 0.00024 0.00000 -0.02752 -0.02600 -0.40277 D44 1.23019 -0.00051 0.00000 -0.01770 -0.01790 1.21228 D45 -1.94436 0.00004 0.00000 -0.03495 -0.03437 -1.97873 Item Value Threshold Converged? Maximum Force 0.011213 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.245416 0.001800 NO RMS Displacement 0.050720 0.001200 NO Predicted change in Energy=-5.556656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906614 1.628750 -0.050790 2 6 0 -0.920087 0.345601 -0.407644 3 6 0 -0.165190 -0.754961 0.180151 4 6 0 1.104491 -1.076223 -0.088172 5 1 0 -0.164384 2.089272 0.612250 6 1 0 -1.610517 2.336753 -0.512253 7 1 0 -1.548189 0.015465 -1.257032 8 1 0 -0.750008 -1.339084 0.912975 9 1 0 1.798323 -0.406980 -0.618361 10 1 0 1.548240 -2.014386 0.272018 11 6 0 1.149453 1.262100 1.937999 12 1 0 1.169930 2.344334 2.134478 13 1 0 0.151979 0.808855 1.992219 14 6 0 2.245503 0.583297 1.641233 15 1 0 2.265980 -0.514718 1.609756 16 1 0 3.212258 1.067980 1.456146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331916 0.000000 3 C 2.507014 1.458289 0.000000 4 C 3.370879 2.494506 1.336899 0.000000 5 H 1.096635 2.156771 2.876868 3.481522 0.000000 6 H 1.099862 2.110054 3.482397 4.381726 1.848528 7 H 2.114079 1.106780 2.138162 3.097536 3.116057 8 H 3.124325 2.147353 1.104646 2.123808 3.490991 9 H 3.432641 2.828521 2.148045 1.100177 3.405569 10 H 4.404878 3.481969 2.128481 1.098544 4.459691 11 C 2.883942 3.259602 2.981082 3.094373 2.041566 12 H 3.098305 3.850388 3.899688 4.079788 2.040252 13 H 2.442689 2.668945 2.414478 2.964595 1.908892 14 C 3.727164 3.778274 3.120438 2.654572 3.022304 15 H 4.173394 3.867954 2.830561 2.132440 3.698980 16 H 4.421587 4.590405 4.044556 3.380119 3.627245 6 7 8 9 10 6 H 0.000000 7 H 2.438640 0.000000 8 H 4.035286 2.679707 0.000000 9 H 4.377159 3.433002 3.115734 0.000000 10 H 5.433713 4.005765 2.479677 1.854473 0.000000 11 C 3.843962 4.363438 3.380057 3.121192 3.697280 12 H 3.838766 4.930938 4.329642 3.942427 4.755031 13 H 3.422462 3.752022 2.567487 3.317202 3.588777 14 C 4.751947 4.807751 3.633042 2.507265 3.018092 15 H 5.259376 4.800776 3.203321 2.279213 2.133939 16 H 5.361300 5.579514 4.667820 2.911751 3.697579 11 12 13 14 15 11 C 0.000000 12 H 1.100115 0.000000 13 H 1.096962 1.847745 0.000000 14 C 1.322940 2.121651 2.134692 0.000000 15 H 2.124020 3.106580 2.523316 1.098657 0.000000 16 H 2.127212 2.502063 3.117664 1.097174 1.850398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466326 -1.286152 0.245317 2 6 0 -1.685741 0.011697 0.041739 3 6 0 -0.740580 1.015672 -0.432931 4 6 0 0.164862 1.663115 0.307535 5 1 0 -0.477332 -1.758567 0.281678 6 1 0 -2.302211 -1.952783 0.503378 7 1 0 -2.681971 0.443418 0.256462 8 1 0 -0.825902 1.213382 -1.516386 9 1 0 0.453919 1.347895 1.321178 10 1 0 0.726219 2.519511 -0.090290 11 6 0 1.344272 -1.114397 -0.377712 12 1 0 1.478998 -2.175459 -0.120322 13 1 0 0.540437 -0.919770 -1.098335 14 6 0 2.086532 -0.162619 0.163895 15 1 0 2.077216 0.871768 -0.206245 16 1 0 2.792521 -0.353303 0.981825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271785 2.7670062 1.8465147 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0923075677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.003211 0.001696 0.007641 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.992836228334E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091240 -0.000258097 -0.013685498 2 6 0.004965746 -0.001341676 -0.001075628 3 6 0.003615857 0.002448965 -0.002907110 4 6 -0.009175787 0.001031652 -0.002685666 5 1 -0.008822846 0.003302398 -0.002219687 6 1 0.000824002 0.001154620 -0.000140118 7 1 -0.004958109 -0.001057843 0.003265021 8 1 -0.002189393 -0.004389527 -0.003988320 9 1 -0.003910345 -0.003940695 -0.007474568 10 1 0.000270337 0.000052783 0.000939880 11 6 0.006545378 0.006094650 0.010103292 12 1 0.000262922 0.001164463 -0.001646386 13 1 0.000772560 -0.005583606 0.010370252 14 6 0.007931299 0.000630444 0.007549666 15 1 0.003548529 0.000628511 0.001323944 16 1 0.001411087 0.000062957 0.002270925 ------------------------------------------------------------------- Cartesian Forces: Max 0.013685498 RMS 0.004707163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009700751 RMS 0.002493795 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00153 0.01152 0.01320 0.01436 0.01554 Eigenvalues --- 0.01663 0.01779 0.01899 0.02103 0.02232 Eigenvalues --- 0.02476 0.02691 0.02747 0.03098 0.03725 Eigenvalues --- 0.03900 0.04186 0.05249 0.06033 0.06469 Eigenvalues --- 0.06809 0.07229 0.07507 0.08201 0.09107 Eigenvalues --- 0.11898 0.12066 0.12739 0.25047 0.26403 Eigenvalues --- 0.29445 0.31909 0.34553 0.35563 0.36455 Eigenvalues --- 0.36637 0.36759 0.37163 0.45270 0.70008 Eigenvalues --- 0.72031 0.82903 Eigenvectors required to have negative eigenvalues: D27 D8 D28 D7 D11 1 0.38944 -0.35967 0.35327 -0.35022 0.27118 D12 D13 D14 D5 D6 1 0.26391 0.23621 0.22894 -0.20326 -0.16584 RFO step: Lambda0=1.292653724D-03 Lambda=-1.30317725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.06683295 RMS(Int)= 0.00431261 Iteration 2 RMS(Cart)= 0.00381657 RMS(Int)= 0.00118036 Iteration 3 RMS(Cart)= 0.00001639 RMS(Int)= 0.00118023 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51696 0.00069 0.00000 -0.00476 -0.00493 2.51203 R2 2.07234 0.00284 0.00000 -0.00223 -0.00165 2.07069 R3 2.07844 0.00027 0.00000 -0.00106 -0.00106 2.07737 R4 4.61601 0.00884 0.00000 0.13136 0.13125 4.74726 R5 2.75577 -0.00301 0.00000 -0.00497 -0.00596 2.74981 R6 2.09151 0.00062 0.00000 0.00129 0.00129 2.09280 R7 2.52637 -0.00490 0.00000 -0.00354 -0.00393 2.52244 R8 2.08748 0.00083 0.00000 0.00179 0.00179 2.08927 R9 2.07903 -0.00080 0.00000 0.00122 0.00096 2.08000 R10 2.07595 0.00037 0.00000 0.00124 0.00124 2.07718 R11 4.02973 0.00970 0.00000 0.12605 0.12634 4.15607 R12 3.85800 0.00680 0.00000 0.09842 0.10078 3.95878 R13 3.60728 0.00455 0.00000 0.12406 0.12279 3.73007 R14 4.73804 0.00834 0.00000 0.11085 0.10972 4.84776 R15 2.07892 0.00086 0.00000 -0.00255 -0.00255 2.07636 R16 2.07296 0.00347 0.00000 0.00157 0.00203 2.07499 R17 2.49999 0.00602 0.00000 0.00331 0.00376 2.50375 R18 2.07616 0.00296 0.00000 -0.00208 -0.00132 2.07484 R19 2.07336 0.00089 0.00000 0.00101 0.00101 2.07437 A1 2.18145 0.00122 0.00000 -0.01227 -0.01424 2.16721 A2 2.09586 -0.00060 0.00000 0.01465 0.01289 2.10875 A3 1.47576 0.00232 0.00000 0.00985 0.00908 1.48484 A4 2.00040 -0.00055 0.00000 0.00189 0.00493 2.00533 A5 2.57612 -0.00149 0.00000 -0.06993 -0.07012 2.50600 A6 2.23170 0.00051 0.00000 -0.00024 -0.00365 2.22806 A7 2.09292 -0.00045 0.00000 0.00084 0.00231 2.09523 A8 1.95842 -0.00005 0.00000 -0.00011 0.00140 1.95982 A9 2.20445 -0.00051 0.00000 0.00590 0.00383 2.20828 A10 1.97405 0.00052 0.00000 -0.00211 -0.00135 1.97270 A11 2.10468 0.00000 0.00000 -0.00360 -0.00294 2.10173 A12 2.15255 0.00035 0.00000 0.01882 0.01856 2.17111 A13 2.12122 -0.00028 0.00000 -0.00594 -0.00600 2.11522 A14 1.86942 0.00307 0.00000 0.01731 0.01657 1.88599 A15 2.00728 0.00003 0.00000 -0.01183 -0.01162 1.99566 A16 1.45054 -0.00154 0.00000 0.01550 0.01503 1.46557 A17 1.31169 -0.00016 0.00000 -0.02378 -0.02285 1.28884 A18 2.28901 0.00149 0.00000 0.04393 0.03917 2.32819 A19 1.48913 0.00259 0.00000 0.00143 0.00158 1.49071 A20 1.29676 0.00154 0.00000 0.02307 0.02360 1.32035 A21 2.20855 -0.00240 0.00000 -0.06377 -0.06239 2.14616 A22 1.99826 -0.00001 0.00000 0.00576 0.00536 2.00362 A23 2.12870 0.00072 0.00000 0.01328 0.01329 2.14199 A24 2.15608 -0.00073 0.00000 -0.01941 -0.01925 2.13683 A25 1.78651 0.00024 0.00000 0.01055 0.00855 1.79506 A26 1.83077 -0.00190 0.00000 -0.03184 -0.03191 1.79886 A27 1.14040 -0.00112 0.00000 0.01995 0.02020 1.16060 A28 1.75138 0.00138 0.00000 0.01637 0.01611 1.76749 A29 2.13491 -0.00116 0.00000 0.00245 0.00272 2.13763 A30 2.14265 0.00095 0.00000 -0.00109 -0.00115 2.14150 A31 2.00451 0.00028 0.00000 -0.00138 -0.00157 2.00294 A32 1.85024 0.00101 0.00000 -0.00634 -0.00729 1.84295 D1 0.23416 -0.00067 0.00000 -0.06083 -0.06309 0.17107 D2 -2.88798 -0.00202 0.00000 -0.09466 -0.09691 -2.98489 D3 -3.02594 0.00001 0.00000 -0.01452 -0.01415 -3.04008 D4 0.13511 -0.00134 0.00000 -0.04835 -0.04797 0.08714 D5 -0.27416 -0.00011 0.00000 -0.09927 -0.09969 -0.37384 D6 2.88689 -0.00146 0.00000 -0.13310 -0.13351 2.75338 D7 -0.31175 0.00064 0.00000 -0.12752 -0.12782 -0.43957 D8 2.94261 0.00000 0.00000 -0.17243 -0.17474 2.76787 D9 2.01094 -0.00035 0.00000 0.07180 0.06998 2.08093 D10 -1.79137 0.00096 0.00000 0.00370 0.00719 -1.78418 D11 -1.43239 0.00139 0.00000 0.16120 0.16031 -1.27209 D12 1.70362 0.00257 0.00000 0.20054 0.19907 1.90269 D13 1.69099 0.00265 0.00000 0.19288 0.19196 1.88294 D14 -1.45619 0.00382 0.00000 0.23221 0.23072 -1.22546 D15 0.25097 -0.00119 0.00000 -0.03267 -0.03431 0.21667 D16 -2.96433 0.00061 0.00000 -0.01505 -0.01633 -2.98066 D17 1.87401 -0.00092 0.00000 0.00475 0.00291 1.87693 D18 -2.88466 -0.00245 0.00000 -0.07470 -0.07568 -2.96034 D19 0.18322 -0.00065 0.00000 -0.05708 -0.05771 0.12551 D20 -1.26162 -0.00217 0.00000 -0.03729 -0.03847 -1.30008 D21 1.49678 0.00318 0.00000 0.04884 0.04802 1.54479 D22 -1.57550 0.00151 0.00000 0.03215 0.03103 -1.54447 D23 -0.35284 0.00049 0.00000 0.01686 0.01640 -0.33644 D24 -1.18609 -0.00079 0.00000 -0.05792 -0.05840 -1.24449 D25 0.95743 -0.00070 0.00000 -0.03279 -0.03306 0.92437 D26 3.02042 -0.00005 0.00000 -0.04449 -0.04488 2.97555 D27 -2.95116 -0.00114 0.00000 0.16492 0.16474 -2.78642 D28 1.26496 -0.00291 0.00000 0.13763 0.13830 1.40327 D29 -1.25678 0.00060 0.00000 -0.03806 -0.03817 -1.29495 D30 0.82229 -0.00002 0.00000 -0.02238 -0.02264 0.79964 D31 2.78963 -0.00030 0.00000 -0.03068 -0.03045 2.75919 D32 1.27222 0.00140 0.00000 -0.01123 -0.01102 1.26120 D33 -1.85129 0.00328 0.00000 0.01139 0.01135 -1.83994 D34 -0.46775 0.00168 0.00000 0.05258 0.05299 -0.41476 D35 -1.68887 0.00415 0.00000 0.04718 0.04763 -1.64124 D36 1.50606 0.00250 0.00000 0.04762 0.04778 1.55384 D37 -2.10400 0.00055 0.00000 0.05250 0.05273 -2.05127 D38 2.95807 0.00303 0.00000 0.04709 0.04736 3.00543 D39 -0.13019 0.00137 0.00000 0.04754 0.04752 -0.08267 D40 1.01819 -0.00147 0.00000 0.02812 0.02847 1.04667 D41 -0.20292 0.00101 0.00000 0.02272 0.02311 -0.17981 D42 2.99201 -0.00065 0.00000 0.02316 0.02326 3.01527 D43 -0.40277 0.00098 0.00000 0.02266 0.02224 -0.38053 D44 1.21228 -0.00159 0.00000 -0.00628 -0.00657 1.20572 D45 -1.97873 -0.00003 0.00000 -0.00669 -0.00671 -1.98545 Item Value Threshold Converged? Maximum Force 0.009701 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.316288 0.001800 NO RMS Displacement 0.067976 0.001200 NO Predicted change in Energy=-6.509917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883477 1.616134 -0.111819 2 6 0 -0.970095 0.323466 -0.409421 3 6 0 -0.186781 -0.770714 0.144300 4 6 0 1.095166 -1.039579 -0.112725 5 1 0 -0.086043 2.055189 0.498116 6 1 0 -1.597668 2.339542 -0.530235 7 1 0 -1.715561 -0.026348 -1.149950 8 1 0 -0.773188 -1.427072 0.813369 9 1 0 1.782865 -0.353172 -0.629861 10 1 0 1.561948 -1.972220 0.234452 11 6 0 1.179866 1.288359 1.980692 12 1 0 1.196396 2.374830 2.143755 13 1 0 0.182357 0.831366 2.023362 14 6 0 2.270857 0.588593 1.705912 15 1 0 2.273234 -0.508673 1.666941 16 1 0 3.251291 1.056354 1.548085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329308 0.000000 3 C 2.499606 1.455135 0.000000 4 C 3.311773 2.492233 1.334818 0.000000 5 H 1.095761 2.145701 2.849747 3.368378 0.000000 6 H 1.099299 2.114948 3.481277 4.340982 1.850236 7 H 2.113724 1.107462 2.136898 3.162698 3.115164 8 H 3.182647 2.144382 1.105592 2.120979 3.563383 9 H 3.354983 2.843452 2.157121 1.100687 3.250438 10 H 4.356179 3.477929 2.123628 1.099199 4.359520 11 C 2.956929 3.356486 3.078936 3.131911 2.094895 12 H 3.160555 3.926893 3.975607 4.093915 2.110675 13 H 2.512143 2.739442 2.496758 2.982705 1.973868 14 C 3.782831 3.879265 3.213461 2.709360 3.027318 15 H 4.200431 3.939914 2.904957 2.199299 3.675014 16 H 4.490540 4.710526 4.138735 3.435127 3.638393 6 7 8 9 10 6 H 0.000000 7 H 2.448547 0.000000 8 H 4.083188 2.589346 0.000000 9 H 4.323035 3.551942 3.125633 0.000000 10 H 5.399927 4.055250 2.466818 1.848556 0.000000 11 C 3.889015 4.462384 3.542688 3.142168 3.718430 12 H 3.867592 5.009356 4.483710 3.934321 4.761923 13 H 3.458893 3.795744 2.734537 3.317280 3.600496 14 C 4.799131 4.942229 3.758424 2.565325 3.037352 15 H 5.284297 4.906933 3.294349 2.353707 2.167930 16 H 5.429401 5.755107 4.785776 2.981021 3.708338 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.098039 1.850690 0.000000 14 C 1.324929 2.129980 2.126393 0.000000 15 H 2.126786 3.114727 2.508886 1.097961 0.000000 16 H 2.128797 2.513125 3.113658 1.097707 1.849333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410241 -1.331075 0.283066 2 6 0 -1.726110 -0.071350 -0.000450 3 6 0 -0.831459 0.996476 -0.420887 4 6 0 0.053403 1.639079 0.344501 5 1 0 -0.383519 -1.700620 0.382906 6 1 0 -2.192174 -2.072707 0.499909 7 1 0 -2.780096 0.263179 0.060176 8 1 0 -0.964908 1.280184 -1.481092 9 1 0 0.358477 1.312485 1.350373 10 1 0 0.580239 2.531786 -0.021227 11 6 0 1.456962 -1.063115 -0.388327 12 1 0 1.626536 -2.112886 -0.111731 13 1 0 0.639862 -0.901578 -1.103828 14 6 0 2.150763 -0.063285 0.135522 15 1 0 2.067168 0.968195 -0.231328 16 1 0 2.888503 -0.208424 0.935294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711625 2.6306146 1.7955901 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.4150491094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.003224 -0.000219 -0.026689 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.921153191604E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001157047 0.001908247 -0.009034541 2 6 0.000644551 -0.003403090 -0.001398281 3 6 0.002374911 0.000355479 -0.003697222 4 6 -0.004634183 0.000115213 -0.001689343 5 1 -0.005000371 0.003432258 -0.002290735 6 1 0.000841191 0.000755863 -0.000448562 7 1 -0.002737065 -0.000305241 0.002465873 8 1 -0.001036249 -0.002708000 -0.002788073 9 1 -0.004703715 -0.002509618 -0.005084524 10 1 0.000259153 0.000003693 0.000905410 11 6 0.005478675 0.002427649 0.005886632 12 1 0.000615402 0.000782568 -0.000735251 13 1 -0.000149164 -0.003452824 0.008262951 14 6 0.005906322 0.002585623 0.007385806 15 1 0.002383865 0.000061539 0.000617907 16 1 0.000913724 -0.000049360 0.001641952 ------------------------------------------------------------------- Cartesian Forces: Max 0.009034541 RMS 0.003325688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007220496 RMS 0.001894948 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00039 0.01066 0.01204 0.01427 0.01607 Eigenvalues --- 0.01662 0.01789 0.01903 0.02112 0.02248 Eigenvalues --- 0.02483 0.02720 0.02738 0.03122 0.03697 Eigenvalues --- 0.03936 0.04189 0.05287 0.06005 0.06494 Eigenvalues --- 0.06848 0.07330 0.07568 0.08304 0.09158 Eigenvalues --- 0.11975 0.12062 0.12973 0.25139 0.26427 Eigenvalues --- 0.29567 0.32065 0.34567 0.35594 0.36460 Eigenvalues --- 0.36640 0.36762 0.37186 0.45407 0.70497 Eigenvalues --- 0.72188 0.82945 Eigenvectors required to have negative eigenvalues: D27 D28 D8 D7 D11 1 0.40359 0.36261 -0.36059 -0.35132 0.29413 D12 D13 D5 D14 D6 1 0.25696 0.24253 -0.20699 0.20535 -0.15187 RFO step: Lambda0=8.157272391D-04 Lambda=-9.99448626D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04622135 RMS(Int)= 0.00222615 Iteration 2 RMS(Cart)= 0.00186133 RMS(Int)= 0.00130009 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00130008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51203 0.00364 0.00000 0.00151 0.00182 2.51385 R2 2.07069 0.00271 0.00000 0.00089 0.00214 2.07283 R3 2.07737 0.00012 0.00000 0.00179 0.00179 2.07916 R4 4.74726 0.00685 0.00000 0.14498 0.14258 4.88985 R5 2.74981 -0.00101 0.00000 -0.00984 -0.00958 2.74023 R6 2.09280 0.00029 0.00000 0.00211 0.00211 2.09491 R7 2.52244 -0.00293 0.00000 -0.01378 -0.01431 2.50813 R8 2.08927 0.00047 0.00000 0.00049 0.00049 2.08976 R9 2.08000 -0.00133 0.00000 -0.01541 -0.01648 2.06351 R10 2.07718 0.00039 0.00000 0.00013 0.00013 2.07731 R11 4.15607 0.00722 0.00000 0.08019 0.08069 4.23676 R12 3.95878 0.00523 0.00000 0.12140 0.12248 4.08126 R13 3.73007 0.00323 0.00000 0.04351 0.04463 3.77470 R14 4.84776 0.00642 0.00000 0.16839 0.16802 5.01578 R15 2.07636 0.00067 0.00000 -0.00005 -0.00005 2.07631 R16 2.07499 0.00313 0.00000 0.01199 0.01216 2.08715 R17 2.50375 0.00285 0.00000 0.00777 0.00812 2.51188 R18 2.07484 0.00268 0.00000 0.00306 0.00356 2.07841 R19 2.07437 0.00056 0.00000 -0.00010 -0.00010 2.07427 A1 2.16721 0.00104 0.00000 0.02625 0.02217 2.18937 A2 2.10875 -0.00058 0.00000 -0.01434 -0.01521 2.09353 A3 1.48484 0.00214 0.00000 0.01202 0.01170 1.49654 A4 2.00533 -0.00046 0.00000 -0.01082 -0.00596 1.99938 A5 2.50600 -0.00107 0.00000 0.04951 0.04806 2.55406 A6 2.22806 -0.00047 0.00000 0.00185 -0.00109 2.22697 A7 2.09523 0.00000 0.00000 -0.00385 -0.00277 2.09247 A8 1.95982 0.00047 0.00000 0.00151 0.00255 1.96237 A9 2.20828 -0.00036 0.00000 -0.03188 -0.03261 2.17567 A10 1.97270 0.00050 0.00000 0.01581 0.01597 1.98867 A11 2.10173 -0.00014 0.00000 0.01512 0.01525 2.11698 A12 2.17111 -0.00031 0.00000 -0.02626 -0.02720 2.14391 A13 2.11522 0.00003 0.00000 0.01322 0.01384 2.12905 A14 1.88599 0.00263 0.00000 0.02984 0.02930 1.91529 A15 1.99566 0.00034 0.00000 0.01359 0.01384 2.00950 A16 1.46557 -0.00134 0.00000 0.00716 0.00779 1.47336 A17 1.28884 -0.00020 0.00000 -0.02270 -0.02228 1.26657 A18 2.32819 0.00127 0.00000 0.02134 0.01544 2.34363 A19 1.49071 0.00243 0.00000 -0.00957 -0.01005 1.48067 A20 1.32035 0.00126 0.00000 -0.01721 -0.01516 1.30519 A21 2.14616 -0.00147 0.00000 0.03371 0.03143 2.17759 A22 2.00362 -0.00008 0.00000 -0.00275 -0.00393 1.99969 A23 2.14199 -0.00009 0.00000 -0.00723 -0.00755 2.13444 A24 2.13683 0.00013 0.00000 0.00925 0.01059 2.14743 A25 1.79506 0.00033 0.00000 -0.00084 -0.00202 1.79304 A26 1.79886 -0.00138 0.00000 -0.02808 -0.02867 1.77018 A27 1.16060 -0.00125 0.00000 -0.03528 -0.03457 1.12603 A28 1.76749 0.00137 0.00000 0.04333 0.04260 1.81008 A29 2.13763 -0.00047 0.00000 -0.00835 -0.01009 2.12754 A30 2.14150 0.00033 0.00000 0.00731 0.00816 2.14965 A31 2.00294 0.00020 0.00000 0.00192 0.00263 2.00557 A32 1.84295 0.00116 0.00000 0.03349 0.03251 1.87547 D1 0.17107 -0.00057 0.00000 -0.00878 -0.00908 0.16199 D2 -2.98489 -0.00088 0.00000 -0.05507 -0.05568 -3.04056 D3 -3.04008 -0.00061 0.00000 0.01078 0.01232 -3.02777 D4 0.08714 -0.00092 0.00000 -0.03551 -0.03428 0.05287 D5 -0.37384 -0.00036 0.00000 0.08560 0.08593 -0.28792 D6 2.75338 -0.00067 0.00000 0.03931 0.03933 2.79272 D7 -0.43957 0.00015 0.00000 0.18614 0.18754 -0.25203 D8 2.76787 0.00019 0.00000 0.16785 0.16756 2.93544 D9 2.08093 -0.00066 0.00000 -0.02480 -0.02547 2.05545 D10 -1.78418 0.00075 0.00000 0.03675 0.04044 -1.74374 D11 -1.27209 0.00179 0.00000 -0.09669 -0.09630 -1.36838 D12 1.90269 0.00210 0.00000 -0.06399 -0.06442 1.83827 D13 1.88294 0.00209 0.00000 -0.05335 -0.05256 1.83038 D14 -1.22546 0.00239 0.00000 -0.02065 -0.02068 -1.24615 D15 0.21667 -0.00112 0.00000 -0.02228 -0.02274 0.19392 D16 -2.98066 0.00018 0.00000 -0.00906 -0.00997 -2.99063 D17 1.87693 -0.00107 0.00000 -0.00199 -0.00344 1.87348 D18 -2.96034 -0.00144 0.00000 -0.05725 -0.05692 -3.01727 D19 0.12551 -0.00014 0.00000 -0.04404 -0.04415 0.08137 D20 -1.30008 -0.00139 0.00000 -0.03696 -0.03762 -1.33770 D21 1.54479 0.00270 0.00000 0.04490 0.04372 1.58851 D22 -1.54447 0.00148 0.00000 0.03240 0.03164 -1.51283 D23 -0.33644 0.00045 0.00000 0.00654 0.00641 -0.33003 D24 -1.24449 -0.00046 0.00000 0.05325 0.05409 -1.19039 D25 0.92437 -0.00097 0.00000 0.03065 0.03096 0.95533 D26 2.97555 -0.00004 0.00000 0.04867 0.04898 3.02452 D27 -2.78642 -0.00103 0.00000 -0.19068 -0.19042 -2.97684 D28 1.40327 -0.00157 0.00000 -0.17435 -0.17429 1.22898 D29 -1.29495 -0.00043 0.00000 0.01501 0.01540 -1.27955 D30 0.79964 -0.00045 0.00000 0.01565 0.01624 0.81589 D31 2.75919 -0.00081 0.00000 -0.00040 0.00007 2.75926 D32 1.26120 0.00122 0.00000 -0.00810 -0.00805 1.25315 D33 -1.83994 0.00237 0.00000 0.01171 0.01162 -1.82832 D34 -0.41476 0.00058 0.00000 -0.01583 -0.01404 -0.42880 D35 -1.64124 0.00288 0.00000 0.04280 0.04364 -1.59761 D36 1.55384 0.00143 0.00000 0.02192 0.02261 1.57646 D37 -2.05127 -0.00009 0.00000 -0.01030 -0.00909 -2.06036 D38 3.00543 0.00222 0.00000 0.04833 0.04859 3.05401 D39 -0.08267 0.00077 0.00000 0.02745 0.02756 -0.05511 D40 1.04667 -0.00133 0.00000 -0.03153 -0.03013 1.01654 D41 -0.17981 0.00098 0.00000 0.02710 0.02755 -0.15227 D42 3.01527 -0.00047 0.00000 0.00622 0.00652 3.02180 D43 -0.38053 0.00092 0.00000 0.00117 0.00114 -0.37939 D44 1.20572 -0.00140 0.00000 -0.05287 -0.05253 1.15319 D45 -1.98545 -0.00006 0.00000 -0.03333 -0.03293 -2.01837 Item Value Threshold Converged? Maximum Force 0.007220 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.170873 0.001800 NO RMS Displacement 0.046397 0.001200 NO Predicted change in Energy=-3.947556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902557 1.609490 -0.122200 2 6 0 -0.954167 0.320661 -0.447600 3 6 0 -0.213098 -0.773050 0.150150 4 6 0 1.057838 -1.054260 -0.109119 5 1 0 -0.176465 2.063946 0.562957 6 1 0 -1.600244 2.321828 -0.587329 7 1 0 -1.666184 -0.025061 -1.223780 8 1 0 -0.820251 -1.417155 0.813026 9 1 0 1.711913 -0.379767 -0.665565 10 1 0 1.537911 -1.972131 0.258890 11 6 0 1.217380 1.284397 2.016863 12 1 0 1.217514 2.372188 2.171565 13 1 0 0.219847 0.813162 2.069083 14 6 0 2.323269 0.609093 1.720514 15 1 0 2.331964 -0.488237 1.646664 16 1 0 3.296495 1.090953 1.560854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330274 0.000000 3 C 2.495200 1.450066 0.000000 4 C 3.307398 2.460313 1.327245 0.000000 5 H 1.096895 2.159881 2.867106 3.420292 0.000000 6 H 1.100245 2.107513 3.470781 4.323431 1.848461 7 H 2.113850 1.108580 2.135095 3.118015 3.126602 8 H 3.168912 2.151073 1.105853 2.123503 3.548952 9 H 3.329841 2.765157 2.127377 1.091964 3.323699 10 H 4.350761 3.459260 2.125007 1.099267 4.395619 11 C 3.029093 3.423154 3.124736 3.164580 2.159709 12 H 3.215240 3.973032 4.003160 4.119170 2.150770 13 H 2.587595 2.820383 2.527017 2.988989 1.997483 14 C 3.847381 3.940241 3.287784 2.777699 3.115318 15 H 4.241635 3.979814 2.966145 2.241998 3.739021 16 H 4.553415 4.763965 4.216852 3.521694 3.742188 6 7 8 9 10 6 H 0.000000 7 H 2.432552 0.000000 8 H 4.068093 2.608085 0.000000 9 H 4.274941 3.442232 3.110347 0.000000 10 H 5.385369 4.031826 2.485155 1.849464 0.000000 11 C 3.974555 4.531158 3.591595 3.195219 3.714591 12 H 3.943830 5.058744 4.511900 3.983340 4.757530 13 H 3.556027 3.886217 2.762934 3.335812 3.573787 14 C 4.863493 4.998676 3.848498 2.654237 3.068526 15 H 5.324421 4.943599 3.390325 2.396379 2.181371 16 H 5.487057 5.798954 4.878264 3.103363 3.764334 11 12 13 14 15 11 C 0.000000 12 H 1.098736 0.000000 13 H 1.104473 1.853753 0.000000 14 C 1.329229 2.129471 2.141851 0.000000 15 H 2.126400 3.114410 2.516568 1.099846 0.000000 16 H 2.137307 2.517279 3.130691 1.097656 1.852437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402198 -1.364971 0.267619 2 6 0 -1.736046 -0.099569 0.029017 3 6 0 -0.875255 0.969235 -0.439372 4 6 0 -0.021093 1.639738 0.323787 5 1 0 -0.379541 -1.761442 0.280328 6 1 0 -2.180900 -2.100473 0.519015 7 1 0 -2.791749 0.222299 0.133136 8 1 0 -1.030919 1.238393 -1.500613 9 1 0 0.236974 1.328525 1.338151 10 1 0 0.508697 2.531560 -0.040033 11 6 0 1.533170 -1.021144 -0.396310 12 1 0 1.709906 -2.071047 -0.124852 13 1 0 0.719581 -0.866363 -1.127046 14 6 0 2.200945 -0.019716 0.167665 15 1 0 2.077727 1.021304 -0.165137 16 1 0 2.933088 -0.164194 0.972613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796683 2.5347996 1.7545188 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8714443066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000177 0.002352 -0.013271 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.885382298449E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002167197 0.001966512 -0.008224295 2 6 -0.006254142 0.001937820 0.001173163 3 6 -0.004939119 -0.002116952 -0.001739183 4 6 0.003510094 -0.005947879 0.000157360 5 1 -0.004601465 0.000649898 -0.002342697 6 1 0.001420925 0.001391028 -0.000327023 7 1 -0.001108475 0.000241223 0.001253369 8 1 -0.000446636 -0.001113130 -0.001763121 9 1 0.001638321 0.000532701 -0.006494041 10 1 0.000183208 0.000288512 0.000638969 11 6 0.006848834 -0.000325445 0.001755177 12 1 0.000324869 0.000487423 0.000249124 13 1 0.004683003 -0.001944806 0.006469004 14 6 -0.001835134 0.002570925 0.006770522 15 1 0.002645174 0.001227940 0.000578679 16 1 0.000097739 0.000154231 0.001844994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008224295 RMS 0.003130633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008567669 RMS 0.001828561 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00349 0.00909 0.01221 0.01469 0.01596 Eigenvalues --- 0.01647 0.01781 0.01897 0.02112 0.02290 Eigenvalues --- 0.02449 0.02679 0.02768 0.03170 0.03646 Eigenvalues --- 0.03911 0.04313 0.05243 0.05905 0.06480 Eigenvalues --- 0.06800 0.07266 0.07528 0.08184 0.09032 Eigenvalues --- 0.11899 0.12039 0.12876 0.24911 0.26091 Eigenvalues --- 0.29219 0.31876 0.34558 0.35578 0.36448 Eigenvalues --- 0.36629 0.36741 0.37154 0.45275 0.70374 Eigenvalues --- 0.72081 0.82890 Eigenvectors required to have negative eigenvalues: D27 D28 D7 D8 D13 1 -0.36531 -0.36151 0.35378 0.32955 -0.22155 D14 D11 D12 D25 D6 1 -0.21612 -0.20560 -0.20017 0.16803 0.16631 RFO step: Lambda0=1.133032737D-03 Lambda=-7.80100680D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.06449667 RMS(Int)= 0.00305935 Iteration 2 RMS(Cart)= 0.00294455 RMS(Int)= 0.00111721 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00111719 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51385 0.00186 0.00000 0.00386 0.00364 2.51749 R2 2.07283 0.00171 0.00000 0.00134 0.00204 2.07488 R3 2.07916 0.00014 0.00000 -0.00241 -0.00241 2.07675 R4 4.88985 0.00641 0.00000 0.14165 0.14180 5.03164 R5 2.74023 0.00448 0.00000 0.00539 0.00439 2.74462 R6 2.09491 -0.00024 0.00000 -0.00187 -0.00187 2.09305 R7 2.50813 0.00857 0.00000 0.00200 0.00166 2.50979 R8 2.08976 -0.00016 0.00000 0.00050 0.00050 2.09026 R9 2.06351 0.00379 0.00000 0.00001 -0.00017 2.06335 R10 2.07731 0.00005 0.00000 -0.00056 -0.00056 2.07676 R11 4.23676 0.00460 0.00000 0.11245 0.11270 4.34946 R12 4.08126 0.00563 0.00000 0.10204 0.10397 4.18523 R13 3.77470 0.00141 0.00000 0.11531 0.11424 3.88893 R14 5.01578 0.00514 0.00000 0.12493 0.12385 5.13963 R15 2.07631 0.00052 0.00000 -0.00117 -0.00117 2.07514 R16 2.08715 -0.00054 0.00000 -0.00101 -0.00089 2.08627 R17 2.51188 -0.00264 0.00000 -0.00481 -0.00439 2.50748 R18 2.07841 0.00135 0.00000 -0.00101 -0.00026 2.07815 R19 2.07427 -0.00011 0.00000 -0.00044 -0.00044 2.07383 A1 2.18937 0.00013 0.00000 -0.01518 -0.01696 2.17242 A2 2.09353 -0.00026 0.00000 0.01082 0.01052 2.10405 A3 1.49654 0.00180 0.00000 0.01157 0.01066 1.50720 A4 1.99938 0.00015 0.00000 0.00554 0.00726 2.00664 A5 2.55406 -0.00080 0.00000 -0.05474 -0.05443 2.49963 A6 2.22697 -0.00115 0.00000 -0.00110 -0.00500 2.22197 A7 2.09247 0.00024 0.00000 0.00089 0.00276 2.09523 A8 1.96237 0.00094 0.00000 0.00072 0.00271 1.96508 A9 2.17567 0.00155 0.00000 0.01645 0.01385 2.18952 A10 1.98867 -0.00077 0.00000 -0.00796 -0.00655 1.98212 A11 2.11698 -0.00071 0.00000 -0.00830 -0.00709 2.10989 A12 2.14391 -0.00010 0.00000 -0.00297 -0.00362 2.14029 A13 2.12905 0.00020 0.00000 0.00027 0.00044 2.12949 A14 1.91529 0.00026 0.00000 0.02947 0.02940 1.94469 A15 2.00950 -0.00011 0.00000 0.00343 0.00374 2.01324 A16 1.47336 -0.00098 0.00000 0.01789 0.01740 1.49076 A17 1.26657 0.00049 0.00000 -0.03047 -0.02958 1.23698 A18 2.34363 0.00199 0.00000 0.05114 0.04711 2.39074 A19 1.48067 0.00043 0.00000 0.00142 0.00137 1.48203 A20 1.30519 0.00096 0.00000 0.03374 0.03410 1.33929 A21 2.17759 0.00100 0.00000 -0.05097 -0.04934 2.12825 A22 1.99969 -0.00050 0.00000 0.00276 0.00255 2.00224 A23 2.13444 -0.00046 0.00000 0.00582 0.00603 2.14047 A24 2.14743 0.00099 0.00000 -0.00856 -0.00856 2.13887 A25 1.79304 0.00191 0.00000 0.01263 0.01082 1.80386 A26 1.77018 0.00076 0.00000 -0.03991 -0.04008 1.73011 A27 1.12603 -0.00051 0.00000 0.01004 0.01017 1.13620 A28 1.81008 0.00000 0.00000 0.02342 0.02324 1.83332 A29 2.12754 0.00029 0.00000 -0.00483 -0.00491 2.12263 A30 2.14965 -0.00051 0.00000 0.00245 0.00259 2.15224 A31 2.00557 0.00021 0.00000 0.00269 0.00258 2.00815 A32 1.87547 0.00101 0.00000 0.00892 0.00776 1.88322 D1 0.16199 -0.00111 0.00000 -0.07451 -0.07682 0.08516 D2 -3.04056 -0.00031 0.00000 -0.06312 -0.06536 -3.10592 D3 -3.02777 -0.00073 0.00000 -0.04309 -0.04333 -3.07109 D4 0.05287 0.00007 0.00000 -0.03170 -0.03186 0.02101 D5 -0.28792 -0.00002 0.00000 -0.10526 -0.10541 -0.39333 D6 2.79272 0.00078 0.00000 -0.09388 -0.09395 2.69877 D7 -0.25203 0.00021 0.00000 -0.11630 -0.11684 -0.36887 D8 2.93544 -0.00015 0.00000 -0.14640 -0.14879 2.78665 D9 2.05545 0.00014 0.00000 0.06809 0.06649 2.12194 D10 -1.74374 0.00224 0.00000 0.02336 0.02512 -1.71862 D11 -1.36838 0.00322 0.00000 0.18308 0.18220 -1.18618 D12 1.83827 0.00200 0.00000 0.18031 0.17881 2.01709 D13 1.83038 0.00249 0.00000 0.17239 0.17143 2.00181 D14 -1.24615 0.00126 0.00000 0.16962 0.16804 -1.07811 D15 0.19392 -0.00109 0.00000 -0.05867 -0.06016 0.13376 D16 -2.99063 -0.00139 0.00000 -0.03678 -0.03805 -3.02869 D17 1.87348 -0.00219 0.00000 -0.01702 -0.01915 1.85434 D18 -3.01727 0.00023 0.00000 -0.05560 -0.05644 -3.07371 D19 0.08137 -0.00007 0.00000 -0.03371 -0.03433 0.04703 D20 -1.33770 -0.00087 0.00000 -0.01395 -0.01543 -1.35313 D21 1.58851 -0.00012 0.00000 0.06699 0.06606 1.65458 D22 -1.51283 0.00016 0.00000 0.04654 0.04538 -1.46745 D23 -0.33003 0.00022 0.00000 0.02045 0.01998 -0.31005 D24 -1.19039 0.00056 0.00000 -0.05114 -0.05173 -1.24212 D25 0.95533 0.00013 0.00000 -0.04438 -0.04475 0.91057 D26 3.02452 0.00028 0.00000 -0.03940 -0.03972 2.98480 D27 -2.97684 -0.00016 0.00000 0.16475 0.16450 -2.81235 D28 1.22898 -0.00029 0.00000 0.13974 0.14048 1.36945 D29 -1.27955 -0.00008 0.00000 -0.04949 -0.04950 -1.32904 D30 0.81589 -0.00006 0.00000 -0.03796 -0.03800 0.77788 D31 2.75926 0.00014 0.00000 -0.04396 -0.04362 2.71563 D32 1.25315 0.00004 0.00000 0.00628 0.00615 1.25930 D33 -1.82832 -0.00057 0.00000 0.00574 0.00558 -1.82274 D34 -0.42880 0.00158 0.00000 0.04237 0.04315 -0.38565 D35 -1.59761 0.00174 0.00000 0.05388 0.05471 -1.54289 D36 1.57646 0.00192 0.00000 0.04173 0.04229 1.61874 D37 -2.06036 -0.00010 0.00000 0.02556 0.02563 -2.03474 D38 3.05401 0.00007 0.00000 0.03707 0.03719 3.09120 D39 -0.05511 0.00025 0.00000 0.02492 0.02476 -0.03035 D40 1.01654 0.00057 0.00000 0.02599 0.02607 1.04261 D41 -0.15227 0.00073 0.00000 0.03750 0.03763 -0.11464 D42 3.02180 0.00092 0.00000 0.02534 0.02520 3.04700 D43 -0.37939 -0.00042 0.00000 0.02365 0.02344 -0.35594 D44 1.15319 0.00008 0.00000 -0.01858 -0.01881 1.13437 D45 -2.01837 -0.00010 0.00000 -0.00735 -0.00734 -2.02571 Item Value Threshold Converged? Maximum Force 0.008568 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.284553 0.001800 NO RMS Displacement 0.064465 0.001200 NO Predicted change in Energy=-3.951637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889476 1.594328 -0.180403 2 6 0 -1.017700 0.295749 -0.448751 3 6 0 -0.240548 -0.798716 0.105883 4 6 0 1.047025 -1.025250 -0.128115 5 1 0 -0.106023 2.022413 0.458735 6 1 0 -1.583968 2.326080 -0.616241 7 1 0 -1.816763 -0.053158 -1.131776 8 1 0 -0.837852 -1.498653 0.719730 9 1 0 1.678016 -0.323389 -0.677146 10 1 0 1.555354 -1.928569 0.237069 11 6 0 1.252131 1.306597 2.054998 12 1 0 1.253131 2.395996 2.193094 13 1 0 0.254402 0.836265 2.101369 14 6 0 2.353722 0.618643 1.783172 15 1 0 2.341740 -0.477401 1.694273 16 1 0 3.337977 1.085122 1.649083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332200 0.000000 3 C 2.495942 1.452391 0.000000 4 C 3.258061 2.472031 1.328125 0.000000 5 H 1.097977 2.153150 2.846291 3.310916 0.000000 6 H 1.098970 2.114463 3.477153 4.288567 1.852595 7 H 2.116408 1.107593 2.138250 3.186468 3.124797 8 H 3.221712 2.148854 1.106115 2.120310 3.605772 9 H 3.242901 2.775316 2.126019 1.091876 3.158450 10 H 4.308397 3.469662 2.125804 1.098974 4.291802 11 C 3.109065 3.527422 3.234113 3.200870 2.214730 12 H 3.296502 4.067807 4.098013 4.139495 2.234919 13 H 2.662630 2.900606 2.626805 3.010663 2.057935 14 C 3.914833 4.056135 3.398888 2.839518 3.126507 15 H 4.271678 4.059083 3.048678 2.301636 3.710413 16 H 4.634401 4.898565 4.328528 3.586163 3.762522 6 7 8 9 10 6 H 0.000000 7 H 2.445556 0.000000 8 H 4.119476 2.544758 0.000000 9 H 4.202848 3.534571 3.108392 0.000000 10 H 5.355886 4.094152 2.478957 1.851334 0.000000 11 C 4.027197 4.628453 3.744382 3.209805 3.723320 12 H 3.993291 5.145617 4.659539 3.976664 4.755969 13 H 3.603409 3.941323 2.924686 3.330408 3.579441 14 C 4.917105 5.132367 3.974922 2.719774 3.084821 15 H 5.348754 5.045760 3.478865 2.467363 2.201758 16 H 5.558526 5.966591 4.997713 3.186019 3.775429 11 12 13 14 15 11 C 0.000000 12 H 1.098117 0.000000 13 H 1.104005 1.854356 0.000000 14 C 1.326903 2.130333 2.134421 0.000000 15 H 2.121325 3.112925 2.499685 1.099709 0.000000 16 H 2.136486 2.522087 3.126488 1.097424 1.853647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375689 -1.385475 0.299218 2 6 0 -1.782092 -0.156970 -0.017594 3 6 0 -0.955692 0.966508 -0.422933 4 6 0 -0.093122 1.608974 0.356251 5 1 0 -0.324130 -1.693853 0.367622 6 1 0 -2.106225 -2.173824 0.528477 7 1 0 -2.863285 0.082953 -0.032383 8 1 0 -1.146044 1.304524 -1.458792 9 1 0 0.162747 1.264734 1.360354 10 1 0 0.427914 2.517493 0.023297 11 6 0 1.625599 -0.981849 -0.404802 12 1 0 1.829948 -2.024612 -0.127767 13 1 0 0.805039 -0.849518 -1.131436 14 6 0 2.265915 0.042932 0.143369 15 1 0 2.081246 1.077716 -0.179863 16 1 0 3.023275 -0.070335 0.929445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4283853 2.3975648 1.6971643 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1357462659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.003895 -0.000335 -0.016972 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.842339847882E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425458 -0.001733678 -0.004839940 2 6 -0.003232970 0.001771489 0.001321301 3 6 -0.006216401 -0.001133094 -0.001067318 4 6 0.001779818 -0.003790402 -0.000520718 5 1 -0.002740145 0.000592163 -0.003020185 6 1 0.000881414 0.001061899 -0.000192034 7 1 -0.000569712 0.000438426 0.000472339 8 1 -0.000133894 -0.000689586 -0.000918322 9 1 0.002450164 0.001307241 -0.004614341 10 1 0.000044231 0.000207830 0.000249280 11 6 0.002732029 0.000849755 0.001089023 12 1 0.000228656 0.000480214 0.000692556 13 1 0.003436859 -0.000854290 0.004885956 14 6 0.000007689 0.000696391 0.004631680 15 1 0.002617019 0.000669200 0.000401977 16 1 0.000140702 0.000126442 0.001428748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216401 RMS 0.002192808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007177521 RMS 0.001345291 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00281 0.00746 0.01227 0.01458 0.01594 Eigenvalues --- 0.01653 0.01784 0.01899 0.02119 0.02300 Eigenvalues --- 0.02454 0.02699 0.02769 0.03202 0.03652 Eigenvalues --- 0.03938 0.04292 0.05270 0.05934 0.06580 Eigenvalues --- 0.06839 0.07337 0.07569 0.08285 0.09078 Eigenvalues --- 0.11990 0.12047 0.13156 0.24990 0.26064 Eigenvalues --- 0.29315 0.31995 0.34568 0.35614 0.36454 Eigenvalues --- 0.36630 0.36743 0.37170 0.45432 0.70770 Eigenvalues --- 0.72214 0.82917 Eigenvectors required to have negative eigenvalues: D27 D7 D28 D8 D13 1 -0.37445 0.37391 -0.36221 0.34835 -0.21323 D14 D11 D12 D25 D6 1 -0.20575 -0.20172 -0.19424 0.16149 0.16072 RFO step: Lambda0=6.815847323D-05 Lambda=-5.50242986D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.04355147 RMS(Int)= 0.00101678 Iteration 2 RMS(Cart)= 0.00081311 RMS(Int)= 0.00029505 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00029505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51749 -0.00044 0.00000 -0.00263 -0.00283 2.51467 R2 2.07488 0.00100 0.00000 -0.00150 -0.00125 2.07363 R3 2.07675 0.00023 0.00000 -0.00055 -0.00055 2.07620 R4 5.03164 0.00422 0.00000 0.15635 0.15632 5.18796 R5 2.74462 0.00150 0.00000 0.00195 0.00158 2.74620 R6 2.09305 -0.00002 0.00000 -0.00122 -0.00122 2.09183 R7 2.50979 0.00718 0.00000 0.00701 0.00700 2.51679 R8 2.09026 0.00000 0.00000 -0.00031 -0.00031 2.08995 R9 2.06335 0.00381 0.00000 0.01237 0.01253 2.07588 R10 2.07676 -0.00007 0.00000 -0.00060 -0.00060 2.07616 R11 4.34946 0.00389 0.00000 0.12317 0.12338 4.47284 R12 4.18523 0.00387 0.00000 0.11906 0.11951 4.30474 R13 3.88893 0.00112 0.00000 0.09897 0.09896 3.98790 R14 5.13963 0.00341 0.00000 0.13456 0.13413 5.27376 R15 2.07514 0.00056 0.00000 -0.00090 -0.00090 2.07424 R16 2.08627 -0.00067 0.00000 -0.00617 -0.00634 2.07992 R17 2.50748 -0.00011 0.00000 -0.00108 -0.00098 2.50650 R18 2.07815 0.00113 0.00000 -0.00244 -0.00225 2.07590 R19 2.07383 0.00001 0.00000 0.00021 0.00021 2.07404 A1 2.17242 0.00090 0.00000 -0.00781 -0.00835 2.16407 A2 2.10405 -0.00059 0.00000 0.00828 0.00857 2.11262 A3 1.50720 0.00186 0.00000 0.01511 0.01503 1.52223 A4 2.00664 -0.00031 0.00000 -0.00019 -0.00017 2.00646 A5 2.49963 -0.00064 0.00000 -0.02661 -0.02670 2.47292 A6 2.22197 -0.00077 0.00000 -0.00861 -0.00981 2.21215 A7 2.09523 -0.00010 0.00000 0.00197 0.00253 2.09776 A8 1.96508 0.00089 0.00000 0.00708 0.00767 1.97275 A9 2.18952 -0.00006 0.00000 0.00748 0.00683 2.19635 A10 1.98212 0.00016 0.00000 -0.00098 -0.00062 1.98150 A11 2.10989 -0.00006 0.00000 -0.00657 -0.00627 2.10362 A12 2.14029 0.00043 0.00000 0.01782 0.01775 2.15804 A13 2.12949 -0.00008 0.00000 -0.00678 -0.00673 2.12276 A14 1.94469 0.00053 0.00000 0.02411 0.02387 1.96856 A15 2.01324 -0.00036 0.00000 -0.01090 -0.01091 2.00233 A16 1.49076 -0.00105 0.00000 -0.00074 -0.00102 1.48974 A17 1.23698 0.00026 0.00000 -0.02273 -0.02246 1.21452 A18 2.39074 0.00113 0.00000 0.04071 0.04054 2.43128 A19 1.48203 0.00043 0.00000 -0.00086 -0.00053 1.48150 A20 1.33929 0.00112 0.00000 0.02916 0.02898 1.36827 A21 2.12825 0.00017 0.00000 -0.01753 -0.01689 2.11136 A22 2.00224 -0.00034 0.00000 0.00251 0.00268 2.00492 A23 2.14047 -0.00034 0.00000 0.00634 0.00644 2.14691 A24 2.13887 0.00070 0.00000 -0.00808 -0.00844 2.13042 A25 1.80386 0.00125 0.00000 0.00690 0.00670 1.81056 A26 1.73011 0.00019 0.00000 -0.02213 -0.02192 1.70818 A27 1.13620 -0.00011 0.00000 -0.00455 -0.00458 1.13162 A28 1.83332 -0.00007 0.00000 0.02848 0.02849 1.86181 A29 2.12263 0.00017 0.00000 0.00511 0.00517 2.12781 A30 2.15224 -0.00026 0.00000 -0.00379 -0.00386 2.14838 A31 2.00815 0.00009 0.00000 -0.00129 -0.00128 2.00687 A32 1.88322 0.00049 0.00000 0.00833 0.00825 1.89148 D1 0.08516 -0.00048 0.00000 -0.05634 -0.05682 0.02834 D2 -3.10592 0.00011 0.00000 -0.04417 -0.04462 3.13265 D3 -3.07109 -0.00041 0.00000 -0.03213 -0.03239 -3.10348 D4 0.02101 0.00018 0.00000 -0.01996 -0.02019 0.00082 D5 -0.39333 0.00021 0.00000 -0.04697 -0.04715 -0.44048 D6 2.69877 0.00079 0.00000 -0.03480 -0.03495 2.66383 D7 -0.36887 -0.00001 0.00000 -0.02810 -0.02820 -0.39707 D8 2.78665 -0.00008 0.00000 -0.05117 -0.05136 2.73529 D9 2.12194 0.00029 0.00000 0.03361 0.03336 2.15530 D10 -1.71862 0.00175 0.00000 0.04271 0.04243 -1.67618 D11 -1.18618 0.00216 0.00000 0.09322 0.09290 -1.09328 D12 2.01709 0.00139 0.00000 0.09471 0.09426 2.11134 D13 2.00181 0.00163 0.00000 0.08189 0.08152 2.08333 D14 -1.07811 0.00087 0.00000 0.08338 0.08288 -0.99523 D15 0.13376 -0.00050 0.00000 -0.03571 -0.03637 0.09739 D16 -3.02869 -0.00067 0.00000 -0.02674 -0.02712 -3.05580 D17 1.85434 -0.00126 0.00000 -0.01083 -0.01111 1.84323 D18 -3.07371 0.00033 0.00000 -0.03707 -0.03759 -3.11130 D19 0.04703 0.00016 0.00000 -0.02810 -0.02834 0.01870 D20 -1.35313 -0.00044 0.00000 -0.01218 -0.01233 -1.36545 D21 1.65458 0.00006 0.00000 0.03902 0.03885 1.69343 D22 -1.46745 0.00023 0.00000 0.03058 0.03016 -1.43729 D23 -0.31005 0.00005 0.00000 0.00736 0.00718 -0.30288 D24 -1.24212 0.00010 0.00000 -0.01396 -0.01433 -1.25645 D25 0.91057 0.00022 0.00000 0.00900 0.00887 0.91944 D26 2.98480 0.00021 0.00000 0.00381 0.00381 2.98861 D27 -2.81235 0.00028 0.00000 0.05831 0.05828 -2.75406 D28 1.36945 0.00001 0.00000 0.03539 0.03572 1.40517 D29 -1.32904 0.00006 0.00000 -0.00746 -0.00784 -1.33688 D30 0.77788 0.00017 0.00000 0.00843 0.00838 0.78626 D31 2.71563 0.00029 0.00000 -0.00472 -0.00480 2.71084 D32 1.25930 0.00079 0.00000 0.01209 0.01202 1.27132 D33 -1.82274 0.00029 0.00000 -0.00250 -0.00251 -1.82525 D34 -0.38565 0.00161 0.00000 0.04099 0.04088 -0.34476 D35 -1.54289 0.00164 0.00000 0.06015 0.06031 -1.48259 D36 1.61874 0.00154 0.00000 0.05824 0.05826 1.67701 D37 -2.03474 0.00018 0.00000 0.00899 0.00879 -2.02595 D38 3.09120 0.00022 0.00000 0.02815 0.02821 3.11941 D39 -0.03035 0.00011 0.00000 0.02623 0.02617 -0.00418 D40 1.04261 0.00072 0.00000 0.02456 0.02433 1.06694 D41 -0.11464 0.00076 0.00000 0.04371 0.04375 -0.07089 D42 3.04700 0.00065 0.00000 0.04180 0.04171 3.08871 D43 -0.35594 -0.00049 0.00000 0.00414 0.00400 -0.35194 D44 1.13437 -0.00041 0.00000 -0.02985 -0.03008 1.10429 D45 -2.02571 -0.00032 0.00000 -0.02811 -0.02823 -2.05394 Item Value Threshold Converged? Maximum Force 0.007178 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.163718 0.001800 NO RMS Displacement 0.043688 0.001200 NO Predicted change in Energy=-2.788829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899181 1.577576 -0.221874 2 6 0 -1.066803 0.279105 -0.459884 3 6 0 -0.269532 -0.812596 0.073426 4 6 0 1.028858 -1.010415 -0.147518 5 1 0 -0.097853 1.987837 0.405553 6 1 0 -1.582347 2.324665 -0.648759 7 1 0 -1.903399 -0.066631 -1.096991 8 1 0 -0.857386 -1.543370 0.659542 9 1 0 1.666826 -0.305805 -0.698189 10 1 0 1.547220 -1.904107 0.226190 11 6 0 1.289549 1.326148 2.086752 12 1 0 1.289556 2.416084 2.216573 13 1 0 0.297014 0.853505 2.140707 14 6 0 2.388433 0.628993 1.830395 15 1 0 2.371018 -0.464222 1.724009 16 1 0 3.379195 1.089291 1.725040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330704 0.000000 3 C 2.489294 1.453228 0.000000 4 C 3.228089 2.480369 1.331828 0.000000 5 H 1.097317 2.146534 2.825280 3.250366 0.000000 6 H 1.098676 2.117965 3.476700 4.265254 1.851688 7 H 2.116058 1.106947 2.143796 3.223408 3.120652 8 H 3.243292 2.149043 1.105954 2.119741 3.620886 9 H 3.218446 2.805644 2.145159 1.098507 3.097278 10 H 4.278757 3.474224 2.124928 1.098655 4.229145 11 C 3.191161 3.624092 3.325423 3.243370 2.277970 12 H 3.382260 4.157226 4.177106 4.171066 2.321227 13 H 2.745350 2.992157 2.714870 3.040686 2.110305 14 C 3.989990 4.160103 3.497127 2.906586 3.171475 15 H 4.318518 4.140112 3.133415 2.366925 3.721054 16 H 4.725822 5.019680 4.433758 3.665968 3.826003 6 7 8 9 10 6 H 0.000000 7 H 2.454034 0.000000 8 H 4.147157 2.521966 0.000000 9 H 4.180783 3.600383 3.121962 0.000000 10 H 5.333127 4.127215 2.469829 1.850230 0.000000 11 C 4.089969 4.719213 3.857511 3.249847 3.736661 12 H 4.057870 5.228627 4.765604 4.005852 4.763620 13 H 3.671162 4.021338 3.044914 3.358529 3.582293 14 C 4.978816 5.241499 4.077425 2.790753 3.114115 15 H 5.388600 5.136804 3.566544 2.527454 2.235033 16 H 5.637196 6.099657 5.100471 3.278802 3.816165 11 12 13 14 15 11 C 0.000000 12 H 1.097641 0.000000 13 H 1.100649 1.852714 0.000000 14 C 1.326383 2.133158 2.126202 0.000000 15 H 2.122871 3.115822 2.492295 1.098517 0.000000 16 H 2.133907 2.523604 3.119009 1.097535 1.851978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375987 -1.394239 0.314431 2 6 0 -1.821313 -0.192508 -0.043759 3 6 0 -1.015304 0.957766 -0.416709 4 6 0 -0.147694 1.590496 0.371117 5 1 0 -0.313343 -1.655553 0.395708 6 1 0 -2.073336 -2.211359 0.544884 7 1 0 -2.909153 -0.000013 -0.113630 8 1 0 -1.224708 1.331806 -1.436208 9 1 0 0.119096 1.248972 1.380524 10 1 0 0.368366 2.503400 0.043502 11 6 0 1.702672 -0.958186 -0.403362 12 1 0 1.923422 -1.996176 -0.122896 13 1 0 0.888758 -0.839334 -1.134693 14 6 0 2.325929 0.083103 0.131949 15 1 0 2.105025 1.113878 -0.176993 16 1 0 3.106046 -0.014218 0.897801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4629178 2.2772339 1.6420903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4015482395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.001165 0.000452 -0.010544 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.814093221911E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001745410 0.000511092 -0.002256438 2 6 -0.001194283 -0.001342696 0.000287339 3 6 -0.001719345 -0.001180565 -0.002412744 4 6 -0.000189272 -0.000294848 -0.001196828 5 1 -0.000607990 0.000604442 -0.002503050 6 1 0.000492043 0.000695151 -0.000078290 7 1 -0.000163939 0.000187053 0.000013162 8 1 0.000087658 -0.000400356 -0.000211800 9 1 -0.001565629 -0.000440158 -0.001117797 10 1 0.000043353 -0.000178476 0.000140161 11 6 0.002371899 0.000571263 0.000793180 12 1 0.000407944 0.000406969 0.000803661 13 1 0.000679549 -0.000625057 0.003211410 14 6 0.001092927 0.001602957 0.003771579 15 1 0.001788890 -0.000200748 0.000207818 16 1 0.000221606 0.000083977 0.000548635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771579 RMS 0.001256202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003211675 RMS 0.000807229 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00408 0.00649 0.01221 0.01451 0.01637 Eigenvalues --- 0.01669 0.01796 0.01895 0.02117 0.02302 Eigenvalues --- 0.02442 0.02699 0.02764 0.03228 0.03641 Eigenvalues --- 0.03943 0.04329 0.05268 0.05911 0.06602 Eigenvalues --- 0.06840 0.07348 0.07577 0.08310 0.09059 Eigenvalues --- 0.12018 0.12053 0.13308 0.24897 0.25870 Eigenvalues --- 0.29237 0.32014 0.34567 0.35631 0.36454 Eigenvalues --- 0.36627 0.36735 0.37167 0.45497 0.70954 Eigenvalues --- 0.72288 0.82946 Eigenvectors required to have negative eigenvalues: D27 D28 D7 D8 D13 1 -0.38195 -0.36726 0.36343 0.34739 -0.22849 D11 D14 D12 D25 D6 1 -0.22403 -0.21153 -0.20708 0.15922 0.15567 RFO step: Lambda0=5.969091530D-04 Lambda=-3.41493824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.03667109 RMS(Int)= 0.00113413 Iteration 2 RMS(Cart)= 0.00082454 RMS(Int)= 0.00063456 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00063455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51467 0.00184 0.00000 0.00307 0.00307 2.51774 R2 2.07363 0.00110 0.00000 0.00208 0.00284 2.07647 R3 2.07620 0.00020 0.00000 -0.00075 -0.00075 2.07545 R4 5.18796 0.00286 0.00000 0.16618 0.16471 5.35267 R5 2.74620 0.00011 0.00000 0.00654 0.00670 2.75290 R6 2.09183 0.00006 0.00000 -0.00101 -0.00101 2.09082 R7 2.51679 0.00113 0.00000 0.00250 0.00249 2.51928 R8 2.08995 0.00011 0.00000 -0.00006 -0.00006 2.08989 R9 2.07588 -0.00035 0.00000 -0.00119 -0.00130 2.07458 R10 2.07616 0.00021 0.00000 -0.00041 -0.00041 2.07575 R11 4.47284 0.00321 0.00000 0.09767 0.09787 4.57071 R12 4.30474 0.00225 0.00000 0.11879 0.11876 4.42350 R13 3.98790 0.00096 0.00000 0.06012 0.06160 4.04950 R14 5.27376 0.00235 0.00000 0.16031 0.16032 5.43408 R15 2.07424 0.00050 0.00000 -0.00032 -0.00032 2.07392 R16 2.07992 0.00087 0.00000 -0.00563 -0.00610 2.07382 R17 2.50650 -0.00003 0.00000 -0.00560 -0.00559 2.50091 R18 2.07590 0.00150 0.00000 -0.00059 -0.00045 2.07544 R19 2.07404 0.00018 0.00000 0.00003 0.00003 2.07407 A1 2.16407 0.00056 0.00000 -0.01035 -0.01253 2.15154 A2 2.11262 -0.00023 0.00000 0.00723 0.00685 2.11946 A3 1.52223 0.00132 0.00000 0.00486 0.00495 1.52718 A4 2.00646 -0.00032 0.00000 0.00298 0.00543 2.01189 A5 2.47292 -0.00060 0.00000 0.02445 0.02230 2.49523 A6 2.21215 -0.00048 0.00000 0.00139 0.00064 2.21279 A7 2.09776 0.00003 0.00000 -0.00080 -0.00046 2.09730 A8 1.97275 0.00046 0.00000 -0.00018 0.00014 1.97289 A9 2.19635 -0.00057 0.00000 0.00748 0.00743 2.20378 A10 1.98150 0.00054 0.00000 -0.00281 -0.00281 1.97869 A11 2.10362 0.00005 0.00000 -0.00424 -0.00421 2.09941 A12 2.15804 -0.00014 0.00000 -0.00171 -0.00195 2.15609 A13 2.12276 0.00005 0.00000 0.00055 0.00082 2.12358 A14 1.96856 0.00117 0.00000 0.03107 0.03040 1.99896 A15 2.00233 0.00009 0.00000 0.00128 0.00118 2.00352 A16 1.48974 -0.00087 0.00000 -0.00251 -0.00222 1.48752 A17 1.21452 0.00003 0.00000 -0.01939 -0.01914 1.19537 A18 2.43128 0.00076 0.00000 0.04806 0.04686 2.47814 A19 1.48150 0.00126 0.00000 -0.00862 -0.00884 1.47266 A20 1.36827 0.00094 0.00000 0.00832 0.00872 1.37699 A21 2.11136 -0.00050 0.00000 0.02193 0.02062 2.13198 A22 2.00492 -0.00009 0.00000 -0.00041 -0.00088 2.00404 A23 2.14691 -0.00033 0.00000 0.00273 0.00276 2.14967 A24 2.13042 0.00042 0.00000 -0.00182 -0.00144 2.12898 A25 1.81056 0.00042 0.00000 0.00605 0.00597 1.81653 A26 1.70818 -0.00038 0.00000 -0.01551 -0.01580 1.69238 A27 1.13162 -0.00050 0.00000 -0.03117 -0.03100 1.10063 A28 1.86181 0.00051 0.00000 0.03809 0.03800 1.89981 A29 2.12781 0.00025 0.00000 -0.00264 -0.00353 2.12428 A30 2.14838 -0.00028 0.00000 0.00045 0.00079 2.14917 A31 2.00687 0.00004 0.00000 0.00232 0.00283 2.00970 A32 1.89148 0.00039 0.00000 0.02509 0.02481 1.91629 D1 0.02834 0.00007 0.00000 -0.04179 -0.04048 -0.01213 D2 3.13265 0.00050 0.00000 -0.02730 -0.02602 3.10663 D3 -3.10348 -0.00037 0.00000 -0.02353 -0.02303 -3.12651 D4 0.00082 0.00006 0.00000 -0.00905 -0.00857 -0.00775 D5 -0.44048 0.00003 0.00000 0.02846 0.02761 -0.41287 D6 2.66383 0.00046 0.00000 0.04294 0.04206 2.70589 D7 -0.39707 -0.00043 0.00000 0.11229 0.11265 -0.28442 D8 2.73529 -0.00001 0.00000 0.09506 0.09620 2.83150 D9 2.15530 -0.00031 0.00000 0.00667 0.00707 2.16238 D10 -1.67618 0.00085 0.00000 0.06740 0.06849 -1.60769 D11 -1.09328 0.00128 0.00000 -0.00682 -0.00624 -1.09952 D12 2.11134 0.00079 0.00000 -0.01446 -0.01414 2.09721 D13 2.08333 0.00089 0.00000 -0.02042 -0.01981 2.06352 D14 -0.99523 0.00039 0.00000 -0.02805 -0.02771 -1.02294 D15 0.09739 -0.00039 0.00000 -0.03869 -0.03863 0.05876 D16 -3.05580 -0.00005 0.00000 -0.02601 -0.02622 -3.08203 D17 1.84323 -0.00074 0.00000 -0.01963 -0.01966 1.82357 D18 -3.11130 0.00015 0.00000 -0.03048 -0.03015 -3.14145 D19 0.01870 0.00049 0.00000 -0.01780 -0.01774 0.00096 D20 -1.36545 -0.00020 0.00000 -0.01142 -0.01118 -1.37664 D21 1.69343 0.00088 0.00000 0.03630 0.03602 1.72945 D22 -1.43729 0.00056 0.00000 0.02442 0.02439 -1.41290 D23 -0.30288 0.00009 0.00000 0.00051 0.00088 -0.30200 D24 -1.25645 -0.00007 0.00000 0.04510 0.04545 -1.21100 D25 0.91944 -0.00040 0.00000 0.04803 0.04842 0.96786 D26 2.98861 0.00010 0.00000 0.05635 0.05664 3.04525 D27 -2.75406 0.00008 0.00000 -0.08479 -0.08512 -2.83918 D28 1.40517 -0.00001 0.00000 -0.09564 -0.09664 1.30853 D29 -1.33688 -0.00063 0.00000 0.02672 0.02677 -1.31012 D30 0.78626 -0.00011 0.00000 0.03499 0.03530 0.82155 D31 2.71084 -0.00035 0.00000 0.01816 0.01801 2.72885 D32 1.27132 0.00086 0.00000 0.00080 0.00084 1.27216 D33 -1.82525 0.00090 0.00000 -0.01124 -0.01116 -1.83641 D34 -0.34476 0.00039 0.00000 0.00659 0.00683 -0.33794 D35 -1.48259 0.00125 0.00000 0.05285 0.05299 -1.42960 D36 1.67701 0.00061 0.00000 0.04339 0.04346 1.72047 D37 -2.02595 -0.00032 0.00000 -0.02245 -0.02231 -2.04825 D38 3.11941 0.00054 0.00000 0.02381 0.02385 -3.13992 D39 -0.00418 -0.00010 0.00000 0.01435 0.01433 0.01015 D40 1.06694 -0.00035 0.00000 -0.00952 -0.00940 1.05754 D41 -0.07089 0.00051 0.00000 0.03674 0.03676 -0.03413 D42 3.08871 -0.00013 0.00000 0.02728 0.02724 3.11595 D43 -0.35194 0.00028 0.00000 -0.00738 -0.00724 -0.35918 D44 1.10429 -0.00069 0.00000 -0.04730 -0.04738 1.05692 D45 -2.05394 -0.00010 0.00000 -0.03857 -0.03858 -2.09252 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.112121 0.001800 NO RMS Displacement 0.036987 0.001200 NO Predicted change in Energy=-1.388518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932150 1.576402 -0.244073 2 6 0 -1.091439 0.276082 -0.486751 3 6 0 -0.294159 -0.816395 0.054572 4 6 0 1.006989 -1.020660 -0.151734 5 1 0 -0.157185 1.974172 0.425718 6 1 0 -1.596499 2.328115 -0.691051 7 1 0 -1.910503 -0.070421 -1.144950 8 1 0 -0.886081 -1.541522 0.643536 9 1 0 1.644512 -0.336782 -0.727133 10 1 0 1.523152 -1.902984 0.250323 11 6 0 1.330101 1.328361 2.114006 12 1 0 1.313926 2.417044 2.251648 13 1 0 0.348221 0.841833 2.173403 14 6 0 2.435327 0.647484 1.856439 15 1 0 2.423725 -0.442397 1.721404 16 1 0 3.423231 1.117723 1.769616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332329 0.000000 3 C 2.494333 1.456775 0.000000 4 C 3.242455 2.489413 1.333144 0.000000 5 H 1.098822 2.142181 2.818470 3.264623 0.000000 6 H 1.098282 2.123126 3.484249 4.275898 1.855822 7 H 2.116786 1.106415 2.146601 3.225088 3.117929 8 H 3.242133 2.150211 1.105920 2.118364 3.597059 9 H 3.245429 2.814039 2.144653 1.097820 3.148918 10 H 4.287081 3.482484 2.126409 1.098440 4.229259 11 C 3.277170 3.706088 3.388136 3.279615 2.340814 12 H 3.461236 4.227095 4.227080 4.205741 2.386278 13 H 2.832513 3.077193 2.766192 3.051084 2.142902 14 C 4.076143 4.250478 3.583262 2.975838 3.244716 15 H 4.381843 4.212902 3.210156 2.418714 3.765595 16 H 4.820236 5.116816 4.527823 3.755329 3.919050 6 7 8 9 10 6 H 0.000000 7 H 2.461219 0.000000 8 H 4.154505 2.532244 0.000000 9 H 4.196085 3.589380 3.119941 0.000000 10 H 5.340469 4.134617 2.467727 1.850171 0.000000 11 C 4.175266 4.804051 3.912797 3.308115 3.735261 12 H 4.139802 5.302952 4.805861 4.070133 4.765682 13 H 3.767768 4.116492 3.089398 3.388600 3.551439 14 C 5.056664 5.330100 4.158682 2.875590 3.149057 15 H 5.445905 5.209596 3.650300 2.571704 2.260183 16 H 5.719933 6.193150 5.187467 3.393108 3.878559 11 12 13 14 15 11 C 0.000000 12 H 1.097469 0.000000 13 H 1.097418 1.849324 0.000000 14 C 1.323426 2.131918 2.119964 0.000000 15 H 2.117955 3.112751 2.482190 1.098276 0.000000 16 H 2.131705 2.523839 3.113655 1.097551 1.853459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404093 -1.408307 0.308133 2 6 0 -1.853301 -0.203439 -0.040586 3 6 0 -1.049630 0.952010 -0.416408 4 6 0 -0.177091 1.592542 0.361838 5 1 0 -0.336871 -1.668089 0.339122 6 1 0 -2.093012 -2.224799 0.562996 7 1 0 -2.941264 -0.007425 -0.086097 8 1 0 -1.260889 1.319850 -1.437741 9 1 0 0.072583 1.274591 1.382514 10 1 0 0.350276 2.492583 0.017773 11 6 0 1.760645 -0.940512 -0.402814 12 1 0 1.979601 -1.983164 -0.139425 13 1 0 0.956668 -0.810212 -1.138320 14 6 0 2.382894 0.090772 0.145562 15 1 0 2.143469 1.125268 -0.134983 16 1 0 3.172900 -0.017003 0.899811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633094 2.1779700 1.5888350 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7006276042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000548 0.001316 -0.003782 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.800603838927E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792461 -0.002706752 0.000321881 2 6 0.001794693 -0.001526063 -0.000701068 3 6 -0.001740812 0.000994275 -0.001591244 4 6 -0.003008846 0.000749983 -0.001570899 5 1 -0.000320495 0.000677769 -0.002867546 6 1 0.000392431 0.000310629 0.000181585 7 1 -0.000145795 0.000016781 -0.000240019 8 1 -0.000000640 -0.000187554 0.000196552 9 1 -0.000956778 0.000214217 -0.000338546 10 1 -0.000143896 -0.000305802 -0.000076887 11 6 -0.000228369 0.003515322 0.001439212 12 1 0.000449823 0.000564940 0.000955931 13 1 -0.001663903 -0.001108581 0.002063008 14 6 0.004123210 -0.000445355 0.001930200 15 1 0.001974290 -0.000703166 0.000191565 16 1 0.000267546 -0.000060642 0.000106274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004123210 RMS 0.001390154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702209 RMS 0.000949449 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00159 0.00311 0.01206 0.01438 0.01632 Eigenvalues --- 0.01659 0.01788 0.01886 0.02105 0.02299 Eigenvalues --- 0.02419 0.02679 0.02759 0.03203 0.03605 Eigenvalues --- 0.03919 0.04319 0.05237 0.05849 0.06533 Eigenvalues --- 0.06799 0.07289 0.07544 0.08248 0.08970 Eigenvalues --- 0.12019 0.12056 0.13273 0.24564 0.25497 Eigenvalues --- 0.28956 0.31855 0.34551 0.35626 0.36445 Eigenvalues --- 0.36616 0.36721 0.37136 0.45470 0.70915 Eigenvalues --- 0.72187 0.82917 Eigenvectors required to have negative eigenvalues: D27 D28 D8 D7 D11 1 -0.37763 -0.35880 0.33026 0.32572 -0.26639 D13 D12 D14 D5 D6 1 -0.25162 -0.23722 -0.22244 0.16171 0.14592 RFO step: Lambda0=1.806979286D-03 Lambda=-3.42610438D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.05377872 RMS(Int)= 0.00312017 Iteration 2 RMS(Cart)= 0.00244964 RMS(Int)= 0.00157933 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00157920 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51774 -0.00069 0.00000 -0.00380 -0.00376 2.51398 R2 2.07647 0.00033 0.00000 -0.00509 -0.00334 2.07313 R3 2.07545 -0.00010 0.00000 0.00110 0.00110 2.07655 R4 5.35267 0.00118 0.00000 0.14974 0.14685 5.49952 R5 2.75290 -0.00319 0.00000 -0.00582 -0.00573 2.74718 R6 2.09082 0.00025 0.00000 0.00056 0.00056 2.09139 R7 2.51928 -0.00100 0.00000 -0.00198 -0.00224 2.51703 R8 2.08989 0.00023 0.00000 -0.00036 -0.00036 2.08953 R9 2.07458 -0.00002 0.00000 0.00634 0.00618 2.08076 R10 2.07575 0.00015 0.00000 -0.00016 -0.00016 2.07559 R11 4.57071 0.00316 0.00000 0.10673 0.10725 4.67796 R12 4.42350 0.00114 0.00000 0.11831 0.11905 4.54255 R13 4.04950 0.00109 0.00000 0.04415 0.04637 4.09586 R14 5.43408 0.00151 0.00000 0.16300 0.16235 5.59643 R15 2.07392 0.00067 0.00000 -0.00058 -0.00058 2.07334 R16 2.07382 0.00250 0.00000 0.00717 0.00683 2.08065 R17 2.50091 0.00370 0.00000 0.00676 0.00699 2.50790 R18 2.07544 0.00160 0.00000 -0.00170 -0.00082 2.07462 R19 2.07407 0.00021 0.00000 0.00036 0.00036 2.07443 A1 2.15154 0.00129 0.00000 0.01093 0.00570 2.15724 A2 2.11946 -0.00061 0.00000 -0.00670 -0.00775 2.11172 A3 1.52718 0.00141 0.00000 0.01794 0.01693 1.54411 A4 2.01189 -0.00067 0.00000 -0.00426 0.00200 2.01389 A5 2.49523 -0.00065 0.00000 0.04644 0.04223 2.53746 A6 2.21279 -0.00025 0.00000 -0.00728 -0.01083 2.20197 A7 2.09730 0.00004 0.00000 0.00292 0.00466 2.10196 A8 1.97289 0.00021 0.00000 0.00411 0.00582 1.97871 A9 2.20378 -0.00131 0.00000 -0.01525 -0.01598 2.18780 A10 1.97869 0.00077 0.00000 0.00804 0.00841 1.98710 A11 2.09941 0.00053 0.00000 0.00671 0.00707 2.10647 A12 2.15609 -0.00005 0.00000 0.00607 0.00581 2.16190 A13 2.12358 -0.00007 0.00000 -0.00125 -0.00093 2.12266 A14 1.99896 0.00181 0.00000 0.02607 0.02408 2.02305 A15 2.00352 0.00012 0.00000 -0.00482 -0.00488 1.99863 A16 1.48752 -0.00102 0.00000 -0.01639 -0.01576 1.47177 A17 1.19537 -0.00024 0.00000 -0.01451 -0.01336 1.18202 A18 2.47814 0.00034 0.00000 0.03421 0.02745 2.50559 A19 1.47266 0.00134 0.00000 -0.00979 -0.01026 1.46240 A20 1.37699 0.00126 0.00000 0.00313 0.00478 1.38178 A21 2.13198 -0.00158 0.00000 0.03056 0.02759 2.15957 A22 2.00404 0.00022 0.00000 0.00266 0.00164 2.00567 A23 2.14967 -0.00009 0.00000 -0.00014 -0.00021 2.14945 A24 2.12898 -0.00014 0.00000 -0.00242 -0.00132 2.12766 A25 1.81653 -0.00044 0.00000 -0.00178 -0.00255 1.81398 A26 1.69238 -0.00090 0.00000 0.00216 0.00094 1.69332 A27 1.10063 -0.00019 0.00000 -0.04056 -0.03983 1.06080 A28 1.89981 0.00037 0.00000 0.04043 0.04034 1.94015 A29 2.12428 -0.00025 0.00000 0.00615 0.00486 2.12915 A30 2.14917 0.00024 0.00000 -0.00405 -0.00350 2.14567 A31 2.00970 0.00001 0.00000 -0.00212 -0.00139 2.00831 A32 1.91629 0.00006 0.00000 0.02195 0.02030 1.93658 D1 -0.01213 0.00061 0.00000 0.00696 0.00801 -0.00413 D2 3.10663 0.00062 0.00000 -0.00783 -0.00702 3.09961 D3 -3.12651 -0.00001 0.00000 0.00827 0.00986 -3.11666 D4 -0.00775 0.00001 0.00000 -0.00652 -0.00517 -0.01291 D5 -0.41287 0.00009 0.00000 0.10376 0.10267 -0.31021 D6 2.70589 0.00010 0.00000 0.08898 0.08765 2.79353 D7 -0.28442 -0.00044 0.00000 0.21150 0.21232 -0.07210 D8 2.83150 0.00014 0.00000 0.21021 0.21042 3.04192 D9 2.16238 -0.00004 0.00000 -0.02140 -0.02225 2.14013 D10 -1.60769 0.00046 0.00000 0.08304 0.08684 -1.52085 D11 -1.09952 0.00023 0.00000 -0.12791 -0.12719 -1.22670 D12 2.09721 0.00037 0.00000 -0.11752 -0.11773 1.97948 D13 2.06352 0.00022 0.00000 -0.11401 -0.11308 1.95044 D14 -1.02294 0.00036 0.00000 -0.10362 -0.10362 -1.12656 D15 0.05876 0.00018 0.00000 0.00226 0.00158 0.06034 D16 -3.08203 0.00083 0.00000 -0.00026 -0.00136 -3.08339 D17 1.82357 0.00018 0.00000 0.00387 0.00249 1.82606 D18 -3.14145 0.00004 0.00000 -0.00881 -0.00851 3.13323 D19 0.00096 0.00069 0.00000 -0.01133 -0.01145 -0.01049 D20 -1.37664 0.00004 0.00000 -0.00720 -0.00760 -1.38424 D21 1.72945 0.00148 0.00000 0.01355 0.01285 1.74229 D22 -1.41290 0.00087 0.00000 0.01592 0.01560 -1.39730 D23 -0.30200 -0.00001 0.00000 -0.00830 -0.00698 -0.30897 D24 -1.21100 -0.00028 0.00000 0.08928 0.09021 -1.12078 D25 0.96786 -0.00045 0.00000 0.09355 0.09395 1.06181 D26 3.04525 0.00026 0.00000 0.10086 0.10091 -3.13703 D27 -2.83918 0.00028 0.00000 -0.20632 -0.20638 -3.04555 D28 1.30853 -0.00014 0.00000 -0.21317 -0.21428 1.09425 D29 -1.31012 -0.00026 0.00000 0.06239 0.06316 -1.24696 D30 0.82155 -0.00004 0.00000 0.07533 0.07598 0.89753 D31 2.72885 -0.00021 0.00000 0.04853 0.04840 2.77725 D32 1.27216 0.00143 0.00000 0.00572 0.00578 1.27795 D33 -1.83641 0.00185 0.00000 0.00223 0.00228 -1.83413 D34 -0.33794 0.00055 0.00000 -0.00677 -0.00570 -0.34363 D35 -1.42960 0.00130 0.00000 0.04125 0.04226 -1.38734 D36 1.72047 0.00042 0.00000 0.04510 0.04559 1.76606 D37 -2.04825 0.00003 0.00000 -0.03391 -0.03331 -2.08156 D38 -3.13992 0.00078 0.00000 0.01411 0.01465 -3.12527 D39 0.01015 -0.00010 0.00000 0.01796 0.01798 0.02814 D40 1.05754 -0.00041 0.00000 -0.03008 -0.02948 1.02806 D41 -0.03413 0.00034 0.00000 0.01794 0.01848 -0.01565 D42 3.11595 -0.00054 0.00000 0.02179 0.02181 3.13776 D43 -0.35918 0.00022 0.00000 -0.02129 -0.02003 -0.37921 D44 1.05692 -0.00095 0.00000 -0.05077 -0.05068 1.00624 D45 -2.09252 -0.00014 0.00000 -0.05434 -0.05378 -2.14630 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.224874 0.001800 NO RMS Displacement 0.054697 0.001200 NO Predicted change in Energy=-8.306499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969284 1.570235 -0.244474 2 6 0 -1.087626 0.277335 -0.534664 3 6 0 -0.322893 -0.808172 0.057139 4 6 0 0.971281 -1.042995 -0.152817 5 1 0 -0.263102 1.963851 0.497079 6 1 0 -1.610009 2.319901 -0.729212 7 1 0 -1.845780 -0.066412 -1.263948 8 1 0 -0.928467 -1.496769 0.675003 9 1 0 1.620728 -0.397478 -0.764311 10 1 0 1.476771 -1.914480 0.284649 11 6 0 1.367232 1.325579 2.144177 12 1 0 1.330557 2.410969 2.300219 13 1 0 0.394675 0.813990 2.212578 14 6 0 2.485723 0.670708 1.858904 15 1 0 2.497935 -0.414244 1.691619 16 1 0 3.463426 1.164037 1.783033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330341 0.000000 3 C 2.483066 1.453745 0.000000 4 C 3.256250 2.475515 1.331957 0.000000 5 H 1.097054 2.142118 2.807354 3.314693 0.000000 6 H 1.098862 2.117264 3.472731 4.278359 1.855996 7 H 2.118062 1.106714 2.148178 3.181849 3.118983 8 H 3.202127 2.153154 1.105731 2.121377 3.528492 9 H 3.293977 2.800588 2.149677 1.101090 3.273499 10 H 4.290268 3.471521 2.124728 1.098355 4.256024 11 C 3.350345 3.781710 3.430036 3.323117 2.403812 12 H 3.531510 4.293782 4.257719 4.251627 2.447647 13 H 2.910222 3.167420 2.791457 3.062019 2.167438 14 C 4.143720 4.318881 3.649900 3.045872 3.329088 15 H 4.439394 4.276782 3.283866 2.475469 3.834786 16 H 4.891288 5.183631 4.604838 3.850882 4.022486 6 7 8 9 10 6 H 0.000000 7 H 2.456831 0.000000 8 H 4.123504 2.578162 0.000000 9 H 4.221735 3.517943 3.127053 0.000000 10 H 5.337238 4.105223 2.472252 1.849955 0.000000 11 C 4.255468 4.886349 3.923564 3.390058 3.737356 12 H 4.222876 5.378645 4.797387 4.166883 4.774244 13 H 3.865314 4.228591 3.074808 3.439874 3.511750 14 C 5.117930 5.390499 4.213819 2.961502 3.190527 15 H 5.496470 5.265380 3.734381 2.607943 2.296312 16 H 5.778161 6.243859 5.253222 3.510388 3.958436 11 12 13 14 15 11 C 0.000000 12 H 1.097162 0.000000 13 H 1.101031 1.853078 0.000000 14 C 1.327125 2.134871 2.125582 0.000000 15 H 2.123743 3.116888 2.490715 1.097841 0.000000 16 H 2.133203 2.524173 3.118378 1.097740 1.852431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422852 -1.423735 0.286555 2 6 0 -1.875706 -0.207029 -0.003887 3 6 0 -1.073893 0.926567 -0.434502 4 6 0 -0.219056 1.601486 0.332211 5 1 0 -0.365073 -1.708289 0.226063 6 1 0 -2.110799 -2.227719 0.582927 7 1 0 -2.959716 0.012214 0.036981 8 1 0 -1.274448 1.247140 -1.473565 9 1 0 0.013598 1.333639 1.374577 10 1 0 0.316863 2.484188 -0.041968 11 6 0 1.816596 -0.919860 -0.404027 12 1 0 2.037217 -1.967634 -0.164736 13 1 0 1.021860 -0.772204 -1.151598 14 6 0 2.428105 0.102496 0.180871 15 1 0 2.181573 1.144233 -0.062564 16 1 0 3.219758 -0.025116 0.930560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4665766 2.1006534 1.5480759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1425710562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001916 0.001949 -0.004483 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792727136198E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002701934 0.000340485 -0.000714044 2 6 -0.001186029 -0.001518634 -0.000523168 3 6 -0.000279641 -0.001325664 -0.002171843 4 6 0.000798045 0.000255468 -0.001326431 5 1 0.000903801 0.000608593 -0.001438096 6 1 0.000824186 0.000828690 0.000417423 7 1 0.000390302 0.000145344 -0.000394127 8 1 0.000205796 0.000188062 0.000442059 9 1 -0.002681662 -0.000764009 0.000979270 10 1 0.000038630 -0.000371776 0.000038001 11 6 0.001579296 -0.000801301 -0.000158799 12 1 0.000429941 0.000314438 0.001123436 13 1 0.000667508 0.000263085 0.001065035 14 6 -0.000208186 0.002594044 0.003081368 15 1 0.001181108 -0.000755897 -0.000000441 16 1 0.000038840 -0.000000926 -0.000419641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081368 RMS 0.001117729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170337 RMS 0.000646821 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00204 0.00304 0.01171 0.01418 0.01628 Eigenvalues --- 0.01651 0.01779 0.01869 0.02073 0.02277 Eigenvalues --- 0.02381 0.02621 0.02745 0.03134 0.03543 Eigenvalues --- 0.03871 0.04274 0.05182 0.05740 0.06387 Eigenvalues --- 0.06723 0.07140 0.07496 0.08113 0.08826 Eigenvalues --- 0.11963 0.12039 0.13043 0.24022 0.25028 Eigenvalues --- 0.28537 0.31587 0.34519 0.35598 0.36430 Eigenvalues --- 0.36602 0.36706 0.37094 0.45285 0.70591 Eigenvalues --- 0.71957 0.82853 Eigenvectors required to have negative eigenvalues: D27 D28 D7 D8 D13 1 0.37151 0.36395 -0.33182 -0.33027 0.25451 D11 D14 D12 D6 D5 1 0.25322 0.24432 0.24303 -0.15805 -0.15687 RFO step: Lambda0=7.095485511D-04 Lambda=-2.22696679D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.04898310 RMS(Int)= 0.00219726 Iteration 2 RMS(Cart)= 0.00182435 RMS(Int)= 0.00121962 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00121961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51398 0.00217 0.00000 0.00430 0.00422 2.51820 R2 2.07313 0.00097 0.00000 0.00709 0.00879 2.08192 R3 2.07655 -0.00010 0.00000 -0.00137 -0.00137 2.07517 R4 5.49952 0.00175 0.00000 0.15897 0.15631 5.65583 R5 2.74718 0.00050 0.00000 0.00521 0.00537 2.75255 R6 2.09139 -0.00005 0.00000 -0.00151 -0.00151 2.08987 R7 2.51703 -0.00013 0.00000 -0.00320 -0.00350 2.51353 R8 2.08953 0.00002 0.00000 -0.00037 -0.00037 2.08916 R9 2.08076 -0.00207 0.00000 -0.01314 -0.01348 2.06728 R10 2.07559 0.00033 0.00000 -0.00032 -0.00032 2.07527 R11 4.67796 0.00182 0.00000 0.09919 0.09910 4.77706 R12 4.54255 0.00100 0.00000 0.10606 0.10634 4.64888 R13 4.09586 0.00020 0.00000 0.03885 0.04136 4.13723 R14 5.59643 0.00125 0.00000 0.16936 0.16969 5.76612 R15 2.07334 0.00046 0.00000 0.00049 0.00049 2.07383 R16 2.08065 0.00025 0.00000 -0.00314 -0.00397 2.07668 R17 2.50790 -0.00125 0.00000 -0.00355 -0.00324 2.50467 R18 2.07462 0.00155 0.00000 0.00582 0.00609 2.08071 R19 2.07443 0.00006 0.00000 -0.00007 -0.00007 2.07436 A1 2.15724 0.00035 0.00000 -0.01678 -0.02009 2.13715 A2 2.11172 0.00023 0.00000 0.00963 0.00916 2.12088 A3 1.54411 0.00101 0.00000 0.01506 0.01438 1.55849 A4 2.01389 -0.00057 0.00000 0.00695 0.01076 2.02465 A5 2.53746 -0.00092 0.00000 0.01629 0.01195 2.54941 A6 2.20197 -0.00056 0.00000 -0.01097 -0.01279 2.18918 A7 2.10196 0.00022 0.00000 0.00630 0.00722 2.10919 A8 1.97871 0.00036 0.00000 0.00498 0.00584 1.98455 A9 2.18780 -0.00024 0.00000 -0.00997 -0.01015 2.17765 A10 1.98710 0.00026 0.00000 0.00447 0.00445 1.99155 A11 2.10647 0.00001 0.00000 0.00662 0.00668 2.11316 A12 2.16190 -0.00061 0.00000 -0.02014 -0.02028 2.14162 A13 2.12266 0.00027 0.00000 0.00887 0.00916 2.13182 A14 2.02305 0.00085 0.00000 0.03681 0.03506 2.05811 A15 1.99863 0.00034 0.00000 0.01128 0.01111 2.00974 A16 1.47177 -0.00050 0.00000 -0.00976 -0.00882 1.46295 A17 1.18202 0.00003 0.00000 -0.01329 -0.01284 1.16918 A18 2.50559 0.00057 0.00000 0.04803 0.04431 2.54990 A19 1.46240 0.00119 0.00000 -0.00314 -0.00400 1.45840 A20 1.38178 0.00068 0.00000 0.02245 0.02316 1.40493 A21 2.15957 -0.00039 0.00000 0.01136 0.00915 2.16872 A22 2.00567 -0.00006 0.00000 -0.00294 -0.00331 2.00237 A23 2.14945 -0.00034 0.00000 0.00080 0.00105 2.15051 A24 2.12766 0.00040 0.00000 0.00249 0.00253 2.13018 A25 1.81398 0.00032 0.00000 0.00223 0.00243 1.81641 A26 1.69332 -0.00023 0.00000 -0.01514 -0.01605 1.67727 A27 1.06080 -0.00047 0.00000 -0.04388 -0.04330 1.01749 A28 1.94015 0.00035 0.00000 0.03697 0.03681 1.97697 A29 2.12915 0.00036 0.00000 -0.00851 -0.01008 2.11907 A30 2.14567 -0.00026 0.00000 0.00554 0.00616 2.15184 A31 2.00831 -0.00010 0.00000 0.00317 0.00393 2.01224 A32 1.93658 0.00020 0.00000 0.03250 0.03186 1.96844 D1 -0.00413 0.00036 0.00000 -0.00996 -0.00696 -0.01109 D2 3.09961 0.00070 0.00000 0.00115 0.00420 3.10381 D3 -3.11666 -0.00015 0.00000 -0.00145 -0.00083 -3.11748 D4 -0.01291 0.00019 0.00000 0.00966 0.01033 -0.00258 D5 -0.31021 0.00015 0.00000 0.07356 0.07214 -0.23806 D6 2.79353 0.00049 0.00000 0.08467 0.08330 2.87684 D7 -0.07210 -0.00050 0.00000 0.17359 0.17385 0.10176 D8 3.04192 0.00000 0.00000 0.16559 0.16805 -3.07322 D9 2.14013 -0.00044 0.00000 -0.00056 0.00040 2.14053 D10 -1.52085 0.00090 0.00000 0.11239 0.11281 -1.40804 D11 -1.22670 0.00080 0.00000 -0.06603 -0.06438 -1.29109 D12 1.97948 0.00024 0.00000 -0.08642 -0.08547 1.89401 D13 1.95044 0.00048 0.00000 -0.07652 -0.07491 1.87554 D14 -1.12656 -0.00008 0.00000 -0.09691 -0.09599 -1.22255 D15 0.06034 -0.00018 0.00000 -0.02698 -0.02652 0.03382 D16 -3.08339 0.00001 0.00000 -0.01770 -0.01825 -3.10164 D17 1.82606 -0.00058 0.00000 -0.02416 -0.02466 1.80140 D18 3.13323 0.00041 0.00000 -0.00542 -0.00419 3.12905 D19 -0.01049 0.00061 0.00000 0.00386 0.00408 -0.00641 D20 -1.38424 0.00002 0.00000 -0.00261 -0.00232 -1.38656 D21 1.74229 0.00054 0.00000 0.03474 0.03372 1.77601 D22 -1.39730 0.00036 0.00000 0.02605 0.02598 -1.37132 D23 -0.30897 -0.00001 0.00000 0.00122 0.00186 -0.30712 D24 -1.12078 0.00024 0.00000 0.08390 0.08495 -1.03584 D25 1.06181 -0.00053 0.00000 0.06405 0.06476 1.12657 D26 -3.13703 0.00011 0.00000 0.08657 0.08687 -3.05016 D27 -3.04555 0.00011 0.00000 -0.13987 -0.14012 3.09751 D28 1.09425 0.00015 0.00000 -0.15822 -0.15948 0.93477 D29 -1.24696 -0.00081 0.00000 0.03944 0.03965 -1.20731 D30 0.89753 -0.00015 0.00000 0.04783 0.04843 0.94596 D31 2.77725 -0.00053 0.00000 0.02440 0.02434 2.80159 D32 1.27795 0.00065 0.00000 0.01788 0.01796 1.29591 D33 -1.83413 0.00066 0.00000 0.00492 0.00503 -1.82911 D34 -0.34363 -0.00019 0.00000 -0.00975 -0.00926 -0.35289 D35 -1.38734 0.00060 0.00000 0.05087 0.05080 -1.33655 D36 1.76606 -0.00005 0.00000 0.02887 0.02887 1.79494 D37 -2.08156 -0.00059 0.00000 -0.05131 -0.05082 -2.13238 D38 -3.12527 0.00020 0.00000 0.00931 0.00924 -3.11603 D39 0.02814 -0.00045 0.00000 -0.01269 -0.01269 0.01545 D40 1.02806 -0.00060 0.00000 -0.03734 -0.03685 0.99121 D41 -0.01565 0.00019 0.00000 0.02328 0.02321 0.00756 D42 3.13776 -0.00046 0.00000 0.00128 0.00128 3.13904 D43 -0.37921 0.00052 0.00000 -0.00906 -0.00873 -0.38795 D44 1.00624 -0.00039 0.00000 -0.05637 -0.05635 0.94989 D45 -2.14630 0.00022 0.00000 -0.03597 -0.03605 -2.18235 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.191597 0.001800 NO RMS Displacement 0.049565 0.001200 NO Predicted change in Energy=-8.255272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998208 1.562084 -0.258063 2 6 0 -1.096742 0.272749 -0.580026 3 6 0 -0.356633 -0.813339 0.047904 4 6 0 0.934967 -1.063634 -0.147798 5 1 0 -0.333444 1.922123 0.543317 6 1 0 -1.605133 2.327178 -0.760233 7 1 0 -1.799044 -0.063557 -1.365337 8 1 0 -0.973526 -1.467324 0.691298 9 1 0 1.567320 -0.441266 -0.787744 10 1 0 1.442063 -1.917877 0.320324 11 6 0 1.405931 1.323118 2.176649 12 1 0 1.343619 2.402305 2.365884 13 1 0 0.448343 0.788351 2.245233 14 6 0 2.536802 0.704039 1.869096 15 1 0 2.561190 -0.377044 1.661714 16 1 0 3.503661 1.218151 1.792755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332574 0.000000 3 C 2.479489 1.456586 0.000000 4 C 3.262472 2.469936 1.330104 0.000000 5 H 1.101703 2.136576 2.780058 3.316813 0.000000 6 H 1.098135 2.124056 3.474864 4.280746 1.865611 7 H 2.123700 1.105913 2.154059 3.155530 3.119914 8 H 3.174776 2.158541 1.105536 2.123533 3.452528 9 H 3.297864 2.765898 2.130338 1.093958 3.312134 10 H 4.289473 3.472031 2.128268 1.098187 4.236478 11 C 3.429987 3.868579 3.493227 3.364736 2.460082 12 H 3.615968 4.378213 4.313265 4.300968 2.522868 13 H 2.992936 3.261169 2.835781 3.064841 2.189326 14 C 4.213947 4.403050 3.740474 3.123845 3.388175 15 H 4.484984 4.339135 3.362801 2.527912 3.862109 16 H 4.958929 5.261899 4.698226 3.945945 4.096346 6 7 8 9 10 6 H 0.000000 7 H 2.473735 0.000000 8 H 4.111461 2.623317 0.000000 9 H 4.210641 3.436377 3.113882 0.000000 10 H 5.336056 4.096917 2.485093 1.850374 0.000000 11 C 4.324340 4.973972 3.956595 3.453509 3.735143 12 H 4.298067 5.466151 4.811177 4.252212 4.781001 13 H 3.951908 4.337362 3.086178 3.458759 3.466471 14 C 5.167550 5.463545 4.292368 3.051298 3.235983 15 H 5.526019 5.317232 3.824216 2.644191 2.329364 16 H 5.817857 6.303571 5.335746 3.627955 4.031490 11 12 13 14 15 11 C 0.000000 12 H 1.097423 0.000000 13 H 1.098933 1.849574 0.000000 14 C 1.325412 2.134149 2.123734 0.000000 15 H 2.119041 3.114983 2.482491 1.101064 0.000000 16 H 2.135150 2.529126 3.118402 1.097705 1.857437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434313 -1.442261 0.272214 2 6 0 -1.905288 -0.221017 0.022219 3 6 0 -1.114682 0.909649 -0.444880 4 6 0 -0.264552 1.603089 0.307182 5 1 0 -0.374244 -1.707255 0.131566 6 1 0 -2.094270 -2.255672 0.601941 7 1 0 -2.981230 0.006642 0.138687 8 1 0 -1.306492 1.190967 -1.496677 9 1 0 -0.063468 1.355470 1.353601 10 1 0 0.283142 2.472545 -0.080235 11 6 0 1.880669 -0.887407 -0.411776 12 1 0 2.113278 -1.942170 -0.217594 13 1 0 1.092888 -0.720533 -1.159577 14 6 0 2.480719 0.115436 0.213495 15 1 0 2.207232 1.162883 0.012491 16 1 0 3.267842 -0.027815 0.965075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4756219 2.0150843 1.5038002 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5671122958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000263 0.001361 -0.006465 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785687302425E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001027630 -0.002985123 0.001697160 2 6 -0.000216266 0.000364782 -0.000288276 3 6 -0.003880298 0.000345790 -0.000437099 4 6 -0.000002178 -0.002282160 -0.000049908 5 1 -0.000790606 0.000798299 -0.003223342 6 1 0.001122064 0.000548925 0.000538095 7 1 0.000249913 0.000220303 -0.000101990 8 1 0.000143500 0.000227910 0.000041165 9 1 0.001967766 0.001497673 -0.001403326 10 1 -0.000163191 -0.000170718 -0.000012923 11 6 0.000482628 0.001749537 0.001038097 12 1 0.000462501 0.000314495 0.000866123 13 1 -0.000573392 -0.000410999 0.000557721 14 6 0.000657341 -0.000938756 0.000318476 15 1 0.001781681 0.000918429 0.000444868 16 1 -0.000213832 -0.000198388 0.000015160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880298 RMS 0.001185728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120295 RMS 0.000638224 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00220 0.00256 0.01140 0.01396 0.01614 Eigenvalues --- 0.01669 0.01790 0.01848 0.02024 0.02251 Eigenvalues --- 0.02354 0.02564 0.02730 0.03071 0.03490 Eigenvalues --- 0.03832 0.04238 0.05131 0.05649 0.06270 Eigenvalues --- 0.06660 0.06961 0.07458 0.08019 0.08717 Eigenvalues --- 0.11933 0.12047 0.12926 0.23357 0.24637 Eigenvalues --- 0.28148 0.31371 0.34494 0.35585 0.36416 Eigenvalues --- 0.36590 0.36695 0.37062 0.45145 0.70350 Eigenvalues --- 0.71811 0.82776 Eigenvectors required to have negative eigenvalues: D28 D27 D8 D7 D11 1 0.37688 0.37425 -0.32294 -0.30854 0.25941 D13 D12 D14 D29 D25 1 0.25407 0.24470 0.23936 -0.15432 -0.15381 RFO step: Lambda0=1.327953695D-04 Lambda=-1.49909221D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.03726421 RMS(Int)= 0.00067042 Iteration 2 RMS(Cart)= 0.00051701 RMS(Int)= 0.00033632 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00033632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51820 -0.00076 0.00000 -0.00248 -0.00258 2.51562 R2 2.08192 -0.00075 0.00000 -0.00842 -0.00799 2.07392 R3 2.07517 -0.00048 0.00000 -0.00043 -0.00043 2.07474 R4 5.65583 0.00001 0.00000 0.12979 0.12919 5.78502 R5 2.75255 -0.00073 0.00000 -0.00572 -0.00580 2.74675 R6 2.08987 -0.00015 0.00000 -0.00168 -0.00168 2.08819 R7 2.51353 0.00312 0.00000 -0.00022 -0.00031 2.51322 R8 2.08916 -0.00019 0.00000 -0.00131 -0.00131 2.08785 R9 2.06728 0.00242 0.00000 0.00963 0.00985 2.07713 R10 2.07527 0.00005 0.00000 -0.00032 -0.00032 2.07496 R11 4.77706 0.00174 0.00000 0.13543 0.13550 4.91256 R12 4.64888 0.00132 0.00000 0.13384 0.13400 4.78288 R13 4.13723 0.00055 0.00000 0.09109 0.09165 4.22887 R14 5.76612 0.00056 0.00000 0.14227 0.14211 5.90823 R15 2.07383 0.00043 0.00000 -0.00096 -0.00096 2.07287 R16 2.07668 0.00114 0.00000 0.00997 0.00981 2.08650 R17 2.50467 0.00136 0.00000 0.00607 0.00618 2.51085 R18 2.08071 -0.00001 0.00000 -0.00466 -0.00449 2.07622 R19 2.07436 -0.00028 0.00000 0.00065 0.00065 2.07501 A1 2.13715 0.00109 0.00000 0.01670 0.01602 2.15317 A2 2.12088 -0.00006 0.00000 0.00296 0.00283 2.12371 A3 1.55849 0.00112 0.00000 0.03002 0.02983 1.58831 A4 2.02465 -0.00101 0.00000 -0.01934 -0.01856 2.00609 A5 2.54941 -0.00090 0.00000 -0.01343 -0.01495 2.53446 A6 2.18918 -0.00044 0.00000 -0.01624 -0.01678 2.17240 A7 2.10919 0.00007 0.00000 0.00593 0.00620 2.11538 A8 1.98455 0.00038 0.00000 0.01028 0.01054 1.99509 A9 2.17765 -0.00032 0.00000 -0.01105 -0.01116 2.16649 A10 1.99155 0.00015 0.00000 0.00766 0.00769 1.99924 A11 2.11316 0.00018 0.00000 0.00375 0.00379 2.11695 A12 2.14162 0.00019 0.00000 0.00964 0.00965 2.15126 A13 2.13182 -0.00009 0.00000 -0.00366 -0.00355 2.12827 A14 2.05811 0.00035 0.00000 0.02530 0.02462 2.08273 A15 2.00974 -0.00010 0.00000 -0.00596 -0.00609 2.00365 A16 1.46295 -0.00075 0.00000 -0.01737 -0.01710 1.44585 A17 1.16918 0.00028 0.00000 -0.01391 -0.01358 1.15559 A18 2.54990 0.00021 0.00000 0.01467 0.01413 2.56403 A19 1.45840 0.00031 0.00000 0.00116 0.00112 1.45952 A20 1.40493 0.00090 0.00000 0.03464 0.03480 1.43973 A21 2.16872 -0.00051 0.00000 -0.01426 -0.01472 2.15401 A22 2.00237 0.00017 0.00000 0.01066 0.01093 2.01330 A23 2.15051 -0.00029 0.00000 -0.00147 -0.00130 2.14921 A24 2.13018 0.00012 0.00000 -0.00908 -0.00955 2.12064 A25 1.81641 0.00010 0.00000 0.00427 0.00461 1.82103 A26 1.67727 0.00028 0.00000 0.00399 0.00414 1.68141 A27 1.01749 0.00017 0.00000 -0.02038 -0.02030 0.99719 A28 1.97697 -0.00041 0.00000 0.02847 0.02856 2.00553 A29 2.11907 0.00024 0.00000 0.01982 0.01965 2.13871 A30 2.15184 -0.00006 0.00000 -0.01100 -0.01110 2.14074 A31 2.01224 -0.00018 0.00000 -0.00876 -0.00851 2.00373 A32 1.96844 0.00005 0.00000 0.00841 0.00813 1.97657 D1 -0.01109 0.00044 0.00000 0.00586 0.00632 -0.00477 D2 3.10381 0.00057 0.00000 0.00413 0.00461 3.10842 D3 -3.11748 -0.00010 0.00000 -0.00528 -0.00561 -3.12310 D4 -0.00258 0.00003 0.00000 -0.00701 -0.00732 -0.00990 D5 -0.23806 0.00009 0.00000 0.03707 0.03724 -0.20082 D6 2.87684 0.00023 0.00000 0.03535 0.03554 2.91238 D7 0.10176 -0.00044 0.00000 0.07060 0.07096 0.17271 D8 -3.07322 0.00009 0.00000 0.08154 0.08251 -2.99072 D9 2.14053 -0.00005 0.00000 -0.00281 -0.00264 2.13789 D10 -1.40804 0.00082 0.00000 0.07461 0.07383 -1.33420 D11 -1.29109 0.00048 0.00000 -0.02754 -0.02723 -1.31832 D12 1.89401 0.00014 0.00000 -0.03711 -0.03697 1.85704 D13 1.87554 0.00035 0.00000 -0.02589 -0.02561 1.84993 D14 -1.22255 0.00002 0.00000 -0.03546 -0.03535 -1.25790 D15 0.03382 0.00006 0.00000 -0.01710 -0.01720 0.01662 D16 -3.10164 -0.00006 0.00000 -0.02047 -0.02065 -3.12230 D17 1.80140 -0.00057 0.00000 -0.01511 -0.01511 1.78629 D18 3.12905 0.00042 0.00000 -0.00685 -0.00677 3.12228 D19 -0.00641 0.00029 0.00000 -0.01021 -0.01023 -0.01664 D20 -1.38656 -0.00021 0.00000 -0.00486 -0.00469 -1.39124 D21 1.77601 0.00000 0.00000 0.02161 0.02155 1.79756 D22 -1.37132 0.00012 0.00000 0.02476 0.02479 -1.34653 D23 -0.30712 0.00004 0.00000 0.00041 0.00097 -0.30615 D24 -1.03584 0.00022 0.00000 0.05453 0.05469 -0.98115 D25 1.12657 0.00009 0.00000 0.06153 0.06160 1.18817 D26 -3.05016 0.00028 0.00000 0.06962 0.06974 -2.98042 D27 3.09751 0.00032 0.00000 -0.06470 -0.06448 3.03303 D28 0.93477 0.00017 0.00000 -0.08376 -0.08350 0.85128 D29 -1.20731 0.00004 0.00000 0.02851 0.02861 -1.17870 D30 0.94596 0.00009 0.00000 0.05546 0.05575 1.00171 D31 2.80159 0.00014 0.00000 0.02471 0.02431 2.82590 D32 1.29591 0.00075 0.00000 0.02716 0.02695 1.32285 D33 -1.82911 0.00067 0.00000 0.02008 0.01978 -1.80932 D34 -0.35289 0.00086 0.00000 0.01458 0.01434 -0.33855 D35 -1.33655 0.00053 0.00000 0.04198 0.04201 -1.29454 D36 1.79494 0.00053 0.00000 0.04943 0.04930 1.84423 D37 -2.13238 0.00020 0.00000 -0.02310 -0.02322 -2.15560 D38 -3.11603 -0.00012 0.00000 0.00430 0.00445 -3.11158 D39 0.01545 -0.00013 0.00000 0.01175 0.01173 0.02718 D40 0.99121 0.00029 0.00000 -0.01531 -0.01538 0.97583 D41 0.00756 -0.00003 0.00000 0.01210 0.01229 0.01985 D42 3.13904 -0.00004 0.00000 0.01955 0.01957 -3.12457 D43 -0.38795 -0.00038 0.00000 -0.00816 -0.00755 -0.39549 D44 0.94989 -0.00004 0.00000 -0.03378 -0.03380 0.91610 D45 -2.18235 -0.00003 0.00000 -0.04063 -0.04052 -2.22288 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.111879 0.001800 NO RMS Displacement 0.037380 0.001200 NO Predicted change in Energy=-6.968905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018023 1.540337 -0.269338 2 6 0 -1.114930 0.258691 -0.615914 3 6 0 -0.391339 -0.824741 0.028524 4 6 0 0.901233 -1.074682 -0.159948 5 1 0 -0.378122 1.898067 0.547365 6 1 0 -1.599825 2.320595 -0.777373 7 1 0 -1.794529 -0.065872 -1.424541 8 1 0 -1.010961 -1.466871 0.679991 9 1 0 1.543321 -0.468226 -0.814250 10 1 0 1.408247 -1.914966 0.332502 11 6 0 1.441919 1.339919 2.215248 12 1 0 1.382198 2.415368 2.422766 13 1 0 0.487038 0.790476 2.288800 14 6 0 2.572950 0.725420 1.885764 15 1 0 2.616489 -0.347461 1.653077 16 1 0 3.535500 1.250001 1.822302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331211 0.000000 3 C 2.464761 1.453516 0.000000 4 C 3.245587 2.459818 1.329938 0.000000 5 H 1.097473 2.140948 2.771832 3.312744 0.000000 6 H 1.097905 2.124298 3.464541 4.261973 1.850951 7 H 2.125409 1.105022 2.157828 3.143887 3.122768 8 H 3.153502 2.160497 1.104841 2.125040 3.426497 9 H 3.300264 2.762978 2.140159 1.099171 3.338455 10 H 4.264753 3.462759 2.125912 1.098020 4.216219 11 C 3.502092 3.965099 3.581668 3.429897 2.530990 12 H 3.711356 4.485586 4.401833 4.368316 2.623634 13 H 3.061302 3.359533 2.913644 3.105920 2.237824 14 C 4.266573 4.480702 3.826140 3.196864 3.446047 15 H 4.524284 4.408994 3.451666 2.599617 3.902908 16 H 5.019346 5.343603 4.789808 4.033959 4.166761 6 7 8 9 10 6 H 0.000000 7 H 2.480315 0.000000 8 H 4.100680 2.646853 0.000000 9 H 4.202173 3.416956 3.123204 0.000000 10 H 5.312278 4.094402 2.484775 1.851038 0.000000 11 C 4.378323 5.069409 4.031340 3.529523 3.760338 12 H 4.375195 5.572245 4.882238 4.338128 4.808501 13 H 4.012191 4.441597 3.150854 3.511265 3.463401 14 C 5.200859 5.537069 4.370863 3.126500 3.277315 15 H 5.550038 5.385917 3.918975 2.693320 2.379251 16 H 5.854575 6.378301 5.418171 3.724579 4.094109 11 12 13 14 15 11 C 0.000000 12 H 1.096914 0.000000 13 H 1.104126 1.859982 0.000000 14 C 1.328684 2.135928 2.125488 0.000000 15 H 2.131409 3.122359 2.496719 1.098687 0.000000 16 H 2.132035 2.520982 3.117997 1.098050 1.850704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428296 -1.454526 0.264541 2 6 0 -1.934391 -0.244749 0.035563 3 6 0 -1.167133 0.888961 -0.453033 4 6 0 -0.325251 1.597732 0.293702 5 1 0 -0.373663 -1.708918 0.098768 6 1 0 -2.054604 -2.284093 0.618029 7 1 0 -3.009116 -0.036032 0.185487 8 1 0 -1.358857 1.152209 -1.508786 9 1 0 -0.123994 1.375612 1.351215 10 1 0 0.223414 2.459665 -0.108400 11 6 0 1.956223 -0.863601 -0.414047 12 1 0 2.220977 -1.912518 -0.232661 13 1 0 1.168402 -0.698729 -1.169857 14 6 0 2.524633 0.150695 0.229006 15 1 0 2.232444 1.196137 0.059332 16 1 0 3.320283 0.009596 0.972475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890780 1.9340971 1.4610903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9689895092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.001091 0.000872 -0.009254 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.780417809377E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002894868 0.000760891 -0.001047245 2 6 -0.001680434 0.001323074 -0.000102272 3 6 -0.001315616 -0.001498865 -0.000430247 4 6 0.003242197 -0.001946533 -0.000621301 5 1 0.001541422 -0.000121104 -0.000219010 6 1 0.000101535 0.000420794 -0.000143635 7 1 0.000161385 0.000191625 -0.000242986 8 1 0.000063909 0.000119316 0.000172365 9 1 -0.000870284 -0.000012823 0.000807834 10 1 0.000074000 -0.000474214 -0.000175046 11 6 0.001202115 -0.004552892 -0.000449958 12 1 -0.000012267 -0.000078906 0.000856993 13 1 0.002022001 0.002446037 -0.000131183 14 6 -0.001624668 0.003600047 0.001953585 15 1 -0.000053408 -0.000156188 0.000324395 16 1 0.000042978 -0.000020259 -0.000552291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552892 RMS 0.001377195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002918594 RMS 0.000720305 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00326 0.00177 0.01145 0.01414 0.01606 Eigenvalues --- 0.01669 0.01797 0.01846 0.02004 0.02248 Eigenvalues --- 0.02337 0.02528 0.02724 0.03035 0.03467 Eigenvalues --- 0.03810 0.04200 0.05146 0.05622 0.06274 Eigenvalues --- 0.06644 0.06835 0.07440 0.08025 0.08659 Eigenvalues --- 0.11913 0.12049 0.12883 0.23060 0.24383 Eigenvalues --- 0.27954 0.31279 0.34483 0.35579 0.36408 Eigenvalues --- 0.36589 0.36690 0.37048 0.45117 0.70275 Eigenvalues --- 0.71719 0.82765 Eigenvectors required to have negative eigenvalues: D28 D27 D8 D7 D13 1 0.38634 0.35842 -0.35105 -0.33781 0.22889 D14 D11 D12 D29 D6 1 0.22578 0.21870 0.21559 -0.15697 -0.15663 RFO step: Lambda0=7.768636833D-05 Lambda=-1.05046186D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.04780920 RMS(Int)= 0.00137610 Iteration 2 RMS(Cart)= 0.00116274 RMS(Int)= 0.00030666 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00030665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51562 0.00091 0.00000 0.00455 0.00450 2.52012 R2 2.07392 0.00097 0.00000 0.00931 0.00981 2.08373 R3 2.07474 0.00031 0.00000 -0.00102 -0.00102 2.07372 R4 5.78502 0.00157 0.00000 0.14694 0.14638 5.93140 R5 2.74675 0.00271 0.00000 0.00326 0.00326 2.75000 R6 2.08819 0.00002 0.00000 -0.00076 -0.00076 2.08743 R7 2.51322 0.00282 0.00000 -0.00463 -0.00470 2.50852 R8 2.08785 0.00000 0.00000 -0.00032 -0.00032 2.08752 R9 2.07713 -0.00070 0.00000 -0.01440 -0.01476 2.06237 R10 2.07496 0.00032 0.00000 -0.00048 -0.00048 2.07447 R11 4.91256 0.00052 0.00000 0.11621 0.11613 5.02870 R12 4.78288 0.00091 0.00000 0.10241 0.10285 4.88573 R13 4.22887 -0.00069 0.00000 0.07319 0.07332 4.30219 R14 5.90823 0.00054 0.00000 0.14259 0.14282 6.05105 R15 2.07287 0.00009 0.00000 0.00056 0.00056 2.07342 R16 2.08650 -0.00217 0.00000 -0.00598 -0.00628 2.08022 R17 2.51085 -0.00292 0.00000 -0.00283 -0.00274 2.50810 R18 2.07622 0.00079 0.00000 0.00555 0.00557 2.08179 R19 2.07501 0.00006 0.00000 -0.00034 -0.00034 2.07468 A1 2.15317 -0.00054 0.00000 -0.01941 -0.01980 2.13337 A2 2.12371 0.00020 0.00000 0.01037 0.01053 2.13425 A3 1.58831 0.00047 0.00000 0.02151 0.02164 1.60996 A4 2.00609 0.00034 0.00000 0.00900 0.00922 2.01531 A5 2.53446 -0.00049 0.00000 -0.03026 -0.03054 2.50392 A6 2.17240 -0.00008 0.00000 -0.00650 -0.00677 2.16563 A7 2.11538 -0.00013 0.00000 0.00216 0.00224 2.11763 A8 1.99509 0.00021 0.00000 0.00469 0.00478 1.99987 A9 2.16649 0.00057 0.00000 -0.01254 -0.01344 2.15305 A10 1.99924 -0.00026 0.00000 0.00693 0.00733 2.00657 A11 2.11695 -0.00029 0.00000 0.00607 0.00647 2.12341 A12 2.15126 -0.00038 0.00000 -0.02191 -0.02198 2.12928 A13 2.12827 0.00021 0.00000 0.01056 0.01081 2.13908 A14 2.08273 -0.00037 0.00000 0.03844 0.03901 2.12174 A15 2.00365 0.00017 0.00000 0.01132 0.01110 2.01475 A16 1.44585 -0.00030 0.00000 -0.00637 -0.00645 1.43940 A17 1.15559 0.00056 0.00000 -0.01561 -0.01565 1.13994 A18 2.56403 0.00075 0.00000 0.06847 0.06848 2.63251 A19 1.45952 0.00058 0.00000 0.01744 0.01716 1.47668 A20 1.43973 0.00005 0.00000 0.04679 0.04686 1.48659 A21 2.15401 0.00067 0.00000 -0.03428 -0.03338 2.12063 A22 2.01330 -0.00068 0.00000 -0.00660 -0.00663 2.00667 A23 2.14921 -0.00042 0.00000 0.00057 0.00073 2.14994 A24 2.12064 0.00110 0.00000 0.00616 0.00592 2.12656 A25 1.82103 0.00117 0.00000 0.01627 0.01558 1.83661 A26 1.68141 0.00019 0.00000 -0.03452 -0.03403 1.64738 A27 0.99719 -0.00033 0.00000 -0.02138 -0.02158 0.97561 A28 2.00553 0.00002 0.00000 0.03321 0.03279 2.03832 A29 2.13871 0.00005 0.00000 -0.01751 -0.01819 2.12052 A30 2.14074 -0.00002 0.00000 0.00969 0.00978 2.15051 A31 2.00373 -0.00003 0.00000 0.00777 0.00812 2.01185 A32 1.97657 0.00032 0.00000 0.03345 0.03334 2.00991 D1 -0.00477 0.00011 0.00000 -0.02845 -0.02871 -0.03348 D2 3.10842 0.00040 0.00000 -0.01240 -0.01250 3.09593 D3 -3.12310 -0.00023 0.00000 -0.02629 -0.02663 3.13346 D4 -0.00990 0.00007 0.00000 -0.01024 -0.01042 -0.02032 D5 -0.20082 0.00022 0.00000 -0.02729 -0.02739 -0.22821 D6 2.91238 0.00052 0.00000 -0.01125 -0.01118 2.90120 D7 0.17271 -0.00036 0.00000 -0.01506 -0.01514 0.15758 D8 -2.99072 -0.00005 0.00000 -0.01704 -0.01704 -3.00775 D9 2.13789 -0.00065 0.00000 0.03991 0.03987 2.17776 D10 -1.33420 0.00032 0.00000 0.05550 0.05517 -1.27903 D11 -1.31832 0.00083 0.00000 0.08326 0.08329 -1.23503 D12 1.85704 0.00020 0.00000 0.06794 0.06803 1.92507 D13 1.84993 0.00056 0.00000 0.06822 0.06808 1.91801 D14 -1.25790 -0.00007 0.00000 0.05290 0.05282 -1.20508 D15 0.01662 -0.00005 0.00000 -0.03090 -0.03061 -0.01399 D16 -3.12230 -0.00042 0.00000 -0.01993 -0.01970 3.14119 D17 1.78629 -0.00103 0.00000 -0.02513 -0.02549 1.76080 D18 3.12228 0.00062 0.00000 -0.01462 -0.01438 3.10790 D19 -0.01664 0.00025 0.00000 -0.00364 -0.00347 -0.02011 D20 -1.39124 -0.00036 0.00000 -0.00884 -0.00925 -1.40050 D21 1.79756 -0.00073 0.00000 0.05078 0.05090 1.84846 D22 -1.34653 -0.00039 0.00000 0.04052 0.04072 -1.30582 D23 -0.30615 0.00002 0.00000 0.01354 0.01329 -0.29286 D24 -0.98115 0.00037 0.00000 0.00795 0.00837 -0.97278 D25 1.18817 -0.00034 0.00000 -0.01258 -0.01241 1.17576 D26 -2.98042 -0.00019 0.00000 0.01086 0.01135 -2.96908 D27 3.03303 0.00013 0.00000 0.07112 0.07095 3.10398 D28 0.85128 0.00041 0.00000 0.04736 0.04779 0.89906 D29 -1.17870 -0.00027 0.00000 -0.02354 -0.02389 -1.20259 D30 1.00171 -0.00024 0.00000 -0.01383 -0.01373 0.98798 D31 2.82590 -0.00038 0.00000 -0.02912 -0.02920 2.79670 D32 1.32285 -0.00005 0.00000 0.03676 0.03649 1.35934 D33 -1.80932 -0.00022 0.00000 0.02212 0.02182 -1.78750 D34 -0.33855 -0.00035 0.00000 0.00963 0.01024 -0.32831 D35 -1.29454 -0.00006 0.00000 0.05462 0.05460 -1.23994 D36 1.84423 -0.00017 0.00000 0.02956 0.02995 1.87419 D37 -2.15560 -0.00063 0.00000 -0.03053 -0.03034 -2.18594 D38 -3.11158 -0.00034 0.00000 0.01446 0.01401 -3.09757 D39 0.02718 -0.00045 0.00000 -0.01060 -0.01063 0.01655 D40 0.97583 -0.00045 0.00000 -0.01477 -0.01449 0.96134 D41 0.01985 -0.00016 0.00000 0.03022 0.02987 0.04971 D42 -3.12457 -0.00027 0.00000 0.00516 0.00522 -3.11935 D43 -0.39549 0.00016 0.00000 0.00965 0.00933 -0.38616 D44 0.91610 0.00012 0.00000 -0.04359 -0.04299 0.87311 D45 -2.22288 0.00022 0.00000 -0.02036 -0.02019 -2.24307 Item Value Threshold Converged? Maximum Force 0.002919 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.133746 0.001800 NO RMS Displacement 0.048268 0.001200 NO Predicted change in Energy=-5.112504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015340 1.518947 -0.311064 2 6 0 -1.158054 0.233859 -0.637624 3 6 0 -0.434591 -0.855133 0.001454 4 6 0 0.864849 -1.066854 -0.168116 5 1 0 -0.348226 1.848380 0.502752 6 1 0 -1.571104 2.317775 -0.818229 7 1 0 -1.862555 -0.083354 -1.427077 8 1 0 -1.052217 -1.517129 0.634379 9 1 0 1.474001 -0.434760 -0.816547 10 1 0 1.397664 -1.892664 0.320998 11 6 0 1.484057 1.355767 2.259010 12 1 0 1.416638 2.425494 2.493541 13 1 0 0.533237 0.804877 2.324052 14 6 0 2.619959 0.755202 1.926456 15 1 0 2.648941 -0.312452 1.656495 16 1 0 3.583909 1.278101 1.874493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333590 0.000000 3 C 2.463980 1.455240 0.000000 4 C 3.200299 2.450394 1.327450 0.000000 5 H 1.102662 2.136108 2.750953 3.228035 0.000000 6 H 1.097367 2.132120 3.468557 4.220454 1.860309 7 H 2.128527 1.104618 2.162273 3.160852 3.122343 8 H 3.180091 2.166829 1.104669 2.126474 3.440869 9 H 3.204575 2.721539 2.118622 1.091362 3.205276 10 H 4.226249 3.460166 2.129727 1.097764 4.132382 11 C 3.588718 4.077979 3.696735 3.484746 2.585415 12 H 3.821277 4.608308 4.516643 4.425538 2.722324 13 H 3.138762 3.458042 3.014430 3.134366 2.276622 14 C 4.336496 4.595616 3.953364 3.284437 3.468731 15 H 4.544476 4.478241 3.541445 2.661073 3.870830 16 H 5.097819 5.466936 4.920093 4.130902 4.203401 6 7 8 9 10 6 H 0.000000 7 H 2.494206 0.000000 8 H 4.133497 2.638551 0.000000 9 H 4.104767 3.410108 3.107810 0.000000 10 H 5.276288 4.118057 2.498230 1.850762 0.000000 11 C 4.441719 5.182482 4.162408 3.558811 3.783604 12 H 4.461617 5.693740 5.009591 4.375046 4.833921 13 H 4.073210 4.538694 3.280301 3.505011 3.469321 14 C 5.247850 5.660591 4.507530 3.202076 3.329068 15 H 5.554379 5.469414 4.024244 2.740689 2.417915 16 H 5.908116 6.512902 5.553815 3.824566 4.152923 11 12 13 14 15 11 C 0.000000 12 H 1.097209 0.000000 13 H 1.100804 1.853517 0.000000 14 C 1.327232 2.135285 2.124844 0.000000 15 H 2.122011 3.116980 2.484001 1.101637 0.000000 16 H 2.136180 2.529189 3.119719 1.097872 1.857834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420508 -1.461858 0.275629 2 6 0 -1.975824 -0.276696 0.019745 3 6 0 -1.237537 0.884683 -0.453386 4 6 0 -0.386489 1.566665 0.303412 5 1 0 -0.347090 -1.655569 0.114034 6 1 0 -2.004827 -2.316713 0.638959 7 1 0 -3.060601 -0.111281 0.146541 8 1 0 -1.448886 1.178076 -1.497199 9 1 0 -0.196862 1.300248 1.344630 10 1 0 0.164016 2.441071 -0.067322 11 6 0 2.040187 -0.824639 -0.428955 12 1 0 2.336884 -1.871378 -0.286917 13 1 0 1.246348 -0.663629 -1.174384 14 6 0 2.591620 0.183265 0.235572 15 1 0 2.244131 1.219971 0.101053 16 1 0 3.398194 0.050689 0.968501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5516360 1.8335630 1.4115236 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3627099823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.004113 0.000055 -0.010066 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777345154862E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512740 -0.002179231 0.001720350 2 6 -0.001718728 0.003322981 -0.000396019 3 6 -0.006576080 0.000115684 0.001432637 4 6 0.003952964 -0.005072602 0.000889982 5 1 -0.000224006 0.000091555 -0.002838022 6 1 -0.000061856 -0.000135975 0.000335769 7 1 0.000200724 0.000153931 -0.000088607 8 1 -0.000000699 0.000339669 -0.000130322 9 1 0.004221454 0.002780350 -0.001844964 10 1 -0.000150032 -0.000455388 -0.000288996 11 6 0.001219862 -0.001155891 0.001201232 12 1 0.000200439 0.000076777 0.000757078 13 1 0.000284895 0.001176293 -0.000677696 14 6 -0.001815109 0.000103540 -0.001079498 15 1 0.001355392 0.001099492 0.001150584 16 1 -0.000376478 -0.000261185 -0.000143509 ------------------------------------------------------------------- Cartesian Forces: Max 0.006576080 RMS 0.001843833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008027823 RMS 0.001100414 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00314 0.00057 0.01137 0.01404 0.01607 Eigenvalues --- 0.01694 0.01820 0.01890 0.02066 0.02250 Eigenvalues --- 0.02334 0.02541 0.02728 0.03042 0.03499 Eigenvalues --- 0.03812 0.04212 0.05138 0.05635 0.06293 Eigenvalues --- 0.06632 0.06796 0.07433 0.08050 0.08614 Eigenvalues --- 0.11961 0.12054 0.12983 0.22721 0.24298 Eigenvalues --- 0.27827 0.31371 0.34489 0.35595 0.36405 Eigenvalues --- 0.36586 0.36688 0.37049 0.45127 0.70310 Eigenvalues --- 0.71953 0.82764 Eigenvectors required to have negative eigenvalues: D28 D8 D7 D27 D14 1 0.38536 -0.37852 -0.35924 0.35627 0.22172 D13 D12 D11 D6 D24 1 0.21540 0.20861 0.20230 -0.15977 -0.15117 RFO step: Lambda0=3.372707522D-05 Lambda=-1.47361314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.04163333 RMS(Int)= 0.00104192 Iteration 2 RMS(Cart)= 0.00067762 RMS(Int)= 0.00026216 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00026216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52012 -0.00167 0.00000 -0.00573 -0.00585 2.51427 R2 2.08373 -0.00069 0.00000 -0.00799 -0.00774 2.07599 R3 2.07372 -0.00022 0.00000 -0.00062 -0.00062 2.07310 R4 5.93140 -0.00012 0.00000 0.12422 0.12422 6.05562 R5 2.75000 0.00189 0.00000 0.00346 0.00308 2.75308 R6 2.08743 -0.00011 0.00000 -0.00104 -0.00104 2.08638 R7 2.50852 0.00803 0.00000 0.01191 0.01186 2.52038 R8 2.08752 -0.00028 0.00000 -0.00073 -0.00073 2.08680 R9 2.06237 0.00446 0.00000 0.01964 0.01988 2.08226 R10 2.07447 0.00014 0.00000 -0.00059 -0.00059 2.07388 R11 5.02870 0.00075 0.00000 0.15043 0.15059 5.17929 R12 4.88573 0.00173 0.00000 0.14539 0.14577 5.03150 R13 4.30219 -0.00025 0.00000 0.08935 0.08935 4.39155 R14 6.05105 -0.00042 0.00000 0.10485 0.10441 6.15546 R15 2.07342 0.00022 0.00000 -0.00121 -0.00121 2.07221 R16 2.08022 -0.00055 0.00000 -0.00529 -0.00532 2.07490 R17 2.50810 -0.00053 0.00000 -0.00216 -0.00211 2.50600 R18 2.08179 -0.00040 0.00000 -0.00571 -0.00558 2.07621 R19 2.07468 -0.00045 0.00000 0.00056 0.00056 2.07524 A1 2.13337 0.00052 0.00000 -0.00225 -0.00272 2.13065 A2 2.13425 -0.00044 0.00000 0.00955 0.00970 2.14395 A3 1.60996 0.00095 0.00000 0.02465 0.02491 1.63486 A4 2.01531 -0.00008 0.00000 -0.00729 -0.00698 2.00834 A5 2.50392 -0.00047 0.00000 -0.03373 -0.03407 2.46985 A6 2.16563 -0.00038 0.00000 -0.00578 -0.00668 2.15895 A7 2.11763 0.00008 0.00000 0.00270 0.00315 2.12077 A8 1.99987 0.00030 0.00000 0.00314 0.00358 2.00345 A9 2.15305 0.00061 0.00000 0.01671 0.01617 2.16922 A10 2.00657 -0.00053 0.00000 -0.00709 -0.00681 1.99976 A11 2.12341 -0.00007 0.00000 -0.00968 -0.00942 2.11399 A12 2.12928 0.00041 0.00000 0.02371 0.02387 2.15315 A13 2.13908 -0.00014 0.00000 -0.01142 -0.01153 2.12755 A14 2.12174 -0.00088 0.00000 0.01499 0.01496 2.13670 A15 2.01475 -0.00026 0.00000 -0.01225 -0.01231 2.00244 A16 1.43940 -0.00065 0.00000 -0.02627 -0.02625 1.41315 A17 1.13994 0.00087 0.00000 0.00160 0.00179 1.14173 A18 2.63251 0.00048 0.00000 0.04189 0.04196 2.67447 A19 1.47668 -0.00023 0.00000 0.01951 0.01971 1.49639 A20 1.48659 0.00040 0.00000 0.04452 0.04434 1.53092 A21 2.12063 0.00069 0.00000 -0.02358 -0.02332 2.09731 A22 2.00667 -0.00023 0.00000 0.00530 0.00549 2.01216 A23 2.14994 -0.00042 0.00000 0.00497 0.00512 2.15506 A24 2.12656 0.00065 0.00000 -0.01031 -0.01066 2.11590 A25 1.83661 0.00104 0.00000 0.02911 0.02904 1.86565 A26 1.64738 0.00091 0.00000 0.00547 0.00546 1.65284 A27 0.97561 0.00045 0.00000 -0.00443 -0.00450 0.97111 A28 2.03832 -0.00084 0.00000 0.01848 0.01871 2.05703 A29 2.12052 0.00043 0.00000 0.01944 0.01953 2.14005 A30 2.15051 -0.00012 0.00000 -0.00949 -0.00973 2.14078 A31 2.01185 -0.00030 0.00000 -0.00963 -0.00956 2.00229 A32 2.00991 -0.00015 0.00000 0.00214 0.00210 2.01201 D1 -0.03348 0.00024 0.00000 -0.02329 -0.02378 -0.05726 D2 3.09593 0.00034 0.00000 -0.01723 -0.01768 3.07825 D3 3.13346 0.00007 0.00000 -0.02379 -0.02410 3.10935 D4 -0.02032 0.00018 0.00000 -0.01774 -0.01800 -0.03832 D5 -0.22821 0.00018 0.00000 -0.02831 -0.02837 -0.25658 D6 2.90120 0.00028 0.00000 -0.02226 -0.02227 2.87893 D7 0.15758 -0.00045 0.00000 -0.03413 -0.03413 0.12345 D8 -3.00775 -0.00030 0.00000 -0.03344 -0.03361 -3.04136 D9 2.17776 -0.00013 0.00000 0.01665 0.01645 2.19421 D10 -1.27903 0.00014 0.00000 0.02687 0.02661 -1.25242 D11 -1.23503 0.00057 0.00000 0.05896 0.05868 -1.17635 D12 1.92507 0.00007 0.00000 0.06257 0.06217 1.98724 D13 1.91801 0.00047 0.00000 0.05327 0.05295 1.97095 D14 -1.20508 -0.00003 0.00000 0.05688 0.05644 -1.14864 D15 -0.01399 0.00018 0.00000 -0.01080 -0.01136 -0.02535 D16 3.14119 -0.00050 0.00000 -0.01390 -0.01429 3.12690 D17 1.76080 -0.00108 0.00000 -0.01820 -0.01846 1.74233 D18 3.10790 0.00072 0.00000 -0.01460 -0.01502 3.09288 D19 -0.02011 0.00003 0.00000 -0.01770 -0.01795 -0.03805 D20 -1.40050 -0.00055 0.00000 -0.02199 -0.02213 -1.42262 D21 1.84846 -0.00141 0.00000 0.01045 0.01015 1.85861 D22 -1.30582 -0.00077 0.00000 0.01332 0.01287 -1.29295 D23 -0.29286 -0.00003 0.00000 0.00389 0.00383 -0.28903 D24 -0.97278 0.00048 0.00000 0.00898 0.00878 -0.96400 D25 1.17576 0.00034 0.00000 0.02403 0.02394 1.19970 D26 -2.96908 0.00004 0.00000 0.02527 0.02513 -2.94395 D27 3.10398 0.00029 0.00000 0.04978 0.04970 -3.12950 D28 0.89906 0.00028 0.00000 0.02075 0.02104 0.92011 D29 -1.20259 0.00043 0.00000 0.00712 0.00681 -1.19578 D30 0.98798 0.00009 0.00000 0.02926 0.02918 1.01716 D31 2.79670 0.00035 0.00000 0.00496 0.00455 2.80125 D32 1.35934 -0.00007 0.00000 0.02371 0.02358 1.38293 D33 -1.78750 -0.00036 0.00000 0.01732 0.01718 -1.77032 D34 -0.32831 0.00099 0.00000 0.03372 0.03340 -0.29491 D35 -1.23994 -0.00006 0.00000 0.04261 0.04258 -1.19736 D36 1.87419 0.00060 0.00000 0.05752 0.05729 1.93147 D37 -2.18594 0.00016 0.00000 -0.01488 -0.01510 -2.20104 D38 -3.09757 -0.00088 0.00000 -0.00600 -0.00592 -3.10349 D39 0.01655 -0.00023 0.00000 0.00892 0.00879 0.02534 D40 0.96134 0.00048 0.00000 -0.00796 -0.00815 0.95319 D41 0.04971 -0.00057 0.00000 0.00092 0.00102 0.05074 D42 -3.11935 0.00009 0.00000 0.01584 0.01573 -3.10361 D43 -0.38616 -0.00081 0.00000 -0.00071 -0.00056 -0.38672 D44 0.87311 0.00054 0.00000 -0.01407 -0.01437 0.85874 D45 -2.24307 -0.00007 0.00000 -0.02783 -0.02796 -2.27103 Item Value Threshold Converged? Maximum Force 0.008028 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.142576 0.001800 NO RMS Displacement 0.041929 0.001200 NO Predicted change in Energy=-6.511538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036277 1.501478 -0.339516 2 6 0 -1.204684 0.219927 -0.654924 3 6 0 -0.461932 -0.869395 -0.035116 4 6 0 0.847374 -1.070123 -0.190866 5 1 0 -0.352092 1.820873 0.458436 6 1 0 -1.582313 2.313084 -0.836136 7 1 0 -1.938003 -0.095049 -1.417811 8 1 0 -1.075718 -1.554542 0.575857 9 1 0 1.486130 -0.436658 -0.827150 10 1 0 1.370481 -1.896988 0.306180 11 6 0 1.525095 1.385964 2.295882 12 1 0 1.468579 2.452870 2.542810 13 1 0 0.573685 0.840681 2.351238 14 6 0 2.652063 0.770552 1.964523 15 1 0 2.686921 -0.291610 1.685769 16 1 0 3.621857 1.284993 1.935799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330494 0.000000 3 C 2.458368 1.456869 0.000000 4 C 3.191139 2.467898 1.333729 0.000000 5 H 1.098566 2.128264 2.737371 3.196587 0.000000 6 H 1.097038 2.134653 3.467717 4.214955 1.852467 7 H 2.127141 1.104067 2.165697 3.196011 3.115473 8 H 3.190411 2.163376 1.104286 2.126219 3.454106 9 H 3.218182 2.775112 2.146981 1.101882 3.182490 10 H 4.214140 3.469370 2.128418 1.097452 4.100357 11 C 3.676859 4.185522 3.803744 3.560278 2.662553 12 H 3.935384 4.728411 4.627096 4.502261 2.838817 13 H 3.204494 3.547526 3.113125 3.191922 2.323906 14 C 4.409841 4.694591 4.047832 3.360161 3.520855 15 H 4.602081 4.570023 3.634633 2.740762 3.899299 16 H 5.188655 5.580476 5.020282 4.215096 4.273412 6 7 8 9 10 6 H 0.000000 7 H 2.502792 0.000000 8 H 4.148360 2.616938 0.000000 9 H 4.120256 3.491456 3.127484 0.000000 10 H 5.267692 4.143089 2.484730 1.852127 0.000000 11 C 4.508334 5.289420 4.285941 3.616186 3.841951 12 H 4.554642 5.812333 5.138259 4.439179 4.892177 13 H 4.120152 4.624921 3.407286 3.544898 3.508842 14 C 5.305944 5.766988 4.607689 3.257329 3.392391 15 H 5.600964 5.573219 4.121208 2.788853 2.492694 16 H 5.985315 6.638017 5.655052 3.893495 4.224850 11 12 13 14 15 11 C 0.000000 12 H 1.096566 0.000000 13 H 1.097988 1.853831 0.000000 14 C 1.326117 2.136643 2.115212 0.000000 15 H 2.129866 3.122666 2.488111 1.098683 0.000000 16 H 2.129852 2.523689 3.108272 1.098170 1.849945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434803 -1.464613 0.283095 2 6 0 -2.016079 -0.300761 0.004200 3 6 0 -1.288822 0.878655 -0.445847 4 6 0 -0.427474 1.563264 0.307959 5 1 0 -0.357990 -1.628132 0.139625 6 1 0 -1.992474 -2.335467 0.649304 7 1 0 -3.107868 -0.164431 0.095712 8 1 0 -1.519062 1.193793 -1.478864 9 1 0 -0.204219 1.308508 1.356482 10 1 0 0.109902 2.439731 -0.076011 11 6 0 2.115065 -0.818865 -0.424530 12 1 0 2.439451 -1.857092 -0.285557 13 1 0 1.313969 -0.672349 -1.160979 14 6 0 2.645653 0.206759 0.227512 15 1 0 2.286142 1.237487 0.103183 16 1 0 3.470912 0.091317 0.942772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561490 1.7502526 1.3606479 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6411774982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000586 0.000095 -0.005507 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.774365940982E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001058088 0.001997168 0.001549742 2 6 0.001267570 -0.002355985 -0.001437662 3 6 0.001206884 -0.000311537 -0.001031977 4 6 -0.001056268 0.000560541 -0.001430416 5 1 0.002169379 0.000987732 -0.000718769 6 1 -0.001086205 -0.000455712 0.000169151 7 1 0.000295059 -0.000117283 -0.000364253 8 1 0.000064054 0.000130553 0.000481835 9 1 -0.002193527 -0.000446368 0.002600565 10 1 0.000003202 -0.000844145 -0.000440135 11 6 0.000551454 -0.002466675 0.000982424 12 1 0.000319598 0.000255669 0.000631762 13 1 -0.002190475 0.001143088 -0.000702200 14 6 0.001791722 0.002373666 -0.000175978 15 1 -0.000233738 -0.000450285 0.000641903 16 1 0.000149378 -0.000000427 -0.000755991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600565 RMS 0.001192575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486432 RMS 0.000623356 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00535 -0.00026 0.01129 0.01403 0.01607 Eigenvalues --- 0.01705 0.01827 0.01889 0.02114 0.02249 Eigenvalues --- 0.02330 0.02555 0.02727 0.03160 0.03534 Eigenvalues --- 0.03805 0.04457 0.05166 0.05648 0.06430 Eigenvalues --- 0.06630 0.06769 0.07425 0.08076 0.08615 Eigenvalues --- 0.11989 0.12054 0.13067 0.22501 0.24252 Eigenvalues --- 0.27699 0.31534 0.34511 0.35603 0.36403 Eigenvalues --- 0.36585 0.36685 0.37059 0.45208 0.70376 Eigenvalues --- 0.72338 0.82816 Eigenvectors required to have negative eigenvalues: D28 D27 D8 D7 D13 1 0.36059 0.35334 -0.32216 -0.31115 0.24061 D14 D11 D12 R13 R11 1 0.23921 0.22502 0.22363 0.19744 0.18966 RFO step: Lambda0=1.712119726D-04 Lambda=-8.47920028D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04196499 RMS(Int)= 0.00115718 Iteration 2 RMS(Cart)= 0.00083886 RMS(Int)= 0.00049574 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00049574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51427 0.00249 0.00000 0.00416 0.00407 2.51834 R2 2.07599 0.00094 0.00000 0.00476 0.00555 2.08153 R3 2.07310 0.00013 0.00000 -0.00070 -0.00070 2.07240 R4 6.05562 0.00001 0.00000 0.13144 0.13036 6.18597 R5 2.75308 -0.00046 0.00000 0.00450 0.00452 2.75760 R6 2.08638 0.00009 0.00000 -0.00044 -0.00044 2.08594 R7 2.52038 -0.00235 0.00000 -0.00253 -0.00265 2.51773 R8 2.08680 0.00015 0.00000 0.00015 0.00015 2.08695 R9 2.08226 -0.00229 0.00000 -0.01090 -0.01097 2.07128 R10 2.07388 0.00044 0.00000 -0.00021 -0.00021 2.07368 R11 5.17929 0.00091 0.00000 0.13322 0.13311 5.31240 R12 5.03150 0.00020 0.00000 0.14284 0.14265 5.17414 R13 4.39155 -0.00029 0.00000 0.06339 0.06473 4.45628 R14 6.15546 0.00006 0.00000 0.13814 0.13834 6.29380 R15 2.07221 0.00037 0.00000 0.00122 0.00122 2.07343 R16 2.07490 0.00115 0.00000 -0.00257 -0.00285 2.07205 R17 2.50600 0.00031 0.00000 -0.00404 -0.00388 2.50211 R18 2.07621 0.00091 0.00000 0.00534 0.00545 2.08166 R19 2.07524 0.00015 0.00000 -0.00025 -0.00025 2.07499 A1 2.13065 0.00014 0.00000 -0.01440 -0.01517 2.11549 A2 2.14395 -0.00035 0.00000 -0.00044 -0.00063 2.14332 A3 1.63486 0.00000 0.00000 0.01848 0.01803 1.65290 A4 2.00834 0.00022 0.00000 0.01514 0.01601 2.02435 A5 2.46985 0.00035 0.00000 -0.00226 -0.00363 2.46623 A6 2.15895 0.00028 0.00000 -0.00216 -0.00270 2.15625 A7 2.12077 0.00000 0.00000 0.00171 0.00198 2.12276 A8 2.00345 -0.00028 0.00000 0.00045 0.00072 2.00417 A9 2.16922 -0.00030 0.00000 -0.00244 -0.00231 2.16691 A10 1.99976 0.00023 0.00000 0.00024 0.00016 1.99992 A11 2.11399 0.00007 0.00000 0.00233 0.00227 2.11626 A12 2.15315 -0.00046 0.00000 -0.00906 -0.00871 2.14445 A13 2.12755 0.00016 0.00000 0.00431 0.00411 2.13166 A14 2.13670 0.00071 0.00000 0.02479 0.02363 2.16033 A15 2.00244 0.00030 0.00000 0.00474 0.00460 2.00704 A16 1.41315 -0.00065 0.00000 -0.03227 -0.03178 1.38138 A17 1.14173 0.00043 0.00000 0.01411 0.01421 1.15594 A18 2.67447 -0.00043 0.00000 0.03465 0.03375 2.70822 A19 1.49639 0.00130 0.00000 0.02544 0.02517 1.52156 A20 1.53092 0.00017 0.00000 0.03530 0.03531 1.56624 A21 2.09731 -0.00029 0.00000 -0.00793 -0.00832 2.08898 A22 2.01216 -0.00011 0.00000 -0.00830 -0.00807 2.00409 A23 2.15506 -0.00038 0.00000 -0.00304 -0.00285 2.15221 A24 2.11590 0.00049 0.00000 0.01131 0.01089 2.12679 A25 1.86565 0.00009 0.00000 0.02598 0.02638 1.89202 A26 1.65284 -0.00034 0.00000 -0.00887 -0.00931 1.64353 A27 0.97111 -0.00042 0.00000 -0.03716 -0.03693 0.93418 A28 2.05703 0.00034 0.00000 0.03222 0.03206 2.08909 A29 2.14005 -0.00034 0.00000 -0.01209 -0.01276 2.12729 A30 2.14078 0.00023 0.00000 0.00627 0.00634 2.14713 A31 2.00229 0.00010 0.00000 0.00572 0.00629 2.00857 A32 2.01201 0.00039 0.00000 0.03141 0.03120 2.04320 D1 -0.05726 0.00076 0.00000 0.01040 0.01188 -0.04538 D2 3.07825 0.00057 0.00000 0.00978 0.01132 3.08956 D3 3.10935 0.00027 0.00000 -0.00522 -0.00512 3.10423 D4 -0.03832 0.00007 0.00000 -0.00583 -0.00569 -0.04401 D5 -0.25658 0.00035 0.00000 0.04469 0.04419 -0.21238 D6 2.87893 0.00015 0.00000 0.04407 0.04362 2.92256 D7 0.12345 -0.00055 0.00000 0.09113 0.09113 0.21457 D8 -3.04136 -0.00010 0.00000 0.10544 0.10684 -2.93452 D9 2.19421 -0.00095 0.00000 -0.00595 -0.00562 2.18860 D10 -1.25242 -0.00104 0.00000 0.06371 0.06312 -1.18930 D11 -1.17635 -0.00016 0.00000 -0.02578 -0.02494 -1.20129 D12 1.98724 -0.00023 0.00000 -0.03265 -0.03211 1.95513 D13 1.97095 0.00002 0.00000 -0.02521 -0.02441 1.94654 D14 -1.14864 -0.00005 0.00000 -0.03208 -0.03158 -1.18022 D15 -0.02535 0.00026 0.00000 -0.00488 -0.00462 -0.02997 D16 3.12690 0.00054 0.00000 -0.00500 -0.00515 3.12175 D17 1.74233 -0.00046 0.00000 -0.03824 -0.03830 1.70403 D18 3.09288 0.00034 0.00000 0.00240 0.00297 3.09585 D19 -0.03805 0.00062 0.00000 0.00227 0.00244 -0.03562 D20 -1.42262 -0.00038 0.00000 -0.03096 -0.03071 -1.45333 D21 1.85861 0.00035 0.00000 0.01181 0.01157 1.87018 D22 -1.29295 0.00009 0.00000 0.01193 0.01206 -1.28088 D23 -0.28903 0.00004 0.00000 0.00572 0.00591 -0.28312 D24 -0.96400 0.00006 0.00000 0.07100 0.07172 -0.89229 D25 1.19970 -0.00076 0.00000 0.04466 0.04517 1.24487 D26 -2.94395 -0.00019 0.00000 0.06436 0.06425 -2.87970 D27 -3.12950 -0.00016 0.00000 -0.06621 -0.06616 3.08752 D28 0.92011 0.00030 0.00000 -0.08422 -0.08443 0.83567 D29 -1.19578 -0.00037 0.00000 0.03240 0.03220 -1.16358 D30 1.01716 -0.00036 0.00000 0.03916 0.03952 1.05668 D31 2.80125 -0.00059 0.00000 0.01300 0.01259 2.81385 D32 1.38293 0.00041 0.00000 0.02766 0.02774 1.41067 D33 -1.77032 0.00084 0.00000 0.02499 0.02519 -1.74513 D34 -0.29491 -0.00085 0.00000 -0.00917 -0.00902 -0.30393 D35 -1.19736 -0.00020 0.00000 0.03921 0.03899 -1.15837 D36 1.93147 -0.00056 0.00000 0.02967 0.02958 1.96105 D37 -2.20104 -0.00053 0.00000 -0.05124 -0.05100 -2.25204 D38 -3.10349 0.00013 0.00000 -0.00286 -0.00299 -3.10648 D39 0.02534 -0.00023 0.00000 -0.01240 -0.01240 0.01294 D40 0.95319 -0.00100 0.00000 -0.04832 -0.04820 0.90498 D41 0.05074 -0.00035 0.00000 0.00007 -0.00019 0.05054 D42 -3.10361 -0.00071 0.00000 -0.00948 -0.00960 -3.11322 D43 -0.38672 0.00050 0.00000 -0.00406 -0.00393 -0.39065 D44 0.85874 -0.00009 0.00000 -0.03982 -0.03986 0.81888 D45 -2.27103 0.00025 0.00000 -0.03100 -0.03116 -2.30219 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.147544 0.001800 NO RMS Displacement 0.042423 0.001200 NO Predicted change in Energy=-2.891602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063524 1.492167 -0.355167 2 6 0 -1.221208 0.212250 -0.691160 3 6 0 -0.495377 -0.883272 -0.056779 4 6 0 0.813042 -1.092935 -0.195244 5 1 0 -0.391628 1.788087 0.465985 6 1 0 -1.590143 2.309018 -0.863213 7 1 0 -1.928887 -0.096082 -1.480189 8 1 0 -1.122248 -1.557332 0.553382 9 1 0 1.452332 -0.465923 -0.827339 10 1 0 1.328942 -1.917775 0.312344 11 6 0 1.569428 1.395738 2.336058 12 1 0 1.502401 2.453215 2.620887 13 1 0 0.620965 0.847059 2.376495 14 6 0 2.702510 0.807693 1.984676 15 1 0 2.737539 -0.247861 1.671576 16 1 0 3.667025 1.332009 1.962663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332646 0.000000 3 C 2.460597 1.459259 0.000000 4 C 3.198411 2.467309 1.332326 0.000000 5 H 1.101501 2.123782 2.724006 3.191981 0.000000 6 H 1.096669 2.135920 3.469808 4.218384 1.864022 7 H 2.130039 1.103832 2.168114 3.187942 3.114620 8 H 3.182508 2.165663 1.104364 2.126371 3.425387 9 H 3.222825 2.761572 2.135771 1.096075 3.186446 10 H 4.218670 3.470921 2.129457 1.097342 4.088689 11 C 3.766222 4.283964 3.896534 3.629477 2.738038 12 H 4.045303 4.838349 4.721562 4.580501 2.945053 13 H 3.273476 3.634156 3.187646 3.227122 2.358162 14 C 4.486244 4.786461 4.153719 3.454638 3.583474 15 H 4.645801 4.633130 3.720578 2.811201 3.923037 16 H 5.270301 5.673751 5.129445 4.322283 4.349794 6 7 8 9 10 6 H 0.000000 7 H 2.505976 0.000000 8 H 4.144192 2.630842 0.000000 9 H 4.118039 3.463472 3.118658 0.000000 10 H 5.269609 4.140675 2.489247 1.849859 0.000000 11 C 4.588279 5.387716 4.375349 3.672408 3.890067 12 H 4.660855 5.923806 5.219947 4.518200 4.946211 13 H 4.185933 4.718610 3.484771 3.560850 3.522252 14 C 5.365754 5.854224 4.719186 3.330536 3.480166 15 H 5.629531 5.633133 4.226467 2.818489 2.572988 16 H 6.047969 6.723608 5.768145 3.990180 4.330274 11 12 13 14 15 11 C 0.000000 12 H 1.097213 0.000000 13 H 1.096480 1.848349 0.000000 14 C 1.324062 2.133722 2.118467 0.000000 15 H 2.123073 3.118103 2.485085 1.101568 0.000000 16 H 2.131524 2.525066 3.112059 1.098035 1.855981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447142 -1.481677 0.273385 2 6 0 -2.046248 -0.318312 0.021198 3 6 0 -1.338195 0.868327 -0.447832 4 6 0 -0.476087 1.565712 0.290758 5 1 0 -0.368654 -1.618513 0.096064 6 1 0 -1.985620 -2.356169 0.658078 7 1 0 -3.134714 -0.187840 0.150288 8 1 0 -1.580992 1.169393 -1.482254 9 1 0 -0.247407 1.315507 1.333103 10 1 0 0.052281 2.443625 -0.101998 11 6 0 2.187182 -0.791339 -0.433407 12 1 0 2.537019 -1.826754 -0.336420 13 1 0 1.376143 -0.645268 -1.156696 14 6 0 2.704577 0.218043 0.249667 15 1 0 2.313465 1.243761 0.158084 16 1 0 3.533954 0.097727 0.959132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5498804 1.6739931 1.3142197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9996691790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000805 0.000462 -0.005742 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773139109109E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001046930 -0.001938664 0.001700768 2 6 0.001828088 -0.001118268 -0.000290768 3 6 -0.001819450 0.001243774 -0.000717258 4 6 -0.001650973 -0.001119922 0.000075747 5 1 0.000236195 0.001788326 -0.002002904 6 1 -0.000875690 -0.000273340 0.000976551 7 1 0.000292213 -0.000072487 -0.000207222 8 1 0.000028170 0.000168358 0.000247013 9 1 0.000896564 0.001522990 0.000348427 10 1 -0.000074770 -0.000878473 -0.000403338 11 6 -0.001030175 0.001117064 0.002238124 12 1 0.000368334 0.000344625 0.000477942 13 1 -0.002533455 0.000023771 -0.000811342 14 6 0.002563979 -0.001580640 -0.002270842 15 1 0.000803688 0.001051596 0.001003370 16 1 -0.000079648 -0.000278709 -0.000364269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563979 RMS 0.001184391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003223022 RMS 0.000596234 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00534 0.00006 0.01100 0.01403 0.01597 Eigenvalues --- 0.01699 0.01807 0.01836 0.02130 0.02236 Eigenvalues --- 0.02318 0.02526 0.02721 0.03111 0.03517 Eigenvalues --- 0.03777 0.04430 0.05135 0.05584 0.06362 Eigenvalues --- 0.06592 0.06640 0.07397 0.08050 0.08564 Eigenvalues --- 0.11974 0.12053 0.13014 0.21944 0.23963 Eigenvalues --- 0.27309 0.31519 0.34501 0.35598 0.36393 Eigenvalues --- 0.36581 0.36680 0.37051 0.45160 0.70270 Eigenvalues --- 0.72281 0.82769 Eigenvectors required to have negative eigenvalues: D28 D27 D8 D7 D13 1 0.34671 0.34158 -0.29723 -0.28797 0.23488 D14 R11 D11 R13 D12 1 0.23113 0.22694 0.22050 0.21788 0.21676 RFO step: Lambda0=1.588108729D-04 Lambda=-6.26907869D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.04489513 RMS(Int)= 0.00192218 Iteration 2 RMS(Cart)= 0.00113278 RMS(Int)= 0.00051714 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00051710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51834 -0.00009 0.00000 -0.00369 -0.00361 2.51473 R2 2.08153 -0.00023 0.00000 -0.00944 -0.00915 2.07239 R3 2.07240 -0.00024 0.00000 0.00120 0.00120 2.07360 R4 6.18597 -0.00111 0.00000 0.10009 0.09975 6.28573 R5 2.75760 -0.00215 0.00000 -0.00486 -0.00483 2.75277 R6 2.08594 -0.00002 0.00000 0.00035 0.00035 2.08629 R7 2.51773 -0.00009 0.00000 0.00161 0.00154 2.51927 R8 2.08695 0.00002 0.00000 -0.00020 -0.00020 2.08675 R9 2.07128 0.00121 0.00000 0.00896 0.00906 2.08034 R10 2.07368 0.00044 0.00000 0.00010 0.00010 2.07377 R11 5.31240 0.00120 0.00000 0.14800 0.14830 5.46070 R12 5.17414 0.00051 0.00000 0.16612 0.16635 5.34049 R13 4.45628 0.00023 0.00000 0.08387 0.08393 4.54021 R14 6.29380 -0.00045 0.00000 0.11403 0.11352 6.40732 R15 2.07343 0.00043 0.00000 0.00005 0.00005 2.07349 R16 2.07205 0.00172 0.00000 0.00745 0.00761 2.07966 R17 2.50211 0.00322 0.00000 0.00463 0.00467 2.50678 R18 2.08166 -0.00047 0.00000 -0.00595 -0.00553 2.07613 R19 2.07499 -0.00020 0.00000 0.00026 0.00026 2.07525 A1 2.11549 0.00106 0.00000 0.02085 0.01937 2.13485 A2 2.14332 -0.00033 0.00000 0.00049 0.00073 2.14405 A3 1.65290 0.00023 0.00000 0.02343 0.02307 1.67597 A4 2.02435 -0.00073 0.00000 -0.02134 -0.02010 2.00425 A5 2.46623 0.00002 0.00000 -0.01365 -0.01467 2.45156 A6 2.15625 0.00036 0.00000 -0.00083 -0.00233 2.15392 A7 2.12276 -0.00006 0.00000 -0.00016 0.00056 2.12332 A8 2.00417 -0.00030 0.00000 0.00092 0.00165 2.00581 A9 2.16691 -0.00046 0.00000 -0.00107 -0.00153 2.16538 A10 1.99992 0.00022 0.00000 0.00054 0.00077 2.00069 A11 2.11626 0.00025 0.00000 0.00054 0.00077 2.11703 A12 2.14445 -0.00008 0.00000 0.00331 0.00313 2.14757 A13 2.13166 -0.00001 0.00000 -0.00317 -0.00330 2.12836 A14 2.16033 0.00050 0.00000 0.01021 0.00927 2.16960 A15 2.00704 0.00009 0.00000 -0.00012 0.00019 2.00723 A16 1.38138 -0.00070 0.00000 -0.03935 -0.03892 1.34245 A17 1.15594 0.00053 0.00000 0.02997 0.03035 1.18629 A18 2.70822 -0.00101 0.00000 -0.01742 -0.01904 2.68918 A19 1.52156 0.00057 0.00000 0.02346 0.02351 1.54507 A20 1.56624 0.00045 0.00000 0.03010 0.03065 1.59689 A21 2.08898 -0.00063 0.00000 -0.00542 -0.00602 2.08297 A22 2.00409 0.00035 0.00000 0.00820 0.00850 2.01259 A23 2.15221 -0.00007 0.00000 -0.00397 -0.00400 2.14821 A24 2.12679 -0.00027 0.00000 -0.00413 -0.00443 2.12236 A25 1.89202 -0.00015 0.00000 0.02598 0.02567 1.91769 A26 1.64353 0.00003 0.00000 0.01659 0.01608 1.65962 A27 0.93418 0.00011 0.00000 -0.02597 -0.02568 0.90850 A28 2.08909 -0.00022 0.00000 0.02298 0.02284 2.11193 A29 2.12729 -0.00001 0.00000 0.01570 0.01528 2.14257 A30 2.14713 0.00016 0.00000 -0.00722 -0.00721 2.13992 A31 2.00857 -0.00015 0.00000 -0.00822 -0.00791 2.00067 A32 2.04320 0.00014 0.00000 0.01296 0.01235 2.05556 D1 -0.04538 0.00049 0.00000 0.02924 0.02840 -0.01698 D2 3.08956 0.00023 0.00000 0.01691 0.01601 3.10557 D3 3.10423 0.00057 0.00000 0.02990 0.02975 3.13399 D4 -0.04401 0.00031 0.00000 0.01757 0.01736 -0.02665 D5 -0.21238 0.00026 0.00000 0.07103 0.07217 -0.14022 D6 2.92256 0.00000 0.00000 0.05870 0.05977 2.98233 D7 0.21457 -0.00033 0.00000 0.12257 0.12301 0.33759 D8 -2.93452 -0.00041 0.00000 0.12204 0.12184 -2.81268 D9 2.18860 -0.00031 0.00000 -0.02828 -0.02898 2.15962 D10 -1.18930 -0.00080 0.00000 0.03192 0.03192 -1.15739 D11 -1.20129 -0.00032 0.00000 -0.07072 -0.07062 -1.27192 D12 1.95513 -0.00026 0.00000 -0.07140 -0.07167 1.88346 D13 1.94654 -0.00007 0.00000 -0.05915 -0.05899 1.88755 D14 -1.18022 -0.00001 0.00000 -0.05983 -0.06003 -1.24026 D15 -0.02997 0.00029 0.00000 0.00727 0.00683 -0.02314 D16 3.12175 0.00057 0.00000 0.00461 0.00410 3.12585 D17 1.70403 -0.00039 0.00000 -0.03843 -0.03910 1.66493 D18 3.09585 0.00023 0.00000 0.00799 0.00795 3.10379 D19 -0.03562 0.00050 0.00000 0.00533 0.00521 -0.03040 D20 -1.45333 -0.00045 0.00000 -0.03771 -0.03799 -1.49132 D21 1.87018 0.00023 0.00000 -0.01058 -0.01073 1.85944 D22 -1.28088 -0.00002 0.00000 -0.00812 -0.00820 -1.28908 D23 -0.28312 0.00010 0.00000 0.00192 0.00232 -0.28081 D24 -0.89229 0.00016 0.00000 0.08589 0.08614 -0.80615 D25 1.24487 -0.00031 0.00000 0.06555 0.06569 1.31056 D26 -2.87970 -0.00002 0.00000 0.07556 0.07491 -2.80479 D27 3.08752 0.00003 0.00000 -0.12881 -0.12798 2.95954 D28 0.83567 0.00008 0.00000 -0.14340 -0.14286 0.69281 D29 -1.16358 -0.00012 0.00000 0.04475 0.04528 -1.11830 D30 1.05668 -0.00021 0.00000 0.06334 0.06388 1.12056 D31 2.81385 -0.00022 0.00000 0.02623 0.02600 2.83985 D32 1.41067 0.00061 0.00000 0.02428 0.02417 1.43484 D33 -1.74513 0.00096 0.00000 0.03211 0.03216 -1.71297 D34 -0.30393 0.00016 0.00000 -0.00501 -0.00439 -0.30832 D35 -1.15837 -0.00001 0.00000 0.02204 0.02269 -1.13568 D36 1.96105 -0.00001 0.00000 0.03649 0.03683 1.99789 D37 -2.25204 0.00015 0.00000 -0.04109 -0.04078 -2.29282 D38 -3.10648 -0.00001 0.00000 -0.01404 -0.01369 -3.12017 D39 0.01294 -0.00001 0.00000 0.00042 0.00045 0.01339 D40 0.90498 -0.00022 0.00000 -0.04969 -0.04949 0.85549 D41 0.05054 -0.00039 0.00000 -0.02265 -0.02241 0.02813 D42 -3.11322 -0.00039 0.00000 -0.00819 -0.00827 -3.12149 D43 -0.39065 -0.00014 0.00000 -0.00824 -0.00731 -0.39796 D44 0.81888 0.00002 0.00000 -0.02296 -0.02291 0.79597 D45 -2.30219 0.00002 0.00000 -0.03632 -0.03600 -2.33818 Item Value Threshold Converged? Maximum Force 0.003223 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.154244 0.001800 NO RMS Displacement 0.044947 0.001200 NO Predicted change in Energy=-2.892875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094731 1.478621 -0.355932 2 6 0 -1.218643 0.207751 -0.730623 3 6 0 -0.522702 -0.892617 -0.077289 4 6 0 0.783267 -1.129452 -0.202253 5 1 0 -0.464956 1.782003 0.489057 6 1 0 -1.618161 2.301244 -0.859307 7 1 0 -1.881796 -0.089251 -1.561812 8 1 0 -1.168018 -1.545788 0.536162 9 1 0 1.446552 -0.518173 -0.833363 10 1 0 1.274944 -1.961215 0.318032 11 6 0 1.608280 1.415446 2.374258 12 1 0 1.547425 2.465057 2.688188 13 1 0 0.658566 0.860126 2.402226 14 6 0 2.739936 0.838405 1.992071 15 1 0 2.791316 -0.207606 1.660050 16 1 0 3.699890 1.371508 1.975512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330736 0.000000 3 C 2.455124 1.456705 0.000000 4 C 3.217536 2.464738 1.333140 0.000000 5 H 1.096660 2.129303 2.734534 3.242305 0.000000 6 H 1.097302 2.135155 3.465881 4.238897 1.848669 7 H 2.128812 1.104018 2.167105 3.167488 3.116904 8 H 3.154086 2.163841 1.104259 2.127465 3.401574 9 H 3.266994 2.764197 2.142386 1.100868 3.270087 10 H 4.231083 3.467286 2.128312 1.097394 4.131366 11 C 3.842421 4.369245 3.984761 3.714237 2.826067 12 H 4.149784 4.943160 4.817392 4.675370 3.058172 13 H 3.326263 3.710021 3.258143 3.279830 2.402577 14 C 4.541769 4.845734 4.233615 3.537806 3.663436 15 H 4.691366 4.686962 3.803985 2.889677 3.991626 16 H 5.332494 5.733190 5.212536 4.416350 4.441171 6 7 8 9 10 6 H 0.000000 7 H 2.505490 0.000000 8 H 4.116991 2.651881 0.000000 9 H 4.164402 3.434023 3.125311 0.000000 10 H 5.284386 4.123478 2.487614 1.854058 0.000000 11 C 4.653010 5.471507 4.455932 3.748849 3.967495 12 H 4.757362 6.028809 5.300163 4.616401 5.028297 13 H 4.230592 4.802953 3.550638 3.604118 3.561426 14 C 5.409553 5.903477 4.803765 3.390608 3.575819 15 H 5.664360 5.677357 4.327838 2.849904 2.678720 16 H 6.097727 6.767695 5.854816 4.066719 4.442369 11 12 13 14 15 11 C 0.000000 12 H 1.097241 0.000000 13 H 1.100508 1.856784 0.000000 14 C 1.326533 2.133696 2.121509 0.000000 15 H 2.131658 3.122093 2.497899 1.098643 0.000000 16 H 2.129733 2.517313 3.113398 1.098173 1.848952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452702 -1.499664 0.256985 2 6 0 -2.062929 -0.334836 0.052883 3 6 0 -1.382011 0.849721 -0.452258 4 6 0 -0.527963 1.582115 0.262907 5 1 0 -0.388026 -1.649558 0.040974 6 1 0 -1.973357 -2.384427 0.644524 7 1 0 -3.142809 -0.205381 0.242504 8 1 0 -1.636298 1.118137 -1.492776 9 1 0 -0.280445 1.361233 1.312601 10 1 0 -0.022853 2.460835 -0.157792 11 6 0 2.256623 -0.774587 -0.435377 12 1 0 2.640359 -1.799586 -0.357514 13 1 0 1.433298 -0.633546 -1.151869 14 6 0 2.744021 0.236705 0.271321 15 1 0 2.342779 1.257215 0.203627 16 1 0 3.577121 0.118362 0.976957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5069583 1.6166488 1.2752143 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3942899300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001997 0.000566 -0.006036 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.771621626826E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001171722 0.001845573 -0.000394039 2 6 0.000095669 -0.001224293 -0.000289244 3 6 0.001785143 -0.000612992 -0.000946724 4 6 -0.000948782 0.000249622 -0.000902892 5 1 0.002136942 0.000817980 0.000968985 6 1 -0.000903817 -0.000605916 -0.000232421 7 1 0.000231716 -0.000022832 -0.000120780 8 1 0.000026041 0.000026165 0.000205360 9 1 -0.001385431 -0.000420048 0.002079753 10 1 0.000176205 -0.000606943 -0.000469483 11 6 -0.000164066 -0.002854669 0.000037096 12 1 -0.000131078 -0.000081785 0.000364927 13 1 -0.000163457 0.001905172 -0.000305564 14 6 0.000749409 0.001865547 0.000195132 15 1 -0.000513254 -0.000288904 0.000220636 16 1 0.000180483 0.000008321 -0.000410742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854669 RMS 0.000958402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807727 RMS 0.000491640 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00527 -0.00004 0.01075 0.01411 0.01586 Eigenvalues --- 0.01687 0.01750 0.01822 0.02132 0.02221 Eigenvalues --- 0.02305 0.02482 0.02718 0.03047 0.03489 Eigenvalues --- 0.03743 0.04408 0.05094 0.05497 0.06261 Eigenvalues --- 0.06489 0.06589 0.07369 0.08007 0.08535 Eigenvalues --- 0.11928 0.12052 0.12908 0.21672 0.23640 Eigenvalues --- 0.26881 0.31490 0.34491 0.35584 0.36383 Eigenvalues --- 0.36576 0.36675 0.37048 0.45076 0.70101 Eigenvalues --- 0.72183 0.82736 Eigenvectors required to have negative eigenvalues: D28 D27 D8 D7 R11 1 0.34024 0.33222 -0.29278 -0.28167 0.23567 D13 R13 D14 R12 D11 1 0.23376 0.23261 0.22847 0.22320 0.21550 RFO step: Lambda0=2.571126326D-05 Lambda=-4.61318819D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.04278740 RMS(Int)= 0.00069863 Iteration 2 RMS(Cart)= 0.00054342 RMS(Int)= 0.00036167 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00036167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51473 0.00180 0.00000 0.00287 0.00285 2.51757 R2 2.07239 0.00148 0.00000 0.00590 0.00628 2.07867 R3 2.07360 0.00008 0.00000 -0.00071 -0.00071 2.07289 R4 6.28573 0.00058 0.00000 0.11694 0.11634 6.40207 R5 2.75277 0.00037 0.00000 0.00235 0.00239 2.75516 R6 2.08629 -0.00004 0.00000 0.00016 0.00016 2.08645 R7 2.51927 -0.00181 0.00000 -0.00363 -0.00368 2.51559 R8 2.08675 0.00008 0.00000 0.00047 0.00047 2.08722 R9 2.08034 -0.00176 0.00000 -0.00805 -0.00798 2.07236 R10 2.07377 0.00032 0.00000 0.00025 0.00025 2.07403 R11 5.46070 0.00039 0.00000 0.14401 0.14404 5.60474 R12 5.34049 -0.00018 0.00000 0.15426 0.15389 5.49438 R13 4.54021 -0.00055 0.00000 0.06908 0.07005 4.61026 R14 6.40732 0.00003 0.00000 0.11741 0.11736 6.52468 R15 2.07349 0.00003 0.00000 0.00105 0.00105 2.07454 R16 2.07966 -0.00080 0.00000 -0.00388 -0.00381 2.07585 R17 2.50678 -0.00032 0.00000 -0.00227 -0.00220 2.50458 R18 2.07613 0.00062 0.00000 0.00362 0.00375 2.07988 R19 2.07525 0.00017 0.00000 -0.00020 -0.00020 2.07504 A1 2.13485 -0.00019 0.00000 -0.00794 -0.00866 2.12619 A2 2.14405 -0.00041 0.00000 -0.00921 -0.00937 2.13468 A3 1.67597 -0.00022 0.00000 0.01574 0.01543 1.69140 A4 2.00425 0.00060 0.00000 0.01723 0.01807 2.02231 A5 2.45156 0.00065 0.00000 0.00170 0.00069 2.45225 A6 2.15392 0.00054 0.00000 0.00563 0.00514 2.15906 A7 2.12332 -0.00020 0.00000 -0.00237 -0.00212 2.12120 A8 2.00581 -0.00034 0.00000 -0.00324 -0.00300 2.00281 A9 2.16538 0.00011 0.00000 0.00155 0.00175 2.16714 A10 2.00069 0.00000 0.00000 -0.00191 -0.00202 1.99867 A11 2.11703 -0.00011 0.00000 0.00035 0.00026 2.11729 A12 2.14757 -0.00017 0.00000 -0.00061 -0.00052 2.14705 A13 2.12836 0.00018 0.00000 0.00225 0.00201 2.13036 A14 2.16960 0.00018 0.00000 0.01134 0.01025 2.17985 A15 2.00723 -0.00001 0.00000 -0.00161 -0.00147 2.00577 A16 1.34245 -0.00050 0.00000 -0.04735 -0.04695 1.29551 A17 1.18629 0.00041 0.00000 0.03583 0.03578 1.22207 A18 2.68918 -0.00050 0.00000 0.00905 0.00786 2.69705 A19 1.54507 0.00095 0.00000 0.04044 0.04048 1.58555 A20 1.59689 -0.00015 0.00000 0.03374 0.03368 1.63057 A21 2.08297 0.00015 0.00000 -0.00551 -0.00563 2.07734 A22 2.01259 -0.00038 0.00000 -0.01012 -0.00985 2.00275 A23 2.14821 -0.00008 0.00000 -0.00343 -0.00335 2.14487 A24 2.12236 0.00047 0.00000 0.01355 0.01319 2.13555 A25 1.91769 0.00047 0.00000 0.03208 0.03215 1.94985 A26 1.65962 -0.00017 0.00000 -0.00310 -0.00357 1.65605 A27 0.90850 -0.00039 0.00000 -0.03887 -0.03864 0.86987 A28 2.11193 0.00023 0.00000 0.03044 0.03022 2.14215 A29 2.14257 -0.00023 0.00000 -0.00895 -0.00957 2.13300 A30 2.13992 0.00015 0.00000 0.00430 0.00430 2.14422 A31 2.00067 0.00008 0.00000 0.00461 0.00522 2.00589 A32 2.05556 0.00040 0.00000 0.03260 0.03235 2.08791 D1 -0.01698 0.00009 0.00000 0.00805 0.00863 -0.00834 D2 3.10557 0.00019 0.00000 0.00998 0.01057 3.11615 D3 3.13399 -0.00006 0.00000 -0.00300 -0.00281 3.13117 D4 -0.02665 0.00004 0.00000 -0.00106 -0.00087 -0.02752 D5 -0.14022 0.00013 0.00000 0.04413 0.04413 -0.09609 D6 2.98233 0.00023 0.00000 0.04606 0.04607 3.02840 D7 0.33759 -0.00035 0.00000 0.10188 0.10187 0.43945 D8 -2.81268 -0.00021 0.00000 0.11198 0.11249 -2.70019 D9 2.15962 -0.00084 0.00000 -0.01931 -0.01956 2.14005 D10 -1.15739 -0.00078 0.00000 0.04189 0.04189 -1.11549 D11 -1.27192 0.00016 0.00000 -0.02855 -0.02801 -1.29992 D12 1.88346 0.00004 0.00000 -0.02818 -0.02787 1.85559 D13 1.88755 0.00007 0.00000 -0.03037 -0.02983 1.85773 D14 -1.24026 -0.00005 0.00000 -0.02999 -0.02969 -1.26995 D15 -0.02314 0.00020 0.00000 0.01170 0.01172 -0.01142 D16 3.12585 0.00025 0.00000 0.00783 0.00765 3.13350 D17 1.66493 -0.00050 0.00000 -0.04749 -0.04751 1.61742 D18 3.10379 0.00033 0.00000 0.01129 0.01156 3.11535 D19 -0.03040 0.00037 0.00000 0.00742 0.00749 -0.02292 D20 -1.49132 -0.00038 0.00000 -0.04791 -0.04767 -1.53899 D21 1.85944 -0.00010 0.00000 -0.00964 -0.00980 1.84964 D22 -1.28908 -0.00014 0.00000 -0.00600 -0.00598 -1.29506 D23 -0.28081 0.00002 0.00000 0.00635 0.00644 -0.27436 D24 -0.80615 0.00002 0.00000 0.07819 0.07855 -0.72760 D25 1.31056 -0.00049 0.00000 0.04794 0.04853 1.35909 D26 -2.80479 -0.00040 0.00000 0.05671 0.05631 -2.74848 D27 2.95954 0.00002 0.00000 -0.08060 -0.08042 2.87912 D28 0.69281 0.00016 0.00000 -0.09897 -0.09913 0.59368 D29 -1.11830 -0.00027 0.00000 0.03517 0.03507 -1.08323 D30 1.12056 -0.00023 0.00000 0.04534 0.04587 1.16643 D31 2.83985 -0.00048 0.00000 0.01126 0.01077 2.85062 D32 1.43484 0.00020 0.00000 0.03212 0.03233 1.46717 D33 -1.71297 0.00044 0.00000 0.03220 0.03264 -1.68033 D34 -0.30832 -0.00059 0.00000 -0.00960 -0.00933 -0.31765 D35 -1.13568 -0.00006 0.00000 0.03837 0.03842 -1.09726 D36 1.99789 -0.00032 0.00000 0.03241 0.03244 2.03033 D37 -2.29282 -0.00043 0.00000 -0.05166 -0.05143 -2.34424 D38 -3.12017 0.00009 0.00000 -0.00370 -0.00368 -3.12385 D39 0.01339 -0.00016 0.00000 -0.00965 -0.00966 0.00374 D40 0.85549 -0.00068 0.00000 -0.05174 -0.05175 0.80374 D41 0.02813 -0.00016 0.00000 -0.00378 -0.00400 0.02414 D42 -3.12149 -0.00041 0.00000 -0.00973 -0.00997 -3.13146 D43 -0.39796 0.00033 0.00000 -0.00415 -0.00378 -0.40174 D44 0.79597 -0.00008 0.00000 -0.03828 -0.03841 0.75756 D45 -2.33818 0.00016 0.00000 -0.03277 -0.03287 -2.37106 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.143667 0.001800 NO RMS Displacement 0.042819 0.001200 NO Predicted change in Energy=-2.080198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123612 1.471362 -0.366654 2 6 0 -1.229695 0.202766 -0.759443 3 6 0 -0.552540 -0.907553 -0.100411 4 6 0 0.749736 -1.160509 -0.210713 5 1 0 -0.512129 1.760770 0.500696 6 1 0 -1.636138 2.290617 -0.885680 7 1 0 -1.863633 -0.085383 -1.616262 8 1 0 -1.213489 -1.553354 0.504589 9 1 0 1.426835 -0.552442 -0.822611 10 1 0 1.225508 -2.002963 0.307438 11 6 0 1.652880 1.431331 2.413228 12 1 0 1.588876 2.469537 2.764213 13 1 0 0.701629 0.882112 2.425955 14 6 0 2.787187 0.876157 2.011074 15 1 0 2.835593 -0.160964 1.645812 16 1 0 3.744162 1.414573 2.003743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332243 0.000000 3 C 2.460944 1.457969 0.000000 4 C 3.234269 2.465314 1.331193 0.000000 5 H 1.099984 2.128433 2.735492 3.260718 0.000000 6 H 1.096928 2.130787 3.466861 4.249500 1.861766 7 H 2.128992 1.104104 2.166272 3.156130 3.117107 8 H 3.148976 2.163793 1.104507 2.126084 3.387528 9 H 3.287622 2.762514 2.136727 1.096644 3.295706 10 H 4.247787 3.468646 2.127843 1.097528 4.149991 11 C 3.929154 4.459199 4.080764 3.797154 2.907503 12 H 4.261018 5.049628 4.918991 4.767765 3.168609 13 H 3.387829 3.786593 3.340414 3.335661 2.439646 14 C 4.615431 4.925907 4.335178 3.638071 3.734872 15 H 4.731786 4.737522 3.884087 2.965902 4.026362 16 H 5.414538 5.817467 5.318024 4.527853 4.527142 6 7 8 9 10 6 H 0.000000 7 H 2.496173 0.000000 8 H 4.109452 2.660006 0.000000 9 H 4.179565 3.416900 3.120031 0.000000 10 H 5.295978 4.113457 2.487915 1.849745 0.000000 11 C 4.736962 5.559054 4.557117 3.802250 4.051096 12 H 4.873853 6.134818 5.398408 4.692965 5.115764 13 H 4.291383 4.884274 3.645658 3.624507 3.617488 14 C 5.473361 5.975973 4.917055 3.452712 3.691958 15 H 5.693424 5.720975 4.431275 2.868965 2.788652 16 H 6.169590 6.841174 5.969452 4.150593 4.571720 11 12 13 14 15 11 C 0.000000 12 H 1.097797 0.000000 13 H 1.098491 1.849742 0.000000 14 C 1.325368 2.131203 2.126432 0.000000 15 H 2.126768 3.118439 2.500086 1.100627 0.000000 16 H 2.131061 2.517245 3.117497 1.098065 1.853626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463274 -1.519919 0.246788 2 6 0 -2.084251 -0.354562 0.070150 3 6 0 -1.430539 0.839588 -0.451713 4 6 0 -0.581168 1.591733 0.244650 5 1 0 -0.400528 -1.654542 -0.003037 6 1 0 -1.975520 -2.401937 0.650395 7 1 0 -3.157043 -0.231161 0.300229 8 1 0 -1.704778 1.095242 -1.490640 9 1 0 -0.307959 1.377665 1.284919 10 1 0 -0.102502 2.480703 -0.185676 11 6 0 2.327739 -0.750346 -0.441862 12 1 0 2.741023 -1.766548 -0.400771 13 1 0 1.492557 -0.621587 -1.143698 14 6 0 2.799624 0.248704 0.290136 15 1 0 2.366072 1.259629 0.252163 16 1 0 3.639890 0.131354 0.987223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4735978 1.5516078 1.2322929 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7585107000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000262 0.000169 -0.005604 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770442994589E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768864 -0.001424689 0.000196618 2 6 0.000624494 -0.000377348 0.000395538 3 6 -0.001448379 0.000838707 -0.000686877 4 6 0.000071348 -0.001163901 0.000448277 5 1 0.000007940 0.001238157 -0.000964636 6 1 -0.000495536 0.000174590 0.000782677 7 1 0.000105264 -0.000058623 -0.000021863 8 1 -0.000010219 -0.000042897 0.000009127 9 1 0.000470283 0.001005050 0.000121750 10 1 0.000026031 -0.000638634 -0.000278969 11 6 -0.000509444 0.000266532 0.001002547 12 1 0.000040124 0.000120076 0.000276135 13 1 -0.000600024 0.000397427 -0.000448775 14 6 0.000617550 -0.000918458 -0.001252534 15 1 0.000322723 0.000828506 0.000516760 16 1 0.000008981 -0.000244496 -0.000095776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448379 RMS 0.000634947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218750 RMS 0.000287235 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00529 -0.00020 0.01041 0.01410 0.01571 Eigenvalues --- 0.01631 0.01718 0.01816 0.02129 0.02205 Eigenvalues --- 0.02294 0.02445 0.02720 0.03001 0.03469 Eigenvalues --- 0.03714 0.04391 0.05049 0.05423 0.06170 Eigenvalues --- 0.06388 0.06562 0.07338 0.07972 0.08506 Eigenvalues --- 0.11909 0.12051 0.12859 0.21262 0.23232 Eigenvalues --- 0.26399 0.31509 0.34486 0.35578 0.36373 Eigenvalues --- 0.36571 0.36670 0.37049 0.45029 0.70007 Eigenvalues --- 0.72140 0.82690 Eigenvectors required to have negative eigenvalues: D28 D27 R11 R12 R13 1 0.30780 0.30364 0.28568 0.28090 0.26284 D8 D7 R14 D13 D14 1 -0.25695 -0.24577 0.22440 0.22125 0.21590 RFO step: Lambda0=5.533820249D-05 Lambda=-3.40494806D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04631674 RMS(Int)= 0.00191098 Iteration 2 RMS(Cart)= 0.00120880 RMS(Int)= 0.00054772 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00054767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51757 0.00006 0.00000 -0.00421 -0.00427 2.51331 R2 2.07867 -0.00015 0.00000 -0.00487 -0.00445 2.07422 R3 2.07289 -0.00001 0.00000 0.00122 0.00122 2.07412 R4 6.40207 -0.00049 0.00000 0.10223 0.10149 6.50356 R5 2.75516 -0.00085 0.00000 -0.00049 -0.00038 2.75478 R6 2.08645 -0.00003 0.00000 0.00090 0.00090 2.08736 R7 2.51559 0.00077 0.00000 0.00506 0.00512 2.52071 R8 2.08722 0.00004 0.00000 0.00053 0.00053 2.08774 R9 2.07236 0.00072 0.00000 0.00695 0.00711 2.07947 R10 2.07403 0.00037 0.00000 0.00034 0.00034 2.07437 R11 5.60474 0.00054 0.00000 0.14784 0.14824 5.75298 R12 5.49438 0.00026 0.00000 0.16409 0.16388 5.65826 R13 4.61026 0.00006 0.00000 0.07165 0.07242 4.68268 R14 6.52468 -0.00031 0.00000 0.10622 0.10587 6.63055 R15 2.07454 0.00020 0.00000 0.00026 0.00026 2.07480 R16 2.07585 0.00016 0.00000 -0.00430 -0.00421 2.07164 R17 2.50458 0.00122 0.00000 -0.00038 -0.00039 2.50419 R18 2.07988 -0.00044 0.00000 -0.00427 -0.00391 2.07598 R19 2.07504 -0.00011 0.00000 0.00032 0.00032 2.07536 A1 2.12619 0.00049 0.00000 0.00298 0.00102 2.12721 A2 2.13468 0.00011 0.00000 0.01333 0.01371 2.14839 A3 1.69140 0.00012 0.00000 0.02045 0.02031 1.71171 A4 2.02231 -0.00060 0.00000 -0.01629 -0.01480 2.00751 A5 2.45225 -0.00026 0.00000 -0.02940 -0.03060 2.42165 A6 2.15906 0.00030 0.00000 0.00177 0.00039 2.15945 A7 2.12120 -0.00007 0.00000 -0.00050 0.00019 2.12139 A8 2.00281 -0.00024 0.00000 -0.00130 -0.00062 2.00219 A9 2.16714 -0.00010 0.00000 0.00641 0.00625 2.17339 A10 1.99867 0.00007 0.00000 -0.00319 -0.00311 1.99556 A11 2.11729 0.00003 0.00000 -0.00326 -0.00319 2.11410 A12 2.14705 -0.00015 0.00000 0.00136 0.00092 2.14797 A13 2.13036 0.00008 0.00000 -0.00268 -0.00273 2.12763 A14 2.17985 -0.00001 0.00000 -0.00027 -0.00134 2.17851 A15 2.00577 0.00007 0.00000 0.00132 0.00181 2.00758 A16 1.29551 -0.00031 0.00000 -0.04770 -0.04731 1.24820 A17 1.22207 0.00045 0.00000 0.04989 0.05001 1.27208 A18 2.69705 -0.00052 0.00000 -0.01283 -0.01492 2.68212 A19 1.58555 0.00025 0.00000 0.03604 0.03624 1.62179 A20 1.63057 0.00015 0.00000 0.03320 0.03369 1.66426 A21 2.07734 -0.00020 0.00000 -0.00580 -0.00677 2.07056 A22 2.00275 0.00011 0.00000 0.00370 0.00415 2.00689 A23 2.14487 0.00008 0.00000 0.00102 0.00116 2.14602 A24 2.13555 -0.00019 0.00000 -0.00468 -0.00529 2.13026 A25 1.94985 0.00009 0.00000 0.03226 0.03208 1.98193 A26 1.65605 0.00019 0.00000 0.01490 0.01436 1.67041 A27 0.86987 0.00003 0.00000 -0.03314 -0.03295 0.83692 A28 2.14215 -0.00017 0.00000 0.02229 0.02201 2.16416 A29 2.13300 0.00018 0.00000 0.00740 0.00685 2.13985 A30 2.14422 -0.00002 0.00000 -0.00284 -0.00283 2.14139 A31 2.00589 -0.00015 0.00000 -0.00445 -0.00395 2.00194 A32 2.08791 0.00014 0.00000 0.02356 0.02321 2.11112 D1 -0.00834 0.00004 0.00000 0.01312 0.01289 0.00455 D2 3.11615 -0.00003 0.00000 0.01039 0.01019 3.12634 D3 3.13117 0.00032 0.00000 0.02942 0.02904 -3.12297 D4 -0.02752 0.00026 0.00000 0.02669 0.02635 -0.00117 D5 -0.09609 0.00012 0.00000 0.06605 0.06696 -0.02913 D6 3.02840 0.00005 0.00000 0.06331 0.06426 3.09266 D7 0.43945 -0.00015 0.00000 0.14609 0.14617 0.58562 D8 -2.70019 -0.00042 0.00000 0.13075 0.13120 -2.56898 D9 2.14005 -0.00013 0.00000 -0.02784 -0.02810 2.11195 D10 -1.11549 -0.00035 0.00000 0.02601 0.02515 -1.09034 D11 -1.29992 0.00004 0.00000 -0.05840 -0.05796 -1.35788 D12 1.85559 -0.00002 0.00000 -0.05471 -0.05461 1.80098 D13 1.85773 0.00010 0.00000 -0.05584 -0.05544 1.80229 D14 -1.26995 0.00004 0.00000 -0.05214 -0.05209 -1.32204 D15 -0.01142 0.00008 0.00000 0.01483 0.01453 0.00311 D16 3.13350 0.00018 0.00000 0.01440 0.01400 -3.13569 D17 1.61742 -0.00048 0.00000 -0.05122 -0.05146 1.56597 D18 3.11535 0.00015 0.00000 0.01091 0.01097 3.12632 D19 -0.02292 0.00024 0.00000 0.01048 0.01043 -0.01248 D20 -1.53899 -0.00041 0.00000 -0.05514 -0.05502 -1.59401 D21 1.84964 -0.00013 0.00000 -0.02317 -0.02334 1.82630 D22 -1.29506 -0.00022 0.00000 -0.02278 -0.02284 -1.31791 D23 -0.27436 0.00008 0.00000 0.00517 0.00538 -0.26899 D24 -0.72760 0.00020 0.00000 0.08863 0.08861 -0.63900 D25 1.35909 -0.00019 0.00000 0.05966 0.06009 1.41918 D26 -2.74848 -0.00017 0.00000 0.06200 0.06134 -2.68714 D27 2.87912 0.00014 0.00000 -0.13900 -0.13820 2.74092 D28 0.59368 0.00003 0.00000 -0.16316 -0.16280 0.43088 D29 -1.08323 -0.00023 0.00000 0.04301 0.04353 -1.03971 D30 1.16643 -0.00020 0.00000 0.05737 0.05797 1.22441 D31 2.85062 -0.00027 0.00000 0.01549 0.01516 2.86578 D32 1.46717 0.00023 0.00000 0.02455 0.02432 1.49150 D33 -1.68033 0.00034 0.00000 0.03229 0.03228 -1.64806 D34 -0.31765 0.00016 0.00000 0.00032 0.00076 -0.31689 D35 -1.09726 0.00005 0.00000 0.03481 0.03535 -1.06191 D36 2.03033 0.00010 0.00000 0.04435 0.04463 2.07495 D37 -2.34424 0.00005 0.00000 -0.04514 -0.04494 -2.38919 D38 -3.12385 -0.00006 0.00000 -0.01066 -0.01035 -3.13420 D39 0.00374 -0.00001 0.00000 -0.00111 -0.00108 0.00266 D40 0.80374 -0.00007 0.00000 -0.05352 -0.05354 0.75020 D41 0.02414 -0.00018 0.00000 -0.01903 -0.01895 0.00519 D42 -3.13146 -0.00013 0.00000 -0.00948 -0.00967 -3.14114 D43 -0.40174 -0.00010 0.00000 -0.00611 -0.00537 -0.40711 D44 0.75756 0.00005 0.00000 -0.02489 -0.02503 0.73253 D45 -2.37106 0.00000 0.00000 -0.03374 -0.03362 -2.40468 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.136913 0.001800 NO RMS Displacement 0.046356 0.001200 NO Predicted change in Energy=-1.383109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154405 1.458971 -0.370301 2 6 0 -1.228783 0.200660 -0.794544 3 6 0 -0.578493 -0.919069 -0.124905 4 6 0 0.721278 -1.204102 -0.217893 5 1 0 -0.583808 1.735940 0.525523 6 1 0 -1.662324 2.291946 -0.873135 7 1 0 -1.816270 -0.073969 -1.688713 8 1 0 -1.260096 -1.549678 0.473677 9 1 0 1.425745 -0.606560 -0.815859 10 1 0 1.165451 -2.063075 0.301570 11 6 0 1.694018 1.457726 2.448928 12 1 0 1.633025 2.485827 2.829386 13 1 0 0.745519 0.908056 2.445895 14 6 0 2.823778 0.913281 2.020831 15 1 0 2.876860 -0.113900 1.634936 16 1 0 3.779671 1.454003 2.019580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329985 0.000000 3 C 2.459058 1.457767 0.000000 4 C 3.260886 2.471562 1.333903 0.000000 5 H 1.097631 2.125007 2.733524 3.301479 0.000000 6 H 1.097575 2.137198 3.470613 4.281735 1.851644 7 H 2.127482 1.104581 2.166052 3.143193 3.114093 8 H 3.126570 2.161724 1.104786 2.126860 3.354898 9 H 3.334984 2.774631 2.142907 1.100406 3.365251 10 H 4.270592 3.472509 2.128843 1.097709 4.188386 11 C 4.007688 4.543466 4.175891 3.891463 2.994224 12 H 4.366028 5.152164 5.021151 4.871629 3.283970 13 H 3.441538 3.859886 3.420585 3.399642 2.477969 14 C 4.673461 4.985721 4.420083 3.730375 3.811083 15 H 4.769277 4.780965 3.960404 3.044347 4.077858 16 H 5.482396 5.880032 5.405911 4.628777 4.620784 6 7 8 9 10 6 H 0.000000 7 H 2.507274 0.000000 8 H 4.090693 2.676375 0.000000 9 H 4.235657 3.399439 3.125079 0.000000 10 H 5.323763 4.099809 2.485252 1.854140 0.000000 11 C 4.795524 5.638109 4.655414 3.871960 4.157711 12 H 4.960400 6.234052 5.495890 4.784729 5.225034 13 H 4.327680 4.962068 3.735317 3.660028 3.688101 14 C 5.513698 6.022078 5.013769 3.508735 3.816359 15 H 5.716879 5.750974 4.530385 2.890474 2.916516 16 H 6.219747 6.884816 6.067221 4.222156 4.706967 11 12 13 14 15 11 C 0.000000 12 H 1.097935 0.000000 13 H 1.096264 1.850430 0.000000 14 C 1.325159 2.131796 2.121289 0.000000 15 H 2.128781 3.119682 2.498932 1.098560 0.000000 16 H 2.129391 2.515658 3.112215 1.098232 1.849686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468627 -1.540001 0.232080 2 6 0 -2.098444 -0.376121 0.099514 3 6 0 -1.477180 0.822318 -0.450814 4 6 0 -0.635839 1.612716 0.217551 5 1 0 -0.420571 -1.669399 -0.067302 6 1 0 -1.951709 -2.440648 0.632251 7 1 0 -3.157495 -0.255808 0.389406 8 1 0 -1.771999 1.051496 -1.490578 9 1 0 -0.331786 1.422667 1.257900 10 1 0 -0.196475 2.509494 -0.238205 11 6 0 2.398414 -0.732603 -0.442951 12 1 0 2.843093 -1.736308 -0.425741 13 1 0 1.552708 -0.612523 -1.130088 14 6 0 2.841456 0.265164 0.308195 15 1 0 2.387744 1.265510 0.291308 16 1 0 3.687811 0.156683 0.999591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4150512 1.4983751 1.1941744 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1510674322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001478 0.000148 -0.006070 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770428084319E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468374 0.001894951 0.001383210 2 6 0.000536370 -0.002327920 -0.000944825 3 6 0.002859310 -0.000612762 -0.001227418 4 6 -0.002622230 0.001289848 -0.000608816 5 1 0.001162407 0.001260269 0.000715339 6 1 -0.000091745 -0.000898168 -0.000546846 7 1 0.000030806 -0.000131679 0.000277417 8 1 0.000067571 -0.000084403 -0.000130167 9 1 -0.001429053 -0.000636298 0.001379885 10 1 0.000080872 -0.000134015 -0.000265084 11 6 0.000171804 0.000465995 0.000120504 12 1 0.000012781 -0.000064008 0.000168210 13 1 -0.002178916 -0.000075072 0.000173626 14 6 0.001867904 0.000397650 -0.000265606 15 1 -0.000166463 -0.000197531 -0.000170330 16 1 0.000166958 -0.000146857 -0.000059098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859310 RMS 0.001014170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482550 RMS 0.000614238 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00543 -0.00023 0.01003 0.01391 0.01563 Eigenvalues --- 0.01567 0.01713 0.01812 0.02127 0.02193 Eigenvalues --- 0.02284 0.02394 0.02722 0.02950 0.03444 Eigenvalues --- 0.03679 0.04384 0.04947 0.05334 0.06042 Eigenvalues --- 0.06291 0.06540 0.07298 0.07909 0.08486 Eigenvalues --- 0.11864 0.12050 0.12774 0.20872 0.22796 Eigenvalues --- 0.25844 0.31504 0.34480 0.35567 0.36363 Eigenvalues --- 0.36566 0.36663 0.37051 0.44967 0.69895 Eigenvalues --- 0.72097 0.82653 Eigenvectors required to have negative eigenvalues: R12 R11 R13 R14 R4 1 0.38958 0.37716 0.31278 0.29594 0.26324 D27 D28 D13 D14 D11 1 0.21088 0.20459 0.17984 0.17402 0.15860 RFO step: Lambda0=2.128689388D-04 Lambda=-3.86676937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06681860 RMS(Int)= 0.02459326 Iteration 2 RMS(Cart)= 0.01400075 RMS(Int)= 0.00409551 Iteration 3 RMS(Cart)= 0.00069470 RMS(Int)= 0.00405865 Iteration 4 RMS(Cart)= 0.00000477 RMS(Int)= 0.00405865 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00405865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51331 0.00238 0.00000 0.00677 0.00791 2.52121 R2 2.07422 0.00099 0.00000 0.00461 0.00450 2.07873 R3 2.07412 -0.00039 0.00000 -0.00258 -0.00258 2.07153 R4 6.50356 -0.00019 0.00000 0.01870 0.01757 6.52114 R5 2.75478 -0.00072 0.00000 0.00417 0.00596 2.76074 R6 2.08736 -0.00021 0.00000 -0.00079 -0.00079 2.08657 R7 2.52071 -0.00348 0.00000 -0.00676 -0.00645 2.51427 R8 2.08774 -0.00006 0.00000 0.00048 0.00048 2.08822 R9 2.07947 -0.00167 0.00000 -0.01009 -0.01080 2.06867 R10 2.07437 0.00001 0.00000 0.00053 0.00053 2.07490 R11 5.75298 0.00053 0.00000 0.07832 0.07955 5.83253 R12 5.65826 -0.00024 0.00000 0.12332 0.12519 5.78346 R13 4.68268 -0.00030 0.00000 0.01479 0.01215 4.69483 R14 6.63055 0.00023 0.00000 0.04865 0.04702 6.67757 R15 2.07480 0.00000 0.00000 0.00015 0.00015 2.07494 R16 2.07164 0.00156 0.00000 0.01055 0.01232 2.08396 R17 2.50419 0.00145 0.00000 -0.00210 -0.00230 2.50188 R18 2.07598 0.00056 0.00000 0.00668 0.00796 2.08394 R19 2.07536 0.00007 0.00000 -0.00064 -0.00064 2.07472 A1 2.12721 0.00043 0.00000 0.00745 -0.00663 2.12058 A2 2.14839 -0.00074 0.00000 -0.05385 -0.05384 2.09455 A3 1.71171 -0.00017 0.00000 -0.00018 0.00063 1.71234 A4 2.00751 0.00032 0.00000 0.04697 0.06027 2.06778 A5 2.42165 0.00093 0.00000 0.06337 0.04655 2.46820 A6 2.15945 0.00037 0.00000 0.01801 0.01179 2.17124 A7 2.12139 -0.00001 0.00000 -0.00677 -0.00367 2.11772 A8 2.00219 -0.00036 0.00000 -0.01119 -0.00807 1.99412 A9 2.17339 -0.00020 0.00000 0.01557 0.01484 2.18823 A10 1.99556 0.00017 0.00000 -0.01025 -0.00985 1.98571 A11 2.11410 0.00003 0.00000 -0.00529 -0.00494 2.10917 A12 2.14797 0.00003 0.00000 0.01058 0.00760 2.15556 A13 2.12763 0.00005 0.00000 -0.00251 -0.00138 2.12625 A14 2.17851 0.00064 0.00000 -0.02640 -0.02851 2.15001 A15 2.00758 -0.00008 0.00000 -0.00805 -0.00623 2.00136 A16 1.24820 -0.00051 0.00000 -0.06573 -0.06532 1.18288 A17 1.27208 0.00010 0.00000 0.07997 0.08136 1.35344 A18 2.68212 -0.00093 0.00000 -0.10733 -0.11135 2.57078 A19 1.62179 0.00091 0.00000 0.04324 0.04396 1.66575 A20 1.66426 0.00007 0.00000 0.00347 0.00811 1.67237 A21 2.07056 -0.00036 0.00000 0.03725 0.03366 2.10423 A22 2.00689 0.00003 0.00000 -0.01830 -0.02050 1.98639 A23 2.14602 0.00008 0.00000 -0.00637 -0.00774 2.13828 A24 2.13026 -0.00011 0.00000 0.02467 0.02824 2.15851 A25 1.98193 -0.00044 0.00000 0.01740 0.01093 1.99286 A26 1.67041 -0.00007 0.00000 0.02459 0.02221 1.69262 A27 0.83692 -0.00034 0.00000 -0.05758 -0.05575 0.78117 A28 2.16416 0.00013 0.00000 0.01362 0.01192 2.17608 A29 2.13985 -0.00010 0.00000 -0.00193 -0.00353 2.13631 A30 2.14139 0.00010 0.00000 0.00254 0.00399 2.14538 A31 2.00194 0.00000 0.00000 -0.00063 -0.00050 2.00144 A32 2.11112 0.00036 0.00000 0.03231 0.03013 2.14125 D1 0.00455 0.00001 0.00000 0.02178 0.01471 0.01926 D2 3.12634 0.00007 0.00000 0.02527 0.01763 -3.13922 D3 -3.12297 -0.00039 0.00000 -0.02960 -0.02485 3.13537 D4 -0.00117 -0.00033 0.00000 -0.02611 -0.02193 -0.02310 D5 -0.02913 -0.00007 0.00000 0.12802 0.13120 0.10206 D6 3.09266 -0.00001 0.00000 0.13151 0.13412 -3.05641 D7 0.58562 -0.00042 0.00000 0.24979 0.24700 0.83262 D8 -2.56898 -0.00006 0.00000 0.29655 0.28511 -2.28387 D9 2.11195 -0.00073 0.00000 -0.10043 -0.10472 2.00723 D10 -1.09034 -0.00042 0.00000 0.09346 0.10661 -0.98373 D11 -1.35788 0.00003 0.00000 -0.15158 -0.15186 -1.50974 D12 1.80098 0.00007 0.00000 -0.15377 -0.15541 1.64557 D13 1.80229 -0.00002 0.00000 -0.15487 -0.15462 1.64766 D14 -1.32204 0.00001 0.00000 -0.15706 -0.15817 -1.48021 D15 0.00311 -0.00004 0.00000 0.02399 0.02206 0.02517 D16 -3.13569 0.00026 0.00000 0.01492 0.01283 -3.12287 D17 1.56597 -0.00031 0.00000 -0.07636 -0.07928 1.48669 D18 3.12632 -0.00007 0.00000 0.02630 0.02582 -3.13104 D19 -0.01248 0.00023 0.00000 0.01723 0.01658 0.00410 D20 -1.59401 -0.00034 0.00000 -0.07405 -0.07552 -1.66953 D21 1.82630 0.00047 0.00000 -0.06703 -0.06821 1.75810 D22 -1.31791 0.00019 0.00000 -0.05852 -0.05956 -1.37747 D23 -0.26899 0.00000 0.00000 0.00131 0.00223 -0.26676 D24 -0.63900 -0.00010 0.00000 0.13533 0.13445 -0.50454 D25 1.41918 -0.00038 0.00000 0.10838 0.10855 1.52774 D26 -2.68714 -0.00023 0.00000 0.08885 0.08723 -2.59991 D27 2.74092 0.00005 0.00000 -0.26405 -0.26099 2.47993 D28 0.43088 0.00012 0.00000 -0.28190 -0.28001 0.15087 D29 -1.03971 -0.00025 0.00000 0.09267 0.09529 -0.94441 D30 1.22441 -0.00010 0.00000 0.09868 0.10071 1.32511 D31 2.86578 -0.00042 0.00000 0.05083 0.05330 2.91908 D32 1.49150 0.00055 0.00000 0.02721 0.02884 1.52034 D33 -1.64806 0.00067 0.00000 0.02696 0.02926 -1.61879 D34 -0.31689 -0.00031 0.00000 -0.02396 -0.01786 -0.33475 D35 -1.06191 0.00014 0.00000 0.02968 0.03458 -1.02733 D36 2.07495 -0.00012 0.00000 0.02374 0.02775 2.10271 D37 -2.38919 -0.00012 0.00000 -0.06177 -0.05862 -2.44781 D38 -3.13420 0.00033 0.00000 -0.00812 -0.00618 -3.14038 D39 0.00266 0.00007 0.00000 -0.01406 -0.01301 -0.01035 D40 0.75020 -0.00025 0.00000 -0.06152 -0.05909 0.69111 D41 0.00519 0.00020 0.00000 -0.00787 -0.00664 -0.00146 D42 -3.14114 -0.00006 0.00000 -0.01381 -0.01347 3.12858 D43 -0.40711 0.00033 0.00000 -0.01480 -0.01196 -0.41907 D44 0.73253 -0.00005 0.00000 -0.03369 -0.03155 0.70098 D45 -2.40468 0.00019 0.00000 -0.02820 -0.02525 -2.42993 Item Value Threshold Converged? Maximum Force 0.003483 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.313266 0.001800 NO RMS Displacement 0.072141 0.001200 NO Predicted change in Energy=-2.113492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205308 1.469224 -0.319636 2 6 0 -1.183621 0.228937 -0.810782 3 6 0 -0.579205 -0.916254 -0.134390 4 6 0 0.700498 -1.271258 -0.215272 5 1 0 -0.739140 1.713094 0.646411 6 1 0 -1.674486 2.277593 -0.892421 7 1 0 -1.650497 -0.012386 -1.781850 8 1 0 -1.293591 -1.505354 0.468707 9 1 0 1.446699 -0.714838 -0.791410 10 1 0 1.090010 -2.155853 0.305650 11 6 0 1.716564 1.466211 2.456126 12 1 0 1.655751 2.483172 2.865670 13 1 0 0.756401 0.923894 2.466507 14 6 0 2.845173 0.951866 1.992976 15 1 0 2.903896 -0.069382 1.581015 16 1 0 3.792024 1.507391 1.977675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334169 0.000000 3 C 2.473221 1.460920 0.000000 4 C 3.339645 2.480952 1.330492 0.000000 5 H 1.100014 2.126898 2.747489 3.423654 0.000000 6 H 1.096207 2.108223 3.460478 4.323589 1.887203 7 H 2.128715 1.104166 2.163045 3.092911 3.115173 8 H 3.078537 2.157997 1.105040 2.121090 3.270688 9 H 3.467829 2.794579 2.139282 1.094693 3.569324 10 H 4.335971 3.478942 2.125210 1.097992 4.293093 11 C 4.030161 4.540331 4.202079 3.957587 3.060474 12 H 4.399991 5.163324 5.054847 4.949793 3.354644 13 H 3.450837 3.871340 3.454656 3.466086 2.484397 14 C 4.692785 4.961338 4.443189 3.797140 3.903845 15 H 4.781771 4.745259 3.973889 3.086440 4.162020 16 H 5.500220 5.845253 5.426095 4.699727 4.727158 6 7 8 9 10 6 H 0.000000 7 H 2.456758 0.000000 8 H 4.038370 2.724213 0.000000 9 H 4.325117 3.326715 3.118012 0.000000 10 H 5.360340 4.057398 2.476144 1.845884 0.000000 11 C 4.834286 5.611041 4.673442 3.921262 4.258693 12 H 5.025534 6.225634 5.509300 4.862634 5.328632 13 H 4.361663 4.971751 3.754320 3.711600 3.776961 14 C 5.523621 5.948962 5.048831 3.533616 3.947858 15 H 5.708568 5.661678 4.573635 2.858047 3.044684 16 H 6.222008 6.787104 6.100581 4.255195 4.849320 11 12 13 14 15 11 C 0.000000 12 H 1.098014 0.000000 13 H 1.102782 1.843776 0.000000 14 C 1.323940 2.126316 2.141958 0.000000 15 H 2.129230 3.118290 2.526347 1.102773 0.000000 16 H 2.130292 2.510845 3.129605 1.097892 1.852653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461031 -1.584877 0.189671 2 6 0 -2.066206 -0.396283 0.157864 3 6 0 -1.494180 0.805367 -0.444725 4 6 0 -0.681922 1.662546 0.168210 5 1 0 -0.456416 -1.729878 -0.234305 6 1 0 -1.955175 -2.439101 0.666949 7 1 0 -3.073783 -0.253268 0.586253 8 1 0 -1.806714 0.970700 -1.491673 9 1 0 -0.337500 1.536576 1.199645 10 1 0 -0.298657 2.559095 -0.336660 11 6 0 2.423410 -0.714475 -0.439390 12 1 0 2.891766 -1.707588 -0.441222 13 1 0 1.574997 -0.621038 -1.137668 14 6 0 2.846836 0.270583 0.337263 15 1 0 2.374332 1.267000 0.338409 16 1 0 3.685701 0.160329 1.036918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2671960 1.4919853 1.1802237 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7937992337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003442 -0.000186 -0.004644 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.774895921097E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002217434 -0.007880379 -0.002869563 2 6 0.003910970 -0.001854858 0.002523855 3 6 -0.003439076 0.003074312 -0.000443912 4 6 -0.000834033 -0.000331959 0.000723564 5 1 -0.001875328 0.002990737 -0.001907515 6 1 -0.000119094 0.003269211 0.003548931 7 1 -0.000210432 -0.000033205 -0.000086638 8 1 -0.000239807 -0.000642357 -0.000165170 9 1 0.000762162 0.001388001 -0.001435635 10 1 -0.000062271 -0.000326989 0.000113021 11 6 -0.004514107 0.001435937 0.001692963 12 1 0.000155096 0.000689769 0.000201319 13 1 0.003283694 0.000206510 -0.000616676 14 6 0.000913304 -0.004167666 -0.002465134 15 1 -0.000055352 0.002305939 0.000751619 16 1 0.000106840 -0.000123001 0.000434971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007880379 RMS 0.002213758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004350440 RMS 0.000997547 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00539 -0.00167 0.00961 0.01326 0.01497 Eigenvalues --- 0.01522 0.01709 0.01811 0.02096 0.02152 Eigenvalues --- 0.02268 0.02303 0.02730 0.02898 0.03402 Eigenvalues --- 0.03613 0.04347 0.04696 0.05167 0.05782 Eigenvalues --- 0.06117 0.06523 0.07231 0.07802 0.08450 Eigenvalues --- 0.11748 0.12052 0.12625 0.20622 0.22106 Eigenvalues --- 0.25028 0.31400 0.34474 0.35541 0.36348 Eigenvalues --- 0.36558 0.36654 0.37044 0.44920 0.69762 Eigenvalues --- 0.71816 0.82565 Eigenvectors required to have negative eigenvalues: R12 R11 R13 R14 R4 1 0.42854 0.40088 0.33085 0.30887 0.26324 D27 D28 D13 D14 A1 1 0.16985 0.16099 0.15662 0.14642 0.13387 RFO step: Lambda0=9.347218377D-05 Lambda=-2.34530216D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.07010502 RMS(Int)= 0.01656905 Iteration 2 RMS(Cart)= 0.01035116 RMS(Int)= 0.00248301 Iteration 3 RMS(Cart)= 0.00026892 RMS(Int)= 0.00247214 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00247214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52121 -0.00159 0.00000 -0.01559 -0.01641 2.50480 R2 2.07873 -0.00133 0.00000 -0.00062 0.00156 2.08029 R3 2.07153 0.00061 0.00000 0.00502 0.00502 2.07655 R4 6.52114 -0.00094 0.00000 0.03284 0.02844 6.54958 R5 2.76074 -0.00435 0.00000 -0.00689 -0.00601 2.75473 R6 2.08657 0.00017 0.00000 0.00256 0.00256 2.08913 R7 2.51427 -0.00012 0.00000 0.01121 0.01158 2.52584 R8 2.08822 0.00041 0.00000 0.00150 0.00150 2.08972 R9 2.06867 0.00155 0.00000 0.01426 0.01389 2.08256 R10 2.07490 0.00029 0.00000 0.00078 0.00078 2.07568 R11 5.83253 0.00059 0.00000 0.04997 0.05157 5.88410 R12 5.78346 -0.00061 0.00000 0.05057 0.05156 5.83501 R13 4.69483 0.00111 0.00000 0.00237 0.00440 4.69923 R14 6.67757 -0.00038 0.00000 0.04870 0.04843 6.72600 R15 2.07494 0.00071 0.00000 0.00215 0.00215 2.07710 R16 2.08396 -0.00252 0.00000 -0.03115 -0.03247 2.05149 R17 2.50188 0.00194 0.00000 0.00193 0.00219 2.50408 R18 2.08394 -0.00199 0.00000 -0.00880 -0.00743 2.07651 R19 2.07472 0.00002 0.00000 0.00069 0.00069 2.07541 A1 2.12058 0.00097 0.00000 -0.02203 -0.03354 2.08705 A2 2.09455 0.00284 0.00000 0.13006 0.13294 2.22749 A3 1.71234 0.00034 0.00000 0.02446 0.02385 1.73619 A4 2.06778 -0.00379 0.00000 -0.10632 -0.10017 1.96760 A5 2.46820 -0.00310 0.00000 -0.15745 -0.15957 2.30863 A6 2.17124 0.00027 0.00000 -0.03605 -0.04332 2.12792 A7 2.11772 -0.00017 0.00000 0.01549 0.01912 2.13683 A8 1.99412 -0.00011 0.00000 0.02033 0.02387 2.01799 A9 2.18823 -0.00144 0.00000 -0.02556 -0.02679 2.16144 A10 1.98571 0.00091 0.00000 0.01545 0.01604 2.00175 A11 2.10917 0.00053 0.00000 0.00997 0.01059 2.11976 A12 2.15556 -0.00011 0.00000 -0.01138 -0.01361 2.14195 A13 2.12625 -0.00007 0.00000 0.00625 0.00740 2.13365 A14 2.15001 0.00008 0.00000 -0.02408 -0.02710 2.12290 A15 2.00136 0.00017 0.00000 0.00513 0.00620 2.00756 A16 1.18288 0.00014 0.00000 -0.03936 -0.03875 1.14414 A17 1.35344 0.00014 0.00000 0.06163 0.06240 1.41584 A18 2.57078 -0.00084 0.00000 -0.05393 -0.06283 2.50795 A19 1.66575 -0.00037 0.00000 0.02410 0.02437 1.69012 A20 1.67237 0.00051 0.00000 0.03071 0.03417 1.70654 A21 2.10423 -0.00105 0.00000 -0.01606 -0.02093 2.08330 A22 1.98639 0.00096 0.00000 0.03040 0.03129 2.01769 A23 2.13828 0.00044 0.00000 0.01163 0.01244 2.15072 A24 2.15851 -0.00141 0.00000 -0.04205 -0.04381 2.11470 A25 1.99286 -0.00003 0.00000 -0.00546 -0.00711 1.98575 A26 1.69262 0.00023 0.00000 0.02675 0.02516 1.71777 A27 0.78117 0.00010 0.00000 -0.04753 -0.04680 0.73437 A28 2.17608 -0.00015 0.00000 0.00317 0.00226 2.17834 A29 2.13631 0.00019 0.00000 -0.01074 -0.01190 2.12441 A30 2.14538 -0.00024 0.00000 0.00437 0.00534 2.15072 A31 2.00144 0.00004 0.00000 0.00642 0.00660 2.00804 A32 2.14125 0.00028 0.00000 0.03940 0.03841 2.17967 D1 0.01926 0.00002 0.00000 0.03055 0.03017 0.04943 D2 -3.13922 -0.00066 0.00000 0.01312 0.01370 -3.12552 D3 3.13537 0.00127 0.00000 0.10881 0.10852 -3.03929 D4 -0.02310 0.00059 0.00000 0.09138 0.09205 0.06895 D5 0.10206 0.00105 0.00000 0.14340 0.14348 0.24554 D6 -3.05641 0.00037 0.00000 0.12598 0.12701 -2.92940 D7 0.83262 0.00054 0.00000 0.26889 0.26324 1.09586 D8 -2.28387 -0.00079 0.00000 0.18846 0.19275 -2.09113 D9 2.00723 0.00128 0.00000 -0.01426 -0.01377 1.99346 D10 -0.98373 0.00014 0.00000 -0.00732 -0.01100 -0.99473 D11 -1.50974 -0.00050 0.00000 -0.14460 -0.14160 -1.65134 D12 1.64557 -0.00018 0.00000 -0.13351 -0.13214 1.51343 D13 1.64766 0.00014 0.00000 -0.12828 -0.12619 1.52147 D14 -1.48021 0.00045 0.00000 -0.11719 -0.11674 -1.59695 D15 0.02517 -0.00009 0.00000 0.02386 0.02296 0.04814 D16 -3.12287 0.00028 0.00000 0.02331 0.02172 -3.10115 D17 1.48669 0.00008 0.00000 -0.04963 -0.05067 1.43601 D18 -3.13104 -0.00043 0.00000 0.01205 0.01290 -3.11814 D19 0.00410 -0.00005 0.00000 0.01150 0.01165 0.01575 D20 -1.66953 -0.00025 0.00000 -0.06144 -0.06074 -1.73027 D21 1.75810 0.00049 0.00000 -0.04010 -0.04153 1.71657 D22 -1.37747 0.00014 0.00000 -0.03959 -0.04037 -1.41784 D23 -0.26676 0.00030 0.00000 0.00860 0.00895 -0.25781 D24 -0.50454 0.00004 0.00000 0.10183 0.10185 -0.40270 D25 1.52774 -0.00003 0.00000 0.07056 0.07100 1.59873 D26 -2.59991 0.00002 0.00000 0.05860 0.05824 -2.54167 D27 2.47993 0.00059 0.00000 -0.26159 -0.25827 2.22166 D28 0.15087 0.00025 0.00000 -0.29406 -0.29153 -0.14066 D29 -0.94441 -0.00036 0.00000 0.06932 0.07117 -0.87324 D30 1.32511 -0.00041 0.00000 0.05256 0.05290 1.37802 D31 2.91908 -0.00013 0.00000 0.02771 0.02924 2.94832 D32 1.52034 0.00026 0.00000 0.00126 0.00016 1.52050 D33 -1.61879 0.00045 0.00000 0.01123 0.01046 -1.60833 D34 -0.33475 0.00060 0.00000 0.00722 0.00969 -0.32506 D35 -1.02733 0.00037 0.00000 0.04097 0.04325 -0.98408 D36 2.10271 0.00041 0.00000 0.04682 0.04869 2.15140 D37 -2.44781 0.00045 0.00000 -0.03671 -0.03545 -2.48326 D38 -3.14038 0.00023 0.00000 -0.00297 -0.00189 3.14091 D39 -0.01035 0.00027 0.00000 0.00289 0.00355 -0.00679 D40 0.69111 0.00025 0.00000 -0.04751 -0.04654 0.64457 D41 -0.00146 0.00002 0.00000 -0.01377 -0.01298 -0.01444 D42 3.12858 0.00006 0.00000 -0.00791 -0.00754 3.12104 D43 -0.41907 -0.00034 0.00000 -0.01537 -0.01489 -0.43396 D44 0.70098 -0.00006 0.00000 -0.00713 -0.00609 0.69489 D45 -2.42993 -0.00009 0.00000 -0.01254 -0.01112 -2.44106 Item Value Threshold Converged? Maximum Force 0.004350 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.332911 0.001800 NO RMS Displacement 0.076809 0.001200 NO Predicted change in Energy=-1.706462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197379 1.435491 -0.313531 2 6 0 -1.122537 0.232665 -0.865360 3 6 0 -0.605936 -0.919077 -0.136236 4 6 0 0.664657 -1.329549 -0.196679 5 1 0 -0.818832 1.588864 0.708737 6 1 0 -1.648254 2.342342 -0.739955 7 1 0 -1.474328 0.029106 -1.893458 8 1 0 -1.358468 -1.458553 0.468351 9 1 0 1.436284 -0.795889 -0.774864 10 1 0 1.017690 -2.223591 0.334876 11 6 0 1.721270 1.495004 2.461822 12 1 0 1.645113 2.505201 2.888244 13 1 0 0.804715 0.913260 2.466987 14 6 0 2.842645 1.003366 1.955165 15 1 0 2.890976 -0.011006 1.535450 16 1 0 3.783554 1.568421 1.915424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325483 0.000000 3 C 2.434179 1.457741 0.000000 4 C 3.335608 2.466113 1.336618 0.000000 5 H 1.100841 2.099832 2.655009 3.396712 0.000000 6 H 1.098865 2.177806 3.476745 4.373498 1.831496 7 H 2.133258 1.105522 2.177380 3.049633 3.103859 8 H 3.002129 2.166718 1.105832 2.133528 3.104149 9 H 3.482537 2.759289 2.143288 1.102042 3.601897 10 H 4.326181 3.471935 2.135384 1.098405 4.248223 11 C 4.027982 4.555313 4.241884 4.020218 3.087756 12 H 4.413094 5.187856 5.093170 5.018301 3.414814 13 H 3.465889 3.909226 3.481977 3.484956 2.486723 14 C 4.653548 4.926664 4.467937 3.849228 3.911880 15 H 4.714417 4.683113 3.980894 3.113731 4.123798 16 H 5.458535 5.795406 5.446520 4.752549 4.757990 6 7 8 9 10 6 H 0.000000 7 H 2.590730 0.000000 8 H 3.998847 2.793688 0.000000 9 H 4.400464 3.225450 3.129751 0.000000 10 H 5.395392 4.031162 2.499845 1.856092 0.000000 11 C 4.724728 5.597247 4.709799 3.975618 4.341298 12 H 4.902715 6.223073 5.530708 4.935500 5.410621 13 H 4.282967 4.998925 3.781455 3.718826 3.798827 14 C 5.405988 5.864925 5.091268 3.559246 4.045869 15 H 5.596456 5.551116 4.614311 2.840725 3.137851 16 H 6.095451 6.672510 6.139786 4.282206 4.952524 11 12 13 14 15 11 C 0.000000 12 H 1.099151 0.000000 13 H 1.085599 1.848785 0.000000 14 C 1.325100 2.135468 2.103150 0.000000 15 H 2.120010 3.116652 2.464652 1.098839 0.000000 16 H 2.134703 2.529202 3.099506 1.098260 1.853554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414465 -1.592714 0.167291 2 6 0 -2.038311 -0.425035 0.232477 3 6 0 -1.533872 0.757750 -0.454231 4 6 0 -0.752019 1.676135 0.121810 5 1 0 -0.463164 -1.670689 -0.381159 6 1 0 -1.753163 -2.557639 0.569421 7 1 0 -2.987665 -0.289946 0.782620 8 1 0 -1.867247 0.859985 -1.503646 9 1 0 -0.389976 1.584656 1.158658 10 1 0 -0.416950 2.577187 -0.409535 11 6 0 2.458791 -0.674799 -0.449113 12 1 0 2.950138 -1.657468 -0.481900 13 1 0 1.623672 -0.544869 -1.130449 14 6 0 2.833180 0.297247 0.369941 15 1 0 2.324315 1.271091 0.381471 16 1 0 3.660218 0.196184 1.085461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2335638 1.4879686 1.1804213 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7975427749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.001045 -0.000698 -0.010938 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785936709385E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002208242 0.009810730 0.011036913 2 6 -0.002699600 -0.003315005 -0.005340819 3 6 0.008714522 -0.005876079 -0.003472480 4 6 -0.004918664 0.002594746 -0.000079405 5 1 0.000655276 0.002183025 0.001644567 6 1 0.002130180 -0.004979360 -0.005587261 7 1 0.000224984 -0.000211724 0.001695149 8 1 0.000924472 0.000332248 -0.001054212 9 1 -0.002345445 -0.001795373 0.001028044 10 1 -0.000383845 0.000963390 0.000125827 11 6 0.005940172 0.005005674 -0.000408721 12 1 0.000081356 -0.000939725 -0.000260189 13 1 -0.009293039 -0.003392137 0.001593116 14 6 0.002416371 0.000141103 -0.000640972 15 1 0.000996131 -0.000083475 -0.000703525 16 1 -0.000234629 -0.000438038 0.000423969 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036913 RMS 0.003757305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008058400 RMS 0.001927694 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00683 -0.00276 0.00990 0.01277 0.01484 Eigenvalues --- 0.01705 0.01723 0.01845 0.02074 0.02153 Eigenvalues --- 0.02242 0.02263 0.02763 0.02969 0.03395 Eigenvalues --- 0.03628 0.04350 0.04930 0.05288 0.05581 Eigenvalues --- 0.06057 0.06542 0.07173 0.07727 0.08394 Eigenvalues --- 0.11575 0.12051 0.12518 0.20190 0.21562 Eigenvalues --- 0.24757 0.31310 0.34489 0.35523 0.36339 Eigenvalues --- 0.36573 0.36648 0.37038 0.44793 0.69470 Eigenvalues --- 0.71826 0.82506 Eigenvectors required to have negative eigenvalues: R12 R11 R13 R14 R4 1 -0.44418 -0.38330 -0.28759 -0.28122 -0.18701 A18 D24 D17 D7 D20 1 0.18144 -0.18004 0.17345 -0.15923 0.15008 RFO step: Lambda0=1.054776965D-03 Lambda=-3.75272707D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.05054514 RMS(Int)= 0.00163553 Iteration 2 RMS(Cart)= 0.00150080 RMS(Int)= 0.00070205 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00070204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50480 0.00806 0.00000 0.00581 0.00591 2.51071 R2 2.08029 0.00151 0.00000 0.00142 0.00186 2.08215 R3 2.07655 -0.00282 0.00000 -0.00422 -0.00422 2.07234 R4 6.54958 -0.00127 0.00000 -0.12791 -0.12854 6.42104 R5 2.75473 0.00206 0.00000 0.00802 0.00823 2.76296 R6 2.08913 -0.00161 0.00000 -0.00240 -0.00240 2.08673 R7 2.52584 -0.00696 0.00000 0.00039 0.00023 2.52607 R8 2.08972 -0.00137 0.00000 -0.00101 -0.00101 2.08871 R9 2.08256 -0.00277 0.00000 -0.00176 -0.00205 2.08051 R10 2.07568 -0.00085 0.00000 -0.00032 -0.00032 2.07537 R11 5.88410 0.00124 0.00000 -0.12865 -0.12881 5.75528 R12 5.83501 0.00087 0.00000 -0.10483 -0.10403 5.73098 R13 4.69923 -0.00128 0.00000 -0.09264 -0.09292 4.60631 R14 6.72600 0.00092 0.00000 -0.11247 -0.11238 6.61362 R15 2.07710 -0.00097 0.00000 -0.00170 -0.00170 2.07540 R16 2.05149 0.00782 0.00000 0.00629 0.00633 2.05782 R17 2.50408 0.00289 0.00000 -0.00393 -0.00373 2.50034 R18 2.07651 0.00118 0.00000 0.00169 0.00158 2.07808 R19 2.07541 -0.00044 0.00000 -0.00023 -0.00023 2.07518 A1 2.08705 0.00134 0.00000 -0.00956 -0.01082 2.07622 A2 2.22749 -0.00505 0.00000 -0.04330 -0.04377 2.18372 A3 1.73619 -0.00024 0.00000 -0.02437 -0.02401 1.71218 A4 1.96760 0.00380 0.00000 0.05410 0.05545 2.02306 A5 2.30863 0.00492 0.00000 0.05560 0.05212 2.36076 A6 2.12792 0.00106 0.00000 0.01181 0.01184 2.13976 A7 2.13683 -0.00008 0.00000 -0.00384 -0.00395 2.13288 A8 2.01799 -0.00094 0.00000 -0.00738 -0.00749 2.01049 A9 2.16144 0.00074 0.00000 0.02065 0.02070 2.18214 A10 2.00175 -0.00022 0.00000 -0.01133 -0.01138 1.99037 A11 2.11976 -0.00050 0.00000 -0.00911 -0.00916 2.11060 A12 2.14195 0.00051 0.00000 0.01039 0.01038 2.15233 A13 2.13365 -0.00050 0.00000 -0.00640 -0.00626 2.12739 A14 2.12290 0.00093 0.00000 -0.02799 -0.02822 2.09469 A15 2.00756 -0.00002 0.00000 -0.00401 -0.00414 2.00342 A16 1.14414 -0.00091 0.00000 0.01364 0.01386 1.15800 A17 1.41584 0.00028 0.00000 0.01086 0.01084 1.42668 A18 2.50795 -0.00214 0.00000 -0.07730 -0.07722 2.43073 A19 1.69012 0.00152 0.00000 -0.02476 -0.02522 1.66490 A20 1.70654 0.00025 0.00000 -0.03942 -0.03880 1.66774 A21 2.08330 -0.00046 0.00000 0.03684 0.03658 2.11987 A22 2.01769 -0.00015 0.00000 -0.01662 -0.01757 2.00011 A23 2.15072 -0.00018 0.00000 -0.00053 -0.00069 2.15003 A24 2.11470 0.00034 0.00000 0.01716 0.01828 2.13298 A25 1.98575 -0.00211 0.00000 -0.03409 -0.03502 1.95072 A26 1.71777 0.00107 0.00000 0.02152 0.02175 1.73952 A27 0.73437 -0.00045 0.00000 0.01012 0.01019 0.74456 A28 2.17834 -0.00026 0.00000 -0.02860 -0.02895 2.14939 A29 2.12441 0.00110 0.00000 0.01340 0.01319 2.13760 A30 2.15072 -0.00074 0.00000 -0.00380 -0.00377 2.14695 A31 2.00804 -0.00036 0.00000 -0.00960 -0.00942 1.99863 A32 2.17967 0.00043 0.00000 -0.02327 -0.02367 2.15600 D1 0.04943 -0.00104 0.00000 -0.02171 -0.02191 0.02751 D2 -3.12552 0.00040 0.00000 0.00034 0.00001 -3.12551 D3 -3.03929 -0.00345 0.00000 -0.05470 -0.05292 -3.09221 D4 0.06895 -0.00201 0.00000 -0.03266 -0.03100 0.03795 D5 0.24554 -0.00162 0.00000 0.01827 0.01755 0.26309 D6 -2.92940 -0.00018 0.00000 0.04031 0.03947 -2.88993 D7 1.09586 -0.00211 0.00000 0.02827 0.02719 1.12305 D8 -2.09113 -0.00030 0.00000 0.05405 0.05270 -2.03843 D9 1.99346 -0.00301 0.00000 -0.05288 -0.05387 1.93959 D10 -0.99473 0.00024 0.00000 0.03833 0.04176 -0.95297 D11 -1.65134 0.00122 0.00000 -0.05877 -0.05862 -1.70997 D12 1.51343 0.00040 0.00000 -0.06893 -0.06881 1.44462 D13 1.52147 -0.00014 0.00000 -0.07944 -0.07916 1.44231 D14 -1.59695 -0.00096 0.00000 -0.08960 -0.08934 -1.68629 D15 0.04814 -0.00127 0.00000 -0.00929 -0.00898 0.03916 D16 -3.10115 -0.00097 0.00000 -0.01206 -0.01197 -3.11312 D17 1.43601 -0.00168 0.00000 -0.00149 -0.00162 1.43439 D18 -3.11814 -0.00039 0.00000 0.00154 0.00187 -3.11627 D19 0.01575 -0.00009 0.00000 -0.00123 -0.00112 0.01464 D20 -1.73027 -0.00081 0.00000 0.00933 0.00923 -1.72104 D21 1.71657 0.00046 0.00000 -0.03725 -0.03741 1.67916 D22 -1.41784 0.00018 0.00000 -0.03465 -0.03460 -1.45244 D23 -0.25781 -0.00009 0.00000 -0.00801 -0.00817 -0.26598 D24 -0.40270 -0.00034 0.00000 -0.01041 -0.00991 -0.41261 D25 1.59873 -0.00036 0.00000 0.01448 0.01455 1.61328 D26 -2.54167 -0.00012 0.00000 -0.00381 -0.00349 -2.54516 D27 2.22166 0.00029 0.00000 -0.06923 -0.06973 2.15193 D28 -0.14066 0.00066 0.00000 -0.05963 -0.05955 -0.20022 D29 -0.87324 -0.00047 0.00000 0.02693 0.02697 -0.84627 D30 1.37802 0.00026 0.00000 0.01382 0.01386 1.39188 D31 2.94832 -0.00036 0.00000 0.03675 0.03683 2.98516 D32 1.52050 0.00147 0.00000 -0.02337 -0.02317 1.49733 D33 -1.60833 0.00122 0.00000 -0.02444 -0.02445 -1.63278 D34 -0.32506 0.00002 0.00000 0.00183 0.00233 -0.32273 D35 -0.98408 0.00033 0.00000 -0.02149 -0.02141 -1.00549 D36 2.15140 0.00014 0.00000 -0.02134 -0.02107 2.13033 D37 -2.48326 0.00034 0.00000 0.02400 0.02430 -2.45895 D38 3.14091 0.00066 0.00000 0.00068 0.00056 3.14148 D39 -0.00679 0.00047 0.00000 0.00083 0.00090 -0.00589 D40 0.64457 0.00061 0.00000 0.02504 0.02559 0.67016 D41 -0.01444 0.00093 0.00000 0.00173 0.00185 -0.01259 D42 3.12104 0.00074 0.00000 0.00188 0.00219 3.12323 D43 -0.43396 0.00064 0.00000 -0.00485 -0.00484 -0.43879 D44 0.69489 0.00048 0.00000 0.02835 0.02892 0.72381 D45 -2.44106 0.00066 0.00000 0.02820 0.02859 -2.41246 Item Value Threshold Converged? Maximum Force 0.008058 0.000450 NO RMS Force 0.001928 0.000300 NO Maximum Displacement 0.168048 0.001800 NO RMS Displacement 0.051028 0.001200 NO Predicted change in Energy=-1.125821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204381 1.462072 -0.261411 2 6 0 -1.085157 0.267124 -0.829826 3 6 0 -0.562041 -0.896354 -0.115406 4 6 0 0.697463 -1.338349 -0.187251 5 1 0 -0.873733 1.592097 0.781558 6 1 0 -1.631055 2.350056 -0.743119 7 1 0 -1.385401 0.080454 -1.875951 8 1 0 -1.312470 -1.417755 0.506427 9 1 0 1.481736 -0.836947 -0.775150 10 1 0 1.029188 -2.235495 0.352391 11 6 0 1.678730 1.473540 2.415013 12 1 0 1.598437 2.494404 2.811939 13 1 0 0.755637 0.897325 2.456104 14 6 0 2.797800 0.977812 1.912424 15 1 0 2.865060 -0.046522 1.518086 16 1 0 3.731355 1.552595 1.849147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328612 0.000000 3 C 2.448692 1.462097 0.000000 4 C 3.385982 2.483582 1.336739 0.000000 5 H 1.101825 2.096857 2.663472 3.463345 0.000000 6 H 1.096635 2.155024 3.475053 4.397194 1.863512 7 H 2.132692 1.104250 2.175222 3.033649 3.099874 8 H 2.982393 2.162420 1.105296 2.127751 3.054079 9 H 3.572764 2.794799 2.148445 1.100960 3.724490 10 H 4.363208 3.482986 2.131699 1.098237 4.296015 11 C 3.933918 4.429841 4.128011 3.954919 3.032705 12 H 4.285671 5.042311 4.973354 4.949434 3.323888 13 H 3.397867 3.818771 3.400915 3.462507 2.437552 14 C 4.580123 4.806492 4.348922 3.766252 3.890547 15 H 4.690716 4.606004 3.890440 3.045566 4.148025 16 H 5.368812 5.659339 5.318841 4.659290 4.727382 6 7 8 9 10 6 H 0.000000 7 H 2.548479 0.000000 8 H 3.982369 2.815257 0.000000 9 H 4.455051 3.205286 3.128476 0.000000 10 H 5.413345 4.019871 2.485113 1.852589 0.000000 11 C 4.657978 5.453618 4.577070 3.943894 4.293397 12 H 4.805090 6.058610 5.393863 4.896808 5.361471 13 H 4.247559 4.900818 3.665775 3.738439 3.783517 14 C 5.343194 5.714561 4.960836 3.499776 3.985854 15 H 5.574197 5.440774 4.511706 2.792362 3.085592 16 H 6.009262 6.498057 6.005502 4.202099 4.887905 11 12 13 14 15 11 C 0.000000 12 H 1.098253 0.000000 13 H 1.088951 1.840541 0.000000 14 C 1.323125 2.132522 2.114828 0.000000 15 H 2.126604 3.120047 2.494071 1.099675 0.000000 16 H 2.130662 2.522560 3.106875 1.098137 1.848579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399961 -1.607626 0.150376 2 6 0 -1.987493 -0.419567 0.242750 3 6 0 -1.479709 0.766008 -0.445941 4 6 0 -0.712152 1.707538 0.111956 5 1 0 -0.479200 -1.702405 -0.447315 6 1 0 -1.768796 -2.531409 0.612106 7 1 0 -2.903172 -0.260636 0.839106 8 1 0 -1.796121 0.843262 -1.502158 9 1 0 -0.355315 1.658782 1.152342 10 1 0 -0.380552 2.592478 -0.447552 11 6 0 2.381192 -0.694758 -0.437210 12 1 0 2.844646 -1.690433 -0.435656 13 1 0 1.565370 -0.575635 -1.148587 14 6 0 2.765598 0.284293 0.365504 15 1 0 2.293134 1.277233 0.353953 16 1 0 3.575153 0.173443 1.099151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1461718 1.5665181 1.2214471 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.2833156195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002652 -0.000100 0.004059 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779122241210E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137212 0.001051264 0.007370889 2 6 0.002990549 -0.005400111 -0.003014113 3 6 0.005752902 -0.001643728 -0.003107372 4 6 -0.006226618 0.004042366 -0.000716804 5 1 -0.000943936 0.004679051 -0.000158784 6 1 0.001314068 -0.002008446 -0.001432762 7 1 -0.000252055 -0.000259634 0.000820943 8 1 0.000366180 -0.000335445 -0.000556175 9 1 -0.002529863 -0.000947813 0.000620004 10 1 -0.000290754 0.000487942 0.000077086 11 6 0.001349347 0.004675011 0.000726171 12 1 0.000598331 0.000185514 0.000017520 13 1 -0.006331693 -0.003409189 0.000936968 14 6 0.004431167 -0.001483183 -0.001769912 15 1 -0.000202606 0.000351655 -0.000251803 16 1 0.000112192 0.000014747 0.000438144 ------------------------------------------------------------------- Cartesian Forces: Max 0.007370889 RMS 0.002686020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008581246 RMS 0.001593668 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00623 -0.00191 0.00992 0.01285 0.01481 Eigenvalues --- 0.01684 0.01715 0.01839 0.02072 0.02139 Eigenvalues --- 0.02243 0.02271 0.02772 0.03046 0.03456 Eigenvalues --- 0.03579 0.04349 0.05028 0.05126 0.05785 Eigenvalues --- 0.06043 0.06599 0.07181 0.07746 0.08438 Eigenvalues --- 0.11558 0.12063 0.12494 0.20336 0.21704 Eigenvalues --- 0.24772 0.31221 0.34532 0.35514 0.36342 Eigenvalues --- 0.36573 0.36651 0.37029 0.44970 0.69506 Eigenvalues --- 0.71804 0.82515 Eigenvectors required to have negative eigenvalues: R12 R11 D7 R13 D28 1 -0.38999 -0.31897 -0.23092 -0.22207 0.21930 D8 A18 R14 D24 D27 1 -0.21730 0.21505 -0.21437 -0.18713 0.18548 RFO step: Lambda0=8.872102351D-04 Lambda=-3.52646874D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04731315 RMS(Int)= 0.00112952 Iteration 2 RMS(Cart)= 0.00100177 RMS(Int)= 0.00060030 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00060030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51071 0.00515 0.00000 0.00164 0.00170 2.51241 R2 2.08215 0.00014 0.00000 -0.00348 -0.00149 2.08066 R3 2.07234 -0.00151 0.00000 0.00097 0.00097 2.07330 R4 6.42104 -0.00206 0.00000 -0.14316 -0.14496 6.27608 R5 2.76296 -0.00343 0.00000 -0.01392 -0.01433 2.74863 R6 2.08673 -0.00067 0.00000 -0.00025 -0.00025 2.08648 R7 2.52607 -0.00858 0.00000 -0.01389 -0.01437 2.51171 R8 2.08871 -0.00040 0.00000 0.00043 0.00043 2.08914 R9 2.08051 -0.00243 0.00000 -0.01313 -0.01309 2.06742 R10 2.07537 -0.00045 0.00000 0.00047 0.00047 2.07584 R11 5.75528 0.00129 0.00000 -0.14463 -0.14496 5.61033 R12 5.73098 0.00035 0.00000 -0.10170 -0.10113 5.62985 R13 4.60631 -0.00021 0.00000 -0.05708 -0.05507 4.55123 R14 6.61362 0.00073 0.00000 -0.10810 -0.10827 6.50535 R15 2.07540 0.00014 0.00000 0.00029 0.00029 2.07569 R16 2.05782 0.00601 0.00000 0.01928 0.01903 2.07685 R17 2.50034 0.00417 0.00000 0.01103 0.01134 2.51168 R18 2.07808 0.00042 0.00000 0.00880 0.00865 2.08674 R19 2.07518 0.00008 0.00000 0.00007 0.00007 2.07525 A1 2.07622 0.00227 0.00000 0.04773 0.04894 2.12516 A2 2.18372 -0.00234 0.00000 -0.02658 -0.02719 2.15653 A3 1.71218 0.00039 0.00000 -0.00990 -0.01020 1.70198 A4 2.02306 0.00008 0.00000 -0.02116 -0.02174 2.00131 A5 2.36076 0.00160 0.00000 0.02557 0.02563 2.38639 A6 2.13976 0.00028 0.00000 -0.00614 -0.00609 2.13367 A7 2.13288 0.00012 0.00000 0.00105 0.00099 2.13387 A8 2.01049 -0.00040 0.00000 0.00498 0.00490 2.01540 A9 2.18214 -0.00097 0.00000 -0.01996 -0.01978 2.16236 A10 1.99037 0.00083 0.00000 0.01193 0.01184 2.00220 A11 2.11060 0.00014 0.00000 0.00807 0.00798 2.11858 A12 2.15233 0.00029 0.00000 -0.00044 -0.00020 2.15213 A13 2.12739 -0.00043 0.00000 0.00097 0.00083 2.12822 A14 2.09469 0.00141 0.00000 -0.01057 -0.01138 2.08330 A15 2.00342 0.00015 0.00000 -0.00048 -0.00059 2.00283 A16 1.15800 -0.00074 0.00000 0.02226 0.02270 1.18070 A17 1.42668 0.00003 0.00000 -0.00643 -0.00636 1.42033 A18 2.43073 -0.00239 0.00000 -0.09904 -0.09809 2.33264 A19 1.66490 0.00139 0.00000 -0.02451 -0.02493 1.63997 A20 1.66774 0.00094 0.00000 -0.03486 -0.03520 1.63254 A21 2.11987 -0.00147 0.00000 0.03113 0.03163 2.15150 A22 2.00011 0.00102 0.00000 0.01097 0.01081 2.01092 A23 2.15003 -0.00023 0.00000 -0.01132 -0.01130 2.13873 A24 2.13298 -0.00079 0.00000 0.00041 0.00054 2.13353 A25 1.95072 -0.00220 0.00000 -0.04840 -0.04808 1.90264 A26 1.73952 0.00037 0.00000 0.01110 0.01107 1.75059 A27 0.74456 -0.00041 0.00000 0.01178 0.01188 0.75644 A28 2.14939 -0.00011 0.00000 -0.02547 -0.02540 2.12399 A29 2.13760 0.00021 0.00000 0.00262 0.00266 2.14026 A30 2.14695 -0.00033 0.00000 -0.00293 -0.00321 2.14374 A31 1.99863 0.00012 0.00000 0.00027 0.00049 1.99912 A32 2.15600 0.00063 0.00000 -0.01557 -0.01583 2.14016 D1 0.02751 -0.00021 0.00000 -0.00318 -0.00173 0.02578 D2 -3.12551 -0.00016 0.00000 -0.01636 -0.01502 -3.14053 D3 -3.09221 -0.00115 0.00000 -0.00265 -0.00186 -3.09408 D4 0.03795 -0.00111 0.00000 -0.01584 -0.01515 0.02280 D5 0.26309 -0.00009 0.00000 0.03584 0.03452 0.29761 D6 -2.88993 -0.00004 0.00000 0.02265 0.02123 -2.86870 D7 1.12305 -0.00145 0.00000 -0.03203 -0.03090 1.09215 D8 -2.03843 -0.00062 0.00000 -0.03268 -0.03094 -2.06937 D9 1.93959 -0.00146 0.00000 -0.03558 -0.03584 1.90375 D10 -0.95297 0.00061 0.00000 0.02083 0.02075 -0.93222 D11 -1.70997 -0.00010 0.00000 -0.06026 -0.05996 -1.76992 D12 1.44462 -0.00017 0.00000 -0.06374 -0.06364 1.38098 D13 1.44231 -0.00015 0.00000 -0.04791 -0.04749 1.39482 D14 -1.68629 -0.00022 0.00000 -0.05139 -0.05117 -1.73746 D15 0.03916 -0.00077 0.00000 -0.01511 -0.01515 0.02401 D16 -3.11312 -0.00003 0.00000 -0.00847 -0.00886 -3.12198 D17 1.43439 -0.00079 0.00000 0.00733 0.00741 1.44180 D18 -3.11627 -0.00069 0.00000 -0.01141 -0.01123 -3.12750 D19 0.01464 0.00006 0.00000 -0.00476 -0.00494 0.00970 D20 -1.72104 -0.00071 0.00000 0.01103 0.01134 -1.70970 D21 1.67916 0.00130 0.00000 -0.00883 -0.00968 1.66948 D22 -1.45244 0.00061 0.00000 -0.01506 -0.01557 -1.46801 D23 -0.26598 0.00005 0.00000 -0.00797 -0.00816 -0.27414 D24 -0.41261 -0.00034 0.00000 -0.02670 -0.02688 -0.43948 D25 1.61328 -0.00061 0.00000 -0.01550 -0.01528 1.59800 D26 -2.54516 -0.00012 0.00000 -0.02200 -0.02209 -2.56725 D27 2.15193 0.00087 0.00000 -0.00047 -0.00105 2.15087 D28 -0.20022 0.00138 0.00000 0.02551 0.02549 -0.17473 D29 -0.84627 -0.00029 0.00000 -0.00030 -0.00088 -0.84715 D30 1.39188 -0.00015 0.00000 -0.01745 -0.01739 1.37449 D31 2.98516 -0.00011 0.00000 0.01766 0.01706 3.00221 D32 1.49733 0.00163 0.00000 -0.01921 -0.01913 1.47820 D33 -1.63278 0.00166 0.00000 -0.02536 -0.02543 -1.65822 D34 -0.32273 0.00029 0.00000 -0.00256 -0.00309 -0.32582 D35 -1.00549 0.00063 0.00000 -0.02530 -0.02575 -1.03123 D36 2.13033 0.00023 0.00000 -0.03259 -0.03312 2.09721 D37 -2.45895 0.00071 0.00000 0.03172 0.03153 -2.42743 D38 3.14148 0.00105 0.00000 0.00897 0.00887 -3.13284 D39 -0.00589 0.00064 0.00000 0.00168 0.00150 -0.00439 D40 0.67016 0.00069 0.00000 0.03856 0.03845 0.70861 D41 -0.01259 0.00103 0.00000 0.01581 0.01579 0.00320 D42 3.12323 0.00062 0.00000 0.00852 0.00842 3.13164 D43 -0.43879 0.00053 0.00000 -0.00359 -0.00359 -0.44239 D44 0.72381 0.00044 0.00000 0.02715 0.02664 0.75045 D45 -2.41246 0.00082 0.00000 0.03388 0.03346 -2.37900 Item Value Threshold Converged? Maximum Force 0.008581 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.182988 0.001800 NO RMS Displacement 0.047561 0.001200 NO Predicted change in Energy=-1.008924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181910 1.463797 -0.213757 2 6 0 -1.028146 0.282499 -0.804088 3 6 0 -0.533834 -0.883873 -0.089359 4 6 0 0.714741 -1.331473 -0.174927 5 1 0 -0.918560 1.622012 0.843548 6 1 0 -1.593087 2.345959 -0.720169 7 1 0 -1.288568 0.114904 -1.863884 8 1 0 -1.286343 -1.393613 0.539990 9 1 0 1.487472 -0.844773 -0.777351 10 1 0 1.049225 -2.227337 0.365646 11 6 0 1.631903 1.457237 2.374411 12 1 0 1.558712 2.490614 2.739481 13 1 0 0.708031 0.866971 2.451202 14 6 0 2.754238 0.955164 1.869573 15 1 0 2.827219 -0.080957 1.494730 16 1 0 3.680075 1.538925 1.779929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329511 0.000000 3 C 2.438654 1.454512 0.000000 4 C 3.378214 2.457316 1.329137 0.000000 5 H 1.101035 2.126266 2.701442 3.525342 0.000000 6 H 1.097146 2.141044 3.457131 4.375713 1.850486 7 H 2.133965 1.104118 2.171663 2.992963 3.120652 8 H 2.956998 2.163923 1.105525 2.125865 3.053098 9 H 3.573896 2.756771 2.135542 1.094032 3.808061 10 H 4.351798 3.461650 2.125559 1.098486 4.349489 11 C 3.823114 4.307984 4.030059 3.888086 2.979187 12 H 4.157761 4.911669 4.875270 4.880001 3.238195 13 H 3.321157 3.735349 3.325979 3.424873 2.408409 14 C 4.482436 4.680531 4.246279 3.683508 3.871286 15 H 4.623669 4.503388 3.801407 2.968857 4.165934 16 H 5.255409 5.515713 5.207804 4.566602 4.693736 6 7 8 9 10 6 H 0.000000 7 H 2.525554 0.000000 8 H 3.958092 2.837999 0.000000 9 H 4.435525 3.131761 3.119401 0.000000 10 H 5.392202 3.990260 2.486035 1.846615 0.000000 11 C 4.557062 5.319225 4.473098 3.905600 4.236832 12 H 4.682301 5.911174 5.293328 4.847473 5.306010 13 H 4.188095 4.813728 3.569384 3.736462 3.747093 14 C 5.247886 5.566778 4.859098 3.442480 3.911161 15 H 5.507704 5.315859 4.422216 2.746032 3.007166 16 H 5.891352 6.323972 5.899368 4.126646 4.806902 11 12 13 14 15 11 C 0.000000 12 H 1.098409 0.000000 13 H 1.099022 1.855527 0.000000 14 C 1.329126 2.131580 2.129092 0.000000 15 H 2.137442 3.125939 2.510849 1.104255 0.000000 16 H 2.134266 2.515280 3.120124 1.098175 1.852760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358485 -1.605268 0.138270 2 6 0 -1.929736 -0.411212 0.262785 3 6 0 -1.444237 0.759659 -0.450627 4 6 0 -0.693962 1.706756 0.103177 5 1 0 -0.471674 -1.760239 -0.495629 6 1 0 -1.732385 -2.510942 0.631912 7 1 0 -2.818471 -0.246290 0.896840 8 1 0 -1.755361 0.817517 -1.509891 9 1 0 -0.357645 1.674986 1.143747 10 1 0 -0.359692 2.587675 -0.461550 11 6 0 2.311946 -0.700521 -0.432312 12 1 0 2.764295 -1.700626 -0.391416 13 1 0 1.512960 -0.578093 -1.176947 14 6 0 2.696660 0.291264 0.364515 15 1 0 2.237413 1.294904 0.330175 16 1 0 3.487442 0.177040 1.117911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1368753 1.6484810 1.2716951 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9780053545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002472 -0.000364 0.000055 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.774923563058E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002684701 0.004271975 0.003199302 2 6 -0.001473890 0.000648120 -0.001066043 3 6 -0.001171385 -0.002935022 -0.000378240 4 6 0.001893121 -0.004257268 0.001869747 5 1 0.000189364 0.000716890 -0.000908517 6 1 0.001047298 -0.000668667 -0.001444983 7 1 0.000242010 0.000373138 0.000549561 8 1 0.000436319 -0.000010246 -0.000481851 9 1 0.001420998 0.001330740 -0.001754574 10 1 0.000075782 0.000144574 0.000206647 11 6 0.004397896 -0.002035106 -0.001852887 12 1 -0.000410860 -0.000557143 0.000105113 13 1 0.000028897 0.000831663 0.000303388 14 6 -0.003020683 -0.001054971 -0.000037011 15 1 -0.000781163 0.003368454 0.001289600 16 1 -0.000189003 -0.000167128 0.000400749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397896 RMS 0.001707198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153521 RMS 0.001031484 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01608 -0.00049 0.01038 0.01460 0.01482 Eigenvalues --- 0.01720 0.01775 0.01853 0.02086 0.02207 Eigenvalues --- 0.02239 0.02334 0.02776 0.03068 0.03442 Eigenvalues --- 0.03639 0.04447 0.04990 0.05044 0.06014 Eigenvalues --- 0.06350 0.06727 0.07232 0.07779 0.08567 Eigenvalues --- 0.11521 0.12063 0.12488 0.20985 0.22022 Eigenvalues --- 0.25317 0.31126 0.34576 0.35509 0.36348 Eigenvalues --- 0.36583 0.36654 0.37021 0.45161 0.69567 Eigenvalues --- 0.72095 0.82527 Eigenvectors required to have negative eigenvalues: R11 R12 R14 R13 R4 1 -0.44654 -0.41873 -0.31726 -0.26202 -0.24792 D7 D24 D32 D33 A20 1 -0.16567 -0.15482 -0.14417 -0.14357 -0.13950 RFO step: Lambda0=3.198618292D-05 Lambda=-7.42791523D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.09294556 RMS(Int)= 0.00905719 Iteration 2 RMS(Cart)= 0.00868490 RMS(Int)= 0.00374394 Iteration 3 RMS(Cart)= 0.00011012 RMS(Int)= 0.00374254 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00374254 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00374254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51241 0.00359 0.00000 0.01202 0.01205 2.52446 R2 2.08066 -0.00037 0.00000 -0.00527 -0.00075 2.07991 R3 2.07330 -0.00026 0.00000 -0.00391 -0.00391 2.06939 R4 6.27608 -0.00019 0.00000 -0.13452 -0.14179 6.13429 R5 2.74863 0.00415 0.00000 0.00833 0.00957 2.75820 R6 2.08648 -0.00064 0.00000 -0.00284 -0.00284 2.08364 R7 2.51171 0.00315 0.00000 -0.00173 -0.00155 2.51015 R8 2.08914 -0.00057 0.00000 -0.00175 -0.00175 2.08739 R9 2.06742 0.00207 0.00000 0.00113 0.00071 2.06813 R10 2.07584 0.00001 0.00000 -0.00096 -0.00096 2.07488 R11 5.61033 0.00050 0.00000 -0.06728 -0.06653 5.54380 R12 5.62985 0.00058 0.00000 0.02926 0.03135 5.66120 R13 4.55123 0.00011 0.00000 -0.03159 -0.02810 4.52314 R14 6.50535 0.00000 0.00000 -0.06209 -0.06262 6.44273 R15 2.07569 -0.00046 0.00000 -0.00167 -0.00167 2.07402 R16 2.07685 -0.00047 0.00000 0.00622 0.00706 2.08391 R17 2.51168 -0.00381 0.00000 -0.00646 -0.00618 2.50550 R18 2.08674 -0.00268 0.00000 -0.01570 -0.01510 2.07164 R19 2.07525 -0.00028 0.00000 0.00061 0.00061 2.07586 A1 2.12516 -0.00048 0.00000 -0.00735 -0.01984 2.10532 A2 2.15653 -0.00068 0.00000 -0.03483 -0.03821 2.11832 A3 1.70198 -0.00062 0.00000 -0.00992 -0.01100 1.69098 A4 2.00131 0.00118 0.00000 0.04310 0.05785 2.05916 A5 2.38639 0.00097 0.00000 -0.01665 -0.03747 2.34893 A6 2.13367 0.00132 0.00000 0.01728 0.01188 2.14556 A7 2.13387 -0.00090 0.00000 -0.01073 -0.00838 2.12549 A8 2.01540 -0.00040 0.00000 -0.00575 -0.00337 2.01203 A9 2.16236 0.00044 0.00000 0.01370 0.01367 2.17603 A10 2.00220 -0.00003 0.00000 -0.00487 -0.00500 1.99721 A11 2.11858 -0.00040 0.00000 -0.00862 -0.00877 2.10981 A12 2.15213 -0.00010 0.00000 -0.00369 -0.00624 2.14589 A13 2.12822 0.00008 0.00000 0.00008 0.00167 2.12989 A14 2.08330 -0.00150 0.00000 -0.05838 -0.06095 2.02236 A15 2.00283 0.00002 0.00000 0.00359 0.00454 2.00737 A16 1.18070 0.00012 0.00000 -0.02429 -0.02338 1.15732 A17 1.42033 0.00081 0.00000 0.07690 0.07787 1.49820 A18 2.33264 -0.00007 0.00000 -0.18676 -0.18663 2.14601 A19 1.63997 -0.00040 0.00000 0.00739 0.00667 1.64665 A20 1.63254 -0.00043 0.00000 -0.01042 -0.00498 1.62757 A21 2.15150 0.00081 0.00000 0.02957 0.02224 2.17374 A22 2.01092 -0.00078 0.00000 -0.01168 -0.01240 1.99852 A23 2.13873 -0.00019 0.00000 0.00087 0.00079 2.13951 A24 2.13353 0.00097 0.00000 0.01079 0.01158 2.14511 A25 1.90264 0.00036 0.00000 -0.04041 -0.04578 1.85686 A26 1.75059 0.00138 0.00000 0.05156 0.04962 1.80021 A27 0.75644 -0.00038 0.00000 -0.03402 -0.03272 0.72372 A28 2.12399 -0.00031 0.00000 -0.02706 -0.02731 2.09668 A29 2.14026 0.00095 0.00000 0.01137 0.01043 2.15069 A30 2.14374 -0.00098 0.00000 -0.01079 -0.00935 2.13439 A31 1.99912 0.00003 0.00000 -0.00060 -0.00110 1.99802 A32 2.14016 0.00104 0.00000 0.02257 0.02066 2.16083 D1 0.02578 -0.00018 0.00000 -0.01673 -0.01810 0.00768 D2 -3.14053 0.00060 0.00000 0.02390 0.02305 -3.11747 D3 -3.09408 -0.00129 0.00000 -0.07130 -0.07061 3.11850 D4 0.02280 -0.00051 0.00000 -0.03067 -0.02945 -0.00666 D5 0.29761 -0.00045 0.00000 0.12526 0.12633 0.42395 D6 -2.86870 0.00033 0.00000 0.16588 0.16749 -2.70121 D7 1.09215 -0.00096 0.00000 0.13743 0.12970 1.22185 D8 -2.06937 0.00004 0.00000 0.18662 0.17938 -1.88999 D9 1.90375 -0.00105 0.00000 -0.12101 -0.11718 1.78657 D10 -0.93222 0.00046 0.00000 0.12348 0.12198 -0.81024 D11 -1.76992 0.00125 0.00000 -0.13808 -0.13569 -1.90562 D12 1.38098 0.00033 0.00000 -0.16391 -0.16293 1.21805 D13 1.39482 0.00052 0.00000 -0.17604 -0.17430 1.22052 D14 -1.73746 -0.00040 0.00000 -0.20187 -0.20154 -1.93900 D15 0.02401 -0.00068 0.00000 -0.02838 -0.02912 -0.00512 D16 -3.12198 -0.00136 0.00000 -0.03278 -0.03440 3.12680 D17 1.44180 -0.00144 0.00000 -0.09506 -0.09569 1.34611 D18 -3.12750 0.00030 0.00000 -0.00086 -0.00020 -3.12769 D19 0.00970 -0.00038 0.00000 -0.00526 -0.00547 0.00423 D20 -1.70970 -0.00046 0.00000 -0.06754 -0.06676 -1.77647 D21 1.66948 -0.00118 0.00000 -0.07944 -0.08152 1.58796 D22 -1.46801 -0.00054 0.00000 -0.07532 -0.07658 -1.54459 D23 -0.27414 0.00056 0.00000 0.00380 0.00388 -0.27025 D24 -0.43948 -0.00009 0.00000 0.06219 0.06099 -0.37849 D25 1.59800 0.00011 0.00000 0.05797 0.05808 1.65609 D26 -2.56725 -0.00039 0.00000 0.02842 0.02864 -2.53861 D27 2.15087 0.00022 0.00000 -0.19384 -0.18921 1.96166 D28 -0.17473 0.00032 0.00000 -0.20581 -0.20147 -0.37620 D29 -0.84715 -0.00084 0.00000 0.06479 0.06666 -0.78050 D30 1.37449 -0.00077 0.00000 0.04076 0.04127 1.41576 D31 3.00221 -0.00062 0.00000 0.04861 0.05108 3.05329 D32 1.47820 -0.00009 0.00000 -0.00505 -0.00713 1.47106 D33 -1.65822 -0.00035 0.00000 -0.00050 -0.00227 -1.66049 D34 -0.32582 -0.00016 0.00000 0.02044 0.02323 -0.30260 D35 -1.03123 -0.00030 0.00000 0.02936 0.03188 -0.99935 D36 2.09721 0.00000 0.00000 0.02845 0.03026 2.12747 D37 -2.42743 -0.00017 0.00000 0.00330 0.00507 -2.42236 D38 -3.13284 -0.00031 0.00000 0.01222 0.01373 -3.11911 D39 -0.00439 0.00000 0.00000 0.01131 0.01211 0.00772 D40 0.70861 0.00011 0.00000 -0.00162 -0.00021 0.70840 D41 0.00320 -0.00003 0.00000 0.00730 0.00844 0.01164 D42 3.13164 0.00028 0.00000 0.00639 0.00682 3.13847 D43 -0.44239 -0.00069 0.00000 -0.01638 -0.01578 -0.45816 D44 0.75045 0.00010 0.00000 0.02444 0.02513 0.77558 D45 -2.37900 -0.00017 0.00000 0.02536 0.02670 -2.35230 Item Value Threshold Converged? Maximum Force 0.004154 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.486773 0.001800 NO RMS Displacement 0.095924 0.001200 NO Predicted change in Energy=-4.513858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194240 1.470640 -0.119684 2 6 0 -0.939831 0.328845 -0.764799 3 6 0 -0.505789 -0.887270 -0.084330 4 6 0 0.715657 -1.403116 -0.164294 5 1 0 -1.075346 1.536022 0.972561 6 1 0 -1.498087 2.374305 -0.658438 7 1 0 -1.030978 0.248265 -1.860683 8 1 0 -1.282328 -1.362934 0.540864 9 1 0 1.513862 -0.953133 -0.762719 10 1 0 0.999517 -2.314703 0.377917 11 6 0 1.595487 1.471395 2.327980 12 1 0 1.521742 2.514676 2.660678 13 1 0 0.674952 0.880522 2.467827 14 6 0 2.699039 0.969387 1.791280 15 1 0 2.777772 -0.064977 1.436760 16 1 0 3.609738 1.568133 1.654056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335887 0.000000 3 C 2.456615 1.459577 0.000000 4 C 3.450822 2.470007 1.328316 0.000000 5 H 1.100641 2.119920 2.704396 3.624729 0.000000 6 H 1.095074 2.122938 3.457184 4.406103 1.881910 7 H 2.133526 1.102616 2.172715 2.942028 3.112484 8 H 2.910881 2.164296 1.104598 2.119153 2.938222 9 H 3.690798 2.768408 2.131558 1.094408 3.988870 10 H 4.403294 3.472062 2.125367 1.097980 4.414378 11 C 3.711285 4.159152 3.974658 3.904914 2.995778 12 H 4.024547 4.750904 4.818629 4.896870 3.248440 13 H 3.246125 3.655372 3.321558 3.484928 2.393542 14 C 4.365851 4.492795 4.151628 3.658804 3.903505 15 H 4.534040 4.338495 3.711019 2.933652 4.198237 16 H 5.121900 5.299555 5.097898 4.528844 4.734498 6 7 8 9 10 6 H 0.000000 7 H 2.486690 0.000000 8 H 3.930881 2.902855 0.000000 9 H 4.489382 3.020777 3.112225 0.000000 10 H 5.412841 3.962707 2.477748 1.849182 0.000000 11 C 4.393647 5.093061 4.416903 3.929049 4.300286 12 H 4.489498 5.665306 5.233763 4.872926 5.367179 13 H 4.089867 4.695311 3.546439 3.808213 3.831778 14 C 5.058732 5.269713 4.780643 3.409346 3.958688 15 H 5.350039 5.047557 4.355656 2.687750 3.056895 16 H 5.664575 5.969228 5.810565 4.073117 4.849557 11 12 13 14 15 11 C 0.000000 12 H 1.097525 0.000000 13 H 1.102757 1.850595 0.000000 14 C 1.325853 2.128333 2.136010 0.000000 15 H 2.133661 3.119326 2.525652 1.096262 0.000000 16 H 2.126203 2.503789 3.122179 1.098500 1.845653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268462 -1.659611 0.090705 2 6 0 -1.815900 -0.462591 0.318846 3 6 0 -1.448043 0.734159 -0.431378 4 6 0 -0.753160 1.752410 0.063321 5 1 0 -0.497714 -1.785035 -0.684940 6 1 0 -1.548194 -2.536748 0.683637 7 1 0 -2.573014 -0.310755 1.105920 8 1 0 -1.781878 0.733906 -1.484321 9 1 0 -0.394830 1.782216 1.096974 10 1 0 -0.488401 2.627122 -0.545235 11 6 0 2.270576 -0.669325 -0.427159 12 1 0 2.731474 -1.662670 -0.353678 13 1 0 1.501367 -0.578898 -1.212152 14 6 0 2.605376 0.334077 0.372203 15 1 0 2.137560 1.324216 0.321580 16 1 0 3.371307 0.231939 1.152984 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9637210 1.7469499 1.3161599 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4049438823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.002473 -0.002618 -0.012369 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775223313749E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002809753 -0.008293529 -0.002341686 2 6 0.002896389 0.000999344 0.002552192 3 6 -0.006276686 0.003503031 0.001093282 4 6 0.002438901 -0.002213156 -0.000195927 5 1 -0.001675361 0.003741682 -0.001709651 6 1 -0.001266023 0.001704728 0.002290038 7 1 -0.000516139 0.000072062 -0.000306004 8 1 -0.000422503 -0.000491094 -0.000051178 9 1 0.001870169 0.000887208 -0.001409350 10 1 -0.000073865 -0.000316137 -0.000303481 11 6 -0.002294539 -0.001640231 0.000246333 12 1 0.000008986 0.000293576 0.000693766 13 1 0.002519212 0.001293652 -0.000555329 14 6 0.000353702 0.002306798 0.000023070 15 1 -0.000739984 -0.001740348 -0.000046199 16 1 0.000367989 -0.000107587 0.000020125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293529 RMS 0.002163302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215206 RMS 0.000907434 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01615 -0.00067 0.00985 0.01439 0.01488 Eigenvalues --- 0.01711 0.01729 0.01814 0.02058 0.02167 Eigenvalues --- 0.02210 0.02319 0.02780 0.02988 0.03275 Eigenvalues --- 0.03583 0.04366 0.04541 0.04956 0.05977 Eigenvalues --- 0.06318 0.06759 0.07171 0.07724 0.08533 Eigenvalues --- 0.11427 0.12067 0.12435 0.21132 0.21667 Eigenvalues --- 0.24788 0.31037 0.34576 0.35494 0.36341 Eigenvalues --- 0.36581 0.36648 0.37013 0.45181 0.69248 Eigenvalues --- 0.71908 0.82493 Eigenvectors required to have negative eigenvalues: R11 R12 R14 R13 R4 1 0.44982 0.41498 0.31428 0.26812 0.23572 D7 D24 D32 A20 D33 1 0.16552 0.14676 0.14664 0.14576 0.14358 RFO step: Lambda0=1.172653254D-06 Lambda=-7.36226744D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.08626533 RMS(Int)= 0.00547591 Iteration 2 RMS(Cart)= 0.00577197 RMS(Int)= 0.00242468 Iteration 3 RMS(Cart)= 0.00003925 RMS(Int)= 0.00242436 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00242436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 -0.00331 0.00000 -0.00974 -0.01064 2.51382 R2 2.07991 -0.00092 0.00000 -0.00699 -0.00290 2.07701 R3 2.06939 0.00063 0.00000 0.00212 0.00212 2.07151 R4 6.13429 -0.00087 0.00000 -0.13735 -0.14436 5.98993 R5 2.75820 -0.00247 0.00000 -0.00759 -0.00755 2.75065 R6 2.08364 0.00034 0.00000 0.00110 0.00110 2.08474 R7 2.51015 0.00422 0.00000 0.00710 0.00731 2.51746 R8 2.08739 0.00048 0.00000 0.00009 0.00009 2.08748 R9 2.06813 0.00222 0.00000 -0.00039 -0.00037 2.06776 R10 2.07488 0.00009 0.00000 -0.00020 -0.00020 2.07468 R11 5.54380 -0.00011 0.00000 -0.07897 -0.07798 5.46582 R12 5.66120 0.00004 0.00000 0.02882 0.02957 5.69077 R13 4.52314 0.00109 0.00000 0.00921 0.01407 4.53721 R14 6.44273 0.00049 0.00000 -0.05770 -0.05743 6.38530 R15 2.07402 0.00049 0.00000 0.00072 0.00072 2.07474 R16 2.08391 -0.00224 0.00000 -0.01008 -0.01035 2.07356 R17 2.50550 0.00035 0.00000 0.00326 0.00342 2.50891 R18 2.07164 0.00158 0.00000 0.01795 0.01875 2.09039 R19 2.07586 0.00024 0.00000 -0.00048 -0.00048 2.07538 A1 2.10532 0.00109 0.00000 -0.00060 -0.00860 2.09671 A2 2.11832 0.00151 0.00000 0.03698 0.03661 2.15493 A3 1.69098 0.00053 0.00000 -0.00256 -0.00458 1.68640 A4 2.05916 -0.00258 0.00000 -0.03612 -0.02785 2.03130 A5 2.34893 -0.00171 0.00000 -0.09375 -0.09707 2.25185 A6 2.14556 0.00012 0.00000 -0.02424 -0.03040 2.11516 A7 2.12549 -0.00030 0.00000 0.00817 0.01121 2.13670 A8 2.01203 0.00019 0.00000 0.01625 0.01929 2.03132 A9 2.17603 -0.00118 0.00000 -0.02066 -0.02202 2.15401 A10 1.99721 0.00066 0.00000 0.01457 0.01524 2.01245 A11 2.10981 0.00053 0.00000 0.00614 0.00680 2.11661 A12 2.14589 0.00030 0.00000 0.00280 0.00133 2.14722 A13 2.12989 -0.00021 0.00000 -0.00137 -0.00057 2.12933 A14 2.02236 -0.00029 0.00000 -0.05010 -0.05173 1.97063 A15 2.00737 -0.00010 0.00000 -0.00141 -0.00075 2.00661 A16 1.15732 -0.00018 0.00000 -0.02463 -0.02436 1.13295 A17 1.49820 0.00030 0.00000 0.07324 0.07429 1.57249 A18 2.14601 -0.00039 0.00000 -0.17341 -0.17220 1.97381 A19 1.64665 -0.00011 0.00000 0.01193 0.01171 1.65836 A20 1.62757 0.00018 0.00000 0.00262 0.00592 1.63349 A21 2.17374 -0.00012 0.00000 0.01504 0.00907 2.18281 A22 1.99852 0.00043 0.00000 0.00702 0.00795 2.00647 A23 2.13951 0.00000 0.00000 0.00343 0.00433 2.14384 A24 2.14511 -0.00043 0.00000 -0.01035 -0.01224 2.13287 A25 1.85686 0.00049 0.00000 -0.04825 -0.05077 1.80610 A26 1.80021 0.00019 0.00000 0.02965 0.02792 1.82813 A27 0.72372 -0.00010 0.00000 -0.03384 -0.03289 0.69083 A28 2.09668 -0.00029 0.00000 -0.02543 -0.02522 2.07146 A29 2.15069 -0.00017 0.00000 -0.01099 -0.01144 2.13925 A30 2.13439 0.00017 0.00000 0.00810 0.00897 2.14336 A31 1.99802 0.00000 0.00000 0.00276 0.00228 2.00029 A32 2.16083 0.00001 0.00000 0.02232 0.02110 2.18193 D1 0.00768 0.00045 0.00000 -0.00042 -0.00090 0.00678 D2 -3.11747 -0.00043 0.00000 -0.01397 -0.01256 -3.13003 D3 3.11850 0.00117 0.00000 0.00916 0.00524 3.12374 D4 -0.00666 0.00029 0.00000 -0.00439 -0.00641 -0.01307 D5 0.42395 0.00128 0.00000 0.13828 0.13796 0.56191 D6 -2.70121 0.00040 0.00000 0.12473 0.12631 -2.57490 D7 1.22185 0.00012 0.00000 0.10223 0.09591 1.31776 D8 -1.88999 -0.00064 0.00000 0.09172 0.08909 -1.80090 D9 1.78657 0.00081 0.00000 -0.07665 -0.07402 1.71255 D10 -0.81024 -0.00063 0.00000 0.01690 0.01004 -0.80020 D11 -1.90562 -0.00038 0.00000 -0.14328 -0.14014 -2.04576 D12 1.21805 -0.00015 0.00000 -0.13998 -0.13859 1.07946 D13 1.22052 0.00044 0.00000 -0.13058 -0.12919 1.09133 D14 -1.93900 0.00067 0.00000 -0.12728 -0.12765 -2.06664 D15 -0.00512 0.00033 0.00000 -0.00347 -0.00440 -0.00952 D16 3.12680 0.00009 0.00000 -0.00110 -0.00307 3.12373 D17 1.34611 0.00004 0.00000 -0.06093 -0.06268 1.28343 D18 -3.12769 0.00008 0.00000 -0.00703 -0.00609 -3.13378 D19 0.00423 -0.00016 0.00000 -0.00466 -0.00476 -0.00053 D20 -1.77647 -0.00020 0.00000 -0.06450 -0.06437 -1.84083 D21 1.58796 -0.00073 0.00000 -0.07532 -0.07749 1.51046 D22 -1.54459 -0.00051 0.00000 -0.07753 -0.07873 -1.62333 D23 -0.27025 -0.00019 0.00000 0.00005 0.00007 -0.27018 D24 -0.37849 -0.00049 0.00000 0.03637 0.03480 -0.34369 D25 1.65609 -0.00013 0.00000 0.04404 0.04394 1.70003 D26 -2.53861 -0.00034 0.00000 0.01062 0.01025 -2.52836 D27 1.96166 0.00120 0.00000 -0.13499 -0.13147 1.83020 D28 -0.37620 0.00111 0.00000 -0.15369 -0.15077 -0.52698 D29 -0.78050 0.00001 0.00000 0.06418 0.06493 -0.71557 D30 1.41576 -0.00044 0.00000 0.02810 0.02820 1.44396 D31 3.05329 -0.00018 0.00000 0.04323 0.04469 3.09798 D32 1.47106 0.00020 0.00000 -0.00668 -0.00799 1.46307 D33 -1.66049 0.00013 0.00000 -0.01839 -0.01937 -1.67986 D34 -0.30260 0.00022 0.00000 0.01972 0.02078 -0.28182 D35 -0.99935 0.00013 0.00000 0.03599 0.03753 -0.96182 D36 2.12747 0.00018 0.00000 0.02437 0.02506 2.15253 D37 -2.42236 0.00006 0.00000 -0.00640 -0.00550 -2.42785 D38 -3.11911 -0.00003 0.00000 0.00986 0.01126 -3.10785 D39 0.00772 0.00002 0.00000 -0.00176 -0.00121 0.00650 D40 0.70840 0.00013 0.00000 0.00626 0.00679 0.71519 D41 0.01164 0.00004 0.00000 0.02253 0.02355 0.03519 D42 3.13847 0.00009 0.00000 0.01091 0.01108 -3.13364 D43 -0.45816 -0.00051 0.00000 -0.01602 -0.01584 -0.47400 D44 0.77558 -0.00002 0.00000 0.01802 0.01788 0.79346 D45 -2.35230 -0.00007 0.00000 0.02876 0.02935 -2.32295 Item Value Threshold Converged? Maximum Force 0.004215 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.455435 0.001800 NO RMS Displacement 0.088345 0.001200 NO Predicted change in Energy=-4.582060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171997 1.451859 -0.056526 2 6 0 -0.833686 0.364347 -0.743873 3 6 0 -0.493561 -0.879105 -0.067962 4 6 0 0.706195 -1.452726 -0.147061 5 1 0 -1.192839 1.425933 1.042079 6 1 0 -1.419053 2.411156 -0.525949 7 1 0 -0.789972 0.351070 -1.846126 8 1 0 -1.301723 -1.321679 0.541339 9 1 0 1.528935 -1.035778 -0.735750 10 1 0 0.942643 -2.382893 0.386049 11 6 0 1.552825 1.490950 2.277310 12 1 0 1.464503 2.540840 2.586061 13 1 0 0.662639 0.877030 2.463575 14 6 0 2.651321 0.994094 1.721321 15 1 0 2.724750 -0.056653 1.383405 16 1 0 3.550189 1.597613 1.537083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330257 0.000000 3 C 2.427715 1.455580 0.000000 4 C 3.460118 2.455437 1.332183 0.000000 5 H 1.099108 2.108455 2.652241 3.647885 0.000000 6 H 1.096196 2.139993 3.448493 4.426039 1.865623 7 H 2.135497 1.103199 2.182443 2.894653 3.107951 8 H 2.840208 2.171063 1.104648 2.126688 2.794990 9 H 3.734263 2.746342 2.135644 1.094213 4.077837 10 H 4.401465 3.461126 2.128423 1.097872 4.415633 11 C 3.587892 4.011510 3.912180 3.906352 3.011427 12 H 3.888480 4.594263 4.751198 4.898322 3.269306 13 H 3.169735 3.576249 3.290819 3.499298 2.400988 14 C 4.241232 4.314978 4.074394 3.641607 3.927520 15 H 4.419689 4.167135 3.624971 2.892389 4.202626 16 H 4.985967 5.093335 5.006217 4.497690 4.771877 6 7 8 9 10 6 H 0.000000 7 H 2.526373 0.000000 8 H 3.884189 2.959725 0.000000 9 H 4.540485 2.921235 3.118545 0.000000 10 H 5.421462 3.931808 2.487462 1.848483 0.000000 11 C 4.187732 4.877576 4.367255 3.932360 4.353831 12 H 4.244564 5.433418 5.172229 4.881678 5.418075 13 H 3.952750 4.578235 3.519664 3.826877 3.875773 14 C 4.860682 4.998265 4.730932 3.378954 4.013299 15 H 5.187178 4.790552 4.303702 2.622876 3.095483 16 H 5.441628 5.642426 5.749332 4.023181 4.895774 11 12 13 14 15 11 C 0.000000 12 H 1.097906 0.000000 13 H 1.097280 1.851014 0.000000 14 C 1.327661 2.132776 2.125912 0.000000 15 H 2.137183 3.127551 2.508154 1.106187 0.000000 16 H 2.132786 2.517959 3.116981 1.098246 1.855145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161393 -1.683733 0.061976 2 6 0 -1.695850 -0.510041 0.388141 3 6 0 -1.461586 0.676189 -0.422225 4 6 0 -0.833074 1.760616 0.029107 5 1 0 -0.524480 -1.771331 -0.829488 6 1 0 -1.299715 -2.596249 0.653438 7 1 0 -2.331586 -0.376926 1.279864 8 1 0 -1.829663 0.617865 -1.462112 9 1 0 -0.450667 1.846417 1.050726 10 1 0 -0.654325 2.636821 -0.607789 11 6 0 2.229565 -0.620143 -0.431129 12 1 0 2.704772 -1.606274 -0.346739 13 1 0 1.489940 -0.529927 -1.236634 14 6 0 2.523743 0.392132 0.375990 15 1 0 2.019917 1.374507 0.307091 16 1 0 3.267375 0.314976 1.180479 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8994735 1.8436066 1.3705851 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0554627015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.002228 -0.004181 -0.017000 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.776118775085E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767115 0.002811331 0.001602802 2 6 0.000022021 -0.001351446 -0.001961452 3 6 0.001421813 -0.003326644 -0.001184995 4 6 -0.001602980 -0.002591288 0.001280798 5 1 -0.001278355 0.003614043 0.000714790 6 1 -0.000525491 -0.000493042 0.000072453 7 1 0.000308581 -0.000033127 0.000716397 8 1 0.000388743 0.000091459 -0.000203325 9 1 0.001668466 0.001083242 -0.001405861 10 1 -0.000078006 -0.000248056 -0.000189212 11 6 0.003688145 -0.001324095 -0.000362203 12 1 0.000159785 -0.000198963 0.000487041 13 1 -0.001318019 0.000175520 -0.000182213 14 6 -0.001468032 -0.002212159 -0.001826056 15 1 -0.000429382 0.004279408 0.002266686 16 1 -0.000190174 -0.000276183 0.000174351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279408 RMS 0.001557794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005585281 RMS 0.001037447 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01625 -0.00137 0.00964 0.01419 0.01490 Eigenvalues --- 0.01663 0.01728 0.01798 0.02044 0.02168 Eigenvalues --- 0.02190 0.02312 0.02761 0.02903 0.03250 Eigenvalues --- 0.03522 0.04313 0.04431 0.04922 0.05970 Eigenvalues --- 0.06273 0.06786 0.07123 0.07687 0.08520 Eigenvalues --- 0.11274 0.12069 0.12401 0.21276 0.21537 Eigenvalues --- 0.24485 0.30946 0.34588 0.35481 0.36337 Eigenvalues --- 0.36580 0.36644 0.37008 0.45124 0.68899 Eigenvalues --- 0.71748 0.82464 Eigenvectors required to have negative eigenvalues: R11 R12 R14 R13 R4 1 0.45549 0.40329 0.31853 0.26733 0.23810 D7 A20 D32 D33 D24 1 0.16240 0.15100 0.15073 0.14684 0.13929 RFO step: Lambda0=7.388271551D-06 Lambda=-2.03157392D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.08128057 RMS(Int)= 0.00359980 Iteration 2 RMS(Cart)= 0.00401095 RMS(Int)= 0.00165991 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00165990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51382 0.00559 0.00000 0.01612 0.01670 2.53053 R2 2.07701 0.00092 0.00000 0.00415 0.00731 2.08432 R3 2.07151 -0.00034 0.00000 -0.00286 -0.00286 2.06865 R4 5.98993 -0.00063 0.00000 -0.12712 -0.13173 5.85821 R5 2.75065 0.00294 0.00000 0.00335 0.00423 2.75488 R6 2.08474 -0.00070 0.00000 -0.00230 -0.00230 2.08245 R7 2.51746 -0.00005 0.00000 -0.01172 -0.01235 2.50511 R8 2.08748 -0.00043 0.00000 0.00002 0.00002 2.08750 R9 2.06776 0.00176 0.00000 -0.00382 -0.00380 2.06396 R10 2.07468 0.00010 0.00000 0.00015 0.00015 2.07483 R11 5.46582 0.00141 0.00000 -0.02519 -0.02696 5.43886 R12 5.69077 0.00092 0.00000 0.09212 0.09375 5.78452 R13 4.53721 0.00006 0.00000 0.05922 0.06280 4.60001 R14 6.38530 0.00000 0.00000 -0.03523 -0.03517 6.35013 R15 2.07474 -0.00007 0.00000 -0.00104 -0.00104 2.07370 R16 2.07356 0.00068 0.00000 0.01403 0.01492 2.08848 R17 2.50891 -0.00165 0.00000 -0.00301 -0.00237 2.50654 R18 2.09039 -0.00330 0.00000 -0.01838 -0.01939 2.07100 R19 2.07538 -0.00034 0.00000 0.00138 0.00138 2.07676 A1 2.09671 0.00070 0.00000 0.04601 0.04637 2.14308 A2 2.15493 -0.00025 0.00000 -0.02334 -0.02686 2.12807 A3 1.68640 -0.00087 0.00000 -0.02377 -0.02648 1.65993 A4 2.03130 -0.00046 0.00000 -0.02371 -0.02163 2.00967 A5 2.25185 0.00076 0.00000 -0.04940 -0.05439 2.19746 A6 2.11516 0.00200 0.00000 0.04387 0.04474 2.15990 A7 2.13670 -0.00086 0.00000 -0.02223 -0.02303 2.11366 A8 2.03132 -0.00114 0.00000 -0.02179 -0.02242 2.00890 A9 2.15401 0.00064 0.00000 0.03343 0.03581 2.18981 A10 2.01245 -0.00021 0.00000 -0.01620 -0.01745 1.99501 A11 2.11661 -0.00044 0.00000 -0.01759 -0.01897 2.09764 A12 2.14722 0.00020 0.00000 0.01349 0.01192 2.15913 A13 2.12933 -0.00010 0.00000 -0.00941 -0.00837 2.12095 A14 1.97063 -0.00124 0.00000 -0.06763 -0.06873 1.90190 A15 2.00661 -0.00010 0.00000 -0.00412 -0.00362 2.00299 A16 1.13295 -0.00005 0.00000 -0.02573 -0.02352 1.10943 A17 1.57249 0.00098 0.00000 0.08740 0.08715 1.65964 A18 1.97381 -0.00075 0.00000 -0.15571 -0.15275 1.82106 A19 1.65836 -0.00007 0.00000 0.01032 0.00816 1.66652 A20 1.63349 0.00000 0.00000 0.00369 0.00453 1.63802 A21 2.18281 0.00057 0.00000 0.01517 0.01372 2.19654 A22 2.00647 0.00014 0.00000 0.01350 0.01288 2.01935 A23 2.14384 -0.00052 0.00000 -0.01594 -0.01640 2.12745 A24 2.13287 0.00037 0.00000 0.00245 0.00351 2.13638 A25 1.80610 0.00029 0.00000 -0.02498 -0.02547 1.78063 A26 1.82813 0.00183 0.00000 0.05932 0.05822 1.88635 A27 0.69083 -0.00045 0.00000 -0.03078 -0.03009 0.66074 A28 2.07146 -0.00064 0.00000 -0.02650 -0.02600 2.04546 A29 2.13925 0.00127 0.00000 0.03841 0.03858 2.17783 A30 2.14336 -0.00104 0.00000 -0.02452 -0.02420 2.11916 A31 2.00029 -0.00022 0.00000 -0.01403 -0.01454 1.98575 A32 2.18193 0.00123 0.00000 0.01692 0.01596 2.19789 D1 0.00678 -0.00026 0.00000 0.00101 0.00436 0.01114 D2 -3.13003 0.00047 0.00000 0.04032 0.04238 -3.08766 D3 3.12374 -0.00079 0.00000 -0.05171 -0.04842 3.07532 D4 -0.01307 -0.00006 0.00000 -0.01240 -0.01041 -0.02348 D5 0.56191 -0.00059 0.00000 0.09425 0.09541 0.65731 D6 -2.57490 0.00014 0.00000 0.13356 0.13342 -2.44148 D7 1.31776 -0.00197 0.00000 -0.02178 -0.01819 1.29957 D8 -1.80090 -0.00147 0.00000 0.02740 0.03145 -1.76945 D9 1.71255 -0.00099 0.00000 -0.10477 -0.10133 1.61122 D10 -0.80020 -0.00020 0.00000 0.03946 0.03646 -0.76373 D11 -2.04576 0.00108 0.00000 -0.09656 -0.09564 -2.14140 D12 1.07946 0.00031 0.00000 -0.12155 -0.12049 0.95896 D13 1.09133 0.00039 0.00000 -0.13362 -0.13160 0.95973 D14 -2.06664 -0.00038 0.00000 -0.15860 -0.15645 -2.22309 D15 -0.00952 -0.00046 0.00000 -0.01771 -0.01608 -0.02560 D16 3.12373 -0.00087 0.00000 -0.02463 -0.02431 3.09942 D17 1.28343 -0.00117 0.00000 -0.08323 -0.08148 1.20195 D18 -3.13378 0.00035 0.00000 0.00867 0.01006 -3.12372 D19 -0.00053 -0.00006 0.00000 0.00175 0.00184 0.00130 D20 -1.84083 -0.00035 0.00000 -0.05685 -0.05534 -1.89617 D21 1.51046 -0.00096 0.00000 -0.09672 -0.09801 1.41245 D22 -1.62333 -0.00057 0.00000 -0.09021 -0.09026 -1.71359 D23 -0.27018 0.00068 0.00000 0.00628 0.00689 -0.26329 D24 -0.34369 -0.00047 0.00000 0.03506 0.03317 -0.31052 D25 1.70003 0.00013 0.00000 0.06517 0.06602 1.76605 D26 -2.52836 -0.00049 0.00000 0.02064 0.02135 -2.50701 D27 1.83020 0.00108 0.00000 -0.04273 -0.04206 1.78814 D28 -0.52698 0.00138 0.00000 -0.03543 -0.03385 -0.56082 D29 -0.71557 -0.00079 0.00000 0.04996 0.04999 -0.66558 D30 1.44396 -0.00082 0.00000 0.05239 0.05296 1.49692 D31 3.09798 -0.00063 0.00000 0.04666 0.04731 -3.13790 D32 1.46307 0.00015 0.00000 -0.00399 -0.00431 1.45877 D33 -1.67986 0.00014 0.00000 -0.00024 -0.00094 -1.68081 D34 -0.28182 0.00004 0.00000 0.01524 0.01475 -0.26707 D35 -0.96182 -0.00019 0.00000 0.02682 0.02581 -0.93602 D36 2.15253 0.00014 0.00000 0.01990 0.01883 2.17136 D37 -2.42785 -0.00001 0.00000 0.01030 0.01088 -2.41698 D38 -3.10785 -0.00024 0.00000 0.02189 0.02193 -3.08593 D39 0.00650 0.00010 0.00000 0.01496 0.01495 0.02145 D40 0.71519 0.00001 0.00000 0.00624 0.00728 0.72247 D41 0.03519 -0.00022 0.00000 0.01782 0.01833 0.05352 D42 -3.13364 0.00011 0.00000 0.01090 0.01136 -3.12228 D43 -0.47400 -0.00070 0.00000 -0.01046 -0.00990 -0.48390 D44 0.79346 0.00041 0.00000 0.01286 0.01192 0.80538 D45 -2.32295 0.00012 0.00000 0.01950 0.01864 -2.30431 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.383995 0.001800 NO RMS Displacement 0.081736 0.001200 NO Predicted change in Energy=-1.033342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190937 1.455639 0.017351 2 6 0 -0.763516 0.394479 -0.678659 3 6 0 -0.449469 -0.895751 -0.077060 4 6 0 0.716249 -1.521115 -0.162865 5 1 0 -1.329356 1.436056 1.111432 6 1 0 -1.359943 2.428330 -0.455557 7 1 0 -0.586771 0.459447 -1.764435 8 1 0 -1.270365 -1.330569 0.520718 9 1 0 1.570844 -1.136084 -0.723506 10 1 0 0.894749 -2.475539 0.349686 11 6 0 1.515956 1.518947 2.237167 12 1 0 1.460942 2.583365 2.498263 13 1 0 0.618735 0.919729 2.476633 14 6 0 2.592037 0.991541 1.668623 15 1 0 2.679605 -0.051309 1.343284 16 1 0 3.482409 1.598891 1.453899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339096 0.000000 3 C 2.467331 1.457820 0.000000 4 C 3.539901 2.474924 1.325648 0.000000 5 H 1.102976 2.146970 2.761165 3.814864 0.000000 6 H 1.094684 2.131208 3.467237 4.471505 1.854992 7 H 2.128891 1.101985 2.168559 2.861034 3.126629 8 H 2.832428 2.161294 1.104660 2.109556 2.829600 9 H 3.859189 2.791751 2.134788 1.092200 4.288830 10 H 4.462589 3.470496 2.117727 1.097951 4.563713 11 C 3.501265 3.868134 3.879343 3.954954 3.061038 12 H 3.802519 4.453343 4.731406 4.948022 3.320449 13 H 3.100029 3.484591 3.310343 3.596412 2.434220 14 C 4.153671 4.138352 3.982467 3.631304 3.985647 15 H 4.360055 4.017718 3.538582 2.878121 4.282263 16 H 4.891253 4.901662 4.901708 4.472136 4.826685 6 7 8 9 10 6 H 0.000000 7 H 2.487460 0.000000 8 H 3.884644 2.982178 0.000000 9 H 4.622376 2.878291 3.107794 0.000000 10 H 5.457105 3.908780 2.455183 1.844719 0.000000 11 C 4.043333 4.642933 4.339299 3.977158 4.461435 12 H 4.087356 5.184086 5.166198 4.922009 5.525348 13 H 3.845619 4.433031 3.529609 3.920940 4.015960 14 C 4.711121 4.708911 4.650595 3.360343 4.079342 15 H 5.069752 4.537400 4.232656 2.584126 3.170148 16 H 5.270899 5.311708 5.660514 3.984377 4.951389 11 12 13 14 15 11 C 0.000000 12 H 1.097353 0.000000 13 H 1.105175 1.864796 0.000000 14 C 1.326405 2.121693 2.133532 0.000000 15 H 2.149142 3.124199 2.544520 1.095924 0.000000 16 H 2.118216 2.479156 3.115747 1.098973 1.838448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050303 -1.755775 0.036897 2 6 0 -1.566693 -0.578488 0.411748 3 6 0 -1.477915 0.636648 -0.388754 4 6 0 -0.942721 1.782380 0.008996 5 1 0 -0.504225 -1.893721 -0.911431 6 1 0 -1.080843 -2.635077 0.688226 7 1 0 -2.063427 -0.459767 1.388237 8 1 0 -1.868285 0.533297 -1.416959 9 1 0 -0.525371 1.942823 1.005480 10 1 0 -0.874902 2.648116 -0.662866 11 6 0 2.210216 -0.565767 -0.423272 12 1 0 2.732300 -1.518922 -0.271264 13 1 0 1.489876 -0.542161 -1.261105 14 6 0 2.431893 0.486343 0.353436 15 1 0 1.902799 1.442975 0.276202 16 1 0 3.165218 0.450390 1.171167 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7444409 1.9416961 1.4019523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3040077015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.003949 -0.004256 -0.022078 Ang= 2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.778172576839E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006266877 -0.008577832 -0.000568353 2 6 0.002234594 0.004064052 0.004840722 3 6 -0.011734607 0.007852800 0.004065014 4 6 0.005389675 -0.004371722 -0.000190344 5 1 -0.001076314 -0.000792832 -0.003783631 6 1 -0.002557355 0.000794387 -0.001081176 7 1 -0.000817782 0.000381213 -0.001303345 8 1 -0.001128845 -0.000674059 0.000188149 9 1 0.002598567 0.001865895 -0.002322343 10 1 0.000129323 -0.001073004 -0.000567564 11 6 -0.001553742 -0.005553253 0.000736247 12 1 -0.001160588 -0.000150727 0.001653195 13 1 0.002966450 0.003697124 -0.001502371 14 6 0.001667155 0.004588113 -0.001595206 15 1 -0.002177773 -0.002048769 0.001886682 16 1 0.000954367 -0.000001387 -0.000455676 ------------------------------------------------------------------- Cartesian Forces: Max 0.011734607 RMS 0.003448009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010022647 RMS 0.001807899 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01634 -0.00696 0.01019 0.01427 0.01484 Eigenvalues --- 0.01684 0.01732 0.01794 0.02032 0.02168 Eigenvalues --- 0.02175 0.02300 0.02804 0.02936 0.03367 Eigenvalues --- 0.03612 0.04205 0.04518 0.04958 0.05961 Eigenvalues --- 0.06280 0.06856 0.07078 0.07691 0.08677 Eigenvalues --- 0.11209 0.12069 0.12368 0.21019 0.22117 Eigenvalues --- 0.24256 0.30956 0.34623 0.35476 0.36337 Eigenvalues --- 0.36598 0.36643 0.37012 0.45192 0.68893 Eigenvalues --- 0.72052 0.82515 Eigenvectors required to have negative eigenvalues: R11 R12 R14 R13 R4 1 -0.44921 -0.40810 -0.30904 -0.27320 -0.21619 D7 A20 D32 D33 A19 1 -0.17042 -0.15231 -0.15071 -0.14610 -0.13605 RFO step: Lambda0=8.049792655D-06 Lambda=-7.58780975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.08054566 RMS(Int)= 0.00451743 Iteration 2 RMS(Cart)= 0.00469772 RMS(Int)= 0.00220866 Iteration 3 RMS(Cart)= 0.00002652 RMS(Int)= 0.00220853 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00220853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53053 -0.01002 0.00000 -0.02177 -0.02316 2.50736 R2 2.08432 -0.00279 0.00000 -0.02403 -0.02184 2.06248 R3 2.06865 0.00157 0.00000 0.00647 0.00647 2.07513 R4 5.85821 -0.00027 0.00000 -0.15309 -0.15798 5.70023 R5 2.75488 -0.00377 0.00000 -0.00885 -0.00984 2.74504 R6 2.08245 0.00118 0.00000 0.00418 0.00418 2.08663 R7 2.50511 0.00882 0.00000 0.02128 0.02142 2.52653 R8 2.08750 0.00121 0.00000 0.00036 0.00036 2.08787 R9 2.06396 0.00374 0.00000 0.01794 0.01803 2.08199 R10 2.07483 0.00069 0.00000 -0.00041 -0.00041 2.07442 R11 5.43886 -0.00016 0.00000 -0.08088 -0.07887 5.35999 R12 5.78452 0.00008 0.00000 0.04975 0.04876 5.83328 R13 4.60001 0.00106 0.00000 0.02958 0.03338 4.63338 R14 6.35013 0.00021 0.00000 -0.06414 -0.06370 6.28643 R15 2.07370 0.00031 0.00000 0.00061 0.00061 2.07431 R16 2.08848 -0.00381 0.00000 -0.02209 -0.02179 2.06669 R17 2.50654 -0.00036 0.00000 0.00283 0.00289 2.50943 R18 2.07100 0.00100 0.00000 0.01026 0.01166 2.08266 R19 2.07676 0.00086 0.00000 -0.00032 -0.00032 2.07644 A1 2.14308 -0.00091 0.00000 -0.04275 -0.04858 2.09450 A2 2.12807 0.00038 0.00000 -0.00191 -0.00148 2.12659 A3 1.65993 0.00093 0.00000 -0.02414 -0.02575 1.63418 A4 2.00967 0.00068 0.00000 0.04730 0.05190 2.06157 A5 2.19746 -0.00022 0.00000 -0.03968 -0.04249 2.15497 A6 2.15990 -0.00183 0.00000 -0.04355 -0.04948 2.11042 A7 2.11366 0.00031 0.00000 0.01681 0.01962 2.13328 A8 2.00890 0.00158 0.00000 0.02764 0.03045 2.03935 A9 2.18981 -0.00271 0.00000 -0.04128 -0.04285 2.14696 A10 1.99501 0.00129 0.00000 0.02538 0.02608 2.02109 A11 2.09764 0.00145 0.00000 0.01656 0.01725 2.11489 A12 2.15913 -0.00011 0.00000 -0.01284 -0.01303 2.14610 A13 2.12095 0.00015 0.00000 0.00876 0.00878 2.12974 A14 1.90190 0.00000 0.00000 -0.05234 -0.05325 1.84865 A15 2.00299 -0.00003 0.00000 0.00425 0.00435 2.00734 A16 1.10943 0.00011 0.00000 -0.01405 -0.01472 1.09471 A17 1.65964 0.00002 0.00000 0.07436 0.07547 1.73511 A18 1.82106 0.00069 0.00000 -0.14288 -0.14211 1.67895 A19 1.66652 -0.00056 0.00000 0.00752 0.00831 1.67483 A20 1.63802 -0.00046 0.00000 -0.01053 -0.00791 1.63011 A21 2.19654 -0.00031 0.00000 -0.00322 -0.00898 2.18756 A22 2.01935 -0.00183 0.00000 -0.03710 -0.03694 1.98241 A23 2.12745 0.00088 0.00000 0.03024 0.03155 2.15900 A24 2.13638 0.00094 0.00000 0.00686 0.00539 2.14177 A25 1.78063 0.00110 0.00000 -0.03373 -0.03430 1.74633 A26 1.88635 -0.00148 0.00000 0.00545 0.00471 1.89107 A27 0.66074 0.00012 0.00000 -0.02238 -0.02193 0.63881 A28 2.04546 0.00019 0.00000 -0.01640 -0.01619 2.02926 A29 2.17783 -0.00210 0.00000 -0.04056 -0.04020 2.13763 A30 2.11916 0.00155 0.00000 0.02577 0.02579 2.14494 A31 1.98575 0.00056 0.00000 0.01480 0.01440 2.00015 A32 2.19789 -0.00002 0.00000 0.02306 0.02256 2.22046 D1 0.01114 0.00054 0.00000 0.00465 0.00344 0.01458 D2 -3.08766 -0.00140 0.00000 -0.02314 -0.02143 -3.10909 D3 3.07532 0.00306 0.00000 0.05003 0.04538 3.12070 D4 -0.02348 0.00112 0.00000 0.02224 0.02051 -0.00297 D5 0.65731 0.00210 0.00000 0.13422 0.13116 0.78848 D6 -2.44148 0.00016 0.00000 0.10643 0.10629 -2.33519 D7 1.29957 0.00236 0.00000 0.08173 0.07192 1.37149 D8 -1.76945 0.00000 0.00000 0.04089 0.03351 -1.73594 D9 1.61122 0.00114 0.00000 -0.05683 -0.05613 1.55509 D10 -0.76373 -0.00030 0.00000 0.00843 0.00605 -0.75768 D11 -2.14140 -0.00160 0.00000 -0.14743 -0.14385 -2.28525 D12 0.95896 -0.00051 0.00000 -0.12813 -0.12655 0.83241 D13 0.95973 0.00021 0.00000 -0.12127 -0.12038 0.83935 D14 -2.22309 0.00130 0.00000 -0.10197 -0.10308 -2.32617 D15 -0.02560 0.00095 0.00000 0.01054 0.00893 -0.01667 D16 3.09942 0.00117 0.00000 0.02330 0.02115 3.12057 D17 1.20195 0.00107 0.00000 -0.03873 -0.04093 1.16102 D18 -3.12372 -0.00018 0.00000 -0.00990 -0.00936 -3.13308 D19 0.00130 0.00004 0.00000 0.00287 0.00286 0.00416 D20 -1.89617 -0.00006 0.00000 -0.05916 -0.05922 -1.95539 D21 1.41245 -0.00002 0.00000 -0.06924 -0.07095 1.34150 D22 -1.71359 -0.00023 0.00000 -0.08127 -0.08243 -1.79602 D23 -0.26329 -0.00014 0.00000 0.00075 0.00055 -0.26273 D24 -0.31052 -0.00044 0.00000 0.00562 0.00334 -0.30718 D25 1.76605 -0.00056 0.00000 0.00933 0.00909 1.77513 D26 -2.50701 -0.00061 0.00000 -0.02173 -0.02232 -2.52933 D27 1.78814 0.00065 0.00000 -0.08990 -0.08875 1.69939 D28 -0.56082 0.00010 0.00000 -0.12050 -0.11943 -0.68025 D29 -0.66558 0.00040 0.00000 0.05482 0.05456 -0.61102 D30 1.49692 -0.00126 0.00000 -0.01067 -0.01097 1.48595 D31 -3.13790 -0.00050 0.00000 0.02542 0.02576 -3.11214 D32 1.45877 0.00049 0.00000 -0.00607 -0.00560 1.45317 D33 -1.68081 0.00059 0.00000 -0.00686 -0.00618 -1.68698 D34 -0.26707 -0.00062 0.00000 -0.00118 -0.00140 -0.26847 D35 -0.93602 -0.00047 0.00000 0.00906 0.01000 -0.92601 D36 2.17136 -0.00037 0.00000 0.00984 0.00961 2.18097 D37 -2.41698 -0.00057 0.00000 -0.01744 -0.01696 -2.43394 D38 -3.08593 -0.00042 0.00000 -0.00720 -0.00555 -3.09148 D39 0.02145 -0.00032 0.00000 -0.00642 -0.00595 0.01550 D40 0.72247 -0.00068 0.00000 -0.01668 -0.01641 0.70607 D41 0.05352 -0.00053 0.00000 -0.00644 -0.00500 0.04852 D42 -3.12228 -0.00043 0.00000 -0.00567 -0.00539 -3.12768 D43 -0.48390 -0.00094 0.00000 -0.02037 -0.02066 -0.50456 D44 0.80538 -0.00047 0.00000 0.02827 0.02763 0.83301 D45 -2.30431 -0.00058 0.00000 0.02725 0.02768 -2.27663 Item Value Threshold Converged? Maximum Force 0.010023 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.436131 0.001800 NO RMS Displacement 0.082018 0.001200 NO Predicted change in Energy=-2.550463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154392 1.441946 0.065407 2 6 0 -0.652560 0.435266 -0.638339 3 6 0 -0.448199 -0.869490 -0.033418 4 6 0 0.698490 -1.549058 -0.137433 5 1 0 -1.407197 1.299768 1.117581 6 1 0 -1.297205 2.439456 -0.370969 7 1 0 -0.355981 0.546456 -1.696134 8 1 0 -1.298762 -1.268514 0.547980 9 1 0 1.567403 -1.175717 -0.702628 10 1 0 0.841943 -2.525748 0.342695 11 6 0 1.480409 1.518102 2.186520 12 1 0 1.370420 2.576658 2.455324 13 1 0 0.612715 0.907104 2.450807 14 6 0 2.558309 1.016193 1.595230 15 1 0 2.628943 -0.041141 1.292463 16 1 0 3.436832 1.624775 1.339888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326838 0.000000 3 C 2.418928 1.452612 0.000000 4 C 3.524262 2.452302 1.336984 0.000000 5 H 1.091418 2.097640 2.636314 3.758295 0.000000 6 H 1.098109 2.122223 3.432765 4.466047 1.877969 7 H 2.131288 1.104198 2.185871 2.816493 3.096695 8 H 2.756866 2.174349 1.104853 2.130143 2.632921 9 H 3.853597 2.743654 2.145756 1.101744 4.276614 10 H 4.450263 3.458840 2.132866 1.097737 4.504847 11 C 3.383355 3.701610 3.787908 3.926783 3.086838 12 H 3.657041 4.271857 4.623543 4.918883 3.336939 13 H 3.016432 3.371406 3.233141 3.569185 2.451882 14 C 4.038041 3.954237 3.904790 3.611310 4.004223 15 H 4.244860 3.837085 3.451510 2.836383 4.256647 16 H 4.768340 4.695897 4.816720 4.444571 4.860007 6 7 8 9 10 6 H 0.000000 7 H 2.495077 0.000000 8 H 3.820145 3.036280 0.000000 9 H 4.624440 2.766286 3.128503 0.000000 10 H 5.453303 3.876891 2.491064 1.855149 0.000000 11 C 3.886486 4.403569 4.263078 3.951127 4.489994 12 H 3.888827 4.933232 5.054487 4.908338 5.547706 13 H 3.736083 4.273822 3.465229 3.897913 4.034992 14 C 4.555941 4.421177 4.603652 3.326637 4.130387 15 H 4.933051 4.264592 4.181813 2.528738 3.204481 16 H 5.099200 4.976508 5.605719 3.938197 4.995466 11 12 13 14 15 11 C 0.000000 12 H 1.097677 0.000000 13 H 1.093644 1.833452 0.000000 14 C 1.327933 2.141470 2.128203 0.000000 15 H 2.133004 3.128737 2.511195 1.102094 0.000000 16 H 2.134422 2.533838 3.118465 1.098806 1.852082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940670 -1.765884 0.028800 2 6 0 -1.425468 -0.613702 0.473713 3 6 0 -1.480924 0.554942 -0.387262 4 6 0 -1.030333 1.756981 -0.013637 5 1 0 -0.563893 -1.841434 -0.992731 6 1 0 -0.873745 -2.653331 0.672075 7 1 0 -1.788131 -0.487970 1.509048 8 1 0 -1.902109 0.390024 -1.395282 9 1 0 -0.597774 1.952547 0.980589 10 1 0 -1.062572 2.625118 -0.684700 11 6 0 2.158493 -0.493695 -0.444294 12 1 0 2.684463 -1.451075 -0.336247 13 1 0 1.451491 -0.474574 -1.278465 14 6 0 2.352444 0.547994 0.356127 15 1 0 1.779851 1.484523 0.257838 16 1 0 3.071167 0.536365 1.187196 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7564236 2.0490132 1.4706684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2092123299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.001976 -0.006696 -0.019700 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779242592664E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396620 0.009025674 -0.002085236 2 6 0.002649552 -0.006357551 -0.006005113 3 6 0.007824557 -0.007958662 -0.001855831 4 6 -0.002949837 0.001204882 -0.000885285 5 1 -0.003821093 0.004474933 0.005163180 6 1 -0.001476040 -0.000134059 0.002776082 7 1 -0.000171975 -0.000685412 0.001191432 8 1 0.000859316 0.000206807 -0.000373520 9 1 -0.002550519 -0.000605171 0.001322488 10 1 -0.000042289 0.000180527 -0.000244974 11 6 0.004698080 0.000360518 -0.000202421 12 1 0.002182939 0.000520594 0.000177230 13 1 -0.002993309 -0.002690862 -0.000282892 14 6 -0.002272631 0.001111788 -0.000832906 15 1 0.000073434 0.001572650 0.001812202 16 1 -0.000613565 -0.000226656 0.000325565 ------------------------------------------------------------------- Cartesian Forces: Max 0.009025674 RMS 0.003061627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014256816 RMS 0.002126041 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01643 -0.00570 0.01007 0.01409 0.01466 Eigenvalues --- 0.01625 0.01739 0.01784 0.02009 0.02152 Eigenvalues --- 0.02166 0.02290 0.02795 0.02880 0.03327 Eigenvalues --- 0.03841 0.04111 0.04578 0.05163 0.05953 Eigenvalues --- 0.06258 0.06874 0.07076 0.07746 0.09043 Eigenvalues --- 0.11053 0.12081 0.12352 0.20801 0.22522 Eigenvalues --- 0.23961 0.31040 0.34682 0.35477 0.36332 Eigenvalues --- 0.36609 0.36647 0.37028 0.45095 0.68897 Eigenvalues --- 0.72820 0.82498 Eigenvectors required to have negative eigenvalues: R11 R12 R14 R13 R4 1 -0.45896 -0.37998 -0.31852 -0.26588 -0.24543 D7 D32 A20 D33 A3 1 -0.16151 -0.15417 -0.15054 -0.15003 -0.13439 RFO step: Lambda0=9.040477871D-06 Lambda=-6.24652623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.07000529 RMS(Int)= 0.00251548 Iteration 2 RMS(Cart)= 0.00281254 RMS(Int)= 0.00106809 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00106808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50736 0.01426 0.00000 0.01814 0.01860 2.52596 R2 2.06248 0.00505 0.00000 0.01830 0.01986 2.08235 R3 2.07513 -0.00103 0.00000 -0.00338 -0.00338 2.07175 R4 5.70023 -0.00039 0.00000 -0.13672 -0.13993 5.56030 R5 2.74504 0.00463 0.00000 0.00303 0.00380 2.74883 R6 2.08663 -0.00126 0.00000 -0.00225 -0.00225 2.08438 R7 2.52653 -0.00622 0.00000 -0.01359 -0.01360 2.51293 R8 2.08787 -0.00093 0.00000 -0.00065 -0.00065 2.08722 R9 2.08199 -0.00288 0.00000 -0.02096 -0.02100 2.06100 R10 2.07442 -0.00027 0.00000 -0.00044 -0.00044 2.07398 R11 5.35999 0.00091 0.00000 -0.01761 -0.01844 5.34154 R12 5.83328 0.00171 0.00000 0.11569 0.11646 5.94974 R13 4.63338 -0.00041 0.00000 0.07436 0.07696 4.71035 R14 6.28643 0.00106 0.00000 -0.01616 -0.01635 6.27009 R15 2.07431 0.00033 0.00000 -0.00041 -0.00041 2.07390 R16 2.06669 0.00309 0.00000 0.01646 0.01704 2.08373 R17 2.50943 -0.00253 0.00000 -0.00342 -0.00332 2.50611 R18 2.08266 -0.00096 0.00000 0.00175 0.00114 2.08380 R19 2.07644 -0.00069 0.00000 -0.00071 -0.00071 2.07573 A1 2.09450 0.00162 0.00000 0.03659 0.03658 2.13108 A2 2.12659 0.00169 0.00000 0.01589 0.01473 2.14132 A3 1.63418 -0.00185 0.00000 -0.03461 -0.03582 1.59836 A4 2.06157 -0.00334 0.00000 -0.05265 -0.05151 2.01006 A5 2.15497 0.00045 0.00000 -0.05727 -0.05690 2.09807 A6 2.11042 0.00341 0.00000 0.03541 0.03545 2.14588 A7 2.13328 -0.00111 0.00000 -0.01788 -0.01798 2.11530 A8 2.03935 -0.00232 0.00000 -0.01779 -0.01783 2.02153 A9 2.14696 0.00125 0.00000 0.01880 0.02059 2.16755 A10 2.02109 -0.00041 0.00000 -0.00981 -0.01069 2.01040 A11 2.11489 -0.00086 0.00000 -0.00909 -0.01001 2.10488 A12 2.14610 -0.00006 0.00000 -0.00311 -0.00436 2.14174 A13 2.12974 -0.00002 0.00000 0.00020 0.00083 2.13057 A14 1.84865 -0.00093 0.00000 -0.06532 -0.06539 1.78326 A15 2.00734 0.00008 0.00000 0.00289 0.00349 2.01083 A16 1.09471 -0.00028 0.00000 -0.02803 -0.02703 1.06768 A17 1.73511 0.00074 0.00000 0.08961 0.08924 1.82435 A18 1.67895 -0.00159 0.00000 -0.13557 -0.13264 1.54631 A19 1.67483 0.00102 0.00000 0.02597 0.02508 1.69991 A20 1.63011 0.00074 0.00000 0.02130 0.02189 1.65200 A21 2.18756 0.00120 0.00000 0.00573 0.00458 2.19214 A22 1.98241 0.00243 0.00000 0.02670 0.02627 2.00868 A23 2.15900 -0.00198 0.00000 -0.02199 -0.02223 2.13677 A24 2.14177 -0.00045 0.00000 -0.00471 -0.00404 2.13773 A25 1.74633 -0.00019 0.00000 -0.00805 -0.00774 1.73859 A26 1.89107 0.00233 0.00000 0.03636 0.03570 1.92677 A27 0.63881 -0.00069 0.00000 -0.03433 -0.03378 0.60503 A28 2.02926 -0.00035 0.00000 -0.01557 -0.01540 2.01387 A29 2.13763 0.00222 0.00000 0.01431 0.01458 2.15221 A30 2.14494 -0.00176 0.00000 -0.00834 -0.00825 2.13670 A31 2.00015 -0.00045 0.00000 -0.00625 -0.00666 1.99349 A32 2.22046 0.00129 0.00000 0.03182 0.03134 2.25179 D1 0.01458 -0.00036 0.00000 -0.00107 0.00111 0.01569 D2 -3.10909 0.00076 0.00000 0.01684 0.01812 -3.09097 D3 3.12070 -0.00137 0.00000 -0.00787 -0.00633 3.11437 D4 -0.00297 -0.00026 0.00000 0.01004 0.01068 0.00771 D5 0.78848 -0.00144 0.00000 0.09097 0.09171 0.88019 D6 -2.33519 -0.00032 0.00000 0.10888 0.10873 -2.22647 D7 1.37149 -0.00284 0.00000 -0.00665 -0.00338 1.36811 D8 -1.73594 -0.00195 0.00000 -0.00140 0.00236 -1.73359 D9 1.55509 -0.00023 0.00000 -0.05876 -0.05638 1.49870 D10 -0.75768 -0.00112 0.00000 -0.00806 -0.01053 -0.76821 D11 -2.28525 0.00160 0.00000 -0.09098 -0.09102 -2.37627 D12 0.83241 0.00073 0.00000 -0.09605 -0.09579 0.73662 D13 0.83935 0.00055 0.00000 -0.10800 -0.10722 0.73213 D14 -2.32617 -0.00033 0.00000 -0.11307 -0.11200 -2.43817 D15 -0.01667 -0.00023 0.00000 0.00741 0.00801 -0.00866 D16 3.12057 -0.00089 0.00000 0.00123 0.00158 3.12215 D17 1.16102 -0.00110 0.00000 -0.06427 -0.06305 1.09798 D18 -3.13308 0.00068 0.00000 0.01272 0.01301 -3.12007 D19 0.00416 0.00003 0.00000 0.00654 0.00658 0.01074 D20 -1.95539 -0.00019 0.00000 -0.05896 -0.05805 -2.01344 D21 1.34150 -0.00096 0.00000 -0.09354 -0.09375 1.24775 D22 -1.79602 -0.00034 0.00000 -0.08776 -0.08772 -1.88375 D23 -0.26273 0.00039 0.00000 0.00691 0.00716 -0.25557 D24 -0.30718 -0.00061 0.00000 0.01318 0.01115 -0.29603 D25 1.77513 -0.00029 0.00000 0.03679 0.03753 1.81267 D26 -2.52933 -0.00055 0.00000 -0.00268 -0.00248 -2.53181 D27 1.69939 0.00113 0.00000 -0.01922 -0.01884 1.68054 D28 -0.68025 0.00226 0.00000 -0.01462 -0.01372 -0.69397 D29 -0.61102 -0.00119 0.00000 0.03440 0.03464 -0.57638 D30 1.48595 -0.00028 0.00000 0.02313 0.02343 1.50938 D31 -3.11214 -0.00083 0.00000 0.02091 0.02147 -3.09067 D32 1.45317 -0.00017 0.00000 0.00226 0.00225 1.45541 D33 -1.68698 -0.00014 0.00000 0.00495 0.00462 -1.68237 D34 -0.26847 -0.00010 0.00000 0.00371 0.00307 -0.26540 D35 -0.92601 -0.00007 0.00000 0.02732 0.02664 -0.89937 D36 2.18097 0.00029 0.00000 0.01682 0.01596 2.19693 D37 -2.43394 -0.00037 0.00000 -0.01271 -0.01244 -2.44638 D38 -3.09148 -0.00033 0.00000 0.01089 0.01112 -3.08036 D39 0.01550 0.00003 0.00000 0.00039 0.00045 0.01595 D40 0.70607 -0.00041 0.00000 -0.01563 -0.01495 0.69112 D41 0.04852 -0.00037 0.00000 0.00798 0.00862 0.05714 D42 -3.12768 -0.00001 0.00000 -0.00252 -0.00206 -3.12973 D43 -0.50456 0.00039 0.00000 -0.00919 -0.00931 -0.51387 D44 0.83301 0.00085 0.00000 0.00592 0.00504 0.83805 D45 -2.27663 0.00054 0.00000 0.01570 0.01499 -2.26163 Item Value Threshold Converged? Maximum Force 0.014257 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.336517 0.001800 NO RMS Displacement 0.070097 0.001200 NO Predicted change in Energy=-1.951767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155314 1.444105 0.112651 2 6 0 -0.582430 0.450550 -0.573910 3 6 0 -0.411931 -0.889087 -0.033334 4 6 0 0.700926 -1.607126 -0.152909 5 1 0 -1.522124 1.308544 1.142858 6 1 0 -1.259266 2.458671 -0.289555 7 1 0 -0.177903 0.615050 -1.586789 8 1 0 -1.278246 -1.283745 0.526739 9 1 0 1.583142 -1.243436 -0.681023 10 1 0 0.797929 -2.608928 0.284700 11 6 0 1.450965 1.549214 2.150653 12 1 0 1.377350 2.617545 2.390800 13 1 0 0.575594 0.943802 2.438866 14 6 0 2.513273 1.026116 1.553485 15 1 0 2.579883 -0.033360 1.255130 16 1 0 3.389320 1.628141 1.276612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336681 0.000000 3 C 2.453104 1.454620 0.000000 4 C 3.581364 2.461357 1.329786 0.000000 5 H 1.101930 2.136930 2.728651 3.888714 0.000000 6 H 1.096321 2.138110 3.462818 4.515721 1.855719 7 H 2.128559 1.103007 2.174953 2.786830 3.120710 8 H 2.761838 2.168726 1.104508 2.117456 2.675638 9 H 3.918155 2.751502 2.127294 1.090633 4.413821 10 H 4.502426 3.464536 2.126678 1.097505 4.633105 11 C 3.310165 3.572814 3.766363 3.978874 3.148465 12 H 3.602959 4.162464 4.623248 4.977535 3.417279 13 H 2.942383 3.265139 3.232098 3.638714 2.492607 14 C 3.963490 3.800061 3.839638 3.623582 4.066056 15 H 4.176106 3.685075 3.367991 2.826622 4.317380 16 H 4.694930 4.537174 4.743617 4.442741 4.923648 6 7 8 9 10 6 H 0.000000 7 H 2.500220 0.000000 8 H 3.830454 3.046831 0.000000 9 H 4.683815 2.715817 3.106100 0.000000 10 H 5.499307 3.853408 2.474913 1.847633 0.000000 11 C 3.758601 4.182624 4.255743 3.979291 4.604170 12 H 3.763149 4.716992 5.074148 4.938180 5.664575 13 H 3.620196 4.108738 3.472019 3.941176 4.160739 14 C 4.436335 4.156047 4.556894 3.317987 4.214946 15 H 4.830667 4.012770 4.120579 2.491278 3.278818 16 H 4.975139 4.685136 5.552257 3.916704 5.064775 11 12 13 14 15 11 C 0.000000 12 H 1.097461 0.000000 13 H 1.102663 1.856486 0.000000 14 C 1.326175 2.126985 2.131965 0.000000 15 H 2.140317 3.124600 2.524530 1.102698 0.000000 16 H 2.127768 2.503668 3.120289 1.098431 1.848306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785787 -1.835351 0.028422 2 6 0 -1.281754 -0.683047 0.489864 3 6 0 -1.511075 0.475866 -0.358813 4 6 0 -1.192089 1.722513 -0.023477 5 1 0 -0.505813 -1.970811 -1.028704 6 1 0 -0.591349 -2.698001 0.676456 7 1 0 -1.512819 -0.548246 1.559940 8 1 0 -1.955981 0.255341 -1.345406 9 1 0 -0.733455 1.976632 0.932848 10 1 0 -1.364699 2.570039 -0.699067 11 6 0 2.153567 -0.389099 -0.446707 12 1 0 2.761134 -1.290008 -0.292930 13 1 0 1.444972 -0.441336 -1.289933 14 6 0 2.261014 0.681892 0.328001 15 1 0 1.619865 1.572758 0.222048 16 1 0 2.974888 0.736992 1.161007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6808289 2.1274959 1.4953701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4669036014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 0.004416 -0.006320 -0.034349 Ang= 4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773316286021E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001927007 -0.004110191 0.000789531 2 6 -0.000288728 0.003002770 0.002375905 3 6 -0.005550405 0.002841843 0.002095753 4 6 0.000392518 -0.003362884 0.000630363 5 1 -0.000608143 0.000420525 -0.002778474 6 1 -0.000526811 -0.000232427 -0.000856832 7 1 -0.000568201 -0.000027902 -0.000478317 8 1 -0.000458298 -0.000149369 -0.000037554 9 1 0.004309072 0.001269779 -0.002829879 10 1 -0.000028977 -0.000418621 -0.000111263 11 6 -0.000018806 -0.002747074 0.001449859 12 1 -0.000164531 0.000023719 0.001394824 13 1 0.001582763 0.002188285 -0.001457828 14 6 0.000343529 -0.000572407 -0.003099943 15 1 -0.000605843 0.001923990 0.002726035 16 1 0.000263854 -0.000050036 0.000187820 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550405 RMS 0.001894676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005204054 RMS 0.001042018 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01674 -0.00301 0.00982 0.01403 0.01466 Eigenvalues --- 0.01612 0.01740 0.01785 0.02003 0.02141 Eigenvalues --- 0.02145 0.02278 0.02804 0.02856 0.03218 Eigenvalues --- 0.03819 0.04017 0.04518 0.05235 0.05955 Eigenvalues --- 0.06273 0.06872 0.07036 0.07741 0.09161 Eigenvalues --- 0.10967 0.12079 0.12333 0.20529 0.23169 Eigenvalues --- 0.23750 0.31149 0.34711 0.35473 0.36329 Eigenvalues --- 0.36615 0.36646 0.37041 0.45088 0.68915 Eigenvalues --- 0.73507 0.82527 Eigenvectors required to have negative eigenvalues: R11 R12 R14 R13 R4 1 -0.45039 -0.39953 -0.30977 -0.27875 -0.21168 D7 D32 A20 D33 A19 1 -0.16379 -0.15549 -0.15292 -0.15142 -0.13769 RFO step: Lambda0=1.113846721D-05 Lambda=-3.03820237D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.07140725 RMS(Int)= 0.00265293 Iteration 2 RMS(Cart)= 0.00310139 RMS(Int)= 0.00090114 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00090113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52596 -0.00481 0.00000 -0.01050 -0.01062 2.51534 R2 2.08235 -0.00215 0.00000 -0.01700 -0.01585 2.06650 R3 2.07175 0.00015 0.00000 0.00197 0.00197 2.07371 R4 5.56030 -0.00013 0.00000 -0.17539 -0.17725 5.38305 R5 2.74883 -0.00066 0.00000 -0.00108 -0.00136 2.74748 R6 2.08438 0.00023 0.00000 0.00120 0.00120 2.08559 R7 2.51293 0.00520 0.00000 0.01335 0.01340 2.52634 R8 2.08722 0.00039 0.00000 -0.00059 -0.00059 2.08662 R9 2.06100 0.00456 0.00000 0.02463 0.02459 2.08558 R10 2.07398 0.00034 0.00000 -0.00012 -0.00012 2.07387 R11 5.34154 0.00114 0.00000 -0.05476 -0.05442 5.28712 R12 5.94974 0.00069 0.00000 0.10688 0.10597 6.05571 R13 4.71035 0.00072 0.00000 0.06001 0.06200 4.77235 R14 6.27009 -0.00020 0.00000 -0.05548 -0.05532 6.21476 R15 2.07390 0.00034 0.00000 -0.00021 -0.00021 2.07369 R16 2.08373 -0.00221 0.00000 -0.01457 -0.01367 2.07006 R17 2.50611 -0.00001 0.00000 0.00064 0.00055 2.50666 R18 2.08380 -0.00182 0.00000 -0.01120 -0.01108 2.07271 R19 2.07573 0.00014 0.00000 -0.00027 -0.00027 2.07547 A1 2.13108 -0.00023 0.00000 -0.00067 -0.00093 2.13015 A2 2.14132 -0.00029 0.00000 -0.01502 -0.01675 2.12457 A3 1.59836 0.00024 0.00000 -0.04792 -0.05037 1.54799 A4 2.01006 0.00054 0.00000 0.01529 0.01721 2.02727 A5 2.09807 0.00018 0.00000 -0.04916 -0.05193 2.04613 A6 2.14588 -0.00038 0.00000 -0.00402 -0.00551 2.14036 A7 2.11530 0.00007 0.00000 0.00082 0.00155 2.11685 A8 2.02153 0.00033 0.00000 0.00344 0.00417 2.02570 A9 2.16755 -0.00104 0.00000 -0.00320 -0.00243 2.16512 A10 2.01040 0.00041 0.00000 0.00385 0.00343 2.01383 A11 2.10488 0.00063 0.00000 -0.00037 -0.00079 2.10409 A12 2.14174 0.00074 0.00000 0.00603 0.00608 2.14782 A13 2.13057 -0.00041 0.00000 -0.00222 -0.00222 2.12834 A14 1.78326 -0.00014 0.00000 -0.06577 -0.06496 1.71830 A15 2.01083 -0.00033 0.00000 -0.00380 -0.00386 2.00697 A16 1.06768 0.00030 0.00000 -0.00917 -0.00880 1.05888 A17 1.82435 0.00007 0.00000 0.08141 0.08165 1.90599 A18 1.54631 0.00063 0.00000 -0.12952 -0.12780 1.41851 A19 1.69991 -0.00098 0.00000 -0.00023 -0.00065 1.69926 A20 1.65200 0.00008 0.00000 0.00774 0.00855 1.66055 A21 2.19214 -0.00006 0.00000 -0.00606 -0.00827 2.18386 A22 2.00868 -0.00079 0.00000 -0.01307 -0.01319 1.99550 A23 2.13677 0.00022 0.00000 0.01174 0.01208 2.14885 A24 2.13773 0.00057 0.00000 0.00129 0.00101 2.13874 A25 1.73859 0.00133 0.00000 0.00643 0.00733 1.74592 A26 1.92677 0.00010 0.00000 0.03208 0.03169 1.95846 A27 0.60503 0.00011 0.00000 -0.01626 -0.01584 0.58919 A28 2.01387 -0.00013 0.00000 -0.01380 -0.01360 2.00027 A29 2.15221 -0.00051 0.00000 -0.00475 -0.00425 2.14795 A30 2.13670 0.00021 0.00000 -0.00131 -0.00163 2.13506 A31 1.99349 0.00032 0.00000 0.00679 0.00644 1.99993 A32 2.25179 0.00018 0.00000 0.01509 0.01451 2.26630 D1 0.01569 0.00006 0.00000 0.01396 0.01368 0.02937 D2 -3.09097 -0.00057 0.00000 0.00499 0.00523 -3.08574 D3 3.11437 0.00086 0.00000 0.00232 0.00201 3.11638 D4 0.00771 0.00024 0.00000 -0.00666 -0.00644 0.00127 D5 0.88019 0.00059 0.00000 0.11452 0.11376 0.99395 D6 -2.22647 -0.00003 0.00000 0.10555 0.10530 -2.12116 D7 1.36811 0.00036 0.00000 0.00327 0.00130 1.36941 D8 -1.73359 -0.00037 0.00000 0.01476 0.01312 -1.72047 D9 1.49870 0.00016 0.00000 -0.06527 -0.06313 1.43557 D10 -0.76821 0.00025 0.00000 0.01695 0.01439 -0.75381 D11 -2.37627 -0.00029 0.00000 -0.13522 -0.13440 -2.51066 D12 0.73662 0.00003 0.00000 -0.12366 -0.12332 0.61330 D13 0.73213 0.00030 0.00000 -0.12673 -0.12639 0.60574 D14 -2.43817 0.00062 0.00000 -0.11518 -0.11531 -2.55348 D15 -0.00866 0.00033 0.00000 0.01600 0.01613 0.00747 D16 3.12215 0.00030 0.00000 0.01631 0.01588 3.13803 D17 1.09798 0.00054 0.00000 -0.03555 -0.03661 1.06137 D18 -3.12007 0.00000 0.00000 0.00379 0.00444 -3.11563 D19 0.01074 -0.00003 0.00000 0.00410 0.00419 0.01493 D20 -2.01344 0.00021 0.00000 -0.04776 -0.04830 -2.06173 D21 1.24775 -0.00012 0.00000 -0.09369 -0.09435 1.15339 D22 -1.88375 -0.00009 0.00000 -0.09398 -0.09413 -1.97787 D23 -0.25557 0.00030 0.00000 0.00356 0.00351 -0.25206 D24 -0.29603 -0.00071 0.00000 -0.02163 -0.02376 -0.31978 D25 1.81267 0.00018 0.00000 0.01966 0.01967 1.83234 D26 -2.53181 -0.00021 0.00000 -0.02518 -0.02522 -2.55703 D27 1.68054 0.00072 0.00000 -0.03488 -0.03468 1.64587 D28 -0.69397 0.00036 0.00000 -0.05592 -0.05525 -0.74922 D29 -0.57638 0.00008 0.00000 0.04814 0.04764 -0.52873 D30 1.50938 -0.00103 0.00000 -0.00061 -0.00087 1.50851 D31 -3.09067 -0.00024 0.00000 0.02575 0.02558 -3.06509 D32 1.45541 0.00040 0.00000 -0.00369 -0.00336 1.45205 D33 -1.68237 0.00045 0.00000 0.00770 0.00783 -1.67454 D34 -0.26540 -0.00001 0.00000 0.00287 0.00203 -0.26337 D35 -0.89937 -0.00033 0.00000 0.00217 0.00214 -0.89724 D36 2.19693 0.00020 0.00000 0.02319 0.02247 2.21940 D37 -2.44638 -0.00035 0.00000 -0.01858 -0.01860 -2.46498 D38 -3.08036 -0.00068 0.00000 -0.01928 -0.01849 -3.09885 D39 0.01595 -0.00015 0.00000 0.00174 0.00184 0.01779 D40 0.69112 -0.00041 0.00000 -0.03085 -0.03083 0.66029 D41 0.05714 -0.00074 0.00000 -0.03155 -0.03072 0.02643 D42 -3.12973 -0.00021 0.00000 -0.01053 -0.01039 -3.14012 D43 -0.51387 -0.00125 0.00000 -0.01943 -0.01967 -0.53354 D44 0.83805 -0.00011 0.00000 0.03693 0.03611 0.87415 D45 -2.26163 -0.00060 0.00000 0.01765 0.01738 -2.24425 Item Value Threshold Converged? Maximum Force 0.005204 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.355768 0.001800 NO RMS Displacement 0.071653 0.001200 NO Predicted change in Energy=-6.697580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154383 1.437378 0.158520 2 6 0 -0.500463 0.483590 -0.500574 3 6 0 -0.385677 -0.877005 -0.001137 4 6 0 0.700481 -1.641334 -0.153809 5 1 0 -1.621132 1.255462 1.130575 6 1 0 -1.212023 2.465439 -0.220914 7 1 0 0.010361 0.694159 -1.455953 8 1 0 -1.266736 -1.256425 0.545689 9 1 0 1.611900 -1.295833 -0.671471 10 1 0 0.750867 -2.664170 0.240712 11 6 0 1.418062 1.559827 2.099980 12 1 0 1.339302 2.628484 2.336518 13 1 0 0.545693 0.966704 2.395179 14 6 0 2.470040 1.027707 1.491948 15 1 0 2.531363 -0.033368 1.221017 16 1 0 3.343513 1.625442 1.198695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331063 0.000000 3 C 2.443925 1.453902 0.000000 4 C 3.607844 2.465322 1.336879 0.000000 5 H 1.093544 2.124225 2.711925 3.928226 0.000000 6 H 1.097361 2.124206 3.450084 4.530756 1.859553 7 H 2.124977 1.103645 2.177589 2.761589 3.109174 8 H 2.723803 2.170136 1.104193 2.123062 2.603319 9 H 3.976387 2.767242 2.148273 1.103643 4.495439 10 H 4.523210 3.467524 2.131709 1.097442 4.667093 11 C 3.225173 3.406158 3.688674 3.980191 3.204542 12 H 3.518647 4.004297 4.552871 4.984091 3.479031 13 H 2.848585 3.116605 3.163707 3.650090 2.525418 14 C 3.883595 3.618024 3.743307 3.600504 4.113412 15 H 4.108128 3.524641 3.273301 2.797826 4.348848 16 H 4.620433 4.355169 4.648515 4.414375 4.978878 6 7 8 9 10 6 H 0.000000 7 H 2.481325 0.000000 8 H 3.800388 3.072837 0.000000 9 H 4.724903 2.672154 3.125632 0.000000 10 H 5.511708 3.834761 2.479007 1.856287 0.000000 11 C 3.622710 3.921182 4.189898 3.984133 4.663066 12 H 3.616117 4.459881 5.009094 4.952027 5.722836 13 H 3.489945 3.897702 3.412890 3.957299 4.226946 14 C 4.307965 3.853751 4.480643 3.288712 4.260411 15 H 4.726112 3.748456 4.046911 2.453720 3.324498 16 H 4.844976 4.361691 5.475945 3.876836 5.102972 11 12 13 14 15 11 C 0.000000 12 H 1.097351 0.000000 13 H 1.095429 1.842490 0.000000 14 C 1.326467 2.134094 2.126654 0.000000 15 H 2.133140 3.122628 2.514296 1.096833 0.000000 16 H 2.126965 2.513483 3.113407 1.098289 1.847089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653688 -1.874546 0.033418 2 6 0 -1.121464 -0.725254 0.515125 3 6 0 -1.509496 0.383774 -0.341214 4 6 0 -1.320909 1.670475 -0.031242 5 1 0 -0.509530 -2.038829 -1.038062 6 1 0 -0.343227 -2.693616 0.694432 7 1 0 -1.212987 -0.554084 1.601567 8 1 0 -1.969782 0.099920 -1.303922 9 1 0 -0.843651 1.999865 0.907777 10 1 0 -1.624779 2.480873 -0.706000 11 6 0 2.114568 -0.293867 -0.456425 12 1 0 2.774571 -1.156978 -0.302753 13 1 0 1.404749 -0.409889 -1.282657 14 6 0 2.155305 0.793754 0.301820 15 1 0 1.469343 1.639739 0.172175 16 1 0 2.869398 0.906990 1.128554 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6665436 2.2389737 1.5468742 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1696938422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 0.005764 -0.007943 -0.030280 Ang= 3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.774798404522E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001442795 0.004084921 -0.000600093 2 6 0.002946767 -0.004971898 -0.001880580 3 6 0.003891430 -0.003380796 -0.000920010 4 6 -0.000802411 0.003905596 -0.001626327 5 1 -0.003459655 0.000657110 0.001956339 6 1 -0.001583144 0.000201212 0.000468469 7 1 -0.000457236 -0.000372027 -0.000220648 8 1 -0.000108907 -0.000261763 -0.000006152 9 1 -0.003900183 -0.000992531 0.001236863 10 1 0.000064926 0.000141537 0.000002182 11 6 0.002330390 0.000017783 -0.000019886 12 1 0.001108924 0.000488457 0.000746272 13 1 -0.002161261 -0.001312015 0.000203513 14 6 0.000518050 0.003502017 -0.000069002 15 1 -0.000242512 -0.001583553 0.000775690 16 1 0.000412027 -0.000124050 -0.000046631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971898 RMS 0.001876583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005985347 RMS 0.001085261 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01695 0.00015 0.00944 0.01387 0.01450 Eigenvalues --- 0.01582 0.01736 0.01781 0.01990 0.02121 Eigenvalues --- 0.02133 0.02271 0.02792 0.02835 0.03065 Eigenvalues --- 0.03782 0.03875 0.04441 0.05144 0.05952 Eigenvalues --- 0.06266 0.06840 0.07002 0.07710 0.08900 Eigenvalues --- 0.10851 0.12078 0.12323 0.20474 0.23215 Eigenvalues --- 0.23611 0.31148 0.34709 0.35459 0.36326 Eigenvalues --- 0.36617 0.36641 0.37043 0.45014 0.68770 Eigenvalues --- 0.73781 0.82524 Eigenvectors required to have negative eigenvalues: R12 R11 R13 R14 D5 1 0.43244 0.42304 0.30216 0.28513 0.16378 D7 A20 D33 D32 A19 1 0.16027 0.15517 0.15446 0.15436 0.14054 RFO step: Lambda0=1.607683755D-04 Lambda=-7.58102920D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.07814554 RMS(Int)= 0.00315309 Iteration 2 RMS(Cart)= 0.00361253 RMS(Int)= 0.00104130 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00104129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51534 0.00599 0.00000 0.00355 0.00335 2.51869 R2 2.06650 0.00277 0.00000 0.00360 0.00511 2.07161 R3 2.07371 0.00011 0.00000 -0.00086 -0.00086 2.07285 R4 5.38305 0.00004 0.00000 0.17154 0.16895 5.55200 R5 2.74748 -0.00036 0.00000 0.00227 0.00205 2.74953 R6 2.08559 -0.00009 0.00000 -0.00036 -0.00036 2.08522 R7 2.52634 -0.00548 0.00000 -0.00493 -0.00492 2.52142 R8 2.08662 0.00017 0.00000 0.00023 0.00023 2.08685 R9 2.08558 -0.00338 0.00000 -0.00595 -0.00588 2.07970 R10 2.07387 -0.00013 0.00000 0.00005 0.00005 2.07392 R11 5.28712 0.00016 0.00000 0.04839 0.04861 5.33573 R12 6.05571 0.00163 0.00000 -0.09314 -0.09369 5.96201 R13 4.77235 -0.00013 0.00000 -0.07231 -0.06996 4.70238 R14 6.21476 0.00125 0.00000 0.04968 0.04988 6.26464 R15 2.07369 0.00056 0.00000 0.00023 0.00023 2.07393 R16 2.07006 0.00215 0.00000 0.00456 0.00543 2.07549 R17 2.50666 -0.00025 0.00000 -0.00084 -0.00085 2.50581 R18 2.07271 0.00128 0.00000 0.00074 0.00085 2.07357 R19 2.07547 0.00027 0.00000 0.00004 0.00004 2.07550 A1 2.13015 0.00014 0.00000 0.00406 0.00300 2.13314 A2 2.12457 0.00101 0.00000 0.01109 0.00907 2.13364 A3 1.54799 -0.00029 0.00000 0.04503 0.04281 1.59080 A4 2.02727 -0.00112 0.00000 -0.01432 -0.01140 2.01587 A5 2.04613 0.00051 0.00000 0.07438 0.07156 2.11770 A6 2.14036 0.00092 0.00000 0.00657 0.00473 2.14509 A7 2.11685 -0.00023 0.00000 -0.00138 -0.00048 2.11637 A8 2.02570 -0.00069 0.00000 -0.00515 -0.00423 2.02147 A9 2.16512 -0.00079 0.00000 0.00121 0.00200 2.16712 A10 2.01383 0.00058 0.00000 -0.00255 -0.00294 2.01089 A11 2.10409 0.00021 0.00000 0.00137 0.00096 2.10506 A12 2.14782 0.00010 0.00000 0.00067 0.00034 2.14816 A13 2.12834 -0.00025 0.00000 -0.00003 -0.00001 2.12834 A14 1.71830 0.00054 0.00000 0.06108 0.06153 1.77983 A15 2.00697 0.00015 0.00000 -0.00063 -0.00032 2.00665 A16 1.05888 -0.00025 0.00000 0.01838 0.01873 1.07761 A17 1.90599 -0.00024 0.00000 -0.08547 -0.08532 1.82067 A18 1.41851 -0.00060 0.00000 0.13636 0.13814 1.55665 A19 1.69926 0.00103 0.00000 -0.00907 -0.00939 1.68987 A20 1.66055 0.00069 0.00000 -0.01106 -0.01010 1.65045 A21 2.18386 0.00008 0.00000 0.01144 0.00893 2.19279 A22 1.99550 0.00077 0.00000 0.00667 0.00675 2.00225 A23 2.14885 -0.00080 0.00000 -0.00557 -0.00510 2.14375 A24 2.13874 0.00003 0.00000 -0.00106 -0.00161 2.13712 A25 1.74592 -0.00014 0.00000 0.01431 0.01501 1.76093 A26 1.95846 -0.00026 0.00000 -0.02813 -0.02864 1.92982 A27 0.58919 -0.00024 0.00000 0.02309 0.02331 0.61250 A28 2.00027 0.00024 0.00000 0.01586 0.01615 2.01642 A29 2.14795 0.00001 0.00000 -0.00208 -0.00150 2.14645 A30 2.13506 0.00017 0.00000 0.00092 0.00075 2.13581 A31 1.99993 -0.00018 0.00000 0.00117 0.00075 2.00068 A32 2.26630 0.00042 0.00000 -0.01616 -0.01651 2.24979 D1 0.02937 -0.00012 0.00000 -0.00974 -0.00987 0.01950 D2 -3.08574 -0.00024 0.00000 -0.01126 -0.01090 -3.09664 D3 3.11638 0.00041 0.00000 0.00871 0.00807 3.12445 D4 0.00127 0.00030 0.00000 0.00718 0.00704 0.00831 D5 0.99395 -0.00036 0.00000 -0.11859 -0.11880 0.87514 D6 -2.12116 -0.00047 0.00000 -0.12012 -0.11983 -2.24100 D7 1.36941 -0.00006 0.00000 -0.01273 -0.01509 1.35432 D8 -1.72047 -0.00063 0.00000 -0.03093 -0.03247 -1.75294 D9 1.43557 0.00057 0.00000 0.06258 0.06520 1.50077 D10 -0.75381 -0.00060 0.00000 -0.00333 -0.00683 -0.76065 D11 -2.51066 0.00020 0.00000 0.12204 0.12303 -2.38763 D12 0.61330 0.00023 0.00000 0.12410 0.12455 0.73786 D13 0.60574 0.00032 0.00000 0.12353 0.12406 0.72979 D14 -2.55348 0.00034 0.00000 0.12559 0.12557 -2.42791 D15 0.00747 0.00011 0.00000 -0.00309 -0.00309 0.00438 D16 3.13803 0.00013 0.00000 -0.00179 -0.00233 3.13571 D17 1.06137 0.00014 0.00000 0.05959 0.05886 1.12023 D18 -3.11563 0.00008 0.00000 -0.00521 -0.00465 -3.12029 D19 0.01493 0.00011 0.00000 -0.00392 -0.00389 0.01104 D20 -2.06173 0.00011 0.00000 0.05747 0.05730 -2.00443 D21 1.15339 0.00038 0.00000 0.09356 0.09280 1.24619 D22 -1.97787 0.00036 0.00000 0.09235 0.09208 -1.88579 D23 -0.25206 -0.00010 0.00000 -0.00367 -0.00353 -0.25559 D24 -0.31978 -0.00051 0.00000 0.00215 -0.00024 -0.32002 D25 1.83234 -0.00066 0.00000 -0.03570 -0.03538 1.79696 D26 -2.55703 -0.00042 0.00000 0.00755 0.00718 -2.54985 D27 1.64587 0.00072 0.00000 0.05233 0.05283 1.69870 D28 -0.74922 0.00107 0.00000 0.06308 0.06406 -0.68516 D29 -0.52873 -0.00042 0.00000 -0.04981 -0.05021 -0.57894 D30 1.50851 0.00007 0.00000 -0.01911 -0.01911 1.48940 D31 -3.06509 -0.00068 0.00000 -0.03407 -0.03402 -3.09911 D32 1.45205 0.00057 0.00000 0.00301 0.00313 1.45518 D33 -1.67454 0.00070 0.00000 0.00002 -0.00005 -1.67459 D34 -0.26337 -0.00012 0.00000 -0.00140 -0.00223 -0.26560 D35 -0.89724 0.00032 0.00000 -0.01444 -0.01471 -0.91195 D36 2.21940 0.00018 0.00000 -0.01384 -0.01471 2.20469 D37 -2.46498 -0.00040 0.00000 0.01089 0.01104 -2.45394 D38 -3.09885 0.00004 0.00000 -0.00215 -0.00144 -3.10029 D39 0.01779 -0.00010 0.00000 -0.00155 -0.00144 0.01635 D40 0.66029 -0.00053 0.00000 0.01425 0.01458 0.67487 D41 0.02643 -0.00009 0.00000 0.00121 0.00209 0.02852 D42 -3.14012 -0.00023 0.00000 0.00181 0.00209 -3.13803 D43 -0.53354 0.00085 0.00000 0.01507 0.01494 -0.51860 D44 0.87415 0.00008 0.00000 -0.01730 -0.01825 0.85590 D45 -2.24425 0.00020 0.00000 -0.01786 -0.01826 -2.26251 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.394694 0.001800 NO RMS Displacement 0.078043 0.001200 NO Predicted change in Energy=-3.872493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164414 1.445556 0.108089 2 6 0 -0.590333 0.453724 -0.572460 3 6 0 -0.410225 -0.881347 -0.022788 4 6 0 0.705716 -1.601071 -0.153038 5 1 0 -1.521731 1.318437 1.136646 6 1 0 -1.280568 2.452509 -0.311140 7 1 0 -0.198502 0.610628 -1.591997 8 1 0 -1.272124 -1.277573 0.542586 9 1 0 1.595065 -1.238475 -0.690393 10 1 0 0.803974 -2.603907 0.281823 11 6 0 1.456970 1.543739 2.151714 12 1 0 1.382601 2.609010 2.404928 13 1 0 0.576514 0.945035 2.421189 14 6 0 2.518434 1.019166 1.554684 15 1 0 2.580189 -0.037775 1.266427 16 1 0 3.399601 1.618401 1.288706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332834 0.000000 3 C 2.449573 1.454989 0.000000 4 C 3.584342 2.465328 1.334277 0.000000 5 H 1.096250 2.129853 2.723744 3.892086 0.000000 6 H 1.096904 2.130693 3.457635 4.516839 1.854821 7 H 2.126119 1.103452 2.175599 2.789234 3.114068 8 H 2.759677 2.169229 1.104315 2.121413 2.674786 9 H 3.931452 2.766480 2.143462 1.100531 4.426091 10 H 4.505872 3.467419 2.129385 1.097469 4.639440 11 C 3.325312 3.577807 3.754453 3.970654 3.154961 12 H 3.621654 4.171637 4.614176 4.972539 3.421879 13 H 2.937990 3.250362 3.206611 3.622982 2.488395 14 C 3.979675 3.809055 3.831112 3.614956 4.072744 15 H 4.190951 3.698011 3.363966 2.823548 4.322256 16 H 4.717411 4.554117 4.741680 4.438540 4.932809 6 7 8 9 10 6 H 0.000000 7 H 2.490781 0.000000 8 H 3.826543 3.045391 0.000000 9 H 4.694301 2.729277 3.121304 0.000000 10 H 5.501296 3.853491 2.477366 1.853492 0.000000 11 C 3.792839 4.198411 4.242293 3.979618 4.596288 12 H 3.807096 4.740129 5.061759 4.942599 5.658346 13 H 3.631370 4.100993 3.447695 3.935366 4.150135 14 C 4.468577 4.177350 4.546172 3.315106 4.205498 15 H 4.857538 4.038829 4.111126 2.498258 3.272525 16 H 5.015897 4.718093 5.546924 3.915982 5.057566 11 12 13 14 15 11 C 0.000000 12 H 1.097474 0.000000 13 H 1.098301 1.849014 0.000000 14 C 1.326019 2.130876 2.127764 0.000000 15 H 2.132262 3.120236 2.512788 1.097284 0.000000 16 H 2.127011 2.509093 3.115407 1.098309 1.847932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822388 -1.829190 0.029367 2 6 0 -1.296374 -0.670126 0.485825 3 6 0 -1.493436 0.493382 -0.365297 4 6 0 -1.160888 1.738781 -0.020786 5 1 0 -0.533893 -1.970569 -1.018748 6 1 0 -0.663223 -2.694908 0.683887 7 1 0 -1.542486 -0.532465 1.552635 8 1 0 -1.935267 0.282744 -1.355210 9 1 0 -0.700564 1.991905 0.946271 10 1 0 -1.321157 2.590083 -0.694607 11 6 0 2.149037 -0.413354 -0.443643 12 1 0 2.748288 -1.321622 -0.300825 13 1 0 1.429733 -0.463226 -1.272124 14 6 0 2.270579 0.657023 0.329563 15 1 0 1.646782 1.552171 0.212858 16 1 0 2.992610 0.706785 1.155684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6722479 2.1282814 1.4938494 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4481074046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 -0.005696 0.008720 0.037456 Ang= -4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770991862135E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717528 0.000757789 -0.000634742 2 6 0.002011356 -0.002043230 -0.000121467 3 6 0.000773489 -0.000775340 -0.000074637 4 6 0.000011593 0.001649537 -0.001354090 5 1 -0.001842551 0.000343710 0.000845825 6 1 -0.000649784 0.000107565 -0.000156881 7 1 -0.000354624 -0.000154856 -0.000211227 8 1 -0.000130868 -0.000161416 0.000120325 9 1 -0.001964992 -0.000416624 0.000425391 10 1 0.000036861 -0.000073527 -0.000011025 11 6 0.000758377 -0.000654059 0.000510297 12 1 0.000428052 0.000219327 0.000927406 13 1 -0.000657743 0.000185748 -0.000274081 14 6 0.000641133 0.002507315 -0.000631790 15 1 -0.000146405 -0.001316561 0.000711030 16 1 0.000368579 -0.000175377 -0.000070334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507315 RMS 0.000878849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069953 RMS 0.000480070 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01468 -0.00345 0.00113 0.01001 0.01455 Eigenvalues --- 0.01555 0.01646 0.01750 0.01816 0.02064 Eigenvalues --- 0.02149 0.02330 0.02456 0.02871 0.03234 Eigenvalues --- 0.03789 0.03982 0.04677 0.05261 0.05988 Eigenvalues --- 0.06460 0.06889 0.07044 0.07822 0.09214 Eigenvalues --- 0.11071 0.12086 0.12340 0.20907 0.23501 Eigenvalues --- 0.24857 0.31403 0.34712 0.35479 0.36332 Eigenvalues --- 0.36613 0.36647 0.37058 0.45115 0.68998 Eigenvalues --- 0.74863 0.82560 Eigenvectors required to have negative eigenvalues: R12 R11 R14 D33 R13 1 -0.51018 -0.35076 -0.25854 -0.21008 -0.20734 A25 D40 D41 A2 D36 1 -0.18265 0.18125 0.17324 0.17164 -0.14984 RFO step: Lambda0=3.121307152D-04 Lambda=-3.68513202D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.05107052 RMS(Int)= 0.00143026 Iteration 2 RMS(Cart)= 0.00122114 RMS(Int)= 0.00065766 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00065766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51869 0.00173 0.00000 0.00590 0.00581 2.52450 R2 2.07161 0.00134 0.00000 0.03159 0.03197 2.10358 R3 2.07285 0.00023 0.00000 0.00241 0.00241 2.07526 R4 5.55200 0.00007 0.00000 -0.12324 -0.12442 5.42757 R5 2.74953 -0.00086 0.00000 0.00247 0.00261 2.75214 R6 2.08522 0.00005 0.00000 0.00179 0.00179 2.08701 R7 2.52142 -0.00207 0.00000 0.00002 -0.00032 2.52110 R8 2.08685 0.00022 0.00000 -0.00098 -0.00098 2.08587 R9 2.07970 -0.00153 0.00000 -0.01670 -0.01561 2.06409 R10 2.07392 0.00007 0.00000 0.00001 0.00001 2.07392 R11 5.33573 0.00014 0.00000 -0.16552 -0.16627 5.16946 R12 5.96201 0.00092 0.00000 -0.05403 -0.05441 5.90760 R13 4.70238 0.00008 0.00000 -0.09997 -0.09804 4.60434 R14 6.26464 0.00081 0.00000 -0.08128 -0.08144 6.18321 R15 2.07393 0.00040 0.00000 0.00106 0.00106 2.07499 R16 2.07549 0.00041 0.00000 -0.01312 -0.01231 2.06317 R17 2.50581 0.00041 0.00000 -0.00619 -0.00582 2.49999 R18 2.07357 0.00103 0.00000 0.01218 0.01206 2.08563 R19 2.07550 0.00022 0.00000 -0.00155 -0.00155 2.07395 A1 2.13314 -0.00003 0.00000 0.01081 0.00982 2.14297 A2 2.13364 0.00020 0.00000 0.00820 0.00894 2.14257 A3 1.59080 -0.00010 0.00000 -0.06415 -0.06342 1.52738 A4 2.01587 -0.00016 0.00000 -0.01886 -0.01864 1.99723 A5 2.11770 0.00020 0.00000 0.07510 0.07488 2.19258 A6 2.14509 0.00033 0.00000 0.02530 0.02492 2.17001 A7 2.11637 -0.00011 0.00000 -0.01445 -0.01448 2.10188 A8 2.02147 -0.00021 0.00000 -0.01015 -0.01021 2.01127 A9 2.16712 -0.00082 0.00000 -0.00838 -0.00869 2.15843 A10 2.01089 0.00051 0.00000 0.00434 0.00429 2.01518 A11 2.10506 0.00032 0.00000 0.00446 0.00444 2.10950 A12 2.14816 0.00009 0.00000 -0.00931 -0.00996 2.13820 A13 2.12834 -0.00017 0.00000 0.00899 0.00905 2.13739 A14 1.77983 0.00037 0.00000 -0.02007 -0.02197 1.75785 A15 2.00665 0.00008 0.00000 0.00030 0.00089 2.00754 A16 1.07761 -0.00014 0.00000 0.05238 0.05389 1.13150 A17 1.82067 -0.00017 0.00000 -0.03213 -0.03208 1.78859 A18 1.55665 -0.00034 0.00000 -0.00317 -0.00357 1.55308 A19 1.68987 0.00052 0.00000 -0.03833 -0.03886 1.65101 A20 1.65045 0.00041 0.00000 -0.03260 -0.03257 1.61788 A21 2.19279 -0.00016 0.00000 0.04779 0.04747 2.24026 A22 2.00225 0.00004 0.00000 -0.01026 -0.01054 1.99171 A23 2.14375 -0.00022 0.00000 0.00035 0.00039 2.14414 A24 2.13712 0.00018 0.00000 0.00975 0.00988 2.14700 A25 1.76093 0.00020 0.00000 0.04212 0.04278 1.80371 A26 1.92982 -0.00031 0.00000 -0.01320 -0.01365 1.91617 A27 0.61250 -0.00008 0.00000 0.02781 0.02835 0.64086 A28 2.01642 0.00014 0.00000 -0.00850 -0.00804 2.00838 A29 2.14645 -0.00016 0.00000 -0.03246 -0.03302 2.11344 A30 2.13581 0.00029 0.00000 0.02159 0.02173 2.15754 A31 2.00068 -0.00013 0.00000 0.01142 0.01153 2.01221 A32 2.24979 0.00014 0.00000 -0.00460 -0.00459 2.24520 D1 0.01950 0.00006 0.00000 0.01805 0.01922 0.03872 D2 -3.09664 -0.00034 0.00000 -0.01616 -0.01489 -3.11153 D3 3.12445 0.00049 0.00000 0.02289 0.02333 -3.13541 D4 0.00831 0.00009 0.00000 -0.01133 -0.01078 -0.00247 D5 0.87514 0.00020 0.00000 -0.02591 -0.02613 0.84901 D6 -2.24100 -0.00020 0.00000 -0.06013 -0.06024 -2.30124 D7 1.35432 0.00008 0.00000 -0.07832 -0.07841 1.27591 D8 -1.75294 -0.00033 0.00000 -0.08334 -0.08269 -1.83563 D9 1.50077 0.00020 0.00000 0.01819 0.01783 1.51860 D10 -0.76065 -0.00009 0.00000 0.01964 0.02016 -0.74049 D11 -2.38763 -0.00028 0.00000 -0.07009 -0.06907 -2.45670 D12 0.73786 -0.00012 0.00000 -0.04051 -0.03978 0.69808 D13 0.72979 0.00010 0.00000 -0.03769 -0.03665 0.69314 D14 -2.42791 0.00026 0.00000 -0.00810 -0.00735 -2.43526 D15 0.00438 0.00017 0.00000 0.02876 0.02901 0.03338 D16 3.13571 0.00021 0.00000 0.02708 0.02668 -3.12080 D17 1.12023 0.00023 0.00000 0.07973 0.08043 1.20066 D18 -3.12029 0.00000 0.00000 -0.00232 -0.00180 -3.12208 D19 0.01104 0.00005 0.00000 -0.00401 -0.00412 0.00692 D20 -2.00443 0.00006 0.00000 0.04864 0.04963 -1.95481 D21 1.24619 0.00024 0.00000 0.00450 0.00361 1.24981 D22 -1.88579 0.00020 0.00000 0.00603 0.00573 -1.88006 D23 -0.25559 -0.00011 0.00000 -0.01042 -0.00955 -0.26514 D24 -0.32002 -0.00039 0.00000 -0.09048 -0.09025 -0.41028 D25 1.79696 -0.00047 0.00000 -0.09515 -0.09494 1.70202 D26 -2.54985 -0.00030 0.00000 -0.07591 -0.07647 -2.62632 D27 1.69870 0.00063 0.00000 0.06894 0.06846 1.76716 D28 -0.68516 0.00063 0.00000 0.06341 0.06346 -0.62169 D29 -0.57894 -0.00026 0.00000 -0.05516 -0.05536 -0.63430 D30 1.48940 -0.00008 0.00000 -0.10365 -0.10227 1.38713 D31 -3.09911 -0.00052 0.00000 -0.06334 -0.06378 3.12030 D32 1.45518 0.00063 0.00000 -0.02400 -0.02356 1.43162 D33 -1.67459 0.00077 0.00000 -0.00878 -0.00836 -1.68295 D34 -0.26560 -0.00007 0.00000 -0.00940 -0.00969 -0.27529 D35 -0.91195 0.00016 0.00000 -0.04324 -0.04293 -0.95488 D36 2.20469 0.00013 0.00000 -0.01442 -0.01451 2.19017 D37 -2.45394 -0.00030 0.00000 -0.01365 -0.01388 -2.46782 D38 -3.10029 -0.00007 0.00000 -0.04749 -0.04712 3.13577 D39 0.01635 -0.00010 0.00000 -0.01867 -0.01871 -0.00236 D40 0.67487 -0.00045 0.00000 -0.03017 -0.03046 0.64441 D41 0.02852 -0.00021 0.00000 -0.06401 -0.06370 -0.03518 D42 -3.13803 -0.00025 0.00000 -0.03519 -0.03528 3.10987 D43 -0.51860 0.00041 0.00000 -0.00879 -0.00614 -0.52473 D44 0.85590 -0.00002 0.00000 0.04264 0.04238 0.89828 D45 -2.26251 0.00001 0.00000 0.01567 0.01601 -2.24650 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.173744 0.001800 NO RMS Displacement 0.051122 0.001200 NO Predicted change in Energy=-6.294213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176552 1.476920 0.096895 2 6 0 -0.576805 0.466655 -0.538970 3 6 0 -0.366954 -0.855644 0.034174 4 6 0 0.743218 -1.572827 -0.147533 5 1 0 -1.538687 1.398285 1.146569 6 1 0 -1.326369 2.463018 -0.362633 7 1 0 -0.207160 0.596367 -1.571558 8 1 0 -1.204589 -1.250999 0.634527 9 1 0 1.595010 -1.200917 -0.721279 10 1 0 0.872773 -2.575984 0.278304 11 6 0 1.430453 1.498858 2.119721 12 1 0 1.357214 2.558062 2.399733 13 1 0 0.532382 0.917032 2.336384 14 6 0 2.501998 0.981981 1.541106 15 1 0 2.546485 -0.088645 1.276798 16 1 0 3.398753 1.563894 1.292735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335910 0.000000 3 C 2.469866 1.456368 0.000000 4 C 3.611954 2.460725 1.334110 0.000000 5 H 1.113167 2.152718 2.773190 3.963496 0.000000 6 H 1.098181 2.139721 3.477277 4.540650 1.859147 7 H 2.121044 1.104400 2.170771 2.763416 3.131174 8 H 2.780535 2.172911 1.103794 2.123474 2.718918 9 H 3.939768 2.744232 2.130545 1.092269 4.479371 10 H 4.545181 3.467977 2.134500 1.097473 4.729042 11 C 3.299815 3.487573 3.622686 3.879172 3.126169 12 H 3.590529 4.092723 4.496889 4.891809 3.361806 13 H 2.872149 3.114610 3.041604 3.523307 2.436512 14 C 3.982768 3.751174 3.725399 3.531551 4.081190 15 H 4.207632 3.655176 3.258915 2.735560 4.349316 16 H 4.729800 4.512664 4.649590 4.354911 4.942378 6 7 8 9 10 6 H 0.000000 7 H 2.489681 0.000000 8 H 3.847477 3.045396 0.000000 9 H 4.699734 2.683472 3.111024 0.000000 10 H 5.535212 3.827801 2.489561 1.847053 0.000000 11 C 3.832982 4.137851 4.087904 3.922645 4.506236 12 H 3.852443 4.697517 4.918102 4.891542 5.576161 13 H 3.623495 3.990208 3.257874 3.868357 4.068504 14 C 4.524830 4.144505 4.421185 3.272011 4.111953 15 H 4.919117 4.020564 3.979213 2.476846 3.159930 16 H 5.086791 4.705623 5.435772 3.867030 4.954617 11 12 13 14 15 11 C 0.000000 12 H 1.098036 0.000000 13 H 1.091785 1.837753 0.000000 14 C 1.322939 2.128803 2.125105 0.000000 15 H 2.115706 3.111335 2.488115 1.103665 0.000000 16 H 2.135963 2.526202 3.118287 1.097488 1.859435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901386 -1.827970 0.044859 2 6 0 -1.295632 -0.623061 0.466072 3 6 0 -1.403638 0.551102 -0.388729 4 6 0 -1.055762 1.780349 -0.004302 5 1 0 -0.584627 -2.026019 -1.003751 6 1 0 -0.834630 -2.698060 0.711559 7 1 0 -1.574939 -0.463635 1.522609 8 1 0 -1.812480 0.367696 -1.397476 9 1 0 -0.632194 1.989603 0.980509 10 1 0 -1.163342 2.654780 -0.658705 11 6 0 2.070100 -0.475927 -0.435795 12 1 0 2.645877 -1.402792 -0.312972 13 1 0 1.317514 -0.519613 -1.225543 14 6 0 2.251860 0.588428 0.328586 15 1 0 1.660183 1.507498 0.175927 16 1 0 2.985397 0.633018 1.143702 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6260473 2.2308623 1.5336385 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9630939169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.000334 0.001603 0.019348 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775530897466E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862384 -0.003897497 0.008320567 2 6 -0.002370263 0.001515096 0.001199927 3 6 -0.001327663 0.001813550 -0.000794329 4 6 -0.003075777 0.000045024 0.001581734 5 1 0.002461201 -0.000333786 -0.009684715 6 1 0.000350899 -0.001444534 -0.000441113 7 1 0.000504386 0.000032808 0.000097293 8 1 0.000044281 0.000242186 0.000607431 9 1 0.003044174 0.000927021 -0.002776584 10 1 -0.000476678 0.000174472 0.000484964 11 6 0.000779127 0.007227257 0.001011160 12 1 0.000457977 0.000748143 0.000237375 13 1 -0.003533296 -0.003419342 0.001388382 14 6 0.002965660 -0.005866004 -0.000744485 15 1 0.001280785 0.002417628 -0.001043231 16 1 -0.000242428 -0.000182023 0.000555627 ------------------------------------------------------------------- Cartesian Forces: Max 0.009684715 RMS 0.002765421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009442362 RMS 0.001503341 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01458 -0.00004 0.00188 0.01018 0.01469 Eigenvalues --- 0.01559 0.01681 0.01769 0.01885 0.02075 Eigenvalues --- 0.02159 0.02319 0.02464 0.02874 0.03274 Eigenvalues --- 0.03761 0.04048 0.04674 0.05239 0.05991 Eigenvalues --- 0.06504 0.06903 0.07077 0.07812 0.09200 Eigenvalues --- 0.11060 0.12083 0.12344 0.21320 0.23851 Eigenvalues --- 0.25160 0.31338 0.34723 0.35475 0.36333 Eigenvalues --- 0.36623 0.36662 0.37050 0.45155 0.69194 Eigenvalues --- 0.74990 0.82515 Eigenvectors required to have negative eigenvalues: R12 R11 R14 D33 A25 1 0.49968 0.29991 0.23256 0.21348 0.20269 D41 D40 R13 A2 D27 1 -0.19568 -0.19342 0.17886 -0.17368 0.15838 RFO step: Lambda0=2.720140345D-04 Lambda=-1.38461880D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.06360000 RMS(Int)= 0.00270595 Iteration 2 RMS(Cart)= 0.00271864 RMS(Int)= 0.00128501 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00128500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52450 -0.00503 0.00000 -0.00849 -0.00871 2.51579 R2 2.10358 -0.00944 0.00000 -0.04137 -0.03906 2.06452 R3 2.07526 -0.00116 0.00000 0.00012 0.00012 2.07538 R4 5.42757 -0.00044 0.00000 0.09872 0.09378 5.52135 R5 2.75214 -0.00293 0.00000 -0.00319 -0.00301 2.74913 R6 2.08701 0.00008 0.00000 -0.00024 -0.00024 2.08678 R7 2.52110 0.00001 0.00000 0.00336 0.00335 2.52445 R8 2.08587 0.00021 0.00000 -0.00055 -0.00055 2.08531 R9 2.06409 0.00358 0.00000 0.02049 0.02097 2.08506 R10 2.07392 -0.00003 0.00000 0.00021 0.00021 2.07413 R11 5.16946 0.00119 0.00000 -0.04524 -0.04561 5.12385 R12 5.90760 0.00121 0.00000 -0.14634 -0.14632 5.76129 R13 4.60434 0.00021 0.00000 -0.09989 -0.09574 4.50860 R14 6.18321 -0.00029 0.00000 0.00780 0.00836 6.19156 R15 2.07499 0.00075 0.00000 0.00018 0.00018 2.07517 R16 2.06317 0.00482 0.00000 0.02030 0.02098 2.08415 R17 2.49999 0.00447 0.00000 0.00663 0.00678 2.50678 R18 2.08563 -0.00151 0.00000 -0.01086 -0.01118 2.07445 R19 2.07395 -0.00042 0.00000 -0.00021 -0.00021 2.07374 A1 2.14297 0.00057 0.00000 0.01244 0.00998 2.15295 A2 2.14257 -0.00101 0.00000 -0.00923 -0.01104 2.13153 A3 1.52738 0.00103 0.00000 0.03181 0.03083 1.55821 A4 1.99723 0.00046 0.00000 -0.00282 0.00133 1.99856 A5 2.19258 0.00033 0.00000 0.08084 0.07862 2.27120 A6 2.17001 -0.00105 0.00000 -0.00893 -0.01044 2.15956 A7 2.10188 0.00066 0.00000 0.00657 0.00730 2.10918 A8 2.01127 0.00039 0.00000 0.00244 0.00317 2.01444 A9 2.15843 -0.00032 0.00000 -0.00729 -0.00713 2.15129 A10 2.01518 0.00008 0.00000 0.00312 0.00281 2.01800 A11 2.10950 0.00024 0.00000 0.00455 0.00422 2.11372 A12 2.13820 0.00079 0.00000 0.00716 0.00540 2.14359 A13 2.13739 -0.00078 0.00000 -0.00631 -0.00594 2.13145 A14 1.75785 0.00094 0.00000 0.04830 0.04812 1.80597 A15 2.00754 0.00000 0.00000 -0.00087 0.00051 2.00805 A16 1.13150 0.00010 0.00000 0.04798 0.04814 1.17964 A17 1.78859 -0.00040 0.00000 -0.09582 -0.09616 1.69243 A18 1.55308 0.00173 0.00000 0.12753 0.12992 1.68300 A19 1.65101 -0.00081 0.00000 -0.04960 -0.04958 1.60143 A20 1.61788 0.00132 0.00000 -0.01422 -0.01310 1.60478 A21 2.24026 -0.00231 0.00000 -0.00833 -0.01097 2.22930 A22 1.99171 0.00061 0.00000 0.01057 0.01070 2.00241 A23 2.14414 0.00058 0.00000 0.00766 0.00803 2.15218 A24 2.14700 -0.00118 0.00000 -0.01828 -0.01878 2.12822 A25 1.80371 -0.00033 0.00000 -0.00067 -0.00101 1.80269 A26 1.91617 -0.00025 0.00000 -0.00170 -0.00257 1.91360 A27 0.64086 0.00033 0.00000 0.02595 0.02608 0.66693 A28 2.00838 -0.00008 0.00000 -0.00119 -0.00105 2.00733 A29 2.11344 -0.00014 0.00000 0.01593 0.01611 2.12955 A30 2.15754 0.00001 0.00000 -0.01346 -0.01328 2.14426 A31 2.01221 0.00014 0.00000 -0.00249 -0.00284 2.00937 A32 2.24520 -0.00032 0.00000 -0.02120 -0.02137 2.22383 D1 0.03872 -0.00006 0.00000 0.00502 0.00570 0.04443 D2 -3.11153 -0.00007 0.00000 0.01543 0.01657 -3.09496 D3 -3.13541 0.00044 0.00000 0.02031 0.01924 -3.11617 D4 -0.00247 0.00042 0.00000 0.03071 0.03011 0.02763 D5 0.84901 -0.00031 0.00000 -0.10589 -0.10576 0.74325 D6 -2.30124 -0.00033 0.00000 -0.09549 -0.09489 -2.39613 D7 1.27591 0.00094 0.00000 -0.03444 -0.03691 1.23900 D8 -1.83563 0.00051 0.00000 -0.04842 -0.04928 -1.88491 D9 1.51860 0.00012 0.00000 0.05301 0.05596 1.57456 D10 -0.74049 0.00039 0.00000 -0.00608 -0.01036 -0.75085 D11 -2.45670 -0.00052 0.00000 0.09228 0.09350 -2.36320 D12 0.69808 -0.00040 0.00000 0.05947 0.06026 0.75834 D13 0.69314 -0.00051 0.00000 0.08234 0.08315 0.77629 D14 -2.43526 -0.00039 0.00000 0.04953 0.04991 -2.38535 D15 0.03338 -0.00014 0.00000 -0.02121 -0.02126 0.01213 D16 -3.12080 0.00036 0.00000 -0.02313 -0.02358 3.13880 D17 1.20066 0.00051 0.00000 0.06487 0.06500 1.26565 D18 -3.12208 -0.00026 0.00000 0.01328 0.01373 -3.10835 D19 0.00692 0.00023 0.00000 0.01137 0.01140 0.01833 D20 -1.95481 0.00038 0.00000 0.09936 0.09999 -1.85482 D21 1.24981 0.00103 0.00000 0.08780 0.08699 1.33679 D22 -1.88006 0.00058 0.00000 0.08963 0.08921 -1.79085 D23 -0.26514 0.00015 0.00000 -0.00274 -0.00283 -0.26797 D24 -0.41028 0.00010 0.00000 -0.01126 -0.01320 -0.42347 D25 1.70202 0.00056 0.00000 -0.02729 -0.02642 1.67560 D26 -2.62632 0.00073 0.00000 0.01408 0.01313 -2.61319 D27 1.76716 0.00013 0.00000 0.05522 0.05614 1.82330 D28 -0.62169 -0.00026 0.00000 0.06799 0.06886 -0.55284 D29 -0.63430 -0.00005 0.00000 -0.05338 -0.05302 -0.68732 D30 1.38713 -0.00004 0.00000 -0.03066 -0.02946 1.35768 D31 3.12030 0.00037 0.00000 -0.02674 -0.02616 3.09414 D32 1.43162 0.00067 0.00000 -0.00204 -0.00202 1.42960 D33 -1.68295 0.00055 0.00000 -0.00028 -0.00043 -1.68338 D34 -0.27529 0.00076 0.00000 0.00057 0.00024 -0.27505 D35 -0.95488 0.00047 0.00000 -0.02643 -0.02647 -0.98135 D36 2.19017 0.00025 0.00000 -0.02309 -0.02352 2.16665 D37 -2.46782 0.00061 0.00000 0.02743 0.02778 -2.44004 D38 3.13577 0.00032 0.00000 0.00044 0.00106 3.13684 D39 -0.00236 0.00010 0.00000 0.00377 0.00402 0.00166 D40 0.64441 0.00073 0.00000 0.02551 0.02604 0.67045 D41 -0.03518 0.00044 0.00000 -0.00148 -0.00068 -0.03586 D42 3.10987 0.00022 0.00000 0.00185 0.00228 3.11215 D43 -0.52473 -0.00076 0.00000 -0.00001 0.00053 -0.52421 D44 0.89828 -0.00075 0.00000 -0.00520 -0.00560 0.89268 D45 -2.24650 -0.00054 0.00000 -0.00829 -0.00836 -2.25486 Item Value Threshold Converged? Maximum Force 0.009442 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.293895 0.001800 NO RMS Displacement 0.063239 0.001200 NO Predicted change in Energy=-6.658747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175270 1.481257 0.062056 2 6 0 -0.641015 0.448617 -0.586472 3 6 0 -0.379578 -0.843730 0.028237 4 6 0 0.757694 -1.522117 -0.147771 5 1 0 -1.426566 1.458089 1.125008 6 1 0 -1.383035 2.438571 -0.434456 7 1 0 -0.362683 0.531732 -1.651858 8 1 0 -1.181448 -1.233978 0.678178 9 1 0 1.589702 -1.144439 -0.766268 10 1 0 0.936327 -2.495231 0.327441 11 6 0 1.442993 1.475332 2.154651 12 1 0 1.372024 2.531937 2.445237 13 1 0 0.535770 0.880357 2.352913 14 6 0 2.515428 0.948768 1.578202 15 1 0 2.565043 -0.112084 1.300372 16 1 0 3.415781 1.532977 1.349504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331301 0.000000 3 C 2.457607 1.454778 0.000000 4 C 3.577797 2.456143 1.335880 0.000000 5 H 1.092499 2.136654 2.756349 3.908015 0.000000 6 H 1.098244 2.129229 3.463309 4.511314 1.842598 7 H 2.121179 1.104275 2.171382 2.781334 3.114638 8 H 2.784268 2.173140 1.103500 2.127319 2.739884 9 H 3.901983 2.747044 2.144697 1.103366 4.409982 10 H 4.510180 3.462584 2.132741 1.097582 4.674196 11 C 3.351759 3.593186 3.636131 3.841286 3.048742 12 H 3.643101 4.193305 4.506121 4.851437 3.275402 13 H 2.921774 3.195498 3.035533 3.474845 2.385851 14 C 4.025356 3.859935 3.741189 3.489108 4.000513 15 H 4.249953 3.762097 3.290049 2.711423 4.292916 16 H 4.768433 4.624007 4.668965 4.317505 4.848126 6 7 8 9 10 6 H 0.000000 7 H 2.481778 0.000000 8 H 3.842682 3.035981 0.000000 9 H 4.667464 2.721327 3.126294 0.000000 10 H 5.504755 3.842858 2.489728 1.856809 0.000000 11 C 3.951928 4.317448 4.050682 3.926383 4.400088 12 H 3.986439 4.878137 4.881069 4.886398 5.472413 13 H 3.725489 4.119096 3.197497 3.865212 3.956965 14 C 4.633391 4.346347 4.386492 3.276434 3.989873 15 H 5.010268 4.207344 3.960046 2.507598 3.046095 16 H 5.199159 4.928231 5.407516 3.870350 4.839293 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.102885 1.853526 0.000000 14 C 1.326529 2.136714 2.126946 0.000000 15 H 2.123364 3.118470 2.492134 1.097751 0.000000 16 H 2.131543 2.524974 3.118847 1.097378 1.852672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024939 -1.768967 0.047904 2 6 0 -1.417655 -0.557812 0.436800 3 6 0 -1.362459 0.621195 -0.413654 4 6 0 -0.912083 1.806803 0.005952 5 1 0 -0.589121 -1.972988 -0.932907 6 1 0 -1.100067 -2.646140 0.704459 7 1 0 -1.812750 -0.390239 1.454269 8 1 0 -1.702227 0.475890 -1.453442 9 1 0 -0.537119 1.975814 1.029795 10 1 0 -0.876288 2.683964 -0.652830 11 6 0 2.071390 -0.574658 -0.421846 12 1 0 2.593941 -1.532586 -0.298540 13 1 0 1.313165 -0.562444 -1.222660 14 6 0 2.298191 0.483021 0.345979 15 1 0 1.766261 1.432265 0.200916 16 1 0 3.029537 0.478974 1.164121 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6763420 2.1816612 1.5177214 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8055878551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.001449 0.007975 0.029343 Ang= -3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772895659229E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890524 0.003099890 -0.002458108 2 6 0.000061752 -0.002706325 -0.001707996 3 6 0.004593559 -0.000224121 0.000081994 4 6 -0.000559270 0.002012067 -0.001217469 5 1 -0.001733810 -0.001338513 0.003439060 6 1 0.000712988 0.000006668 -0.000353628 7 1 -0.000122597 -0.000134723 -0.000092625 8 1 -0.000118634 -0.000290005 -0.000204546 9 1 -0.003342882 -0.001457202 0.001421382 10 1 -0.000064676 0.000203889 -0.000168394 11 6 -0.001548921 -0.000939063 -0.000543467 12 1 0.000484979 -0.000477983 0.000010580 13 1 0.001961582 0.001602974 0.000546470 14 6 -0.000129115 0.001668980 0.002559067 15 1 0.000240157 -0.000910262 -0.001459920 16 1 0.000455413 -0.000116271 0.000147598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593559 RMS 0.001513077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003689031 RMS 0.000789343 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01412 -0.00236 0.00229 0.01078 0.01481 Eigenvalues --- 0.01589 0.01735 0.01775 0.01919 0.02096 Eigenvalues --- 0.02183 0.02334 0.02472 0.02876 0.03405 Eigenvalues --- 0.03810 0.04143 0.04802 0.05305 0.06002 Eigenvalues --- 0.06561 0.06948 0.07124 0.07886 0.09401 Eigenvalues --- 0.11162 0.12089 0.12354 0.21696 0.24485 Eigenvalues --- 0.25426 0.31305 0.34721 0.35485 0.36339 Eigenvalues --- 0.36624 0.36675 0.37037 0.45186 0.69290 Eigenvalues --- 0.75244 0.82561 Eigenvectors required to have negative eigenvalues: R12 R11 R14 D33 D41 1 0.50172 0.28485 0.21970 0.21345 -0.21295 D40 A25 A2 R13 D27 1 -0.20261 0.20067 -0.17049 0.16681 0.16029 RFO step: Lambda0=4.012059232D-05 Lambda=-2.76562918D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.07204320 RMS(Int)= 0.00238347 Iteration 2 RMS(Cart)= 0.00288652 RMS(Int)= 0.00063599 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00063598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51579 0.00265 0.00000 0.00541 0.00543 2.52122 R2 2.06452 0.00353 0.00000 0.02806 0.02950 2.09403 R3 2.07538 0.00003 0.00000 -0.00229 -0.00229 2.07309 R4 5.52135 0.00108 0.00000 0.18839 0.18649 5.70784 R5 2.74913 -0.00034 0.00000 0.00127 0.00129 2.75042 R6 2.08678 0.00005 0.00000 -0.00065 -0.00065 2.08613 R7 2.52445 -0.00369 0.00000 -0.00567 -0.00568 2.51877 R8 2.08531 0.00007 0.00000 0.00126 0.00126 2.08657 R9 2.08506 -0.00327 0.00000 -0.01666 -0.01670 2.06836 R10 2.07413 -0.00026 0.00000 -0.00019 -0.00019 2.07394 R11 5.12385 -0.00024 0.00000 0.07592 0.07603 5.19988 R12 5.76129 0.00024 0.00000 -0.06860 -0.06835 5.69294 R13 4.50860 0.00006 0.00000 -0.03586 -0.03440 4.47420 R14 6.19156 0.00101 0.00000 0.07837 0.07826 6.26982 R15 2.07517 -0.00049 0.00000 -0.00066 -0.00066 2.07451 R16 2.08415 -0.00202 0.00000 -0.01947 -0.01944 2.06471 R17 2.50678 -0.00030 0.00000 -0.00133 -0.00132 2.50546 R18 2.07445 0.00105 0.00000 0.00713 0.00708 2.08153 R19 2.07374 0.00028 0.00000 0.00117 0.00117 2.07492 A1 2.15295 -0.00033 0.00000 -0.02259 -0.02314 2.12981 A2 2.13153 -0.00037 0.00000 -0.01089 -0.01112 2.12041 A3 1.55821 0.00001 0.00000 0.04262 0.04070 1.59891 A4 1.99856 0.00070 0.00000 0.03301 0.03336 2.03192 A5 2.27120 -0.00010 0.00000 0.01676 0.01722 2.28842 A6 2.15956 0.00020 0.00000 -0.00555 -0.00698 2.15258 A7 2.10918 -0.00001 0.00000 0.00409 0.00481 2.11399 A8 2.01444 -0.00019 0.00000 0.00145 0.00217 2.01661 A9 2.15129 0.00038 0.00000 0.00571 0.00664 2.15794 A10 2.01800 -0.00005 0.00000 -0.00293 -0.00343 2.01457 A11 2.11372 -0.00032 0.00000 -0.00255 -0.00306 2.11066 A12 2.14359 -0.00037 0.00000 -0.01067 -0.01089 2.13271 A13 2.13145 0.00021 0.00000 0.00365 0.00380 2.13525 A14 1.80597 0.00009 0.00000 0.05858 0.05892 1.86489 A15 2.00805 0.00016 0.00000 0.00707 0.00713 2.01518 A16 1.17964 0.00013 0.00000 0.01465 0.01517 1.19482 A17 1.69243 -0.00017 0.00000 -0.07274 -0.07252 1.61991 A18 1.68300 -0.00056 0.00000 0.13178 0.13328 1.81629 A19 1.60143 0.00045 0.00000 -0.00432 -0.00495 1.59648 A20 1.60478 0.00033 0.00000 0.00387 0.00493 1.60971 A21 2.22930 0.00028 0.00000 0.00518 0.00319 2.23248 A22 2.00241 -0.00007 0.00000 -0.00658 -0.00714 1.99527 A23 2.15218 -0.00039 0.00000 -0.01040 -0.01034 2.14184 A24 2.12822 0.00046 0.00000 0.01755 0.01783 2.14605 A25 1.80269 0.00042 0.00000 0.01405 0.01439 1.81708 A26 1.91360 -0.00046 0.00000 -0.04136 -0.04174 1.87186 A27 0.66693 -0.00024 0.00000 0.01681 0.01738 0.68432 A28 2.00733 0.00032 0.00000 0.02086 0.02109 2.02842 A29 2.12955 0.00002 0.00000 0.00308 0.00355 2.13309 A30 2.14426 0.00022 0.00000 0.00485 0.00468 2.14894 A31 2.00937 -0.00023 0.00000 -0.00784 -0.00828 2.00109 A32 2.22383 0.00010 0.00000 -0.01482 -0.01559 2.20824 D1 0.04443 -0.00054 0.00000 -0.01257 -0.01231 0.03212 D2 -3.09496 -0.00032 0.00000 -0.01140 -0.01110 -3.10605 D3 -3.11617 -0.00054 0.00000 -0.04425 -0.04413 3.12289 D4 0.02763 -0.00031 0.00000 -0.04308 -0.04292 -0.01528 D5 0.74325 -0.00014 0.00000 -0.09971 -0.09986 0.64340 D6 -2.39613 0.00008 0.00000 -0.09853 -0.09865 -2.49477 D7 1.23900 0.00001 0.00000 -0.01203 -0.01162 1.22738 D8 -1.88491 0.00002 0.00000 0.01785 0.01909 -1.86582 D9 1.57456 -0.00051 0.00000 0.04243 0.04293 1.61748 D10 -0.75085 0.00013 0.00000 -0.00281 -0.00365 -0.75450 D11 -2.36320 -0.00014 0.00000 0.11653 0.11691 -2.24628 D12 0.75834 0.00032 0.00000 0.12968 0.12973 0.88807 D13 0.77629 -0.00035 0.00000 0.11542 0.11577 0.89206 D14 -2.38535 0.00011 0.00000 0.12857 0.12859 -2.25677 D15 0.01213 0.00031 0.00000 0.00144 0.00150 0.01362 D16 3.13880 0.00045 0.00000 0.00631 0.00588 -3.13850 D17 1.26565 0.00050 0.00000 0.05360 0.05298 1.31863 D18 -3.10835 -0.00018 0.00000 -0.01241 -0.01200 -3.12035 D19 0.01833 -0.00004 0.00000 -0.00755 -0.00762 0.01071 D20 -1.85482 0.00001 0.00000 0.03975 0.03948 -1.81535 D21 1.33679 0.00026 0.00000 0.08571 0.08489 1.42169 D22 -1.79085 0.00013 0.00000 0.08118 0.08081 -1.71004 D23 -0.26797 -0.00008 0.00000 -0.00107 -0.00115 -0.26912 D24 -0.42347 0.00031 0.00000 0.01265 0.01077 -0.41270 D25 1.67560 -0.00012 0.00000 -0.01813 -0.01804 1.65756 D26 -2.61319 0.00011 0.00000 0.01766 0.01768 -2.59551 D27 1.82330 -0.00031 0.00000 0.02923 0.02949 1.85279 D28 -0.55284 -0.00034 0.00000 0.03623 0.03686 -0.51598 D29 -0.68732 -0.00021 0.00000 -0.05245 -0.05260 -0.73992 D30 1.35768 0.00045 0.00000 -0.00016 -0.00032 1.35735 D31 3.09414 -0.00038 0.00000 -0.03385 -0.03372 3.06042 D32 1.42960 0.00049 0.00000 0.01845 0.01851 1.44811 D33 -1.68338 0.00051 0.00000 -0.00301 -0.00316 -1.68654 D34 -0.27505 0.00016 0.00000 0.00956 0.00884 -0.26621 D35 -0.98135 0.00070 0.00000 0.01261 0.01281 -0.96854 D36 2.16665 0.00036 0.00000 -0.00592 -0.00639 2.16026 D37 -2.44004 -0.00027 0.00000 0.01003 0.00991 -2.43013 D38 3.13684 0.00027 0.00000 0.01308 0.01388 -3.13247 D39 0.00166 -0.00008 0.00000 -0.00545 -0.00532 -0.00366 D40 0.67045 -0.00029 0.00000 0.03347 0.03349 0.70394 D41 -0.03586 0.00025 0.00000 0.03652 0.03746 0.00160 D42 3.11215 -0.00010 0.00000 0.01799 0.01826 3.13041 D43 -0.52421 0.00079 0.00000 0.01969 0.01946 -0.50474 D44 0.89268 -0.00027 0.00000 -0.04578 -0.04634 0.84634 D45 -2.25486 0.00005 0.00000 -0.02855 -0.02860 -2.28347 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.386613 0.001800 NO RMS Displacement 0.072078 0.001200 NO Predicted change in Energy=-8.140733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191361 1.481316 0.009086 2 6 0 -0.730477 0.414844 -0.646846 3 6 0 -0.406667 -0.846076 0.003989 4 6 0 0.754924 -1.480767 -0.152320 5 1 0 -1.329392 1.480635 1.108566 6 1 0 -1.409465 2.423012 -0.509678 7 1 0 -0.567270 0.442845 -1.738286 8 1 0 -1.194703 -1.257676 0.658790 9 1 0 1.557504 -1.081862 -0.780596 10 1 0 0.975573 -2.432855 0.346994 11 6 0 1.478864 1.465791 2.199015 12 1 0 1.413259 2.519376 2.500314 13 1 0 0.572041 0.886399 2.388093 14 6 0 2.565118 0.945145 1.645114 15 1 0 2.618986 -0.111356 1.338185 16 1 0 3.474233 1.527285 1.444554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334175 0.000000 3 C 2.456119 1.455458 0.000000 4 C 3.547959 2.458519 1.332876 0.000000 5 H 1.108111 2.139178 2.735891 3.834594 0.000000 6 H 1.097032 2.124283 3.457802 4.477921 1.874354 7 H 2.126316 1.103931 2.173162 2.822015 3.124486 8 H 2.814996 2.171984 1.104165 2.123373 2.778271 9 H 3.840538 2.737311 2.128176 1.094528 4.297615 10 H 4.486704 3.465215 2.132160 1.097484 4.605243 11 C 3.453423 3.752945 3.703794 3.838629 3.012573 12 H 3.750710 4.350778 4.568373 4.844689 3.246240 13 H 3.020460 3.336130 3.105364 3.477157 2.367646 14 C 4.132215 4.049104 3.838394 3.520315 3.967599 15 H 4.338416 3.928885 3.387398 2.751658 4.263432 16 H 4.881644 4.826081 4.771735 4.358099 4.815587 6 7 8 9 10 6 H 0.000000 7 H 2.477869 0.000000 8 H 3.867674 3.005231 0.000000 9 H 4.600048 2.785061 3.110850 0.000000 10 H 5.477384 3.872778 2.487642 1.853452 0.000000 11 C 4.073787 4.553616 4.115523 3.921072 4.345426 12 H 4.127604 5.118614 4.945584 4.873817 5.417836 13 H 3.832052 4.303693 3.272450 3.858209 3.917444 14 C 4.756526 4.638055 4.467831 3.317847 3.952550 15 H 5.105491 4.463635 4.039784 2.560832 3.012080 16 H 5.335903 5.257398 5.492941 3.928459 4.809434 11 12 13 14 15 11 C 0.000000 12 H 1.097782 0.000000 13 H 1.092600 1.840341 0.000000 14 C 1.325831 2.129871 2.127869 0.000000 15 H 2.127980 3.118505 2.507550 1.101499 0.000000 16 H 2.134125 2.519224 3.118288 1.097999 1.851461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137727 -1.724093 0.054824 2 6 0 -1.553717 -0.505156 0.402913 3 6 0 -1.356165 0.674498 -0.426394 4 6 0 -0.818065 1.809265 0.020047 5 1 0 -0.582959 -1.909232 -0.886381 6 1 0 -1.287483 -2.589964 0.711572 7 1 0 -2.076122 -0.332191 1.359908 8 1 0 -1.678760 0.574402 -1.477628 9 1 0 -0.473358 1.924617 1.052453 10 1 0 -0.681565 2.687464 -0.623852 11 6 0 2.107088 -0.638432 -0.412771 12 1 0 2.595128 -1.614556 -0.293926 13 1 0 1.363606 -0.601469 -1.212547 14 6 0 2.391840 0.403488 0.356090 15 1 0 1.890911 1.376994 0.235018 16 1 0 3.131074 0.366503 1.167119 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7476891 2.0534532 1.4616225 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1466959095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.002355 0.005705 0.021194 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772387778638E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002312632 -0.001950982 0.004113257 2 6 -0.000808465 0.000225503 0.001138350 3 6 -0.000812743 -0.000243681 0.000426838 4 6 -0.001621331 -0.000311507 0.000371539 5 1 -0.000838605 0.001093267 -0.007114360 6 1 -0.001442467 0.000282099 0.001572961 7 1 0.000177815 -0.000027374 0.000146929 8 1 -0.000101828 0.000166274 0.000058935 9 1 0.002192669 -0.000087287 -0.001674835 10 1 -0.000036461 0.000195182 0.000004008 11 6 0.003936158 0.003218713 0.000332491 12 1 0.000335326 0.000656599 0.000216090 13 1 -0.003217335 -0.002711667 0.000450671 14 6 0.000201054 -0.001750729 -0.000626569 15 1 -0.000078519 0.001160932 0.000104616 16 1 -0.000197898 0.000084659 0.000479078 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114360 RMS 0.001746083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005898982 RMS 0.000891881 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01421 -0.00082 0.00228 0.01141 0.01479 Eigenvalues --- 0.01618 0.01768 0.01801 0.01935 0.02101 Eigenvalues --- 0.02216 0.02355 0.02468 0.02881 0.03472 Eigenvalues --- 0.03902 0.04296 0.04920 0.05403 0.06044 Eigenvalues --- 0.06614 0.06965 0.07185 0.07937 0.09596 Eigenvalues --- 0.11259 0.12094 0.12376 0.21790 0.24922 Eigenvalues --- 0.25375 0.31418 0.34722 0.35496 0.36344 Eigenvalues --- 0.36621 0.36687 0.37039 0.45250 0.69563 Eigenvalues --- 0.75422 0.82597 Eigenvectors required to have negative eigenvalues: R12 R11 R14 D33 D41 1 0.50893 0.34502 0.24137 0.20827 -0.19872 D40 R13 A25 A2 D36 1 -0.19833 0.19685 0.18156 -0.16518 0.14612 RFO step: Lambda0=6.248417106D-05 Lambda=-1.15767125D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.07831730 RMS(Int)= 0.00404389 Iteration 2 RMS(Cart)= 0.00424224 RMS(Int)= 0.00185508 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00185503 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00185503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52122 -0.00114 0.00000 -0.00446 -0.00451 2.51672 R2 2.09403 -0.00590 0.00000 -0.02799 -0.02357 2.07045 R3 2.07309 -0.00021 0.00000 0.00030 0.00030 2.07339 R4 5.70784 -0.00137 0.00000 0.15123 0.14486 5.85270 R5 2.75042 -0.00037 0.00000 0.00313 0.00316 2.75358 R6 2.08613 -0.00012 0.00000 -0.00044 -0.00044 2.08569 R7 2.51877 0.00055 0.00000 0.00336 0.00322 2.52199 R8 2.08657 0.00005 0.00000 -0.00006 -0.00006 2.08651 R9 2.06836 0.00219 0.00000 0.00631 0.00662 2.07498 R10 2.07394 -0.00017 0.00000 -0.00006 -0.00006 2.07389 R11 5.19988 0.00049 0.00000 0.01737 0.01742 5.21730 R12 5.69294 0.00147 0.00000 -0.08926 -0.08809 5.60485 R13 4.47420 0.00081 0.00000 -0.04815 -0.04330 4.43090 R14 6.26982 0.00035 0.00000 0.07466 0.07442 6.34425 R15 2.07451 0.00067 0.00000 0.00064 0.00064 2.07515 R16 2.06471 0.00389 0.00000 0.01617 0.01648 2.08119 R17 2.50546 0.00045 0.00000 -0.00251 -0.00236 2.50310 R18 2.08153 -0.00076 0.00000 -0.00028 -0.00022 2.08131 R19 2.07492 -0.00021 0.00000 0.00010 0.00010 2.07501 A1 2.12981 0.00024 0.00000 -0.00156 -0.00527 2.12454 A2 2.12041 0.00121 0.00000 0.03479 0.03162 2.15203 A3 1.59891 -0.00001 0.00000 0.03377 0.03140 1.63032 A4 2.03192 -0.00143 0.00000 -0.03221 -0.02560 2.00632 A5 2.28842 -0.00007 0.00000 0.05540 0.04694 2.33536 A6 2.15258 0.00016 0.00000 -0.00384 -0.00645 2.14613 A7 2.11399 0.00001 0.00000 0.00474 0.00603 2.12002 A8 2.01661 -0.00017 0.00000 -0.00091 0.00038 2.01699 A9 2.15794 -0.00035 0.00000 0.00636 0.00680 2.16474 A10 2.01457 -0.00001 0.00000 -0.00676 -0.00699 2.00757 A11 2.11066 0.00036 0.00000 0.00037 0.00013 2.11079 A12 2.13271 0.00074 0.00000 0.01080 0.00951 2.14222 A13 2.13525 -0.00039 0.00000 -0.00388 -0.00342 2.13183 A14 1.86489 -0.00009 0.00000 0.05086 0.04950 1.91439 A15 2.01518 -0.00035 0.00000 -0.00698 -0.00617 2.00901 A16 1.19482 0.00002 0.00000 0.03600 0.03615 1.23096 A17 1.61991 0.00004 0.00000 -0.09034 -0.08992 1.52999 A18 1.81629 0.00104 0.00000 0.16316 0.16625 1.98254 A19 1.59648 -0.00044 0.00000 -0.03279 -0.03294 1.56354 A20 1.60971 0.00061 0.00000 -0.00061 0.00123 1.61094 A21 2.23248 -0.00107 0.00000 -0.01655 -0.02004 2.21244 A22 1.99527 0.00067 0.00000 0.00808 0.00794 2.00321 A23 2.14184 0.00021 0.00000 0.00484 0.00515 2.14699 A24 2.14605 -0.00088 0.00000 -0.01290 -0.01307 2.13298 A25 1.81708 -0.00037 0.00000 0.02105 0.01972 1.83680 A26 1.87186 0.00047 0.00000 -0.01707 -0.01801 1.85385 A27 0.68432 -0.00012 0.00000 0.01089 0.01131 0.69563 A28 2.02842 -0.00006 0.00000 0.01536 0.01557 2.04399 A29 2.13309 0.00019 0.00000 0.01008 0.01007 2.14317 A30 2.14894 -0.00039 0.00000 -0.00987 -0.00956 2.13938 A31 2.00109 0.00021 0.00000 -0.00029 -0.00064 2.00045 A32 2.20824 0.00025 0.00000 -0.00567 -0.00648 2.20176 D1 0.03212 0.00012 0.00000 -0.00578 -0.00542 0.02670 D2 -3.10605 0.00017 0.00000 -0.00012 0.00062 -3.10544 D3 3.12289 0.00044 0.00000 0.01810 0.01809 3.14098 D4 -0.01528 0.00049 0.00000 0.02377 0.02413 0.00885 D5 0.64340 -0.00045 0.00000 -0.12535 -0.12607 0.51732 D6 -2.49477 -0.00040 0.00000 -0.11968 -0.12004 -2.61481 D7 1.22738 0.00013 0.00000 -0.03883 -0.04143 1.18595 D8 -1.86582 -0.00025 0.00000 -0.06338 -0.06465 -1.93047 D9 1.61748 0.00075 0.00000 0.07401 0.07715 1.69463 D10 -0.75450 -0.00113 0.00000 -0.07810 -0.08186 -0.83636 D11 -2.24628 0.00003 0.00000 0.12272 0.12384 -2.12245 D12 0.88807 -0.00002 0.00000 0.11676 0.11709 1.00516 D13 0.89206 -0.00001 0.00000 0.11735 0.11814 1.01020 D14 -2.25677 -0.00006 0.00000 0.11140 0.11139 -2.14537 D15 0.01362 -0.00001 0.00000 0.00121 0.00047 0.01409 D16 -3.13850 -0.00013 0.00000 -0.00529 -0.00648 3.13820 D17 1.31863 0.00007 0.00000 0.07459 0.07424 1.39287 D18 -3.12035 0.00004 0.00000 0.00750 0.00762 -3.11273 D19 0.01071 -0.00008 0.00000 0.00100 0.00068 0.01138 D20 -1.81535 0.00012 0.00000 0.08089 0.08139 -1.73395 D21 1.42169 -0.00015 0.00000 0.08204 0.08056 1.50224 D22 -1.71004 -0.00004 0.00000 0.08812 0.08704 -1.62300 D23 -0.26912 0.00018 0.00000 0.00212 0.00179 -0.26732 D24 -0.41270 -0.00040 0.00000 -0.01349 -0.01565 -0.42835 D25 1.65756 0.00042 0.00000 -0.01159 -0.01131 1.64624 D26 -2.59551 0.00003 0.00000 0.01338 0.01286 -2.58265 D27 1.85279 0.00033 0.00000 0.07137 0.07272 1.92551 D28 -0.51598 0.00021 0.00000 0.07883 0.08026 -0.43572 D29 -0.73992 0.00005 0.00000 -0.04900 -0.04873 -0.78866 D30 1.35735 -0.00018 0.00000 -0.01539 -0.01453 1.34283 D31 3.06042 0.00019 0.00000 -0.03022 -0.02959 3.03084 D32 1.44811 -0.00005 0.00000 0.00587 0.00535 1.45346 D33 -1.68654 -0.00013 0.00000 0.00255 0.00184 -1.68470 D34 -0.26621 0.00011 0.00000 -0.00091 -0.00116 -0.26737 D35 -0.96854 0.00002 0.00000 -0.00106 -0.00070 -0.96924 D36 2.16026 0.00015 0.00000 -0.00982 -0.01016 2.15010 D37 -2.43013 0.00009 0.00000 0.01508 0.01537 -2.41476 D38 -3.13247 0.00000 0.00000 0.01494 0.01584 -3.11663 D39 -0.00366 0.00014 0.00000 0.00617 0.00638 0.00272 D40 0.70394 0.00018 0.00000 0.01868 0.01918 0.72312 D41 0.00160 0.00009 0.00000 0.01854 0.01964 0.02125 D42 3.13041 0.00023 0.00000 0.00977 0.01019 3.14059 D43 -0.50474 -0.00062 0.00000 0.00386 0.00433 -0.50042 D44 0.84634 -0.00013 0.00000 -0.03143 -0.03212 0.81422 D45 -2.28347 -0.00026 0.00000 -0.02328 -0.02328 -2.30675 Item Value Threshold Converged? Maximum Force 0.005899 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.412136 0.001800 NO RMS Displacement 0.077816 0.001200 NO Predicted change in Energy=-5.131629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192682 1.485050 -0.053448 2 6 0 -0.820413 0.381007 -0.698559 3 6 0 -0.424167 -0.842284 -0.013151 4 6 0 0.764172 -1.430941 -0.162953 5 1 0 -1.197054 1.539188 1.040841 6 1 0 -1.491527 2.409192 -0.563822 7 1 0 -0.785363 0.341993 -1.801011 8 1 0 -1.183192 -1.261510 0.670398 9 1 0 1.549943 -1.025377 -0.813919 10 1 0 1.031428 -2.351315 0.371733 11 6 0 1.512502 1.455662 2.244266 12 1 0 1.453155 2.505916 2.559406 13 1 0 0.591334 0.873354 2.403227 14 6 0 2.601187 0.922934 1.709959 15 1 0 2.649418 -0.124875 1.374086 16 1 0 3.522429 1.498061 1.547921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331790 0.000000 3 C 2.451270 1.457133 0.000000 4 C 3.513442 2.465956 1.334581 0.000000 5 H 1.095636 2.123382 2.716553 3.757285 0.000000 6 H 1.097191 2.140580 3.466207 4.471632 1.848937 7 H 2.127550 1.103699 2.174722 2.868377 3.111091 8 H 2.840358 2.168759 1.104133 2.124949 2.825124 9 H 3.795069 2.758588 2.138191 1.098033 4.190837 10 H 4.454789 3.469932 2.131682 1.097453 4.533194 11 C 3.549419 3.906097 3.758613 3.832385 2.965957 12 H 3.856115 4.505406 4.620912 4.835780 3.203781 13 H 3.097118 3.443329 3.132657 3.453248 2.344731 14 C 4.221258 4.219241 3.903571 3.524649 3.905653 15 H 4.403571 4.073266 3.447611 2.760878 4.204224 16 H 4.979640 5.015451 4.846625 4.371970 4.746824 6 7 8 9 10 6 H 0.000000 7 H 2.510502 0.000000 8 H 3.884897 2.972768 0.000000 9 H 4.594491 2.880573 3.119132 0.000000 10 H 5.468363 3.908383 2.486246 1.852766 0.000000 11 C 4.221228 4.783797 4.138460 3.938204 4.269764 12 H 4.293607 5.357869 4.971134 4.884539 5.343824 13 H 3.937066 4.455700 3.272504 3.856700 3.836553 14 C 4.912164 4.912548 4.491549 3.357230 3.869845 15 H 5.227275 4.700736 4.059065 2.609045 2.929101 16 H 5.516282 5.577536 5.525228 3.979538 4.733518 11 12 13 14 15 11 C 0.000000 12 H 1.098120 0.000000 13 H 1.101318 1.852670 0.000000 14 C 1.324582 2.131987 2.126637 0.000000 15 H 2.132578 3.123634 2.508247 1.101382 0.000000 16 H 2.127557 2.514114 3.116588 1.098050 1.851024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235410 -1.675968 0.077428 2 6 0 -1.681624 -0.452413 0.355767 3 6 0 -1.339296 0.717145 -0.443095 4 6 0 -0.729805 1.800725 0.042168 5 1 0 -0.559187 -1.865172 -0.763608 6 1 0 -1.489157 -2.560233 0.675355 7 1 0 -2.335665 -0.261318 1.224022 8 1 0 -1.609695 0.648503 -1.511403 9 1 0 -0.424019 1.889530 1.093018 10 1 0 -0.483485 2.664027 -0.589052 11 6 0 2.142793 -0.697206 -0.400209 12 1 0 2.603628 -1.687258 -0.284902 13 1 0 1.386203 -0.630353 -1.197708 14 6 0 2.462458 0.340408 0.358533 15 1 0 1.981591 1.325839 0.254920 16 1 0 3.215093 0.280291 1.155803 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8366081 1.9515174 1.4150793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6478565836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.000960 0.005899 0.018261 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.771832011735E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022097 0.000733729 -0.000289822 2 6 0.001562298 -0.001270199 -0.000981705 3 6 0.002433733 -0.000772403 -0.000241890 4 6 -0.002639756 0.001896530 -0.000161930 5 1 -0.001122498 0.000809570 0.002516567 6 1 0.000017624 -0.000924599 -0.001024750 7 1 -0.000223983 -0.000165186 0.000116329 8 1 -0.000120530 -0.000313848 -0.000133637 9 1 -0.000386296 -0.000469110 -0.000437169 10 1 -0.000189543 -0.000060349 -0.000096753 11 6 -0.002473281 -0.000753531 0.001756198 12 1 0.000191932 -0.000307820 0.000312777 13 1 0.000880740 0.001315109 -0.000322889 14 6 0.002112431 -0.000673926 -0.001979781 15 1 -0.000483726 0.001140943 0.000881918 16 1 0.000418757 -0.000184911 0.000086536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639756 RMS 0.001097061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336854 RMS 0.000627729 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01289 -0.00042 0.00111 0.01152 0.01475 Eigenvalues --- 0.01629 0.01765 0.01843 0.01970 0.02104 Eigenvalues --- 0.02252 0.02397 0.02470 0.02899 0.03530 Eigenvalues --- 0.03981 0.04559 0.04989 0.05526 0.06066 Eigenvalues --- 0.06656 0.06990 0.07247 0.07997 0.09727 Eigenvalues --- 0.11360 0.12098 0.12397 0.21908 0.25137 Eigenvalues --- 0.25503 0.31374 0.34721 0.35506 0.36351 Eigenvalues --- 0.36621 0.36692 0.37028 0.45296 0.69823 Eigenvalues --- 0.75644 0.82652 Eigenvectors required to have negative eigenvalues: R12 D27 R14 D41 A25 1 -0.41070 -0.23398 -0.22697 0.22631 -0.21923 D31 D33 D40 A2 D25 1 0.20939 -0.20468 0.20035 0.16694 0.16378 RFO step: Lambda0=2.466594926D-04 Lambda=-5.86741478D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.07771910 RMS(Int)= 0.00415168 Iteration 2 RMS(Cart)= 0.00428507 RMS(Int)= 0.00184226 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00184219 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00184219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51672 0.00140 0.00000 0.00124 0.00082 2.51754 R2 2.07045 0.00241 0.00000 -0.00539 -0.00216 2.06829 R3 2.07339 -0.00031 0.00000 0.00011 0.00011 2.07350 R4 5.85270 0.00018 0.00000 -0.08996 -0.09589 5.75682 R5 2.75358 -0.00095 0.00000 0.00114 0.00153 2.75511 R6 2.08569 -0.00012 0.00000 0.00002 0.00002 2.08571 R7 2.52199 -0.00334 0.00000 0.00190 0.00174 2.52373 R8 2.08651 0.00012 0.00000 -0.00014 -0.00014 2.08637 R9 2.07498 -0.00022 0.00000 0.00084 0.00164 2.07662 R10 2.07389 -0.00004 0.00000 0.00004 0.00004 2.07393 R11 5.21730 0.00058 0.00000 0.06148 0.06123 5.27853 R12 5.60485 0.00012 0.00000 0.12453 0.12520 5.73004 R13 4.43090 -0.00003 0.00000 0.08281 0.08708 4.51798 R14 6.34425 0.00032 0.00000 -0.04437 -0.04401 6.30023 R15 2.07515 -0.00022 0.00000 0.00005 0.00005 2.07520 R16 2.08119 -0.00133 0.00000 0.00109 0.00180 2.08299 R17 2.50310 0.00213 0.00000 -0.00157 -0.00115 2.50195 R18 2.08131 -0.00095 0.00000 -0.00180 -0.00200 2.07931 R19 2.07501 0.00024 0.00000 -0.00014 -0.00014 2.07487 A1 2.12454 0.00053 0.00000 0.00678 0.00142 2.12596 A2 2.15203 -0.00113 0.00000 0.00427 0.00321 2.15524 A3 1.63032 0.00007 0.00000 -0.00951 -0.01121 1.61911 A4 2.00632 0.00061 0.00000 -0.01082 -0.00447 2.00185 A5 2.33536 0.00065 0.00000 -0.06526 -0.06964 2.26572 A6 2.14613 0.00032 0.00000 0.00539 0.00213 2.14826 A7 2.12002 -0.00006 0.00000 -0.00402 -0.00242 2.11760 A8 2.01699 -0.00026 0.00000 -0.00141 0.00023 2.01723 A9 2.16474 -0.00030 0.00000 0.00157 0.00169 2.16643 A10 2.00757 0.00028 0.00000 0.00059 0.00054 2.00811 A11 2.11079 0.00002 0.00000 -0.00216 -0.00224 2.10854 A12 2.14222 0.00033 0.00000 0.00559 0.00288 2.14510 A13 2.13183 -0.00033 0.00000 -0.00194 -0.00133 2.13050 A14 1.91439 0.00018 0.00000 -0.03784 -0.03914 1.87525 A15 2.00901 0.00000 0.00000 -0.00362 -0.00153 2.00748 A16 1.23096 0.00003 0.00000 -0.06814 -0.06719 1.16378 A17 1.52999 0.00014 0.00000 0.10461 0.10431 1.63430 A18 1.98254 -0.00109 0.00000 -0.15721 -0.15527 1.82727 A19 1.56354 0.00007 0.00000 0.05891 0.05841 1.62195 A20 1.61094 0.00032 0.00000 0.00543 0.00767 1.61861 A21 2.21244 -0.00016 0.00000 0.00619 0.00192 2.21436 A22 2.00321 0.00000 0.00000 0.00199 0.00255 2.00576 A23 2.14699 -0.00021 0.00000 -0.00099 -0.00043 2.14656 A24 2.13298 0.00021 0.00000 -0.00101 -0.00215 2.13083 A25 1.83680 0.00028 0.00000 -0.02742 -0.02844 1.80837 A26 1.85385 -0.00002 0.00000 0.02407 0.02262 1.87647 A27 0.69563 -0.00015 0.00000 -0.02498 -0.02462 0.67100 A28 2.04399 -0.00011 0.00000 -0.00926 -0.00883 2.03516 A29 2.14317 -0.00028 0.00000 -0.00518 -0.00511 2.13806 A30 2.13938 0.00033 0.00000 0.00150 0.00202 2.14139 A31 2.00045 -0.00005 0.00000 0.00375 0.00315 2.00359 A32 2.20176 0.00042 0.00000 0.01248 0.01174 2.21350 D1 0.02670 -0.00027 0.00000 -0.00889 -0.00861 0.01809 D2 -3.10544 -0.00051 0.00000 -0.00351 -0.00238 -3.10781 D3 3.14098 0.00014 0.00000 0.00204 0.00057 3.14156 D4 0.00885 -0.00010 0.00000 0.00743 0.00681 0.01566 D5 0.51732 0.00033 0.00000 0.12424 0.12508 0.64240 D6 -2.61481 0.00009 0.00000 0.12963 0.13131 -2.48350 D7 1.18595 -0.00024 0.00000 0.08117 0.07752 1.26347 D8 -1.93047 -0.00059 0.00000 0.07090 0.06899 -1.86148 D9 1.69463 -0.00062 0.00000 -0.06165 -0.05962 1.63501 D10 -0.83636 0.00056 0.00000 0.04266 0.03810 -0.79825 D11 -2.12245 -0.00039 0.00000 -0.08947 -0.08701 -2.20946 D12 1.00516 -0.00014 0.00000 -0.08967 -0.08824 0.91692 D13 1.01020 -0.00016 0.00000 -0.09458 -0.09293 0.91728 D14 -2.14537 0.00009 0.00000 -0.09479 -0.09416 -2.23953 D15 0.01409 -0.00014 0.00000 -0.00246 -0.00266 0.01143 D16 3.13820 0.00023 0.00000 -0.00024 -0.00141 3.13679 D17 1.39287 0.00009 0.00000 -0.10591 -0.10584 1.28703 D18 -3.11273 -0.00040 0.00000 -0.00227 -0.00138 -3.11411 D19 0.01138 -0.00003 0.00000 -0.00005 -0.00014 0.01124 D20 -1.73395 -0.00018 0.00000 -0.10572 -0.10457 -1.83852 D21 1.50224 0.00038 0.00000 -0.08511 -0.08707 1.41517 D22 -1.62300 0.00004 0.00000 -0.08719 -0.08824 -1.71124 D23 -0.26732 0.00022 0.00000 0.00186 0.00160 -0.26572 D24 -0.42835 -0.00038 0.00000 0.04522 0.04323 -0.38512 D25 1.64624 -0.00006 0.00000 0.04453 0.04538 1.69162 D26 -2.58265 -0.00012 0.00000 0.01237 0.01091 -2.57174 D27 1.92551 0.00051 0.00000 -0.09656 -0.09403 1.83148 D28 -0.43572 0.00059 0.00000 -0.10609 -0.10351 -0.53923 D29 -0.78866 0.00015 0.00000 0.07822 0.07915 -0.70951 D30 1.34283 -0.00020 0.00000 0.05041 0.05214 1.39497 D31 3.03084 -0.00022 0.00000 0.05769 0.05873 3.08956 D32 1.45346 0.00076 0.00000 -0.00746 -0.00806 1.44540 D33 -1.68470 0.00103 0.00000 -0.00245 -0.00314 -1.68784 D34 -0.26737 0.00016 0.00000 -0.00129 -0.00139 -0.26877 D35 -0.96924 0.00027 0.00000 0.01207 0.01283 -0.95642 D36 2.15010 0.00033 0.00000 0.01621 0.01610 2.16621 D37 -2.41476 0.00006 0.00000 -0.01742 -0.01694 -2.43170 D38 -3.11663 0.00017 0.00000 -0.00406 -0.00272 -3.11935 D39 0.00272 0.00023 0.00000 0.00008 0.00056 0.00327 D40 0.72312 -0.00024 0.00000 -0.02284 -0.02226 0.70085 D41 0.02125 -0.00012 0.00000 -0.00948 -0.00804 0.01320 D42 3.14059 -0.00007 0.00000 -0.00534 -0.00477 3.13583 D43 -0.50042 -0.00002 0.00000 -0.00539 -0.00395 -0.50437 D44 0.81422 0.00017 0.00000 0.02178 0.02152 0.83574 D45 -2.30675 0.00012 0.00000 0.01796 0.01848 -2.28827 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.386848 0.001800 NO RMS Displacement 0.078442 0.001200 NO Predicted change in Energy=-1.610917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183820 1.474598 0.003983 2 6 0 -0.742784 0.410116 -0.664740 3 6 0 -0.425138 -0.858814 -0.020916 4 6 0 0.741591 -1.494965 -0.153663 5 1 0 -1.317706 1.458776 1.090140 6 1 0 -1.424784 2.432545 -0.473750 7 1 0 -0.580652 0.444561 -1.755934 8 1 0 -1.225547 -1.272734 0.617019 9 1 0 1.570324 -1.101984 -0.758929 10 1 0 0.946374 -2.447908 0.350734 11 6 0 1.498901 1.484221 2.212801 12 1 0 1.428042 2.539456 2.508421 13 1 0 0.593824 0.885725 2.406820 14 6 0 2.580888 0.962733 1.655788 15 1 0 2.635931 -0.091044 1.343967 16 1 0 3.485723 1.550775 1.453233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332225 0.000000 3 C 2.453778 1.457941 0.000000 4 C 3.542649 2.468583 1.335502 0.000000 5 H 1.094492 2.123635 2.720725 3.809506 0.000000 6 H 1.097249 2.142853 3.469495 4.496773 1.845384 7 H 2.126522 1.103711 2.175606 2.842069 3.109987 8 H 2.815207 2.169782 1.104059 2.124375 2.773713 9 H 3.847872 2.765102 2.141416 1.098899 4.279868 10 H 4.477054 3.471706 2.131757 1.097476 4.575474 11 C 3.475048 3.802512 3.765797 3.879332 3.032209 12 H 3.771995 4.394943 4.623857 4.882054 3.273915 13 H 3.046377 3.383372 3.158417 3.499370 2.390812 14 C 4.142885 4.091092 3.894298 3.563342 3.970523 15 H 4.340195 3.962548 3.438389 2.793280 4.254130 16 H 4.889863 4.864893 4.824320 4.403283 4.818011 6 7 8 9 10 6 H 0.000000 7 H 2.511700 0.000000 8 H 3.867631 2.999317 0.000000 9 H 4.641648 2.830640 3.120783 0.000000 10 H 5.488259 3.890531 2.483784 1.852613 0.000000 11 C 4.082254 4.599597 4.191652 3.940144 4.385684 12 H 4.128363 5.158309 5.015150 4.894477 5.455402 13 H 3.842540 4.347705 3.342521 3.863484 3.932543 14 C 4.768720 4.680137 4.534899 3.333940 4.000910 15 H 5.114881 4.499185 4.103153 2.565090 3.065277 16 H 5.348257 5.296967 5.555855 3.949625 4.863462 11 12 13 14 15 11 C 0.000000 12 H 1.098149 0.000000 13 H 1.102273 1.855011 0.000000 14 C 1.323975 2.131218 2.125654 0.000000 15 H 2.128185 3.120013 2.500787 1.100322 0.000000 16 H 2.128106 2.514948 3.116842 1.097974 1.851933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112871 -1.729648 0.052696 2 6 0 -1.565550 -0.528209 0.408293 3 6 0 -1.396715 0.662063 -0.416534 4 6 0 -0.855567 1.803464 0.016974 5 1 0 -0.567809 -1.886935 -0.883295 6 1 0 -1.236220 -2.629592 0.668198 7 1 0 -2.086682 -0.372452 1.368678 8 1 0 -1.739836 0.559733 -1.460921 9 1 0 -0.479842 1.934794 1.041261 10 1 0 -0.740718 2.678541 -0.635331 11 6 0 2.145445 -0.616346 -0.416232 12 1 0 2.640001 -1.589912 -0.299979 13 1 0 1.397478 -0.568902 -1.224502 14 6 0 2.412657 0.424813 0.356746 15 1 0 1.897527 1.390816 0.246346 16 1 0 3.151700 0.387084 1.167881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7494926 2.0075057 1.4378659 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8194810275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.000386 -0.006715 -0.024723 Ang= -2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.771467803268E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578744 0.000064707 -0.000592270 2 6 0.002366422 -0.001895984 -0.000706607 3 6 0.002815492 -0.000076530 -0.000583947 4 6 -0.003055535 0.002776083 -0.000508101 5 1 -0.001249846 0.000438809 0.003212357 6 1 0.000470120 -0.000985237 -0.001425778 7 1 -0.000231973 -0.000205885 0.000063213 8 1 -0.000125073 -0.000259815 -0.000062067 9 1 -0.001039572 -0.000404148 -0.000133373 10 1 -0.000218639 -0.000039130 -0.000095254 11 6 -0.003488192 -0.000385514 0.002075832 12 1 0.000029262 -0.000393333 0.000398477 13 1 0.001279619 0.001883993 -0.000229618 14 6 0.002589035 -0.000795246 -0.001887549 15 1 0.000034801 0.000516773 0.000372854 16 1 0.000402823 -0.000239542 0.000101831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488192 RMS 0.001342258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004401306 RMS 0.000833728 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01499 -0.00106 0.00018 0.01078 0.01447 Eigenvalues --- 0.01617 0.01769 0.01813 0.01950 0.02081 Eigenvalues --- 0.02239 0.02407 0.02454 0.02882 0.03506 Eigenvalues --- 0.03785 0.04853 0.04940 0.05462 0.06199 Eigenvalues --- 0.06591 0.06990 0.07177 0.07972 0.09841 Eigenvalues --- 0.11306 0.12108 0.12377 0.21669 0.25092 Eigenvalues --- 0.26348 0.31496 0.34750 0.35500 0.36355 Eigenvalues --- 0.36620 0.36696 0.37052 0.45357 0.69707 Eigenvalues --- 0.75562 0.82629 Eigenvectors required to have negative eigenvalues: R12 R11 R14 R13 R4 1 -0.46480 -0.44260 -0.28962 -0.22150 -0.20466 D33 D40 A25 D14 A2 1 -0.19295 0.15386 -0.15366 -0.15312 0.14935 RFO step: Lambda0=2.937984345D-04 Lambda=-1.41207292D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.05156648 RMS(Int)= 0.00130571 Iteration 2 RMS(Cart)= 0.00140356 RMS(Int)= 0.00064025 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00064025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51754 0.00101 0.00000 0.00034 0.00058 2.51812 R2 2.06829 0.00312 0.00000 -0.01551 -0.01499 2.05330 R3 2.07350 -0.00034 0.00000 0.00219 0.00219 2.07569 R4 5.75682 0.00030 0.00000 -0.17532 -0.17570 5.58111 R5 2.75511 -0.00238 0.00000 -0.00457 -0.00466 2.75045 R6 2.08571 -0.00010 0.00000 0.00109 0.00109 2.08680 R7 2.52373 -0.00440 0.00000 0.00090 0.00075 2.52448 R8 2.08637 0.00015 0.00000 -0.00153 -0.00153 2.08484 R9 2.07662 -0.00078 0.00000 -0.00505 -0.00394 2.07268 R10 2.07393 -0.00005 0.00000 -0.00099 -0.00099 2.07294 R11 5.27853 0.00054 0.00000 -0.16598 -0.16655 5.11198 R12 5.73004 0.00000 0.00000 0.04599 0.04598 5.77603 R13 4.51798 -0.00004 0.00000 -0.05482 -0.05386 4.46412 R14 6.30023 0.00028 0.00000 -0.03319 -0.03368 6.26655 R15 2.07520 -0.00027 0.00000 -0.00158 -0.00158 2.07363 R16 2.08299 -0.00186 0.00000 0.01284 0.01305 2.09605 R17 2.50195 0.00312 0.00000 0.00165 0.00168 2.50363 R18 2.07931 -0.00037 0.00000 0.00729 0.00728 2.08659 R19 2.07487 0.00018 0.00000 -0.00201 -0.00201 2.07287 A1 2.12596 0.00067 0.00000 0.02007 0.02038 2.14634 A2 2.15524 -0.00156 0.00000 -0.02111 -0.02091 2.13433 A3 1.61911 0.00031 0.00000 -0.05572 -0.05567 1.56344 A4 2.00185 0.00090 0.00000 0.00088 0.00032 2.00218 A5 2.26572 0.00052 0.00000 0.04234 0.04154 2.30726 A6 2.14826 0.00021 0.00000 0.00836 0.00803 2.15629 A7 2.11760 0.00003 0.00000 -0.00518 -0.00512 2.11248 A8 2.01723 -0.00024 0.00000 -0.00289 -0.00283 2.01440 A9 2.16643 -0.00044 0.00000 -0.02098 -0.02144 2.14498 A10 2.00811 0.00034 0.00000 0.01116 0.01134 2.01946 A11 2.10854 0.00011 0.00000 0.01002 0.01020 2.11875 A12 2.14510 0.00023 0.00000 -0.01682 -0.01658 2.12851 A13 2.13050 -0.00031 0.00000 0.00833 0.00813 2.13863 A14 1.87525 0.00052 0.00000 -0.05169 -0.05316 1.82209 A15 2.00748 0.00008 0.00000 0.00852 0.00848 2.01596 A16 1.16378 0.00002 0.00000 0.06261 0.06335 1.22713 A17 1.63430 -0.00007 0.00000 -0.00494 -0.00445 1.62985 A18 1.82727 -0.00102 0.00000 -0.05102 -0.05027 1.77700 A19 1.62195 0.00017 0.00000 -0.04856 -0.04881 1.57314 A20 1.61861 0.00040 0.00000 0.00511 0.00532 1.62393 A21 2.21436 -0.00037 0.00000 0.01000 0.00936 2.22372 A22 2.00576 -0.00022 0.00000 0.00014 -0.00047 2.00530 A23 2.14656 -0.00009 0.00000 0.00890 0.00865 2.15521 A24 2.13083 0.00031 0.00000 -0.00926 -0.00877 2.12206 A25 1.80837 0.00033 0.00000 0.06000 0.06148 1.86984 A26 1.87647 -0.00032 0.00000 0.01558 0.01456 1.89102 A27 0.67100 0.00003 0.00000 0.00817 0.00895 0.67996 A28 2.03516 -0.00004 0.00000 -0.00675 -0.00614 2.02903 A29 2.13806 -0.00025 0.00000 -0.01866 -0.01916 2.11890 A30 2.14139 0.00039 0.00000 0.00919 0.00919 2.15059 A31 2.00359 -0.00015 0.00000 0.01015 0.00984 2.01343 A32 2.21350 0.00007 0.00000 0.02112 0.02090 2.23440 D1 0.01809 -0.00007 0.00000 0.01956 0.02009 0.03818 D2 -3.10781 -0.00051 0.00000 -0.00320 -0.00251 -3.11032 D3 3.14156 0.00021 0.00000 0.00794 0.00870 -3.13292 D4 0.01566 -0.00023 0.00000 -0.01481 -0.01390 0.00176 D5 0.64240 0.00055 0.00000 0.02828 0.02642 0.66882 D6 -2.48350 0.00011 0.00000 0.00552 0.00382 -2.47968 D7 1.26347 -0.00014 0.00000 -0.06304 -0.06250 1.20097 D8 -1.86148 -0.00037 0.00000 -0.05213 -0.05168 -1.91316 D9 1.63501 -0.00077 0.00000 -0.01779 -0.01798 1.61704 D10 -0.79825 0.00087 0.00000 0.04769 0.04876 -0.74950 D11 -2.20946 -0.00071 0.00000 -0.11801 -0.11774 -2.32719 D12 0.91692 -0.00028 0.00000 -0.10277 -0.10292 0.81400 D13 0.91728 -0.00029 0.00000 -0.09648 -0.09632 0.82095 D14 -2.23953 0.00014 0.00000 -0.08125 -0.08151 -2.32104 D15 0.01143 0.00000 0.00000 0.02819 0.02780 0.03923 D16 3.13679 0.00049 0.00000 0.03053 0.02978 -3.11662 D17 1.28703 0.00035 0.00000 0.07099 0.07046 1.35748 D18 -3.11411 -0.00046 0.00000 0.01213 0.01217 -3.10194 D19 0.01124 0.00003 0.00000 0.01447 0.01415 0.02540 D20 -1.83852 -0.00011 0.00000 0.05493 0.05483 -1.78369 D21 1.41517 0.00064 0.00000 -0.02041 -0.02138 1.39380 D22 -1.71124 0.00018 0.00000 -0.02261 -0.02324 -1.73448 D23 -0.26572 0.00007 0.00000 0.00007 0.00057 -0.26515 D24 -0.38512 -0.00025 0.00000 -0.08181 -0.08118 -0.46630 D25 1.69162 -0.00015 0.00000 -0.07622 -0.07679 1.61484 D26 -2.57174 -0.00003 0.00000 -0.07324 -0.07356 -2.64530 D27 1.83148 0.00076 0.00000 0.06102 0.06068 1.89216 D28 -0.53923 0.00076 0.00000 0.03345 0.03311 -0.50612 D29 -0.70951 0.00003 0.00000 -0.05040 -0.05068 -0.76018 D30 1.39497 0.00002 0.00000 -0.10421 -0.10302 1.29195 D31 3.08956 -0.00016 0.00000 -0.07653 -0.07669 3.01287 D32 1.44540 0.00110 0.00000 -0.00173 -0.00134 1.44405 D33 -1.68784 0.00146 0.00000 0.02673 0.02688 -1.66096 D34 -0.26877 0.00040 0.00000 0.01014 0.00986 -0.25890 D35 -0.95642 0.00049 0.00000 -0.01466 -0.01399 -0.97040 D36 2.16621 0.00038 0.00000 0.03110 0.03125 2.19746 D37 -2.43170 0.00028 0.00000 -0.02383 -0.02422 -2.45592 D38 -3.11935 0.00037 0.00000 -0.04863 -0.04806 3.11577 D39 0.00327 0.00027 0.00000 -0.00287 -0.00283 0.00045 D40 0.70085 -0.00011 0.00000 -0.05465 -0.05497 0.64589 D41 0.01320 -0.00002 0.00000 -0.07945 -0.07882 -0.06561 D42 3.13583 -0.00012 0.00000 -0.03369 -0.03358 3.10225 D43 -0.50437 0.00024 0.00000 -0.01589 -0.01323 -0.51760 D44 0.83574 0.00003 0.00000 0.04791 0.04819 0.88393 D45 -2.28827 0.00012 0.00000 0.00547 0.00629 -2.28198 Item Value Threshold Converged? Maximum Force 0.004401 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.199061 0.001800 NO RMS Displacement 0.051923 0.001200 NO Predicted change in Energy=-3.815536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200989 1.482666 0.014474 2 6 0 -0.701876 0.423324 -0.621394 3 6 0 -0.382201 -0.833925 0.038559 4 6 0 0.767337 -1.485250 -0.158837 5 1 0 -1.376422 1.500369 1.086632 6 1 0 -1.442315 2.419386 -0.505924 7 1 0 -0.509041 0.450460 -1.708377 8 1 0 -1.154453 -1.225337 0.722358 9 1 0 1.556379 -1.086518 -0.808013 10 1 0 0.992609 -2.444053 0.324126 11 6 0 1.474680 1.470001 2.187878 12 1 0 1.421060 2.515339 2.517262 13 1 0 0.540027 0.888711 2.325024 14 6 0 2.548699 0.934717 1.626436 15 1 0 2.573346 -0.128527 1.329601 16 1 0 3.474327 1.494694 1.445170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332534 0.000000 3 C 2.457150 1.455474 0.000000 4 C 3.565511 2.452591 1.335900 0.000000 5 H 1.086560 2.128941 2.745152 3.880827 0.000000 6 H 1.098406 2.132099 3.464727 4.499913 1.839883 7 H 2.124254 1.104288 2.171984 2.788761 3.109137 8 H 2.799383 2.174530 1.103249 2.130103 2.758883 9 H 3.857495 2.722897 2.130395 1.096816 4.345456 10 H 4.508534 3.462245 2.136391 1.096952 4.663924 11 C 3.447180 3.704718 3.657274 3.839390 3.056542 12 H 3.769019 4.328342 4.540186 4.857322 3.301935 13 H 2.953398 3.231143 3.007640 3.443388 2.362312 14 C 4.118110 3.985035 3.773543 3.495239 4.002241 15 H 4.309420 3.852012 3.301459 2.705146 4.279369 16 H 4.889337 4.781129 4.719516 4.333671 4.863985 6 7 8 9 10 6 H 0.000000 7 H 2.488688 0.000000 8 H 3.856883 3.022139 0.000000 9 H 4.623288 2.727437 3.116075 0.000000 10 H 5.501898 3.842424 2.500747 1.855392 0.000000 11 C 4.082494 4.489478 4.040413 3.939268 4.361856 12 H 4.165066 5.083802 4.883402 4.903993 5.439576 13 H 3.779803 4.190576 3.147857 3.840628 3.913533 14 C 4.762289 4.550303 4.381385 3.316117 3.941258 15 H 5.097700 4.366422 3.932966 2.553696 2.978484 16 H 5.369841 5.186763 5.417254 3.926578 4.788465 11 12 13 14 15 11 C 0.000000 12 H 1.097315 0.000000 13 H 1.109181 1.859864 0.000000 14 C 1.324864 2.136237 2.127182 0.000000 15 H 2.121085 3.119027 2.481940 1.104177 0.000000 16 H 2.133264 2.531206 3.122735 1.096913 1.860100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152487 -1.726430 0.059432 2 6 0 -1.521063 -0.493550 0.405563 3 6 0 -1.317008 0.673954 -0.439245 4 6 0 -0.812703 1.822634 0.019926 5 1 0 -0.637524 -1.950542 -0.870729 6 1 0 -1.323878 -2.594540 0.710205 7 1 0 -2.017075 -0.297962 1.372606 8 1 0 -1.606330 0.555510 -1.497272 9 1 0 -0.488075 1.939011 1.061117 10 1 0 -0.682704 2.706254 -0.616959 11 6 0 2.090599 -0.653683 -0.403878 12 1 0 2.597912 -1.621082 -0.299605 13 1 0 1.293970 -0.624953 -1.175136 14 6 0 2.362272 0.399435 0.352694 15 1 0 1.847120 1.364384 0.202031 16 1 0 3.118931 0.389758 1.146792 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7191076 2.0996648 1.4801491 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4116156936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.004012 0.000943 0.008630 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772884261434E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184495 0.001665218 -0.007051892 2 6 -0.001195476 -0.000991539 -0.000196509 3 6 0.003450956 -0.001216761 -0.001302595 4 6 -0.003680286 0.001662895 0.000943590 5 1 -0.002195343 -0.000579417 0.007851618 6 1 0.000140299 -0.000468219 -0.000587160 7 1 0.000315040 0.000098439 0.000253311 8 1 0.000037922 -0.000194753 -0.000047793 9 1 0.000811788 -0.001008169 -0.001266096 10 1 0.000000140 0.000351636 0.000448539 11 6 -0.006573049 -0.001909395 -0.000482146 12 1 0.000156785 -0.000174893 -0.000053014 13 1 0.005215607 0.003724514 0.000863326 14 6 0.001416857 -0.003931960 0.002113335 15 1 0.000566111 0.003197730 -0.001535562 16 1 0.000348154 -0.000225328 0.000049047 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851618 RMS 0.002431652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007272804 RMS 0.001133934 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01320 0.00051 0.00295 0.01078 0.01490 Eigenvalues --- 0.01589 0.01775 0.01796 0.01963 0.02096 Eigenvalues --- 0.02224 0.02414 0.02459 0.02872 0.03468 Eigenvalues --- 0.03782 0.04697 0.04938 0.05381 0.06138 Eigenvalues --- 0.06653 0.06990 0.07148 0.07960 0.09744 Eigenvalues --- 0.11258 0.12102 0.12370 0.22038 0.25167 Eigenvalues --- 0.27524 0.31334 0.34757 0.35492 0.36358 Eigenvalues --- 0.36629 0.36704 0.37034 0.45319 0.69689 Eigenvalues --- 0.75666 0.82644 Eigenvectors required to have negative eigenvalues: R11 R12 R13 R14 D5 1 -0.47593 -0.47536 -0.29185 -0.20465 -0.16555 D20 A19 D33 A16 A2 1 0.16191 -0.16111 -0.15775 0.14437 0.14325 RFO step: Lambda0=1.514463464D-06 Lambda=-8.84428371D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.07646685 RMS(Int)= 0.00259982 Iteration 2 RMS(Cart)= 0.00283225 RMS(Int)= 0.00100723 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00100722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51812 0.00111 0.00000 -0.00046 -0.00067 2.51746 R2 2.05330 0.00727 0.00000 0.02981 0.03096 2.08426 R3 2.07569 -0.00015 0.00000 -0.00236 -0.00236 2.07333 R4 5.58111 0.00163 0.00000 0.16594 0.16377 5.74488 R5 2.75045 -0.00001 0.00000 -0.00336 -0.00344 2.74700 R6 2.08680 -0.00019 0.00000 -0.00038 -0.00038 2.08642 R7 2.52448 -0.00288 0.00000 -0.00650 -0.00627 2.51822 R8 2.08484 0.00001 0.00000 0.00145 0.00145 2.08628 R9 2.07268 0.00061 0.00000 0.00654 0.00715 2.07983 R10 2.07294 -0.00011 0.00000 0.00136 0.00136 2.07430 R11 5.11198 0.00054 0.00000 0.06140 0.06196 5.17395 R12 5.77603 -0.00073 0.00000 -0.00216 -0.00240 5.77363 R13 4.46412 0.00008 0.00000 -0.01455 -0.01274 4.45138 R14 6.26655 0.00028 0.00000 0.13663 0.13650 6.40305 R15 2.07363 -0.00019 0.00000 0.00040 0.00040 2.07402 R16 2.09605 -0.00541 0.00000 -0.02178 -0.02173 2.07432 R17 2.50363 0.00207 0.00000 0.00646 0.00629 2.50992 R18 2.08659 -0.00218 0.00000 -0.01203 -0.01177 2.07482 R19 2.07287 0.00017 0.00000 0.00106 0.00106 2.07392 A1 2.14634 0.00013 0.00000 0.00421 0.00156 2.14790 A2 2.13433 -0.00072 0.00000 -0.00911 -0.01009 2.12424 A3 1.56344 0.00003 0.00000 0.03019 0.02870 1.59214 A4 2.00218 0.00060 0.00000 0.00484 0.00845 2.01063 A5 2.30726 0.00002 0.00000 0.04877 0.04667 2.35393 A6 2.15629 0.00093 0.00000 0.00312 0.00110 2.15739 A7 2.11248 -0.00044 0.00000 0.00017 0.00118 2.11366 A8 2.01440 -0.00048 0.00000 -0.00327 -0.00226 2.01214 A9 2.14498 0.00082 0.00000 0.01114 0.01100 2.15599 A10 2.01946 -0.00023 0.00000 -0.00544 -0.00537 2.01408 A11 2.11875 -0.00058 0.00000 -0.00570 -0.00564 2.11311 A12 2.12851 0.00061 0.00000 0.01651 0.01528 2.14379 A13 2.13863 -0.00031 0.00000 -0.00684 -0.00670 2.13193 A14 1.82209 -0.00007 0.00000 0.03746 0.03673 1.85882 A15 2.01596 -0.00030 0.00000 -0.00973 -0.00864 2.00732 A16 1.22713 0.00034 0.00000 0.04635 0.04596 1.27309 A17 1.62985 -0.00014 0.00000 -0.08533 -0.08525 1.54460 A18 1.77700 -0.00149 0.00000 0.12482 0.12467 1.90167 A19 1.57314 -0.00062 0.00000 -0.04145 -0.04102 1.53212 A20 1.62393 0.00005 0.00000 0.01890 0.01987 1.64380 A21 2.22372 0.00099 0.00000 0.00778 0.00552 2.22924 A22 2.00530 -0.00016 0.00000 -0.00252 -0.00186 2.00344 A23 2.15521 -0.00048 0.00000 -0.01238 -0.01173 2.14347 A24 2.12206 0.00064 0.00000 0.01557 0.01407 2.13613 A25 1.86984 0.00106 0.00000 0.05232 0.05179 1.92163 A26 1.89102 0.00017 0.00000 -0.02563 -0.02626 1.86477 A27 0.67996 -0.00017 0.00000 0.00822 0.00831 0.68827 A28 2.02903 -0.00039 0.00000 0.02228 0.02264 2.05167 A29 2.11890 0.00017 0.00000 0.01153 0.01143 2.13033 A30 2.15059 0.00016 0.00000 -0.00421 -0.00384 2.14675 A31 2.01343 -0.00032 0.00000 -0.00713 -0.00742 2.00601 A32 2.23440 0.00035 0.00000 0.00028 -0.00026 2.23414 D1 0.03818 -0.00084 0.00000 0.00870 0.00798 0.04616 D2 -3.11032 -0.00041 0.00000 0.01221 0.01226 -3.09806 D3 -3.13292 -0.00039 0.00000 0.00626 0.00459 -3.12833 D4 0.00176 0.00004 0.00000 0.00977 0.00887 0.01064 D5 0.66882 0.00012 0.00000 -0.08695 -0.08699 0.58183 D6 -2.47968 0.00055 0.00000 -0.08344 -0.08271 -2.56239 D7 1.20097 -0.00032 0.00000 -0.05640 -0.05901 1.14196 D8 -1.91316 -0.00072 0.00000 -0.05392 -0.05554 -1.96870 D9 1.61704 -0.00091 0.00000 0.01469 0.01538 1.63242 D10 -0.74950 0.00020 0.00000 -0.05397 -0.05693 -0.80642 D11 -2.32719 0.00017 0.00000 0.08027 0.08125 -2.24594 D12 0.81400 0.00015 0.00000 0.08423 0.08458 0.89858 D13 0.82095 -0.00024 0.00000 0.07692 0.07718 0.89814 D14 -2.32104 -0.00026 0.00000 0.08089 0.08051 -2.24053 D15 0.03923 -0.00030 0.00000 0.00537 0.00447 0.04370 D16 -3.11662 -0.00023 0.00000 0.00028 -0.00053 -3.11714 D17 1.35748 0.00012 0.00000 0.08357 0.08320 1.44068 D18 -3.10194 -0.00028 0.00000 0.00118 0.00096 -3.10098 D19 0.02540 -0.00020 0.00000 -0.00391 -0.00404 0.02136 D20 -1.78369 0.00015 0.00000 0.07938 0.07969 -1.70400 D21 1.39380 0.00032 0.00000 0.07563 0.07509 1.46889 D22 -1.73448 0.00025 0.00000 0.08038 0.07976 -1.65472 D23 -0.26515 0.00038 0.00000 0.00750 0.00697 -0.25818 D24 -0.46630 0.00010 0.00000 -0.01756 -0.01940 -0.48570 D25 1.61484 0.00080 0.00000 -0.00558 -0.00550 1.60934 D26 -2.64530 0.00049 0.00000 0.01052 0.00950 -2.63580 D27 1.89216 0.00006 0.00000 0.06153 0.06278 1.95493 D28 -0.50612 -0.00016 0.00000 0.05124 0.05194 -0.45417 D29 -0.76018 0.00017 0.00000 -0.05972 -0.05911 -0.81929 D30 1.29195 0.00028 0.00000 -0.01202 -0.01109 1.28086 D31 3.01287 0.00017 0.00000 -0.04722 -0.04670 2.96617 D32 1.44405 0.00063 0.00000 0.02675 0.02648 1.47053 D33 -1.66096 0.00065 0.00000 0.00745 0.00728 -1.65368 D34 -0.25890 0.00098 0.00000 0.03589 0.03542 -0.22348 D35 -0.97040 0.00113 0.00000 0.04254 0.04339 -0.92701 D36 2.19746 0.00075 0.00000 0.03315 0.03316 2.23062 D37 -2.45592 0.00022 0.00000 0.00770 0.00745 -2.44846 D38 3.11577 0.00036 0.00000 0.01434 0.01542 3.13119 D39 0.00045 -0.00002 0.00000 0.00495 0.00520 0.00565 D40 0.64589 0.00020 0.00000 0.02897 0.02846 0.67435 D41 -0.06561 0.00034 0.00000 0.03561 0.03643 -0.02918 D42 3.10225 -0.00004 0.00000 0.02623 0.02621 3.12846 D43 -0.51760 -0.00031 0.00000 0.00682 0.00722 -0.51038 D44 0.88393 -0.00038 0.00000 -0.04802 -0.04870 0.83523 D45 -2.28198 -0.00002 0.00000 -0.03931 -0.03922 -2.32120 Item Value Threshold Converged? Maximum Force 0.007273 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.360305 0.001800 NO RMS Displacement 0.076603 0.001200 NO Predicted change in Energy=-5.024949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238342 1.478296 -0.041704 2 6 0 -0.790806 0.391429 -0.668709 3 6 0 -0.394755 -0.827463 0.017260 4 6 0 0.771896 -1.439291 -0.183664 5 1 0 -1.304673 1.554983 1.056569 6 1 0 -1.540596 2.378102 -0.591927 7 1 0 -0.699706 0.364424 -1.768699 8 1 0 -1.134299 -1.230918 0.730802 9 1 0 1.544914 -1.042962 -0.859450 10 1 0 1.038634 -2.371737 0.330416 11 6 0 1.515102 1.468910 2.229663 12 1 0 1.491600 2.511690 2.571161 13 1 0 0.567223 0.926672 2.341071 14 6 0 2.597788 0.908368 1.702714 15 1 0 2.610352 -0.139096 1.373852 16 1 0 3.546836 1.444651 1.575618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332180 0.000000 3 C 2.455939 1.453652 0.000000 4 C 3.545916 2.455369 1.332583 0.000000 5 H 1.102943 2.143479 2.753936 3.849155 0.000000 6 H 1.097157 2.124841 3.458280 4.481828 1.857613 7 H 2.124465 1.104086 2.168694 2.816262 3.124988 8 H 2.819119 2.169938 1.104014 2.124441 2.810053 9 H 3.843431 2.747626 2.139480 1.100600 4.305879 10 H 4.488412 3.461240 2.130130 1.097671 4.630066 11 C 3.569405 3.857296 3.716935 3.851511 3.055272 12 H 3.917595 4.494623 4.607677 4.870040 3.320906 13 H 3.040061 3.345072 3.066348 3.466116 2.355571 14 C 4.252494 4.168146 3.848269 3.521904 4.008094 15 H 4.408197 4.002672 3.368213 2.737935 4.277615 16 H 5.051217 4.996140 4.809066 4.371783 4.880443 6 7 8 9 10 6 H 0.000000 7 H 2.479271 0.000000 8 H 3.865193 2.996914 0.000000 9 H 4.614717 2.801033 3.121284 0.000000 10 H 5.483075 3.861953 2.486647 1.854115 0.000000 11 C 4.257381 4.702357 4.068781 3.981584 4.311001 12 H 4.383741 5.314786 4.928426 4.940393 5.392029 13 H 3.892561 4.337216 3.184862 3.883127 3.891589 14 C 4.954969 4.818718 4.410174 3.388350 3.882428 15 H 5.237456 4.591910 3.953227 2.634344 2.922968 16 H 5.608167 5.512210 5.457601 4.015652 4.733542 11 12 13 14 15 11 C 0.000000 12 H 1.097526 0.000000 13 H 1.097682 1.849242 0.000000 14 C 1.328192 2.132720 2.128621 0.000000 15 H 2.125481 3.116380 2.499150 1.097948 0.000000 16 H 2.134551 2.520649 3.119665 1.097472 1.850937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283885 -1.679153 0.073445 2 6 0 -1.645575 -0.430293 0.363674 3 6 0 -1.293102 0.719785 -0.452529 4 6 0 -0.725334 1.822287 0.035228 5 1 0 -0.649283 -1.936331 -0.791207 6 1 0 -1.577833 -2.526350 0.705588 7 1 0 -2.248331 -0.204948 1.260842 8 1 0 -1.530426 0.628583 -1.526869 9 1 0 -0.442465 1.929673 1.093422 10 1 0 -0.489059 2.686941 -0.598357 11 6 0 2.127849 -0.731782 -0.377342 12 1 0 2.619849 -1.705167 -0.254780 13 1 0 1.332567 -0.710062 -1.133623 14 6 0 2.451772 0.334460 0.345357 15 1 0 1.957890 1.305070 0.205765 16 1 0 3.236739 0.320770 1.112223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7887945 1.9773865 1.4201728 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7158145087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.002000 0.005822 0.021119 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768914434980E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356129 0.001565235 0.002286731 2 6 -0.000492504 0.000164139 0.000260194 3 6 0.000490482 -0.000926899 -0.000017189 4 6 0.002032720 -0.000039981 -0.000430335 5 1 -0.000894386 -0.000958326 -0.003517809 6 1 -0.000320054 0.000602014 0.000392121 7 1 -0.000103258 0.000131285 -0.000076903 8 1 -0.000089463 -0.000148695 -0.000016879 9 1 -0.001845305 -0.001213515 0.000206458 10 1 0.000140036 0.000279018 0.000237716 11 6 0.003595124 -0.000117383 -0.001751101 12 1 0.000040785 0.000260368 0.000140447 13 1 -0.000635700 -0.000384176 0.000467032 14 6 -0.002212903 0.001324529 0.003500468 15 1 -0.000064851 -0.000752488 -0.001612328 16 1 0.000003146 0.000214876 -0.000068623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595124 RMS 0.001228159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841534 RMS 0.000552718 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00966 -0.00032 0.00175 0.01124 0.01431 Eigenvalues --- 0.01601 0.01778 0.01828 0.01982 0.02073 Eigenvalues --- 0.02257 0.02400 0.02463 0.02878 0.03449 Eigenvalues --- 0.03785 0.04746 0.04991 0.05450 0.06098 Eigenvalues --- 0.06688 0.06999 0.07192 0.07970 0.09796 Eigenvalues --- 0.11301 0.12103 0.12382 0.22204 0.25150 Eigenvalues --- 0.27370 0.31248 0.34757 0.35496 0.36359 Eigenvalues --- 0.36629 0.36703 0.37015 0.45389 0.70035 Eigenvalues --- 0.75847 0.82753 Eigenvectors required to have negative eigenvalues: R11 R12 R13 D20 A19 1 -0.50419 -0.37540 -0.28783 0.21164 -0.18876 R4 A16 D17 D30 D7 1 -0.18737 0.18702 0.18278 -0.15142 -0.14886 RFO step: Lambda0=5.253064909D-07 Lambda=-8.27202213D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.07138504 RMS(Int)= 0.00194763 Iteration 2 RMS(Cart)= 0.00221707 RMS(Int)= 0.00076773 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00076773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51746 0.00079 0.00000 0.00038 0.00018 2.51763 R2 2.08426 -0.00284 0.00000 -0.01547 -0.01492 2.06934 R3 2.07333 0.00039 0.00000 0.00126 0.00126 2.07459 R4 5.74488 -0.00040 0.00000 0.09339 0.09252 5.83741 R5 2.74700 0.00148 0.00000 0.00084 0.00053 2.74753 R6 2.08642 0.00006 0.00000 0.00075 0.00075 2.08717 R7 2.51822 0.00031 0.00000 0.00125 0.00097 2.51919 R8 2.08628 0.00010 0.00000 0.00029 0.00029 2.08657 R9 2.07983 -0.00172 0.00000 -0.00994 -0.00921 2.07063 R10 2.07430 -0.00009 0.00000 0.00010 0.00010 2.07440 R11 5.17395 -0.00059 0.00000 0.03647 0.03619 5.21013 R12 5.77363 0.00083 0.00000 0.11866 0.11835 5.89198 R13 4.45138 0.00060 0.00000 0.01889 0.02035 4.47173 R14 6.40305 0.00094 0.00000 0.17351 0.17353 6.57659 R15 2.07402 0.00029 0.00000 0.00049 0.00049 2.07452 R16 2.07432 0.00082 0.00000 0.00409 0.00459 2.07891 R17 2.50992 -0.00247 0.00000 -0.00291 -0.00267 2.50725 R18 2.07482 0.00093 0.00000 0.00862 0.00839 2.08321 R19 2.07392 0.00012 0.00000 0.00043 0.00043 2.07436 A1 2.14790 -0.00053 0.00000 0.00033 -0.00138 2.14652 A2 2.12424 0.00062 0.00000 -0.00773 -0.00835 2.11588 A3 1.59214 -0.00024 0.00000 0.01029 0.00990 1.60203 A4 2.01063 -0.00009 0.00000 0.00769 0.00995 2.02058 A5 2.35393 -0.00015 0.00000 0.03954 0.03817 2.39209 A6 2.15739 0.00040 0.00000 0.00654 0.00538 2.16277 A7 2.11366 -0.00037 0.00000 -0.00304 -0.00246 2.11120 A8 2.01214 -0.00003 0.00000 -0.00352 -0.00296 2.00918 A9 2.15599 0.00013 0.00000 0.00322 0.00259 2.15858 A10 2.01408 -0.00001 0.00000 -0.00261 -0.00229 2.01179 A11 2.11311 -0.00012 0.00000 -0.00061 -0.00029 2.11282 A12 2.14379 -0.00022 0.00000 -0.00704 -0.00855 2.13524 A13 2.13193 0.00016 0.00000 0.00131 0.00139 2.13332 A14 1.85882 -0.00039 0.00000 0.01645 0.01553 1.87435 A15 2.00732 0.00005 0.00000 0.00579 0.00721 2.01453 A16 1.27309 0.00028 0.00000 0.06273 0.06325 1.33633 A17 1.54460 -0.00004 0.00000 -0.07363 -0.07375 1.47085 A18 1.90167 0.00050 0.00000 0.08782 0.08713 1.98880 A19 1.53212 -0.00001 0.00000 -0.04521 -0.04602 1.48610 A20 1.64380 0.00010 0.00000 0.03830 0.03796 1.68176 A21 2.22924 -0.00020 0.00000 -0.00874 -0.00931 2.21993 A22 2.00344 -0.00017 0.00000 -0.00591 -0.00492 1.99852 A23 2.14347 0.00010 0.00000 0.00190 0.00224 2.14572 A24 2.13613 0.00007 0.00000 0.00398 0.00264 2.13877 A25 1.92163 -0.00008 0.00000 0.09686 0.09651 2.01815 A26 1.86477 0.00021 0.00000 -0.02342 -0.02418 1.84058 A27 0.68827 -0.00031 0.00000 -0.00024 -0.00046 0.68781 A28 2.05167 0.00017 0.00000 0.02611 0.02669 2.07835 A29 2.13033 0.00049 0.00000 0.00058 0.00020 2.13053 A30 2.14675 -0.00043 0.00000 0.00063 0.00114 2.14789 A31 2.00601 -0.00006 0.00000 -0.00119 -0.00132 2.00469 A32 2.23414 0.00019 0.00000 0.02324 0.02261 2.25675 D1 0.04616 -0.00020 0.00000 -0.00047 -0.00064 0.04552 D2 -3.09806 -0.00003 0.00000 -0.00813 -0.00768 -3.10574 D3 -3.12833 -0.00014 0.00000 0.01056 0.00952 -3.11882 D4 0.01064 0.00003 0.00000 0.00291 0.00247 0.01311 D5 0.58183 -0.00026 0.00000 -0.05500 -0.05464 0.52719 D6 -2.56239 -0.00008 0.00000 -0.06265 -0.06168 -2.62407 D7 1.14196 0.00021 0.00000 -0.05038 -0.05185 1.09011 D8 -1.96870 0.00014 0.00000 -0.06049 -0.06118 -2.02988 D9 1.63242 0.00003 0.00000 0.00816 0.00780 1.64022 D10 -0.80642 -0.00058 0.00000 -0.04136 -0.04318 -0.84961 D11 -2.24594 0.00029 0.00000 0.04228 0.04372 -2.20223 D12 0.89858 0.00007 0.00000 0.04118 0.04192 0.94050 D13 0.89814 0.00013 0.00000 0.04953 0.05039 0.94852 D14 -2.24053 -0.00010 0.00000 0.04843 0.04860 -2.19193 D15 0.04370 -0.00028 0.00000 -0.00224 -0.00229 0.04141 D16 -3.11714 -0.00048 0.00000 0.00191 0.00097 -3.11618 D17 1.44068 -0.00022 0.00000 0.08194 0.08158 1.52227 D18 -3.10098 -0.00004 0.00000 -0.00108 -0.00040 -3.10138 D19 0.02136 -0.00024 0.00000 0.00307 0.00286 0.02422 D20 -1.70400 0.00002 0.00000 0.08309 0.08347 -1.62053 D21 1.46889 -0.00030 0.00000 0.06931 0.06750 1.53639 D22 -1.65472 -0.00012 0.00000 0.06546 0.06450 -1.59022 D23 -0.25818 -0.00004 0.00000 0.01001 0.00963 -0.24855 D24 -0.48570 0.00021 0.00000 -0.03694 -0.03794 -0.52364 D25 1.60934 0.00010 0.00000 -0.03707 -0.03682 1.57251 D26 -2.63580 0.00011 0.00000 -0.01620 -0.01755 -2.65335 D27 1.95493 -0.00041 0.00000 0.07613 0.07677 2.03170 D28 -0.45417 -0.00050 0.00000 0.03414 0.03407 -0.42010 D29 -0.81929 -0.00048 0.00000 -0.08180 -0.08117 -0.90046 D30 1.28086 0.00018 0.00000 -0.05193 -0.05051 1.23035 D31 2.96617 -0.00025 0.00000 -0.08434 -0.08407 2.88210 D32 1.47053 -0.00013 0.00000 0.03196 0.03165 1.50218 D33 -1.65368 -0.00033 0.00000 0.03393 0.03388 -1.61979 D34 -0.22348 -0.00024 0.00000 0.04332 0.04290 -0.18058 D35 -0.92701 0.00015 0.00000 0.05808 0.05877 -0.86824 D36 2.23062 -0.00020 0.00000 0.05695 0.05708 2.28770 D37 -2.44846 -0.00030 0.00000 -0.01961 -0.02016 -2.46862 D38 3.13119 0.00009 0.00000 -0.00485 -0.00430 3.12690 D39 0.00565 -0.00025 0.00000 -0.00598 -0.00599 -0.00034 D40 0.67435 -0.00009 0.00000 -0.02181 -0.02266 0.65169 D41 -0.02918 0.00030 0.00000 -0.00705 -0.00679 -0.03597 D42 3.12846 -0.00004 0.00000 -0.00818 -0.00849 3.11997 D43 -0.51038 0.00028 0.00000 0.00611 0.00702 -0.50336 D44 0.83523 -0.00031 0.00000 -0.03764 -0.03822 0.79701 D45 -2.32120 0.00000 0.00000 -0.03658 -0.03664 -2.35784 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.280685 0.001800 NO RMS Displacement 0.071421 0.001200 NO Predicted change in Energy=-3.439995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281227 1.472228 -0.092550 2 6 0 -0.860331 0.362494 -0.697772 3 6 0 -0.401623 -0.822701 0.008499 4 6 0 0.778198 -1.403404 -0.210486 5 1 0 -1.276613 1.596364 0.995431 6 1 0 -1.638457 2.334960 -0.669872 7 1 0 -0.848238 0.285761 -1.799522 8 1 0 -1.105420 -1.227244 0.756960 9 1 0 1.507674 -0.998964 -0.921058 10 1 0 1.091025 -2.311946 0.320257 11 6 0 1.566215 1.479622 2.270575 12 1 0 1.572123 2.510108 2.648991 13 1 0 0.586493 0.981529 2.318445 14 6 0 2.644447 0.887364 1.773598 15 1 0 2.625533 -0.153129 1.409909 16 1 0 3.621368 1.383014 1.703567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332275 0.000000 3 C 2.459799 1.453932 0.000000 4 C 3.538983 2.457768 1.333097 0.000000 5 H 1.095049 2.136039 2.755271 3.830808 0.000000 6 H 1.097826 2.120585 3.458435 4.475112 1.857334 7 H 2.123426 1.104485 2.167278 2.832598 3.116560 8 H 2.835441 2.168774 1.104165 2.124853 2.838827 9 H 3.817222 2.740597 2.130859 1.095728 4.261562 10 H 4.485305 3.463640 2.131441 1.097723 4.619140 11 C 3.700316 3.993393 3.780221 3.884389 3.117899 12 H 4.090825 4.661535 4.687803 4.911467 3.418258 13 H 3.089022 3.402068 3.093133 3.481400 2.366337 14 C 4.385828 4.320490 3.913878 3.559086 4.059919 15 H 4.490205 4.106024 3.402345 2.757084 4.296424 16 H 5.222015 5.185897 4.891104 4.417165 4.953504 6 7 8 9 10 6 H 0.000000 7 H 2.469771 0.000000 8 H 3.874181 2.981767 0.000000 9 H 4.590892 2.823569 3.113859 0.000000 10 H 5.479431 3.873279 2.488305 1.854287 0.000000 11 C 4.432579 4.880633 4.093384 4.041453 4.290167 12 H 4.620969 5.531287 4.971602 5.006295 5.376492 13 H 3.963864 4.415903 3.190531 3.907084 3.885136 14 C 5.139003 5.032690 4.423418 3.480180 3.841991 15 H 5.357022 4.749753 3.937014 2.720009 2.864008 16 H 5.848519 5.783855 5.481975 4.126764 4.687100 11 12 13 14 15 11 C 0.000000 12 H 1.097786 0.000000 13 H 1.100111 1.848589 0.000000 14 C 1.326778 2.132954 2.130939 0.000000 15 H 2.128093 3.120550 2.504111 1.102385 0.000000 16 H 2.134124 2.522613 3.122456 1.097702 1.854093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393622 -1.647413 0.087889 2 6 0 -1.736672 -0.382174 0.325466 3 6 0 -1.275037 0.746062 -0.466932 4 6 0 -0.675503 1.817757 0.051889 5 1 0 -0.697119 -1.937305 -0.705823 6 1 0 -1.785524 -2.468426 0.702359 7 1 0 -2.416558 -0.124276 1.156809 8 1 0 -1.454776 0.663986 -1.553274 9 1 0 -0.453530 1.904962 1.121349 10 1 0 -0.357207 2.667197 -0.566283 11 6 0 2.178560 -0.786515 -0.348820 12 1 0 2.683245 -1.754431 -0.232342 13 1 0 1.342013 -0.791120 -1.063250 14 6 0 2.530109 0.296925 0.331556 15 1 0 2.021980 1.265401 0.193306 16 1 0 3.350461 0.306157 1.060861 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8490226 1.8698113 1.3638745 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0855362432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.002746 0.004170 0.013578 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767233779322E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286896 0.000149155 -0.003022977 2 6 -0.000347529 -0.000456761 -0.000442436 3 6 0.000769880 -0.000910389 0.000949888 4 6 -0.001195765 0.000021625 0.000992156 5 1 -0.001047968 0.000106005 0.001644951 6 1 -0.000074496 0.000906413 0.001079080 7 1 0.000071239 0.000115023 -0.000001770 8 1 -0.000119005 -0.000208430 -0.000105878 9 1 0.001062589 -0.000605346 -0.001639889 10 1 0.000171149 0.000465251 0.000147833 11 6 0.000532855 0.000166281 -0.001124048 12 1 0.000258646 0.000180787 -0.000009276 13 1 0.000869153 -0.000013826 0.000450351 14 6 -0.001041580 -0.001986346 0.001687323 15 1 -0.000078449 0.002062902 -0.000750839 16 1 -0.000117617 0.000007656 0.000145532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022977 RMS 0.000915426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570980 RMS 0.000430310 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00949 0.00024 0.00170 0.01153 0.01424 Eigenvalues --- 0.01609 0.01779 0.01836 0.02007 0.02080 Eigenvalues --- 0.02295 0.02393 0.02529 0.02880 0.03459 Eigenvalues --- 0.03830 0.04753 0.05017 0.05470 0.06079 Eigenvalues --- 0.06725 0.07001 0.07202 0.07964 0.09814 Eigenvalues --- 0.11321 0.12103 0.12390 0.22288 0.24926 Eigenvalues --- 0.27202 0.31088 0.34760 0.35498 0.36353 Eigenvalues --- 0.36632 0.36698 0.36987 0.45438 0.70368 Eigenvalues --- 0.76012 0.82856 Eigenvectors required to have negative eigenvalues: R11 R12 R13 D20 D17 1 0.48906 0.34871 0.28372 -0.23556 -0.20570 A16 A19 D7 R4 D5 1 -0.20416 0.19924 0.16445 0.16350 0.16130 RFO step: Lambda0=2.488011820D-05 Lambda=-4.13966490D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.05644292 RMS(Int)= 0.00108889 Iteration 2 RMS(Cart)= 0.00122371 RMS(Int)= 0.00039043 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00039043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51763 0.00111 0.00000 0.00016 0.00004 2.51768 R2 2.06934 0.00157 0.00000 0.01139 0.01128 2.08062 R3 2.07459 0.00017 0.00000 -0.00059 -0.00059 2.07400 R4 5.83741 0.00040 0.00000 0.09561 0.09589 5.93330 R5 2.74753 0.00118 0.00000 0.00041 0.00014 2.74768 R6 2.08717 -0.00001 0.00000 -0.00056 -0.00056 2.08662 R7 2.51919 -0.00015 0.00000 -0.00159 -0.00168 2.51751 R8 2.08657 0.00008 0.00000 0.00024 0.00024 2.08681 R9 2.07063 0.00121 0.00000 0.00593 0.00625 2.07688 R10 2.07440 -0.00026 0.00000 0.00015 0.00015 2.07454 R11 5.21013 -0.00006 0.00000 0.07109 0.07106 5.28119 R12 5.89198 0.00013 0.00000 0.13873 0.13784 6.02981 R13 4.47173 0.00015 0.00000 0.04102 0.04175 4.51348 R14 6.57659 0.00031 0.00000 0.17901 0.17898 6.75557 R15 2.07452 0.00017 0.00000 -0.00011 -0.00011 2.07441 R16 2.07891 -0.00046 0.00000 0.00043 0.00120 2.08011 R17 2.50725 -0.00111 0.00000 0.00097 0.00103 2.50828 R18 2.08321 -0.00157 0.00000 -0.00806 -0.00813 2.07507 R19 2.07436 -0.00011 0.00000 -0.00017 -0.00017 2.07419 A1 2.14652 -0.00014 0.00000 0.00206 0.00134 2.14786 A2 2.11588 0.00104 0.00000 0.01314 0.01304 2.12893 A3 1.60203 -0.00031 0.00000 0.01010 0.01013 1.61216 A4 2.02058 -0.00089 0.00000 -0.01542 -0.01467 2.00591 A5 2.39209 -0.00065 0.00000 -0.00620 -0.00703 2.38506 A6 2.16277 0.00001 0.00000 -0.00792 -0.00834 2.15443 A7 2.11120 -0.00009 0.00000 0.00426 0.00447 2.11567 A8 2.00918 0.00008 0.00000 0.00362 0.00382 2.01300 A9 2.15858 -0.00025 0.00000 -0.00254 -0.00279 2.15578 A10 2.01179 0.00018 0.00000 0.00087 0.00098 2.01277 A11 2.11282 0.00007 0.00000 0.00167 0.00178 2.11460 A12 2.13524 0.00043 0.00000 0.00423 0.00380 2.13904 A13 2.13332 -0.00007 0.00000 0.00057 0.00038 2.13370 A14 1.87435 -0.00034 0.00000 0.00393 0.00338 1.87773 A15 2.01453 -0.00036 0.00000 -0.00482 -0.00421 2.01032 A16 1.33633 0.00032 0.00000 0.04590 0.04597 1.38230 A17 1.47085 -0.00007 0.00000 -0.05116 -0.05121 1.41964 A18 1.98880 -0.00055 0.00000 0.05702 0.05641 2.04520 A19 1.48610 -0.00064 0.00000 -0.03679 -0.03703 1.44907 A20 1.68176 0.00004 0.00000 0.04447 0.04391 1.72567 A21 2.21993 0.00032 0.00000 -0.00976 -0.01005 2.20988 A22 1.99852 0.00031 0.00000 0.00654 0.00719 2.00571 A23 2.14572 -0.00015 0.00000 -0.00049 -0.00047 2.14524 A24 2.13877 -0.00015 0.00000 -0.00605 -0.00671 2.13206 A25 2.01815 0.00011 0.00000 0.08902 0.08925 2.10740 A26 1.84058 0.00048 0.00000 -0.01542 -0.01552 1.82506 A27 0.68781 -0.00025 0.00000 -0.01039 -0.01061 0.67720 A28 2.07835 -0.00019 0.00000 0.02929 0.02940 2.10775 A29 2.13053 0.00027 0.00000 -0.00016 -0.00049 2.13004 A30 2.14789 -0.00028 0.00000 -0.00169 -0.00157 2.14632 A31 2.00469 0.00002 0.00000 0.00180 0.00200 2.00669 A32 2.25675 0.00047 0.00000 0.02797 0.02767 2.28442 D1 0.04552 -0.00037 0.00000 0.01130 0.01093 0.05645 D2 -3.10574 -0.00016 0.00000 0.00582 0.00575 -3.09999 D3 -3.11882 -0.00032 0.00000 -0.00134 -0.00172 -3.12053 D4 0.01311 -0.00011 0.00000 -0.00681 -0.00690 0.00621 D5 0.52719 -0.00005 0.00000 -0.01964 -0.01947 0.50772 D6 -2.62407 0.00016 0.00000 -0.02511 -0.02465 -2.64872 D7 1.09011 0.00005 0.00000 -0.03964 -0.04026 1.04985 D8 -2.02988 -0.00002 0.00000 -0.02797 -0.02876 -2.05864 D9 1.64022 0.00018 0.00000 -0.00599 -0.00711 1.63311 D10 -0.84961 -0.00046 0.00000 -0.04245 -0.04266 -0.89227 D11 -2.20223 0.00003 0.00000 0.01049 0.01107 -2.19115 D12 0.94050 0.00004 0.00000 0.01865 0.01895 0.95945 D13 0.94852 -0.00016 0.00000 0.01566 0.01597 0.96449 D14 -2.19193 -0.00016 0.00000 0.02383 0.02384 -2.16809 D15 0.04141 -0.00026 0.00000 0.00545 0.00534 0.04675 D16 -3.11618 -0.00030 0.00000 0.00408 0.00370 -3.11248 D17 1.52227 0.00003 0.00000 0.06453 0.06443 1.58669 D18 -3.10138 -0.00027 0.00000 -0.00317 -0.00298 -3.10436 D19 0.02422 -0.00031 0.00000 -0.00453 -0.00462 0.01960 D20 -1.62053 0.00002 0.00000 0.05591 0.05611 -1.56442 D21 1.53639 0.00003 0.00000 0.04448 0.04388 1.58027 D22 -1.59022 0.00007 0.00000 0.04572 0.04538 -1.54484 D23 -0.24855 0.00029 0.00000 0.01290 0.01242 -0.23613 D24 -0.52364 0.00002 0.00000 -0.02415 -0.02457 -0.54821 D25 1.57251 0.00058 0.00000 -0.00980 -0.00979 1.56272 D26 -2.65335 0.00015 0.00000 -0.00936 -0.01016 -2.66351 D27 2.03170 -0.00010 0.00000 0.05319 0.05349 2.08519 D28 -0.42010 -0.00024 0.00000 0.00566 0.00521 -0.41490 D29 -0.90046 0.00000 0.00000 -0.05119 -0.05099 -0.95145 D30 1.23035 -0.00005 0.00000 -0.02743 -0.02674 1.20361 D31 2.88210 0.00008 0.00000 -0.06369 -0.06389 2.81821 D32 1.50218 -0.00011 0.00000 0.03044 0.03014 1.53232 D33 -1.61979 -0.00023 0.00000 0.03003 0.02993 -1.58986 D34 -0.18058 0.00026 0.00000 0.04615 0.04582 -0.13476 D35 -0.86824 0.00034 0.00000 0.06885 0.06906 -0.79918 D36 2.28770 0.00024 0.00000 0.07339 0.07333 2.36103 D37 -2.46862 -0.00006 0.00000 -0.02595 -0.02632 -2.49494 D38 3.12690 0.00002 0.00000 -0.00324 -0.00308 3.12382 D39 -0.00034 -0.00008 0.00000 0.00129 0.00118 0.00084 D40 0.65169 0.00007 0.00000 -0.02543 -0.02601 0.62568 D41 -0.03597 0.00015 0.00000 -0.00272 -0.00277 -0.03875 D42 3.11997 0.00005 0.00000 0.00181 0.00149 3.12146 D43 -0.50336 -0.00050 0.00000 0.00040 0.00052 -0.50284 D44 0.79701 -0.00024 0.00000 -0.03831 -0.03886 0.75815 D45 -2.35784 -0.00015 0.00000 -0.04252 -0.04284 -2.40068 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.214037 0.001800 NO RMS Displacement 0.056431 0.001200 NO Predicted change in Energy=-1.983520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326061 1.454392 -0.136649 2 6 0 -0.912150 0.335527 -0.729804 3 6 0 -0.412477 -0.819664 -0.001792 4 6 0 0.772646 -1.380990 -0.236683 5 1 0 -1.273987 1.611887 0.951802 6 1 0 -1.717178 2.305253 -0.709008 7 1 0 -0.942486 0.225039 -1.828034 8 1 0 -1.091796 -1.221162 0.770729 9 1 0 1.480804 -0.980383 -0.975538 10 1 0 1.118158 -2.269608 0.307511 11 6 0 1.613923 1.500400 2.304209 12 1 0 1.648553 2.518308 2.713690 13 1 0 0.615192 1.037680 2.295637 14 6 0 2.685816 0.876204 1.831755 15 1 0 2.637910 -0.148620 1.440319 16 1 0 3.684299 1.331795 1.816831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332297 0.000000 3 C 2.454415 1.454009 0.000000 4 C 3.529018 2.455227 1.332208 0.000000 5 H 1.101018 2.141920 2.750269 3.815563 0.000000 6 H 1.097512 2.127986 3.459408 4.473333 1.853500 7 H 2.125846 1.104190 2.169671 2.837852 3.124216 8 H 2.834925 2.169598 1.104294 2.125222 2.844670 9 H 3.809246 2.741939 2.135070 1.099036 4.245395 10 H 4.476568 3.461922 2.130927 1.097801 4.604723 11 C 3.821440 4.116213 3.847939 3.932720 3.190840 12 H 4.254959 4.814497 4.771137 4.967538 3.530877 13 H 3.139765 3.461081 3.127940 3.505338 2.388431 14 C 4.506004 4.449638 3.979609 3.610205 4.122571 15 H 4.557361 4.188885 3.440181 2.794688 4.317520 16 H 5.379110 5.348387 4.971895 4.478152 5.040966 6 7 8 9 10 6 H 0.000000 7 H 2.485892 0.000000 8 H 3.875091 2.977811 0.000000 9 H 4.592769 2.837626 3.118605 0.000000 10 H 5.477390 3.876863 2.489520 1.854677 0.000000 11 C 4.563276 5.023664 4.132720 4.114456 4.294828 12 H 4.805039 5.709625 5.026753 5.087178 5.384715 13 H 4.009312 4.482344 3.215823 3.939853 3.891500 14 C 5.280531 5.194482 4.449166 3.574894 3.831058 15 H 5.441313 4.862199 3.938198 2.804833 2.844554 16 H 6.041807 5.993087 5.515706 4.242509 4.672604 11 12 13 14 15 11 C 0.000000 12 H 1.097729 0.000000 13 H 1.100748 1.853338 0.000000 14 C 1.327324 2.133126 2.128085 0.000000 15 H 2.124647 3.116537 2.496050 1.098081 0.000000 16 H 2.133641 2.521196 3.120125 1.097613 1.851573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474694 -1.626654 0.095833 2 6 0 -1.804713 -0.352970 0.305192 3 6 0 -1.273290 0.751435 -0.477126 4 6 0 -0.665594 1.808177 0.060257 5 1 0 -0.732164 -1.939226 -0.654626 6 1 0 -1.905519 -2.443705 0.688580 7 1 0 -2.525125 -0.070458 1.092865 8 1 0 -1.413066 0.666909 -1.569272 9 1 0 -0.483816 1.900058 1.140255 10 1 0 -0.295674 2.643533 -0.548436 11 6 0 2.236672 -0.817942 -0.322674 12 1 0 2.766710 -1.772662 -0.210517 13 1 0 1.364892 -0.847557 -0.994067 14 6 0 2.598591 0.287385 0.316901 15 1 0 2.067853 1.239103 0.181501 16 1 0 3.454071 0.327416 1.003419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9022402 1.7757732 1.3139880 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4881048222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.003083 0.002483 0.006050 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765796579098E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006042 0.002023537 0.000856519 2 6 -0.001453549 0.000701245 0.000839423 3 6 0.000415756 -0.001265385 -0.000113654 4 6 0.001539381 -0.000137030 0.000003756 5 1 -0.001193381 -0.001288500 -0.001866392 6 1 -0.000117382 0.000191387 0.000057885 7 1 0.000088090 0.000171271 0.000110629 8 1 0.000070119 -0.000014765 -0.000068904 9 1 -0.000703826 -0.001184475 -0.000221775 10 1 0.000136155 0.000480970 0.000198436 11 6 0.000738402 -0.000656328 -0.001717691 12 1 -0.000091292 -0.000005645 -0.000036929 13 1 0.000915724 0.000691966 0.000788401 14 6 -0.001445036 0.000770229 0.002970700 15 1 0.000041104 -0.000525467 -0.001819769 16 1 0.000053694 0.000046991 0.000019365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970700 RMS 0.000948893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699028 RMS 0.000436932 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00916 -0.00033 0.00163 0.01170 0.01410 Eigenvalues --- 0.01613 0.01781 0.01832 0.02010 0.02075 Eigenvalues --- 0.02303 0.02394 0.02584 0.02882 0.03442 Eigenvalues --- 0.03851 0.04737 0.05035 0.05481 0.06042 Eigenvalues --- 0.06742 0.07009 0.07193 0.07941 0.09792 Eigenvalues --- 0.11305 0.12100 0.12390 0.22156 0.24614 Eigenvalues --- 0.27048 0.30899 0.34761 0.35497 0.36346 Eigenvalues --- 0.36633 0.36693 0.36959 0.45456 0.70592 Eigenvalues --- 0.76103 0.82950 Eigenvectors required to have negative eigenvalues: R11 R12 R13 D20 D17 1 -0.47730 -0.32258 -0.27805 0.24952 0.22003 A16 A19 D7 A17 D5 1 0.21498 -0.20601 -0.17598 -0.16579 -0.16467 RFO step: Lambda0=1.912243814D-05 Lambda=-7.90562441D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.05100443 RMS(Int)= 0.00117993 Iteration 2 RMS(Cart)= 0.00121623 RMS(Int)= 0.00052667 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00052667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51768 0.00037 0.00000 0.00021 0.00028 2.51796 R2 2.08062 -0.00165 0.00000 -0.01200 -0.01234 2.06828 R3 2.07400 0.00016 0.00000 0.00073 0.00073 2.07473 R4 5.93330 -0.00029 0.00000 0.05397 0.05444 5.98773 R5 2.74768 0.00170 0.00000 0.00160 0.00151 2.74918 R6 2.08662 -0.00013 0.00000 0.00058 0.00058 2.08719 R7 2.51751 0.00078 0.00000 0.00328 0.00338 2.52088 R8 2.08681 -0.00009 0.00000 -0.00038 -0.00038 2.08643 R9 2.07688 -0.00079 0.00000 -0.00560 -0.00522 2.07165 R10 2.07454 -0.00025 0.00000 -0.00005 -0.00005 2.07450 R11 5.28119 -0.00070 0.00000 0.04649 0.04656 5.32776 R12 6.02981 0.00023 0.00000 0.17582 0.17380 6.20361 R13 4.51348 0.00067 0.00000 0.06442 0.06610 4.57958 R14 6.75557 0.00068 0.00000 0.17405 0.17386 6.92943 R15 2.07441 -0.00002 0.00000 0.00030 0.00030 2.07471 R16 2.08011 -0.00091 0.00000 -0.00345 -0.00195 2.07817 R17 2.50828 -0.00122 0.00000 -0.00256 -0.00267 2.50561 R18 2.07507 0.00077 0.00000 0.00678 0.00677 2.08184 R19 2.07419 0.00007 0.00000 -0.00015 -0.00015 2.07404 A1 2.14786 -0.00053 0.00000 0.00542 0.00534 2.15320 A2 2.12893 0.00027 0.00000 -0.00981 -0.00986 2.11907 A3 1.61216 -0.00028 0.00000 0.00197 0.00138 1.61354 A4 2.00591 0.00026 0.00000 0.00482 0.00485 2.01076 A5 2.38506 0.00001 0.00000 0.01346 0.01369 2.39876 A6 2.15443 0.00090 0.00000 0.01224 0.01195 2.16638 A7 2.11567 -0.00057 0.00000 -0.00657 -0.00643 2.10924 A8 2.01300 -0.00033 0.00000 -0.00568 -0.00554 2.00746 A9 2.15578 0.00042 0.00000 0.00651 0.00649 2.16227 A10 2.01277 -0.00016 0.00000 -0.00316 -0.00316 2.00960 A11 2.11460 -0.00025 0.00000 -0.00330 -0.00330 2.11130 A12 2.13904 0.00019 0.00000 0.00087 0.00066 2.13970 A13 2.13370 -0.00004 0.00000 -0.00168 -0.00199 2.13171 A14 1.87773 -0.00054 0.00000 -0.00680 -0.00741 1.87032 A15 2.01032 -0.00015 0.00000 0.00085 0.00136 2.01169 A16 1.38230 0.00030 0.00000 0.05028 0.05051 1.43281 A17 1.41964 -0.00002 0.00000 -0.04073 -0.04083 1.37881 A18 2.04520 0.00009 0.00000 0.01556 0.01498 2.06018 A19 1.44907 -0.00024 0.00000 -0.03852 -0.03891 1.41016 A20 1.72567 -0.00008 0.00000 0.04018 0.03883 1.76450 A21 2.20988 0.00022 0.00000 0.00215 0.00230 2.21218 A22 2.00571 -0.00041 0.00000 -0.00680 -0.00555 2.00016 A23 2.14524 -0.00006 0.00000 -0.00377 -0.00392 2.14132 A24 2.13206 0.00048 0.00000 0.01062 0.00951 2.14157 A25 2.10740 0.00012 0.00000 0.09267 0.09299 2.20039 A26 1.82506 0.00027 0.00000 -0.01515 -0.01575 1.80931 A27 0.67720 -0.00023 0.00000 -0.01249 -0.01256 0.66464 A28 2.10775 0.00000 0.00000 0.02482 0.02504 2.13279 A29 2.13004 0.00044 0.00000 -0.00181 -0.00257 2.12747 A30 2.14632 -0.00029 0.00000 0.00182 0.00224 2.14856 A31 2.00669 -0.00015 0.00000 0.00000 0.00035 2.00704 A32 2.28442 0.00005 0.00000 0.02924 0.02879 2.31321 D1 0.05645 -0.00057 0.00000 -0.00792 -0.00809 0.04836 D2 -3.09999 -0.00018 0.00000 -0.00928 -0.00921 -3.10921 D3 -3.12053 -0.00032 0.00000 0.00782 0.00743 -3.11310 D4 0.00621 0.00007 0.00000 0.00645 0.00631 0.01252 D5 0.50772 -0.00028 0.00000 -0.00583 -0.00570 0.50202 D6 -2.64872 0.00011 0.00000 -0.00720 -0.00683 -2.65555 D7 1.04985 0.00025 0.00000 -0.02944 -0.02968 1.02017 D8 -2.05864 0.00000 0.00000 -0.04388 -0.04404 -2.10268 D9 1.63311 -0.00026 0.00000 -0.03696 -0.03794 1.59517 D10 -0.89227 -0.00033 0.00000 -0.04081 -0.04106 -0.93333 D11 -2.19115 0.00041 0.00000 0.00079 0.00131 -2.18985 D12 0.95945 0.00005 0.00000 -0.00518 -0.00491 0.95454 D13 0.96449 0.00005 0.00000 0.00210 0.00239 0.96688 D14 -2.16809 -0.00032 0.00000 -0.00386 -0.00383 -2.17192 D15 0.04675 -0.00042 0.00000 -0.00745 -0.00752 0.03923 D16 -3.11248 -0.00071 0.00000 -0.00480 -0.00513 -3.11761 D17 1.58669 -0.00033 0.00000 0.05003 0.04993 1.63662 D18 -3.10436 -0.00003 0.00000 -0.00115 -0.00096 -3.10532 D19 0.01960 -0.00032 0.00000 0.00151 0.00144 0.02103 D20 -1.56442 0.00005 0.00000 0.05633 0.05649 -1.50792 D21 1.58027 -0.00053 0.00000 0.03299 0.03240 1.61267 D22 -1.54484 -0.00025 0.00000 0.03053 0.03020 -1.51465 D23 -0.23613 -0.00006 0.00000 0.01040 0.01001 -0.22611 D24 -0.54821 0.00004 0.00000 -0.03012 -0.03035 -0.57856 D25 1.56272 0.00033 0.00000 -0.01616 -0.01621 1.54651 D26 -2.66351 0.00009 0.00000 -0.01693 -0.01772 -2.68123 D27 2.08519 -0.00041 0.00000 0.04226 0.04272 2.12791 D28 -0.41490 -0.00047 0.00000 -0.01207 -0.01313 -0.42803 D29 -0.95145 -0.00024 0.00000 -0.05604 -0.05580 -1.00725 D30 1.20361 0.00027 0.00000 -0.03271 -0.03196 1.17165 D31 2.81821 -0.00010 0.00000 -0.06972 -0.06985 2.74836 D32 1.53232 0.00003 0.00000 0.03716 0.03750 1.56982 D33 -1.58986 -0.00021 0.00000 0.03408 0.03505 -1.55482 D34 -0.13476 -0.00005 0.00000 0.05334 0.05340 -0.08135 D35 -0.79918 0.00022 0.00000 0.07848 0.07903 -0.72015 D36 2.36103 -0.00005 0.00000 0.07778 0.07802 2.43904 D37 -2.49494 -0.00016 0.00000 -0.02747 -0.02766 -2.52261 D38 3.12382 0.00011 0.00000 -0.00233 -0.00203 3.12178 D39 0.00084 -0.00016 0.00000 -0.00302 -0.00305 -0.00221 D40 0.62568 0.00009 0.00000 -0.02416 -0.02501 0.60067 D41 -0.03875 0.00036 0.00000 0.00098 0.00062 -0.03813 D42 3.12146 0.00009 0.00000 0.00029 -0.00040 3.12106 D43 -0.50284 0.00007 0.00000 0.00191 0.00222 -0.50063 D44 0.75815 -0.00033 0.00000 -0.03753 -0.03813 0.72002 D45 -2.40068 -0.00008 0.00000 -0.03687 -0.03717 -2.43784 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.200857 0.001800 NO RMS Displacement 0.051017 0.001200 NO Predicted change in Energy=-2.774305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371658 1.445873 -0.162762 2 6 0 -0.951374 0.320672 -0.739561 3 6 0 -0.411804 -0.817443 -0.011538 4 6 0 0.776747 -1.367286 -0.265622 5 1 0 -1.307021 1.630918 0.914033 6 1 0 -1.796124 2.267961 -0.753844 7 1 0 -1.008768 0.189966 -1.834792 8 1 0 -1.062780 -1.215087 0.786666 9 1 0 1.458406 -0.973934 -1.028792 10 1 0 1.146561 -2.240354 0.287643 11 6 0 1.655690 1.520800 2.323659 12 1 0 1.720142 2.526645 2.758959 13 1 0 0.636575 1.111691 2.265235 14 6 0 2.718799 0.860821 1.885175 15 1 0 2.641449 -0.155614 1.467396 16 1 0 3.736327 1.270426 1.923120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332445 0.000000 3 C 2.463084 1.454805 0.000000 4 C 3.541198 2.461752 1.333994 0.000000 5 H 1.094489 2.139533 2.766327 3.837043 0.000000 6 H 1.097898 2.122673 3.462236 4.480296 1.851178 7 H 2.122422 1.104495 2.166908 2.841723 3.117905 8 H 2.842099 2.168026 1.104093 2.124696 2.859304 9 H 3.822921 2.750763 2.134708 1.096272 4.267013 10 H 4.486932 3.466315 2.131359 1.097776 4.625924 11 C 3.918257 4.197667 3.898084 3.977180 3.282808 12 H 4.389048 4.923713 4.837744 5.020038 3.656472 13 H 3.168572 3.489426 3.162966 3.545450 2.423409 14 C 4.611742 4.544356 4.026756 3.655401 4.212290 15 H 4.618138 4.243334 3.456532 2.819329 4.369018 16 H 5.520253 5.474162 5.030814 4.528491 5.155926 6 7 8 9 10 6 H 0.000000 7 H 2.471122 0.000000 8 H 3.878478 2.974749 0.000000 9 H 4.601896 2.844511 3.116155 0.000000 10 H 5.483521 3.880287 2.486239 1.853124 0.000000 11 C 4.684474 5.114995 4.151808 4.183485 4.307070 12 H 4.977030 5.831772 5.063117 5.164263 5.400062 13 H 4.045964 4.512976 3.238498 3.984451 3.925196 14 C 5.415625 5.308762 4.451568 3.666895 3.826398 15 H 5.522651 4.934364 3.912440 2.881005 2.823587 16 H 6.226494 6.148595 5.522747 4.351995 4.659104 11 12 13 14 15 11 C 0.000000 12 H 1.097891 0.000000 13 H 1.099718 1.849317 0.000000 14 C 1.325911 2.129738 2.131440 0.000000 15 H 2.124917 3.116321 2.502424 1.101663 0.000000 16 H 2.133581 2.518277 3.122612 1.097534 1.854733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545526 -1.615927 0.098737 2 6 0 -1.848417 -0.331516 0.283014 3 6 0 -1.266853 0.761821 -0.480436 4 6 0 -0.655682 1.811535 0.071025 5 1 0 -0.794605 -1.960366 -0.619167 6 1 0 -2.031673 -2.408059 0.683175 7 1 0 -2.592213 -0.028109 1.041052 8 1 0 -1.365021 0.672820 -1.576549 9 1 0 -0.513960 1.910823 1.153555 10 1 0 -0.246032 2.632095 -0.532283 11 6 0 2.277307 -0.850084 -0.291356 12 1 0 2.831257 -1.791220 -0.178367 13 1 0 1.374950 -0.922126 -0.915809 14 6 0 2.654883 0.277855 0.294503 15 1 0 2.099384 1.219278 0.157369 16 1 0 3.543643 0.352762 0.934093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9187927 1.7101324 1.2735032 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9854244367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003009 0.001721 0.005657 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764317909690E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192288 -0.000062085 -0.003019639 2 6 -0.000240133 -0.000750772 0.000115438 3 6 0.001974355 -0.000383507 0.000400460 4 6 -0.002188933 0.000869666 0.001028443 5 1 -0.000530441 -0.000506507 0.002198072 6 1 0.000104761 0.000716585 0.000422502 7 1 0.000199942 0.000132391 -0.000102997 8 1 -0.000120630 -0.000216530 0.000031689 9 1 0.000435071 -0.000473444 -0.001311715 10 1 0.000089366 0.000416655 0.000157890 11 6 0.000038810 0.001307243 -0.000596884 12 1 -0.000109317 0.000317338 -0.000004471 13 1 0.000640807 -0.000165092 0.000474034 14 6 -0.000930801 -0.002777301 0.001106899 15 1 0.000477279 0.001589522 -0.000963436 16 1 -0.000032426 -0.000014162 0.000063716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019639 RMS 0.000973429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814719 RMS 0.000391218 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00898 -0.00048 0.00164 0.01187 0.01404 Eigenvalues --- 0.01603 0.01786 0.01829 0.02009 0.02071 Eigenvalues --- 0.02304 0.02405 0.02660 0.02882 0.03416 Eigenvalues --- 0.03858 0.04679 0.05020 0.05450 0.05996 Eigenvalues --- 0.06743 0.07018 0.07169 0.07907 0.09783 Eigenvalues --- 0.11295 0.12102 0.12387 0.21854 0.24264 Eigenvalues --- 0.27068 0.30663 0.34768 0.35494 0.36336 Eigenvalues --- 0.36637 0.36687 0.36928 0.45516 0.70830 Eigenvalues --- 0.76187 0.83042 Eigenvectors required to have negative eigenvalues: R11 R12 R13 D20 D17 1 -0.47405 -0.31454 -0.27825 0.25433 0.22326 A16 A19 D7 A17 D5 1 0.21970 -0.20788 -0.17809 -0.16962 -0.16656 RFO step: Lambda0=1.110640602D-05 Lambda=-7.70590445D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04773579 RMS(Int)= 0.00100938 Iteration 2 RMS(Cart)= 0.00104671 RMS(Int)= 0.00044272 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00044272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51796 0.00031 0.00000 0.00002 -0.00004 2.51792 R2 2.06828 0.00176 0.00000 0.01057 0.01043 2.07872 R3 2.07473 0.00027 0.00000 -0.00002 -0.00002 2.07471 R4 5.98773 0.00051 0.00000 0.07776 0.07817 6.06590 R5 2.74918 0.00011 0.00000 -0.00136 -0.00166 2.74753 R6 2.08719 0.00008 0.00000 -0.00019 -0.00019 2.08700 R7 2.52088 -0.00181 0.00000 -0.00310 -0.00314 2.51775 R8 2.08643 0.00017 0.00000 0.00011 0.00011 2.08655 R9 2.07165 0.00075 0.00000 0.00515 0.00557 2.07723 R10 2.07450 -0.00022 0.00000 -0.00011 -0.00011 2.07439 R11 5.32776 -0.00015 0.00000 0.06160 0.06157 5.38933 R12 6.20361 -0.00024 0.00000 0.15260 0.15125 6.35486 R13 4.57958 -0.00006 0.00000 0.05545 0.05657 4.63614 R14 6.92943 0.00013 0.00000 0.18427 0.18415 7.11357 R15 2.07471 0.00028 0.00000 -0.00004 -0.00004 2.07467 R16 2.07817 -0.00029 0.00000 0.00463 0.00584 2.08401 R17 2.50561 0.00015 0.00000 0.00227 0.00229 2.50790 R18 2.08184 -0.00122 0.00000 -0.00789 -0.00797 2.07387 R19 2.07404 -0.00003 0.00000 0.00046 0.00046 2.07450 A1 2.15320 -0.00022 0.00000 0.00061 0.00044 2.15364 A2 2.11907 0.00065 0.00000 0.00753 0.00739 2.12646 A3 1.61354 -0.00022 0.00000 0.00538 0.00508 1.61862 A4 2.01076 -0.00043 0.00000 -0.00826 -0.00798 2.00278 A5 2.39876 -0.00041 0.00000 -0.01078 -0.01077 2.38799 A6 2.16638 0.00001 0.00000 -0.00794 -0.00822 2.15816 A7 2.10924 -0.00006 0.00000 0.00354 0.00369 2.11293 A8 2.00746 0.00006 0.00000 0.00439 0.00454 2.01200 A9 2.16227 -0.00046 0.00000 -0.00892 -0.00905 2.15322 A10 2.00960 0.00031 0.00000 0.00447 0.00453 2.01414 A11 2.11130 0.00015 0.00000 0.00444 0.00450 2.11580 A12 2.13970 0.00020 0.00000 -0.00262 -0.00274 2.13695 A13 2.13171 -0.00002 0.00000 0.00217 0.00175 2.13346 A14 1.87032 -0.00005 0.00000 -0.00888 -0.00935 1.86097 A15 2.01169 -0.00018 0.00000 0.00044 0.00099 2.01268 A16 1.43281 0.00035 0.00000 0.05244 0.05265 1.48546 A17 1.37881 -0.00022 0.00000 -0.04397 -0.04403 1.33479 A18 2.06018 -0.00057 0.00000 0.02697 0.02652 2.08670 A19 1.41016 -0.00056 0.00000 -0.04394 -0.04420 1.36596 A20 1.76450 -0.00002 0.00000 0.04180 0.04070 1.80520 A21 2.21218 -0.00023 0.00000 -0.01332 -0.01349 2.19869 A22 2.00016 0.00011 0.00000 0.00545 0.00649 2.00665 A23 2.14132 0.00036 0.00000 0.00455 0.00455 2.14587 A24 2.14157 -0.00047 0.00000 -0.01003 -0.01107 2.13050 A25 2.20039 -0.00015 0.00000 0.08614 0.08670 2.28709 A26 1.80931 0.00026 0.00000 -0.00958 -0.00978 1.79953 A27 0.66464 -0.00009 0.00000 -0.01244 -0.01261 0.65203 A28 2.13279 -0.00016 0.00000 0.02595 0.02608 2.15887 A29 2.12747 0.00029 0.00000 0.00485 0.00434 2.13181 A30 2.14856 -0.00020 0.00000 -0.00318 -0.00302 2.14554 A31 2.00704 -0.00009 0.00000 -0.00172 -0.00137 2.00567 A32 2.31321 0.00019 0.00000 0.02790 0.02756 2.34077 D1 0.04836 -0.00040 0.00000 0.00625 0.00596 0.05432 D2 -3.10921 -0.00029 0.00000 0.00616 0.00615 -3.10305 D3 -3.11310 -0.00020 0.00000 -0.00162 -0.00203 -3.11513 D4 0.01252 -0.00009 0.00000 -0.00170 -0.00184 0.01068 D5 0.50202 0.00000 0.00000 -0.00020 -0.00007 0.50195 D6 -2.65555 0.00011 0.00000 -0.00029 0.00013 -2.65542 D7 1.02017 0.00037 0.00000 -0.02670 -0.02691 0.99326 D8 -2.10268 0.00017 0.00000 -0.01944 -0.01959 -2.12228 D9 1.59517 0.00021 0.00000 -0.02649 -0.02786 1.56731 D10 -0.93333 -0.00011 0.00000 -0.03603 -0.03646 -0.96979 D11 -2.18985 -0.00038 0.00000 -0.01394 -0.01340 -2.20324 D12 0.95454 -0.00015 0.00000 -0.00959 -0.00931 0.94522 D13 0.96688 -0.00049 0.00000 -0.01386 -0.01358 0.95330 D14 -2.17192 -0.00026 0.00000 -0.00951 -0.00950 -2.18142 D15 0.03923 -0.00019 0.00000 0.00035 0.00028 0.03950 D16 -3.11761 -0.00003 0.00000 0.00004 -0.00035 -3.11796 D17 1.63662 0.00027 0.00000 0.05829 0.05816 1.69478 D18 -3.10532 -0.00043 0.00000 -0.00424 -0.00403 -3.10935 D19 0.02103 -0.00028 0.00000 -0.00456 -0.00466 0.01637 D20 -1.50792 0.00003 0.00000 0.05370 0.05385 -1.45407 D21 1.61267 0.00032 0.00000 0.03343 0.03273 1.64540 D22 -1.51465 0.00017 0.00000 0.03371 0.03331 -1.48134 D23 -0.22611 0.00016 0.00000 0.01128 0.01079 -0.21532 D24 -0.57856 0.00014 0.00000 -0.01952 -0.01977 -0.59833 D25 1.54651 0.00045 0.00000 -0.00797 -0.00801 1.53851 D26 -2.68123 0.00022 0.00000 -0.01145 -0.01239 -2.69362 D27 2.12791 -0.00008 0.00000 0.03912 0.03927 2.16718 D28 -0.42803 -0.00040 0.00000 -0.01880 -0.01941 -0.44744 D29 -1.00725 -0.00010 0.00000 -0.05401 -0.05379 -1.06103 D30 1.17165 0.00009 0.00000 -0.02499 -0.02426 1.14739 D31 2.74836 0.00008 0.00000 -0.06875 -0.06913 2.67924 D32 1.56982 0.00011 0.00000 0.03512 0.03490 1.60472 D33 -1.55482 0.00012 0.00000 0.03693 0.03687 -1.51795 D34 -0.08135 0.00035 0.00000 0.05173 0.05120 -0.03015 D35 -0.72015 0.00040 0.00000 0.07628 0.07638 -0.64377 D36 2.43904 0.00019 0.00000 0.07987 0.07966 2.51870 D37 -2.52261 0.00014 0.00000 -0.02632 -0.02680 -2.54941 D38 3.12178 0.00018 0.00000 -0.00176 -0.00163 3.12015 D39 -0.00221 -0.00003 0.00000 0.00183 0.00166 -0.00055 D40 0.60067 0.00012 0.00000 -0.02828 -0.02892 0.57174 D41 -0.03813 0.00017 0.00000 -0.00372 -0.00375 -0.04188 D42 3.12106 -0.00004 0.00000 -0.00013 -0.00047 3.12060 D43 -0.50063 -0.00028 0.00000 0.00062 0.00085 -0.49977 D44 0.72002 -0.00032 0.00000 -0.04005 -0.04071 0.67930 D45 -2.43784 -0.00013 0.00000 -0.04339 -0.04378 -2.48162 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.183389 0.001800 NO RMS Displacement 0.047784 0.001200 NO Predicted change in Energy=-2.285989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412466 1.426340 -0.195434 2 6 0 -0.985547 0.298109 -0.761287 3 6 0 -0.417183 -0.812682 -0.014953 4 6 0 0.769735 -1.350788 -0.292048 5 1 0 -1.325935 1.634078 0.881310 6 1 0 -1.859518 2.237086 -0.785511 7 1 0 -1.059033 0.144626 -1.852491 8 1 0 -1.042175 -1.198492 0.809480 9 1 0 1.421064 -0.963859 -1.088505 10 1 0 1.171621 -2.203681 0.270137 11 6 0 1.697801 1.545182 2.350270 12 1 0 1.785551 2.536706 2.813404 13 1 0 0.665617 1.173478 2.237944 14 6 0 2.747106 0.848022 1.932913 15 1 0 2.645664 -0.150752 1.489578 16 1 0 3.778866 1.212681 2.020165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332425 0.000000 3 C 2.456905 1.453929 0.000000 4 C 3.533239 2.453581 1.332334 0.000000 5 H 1.100009 2.144482 2.759665 3.831191 0.000000 6 H 1.097887 2.126980 3.460517 4.475412 1.851114 7 H 2.124510 1.104393 2.169091 2.831190 3.124639 8 H 2.834909 2.170330 1.104153 2.125929 2.847654 9 H 3.813072 2.737044 2.134132 1.099221 4.263267 10 H 4.480102 3.460658 2.130833 1.097721 4.619492 11 C 4.021007 4.293872 3.953095 4.028622 3.362846 12 H 4.529165 5.046654 4.906123 5.078220 3.772144 13 H 3.209937 3.533836 3.192621 3.575418 2.453342 14 C 4.708116 4.636142 4.069994 3.700704 4.279418 15 H 4.668501 4.295760 3.476032 2.851909 4.396499 16 H 5.648403 5.592186 5.084351 4.579581 5.247243 6 7 8 9 10 6 H 0.000000 7 H 2.481453 0.000000 8 H 3.874951 2.981667 0.000000 9 H 4.593481 2.821931 3.118484 0.000000 10 H 5.479288 3.872455 2.490419 1.856149 0.000000 11 C 4.792325 5.217748 4.172439 4.265799 4.319467 12 H 5.131130 5.965256 5.095434 5.254683 5.414461 13 H 4.080300 4.556820 3.253199 4.025440 3.941257 14 C 5.526329 5.413940 4.450727 3.764341 3.815740 15 H 5.583409 4.998145 3.893641 2.967709 2.806129 16 H 6.380642 6.288360 5.524667 4.467704 4.640243 11 12 13 14 15 11 C 0.000000 12 H 1.097868 0.000000 13 H 1.102808 1.855747 0.000000 14 C 1.327125 2.133426 2.128747 0.000000 15 H 2.124953 3.116848 2.496842 1.097445 0.000000 16 H 2.133156 2.521027 3.121103 1.097778 1.850572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606333 -1.602432 0.101665 2 6 0 -1.893265 -0.311916 0.267778 3 6 0 -1.263917 0.757443 -0.490049 4 6 0 -0.663238 1.802530 0.077484 5 1 0 -0.831874 -1.966376 -0.589550 6 1 0 -2.117824 -2.387721 0.673551 7 1 0 -2.654172 0.013080 0.999270 8 1 0 -1.318912 0.655605 -1.588119 9 1 0 -0.570937 1.909151 1.167621 10 1 0 -0.212727 2.610797 -0.513053 11 6 0 2.330839 -0.871349 -0.262610 12 1 0 2.911353 -1.796978 -0.155242 13 1 0 1.396819 -0.971912 -0.840260 14 6 0 2.704683 0.281881 0.277353 15 1 0 2.124309 1.203870 0.145109 16 1 0 3.621356 0.393547 0.870950 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9621275 1.6447766 1.2373828 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.5491017307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003292 0.001945 0.002539 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.763181043081E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501654 0.001888247 0.000148886 2 6 -0.001710296 0.000784335 0.000873409 3 6 0.000689990 -0.000679859 0.000061544 4 6 0.001340214 -0.000065329 -0.000143239 5 1 -0.000833222 -0.001674974 -0.001190993 6 1 0.000131017 0.000220583 0.000028118 7 1 0.000143579 0.000166627 0.000097357 8 1 0.000094734 0.000030136 -0.000027940 9 1 -0.000545072 -0.001315455 0.000106808 10 1 0.000205963 0.000446151 0.000054244 11 6 -0.000723017 -0.001069399 -0.002004575 12 1 -0.000171047 -0.000139512 -0.000189435 13 1 0.002074189 0.001132319 0.001144932 14 6 -0.001248637 0.001007208 0.002990525 15 1 0.000015732 -0.000763619 -0.001972788 16 1 0.000034220 0.000032543 0.000023146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990525 RMS 0.000988492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826538 RMS 0.000466643 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00890 -0.00073 0.00166 0.01197 0.01398 Eigenvalues --- 0.01579 0.01791 0.01821 0.01999 0.02065 Eigenvalues --- 0.02296 0.02410 0.02715 0.02880 0.03380 Eigenvalues --- 0.03870 0.04611 0.05015 0.05430 0.05944 Eigenvalues --- 0.06734 0.07033 0.07144 0.07877 0.09737 Eigenvalues --- 0.11266 0.12100 0.12382 0.21476 0.24047 Eigenvalues --- 0.27044 0.30368 0.34770 0.35490 0.36328 Eigenvalues --- 0.36641 0.36682 0.36897 0.45523 0.70990 Eigenvalues --- 0.76247 0.83120 Eigenvectors required to have negative eigenvalues: R11 D20 R13 R12 D17 1 -0.44959 0.27578 -0.25115 -0.24762 0.24351 A16 A19 D7 A17 D5 1 0.24131 -0.22368 -0.18938 -0.18623 -0.16473 RFO step: Lambda0=5.485057416D-05 Lambda=-1.05524352D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.03985407 RMS(Int)= 0.00116199 Iteration 2 RMS(Cart)= 0.00096195 RMS(Int)= 0.00053888 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00053888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51792 0.00003 0.00000 0.00037 0.00049 2.51841 R2 2.07872 -0.00136 0.00000 -0.01028 -0.01040 2.06831 R3 2.07471 0.00009 0.00000 0.00016 0.00016 2.07487 R4 6.06590 0.00003 0.00000 0.04969 0.04974 6.11564 R5 2.74753 0.00158 0.00000 0.00225 0.00234 2.74987 R6 2.08700 -0.00013 0.00000 0.00018 0.00018 2.08718 R7 2.51775 0.00089 0.00000 0.00402 0.00425 2.52200 R8 2.08655 -0.00009 0.00000 -0.00017 -0.00017 2.08638 R9 2.07723 -0.00090 0.00000 -0.00703 -0.00699 2.07024 R10 2.07439 -0.00024 0.00000 0.00012 0.00012 2.07451 R11 5.38933 -0.00087 0.00000 0.06639 0.06670 5.45602 R12 6.35486 -0.00035 0.00000 0.18286 0.18041 6.53526 R13 4.63614 0.00079 0.00000 0.09397 0.09626 4.73240 R14 7.11357 0.00055 0.00000 0.16498 0.16478 7.27835 R15 2.07467 -0.00022 0.00000 0.00012 0.00012 2.07479 R16 2.08401 -0.00183 0.00000 -0.00827 -0.00634 2.07766 R17 2.50790 -0.00109 0.00000 -0.00317 -0.00339 2.50452 R18 2.07387 0.00094 0.00000 0.00874 0.00890 2.08277 R19 2.07450 0.00004 0.00000 -0.00041 -0.00041 2.07408 A1 2.15364 -0.00058 0.00000 0.00566 0.00582 2.15947 A2 2.12646 0.00026 0.00000 -0.00707 -0.00710 2.11936 A3 1.61862 -0.00026 0.00000 -0.00121 -0.00212 1.61650 A4 2.00278 0.00032 0.00000 0.00167 0.00148 2.00426 A5 2.38799 -0.00008 0.00000 -0.00524 -0.00491 2.38307 A6 2.15816 0.00078 0.00000 0.01028 0.01016 2.16832 A7 2.11293 -0.00047 0.00000 -0.00551 -0.00545 2.10747 A8 2.01200 -0.00030 0.00000 -0.00478 -0.00472 2.00728 A9 2.15322 0.00068 0.00000 0.01042 0.01067 2.16389 A10 2.01414 -0.00029 0.00000 -0.00447 -0.00460 2.00954 A11 2.11580 -0.00038 0.00000 -0.00592 -0.00605 2.10975 A12 2.13695 0.00025 0.00000 0.00737 0.00757 2.14452 A13 2.13346 0.00002 0.00000 -0.00242 -0.00266 2.13080 A14 1.86097 -0.00060 0.00000 -0.01707 -0.01731 1.84365 A15 2.01268 -0.00028 0.00000 -0.00493 -0.00490 2.00777 A16 1.48546 0.00034 0.00000 0.03145 0.03162 1.51708 A17 1.33479 -0.00006 0.00000 -0.01544 -0.01547 1.31932 A18 2.08670 0.00014 0.00000 -0.01806 -0.01804 2.06866 A19 1.36596 -0.00028 0.00000 -0.02484 -0.02505 1.34091 A20 1.80520 -0.00019 0.00000 0.03448 0.03307 1.83827 A21 2.19869 0.00043 0.00000 0.00568 0.00549 2.20419 A22 2.00665 -0.00051 0.00000 -0.00476 -0.00348 2.00316 A23 2.14587 -0.00012 0.00000 -0.00654 -0.00678 2.13910 A24 2.13050 0.00063 0.00000 0.01139 0.01033 2.14083 A25 2.28709 0.00030 0.00000 0.08067 0.08089 2.36798 A26 1.79953 0.00011 0.00000 -0.01055 -0.01101 1.78852 A27 0.65203 -0.00020 0.00000 -0.02066 -0.02052 0.63150 A28 2.15887 0.00002 0.00000 0.02339 0.02326 2.18213 A29 2.13181 0.00024 0.00000 -0.00483 -0.00573 2.12607 A30 2.14554 -0.00012 0.00000 0.00214 0.00244 2.14798 A31 2.00567 -0.00011 0.00000 0.00273 0.00333 2.00900 A32 2.34077 -0.00005 0.00000 0.02936 0.02900 2.36977 D1 0.05432 -0.00061 0.00000 -0.00809 -0.00821 0.04611 D2 -3.10305 -0.00022 0.00000 -0.00905 -0.00908 -3.11214 D3 -3.11513 -0.00043 0.00000 0.00396 0.00380 -3.11133 D4 0.01068 -0.00004 0.00000 0.00299 0.00293 0.01361 D5 0.50195 -0.00026 0.00000 0.02422 0.02428 0.52623 D6 -2.65542 0.00013 0.00000 0.02325 0.02341 -2.63201 D7 0.99326 0.00028 0.00000 -0.00521 -0.00513 0.98812 D8 -2.12228 0.00011 0.00000 -0.01635 -0.01630 -2.13857 D9 1.56731 -0.00034 0.00000 -0.06045 -0.06116 1.50615 D10 -0.96979 -0.00028 0.00000 -0.03410 -0.03418 -1.00398 D11 -2.20324 0.00025 0.00000 -0.02590 -0.02574 -2.22899 D12 0.94522 0.00000 0.00000 -0.03001 -0.02992 0.91530 D13 0.95330 -0.00012 0.00000 -0.02497 -0.02490 0.92840 D14 -2.18142 -0.00037 0.00000 -0.02908 -0.02908 -2.21050 D15 0.03950 -0.00029 0.00000 -0.00554 -0.00560 0.03391 D16 -3.11796 -0.00060 0.00000 -0.00486 -0.00491 -3.12287 D17 1.69478 -0.00017 0.00000 0.02463 0.02463 1.71942 D18 -3.10935 -0.00003 0.00000 -0.00118 -0.00118 -3.11053 D19 0.01637 -0.00034 0.00000 -0.00051 -0.00050 0.01587 D20 -1.45407 0.00009 0.00000 0.02898 0.02905 -1.42502 D21 1.64540 -0.00058 0.00000 0.00970 0.00968 1.65509 D22 -1.48134 -0.00029 0.00000 0.00906 0.00904 -1.47230 D23 -0.21532 -0.00011 0.00000 0.00921 0.00896 -0.20636 D24 -0.59833 0.00009 0.00000 -0.00998 -0.00998 -0.60831 D25 1.53851 0.00040 0.00000 0.00564 0.00561 1.54412 D26 -2.69362 0.00001 0.00000 -0.00606 -0.00632 -2.69995 D27 2.16718 -0.00051 0.00000 0.01106 0.01158 2.17876 D28 -0.44744 -0.00065 0.00000 -0.04878 -0.04984 -0.49727 D29 -1.06103 0.00000 0.00000 -0.03025 -0.03025 -1.09129 D30 1.14739 0.00039 0.00000 -0.00942 -0.00917 1.13822 D31 2.67924 0.00002 0.00000 -0.05062 -0.05088 2.62835 D32 1.60472 0.00000 0.00000 0.03930 0.03974 1.64446 D33 -1.51795 -0.00021 0.00000 0.03438 0.03536 -1.48259 D34 -0.03015 0.00000 0.00000 0.05175 0.05204 0.02189 D35 -0.64377 0.00028 0.00000 0.08382 0.08404 -0.55974 D36 2.51870 0.00004 0.00000 0.08143 0.08154 2.60025 D37 -2.54941 -0.00019 0.00000 -0.03098 -0.03079 -2.58020 D38 3.12015 0.00009 0.00000 0.00109 0.00120 3.12136 D39 -0.00055 -0.00015 0.00000 -0.00130 -0.00129 -0.00184 D40 0.57174 0.00003 0.00000 -0.02562 -0.02602 0.54572 D41 -0.04188 0.00031 0.00000 0.00645 0.00597 -0.03591 D42 3.12060 0.00007 0.00000 0.00406 0.00348 3.12407 D43 -0.49977 0.00011 0.00000 -0.00183 -0.00195 -0.50173 D44 0.67930 -0.00029 0.00000 -0.04059 -0.04104 0.63826 D45 -2.48162 -0.00007 0.00000 -0.03838 -0.03874 -2.52035 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.166739 0.001800 NO RMS Displacement 0.039933 0.001200 NO Predicted change in Energy=-3.083762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455907 1.415983 -0.205491 2 6 0 -1.006346 0.294136 -0.767098 3 6 0 -0.415214 -0.811385 -0.028252 4 6 0 0.768533 -1.354724 -0.319185 5 1 0 -1.384913 1.630237 0.865487 6 1 0 -1.919854 2.210312 -0.804939 7 1 0 -1.078620 0.140694 -1.858487 8 1 0 -1.021337 -1.190560 0.813057 9 1 0 1.409236 -0.986367 -1.127877 10 1 0 1.177532 -2.200255 0.249083 11 6 0 1.733908 1.570091 2.358560 12 1 0 1.844220 2.550770 2.839759 13 1 0 0.694420 1.245580 2.207064 14 6 0 2.773347 0.842816 1.974966 15 1 0 2.648868 -0.148640 1.509925 16 1 0 3.813296 1.167368 2.108400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332685 0.000000 3 C 2.464879 1.455166 0.000000 4 C 3.554980 2.463648 1.334585 0.000000 5 H 1.094504 2.143318 2.774996 3.866622 0.000000 6 H 1.097973 2.123125 3.463790 4.491422 1.847424 7 H 2.121580 1.104490 2.167100 2.831555 3.119709 8 H 2.832024 2.168280 1.104065 2.124278 2.844615 9 H 3.851120 2.757695 2.137384 1.095523 4.315945 10 H 4.496534 3.467554 2.131364 1.097785 4.649596 11 C 4.095489 4.348194 3.998378 4.081276 3.458313 12 H 4.631644 5.121283 4.963327 5.137014 3.895180 13 H 3.236258 3.555768 3.234042 3.626156 2.504279 14 C 4.792651 4.701706 4.112929 3.756539 4.375168 15 H 4.715917 4.329142 3.491965 2.887203 4.455456 16 H 5.760243 5.679786 5.134301 4.639472 5.364742 6 7 8 9 10 6 H 0.000000 7 H 2.470011 0.000000 8 H 3.871845 2.985409 0.000000 9 H 4.626650 2.827275 3.117147 0.000000 10 H 5.491618 3.874548 2.484467 1.850198 0.000000 11 C 4.875202 5.266590 4.195373 4.335451 4.356026 12 H 5.250523 6.035311 5.129960 5.333168 5.452368 13 H 4.103328 4.570902 3.289659 4.076074 3.992601 14 C 5.623527 5.479597 4.459179 3.851538 3.845202 15 H 5.638837 5.032304 3.878354 3.032569 2.821999 16 H 6.514928 6.381308 5.532759 4.570730 4.663175 11 12 13 14 15 11 C 0.000000 12 H 1.097931 0.000000 13 H 1.099452 1.850909 0.000000 14 C 1.325333 2.127969 2.130264 0.000000 15 H 2.123999 3.114921 2.499944 1.102154 0.000000 16 H 2.132750 2.515144 3.121417 1.097558 1.856325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652876 -1.603698 0.093524 2 6 0 -1.914297 -0.307630 0.260601 3 6 0 -1.266890 0.760929 -0.485422 4 6 0 -0.675108 1.814154 0.081702 5 1 0 -0.892961 -1.986580 -0.594859 6 1 0 -2.189767 -2.374077 0.662565 7 1 0 -2.673802 0.025824 0.989888 8 1 0 -1.295298 0.650170 -1.583550 9 1 0 -0.603024 1.942564 1.167282 10 1 0 -0.210584 2.611931 -0.512352 11 6 0 2.366499 -0.888871 -0.233088 12 1 0 2.969393 -1.800181 -0.125921 13 1 0 1.413793 -1.026584 -0.764293 14 6 0 2.750306 0.281850 0.255392 15 1 0 2.144159 1.192987 0.124406 16 1 0 3.692285 0.423548 0.800580 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9469093 1.5988117 1.2055732 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1081675041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002185 0.000580 0.001722 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761821648690E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043293 -0.000116009 -0.002887401 2 6 0.000058762 -0.001041587 0.000523476 3 6 0.002420525 0.000048252 -0.000022354 4 6 -0.002945458 0.000996920 0.001578671 5 1 -0.000085962 -0.001033896 0.002224027 6 1 0.000179550 0.000666599 0.000069436 7 1 0.000272087 0.000169361 -0.000166397 8 1 -0.000062906 -0.000123809 0.000160583 9 1 0.000345592 0.000018862 -0.001662371 10 1 -0.000054258 0.000258374 0.000243981 11 6 -0.000259425 0.001728722 -0.000292874 12 1 -0.000376767 0.000377050 -0.000012961 13 1 0.000344363 -0.000041762 0.000533100 14 6 -0.000755501 -0.003606286 0.000382717 15 1 0.000982345 0.001843199 -0.000600740 16 1 -0.000019654 -0.000143990 -0.000070894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606286 RMS 0.001115541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722087 RMS 0.000504181 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00897 -0.00090 0.00170 0.01200 0.01388 Eigenvalues --- 0.01548 0.01791 0.01822 0.01984 0.02056 Eigenvalues --- 0.02291 0.02413 0.02773 0.02886 0.03329 Eigenvalues --- 0.03853 0.04556 0.04964 0.05380 0.05891 Eigenvalues --- 0.06697 0.07023 0.07113 0.07835 0.09722 Eigenvalues --- 0.11248 0.12102 0.12375 0.20924 0.23839 Eigenvalues --- 0.27191 0.30141 0.34780 0.35485 0.36320 Eigenvalues --- 0.36647 0.36678 0.36874 0.45589 0.71162 Eigenvalues --- 0.76265 0.83183 Eigenvectors required to have negative eigenvalues: R11 D20 R12 R13 D17 1 -0.45633 0.27040 -0.26549 -0.25965 0.23736 A16 A19 D7 A17 D5 1 0.23596 -0.21788 -0.18757 -0.18318 -0.16843 RFO step: Lambda0=6.699397894D-06 Lambda=-1.22464228D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.03864057 RMS(Int)= 0.00104103 Iteration 2 RMS(Cart)= 0.00093401 RMS(Int)= 0.00047283 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00047283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51841 -0.00024 0.00000 0.00021 0.00020 2.51861 R2 2.06831 0.00160 0.00000 0.01054 0.01067 2.07898 R3 2.07487 0.00037 0.00000 0.00012 0.00012 2.07498 R4 6.11564 0.00054 0.00000 0.06796 0.06799 6.18364 R5 2.74987 -0.00067 0.00000 -0.00277 -0.00304 2.74682 R6 2.08718 0.00012 0.00000 -0.00012 -0.00012 2.08707 R7 2.52200 -0.00272 0.00000 -0.00381 -0.00376 2.51824 R8 2.08638 0.00020 0.00000 -0.00009 -0.00009 2.08629 R9 2.07024 0.00119 0.00000 0.00806 0.00851 2.07875 R10 2.07451 -0.00009 0.00000 -0.00038 -0.00038 2.07414 R11 5.45602 -0.00003 0.00000 0.06728 0.06731 5.52333 R12 6.53526 -0.00041 0.00000 0.15865 0.15715 6.69242 R13 4.73240 -0.00019 0.00000 0.07788 0.07946 4.81186 R14 7.27835 -0.00007 0.00000 0.18248 0.18230 7.46065 R15 2.07479 0.00029 0.00000 -0.00003 -0.00003 2.07476 R16 2.07766 -0.00017 0.00000 0.00712 0.00851 2.08618 R17 2.50452 0.00106 0.00000 0.00363 0.00361 2.50813 R18 2.08277 -0.00161 0.00000 -0.01174 -0.01178 2.07099 R19 2.07408 -0.00007 0.00000 0.00073 0.00073 2.07481 A1 2.15947 -0.00046 0.00000 -0.00373 -0.00373 2.15574 A2 2.11936 0.00053 0.00000 0.00745 0.00718 2.12654 A3 1.61650 -0.00024 0.00000 -0.00173 -0.00241 1.61409 A4 2.00426 -0.00007 0.00000 -0.00382 -0.00358 2.00068 A5 2.38307 -0.00029 0.00000 -0.02029 -0.01996 2.36312 A6 2.16832 -0.00005 0.00000 -0.00900 -0.00934 2.15898 A7 2.10747 -0.00004 0.00000 0.00333 0.00350 2.11097 A8 2.00728 0.00009 0.00000 0.00572 0.00589 2.01317 A9 2.16389 -0.00068 0.00000 -0.01291 -0.01297 2.15093 A10 2.00954 0.00042 0.00000 0.00669 0.00672 2.01625 A11 2.10975 0.00026 0.00000 0.00622 0.00625 2.11600 A12 2.14452 -0.00007 0.00000 -0.00980 -0.00964 2.13489 A13 2.13080 -0.00001 0.00000 0.00332 0.00283 2.13363 A14 1.84365 0.00015 0.00000 -0.01948 -0.01967 1.82398 A15 2.00777 0.00009 0.00000 0.00651 0.00682 2.01460 A16 1.51708 0.00042 0.00000 0.05298 0.05316 1.57024 A17 1.31932 -0.00029 0.00000 -0.02992 -0.02994 1.28937 A18 2.06866 -0.00043 0.00000 -0.00292 -0.00294 2.06572 A19 1.34091 -0.00065 0.00000 -0.04596 -0.04605 1.29487 A20 1.83827 -0.00010 0.00000 0.03447 0.03315 1.87142 A21 2.20419 -0.00056 0.00000 -0.01550 -0.01580 2.18839 A22 2.00316 -0.00012 0.00000 0.00269 0.00393 2.00709 A23 2.13910 0.00070 0.00000 0.00826 0.00828 2.14738 A24 2.14083 -0.00059 0.00000 -0.01096 -0.01222 2.12861 A25 2.36798 -0.00033 0.00000 0.07333 0.07389 2.44187 A26 1.78852 0.00006 0.00000 -0.00531 -0.00561 1.78291 A27 0.63150 0.00010 0.00000 -0.01056 -0.01063 0.62087 A28 2.18213 -0.00018 0.00000 0.02094 0.02108 2.20321 A29 2.12607 0.00022 0.00000 0.00924 0.00862 2.13470 A30 2.14798 -0.00002 0.00000 -0.00331 -0.00311 2.14487 A31 2.00900 -0.00019 0.00000 -0.00598 -0.00556 2.00344 A32 2.36977 0.00004 0.00000 0.02194 0.02160 2.39137 D1 0.04611 -0.00036 0.00000 0.00342 0.00318 0.04929 D2 -3.11214 -0.00033 0.00000 0.00735 0.00741 -3.10473 D3 -3.11133 -0.00015 0.00000 -0.00414 -0.00466 -3.11599 D4 0.01361 -0.00012 0.00000 -0.00021 -0.00043 0.01318 D5 0.52623 0.00002 0.00000 0.02350 0.02342 0.54965 D6 -2.63201 0.00005 0.00000 0.02743 0.02764 -2.60437 D7 0.98812 0.00057 0.00000 -0.00441 -0.00451 0.98361 D8 -2.13857 0.00037 0.00000 0.00262 0.00272 -2.13585 D9 1.50615 0.00022 0.00000 -0.04926 -0.05038 1.45577 D10 -1.00398 -0.00002 0.00000 -0.03089 -0.03163 -1.03561 D11 -2.22899 -0.00068 0.00000 -0.04439 -0.04395 -2.27293 D12 0.91530 -0.00030 0.00000 -0.04375 -0.04358 0.87172 D13 0.92840 -0.00071 0.00000 -0.04811 -0.04795 0.88045 D14 -2.21050 -0.00033 0.00000 -0.04747 -0.04758 -2.25808 D15 0.03391 -0.00011 0.00000 -0.00346 -0.00365 0.03026 D16 -3.12287 0.00021 0.00000 -0.00117 -0.00159 -3.12447 D17 1.71942 0.00048 0.00000 0.04558 0.04538 1.76480 D18 -3.11053 -0.00051 0.00000 -0.00414 -0.00404 -3.11457 D19 0.01587 -0.00019 0.00000 -0.00185 -0.00198 0.01389 D20 -1.42502 0.00008 0.00000 0.04491 0.04499 -1.38003 D21 1.65509 0.00057 0.00000 0.01911 0.01837 1.67345 D22 -1.47230 0.00027 0.00000 0.01698 0.01646 -1.45584 D23 -0.20636 0.00013 0.00000 0.00891 0.00846 -0.19790 D24 -0.60831 0.00025 0.00000 -0.00635 -0.00649 -0.61479 D25 1.54412 0.00031 0.00000 -0.00306 -0.00322 1.54089 D26 -2.69995 0.00033 0.00000 -0.00723 -0.00800 -2.70795 D27 2.17876 -0.00017 0.00000 0.01248 0.01249 2.19124 D28 -0.49727 -0.00048 0.00000 -0.05054 -0.05108 -0.54835 D29 -1.09129 -0.00022 0.00000 -0.04961 -0.04942 -1.14071 D30 1.13822 0.00002 0.00000 -0.01588 -0.01529 1.12293 D31 2.62835 0.00000 0.00000 -0.06563 -0.06608 2.56228 D32 1.64446 0.00025 0.00000 0.04015 0.04002 1.68447 D33 -1.48259 0.00030 0.00000 0.04070 0.04061 -1.44198 D34 0.02189 0.00033 0.00000 0.05216 0.05153 0.07343 D35 -0.55974 0.00027 0.00000 0.07504 0.07503 -0.48471 D36 2.60025 0.00005 0.00000 0.07830 0.07797 2.67822 D37 -2.58020 0.00024 0.00000 -0.02544 -0.02592 -2.60612 D38 3.12136 0.00018 0.00000 -0.00256 -0.00242 3.11893 D39 -0.00184 -0.00004 0.00000 0.00070 0.00052 -0.00133 D40 0.54572 0.00018 0.00000 -0.02611 -0.02661 0.51911 D41 -0.03591 0.00012 0.00000 -0.00322 -0.00312 -0.03903 D42 3.12407 -0.00010 0.00000 0.00003 -0.00018 3.12390 D43 -0.50173 -0.00026 0.00000 0.00218 0.00251 -0.49922 D44 0.63826 -0.00040 0.00000 -0.03958 -0.04019 0.59807 D45 -2.52035 -0.00019 0.00000 -0.04258 -0.04290 -2.56325 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.139928 0.001800 NO RMS Displacement 0.038759 0.001200 NO Predicted change in Energy=-3.386694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493276 1.394974 -0.226154 2 6 0 -1.020643 0.279709 -0.782150 3 6 0 -0.416368 -0.804864 -0.026253 4 6 0 0.758004 -1.349693 -0.342190 5 1 0 -1.427031 1.612345 0.850269 6 1 0 -1.965552 2.185370 -0.824410 7 1 0 -1.079048 0.120225 -1.873441 8 1 0 -0.998338 -1.162003 0.841284 9 1 0 1.364201 -0.991459 -1.187324 10 1 0 1.192002 -2.179037 0.230983 11 6 0 1.768837 1.595597 2.376112 12 1 0 1.894005 2.563431 2.879149 13 1 0 0.722401 1.303599 2.180083 14 6 0 2.791445 0.832956 2.009743 15 1 0 2.652363 -0.140947 1.526827 16 1 0 3.838164 1.115853 2.182446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332791 0.000000 3 C 2.457434 1.453557 0.000000 4 C 3.551750 2.451959 1.332593 0.000000 5 H 1.100148 2.146128 2.762722 3.869109 0.000000 6 H 1.098034 2.127482 3.461000 4.488537 1.850112 7 H 2.123706 1.104428 2.169571 2.807161 3.125078 8 H 2.814698 2.171306 1.104019 2.126164 2.807288 9 H 3.845008 2.732676 2.133854 1.100027 4.326957 10 H 4.493690 3.459432 2.131051 1.097585 4.649455 11 C 4.177729 4.414451 4.038403 4.133483 3.541475 12 H 4.741505 5.207271 5.012445 5.194234 4.006269 13 H 3.272239 3.586276 3.257351 3.661023 2.546328 14 C 4.865586 4.757390 4.137366 3.798740 4.443801 15 H 4.755872 4.358819 3.502850 2.922822 4.491461 16 H 5.856920 5.752910 5.164161 4.684025 5.453758 6 7 8 9 10 6 H 0.000000 7 H 2.480157 0.000000 8 H 3.861987 3.003391 0.000000 9 H 4.616406 2.770571 3.118642 0.000000 10 H 5.489267 3.856537 2.490866 1.857845 0.000000 11 C 4.953467 5.324084 4.197299 4.422066 4.379747 12 H 5.362411 6.115179 5.137841 5.427167 5.476915 13 H 4.126692 4.590931 3.291279 4.125364 4.018491 14 C 5.700041 5.528817 4.439326 3.948006 3.846337 15 H 5.680247 5.055044 3.852291 3.122395 2.822354 16 H 6.623305 6.451393 5.511723 4.681518 4.654749 11 12 13 14 15 11 C 0.000000 12 H 1.097914 0.000000 13 H 1.103956 1.857021 0.000000 14 C 1.327243 2.134435 2.128724 0.000000 15 H 2.125438 3.117297 2.497641 1.095918 0.000000 16 H 2.133020 2.522029 3.121415 1.097943 1.848108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698165 -1.596338 0.089051 2 6 0 -1.937140 -0.295835 0.256125 3 6 0 -1.262012 0.750997 -0.492989 4 6 0 -0.694179 1.810550 0.082090 5 1 0 -0.936010 -1.990352 -0.599570 6 1 0 -2.243423 -2.362963 0.655319 7 1 0 -2.689391 0.054395 0.984974 8 1 0 -1.248011 0.618236 -1.588907 9 1 0 -0.675857 1.948140 1.173324 10 1 0 -0.202091 2.599748 -0.500755 11 6 0 2.411059 -0.902543 -0.204798 12 1 0 3.034998 -1.800339 -0.104408 13 1 0 1.434505 -1.065328 -0.693227 14 6 0 2.783874 0.291121 0.239893 15 1 0 2.160450 1.183725 0.114843 16 1 0 3.744212 0.467026 0.742174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9702627 1.5558580 1.1809272 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.8012810070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003023 0.001414 0.000544 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760227463134E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223612 0.001738291 0.000333925 2 6 -0.001815145 0.000958205 0.000819030 3 6 0.000744714 -0.000294106 0.000231919 4 6 0.001325186 0.000044195 -0.000746016 5 1 -0.000556101 -0.001901527 -0.001308113 6 1 0.000257045 0.000155790 -0.000036427 7 1 0.000171765 0.000166871 0.000082415 8 1 0.000140681 0.000089657 0.000045637 9 1 -0.000622101 -0.001496942 0.000717201 10 1 0.000256177 0.000416614 -0.000053377 11 6 -0.001414595 -0.001628590 -0.002246936 12 1 -0.000130328 -0.000216721 -0.000352634 13 1 0.002688860 0.001294711 0.001427589 14 6 -0.001094074 0.002056994 0.003335239 15 1 -0.000200408 -0.001522101 -0.002271091 16 1 0.000024712 0.000138658 0.000021639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335239 RMS 0.001165515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189712 RMS 0.000546710 Search for a saddle point. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00915 -0.00129 0.00177 0.01197 0.01377 Eigenvalues --- 0.01521 0.01789 0.01815 0.01966 0.02051 Eigenvalues --- 0.02281 0.02418 0.02800 0.02900 0.03281 Eigenvalues --- 0.03851 0.04492 0.04925 0.05333 0.05834 Eigenvalues --- 0.06653 0.07020 0.07086 0.07804 0.09646 Eigenvalues --- 0.11209 0.12102 0.12366 0.20457 0.23826 Eigenvalues --- 0.27288 0.29801 0.34783 0.35480 0.36313 Eigenvalues --- 0.36652 0.36676 0.36847 0.45590 0.71266 Eigenvalues --- 0.76274 0.83236 Eigenvectors required to have negative eigenvalues: R11 D20 A16 D17 A19 1 0.41877 -0.28955 -0.26076 -0.25498 0.23675 R13 A17 D7 R12 D29 1 0.20630 0.19513 0.18753 0.17443 0.17027 RFO step: Lambda0=8.006033877D-05 Lambda=-1.62237761D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03536924 RMS(Int)= 0.00127787 Iteration 2 RMS(Cart)= 0.00097033 RMS(Int)= 0.00052375 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00052374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51861 -0.00032 0.00000 0.00042 0.00051 2.51911 R2 2.07898 -0.00159 0.00000 -0.00873 -0.00835 2.07063 R3 2.07498 0.00002 0.00000 -0.00019 -0.00019 2.07479 R4 6.18364 0.00014 0.00000 0.03954 0.03871 6.22234 R5 2.74682 0.00148 0.00000 0.00187 0.00207 2.74889 R6 2.08707 -0.00011 0.00000 -0.00005 -0.00005 2.08702 R7 2.51824 0.00096 0.00000 0.00374 0.00398 2.52222 R8 2.08629 -0.00007 0.00000 -0.00006 -0.00006 2.08624 R9 2.07875 -0.00137 0.00000 -0.00983 -0.00994 2.06881 R10 2.07414 -0.00024 0.00000 0.00026 0.00026 2.07440 R11 5.52333 -0.00104 0.00000 0.08071 0.08106 5.60439 R12 6.69242 -0.00072 0.00000 0.18006 0.17795 6.87037 R13 4.81186 0.00097 0.00000 0.12129 0.12391 4.93577 R14 7.46065 0.00058 0.00000 0.15040 0.15031 7.61096 R15 2.07476 -0.00037 0.00000 0.00000 0.00000 2.07476 R16 2.08618 -0.00219 0.00000 -0.01046 -0.00873 2.07745 R17 2.50813 -0.00140 0.00000 -0.00314 -0.00335 2.50477 R18 2.07099 0.00163 0.00000 0.01243 0.01265 2.08363 R19 2.07481 0.00006 0.00000 -0.00057 -0.00057 2.07424 A1 2.15574 -0.00056 0.00000 0.00451 0.00415 2.15989 A2 2.12654 0.00015 0.00000 -0.00697 -0.00720 2.11934 A3 1.61409 -0.00020 0.00000 -0.00759 -0.00876 1.60533 A4 2.00068 0.00041 0.00000 0.00264 0.00319 2.00388 A5 2.36312 -0.00008 0.00000 -0.01876 -0.01920 2.34391 A6 2.15898 0.00069 0.00000 0.00766 0.00730 2.16628 A7 2.11097 -0.00042 0.00000 -0.00432 -0.00414 2.10684 A8 2.01317 -0.00028 0.00000 -0.00336 -0.00318 2.00999 A9 2.15093 0.00079 0.00000 0.01033 0.01073 2.16166 A10 2.01625 -0.00034 0.00000 -0.00383 -0.00404 2.01222 A11 2.11600 -0.00044 0.00000 -0.00649 -0.00669 2.10931 A12 2.13489 0.00032 0.00000 0.01207 0.01233 2.14721 A13 2.13363 0.00004 0.00000 -0.00223 -0.00233 2.13130 A14 1.82398 -0.00064 0.00000 -0.02605 -0.02608 1.79790 A15 2.01460 -0.00036 0.00000 -0.00985 -0.01002 2.00458 A16 1.57024 0.00031 0.00000 0.01510 0.01529 1.58552 A17 1.28937 -0.00007 0.00000 0.00739 0.00742 1.29679 A18 2.06572 0.00023 0.00000 -0.04658 -0.04621 2.01951 A19 1.29487 -0.00016 0.00000 -0.01232 -0.01244 1.28242 A20 1.87142 -0.00021 0.00000 0.02763 0.02659 1.89801 A21 2.18839 0.00055 0.00000 0.00488 0.00411 2.19250 A22 2.00709 -0.00051 0.00000 -0.00327 -0.00215 2.00494 A23 2.14738 -0.00026 0.00000 -0.00814 -0.00821 2.13917 A24 2.12861 0.00077 0.00000 0.01148 0.01042 2.13902 A25 2.44187 0.00032 0.00000 0.06383 0.06376 2.50563 A26 1.78291 -0.00003 0.00000 -0.00522 -0.00572 1.77719 A27 0.62087 -0.00021 0.00000 -0.02453 -0.02425 0.59661 A28 2.20321 0.00011 0.00000 0.01937 0.01912 2.22233 A29 2.13470 0.00005 0.00000 -0.00699 -0.00785 2.12685 A30 2.14487 -0.00005 0.00000 0.00171 0.00196 2.14683 A31 2.00344 0.00000 0.00000 0.00530 0.00591 2.00935 A32 2.39137 -0.00015 0.00000 0.02675 0.02644 2.41781 D1 0.04929 -0.00057 0.00000 -0.00684 -0.00695 0.04234 D2 -3.10473 -0.00022 0.00000 -0.00825 -0.00828 -3.11301 D3 -3.11599 -0.00043 0.00000 0.00282 0.00267 -3.11332 D4 0.01318 -0.00008 0.00000 0.00142 0.00134 0.01452 D5 0.54965 -0.00023 0.00000 0.05193 0.05205 0.60170 D6 -2.60437 0.00012 0.00000 0.05052 0.05072 -2.55365 D7 0.98361 0.00032 0.00000 0.01897 0.01881 1.00242 D8 -2.13585 0.00019 0.00000 0.01006 0.00990 -2.12596 D9 1.45577 -0.00037 0.00000 -0.07783 -0.07798 1.37779 D10 -1.03561 -0.00023 0.00000 -0.02439 -0.02486 -1.06046 D11 -2.27293 0.00011 0.00000 -0.05718 -0.05704 -2.32997 D12 0.87172 -0.00007 0.00000 -0.06018 -0.06008 0.81164 D13 0.88045 -0.00021 0.00000 -0.05584 -0.05576 0.82469 D14 -2.25808 -0.00040 0.00000 -0.05884 -0.05881 -2.31689 D15 0.03026 -0.00014 0.00000 -0.00221 -0.00221 0.02805 D16 -3.12447 -0.00053 0.00000 -0.00391 -0.00390 -3.12837 D17 1.76480 -0.00007 0.00000 0.00310 0.00310 1.76790 D18 -3.11457 0.00006 0.00000 0.00097 0.00100 -3.11357 D19 0.01389 -0.00034 0.00000 -0.00074 -0.00069 0.01321 D20 -1.38003 0.00012 0.00000 0.00628 0.00632 -1.37371 D21 1.67345 -0.00069 0.00000 -0.01113 -0.01103 1.66243 D22 -1.45584 -0.00032 0.00000 -0.00958 -0.00949 -1.46533 D23 -0.19790 -0.00019 0.00000 0.00776 0.00766 -0.19024 D24 -0.61479 0.00008 0.00000 0.00988 0.00984 -0.60496 D25 1.54089 0.00041 0.00000 0.02275 0.02277 1.56367 D26 -2.70795 -0.00007 0.00000 0.00644 0.00650 -2.70145 D27 2.19124 -0.00063 0.00000 -0.01814 -0.01757 2.17367 D28 -0.54835 -0.00074 0.00000 -0.07806 -0.07865 -0.62699 D29 -1.14071 0.00018 0.00000 -0.00786 -0.00794 -1.14866 D30 1.12293 0.00051 0.00000 0.00879 0.00886 1.13179 D31 2.56228 0.00015 0.00000 -0.03271 -0.03294 2.52934 D32 1.68447 -0.00002 0.00000 0.04143 0.04178 1.72625 D33 -1.44198 -0.00018 0.00000 0.03675 0.03738 -1.40459 D34 0.07343 -0.00005 0.00000 0.04607 0.04630 0.11973 D35 -0.48471 0.00028 0.00000 0.07888 0.07874 -0.40597 D36 2.67822 0.00005 0.00000 0.07738 0.07724 2.75546 D37 -2.60612 -0.00022 0.00000 -0.03102 -0.03061 -2.63673 D38 3.11893 0.00011 0.00000 0.00178 0.00183 3.12077 D39 -0.00133 -0.00012 0.00000 0.00028 0.00034 -0.00099 D40 0.51911 -0.00005 0.00000 -0.02590 -0.02581 0.49330 D41 -0.03903 0.00028 0.00000 0.00690 0.00664 -0.03239 D42 3.12390 0.00005 0.00000 0.00540 0.00514 3.12903 D43 -0.49922 0.00024 0.00000 -0.00550 -0.00570 -0.50492 D44 0.59807 -0.00022 0.00000 -0.03891 -0.03922 0.55885 D45 -2.56325 -0.00001 0.00000 -0.03756 -0.03786 -2.60111 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.149049 0.001800 NO RMS Displacement 0.035510 0.001200 NO Predicted change in Energy=-4.275712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531078 1.383682 -0.221638 2 6 0 -1.021399 0.287722 -0.783904 3 6 0 -0.413618 -0.804109 -0.039246 4 6 0 0.749643 -1.370610 -0.366849 5 1 0 -1.505904 1.583300 0.855459 6 1 0 -2.003603 2.169869 -0.825034 7 1 0 -1.050585 0.150040 -1.879301 8 1 0 -0.984356 -1.150552 0.839973 9 1 0 1.356920 -1.038826 -1.215169 10 1 0 1.176515 -2.201980 0.208997 11 6 0 1.796469 1.621881 2.375576 12 1 0 1.936706 2.581340 2.890542 13 1 0 0.751093 1.365616 2.151837 14 6 0 2.810892 0.838387 2.038007 15 1 0 2.655487 -0.132083 1.538218 16 1 0 3.857988 1.092377 2.247507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333058 0.000000 3 C 2.463415 1.454651 0.000000 4 C 3.578952 2.461826 1.334699 0.000000 5 H 1.095728 2.144942 2.773682 3.912430 0.000000 6 H 1.097932 2.123415 3.462667 4.508357 1.848195 7 H 2.121459 1.104402 2.168393 2.800126 3.120971 8 H 2.801476 2.169557 1.103989 2.124052 2.783199 9 H 3.898228 2.757194 2.138385 1.094766 4.399865 10 H 4.513700 3.466309 2.131711 1.097723 4.684190 11 C 4.227863 4.438769 4.074466 4.191866 3.635644 12 H 4.810985 5.245247 5.056575 5.257150 4.121797 13 H 3.292722 3.594740 3.296226 3.718967 2.611899 14 C 4.925043 4.790915 4.172557 3.861573 4.537405 15 H 4.787689 4.368979 3.515596 2.965716 4.552568 16 H 5.934945 5.800460 5.203126 4.750050 5.563285 6 7 8 9 10 6 H 0.000000 7 H 2.469702 0.000000 8 H 3.851792 3.015025 0.000000 9 H 4.662729 2.765964 3.117317 0.000000 10 H 5.504129 3.853954 2.484552 1.847626 0.000000 11 C 4.998474 5.326913 4.216331 4.490659 4.438505 12 H 5.431469 6.130785 5.163764 5.504418 5.536129 13 H 4.134844 4.579709 3.326240 4.181519 4.084526 14 C 5.757535 5.543476 4.449165 4.027545 3.906443 15 H 5.708858 5.049158 3.843603 3.176413 2.870307 16 H 6.705203 6.481715 5.519074 4.773625 4.711540 11 12 13 14 15 11 C 0.000000 12 H 1.097915 0.000000 13 H 1.099337 1.851850 0.000000 14 C 1.325470 2.128121 2.129249 0.000000 15 H 2.124964 3.115781 2.499270 1.102612 0.000000 16 H 2.132285 2.514325 3.120354 1.097639 1.856987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722592 -1.607273 0.072377 2 6 0 -1.935753 -0.305466 0.264487 3 6 0 -1.270353 0.749473 -0.484081 4 6 0 -0.724476 1.829677 0.078590 5 1 0 -0.995426 -2.005923 -0.643813 6 1 0 -2.269355 -2.367625 0.645413 7 1 0 -2.662961 0.041602 1.019745 8 1 0 -1.239920 0.604361 -1.578068 9 1 0 -0.711716 1.996956 1.160425 10 1 0 -0.239478 2.615084 -0.515472 11 6 0 2.439362 -0.907974 -0.180510 12 1 0 3.082343 -1.792464 -0.082167 13 1 0 1.454278 -1.099970 -0.629162 14 6 0 2.816953 0.296937 0.222581 15 1 0 2.169331 1.180936 0.100576 16 1 0 3.794057 0.494798 0.681854 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9255823 1.5273295 1.1583306 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.4487872980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001417 -0.000228 -0.001133 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758301536899E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021620 0.000059516 -0.002136940 2 6 -0.000011740 -0.001049080 0.000645070 3 6 0.002220432 0.000211765 -0.000193326 4 6 -0.002708641 0.000593582 0.002008165 5 1 -0.000071216 -0.001279182 0.001339028 6 1 0.000193452 0.000691779 0.000098780 7 1 0.000324535 0.000207214 -0.000156178 8 1 0.000007390 -0.000034628 0.000226292 9 1 0.000374703 0.000368254 -0.002127351 10 1 -0.000165905 0.000133360 0.000387349 11 6 -0.000080842 0.001259120 -0.000277675 12 1 -0.000416430 0.000396860 -0.000106647 13 1 0.000179507 0.000132740 0.000520406 14 6 -0.001037697 -0.003664623 0.000163943 15 1 0.001238481 0.002160233 -0.000166038 16 1 -0.000024408 -0.000186910 -0.000224880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664623 RMS 0.001072217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508880 RMS 0.000509720 Search for a saddle point. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00940 -0.00096 0.00183 0.01180 0.01356 Eigenvalues --- 0.01492 0.01780 0.01815 0.01943 0.02039 Eigenvalues --- 0.02265 0.02415 0.02814 0.02932 0.03217 Eigenvalues --- 0.03821 0.04451 0.04850 0.05268 0.05782 Eigenvalues --- 0.06584 0.06979 0.07066 0.07754 0.09588 Eigenvalues --- 0.11185 0.12103 0.12358 0.19966 0.23726 Eigenvalues --- 0.27526 0.29633 0.34793 0.35474 0.36307 Eigenvalues --- 0.36659 0.36677 0.36833 0.45646 0.71346 Eigenvalues --- 0.76226 0.83269 Eigenvectors required to have negative eigenvalues: R11 D20 A16 D17 A19 1 0.42530 -0.28447 -0.25498 -0.25094 0.23100 R13 R12 A17 D7 D29 1 0.21348 0.19585 0.19382 0.18537 0.16447 RFO step: Lambda0=1.025766767D-05 Lambda=-1.42309040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03541825 RMS(Int)= 0.00128379 Iteration 2 RMS(Cart)= 0.00112548 RMS(Int)= 0.00055567 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00055567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51911 -0.00037 0.00000 0.00074 0.00070 2.51981 R2 2.07063 0.00087 0.00000 0.00793 0.00863 2.07926 R3 2.07479 0.00036 0.00000 0.00000 0.00000 2.07480 R4 6.22234 0.00030 0.00000 0.03980 0.03874 6.26108 R5 2.74889 -0.00073 0.00000 -0.00295 -0.00316 2.74573 R6 2.08702 0.00012 0.00000 -0.00025 -0.00025 2.08677 R7 2.52222 -0.00251 0.00000 -0.00249 -0.00235 2.51987 R8 2.08624 0.00019 0.00000 -0.00015 -0.00015 2.08609 R9 2.06881 0.00172 0.00000 0.01011 0.01046 2.07927 R10 2.07440 0.00004 0.00000 -0.00044 -0.00044 2.07396 R11 5.60439 0.00005 0.00000 0.07645 0.07673 5.68112 R12 6.87037 -0.00034 0.00000 0.16921 0.16789 7.03826 R13 4.93577 -0.00009 0.00000 0.11198 0.11423 5.05000 R14 7.61096 -0.00014 0.00000 0.16424 0.16404 7.77500 R15 2.07476 0.00024 0.00000 0.00012 0.00012 2.07488 R16 2.07745 -0.00018 0.00000 0.00573 0.00687 2.08431 R17 2.50477 0.00095 0.00000 0.00321 0.00315 2.50792 R18 2.08363 -0.00203 0.00000 -0.01407 -0.01388 2.06975 R19 2.07424 -0.00011 0.00000 0.00076 0.00076 2.07500 A1 2.15989 -0.00062 0.00000 -0.00610 -0.00673 2.15316 A2 2.11934 0.00059 0.00000 0.00892 0.00823 2.12757 A3 1.60533 -0.00027 0.00000 -0.01434 -0.01542 1.58991 A4 2.00388 0.00004 0.00000 -0.00291 -0.00162 2.00225 A5 2.34391 -0.00029 0.00000 -0.03646 -0.03671 2.30721 A6 2.16628 -0.00009 0.00000 -0.00900 -0.00985 2.15643 A7 2.10684 -0.00001 0.00000 0.00286 0.00329 2.11013 A8 2.00999 0.00011 0.00000 0.00619 0.00662 2.01661 A9 2.16166 -0.00066 0.00000 -0.01134 -0.01126 2.15040 A10 2.01222 0.00040 0.00000 0.00649 0.00645 2.01866 A11 2.10931 0.00025 0.00000 0.00485 0.00481 2.11412 A12 2.14721 -0.00026 0.00000 -0.01323 -0.01272 2.13449 A13 2.13130 -0.00005 0.00000 0.00301 0.00263 2.13393 A14 1.79790 0.00011 0.00000 -0.03127 -0.03128 1.76662 A15 2.00458 0.00031 0.00000 0.01027 0.01014 2.01472 A16 1.58552 0.00049 0.00000 0.04368 0.04359 1.62911 A17 1.29679 -0.00027 0.00000 -0.00410 -0.00399 1.29280 A18 2.01951 -0.00027 0.00000 -0.04528 -0.04479 1.97472 A19 1.28242 -0.00076 0.00000 -0.03887 -0.03863 1.24380 A20 1.89801 -0.00014 0.00000 0.02452 0.02368 1.92169 A21 2.19250 -0.00056 0.00000 -0.01363 -0.01458 2.17791 A22 2.00494 -0.00024 0.00000 -0.00118 -0.00016 2.00478 A23 2.13917 0.00070 0.00000 0.00794 0.00813 2.14730 A24 2.13902 -0.00046 0.00000 -0.00677 -0.00798 2.13105 A25 2.50563 -0.00037 0.00000 0.05465 0.05503 2.56066 A26 1.77719 -0.00001 0.00000 -0.00111 -0.00162 1.77557 A27 0.59661 0.00021 0.00000 -0.00755 -0.00748 0.58913 A28 2.22233 -0.00022 0.00000 0.01285 0.01302 2.23534 A29 2.12685 0.00019 0.00000 0.01049 0.00984 2.13669 A30 2.14683 0.00007 0.00000 -0.00176 -0.00151 2.14532 A31 2.00935 -0.00026 0.00000 -0.00877 -0.00838 2.00097 A32 2.41781 -0.00003 0.00000 0.01375 0.01347 2.43128 D1 0.04234 -0.00036 0.00000 0.00097 0.00059 0.04293 D2 -3.11301 -0.00031 0.00000 0.00656 0.00662 -3.10639 D3 -3.11332 -0.00020 0.00000 -0.00692 -0.00781 -3.12113 D4 0.01452 -0.00015 0.00000 -0.00133 -0.00179 0.01274 D5 0.60170 -0.00002 0.00000 0.05740 0.05698 0.65867 D6 -2.55365 0.00003 0.00000 0.06299 0.06300 -2.49065 D7 1.00242 0.00058 0.00000 0.02165 0.02083 1.02324 D8 -2.12596 0.00042 0.00000 0.02898 0.02860 -2.09735 D9 1.37779 0.00020 0.00000 -0.07401 -0.07408 1.30371 D10 -1.06046 -0.00011 0.00000 -0.02434 -0.02601 -1.08648 D11 -2.32997 -0.00073 0.00000 -0.08595 -0.08554 -2.41551 D12 0.81164 -0.00037 0.00000 -0.08824 -0.08820 0.72344 D13 0.82469 -0.00077 0.00000 -0.09124 -0.09125 0.73344 D14 -2.31689 -0.00042 0.00000 -0.09353 -0.09391 -2.41080 D15 0.02805 -0.00011 0.00000 -0.00590 -0.00641 0.02164 D16 -3.12837 0.00022 0.00000 -0.00121 -0.00175 -3.13011 D17 1.76790 0.00048 0.00000 0.02192 0.02149 1.78938 D18 -3.11357 -0.00049 0.00000 -0.00348 -0.00361 -3.11717 D19 0.01321 -0.00015 0.00000 0.00121 0.00106 0.01426 D20 -1.37371 0.00010 0.00000 0.02434 0.02429 -1.34943 D21 1.66243 0.00055 0.00000 -0.00455 -0.00519 1.65724 D22 -1.46533 0.00024 0.00000 -0.00889 -0.00951 -1.47484 D23 -0.19024 0.00013 0.00000 0.00623 0.00590 -0.18434 D24 -0.60496 0.00033 0.00000 0.01077 0.01059 -0.59437 D25 1.56367 0.00022 0.00000 0.00417 0.00381 1.56748 D26 -2.70145 0.00043 0.00000 0.00209 0.00185 -2.69960 D27 2.17367 -0.00033 0.00000 -0.02519 -0.02509 2.14858 D28 -0.62699 -0.00047 0.00000 -0.08584 -0.08592 -0.71292 D29 -1.14866 -0.00029 0.00000 -0.03387 -0.03391 -1.18257 D30 1.13179 -0.00008 0.00000 -0.00311 -0.00289 1.12890 D31 2.52934 -0.00004 0.00000 -0.04987 -0.05024 2.47910 D32 1.72625 0.00020 0.00000 0.03954 0.03937 1.76563 D33 -1.40459 0.00023 0.00000 0.04004 0.03974 -1.36486 D34 0.11973 0.00023 0.00000 0.04871 0.04813 0.16786 D35 -0.40597 0.00008 0.00000 0.06671 0.06655 -0.33942 D36 2.75546 -0.00012 0.00000 0.06967 0.06921 2.82468 D37 -2.63673 0.00027 0.00000 -0.02192 -0.02218 -2.65891 D38 3.12077 0.00012 0.00000 -0.00392 -0.00377 3.11700 D39 -0.00099 -0.00008 0.00000 -0.00096 -0.00110 -0.00209 D40 0.49330 0.00023 0.00000 -0.02251 -0.02264 0.47066 D41 -0.03239 0.00008 0.00000 -0.00451 -0.00423 -0.03662 D42 3.12903 -0.00011 0.00000 -0.00155 -0.00156 3.12748 D43 -0.50492 -0.00029 0.00000 0.00342 0.00371 -0.50121 D44 0.55885 -0.00039 0.00000 -0.03200 -0.03249 0.52636 D45 -2.60111 -0.00020 0.00000 -0.03469 -0.03490 -2.63601 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.142005 0.001800 NO RMS Displacement 0.035632 0.001200 NO Predicted change in Energy=-4.537217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564294 1.362357 -0.225134 2 6 0 -1.008485 0.290015 -0.790103 3 6 0 -0.409038 -0.796289 -0.033964 4 6 0 0.734838 -1.385506 -0.383929 5 1 0 -1.581050 1.533615 0.861623 6 1 0 -2.026685 2.158977 -0.822671 7 1 0 -0.985684 0.175158 -1.888148 8 1 0 -0.961934 -1.113422 0.867343 9 1 0 1.313047 -1.070006 -1.265292 10 1 0 1.168493 -2.212250 0.193066 11 6 0 1.818747 1.646220 2.378369 12 1 0 1.965705 2.598361 2.905048 13 1 0 0.770885 1.413437 2.124712 14 6 0 2.819236 0.836406 2.055082 15 1 0 2.659163 -0.121936 1.549547 16 1 0 3.868224 1.060919 2.289425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333428 0.000000 3 C 2.455792 1.452976 0.000000 4 C 3.586360 2.451841 1.333456 0.000000 5 H 1.100296 2.145360 2.757561 3.928868 0.000000 6 H 1.097934 2.128571 3.460121 4.514628 1.851085 7 H 2.123640 1.104271 2.171227 2.767407 3.124277 8 H 2.772332 2.172309 1.103911 2.125735 2.718482 9 H 3.908633 2.732210 2.134635 1.100302 4.436035 10 H 4.518941 3.459361 2.131922 1.097490 4.694514 11 C 4.278291 4.457774 4.092460 4.242229 3.724489 12 H 4.877155 5.275264 5.079453 5.310706 4.229509 13 H 3.313223 3.595050 3.306810 3.758812 2.672347 14 C 4.969038 4.800528 4.177506 3.902612 4.612262 15 H 4.815621 4.369818 3.517971 3.006321 4.603640 16 H 5.993841 5.818942 5.209830 4.790608 5.653022 6 7 8 9 10 6 H 0.000000 7 H 2.480819 0.000000 8 H 3.833854 3.041994 0.000000 9 H 4.666483 2.687480 3.118582 0.000000 10 H 5.508948 3.830358 2.490139 1.858070 0.000000 11 C 5.029605 5.313381 4.198930 4.572732 4.481760 12 H 5.479793 6.128404 5.147878 5.592371 5.579639 13 H 4.131501 4.552133 3.311897 4.237164 4.127343 14 C 5.789094 5.519395 4.416990 4.114352 3.935271 15 H 5.726007 5.019056 3.815861 3.261010 2.903713 16 H 6.755800 6.465069 5.484570 4.868859 4.732537 11 12 13 14 15 11 C 0.000000 12 H 1.097980 0.000000 13 H 1.102970 1.854876 0.000000 14 C 1.327137 2.134349 2.129215 0.000000 15 H 2.125940 3.117416 2.500756 1.095266 0.000000 16 H 2.133271 2.522360 3.121684 1.098043 1.846184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749752 -1.608025 0.057754 2 6 0 -1.928154 -0.305121 0.278310 3 6 0 -1.263937 0.737078 -0.485742 4 6 0 -0.754794 1.837538 0.069116 5 1 0 -1.053772 -2.004358 -0.696689 6 1 0 -2.280498 -2.372997 0.639637 7 1 0 -2.613414 0.047569 1.069159 8 1 0 -1.199431 0.564485 -1.574168 9 1 0 -0.788342 2.018477 1.153920 10 1 0 -0.265337 2.620266 -0.524394 11 6 0 2.466353 -0.913738 -0.157167 12 1 0 3.122531 -1.789080 -0.063532 13 1 0 1.466936 -1.125644 -0.572863 14 6 0 2.832631 0.307612 0.210850 15 1 0 2.178146 1.177767 0.092160 16 1 0 3.819090 0.531459 0.638040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9119025 1.5083564 1.1458528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2748316619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002282 0.000445 -0.001138 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755596115024E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240646 0.001421869 0.000599906 2 6 -0.001642878 0.000785377 0.000803117 3 6 0.001145331 -0.000261936 0.000202339 4 6 0.000686026 0.000275787 -0.001092622 5 1 -0.000427837 -0.001677361 -0.001552318 6 1 0.000243258 0.000118905 0.000013901 7 1 0.000207381 0.000177409 0.000066118 8 1 0.000137524 0.000093323 0.000103879 9 1 -0.000684250 -0.001428114 0.000983759 10 1 0.000222325 0.000410185 -0.000058237 11 6 -0.001056102 -0.001362533 -0.001912559 12 1 0.000020773 -0.000130122 -0.000428567 13 1 0.002176566 0.000846585 0.001272611 14 6 -0.000938571 0.002179708 0.003357986 15 1 -0.000324634 -0.001752974 -0.002387281 16 1 -0.000005558 0.000303891 0.000027966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357986 RMS 0.001105281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922811 RMS 0.000510298 Search for a saddle point. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00963 -0.00094 0.00187 0.01148 0.01334 Eigenvalues --- 0.01476 0.01772 0.01805 0.01920 0.02033 Eigenvalues --- 0.02241 0.02425 0.02814 0.02960 0.03166 Eigenvalues --- 0.03803 0.04394 0.04791 0.05174 0.05735 Eigenvalues --- 0.06511 0.06937 0.07029 0.07706 0.09453 Eigenvalues --- 0.11134 0.12104 0.12348 0.19562 0.23806 Eigenvalues --- 0.27758 0.29342 0.34797 0.35467 0.36302 Eigenvalues --- 0.36660 0.36682 0.36816 0.45641 0.71356 Eigenvalues --- 0.76142 0.83297 Eigenvectors required to have negative eigenvalues: R11 D20 A16 D17 A19 1 0.39613 -0.28866 -0.26877 -0.25487 0.24094 A17 A25 D35 D29 D7 1 0.19325 -0.18289 -0.17831 0.17313 0.17171 RFO step: Lambda0=6.899249384D-05 Lambda=-1.44374177D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.04131577 RMS(Int)= 0.00165129 Iteration 2 RMS(Cart)= 0.00157691 RMS(Int)= 0.00066132 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00066131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 -0.00047 0.00000 0.00033 0.00031 2.52013 R2 2.07926 -0.00168 0.00000 -0.00623 -0.00525 2.07401 R3 2.07480 -0.00002 0.00000 -0.00027 -0.00027 2.07453 R4 6.26108 0.00002 0.00000 0.00807 0.00608 6.26717 R5 2.74573 0.00115 0.00000 0.00023 0.00041 2.74614 R6 2.08677 -0.00008 0.00000 -0.00003 -0.00003 2.08674 R7 2.51987 0.00032 0.00000 0.00216 0.00233 2.52219 R8 2.08609 -0.00001 0.00000 0.00000 0.00000 2.08609 R9 2.07927 -0.00157 0.00000 -0.01052 -0.01062 2.06865 R10 2.07396 -0.00025 0.00000 0.00023 0.00023 2.07419 R11 5.68112 -0.00101 0.00000 0.08051 0.08084 5.76196 R12 7.03826 -0.00064 0.00000 0.17619 0.17502 7.21328 R13 5.05000 0.00090 0.00000 0.14438 0.14702 5.19703 R14 7.77500 0.00062 0.00000 0.12751 0.12758 7.90258 R15 2.07488 -0.00032 0.00000 -0.00001 -0.00001 2.07488 R16 2.08431 -0.00168 0.00000 -0.00772 -0.00684 2.07747 R17 2.50792 -0.00144 0.00000 -0.00192 -0.00205 2.50587 R18 2.06975 0.00192 0.00000 0.01322 0.01345 2.08321 R19 2.07500 0.00006 0.00000 -0.00050 -0.00050 2.07450 A1 2.15316 -0.00045 0.00000 0.00105 -0.00034 2.15283 A2 2.12757 0.00013 0.00000 -0.00682 -0.00746 2.12011 A3 1.58991 -0.00016 0.00000 -0.01952 -0.02084 1.56908 A4 2.00225 0.00032 0.00000 0.00590 0.00791 2.01016 A5 2.30721 -0.00007 0.00000 -0.03465 -0.03648 2.27072 A6 2.15643 0.00069 0.00000 0.00438 0.00332 2.15975 A7 2.11013 -0.00040 0.00000 -0.00319 -0.00266 2.10747 A8 2.01661 -0.00029 0.00000 -0.00119 -0.00066 2.01595 A9 2.15040 0.00062 0.00000 0.00580 0.00654 2.15694 A10 2.01866 -0.00026 0.00000 -0.00123 -0.00160 2.01706 A11 2.11412 -0.00036 0.00000 -0.00458 -0.00496 2.10916 A12 2.13449 0.00035 0.00000 0.01213 0.01243 2.14692 A13 2.13393 -0.00002 0.00000 -0.00163 -0.00167 2.13226 A14 1.76662 -0.00058 0.00000 -0.03751 -0.03757 1.72905 A15 2.01472 -0.00034 0.00000 -0.01052 -0.01079 2.00393 A16 1.62911 0.00025 0.00000 0.00521 0.00540 1.63450 A17 1.29280 -0.00007 0.00000 0.02960 0.02972 1.32252 A18 1.97472 0.00014 0.00000 -0.07826 -0.07758 1.89714 A19 1.24380 -0.00007 0.00000 -0.00465 -0.00472 1.23908 A20 1.92169 -0.00008 0.00000 0.02146 0.02127 1.94296 A21 2.17791 0.00037 0.00000 -0.00101 -0.00253 2.17538 A22 2.00478 -0.00032 0.00000 -0.00291 -0.00232 2.00246 A23 2.14730 -0.00028 0.00000 -0.00635 -0.00607 2.14123 A24 2.13105 0.00060 0.00000 0.00929 0.00842 2.13947 A25 2.56066 0.00011 0.00000 0.04085 0.04073 2.60139 A26 1.77557 -0.00005 0.00000 0.00117 0.00054 1.77612 A27 0.58913 -0.00022 0.00000 -0.02356 -0.02327 0.56586 A28 2.23534 0.00018 0.00000 0.01164 0.01156 2.24691 A29 2.13669 0.00000 0.00000 -0.00583 -0.00651 2.13018 A30 2.14532 -0.00013 0.00000 -0.00006 0.00019 2.14552 A31 2.00097 0.00013 0.00000 0.00592 0.00634 2.00731 A32 2.43128 -0.00014 0.00000 0.02236 0.02211 2.45339 D1 0.04293 -0.00051 0.00000 -0.00551 -0.00564 0.03730 D2 -3.10639 -0.00023 0.00000 -0.00547 -0.00540 -3.11179 D3 -3.12113 -0.00033 0.00000 0.00192 0.00157 -3.11956 D4 0.01274 -0.00006 0.00000 0.00196 0.00181 0.01454 D5 0.65867 -0.00017 0.00000 0.07952 0.07969 0.73836 D6 -2.49065 0.00010 0.00000 0.07956 0.07992 -2.41073 D7 1.02324 0.00033 0.00000 0.03702 0.03584 1.05908 D8 -2.09735 0.00017 0.00000 0.03023 0.02922 -2.06813 D9 1.30371 -0.00024 0.00000 -0.08700 -0.08624 1.21748 D10 -1.08648 -0.00017 0.00000 -0.01464 -0.01616 -1.10263 D11 -2.41551 -0.00003 0.00000 -0.09426 -0.09384 -2.50934 D12 0.72344 -0.00014 0.00000 -0.09762 -0.09736 0.62608 D13 0.73344 -0.00029 0.00000 -0.09429 -0.09405 0.63938 D14 -2.41080 -0.00040 0.00000 -0.09764 -0.09758 -2.50837 D15 0.02164 -0.00004 0.00000 -0.00050 -0.00048 0.02115 D16 -3.13011 -0.00045 0.00000 -0.00347 -0.00359 -3.13370 D17 1.78938 -0.00001 0.00000 -0.01578 -0.01588 1.77351 D18 -3.11717 0.00007 0.00000 0.00303 0.00321 -3.11396 D19 0.01426 -0.00034 0.00000 0.00005 0.00010 0.01436 D20 -1.34943 0.00010 0.00000 -0.01226 -0.01219 -1.36161 D21 1.65724 -0.00064 0.00000 -0.03249 -0.03257 1.62467 D22 -1.47484 -0.00026 0.00000 -0.02974 -0.02971 -1.50455 D23 -0.18434 -0.00019 0.00000 0.00640 0.00638 -0.17796 D24 -0.59437 0.00004 0.00000 0.02389 0.02340 -0.57097 D25 1.56748 0.00035 0.00000 0.03032 0.03033 1.59781 D26 -2.69960 -0.00006 0.00000 0.01573 0.01594 -2.68366 D27 2.14858 -0.00065 0.00000 -0.04513 -0.04458 2.10400 D28 -0.71292 -0.00064 0.00000 -0.09762 -0.09730 -0.81021 D29 -1.18257 0.00018 0.00000 0.00655 0.00638 -1.17619 D30 1.12890 0.00051 0.00000 0.01774 0.01776 1.14666 D31 2.47910 0.00023 0.00000 -0.01637 -0.01652 2.46258 D32 1.76563 -0.00001 0.00000 0.03845 0.03855 1.80417 D33 -1.36486 -0.00015 0.00000 0.03544 0.03542 -1.32944 D34 0.16786 -0.00011 0.00000 0.03888 0.03860 0.20645 D35 -0.33942 0.00024 0.00000 0.06621 0.06569 -0.27373 D36 2.82468 -0.00003 0.00000 0.06478 0.06418 2.88885 D37 -2.65891 -0.00015 0.00000 -0.02444 -0.02407 -2.68298 D38 3.11700 0.00019 0.00000 0.00289 0.00302 3.12002 D39 -0.00209 -0.00008 0.00000 0.00146 0.00151 -0.00058 D40 0.47066 -0.00001 0.00000 -0.02116 -0.02066 0.45000 D41 -0.03662 0.00034 0.00000 0.00618 0.00643 -0.03019 D42 3.12748 0.00007 0.00000 0.00475 0.00492 3.13240 D43 -0.50121 0.00029 0.00000 -0.00744 -0.00754 -0.50874 D44 0.52636 -0.00019 0.00000 -0.03092 -0.03131 0.49505 D45 -2.63601 0.00006 0.00000 -0.02966 -0.02997 -2.66598 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.181294 0.001800 NO RMS Displacement 0.041662 0.001200 NO Predicted change in Energy=-4.722830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591547 1.349761 -0.207633 2 6 0 -0.982782 0.311474 -0.781951 3 6 0 -0.403071 -0.795662 -0.040362 4 6 0 0.718061 -1.421617 -0.404552 5 1 0 -1.676987 1.473218 0.879566 6 1 0 -2.034806 2.156750 -0.805498 7 1 0 -0.897147 0.244360 -1.880830 8 1 0 -0.949994 -1.097841 0.869682 9 1 0 1.301831 -1.135254 -1.285201 10 1 0 1.131721 -2.260759 0.169449 11 6 0 1.832299 1.671790 2.368115 12 1 0 1.987738 2.620259 2.898963 13 1 0 0.787159 1.460294 2.100685 14 6 0 2.827483 0.849708 2.064474 15 1 0 2.657169 -0.109620 1.548784 16 1 0 3.874040 1.059196 2.321284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333595 0.000000 3 C 2.458312 1.453193 0.000000 4 C 3.612977 2.457418 1.334688 0.000000 5 H 1.097517 2.142944 2.759882 3.970552 0.000000 6 H 1.097794 2.124229 3.459007 4.532521 1.853292 7 H 2.122190 1.104253 2.170963 2.750232 3.120582 8 H 2.750082 2.171436 1.103910 2.123891 2.671883 9 H 3.963343 2.750589 2.138138 1.094684 4.512615 10 H 4.538087 3.463043 2.132162 1.097612 4.726065 11 C 4.296615 4.438249 4.109253 4.300974 3.817106 12 H 4.906769 5.263421 5.101384 5.372342 4.338649 13 H 3.316443 3.572404 3.330175 3.819215 2.750148 14 C 4.994032 4.786434 4.192142 3.962912 4.699257 15 H 4.823524 4.342682 3.515837 3.049098 4.662418 16 H 6.029302 5.811873 5.226045 4.852300 5.750118 6 7 8 9 10 6 H 0.000000 7 H 2.471405 0.000000 8 H 3.817775 3.060983 0.000000 9 H 4.711745 2.663383 3.116991 0.000000 10 H 5.521938 3.820416 2.485205 1.847081 0.000000 11 C 5.026082 5.247949 4.202060 4.637630 4.559593 12 H 5.488053 6.067444 5.154854 5.664060 5.657504 13 H 4.110285 4.490863 3.328231 4.297206 4.206499 14 C 5.795425 5.459372 4.414726 4.181867 4.017678 15 H 5.717841 4.951840 3.801235 3.304593 2.976064 16 H 6.774647 6.409831 5.480078 4.943541 4.813814 11 12 13 14 15 11 C 0.000000 12 H 1.097977 0.000000 13 H 1.099348 1.850447 0.000000 14 C 1.326050 2.129881 2.130034 0.000000 15 H 2.127237 3.118230 2.503230 1.102385 0.000000 16 H 2.132175 2.515704 3.120637 1.097778 1.855710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750562 -1.626249 0.035831 2 6 0 -1.895905 -0.327555 0.301810 3 6 0 -1.272028 0.730297 -0.475039 4 6 0 -0.803775 1.860392 0.058829 5 1 0 -1.117714 -2.008879 -0.775120 6 1 0 -2.256054 -2.394236 0.635686 7 1 0 -2.522183 0.009071 1.146696 8 1 0 -1.197498 0.543719 -1.560512 9 1 0 -0.836379 2.070982 1.132570 10 1 0 -0.342936 2.647871 -0.551300 11 6 0 2.481837 -0.907803 -0.141749 12 1 0 3.153304 -1.771656 -0.049857 13 1 0 1.481019 -1.142568 -0.531383 14 6 0 2.845265 0.321074 0.199120 15 1 0 2.169300 1.184225 0.083814 16 1 0 3.840145 0.560534 0.596597 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8454245 1.5014444 1.1361638 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0865267004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000574 -0.001092 -0.003843 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752673063441E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235747 0.000393799 -0.001043675 2 6 -0.000330969 -0.000848705 0.000413222 3 6 0.001871513 0.000045016 -0.000106047 4 6 -0.001818583 0.000030172 0.001979816 5 1 -0.000437469 -0.000962231 -0.000039363 6 1 0.000078865 0.000673286 0.000500536 7 1 0.000295724 0.000175291 -0.000047612 8 1 0.000001463 -0.000039525 0.000184551 9 1 0.000366151 0.000365244 -0.002251392 10 1 -0.000169666 0.000087508 0.000450071 11 6 0.000248341 0.000502716 -0.000433753 12 1 -0.000131407 0.000313452 -0.000200030 13 1 0.000242577 0.000016837 0.000409695 14 6 -0.001522882 -0.002861916 0.000447390 15 1 0.001108796 0.002219394 0.000015162 16 1 -0.000038200 -0.000110338 -0.000278573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861916 RMS 0.000894962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068149 RMS 0.000414805 Search for a saddle point. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00979 -0.00053 0.00191 0.01100 0.01313 Eigenvalues --- 0.01455 0.01761 0.01787 0.01902 0.02019 Eigenvalues --- 0.02209 0.02425 0.02814 0.02991 0.03105 Eigenvalues --- 0.03773 0.04350 0.04719 0.05058 0.05701 Eigenvalues --- 0.06429 0.06891 0.06985 0.07653 0.09302 Eigenvalues --- 0.11104 0.12104 0.12342 0.19254 0.23733 Eigenvalues --- 0.28033 0.29238 0.34803 0.35461 0.36297 Eigenvalues --- 0.36660 0.36691 0.36809 0.45669 0.71302 Eigenvalues --- 0.76010 0.83305 Eigenvectors required to have negative eigenvalues: R11 D20 A16 D17 A19 1 -0.38556 0.28501 0.26879 0.25245 -0.24052 A25 A17 D35 D29 D31 1 0.19874 -0.18988 0.18987 -0.17302 -0.16418 RFO step: Lambda0=3.833478885D-05 Lambda=-1.16656581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04487285 RMS(Int)= 0.00189259 Iteration 2 RMS(Cart)= 0.00194194 RMS(Int)= 0.00082576 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00082575 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52013 0.00005 0.00000 0.00071 0.00053 2.52066 R2 2.07401 -0.00009 0.00000 0.00432 0.00542 2.07943 R3 2.07453 0.00019 0.00000 -0.00032 -0.00032 2.07421 R4 6.26717 -0.00008 0.00000 -0.00066 -0.00298 6.26419 R5 2.74614 -0.00011 0.00000 -0.00359 -0.00375 2.74239 R6 2.08674 0.00006 0.00000 -0.00038 -0.00038 2.08636 R7 2.52219 -0.00161 0.00000 -0.00166 -0.00159 2.52060 R8 2.08609 0.00016 0.00000 0.00024 0.00024 2.08632 R9 2.06865 0.00183 0.00000 0.00793 0.00809 2.07674 R10 2.07419 0.00010 0.00000 -0.00020 -0.00020 2.07399 R11 5.76196 0.00006 0.00000 0.09029 0.09075 5.85272 R12 7.21328 -0.00013 0.00000 0.17244 0.17197 7.38525 R13 5.19703 0.00018 0.00000 0.14521 0.14750 5.34453 R14 7.90258 -0.00007 0.00000 0.11974 0.11974 8.02232 R15 2.07488 0.00016 0.00000 0.00029 0.00029 2.07517 R16 2.07747 -0.00026 0.00000 0.00269 0.00284 2.08031 R17 2.50587 0.00004 0.00000 0.00294 0.00295 2.50882 R18 2.08321 -0.00207 0.00000 -0.01100 -0.01060 2.07260 R19 2.07450 -0.00012 0.00000 0.00075 0.00075 2.07525 A1 2.15283 -0.00052 0.00000 -0.00602 -0.00776 2.14507 A2 2.12011 0.00073 0.00000 0.00686 0.00578 2.12589 A3 1.56908 -0.00028 0.00000 -0.02425 -0.02544 1.54364 A4 2.01016 -0.00021 0.00000 -0.00090 0.00189 2.01205 A5 2.27072 -0.00031 0.00000 -0.05622 -0.05757 2.21316 A6 2.15975 0.00000 0.00000 -0.00891 -0.01054 2.14921 A7 2.10747 -0.00002 0.00000 0.00302 0.00383 2.11130 A8 2.01595 0.00002 0.00000 0.00592 0.00673 2.02268 A9 2.15694 -0.00034 0.00000 -0.00602 -0.00535 2.15159 A10 2.01706 0.00023 0.00000 0.00426 0.00393 2.02099 A11 2.10916 0.00011 0.00000 0.00175 0.00142 2.11058 A12 2.14692 -0.00025 0.00000 -0.00892 -0.00829 2.13863 A13 2.13226 -0.00010 0.00000 0.00148 0.00124 2.13350 A14 1.72905 -0.00013 0.00000 -0.03596 -0.03626 1.69280 A15 2.00393 0.00036 0.00000 0.00751 0.00710 2.01104 A16 1.63450 0.00049 0.00000 0.01622 0.01593 1.65043 A17 1.32252 -0.00014 0.00000 0.03040 0.03065 1.35317 A18 1.89714 -0.00021 0.00000 -0.08465 -0.08380 1.81334 A19 1.23908 -0.00074 0.00000 -0.01518 -0.01483 1.22425 A20 1.94296 -0.00003 0.00000 0.01875 0.01901 1.96197 A21 2.17538 -0.00033 0.00000 -0.01357 -0.01521 2.16017 A22 2.00246 -0.00012 0.00000 -0.00338 -0.00304 1.99943 A23 2.14123 0.00034 0.00000 0.00343 0.00394 2.14517 A24 2.13947 -0.00022 0.00000 -0.00005 -0.00090 2.13856 A25 2.60139 -0.00027 0.00000 0.02436 0.02462 2.62602 A26 1.77612 0.00010 0.00000 0.00319 0.00263 1.77874 A27 0.56586 0.00018 0.00000 -0.00473 -0.00459 0.56127 A28 2.24691 -0.00023 0.00000 0.00377 0.00400 2.25090 A29 2.13018 0.00025 0.00000 0.01022 0.00977 2.13995 A30 2.14552 -0.00002 0.00000 -0.00156 -0.00134 2.14418 A31 2.00731 -0.00023 0.00000 -0.00865 -0.00843 1.99889 A32 2.45339 0.00002 0.00000 0.00437 0.00419 2.45758 D1 0.03730 -0.00041 0.00000 -0.00342 -0.00383 0.03347 D2 -3.11179 -0.00027 0.00000 0.00094 0.00116 -3.11064 D3 -3.11956 -0.00031 0.00000 -0.00864 -0.00983 -3.12939 D4 0.01454 -0.00016 0.00000 -0.00428 -0.00485 0.00969 D5 0.73836 -0.00013 0.00000 0.08590 0.08543 0.82379 D6 -2.41073 0.00002 0.00000 0.09026 0.09042 -2.32031 D7 1.05908 0.00033 0.00000 0.04114 0.03884 1.09792 D8 -2.06813 0.00023 0.00000 0.04599 0.04444 -2.02369 D9 1.21748 0.00021 0.00000 -0.07959 -0.07839 1.13909 D10 -1.10263 -0.00033 0.00000 -0.01827 -0.02115 -1.12378 D11 -2.50934 -0.00051 0.00000 -0.10928 -0.10853 -2.61788 D12 0.62608 -0.00030 0.00000 -0.11081 -0.11055 0.51553 D13 0.63938 -0.00065 0.00000 -0.11342 -0.11327 0.52611 D14 -2.50837 -0.00043 0.00000 -0.11495 -0.11529 -2.62367 D15 0.02115 -0.00018 0.00000 -0.00779 -0.00834 0.01282 D16 -3.13370 0.00002 0.00000 -0.00116 -0.00174 -3.13544 D17 1.77351 0.00026 0.00000 -0.01523 -0.01573 1.75777 D18 -3.11396 -0.00040 0.00000 -0.00619 -0.00622 -3.12019 D19 0.01436 -0.00020 0.00000 0.00044 0.00037 0.01474 D20 -1.36161 0.00004 0.00000 -0.01363 -0.01362 -1.37523 D21 1.62467 0.00026 0.00000 -0.03071 -0.03118 1.59348 D22 -1.50455 0.00008 0.00000 -0.03686 -0.03732 -1.54187 D23 -0.17796 0.00014 0.00000 0.00376 0.00366 -0.17430 D24 -0.57097 0.00033 0.00000 0.02721 0.02649 -0.54448 D25 1.59781 0.00017 0.00000 0.01517 0.01489 1.61270 D26 -2.68366 0.00042 0.00000 0.01747 0.01763 -2.66604 D27 2.10400 -0.00037 0.00000 -0.05688 -0.05643 2.04757 D28 -0.81021 -0.00034 0.00000 -0.09861 -0.09775 -0.90797 D29 -1.17619 -0.00030 0.00000 -0.00769 -0.00800 -1.18419 D30 1.14666 -0.00015 0.00000 0.01427 0.01423 1.16090 D31 2.46258 -0.00002 0.00000 -0.01789 -0.01817 2.44441 D32 1.80417 0.00001 0.00000 0.03092 0.03057 1.83474 D33 -1.32944 -0.00002 0.00000 0.03126 0.03055 -1.29888 D34 0.20645 0.00014 0.00000 0.03418 0.03341 0.23986 D35 -0.27373 -0.00002 0.00000 0.04543 0.04489 -0.22885 D36 2.88885 -0.00020 0.00000 0.04547 0.04464 2.93350 D37 -2.68298 0.00024 0.00000 -0.01360 -0.01362 -2.69660 D38 3.12002 0.00007 0.00000 -0.00235 -0.00214 3.11788 D39 -0.00058 -0.00011 0.00000 -0.00231 -0.00238 -0.00296 D40 0.45000 0.00026 0.00000 -0.01400 -0.01363 0.43636 D41 -0.03019 0.00010 0.00000 -0.00275 -0.00216 -0.03234 D42 3.13240 -0.00008 0.00000 -0.00271 -0.00240 3.13000 D43 -0.50874 -0.00032 0.00000 0.00296 0.00307 -0.50567 D44 0.49505 -0.00032 0.00000 -0.02030 -0.02085 0.47420 D45 -2.66598 -0.00015 0.00000 -0.02028 -0.02056 -2.68655 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.229305 0.001800 NO RMS Displacement 0.045290 0.001200 NO Predicted change in Energy=-4.352113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610711 1.330033 -0.195052 2 6 0 -0.943033 0.331544 -0.775099 3 6 0 -0.398162 -0.792809 -0.036889 4 6 0 0.695175 -1.456315 -0.415726 5 1 0 -1.771154 1.389830 0.891933 6 1 0 -2.023436 2.164562 -0.776424 7 1 0 -0.775804 0.318358 -1.866334 8 1 0 -0.942819 -1.073920 0.881381 9 1 0 1.268680 -1.186788 -1.313595 10 1 0 1.089377 -2.308338 0.152766 11 6 0 1.838597 1.695062 2.358161 12 1 0 1.996138 2.643445 2.888860 13 1 0 0.792028 1.493218 2.082792 14 6 0 2.828272 0.861103 2.062169 15 1 0 2.662593 -0.095085 1.551123 16 1 0 3.875428 1.062155 2.324910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333877 0.000000 3 C 2.449846 1.451210 0.000000 4 C 3.623470 2.451390 1.333845 0.000000 5 H 1.100388 2.141203 2.740754 3.986639 0.000000 6 H 1.097623 2.127728 3.454631 4.542213 1.856682 7 H 2.124556 1.104053 2.173517 2.723510 3.121989 8 H 2.717310 2.172384 1.104035 2.124085 2.599291 9 H 3.984522 2.736235 2.136249 1.098964 4.554548 10 H 4.544138 3.458410 2.132034 1.097507 4.733440 11 C 4.306955 4.406129 4.114470 4.351211 3.908106 12 H 4.923913 5.235285 5.108867 5.424097 4.444295 13 H 3.314869 3.539416 3.336993 3.866745 2.828204 14 C 5.001950 4.749028 4.189433 4.007554 4.775325 15 H 4.831274 4.312060 3.518070 3.097124 4.722035 16 H 6.043152 5.775934 5.223271 4.895691 5.834782 6 7 8 9 10 6 H 0.000000 7 H 2.480516 0.000000 8 H 3.795236 3.084845 0.000000 9 H 4.728438 2.598249 3.117913 0.000000 10 H 5.528095 3.801999 2.486863 1.854788 0.000000 11 C 4.996133 5.155266 4.193378 4.702303 4.631664 12 H 5.460825 5.975078 5.146478 5.732408 5.729623 13 H 4.068495 4.408400 3.323143 4.352593 4.273786 14 C 5.770241 5.358831 4.399966 4.245228 4.088390 15 H 5.699328 4.865441 3.795479 3.367701 3.054325 16 H 6.755010 6.305055 5.464622 5.009151 4.882675 11 12 13 14 15 11 C 0.000000 12 H 1.098130 0.000000 13 H 1.100852 1.850040 0.000000 14 C 1.327613 2.133684 2.132202 0.000000 15 H 2.129532 3.119815 2.510854 1.096774 0.000000 16 H 2.133156 2.519969 3.122785 1.098176 1.846326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746508 -1.638406 0.016305 2 6 0 -1.852864 -0.346980 0.332745 3 6 0 -1.275849 0.716371 -0.468720 4 6 0 -0.855602 1.873722 0.044188 5 1 0 -1.186162 -1.994658 -0.861164 6 1 0 -2.201491 -2.424406 0.632722 7 1 0 -2.398982 -0.026810 1.237278 8 1 0 -1.192640 0.511580 -1.550400 9 1 0 -0.907619 2.097505 1.118868 10 1 0 -0.426796 2.668942 -0.578927 11 6 0 2.493718 -0.898196 -0.133464 12 1 0 3.175678 -1.754209 -0.043669 13 1 0 1.489932 -1.150280 -0.508618 14 6 0 2.844051 0.340344 0.191871 15 1 0 2.166058 1.195142 0.079799 16 1 0 3.840346 0.596060 0.576571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7995571 1.5029897 1.1347712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0325502824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000465 -0.001322 -0.004661 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749604034471E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148859 0.001384072 0.000709024 2 6 -0.001352104 0.000527212 0.000322950 3 6 0.001335746 -0.000913779 0.000483803 4 6 0.000583726 -0.000389999 -0.000706451 5 1 -0.000533555 -0.000672507 -0.001920041 6 1 -0.000073935 0.000293719 0.000511674 7 1 0.000186034 0.000144616 0.000108355 8 1 0.000069028 0.000022727 0.000114552 9 1 -0.000464427 -0.000786772 0.000279528 10 1 0.000130957 0.000296406 0.000086898 11 6 0.000585656 -0.001347777 -0.001375580 12 1 0.000266728 -0.000013992 -0.000378528 13 1 0.001230734 0.000012759 0.000655877 14 6 -0.001697314 0.001758281 0.002761276 15 1 -0.000332663 -0.000642673 -0.001671930 16 1 -0.000083470 0.000327707 0.000018592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761276 RMS 0.000885373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330077 RMS 0.000474951 Search for a saddle point. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01007 -0.00026 0.00192 0.01046 0.01297 Eigenvalues --- 0.01451 0.01748 0.01773 0.01894 0.02014 Eigenvalues --- 0.02178 0.02437 0.02813 0.03003 0.03070 Eigenvalues --- 0.03750 0.04313 0.04670 0.04933 0.05685 Eigenvalues --- 0.06359 0.06839 0.06942 0.07625 0.09111 Eigenvalues --- 0.11073 0.12103 0.12336 0.19052 0.23751 Eigenvalues --- 0.28257 0.29136 0.34808 0.35455 0.36295 Eigenvalues --- 0.36658 0.36699 0.36806 0.45676 0.71227 Eigenvalues --- 0.75831 0.83311 Eigenvectors required to have negative eigenvalues: R11 D20 A16 D17 A19 1 -0.35155 0.27424 0.27062 0.24226 -0.24096 A25 D35 R14 D14 A17 1 0.21557 0.20907 0.20184 -0.17730 -0.17665 RFO step: Lambda0=1.257095099D-04 Lambda=-8.55730132D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04908738 RMS(Int)= 0.00185789 Iteration 2 RMS(Cart)= 0.00199573 RMS(Int)= 0.00076975 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00076975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52066 0.00045 0.00000 0.00030 0.00015 2.52081 R2 2.07943 -0.00170 0.00000 -0.00411 -0.00322 2.07621 R3 2.07421 -0.00002 0.00000 -0.00028 -0.00028 2.07393 R4 6.26419 -0.00024 0.00000 -0.01682 -0.01897 6.24523 R5 2.74239 0.00180 0.00000 -0.00168 -0.00158 2.74081 R6 2.08636 -0.00008 0.00000 0.00013 0.00013 2.08649 R7 2.52060 0.00034 0.00000 -0.00089 -0.00091 2.51969 R8 2.08632 0.00006 0.00000 0.00052 0.00052 2.08684 R9 2.07674 -0.00081 0.00000 -0.00775 -0.00773 2.06901 R10 2.07399 -0.00014 0.00000 0.00033 0.00033 2.07432 R11 5.85272 -0.00069 0.00000 0.09929 0.09938 5.95210 R12 7.38525 -0.00016 0.00000 0.16881 0.16869 7.55394 R13 5.34453 0.00071 0.00000 0.15717 0.15894 5.50347 R14 8.02232 0.00055 0.00000 0.08337 0.08365 8.10596 R15 2.07517 -0.00016 0.00000 0.00029 0.00029 2.07546 R16 2.08031 -0.00085 0.00000 -0.00143 -0.00148 2.07883 R17 2.50882 -0.00233 0.00000 0.00002 0.00005 2.50887 R18 2.07260 0.00094 0.00000 0.00818 0.00824 2.08084 R19 2.07525 -0.00002 0.00000 0.00000 0.00000 2.07525 A1 2.14507 -0.00033 0.00000 -0.00121 -0.00306 2.14201 A2 2.12589 0.00056 0.00000 -0.00644 -0.00718 2.11871 A3 1.54364 -0.00032 0.00000 -0.02256 -0.02352 1.52012 A4 2.01205 -0.00022 0.00000 0.00777 0.01034 2.02239 A5 2.21316 -0.00012 0.00000 -0.05259 -0.05483 2.15833 A6 2.14921 0.00085 0.00000 0.00249 0.00101 2.15022 A7 2.11130 -0.00045 0.00000 -0.00202 -0.00128 2.11002 A8 2.02268 -0.00040 0.00000 -0.00047 0.00027 2.02294 A9 2.15159 0.00053 0.00000 0.00425 0.00526 2.15684 A10 2.02099 -0.00022 0.00000 -0.00091 -0.00142 2.01957 A11 2.11058 -0.00031 0.00000 -0.00333 -0.00384 2.10674 A12 2.13863 0.00030 0.00000 0.01004 0.01004 2.14867 A13 2.13350 -0.00014 0.00000 -0.00200 -0.00204 2.13145 A14 1.69280 -0.00071 0.00000 -0.03431 -0.03457 1.65823 A15 2.01104 -0.00016 0.00000 -0.00805 -0.00800 2.00304 A16 1.65043 0.00027 0.00000 -0.02063 -0.02039 1.63004 A17 1.35317 0.00008 0.00000 0.05613 0.05616 1.40934 A18 1.81334 -0.00001 0.00000 -0.09412 -0.09345 1.71990 A19 1.22425 -0.00017 0.00000 0.01796 0.01787 1.24212 A20 1.96197 0.00005 0.00000 0.01826 0.01874 1.98071 A21 2.16017 0.00036 0.00000 -0.00978 -0.01111 2.14906 A22 1.99943 -0.00004 0.00000 -0.00315 -0.00307 1.99636 A23 2.14517 -0.00042 0.00000 -0.00420 -0.00374 2.14142 A24 2.13856 0.00047 0.00000 0.00735 0.00681 2.14538 A25 2.62602 0.00005 0.00000 0.00914 0.00926 2.63528 A26 1.77874 0.00024 0.00000 0.00649 0.00603 1.78477 A27 0.56127 -0.00023 0.00000 -0.01763 -0.01756 0.54370 A28 2.25090 0.00009 0.00000 0.00312 0.00324 2.25414 A29 2.13995 0.00022 0.00000 -0.00066 -0.00100 2.13895 A30 2.14418 -0.00037 0.00000 -0.00319 -0.00301 2.14117 A31 1.99889 0.00015 0.00000 0.00393 0.00408 2.00297 A32 2.45758 0.00010 0.00000 0.01329 0.01316 2.47074 D1 0.03347 -0.00045 0.00000 -0.00653 -0.00655 0.02692 D2 -3.11064 -0.00015 0.00000 -0.00583 -0.00558 -3.11621 D3 -3.12939 -0.00033 0.00000 0.00084 0.00041 -3.12898 D4 0.00969 -0.00003 0.00000 0.00154 0.00139 0.01108 D5 0.82379 -0.00022 0.00000 0.09143 0.09183 0.91562 D6 -2.32031 0.00009 0.00000 0.09213 0.09281 -2.22750 D7 1.09792 0.00006 0.00000 0.04491 0.04287 1.14079 D8 -2.02369 -0.00006 0.00000 0.03813 0.03645 -1.98724 D9 1.13909 0.00007 0.00000 -0.06906 -0.06768 1.07141 D10 -1.12378 -0.00032 0.00000 -0.00800 -0.01024 -1.13402 D11 -2.61788 0.00011 0.00000 -0.09210 -0.09130 -2.70918 D12 0.51553 -0.00007 0.00000 -0.09190 -0.09135 0.42419 D13 0.52611 -0.00019 0.00000 -0.09276 -0.09223 0.43388 D14 -2.62367 -0.00036 0.00000 -0.09257 -0.09228 -2.71594 D15 0.01282 -0.00008 0.00000 -0.00051 -0.00032 0.01250 D16 -3.13544 -0.00052 0.00000 -0.00092 -0.00110 -3.13654 D17 1.75777 -0.00016 0.00000 -0.04604 -0.04600 1.71177 D18 -3.12019 0.00011 0.00000 -0.00072 -0.00028 -3.12047 D19 0.01474 -0.00033 0.00000 -0.00114 -0.00107 0.01367 D20 -1.37523 0.00002 0.00000 -0.04626 -0.04596 -1.42119 D21 1.59348 -0.00068 0.00000 -0.04757 -0.04800 1.54548 D22 -1.54187 -0.00027 0.00000 -0.04720 -0.04728 -1.58916 D23 -0.17430 -0.00006 0.00000 0.00540 0.00539 -0.16892 D24 -0.54448 -0.00001 0.00000 0.03421 0.03314 -0.51133 D25 1.61270 0.00022 0.00000 0.03427 0.03453 1.64723 D26 -2.66604 0.00000 0.00000 0.02948 0.02938 -2.63665 D27 2.04757 -0.00041 0.00000 -0.05666 -0.05604 1.99152 D28 -0.90797 -0.00029 0.00000 -0.08133 -0.08012 -0.98808 D29 -1.18419 -0.00011 0.00000 0.02007 0.01995 -1.16424 D30 1.16090 0.00018 0.00000 0.02772 0.02798 1.18888 D31 2.44441 0.00008 0.00000 0.00765 0.00756 2.45197 D32 1.83474 -0.00018 0.00000 0.02646 0.02633 1.86107 D33 -1.29888 -0.00028 0.00000 0.02680 0.02630 -1.27258 D34 0.23986 -0.00012 0.00000 0.01779 0.01700 0.25686 D35 -0.22885 0.00014 0.00000 0.03599 0.03533 -0.19352 D36 2.93350 -0.00014 0.00000 0.03127 0.03037 2.96387 D37 -2.69660 -0.00004 0.00000 -0.01161 -0.01145 -2.70805 D38 3.11788 0.00021 0.00000 0.00659 0.00688 3.12476 D39 -0.00296 -0.00007 0.00000 0.00187 0.00192 -0.00104 D40 0.43636 0.00007 0.00000 -0.01196 -0.01141 0.42495 D41 -0.03234 0.00032 0.00000 0.00624 0.00692 -0.02543 D42 3.13000 0.00005 0.00000 0.00151 0.00196 3.13196 D43 -0.50567 0.00007 0.00000 -0.00782 -0.00769 -0.51336 D44 0.47420 -0.00022 0.00000 -0.02163 -0.02214 0.45206 D45 -2.68655 0.00003 0.00000 -0.01734 -0.01762 -2.70417 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.227961 0.001800 NO RMS Displacement 0.049441 0.001200 NO Predicted change in Energy=-2.956638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619113 1.318127 -0.172247 2 6 0 -0.900988 0.357123 -0.755520 3 6 0 -0.398958 -0.802322 -0.043319 4 6 0 0.668021 -1.501339 -0.431634 5 1 0 -1.861259 1.311283 0.899399 6 1 0 -1.994316 2.177440 -0.742562 7 1 0 -0.655172 0.406486 -1.830799 8 1 0 -0.955295 -1.082419 0.868566 9 1 0 1.259496 -1.247320 -1.317282 10 1 0 1.024726 -2.378584 0.123440 11 6 0 1.841981 1.720929 2.347570 12 1 0 2.003500 2.671254 2.873902 13 1 0 0.794173 1.524477 2.076171 14 6 0 2.831673 0.885362 2.056093 15 1 0 2.665079 -0.074052 1.542020 16 1 0 3.877620 1.089612 2.321176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333957 0.000000 3 C 2.449839 1.450372 0.000000 4 C 3.639733 2.453685 1.333363 0.000000 5 H 1.098684 2.138060 2.737585 4.009956 0.000000 6 H 1.097477 2.123462 3.451535 4.551717 1.861174 7 H 2.123927 1.104123 2.173005 2.710775 3.118859 8 H 2.699365 2.170918 1.104309 2.121596 2.559596 9 H 4.022315 2.749092 2.138101 1.094871 4.604263 10 H 4.554447 3.459051 2.130559 1.097681 4.748278 11 C 4.300105 4.360391 4.135813 4.414201 3.997374 12 H 4.922733 5.192682 5.133002 5.488224 4.548026 13 H 3.304832 3.500680 3.365976 3.931993 2.912313 14 C 4.996227 4.702867 4.206279 4.070199 4.852109 15 H 4.819874 4.263970 3.525904 3.149715 4.777013 16 H 6.040153 5.730418 5.240169 4.959085 5.916529 6 7 8 9 10 6 H 0.000000 7 H 2.472618 0.000000 8 H 3.781796 3.097335 0.000000 9 H 4.758842 2.581614 3.116156 0.000000 10 H 5.533708 3.794433 2.481076 1.846769 0.000000 11 C 4.947171 5.042053 4.227406 4.751940 4.735047 12 H 5.413427 5.859344 5.183232 5.785740 5.833001 13 H 4.018369 4.314501 3.363756 4.406236 4.370378 14 C 5.726440 5.243600 4.429843 4.289491 4.201613 15 H 5.656722 4.757194 3.818043 3.395266 3.164490 16 H 6.711892 6.184800 5.494075 5.055116 4.999743 11 12 13 14 15 11 C 0.000000 12 H 1.098286 0.000000 13 H 1.100069 1.847685 0.000000 14 C 1.327638 2.131688 2.135481 0.000000 15 H 2.132688 3.122227 2.518115 1.101136 0.000000 16 H 2.131451 2.513846 3.123584 1.098177 1.852418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714738 -1.666545 -0.000890 2 6 0 -1.795009 -0.385539 0.362456 3 6 0 -1.300587 0.704674 -0.456423 4 6 0 -0.931172 1.887658 0.035449 5 1 0 -1.244013 -1.989324 -0.939687 6 1 0 -2.109388 -2.467557 0.637142 7 1 0 -2.253708 -0.096750 1.324372 8 1 0 -1.235314 0.498998 -1.539444 9 1 0 -0.961324 2.127129 1.103384 10 1 0 -0.564448 2.698310 -0.607404 11 6 0 2.509256 -0.872598 -0.136633 12 1 0 3.207515 -1.715780 -0.048835 13 1 0 1.509808 -1.147107 -0.505278 14 6 0 2.843134 0.371483 0.184941 15 1 0 2.146103 1.217605 0.081380 16 1 0 3.839456 0.639682 0.560976 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7309487 1.5057917 1.1321685 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9312540090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001121 -0.002726 -0.008516 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747487438928E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240520 0.000744526 -0.000485470 2 6 -0.000500679 -0.000017011 -0.000417110 3 6 0.000484574 -0.000668201 0.001081888 4 6 0.000373646 -0.001674713 0.001108157 5 1 -0.000753062 0.000139661 -0.001059477 6 1 -0.000425997 0.000722039 0.001160898 7 1 0.000187524 0.000122716 0.000076690 8 1 -0.000011388 -0.000046434 0.000148230 9 1 0.000427224 0.000529020 -0.002090877 10 1 -0.000058190 0.000032023 0.000422033 11 6 0.001118517 -0.000946559 -0.001002478 12 1 0.000215679 0.000056780 -0.000192846 13 1 0.001081807 -0.000448769 0.000294262 14 6 -0.002632945 -0.000357798 0.001080278 15 1 0.000366257 0.001908983 0.000051804 16 1 -0.000113485 -0.000096262 -0.000175983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632945 RMS 0.000828054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002433860 RMS 0.000522945 Search for a saddle point. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01026 0.00008 0.00194 0.00998 0.01285 Eigenvalues --- 0.01436 0.01726 0.01756 0.01889 0.02005 Eigenvalues --- 0.02149 0.02441 0.02813 0.02991 0.03060 Eigenvalues --- 0.03722 0.04265 0.04657 0.04826 0.05683 Eigenvalues --- 0.06310 0.06795 0.06909 0.07604 0.08910 Eigenvalues --- 0.11072 0.12101 0.12334 0.18951 0.23642 Eigenvalues --- 0.28387 0.29231 0.34809 0.35450 0.36293 Eigenvalues --- 0.36656 0.36707 0.36811 0.45692 0.71122 Eigenvalues --- 0.75649 0.83306 Eigenvectors required to have negative eigenvalues: R11 A16 D20 A19 R14 1 0.31248 -0.26163 -0.25393 0.23364 -0.22992 D17 A25 D35 D14 D13 1 -0.22335 -0.22245 -0.22000 0.21462 0.18540 RFO step: Lambda0=1.913897385D-04 Lambda=-5.01979778D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05337651 RMS(Int)= 0.00195575 Iteration 2 RMS(Cart)= 0.00214517 RMS(Int)= 0.00074425 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00074425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52081 0.00115 0.00000 -0.00031 -0.00058 2.52023 R2 2.07621 -0.00079 0.00000 0.00247 0.00305 2.07927 R3 2.07393 0.00011 0.00000 -0.00053 -0.00053 2.07340 R4 6.24523 -0.00019 0.00000 -0.01083 -0.01275 6.23248 R5 2.74081 0.00183 0.00000 -0.00412 -0.00412 2.73668 R6 2.08649 -0.00003 0.00000 -0.00028 -0.00028 2.08621 R7 2.51969 0.00089 0.00000 -0.00300 -0.00315 2.51654 R8 2.08684 0.00014 0.00000 0.00080 0.00080 2.08764 R9 2.06901 0.00169 0.00000 0.00417 0.00441 2.07342 R10 2.07432 0.00017 0.00000 0.00024 0.00024 2.07455 R11 5.95210 -0.00004 0.00000 0.12792 0.12812 6.08022 R12 7.55394 -0.00007 0.00000 0.15542 0.15551 7.70945 R13 5.50347 0.00058 0.00000 0.15369 0.15507 5.65854 R14 8.10596 0.00014 0.00000 0.04829 0.04844 8.15440 R15 2.07546 -0.00001 0.00000 0.00049 0.00049 2.07594 R16 2.07883 -0.00063 0.00000 0.00090 0.00065 2.07948 R17 2.50887 -0.00243 0.00000 0.00355 0.00370 2.51257 R18 2.08084 -0.00165 0.00000 -0.00625 -0.00601 2.07483 R19 2.07525 -0.00017 0.00000 0.00072 0.00072 2.07597 A1 2.14201 -0.00026 0.00000 -0.00435 -0.00628 2.13572 A2 2.11871 0.00119 0.00000 0.00540 0.00492 2.12362 A3 1.52012 -0.00044 0.00000 -0.01518 -0.01580 1.50432 A4 2.02239 -0.00093 0.00000 -0.00103 0.00138 2.02377 A5 2.15833 -0.00028 0.00000 -0.06906 -0.07026 2.08806 A6 2.15022 0.00031 0.00000 -0.00741 -0.00900 2.14121 A7 2.11002 -0.00017 0.00000 0.00349 0.00429 2.11431 A8 2.02294 -0.00015 0.00000 0.00392 0.00472 2.02766 A9 2.15684 -0.00005 0.00000 -0.00159 -0.00085 2.15599 A10 2.01957 0.00007 0.00000 0.00149 0.00111 2.02069 A11 2.10674 -0.00003 0.00000 0.00014 -0.00024 2.10650 A12 2.14867 -0.00008 0.00000 -0.00234 -0.00269 2.14598 A13 2.13145 -0.00017 0.00000 -0.00049 -0.00069 2.13077 A14 1.65823 -0.00067 0.00000 -0.02027 -0.02102 1.63721 A15 2.00304 0.00025 0.00000 0.00286 0.00339 2.00644 A16 1.63004 0.00042 0.00000 -0.03965 -0.03955 1.59049 A17 1.40934 0.00014 0.00000 0.06820 0.06838 1.47772 A18 1.71990 -0.00018 0.00000 -0.09185 -0.09139 1.62851 A19 1.24212 -0.00061 0.00000 0.03432 0.03439 1.27651 A20 1.98071 -0.00001 0.00000 0.01676 0.01732 1.99803 A21 2.14906 0.00030 0.00000 -0.01558 -0.01668 2.13238 A22 1.99636 0.00008 0.00000 -0.00402 -0.00400 1.99236 A23 2.14142 -0.00030 0.00000 -0.00133 -0.00090 2.14052 A24 2.14538 0.00022 0.00000 0.00534 0.00490 2.15027 A25 2.63528 0.00007 0.00000 -0.01814 -0.01788 2.61739 A26 1.78477 0.00049 0.00000 0.00849 0.00831 1.79308 A27 0.54370 0.00001 0.00000 -0.00412 -0.00435 0.53935 A28 2.25414 -0.00028 0.00000 -0.00399 -0.00387 2.25027 A29 2.13895 0.00048 0.00000 0.01017 0.01004 2.14899 A30 2.14117 -0.00031 0.00000 -0.00352 -0.00341 2.13776 A31 2.00297 -0.00018 0.00000 -0.00659 -0.00658 1.99639 A32 2.47074 0.00023 0.00000 -0.00338 -0.00332 2.46742 D1 0.02692 -0.00038 0.00000 -0.00663 -0.00676 0.02016 D2 -3.11621 -0.00009 0.00000 -0.00537 -0.00500 -3.12121 D3 -3.12898 -0.00040 0.00000 -0.00508 -0.00596 -3.13494 D4 0.01108 -0.00011 0.00000 -0.00382 -0.00420 0.00688 D5 0.91562 -0.00022 0.00000 0.08973 0.08988 1.00550 D6 -2.22750 0.00007 0.00000 0.09099 0.09164 -2.13586 D7 1.14079 -0.00011 0.00000 0.05090 0.04843 1.18922 D8 -1.98724 -0.00011 0.00000 0.04938 0.04765 -1.93959 D9 1.07141 0.00042 0.00000 -0.04419 -0.04292 1.02849 D10 -1.13402 -0.00062 0.00000 -0.00958 -0.01187 -1.14589 D11 -2.70918 0.00006 0.00000 -0.07324 -0.07223 -2.78141 D12 0.42419 -0.00008 0.00000 -0.06854 -0.06792 0.35627 D13 0.43388 -0.00022 0.00000 -0.07445 -0.07391 0.35996 D14 -2.71594 -0.00036 0.00000 -0.06974 -0.06960 -2.78554 D15 0.01250 -0.00021 0.00000 -0.00334 -0.00342 0.00908 D16 -3.13654 -0.00042 0.00000 0.00279 0.00243 -3.13412 D17 1.71177 -0.00017 0.00000 -0.06513 -0.06520 1.64657 D18 -3.12047 -0.00006 0.00000 -0.00827 -0.00794 -3.12841 D19 0.01367 -0.00027 0.00000 -0.00214 -0.00210 0.01158 D20 -1.42119 -0.00002 0.00000 -0.07006 -0.06973 -1.49092 D21 1.54548 -0.00039 0.00000 -0.04802 -0.04844 1.49704 D22 -1.58916 -0.00019 0.00000 -0.05372 -0.05389 -1.64304 D23 -0.16892 0.00015 0.00000 0.00321 0.00316 -0.16575 D24 -0.51133 0.00018 0.00000 0.04241 0.04148 -0.46985 D25 1.64723 0.00007 0.00000 0.03167 0.03202 1.67925 D26 -2.63665 0.00026 0.00000 0.03997 0.03924 -2.59741 D27 1.99152 -0.00010 0.00000 -0.06046 -0.05969 1.93183 D28 -0.98808 -0.00002 0.00000 -0.05961 -0.05815 -1.04623 D29 -1.16424 -0.00048 0.00000 0.02550 0.02559 -1.13865 D30 1.18888 -0.00038 0.00000 0.03695 0.03753 1.22641 D31 2.45197 -0.00022 0.00000 0.02356 0.02355 2.47552 D32 1.86107 -0.00034 0.00000 0.01426 0.01402 1.87509 D33 -1.27258 -0.00039 0.00000 0.01541 0.01484 -1.25774 D34 0.25686 0.00006 0.00000 -0.00199 -0.00272 0.25414 D35 -0.19352 -0.00004 0.00000 0.00367 0.00341 -0.19011 D36 2.96387 -0.00018 0.00000 -0.00070 -0.00132 2.96255 D37 -2.70805 0.00011 0.00000 -0.00252 -0.00252 -2.71057 D38 3.12476 0.00001 0.00000 0.00315 0.00361 3.12837 D39 -0.00104 -0.00013 0.00000 -0.00122 -0.00112 -0.00217 D40 0.42495 0.00017 0.00000 -0.00377 -0.00343 0.42152 D41 -0.02543 0.00006 0.00000 0.00190 0.00270 -0.02273 D42 3.13196 -0.00008 0.00000 -0.00247 -0.00203 3.12993 D43 -0.51336 -0.00043 0.00000 -0.00158 -0.00113 -0.51449 D44 0.45206 -0.00028 0.00000 -0.01131 -0.01167 0.44039 D45 -2.70417 -0.00015 0.00000 -0.00725 -0.00728 -2.71144 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.245804 0.001800 NO RMS Displacement 0.053656 0.001200 NO Predicted change in Energy=-1.543621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613151 1.304148 -0.154595 2 6 0 -0.853531 0.376692 -0.738907 3 6 0 -0.412081 -0.819186 -0.051698 4 6 0 0.633585 -1.546867 -0.439601 5 1 0 -1.936285 1.225726 0.894260 6 1 0 -1.943375 2.201331 -0.692977 7 1 0 -0.525098 0.485230 -1.787294 8 1 0 -0.999420 -1.105971 0.838933 9 1 0 1.249619 -1.289751 -1.310378 10 1 0 0.943469 -2.453950 0.095517 11 6 0 1.841540 1.745690 2.343869 12 1 0 2.002706 2.700677 2.862349 13 1 0 0.789930 1.542099 2.091727 14 6 0 2.836406 0.917247 2.040972 15 1 0 2.683130 -0.044427 1.533832 16 1 0 3.883725 1.137368 2.288964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333648 0.000000 3 C 2.441660 1.448191 0.000000 4 C 3.641063 2.449730 1.331694 0.000000 5 H 1.100301 2.135520 2.720238 4.008827 0.000000 6 H 1.097196 2.125836 3.446682 4.555646 1.863109 7 H 2.126074 1.103977 2.174067 2.699674 3.119377 8 H 2.678140 2.170057 1.104733 2.120318 2.513480 9 H 4.032319 2.743511 2.137044 1.097205 4.619311 10 H 4.552160 3.455142 2.128766 1.097807 4.740357 11 C 4.286277 4.317531 4.170868 4.477477 4.079668 12 H 4.911890 5.150538 5.168395 5.551486 4.643760 13 H 3.298088 3.474425 3.408044 3.996721 2.994373 14 C 4.976822 4.651404 4.236406 4.132496 4.918199 15 H 4.809102 4.225003 3.562932 3.217515 4.833356 16 H 6.017843 5.673467 5.268847 5.021314 5.985442 6 7 8 9 10 6 H 0.000000 7 H 2.480734 0.000000 8 H 3.765108 3.107084 0.000000 9 H 4.771168 2.554922 3.116327 0.000000 10 H 5.534188 3.786879 2.478817 1.850846 0.000000 11 C 4.873974 4.925063 4.297424 4.787254 4.847536 12 H 5.334909 5.737350 5.253336 5.822569 5.945379 13 H 3.957287 4.230021 3.432716 4.450282 4.469546 14 C 5.654171 5.112922 4.500208 4.315123 4.328161 15 H 5.604164 4.647918 3.894989 3.419842 3.301662 16 H 6.631673 6.039775 5.565992 5.077862 5.133603 11 12 13 14 15 11 C 0.000000 12 H 1.098542 0.000000 13 H 1.100412 1.845803 0.000000 14 C 1.329595 2.133152 2.140345 0.000000 15 H 2.137511 3.124664 2.532294 1.097953 0.000000 16 H 2.131570 2.512158 3.126383 1.098558 1.846156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664468 -1.695695 -0.009306 2 6 0 -1.731263 -0.426939 0.396173 3 6 0 -1.342198 0.684811 -0.446382 4 6 0 -1.019673 1.887652 0.025380 5 1 0 -1.291017 -1.976883 -1.005363 6 1 0 -1.969465 -2.525160 0.640928 7 1 0 -2.091618 -0.168929 1.407281 8 1 0 -1.321339 0.480644 -1.531885 9 1 0 -1.016073 2.127579 1.096025 10 1 0 -0.734605 2.716194 -0.636008 11 6 0 2.531629 -0.833294 -0.154912 12 1 0 3.246925 -1.662820 -0.071040 13 1 0 1.541851 -1.128833 -0.534256 14 6 0 2.838346 0.415233 0.184100 15 1 0 2.133774 1.252274 0.092220 16 1 0 3.827326 0.695325 0.571785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6820574 1.5060908 1.1311156 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.8535425474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.001549 -0.003720 -0.011492 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746582401811E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646058 0.001720099 0.000686522 2 6 -0.000874703 0.001277694 -0.000995821 3 6 -0.000891969 -0.001655225 0.002068630 4 6 0.002939756 -0.003160277 -0.000815765 5 1 -0.000546673 0.000743102 -0.001948075 6 1 -0.000559785 0.000520880 0.001042932 7 1 0.000123626 0.000173753 0.000186425 8 1 0.000138219 0.000047526 0.000149020 9 1 -0.000013145 0.000039266 -0.000661876 10 1 0.000221807 0.000144388 0.000182434 11 6 0.002732856 -0.002680507 -0.001728180 12 1 0.000430973 -0.000160871 -0.000199771 13 1 0.001647799 -0.000834943 0.000184312 14 6 -0.003721115 0.003290663 0.002437879 15 1 -0.000808362 0.000425748 -0.000648799 16 1 -0.000173225 0.000108704 0.000060132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721115 RMS 0.001403784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005346144 RMS 0.000948210 Search for a saddle point. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01049 0.00009 0.00195 0.00964 0.01283 Eigenvalues --- 0.01441 0.01704 0.01754 0.01890 0.02002 Eigenvalues --- 0.02129 0.02450 0.02815 0.02964 0.03074 Eigenvalues --- 0.03689 0.04212 0.04691 0.04775 0.05700 Eigenvalues --- 0.06306 0.06758 0.06910 0.07612 0.08739 Eigenvalues --- 0.11090 0.12100 0.12334 0.18980 0.23549 Eigenvalues --- 0.28393 0.29494 0.34814 0.35447 0.36293 Eigenvalues --- 0.36655 0.36710 0.36826 0.45703 0.71071 Eigenvalues --- 0.75481 0.83299 Eigenvectors required to have negative eigenvalues: D14 R14 D13 A16 D35 1 0.26897 -0.26418 0.24285 -0.22720 -0.22052 D12 R11 A25 D28 A19 1 0.22040 0.21886 -0.21096 0.21088 0.20415 RFO step: Lambda0=3.926294754D-04 Lambda=-3.98108998D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.06363354 RMS(Int)= 0.00202240 Iteration 2 RMS(Cart)= 0.00225618 RMS(Int)= 0.00078977 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00078976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52023 0.00215 0.00000 0.00074 0.00069 2.52092 R2 2.07927 -0.00171 0.00000 -0.00659 -0.00652 2.07275 R3 2.07340 0.00008 0.00000 -0.00006 -0.00006 2.07334 R4 6.23248 -0.00019 0.00000 -0.00837 -0.00882 6.22366 R5 2.73668 0.00419 0.00000 -0.00093 -0.00065 2.73603 R6 2.08621 -0.00012 0.00000 0.00052 0.00052 2.08674 R7 2.51654 0.00352 0.00000 -0.00380 -0.00393 2.51261 R8 2.08764 0.00003 0.00000 0.00088 0.00088 2.08852 R9 2.07342 0.00017 0.00000 -0.00787 -0.00666 2.06676 R10 2.07455 0.00003 0.00000 0.00053 0.00053 2.07508 R11 6.08022 -0.00049 0.00000 0.14345 0.14284 6.22306 R12 7.70945 0.00002 0.00000 0.10568 0.10526 7.81471 R13 5.65854 0.00080 0.00000 0.11652 0.11755 5.77610 R14 8.15440 0.00058 0.00000 -0.03807 -0.03808 8.11632 R15 2.07594 -0.00017 0.00000 0.00050 0.00050 2.07645 R16 2.07948 -0.00081 0.00000 0.00336 0.00415 2.08363 R17 2.51257 -0.00535 0.00000 -0.00006 0.00004 2.51261 R18 2.07483 -0.00010 0.00000 0.00550 0.00503 2.07986 R19 2.07597 -0.00013 0.00000 0.00037 0.00037 2.07635 A1 2.13572 -0.00011 0.00000 0.00444 0.00316 2.13888 A2 2.12362 0.00113 0.00000 -0.01186 -0.01189 2.11173 A3 1.50432 -0.00067 0.00000 0.00843 0.00834 1.51266 A4 2.02377 -0.00102 0.00000 0.00759 0.00881 2.03257 A5 2.08806 -0.00008 0.00000 -0.05626 -0.05744 2.03063 A6 2.14121 0.00107 0.00000 0.01172 0.01127 2.15249 A7 2.11431 -0.00062 0.00000 -0.00517 -0.00495 2.10936 A8 2.02766 -0.00045 0.00000 -0.00655 -0.00633 2.02133 A9 2.15599 0.00050 0.00000 0.00671 0.00659 2.16258 A10 2.02069 -0.00018 0.00000 -0.00330 -0.00325 2.01743 A11 2.10650 -0.00032 0.00000 -0.00338 -0.00333 2.10317 A12 2.14598 0.00023 0.00000 0.00991 0.00791 2.15389 A13 2.13077 -0.00013 0.00000 -0.00313 -0.00357 2.12720 A14 1.63721 -0.00125 0.00000 0.00034 -0.00033 1.63688 A15 2.00644 -0.00011 0.00000 -0.00679 -0.00435 2.00208 A16 1.59049 0.00030 0.00000 -0.10163 -0.10054 1.48995 A17 1.47772 0.00037 0.00000 0.09963 0.09932 1.57703 A18 1.62851 -0.00005 0.00000 -0.07484 -0.07479 1.55372 A19 1.27651 -0.00029 0.00000 0.09086 0.09087 1.36737 A20 1.99803 -0.00009 0.00000 0.01060 0.01042 2.00845 A21 2.13238 0.00098 0.00000 -0.01225 -0.01317 2.11921 A22 1.99236 0.00012 0.00000 -0.00272 -0.00231 1.99004 A23 2.14052 -0.00089 0.00000 -0.00521 -0.00516 2.13536 A24 2.15027 0.00077 0.00000 0.00787 0.00739 2.15766 A25 2.61739 0.00041 0.00000 -0.05316 -0.05277 2.56463 A26 1.79308 0.00091 0.00000 0.02125 0.02071 1.81379 A27 0.53935 -0.00035 0.00000 -0.01732 -0.01821 0.52114 A28 2.25027 -0.00020 0.00000 -0.01301 -0.01256 2.23771 A29 2.14899 0.00069 0.00000 0.00391 0.00346 2.15245 A30 2.13776 -0.00073 0.00000 -0.00736 -0.00685 2.13091 A31 1.99639 0.00004 0.00000 0.00351 0.00344 1.99983 A32 2.46742 0.00051 0.00000 0.00542 0.00580 2.47321 D1 0.02016 -0.00032 0.00000 -0.00877 -0.00870 0.01146 D2 -3.12121 0.00018 0.00000 -0.00790 -0.00769 -3.12889 D3 -3.13494 -0.00051 0.00000 0.00626 0.00621 -3.12873 D4 0.00688 -0.00001 0.00000 0.00713 0.00722 0.01410 D5 1.00550 -0.00031 0.00000 0.07270 0.07336 1.07886 D6 -2.13586 0.00018 0.00000 0.07357 0.07437 -2.06149 D7 1.18922 -0.00047 0.00000 0.06014 0.05937 1.24859 D8 -1.93959 -0.00031 0.00000 0.04605 0.04525 -1.89434 D9 1.02849 0.00044 0.00000 0.00638 0.00663 1.03512 D10 -1.14589 -0.00044 0.00000 0.03261 0.03170 -1.11419 D11 -2.78141 0.00072 0.00000 -0.00146 -0.00060 -2.78201 D12 0.35627 0.00013 0.00000 0.00628 0.00685 0.36312 D13 0.35996 0.00025 0.00000 -0.00229 -0.00156 0.35840 D14 -2.78554 -0.00034 0.00000 0.00545 0.00589 -2.77966 D15 0.00908 -0.00016 0.00000 0.00907 0.00919 0.01827 D16 -3.13412 -0.00095 0.00000 0.00650 0.00601 -3.12811 D17 1.64657 -0.00059 0.00000 -0.11125 -0.11083 1.53574 D18 -3.12841 0.00046 0.00000 0.00096 0.00139 -3.12702 D19 0.01158 -0.00033 0.00000 -0.00161 -0.00179 0.00978 D20 -1.49092 0.00002 0.00000 -0.11936 -0.11864 -1.60956 D21 1.49704 -0.00117 0.00000 -0.05969 -0.06104 1.43600 D22 -1.64304 -0.00043 0.00000 -0.05728 -0.05807 -1.70111 D23 -0.16575 0.00011 0.00000 0.00547 0.00504 -0.16072 D24 -0.46985 -0.00012 0.00000 0.05186 0.05165 -0.41820 D25 1.67925 0.00006 0.00000 0.05246 0.05363 1.73288 D26 -2.59741 -0.00008 0.00000 0.05301 0.05015 -2.54726 D27 1.93183 0.00003 0.00000 -0.03916 -0.03833 1.89350 D28 -1.04623 0.00012 0.00000 0.00663 0.00780 -1.03843 D29 -1.13865 -0.00054 0.00000 0.06599 0.06719 -1.07146 D30 1.22641 -0.00037 0.00000 0.05342 0.05550 1.28191 D31 2.47552 -0.00037 0.00000 0.06388 0.06418 2.53970 D32 1.87509 -0.00052 0.00000 -0.00265 -0.00281 1.87227 D33 -1.25774 -0.00060 0.00000 0.00537 0.00512 -1.25262 D34 0.25414 -0.00011 0.00000 -0.04318 -0.04381 0.21033 D35 -0.19011 0.00004 0.00000 -0.03671 -0.03579 -0.22589 D36 2.96255 -0.00012 0.00000 -0.04396 -0.04371 2.91884 D37 -2.71057 -0.00011 0.00000 0.00497 0.00434 -2.70623 D38 3.12837 0.00004 0.00000 0.01143 0.01237 3.14074 D39 -0.00217 -0.00013 0.00000 0.00419 0.00445 0.00228 D40 0.42152 -0.00002 0.00000 -0.00370 -0.00421 0.41732 D41 -0.02273 0.00013 0.00000 0.00276 0.00382 -0.01891 D42 3.12993 -0.00004 0.00000 -0.00448 -0.00410 3.12583 D43 -0.51449 -0.00033 0.00000 -0.01475 -0.01271 -0.52720 D44 0.44039 -0.00023 0.00000 0.00016 0.00036 0.44075 D45 -2.71144 -0.00008 0.00000 0.00680 0.00768 -2.70377 Item Value Threshold Converged? Maximum Force 0.005346 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.189033 0.001800 NO RMS Displacement 0.063715 0.001200 NO Predicted change in Energy=-1.732380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585676 1.304808 -0.127342 2 6 0 -0.819979 0.383501 -0.714284 3 6 0 -0.445650 -0.862275 -0.078531 4 6 0 0.596960 -1.599816 -0.448489 5 1 0 -1.978624 1.184805 0.889650 6 1 0 -1.855869 2.231063 -0.649656 7 1 0 -0.429461 0.538542 -1.735475 8 1 0 -1.092832 -1.185052 0.757191 9 1 0 1.275623 -1.319480 -1.259023 10 1 0 0.843437 -2.546807 0.049761 11 6 0 1.842188 1.771139 2.358958 12 1 0 2.003556 2.732256 2.866496 13 1 0 0.783418 1.547392 2.147559 14 6 0 2.846442 0.968983 2.018516 15 1 0 2.703344 0.003055 1.510716 16 1 0 3.894291 1.223941 2.228927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334016 0.000000 3 C 2.449141 1.447847 0.000000 4 C 3.647448 2.451920 1.329614 0.000000 5 H 1.096851 2.134748 2.734578 4.022234 0.000000 6 H 1.097163 2.119135 3.447266 4.553293 1.865259 7 H 2.123697 1.104253 2.169795 2.698602 3.115902 8 H 2.687879 2.167958 1.105197 2.116859 2.533455 9 H 4.044085 2.754711 2.136674 1.093680 4.634475 10 H 4.557071 3.455058 2.125054 1.098087 4.753353 11 C 4.260212 4.296218 4.255635 4.560229 4.135367 12 H 4.887050 5.129423 5.252852 5.633338 4.707471 13 H 3.293422 3.480757 3.503225 4.084012 3.056579 14 C 4.935702 4.610165 4.311494 4.212482 4.960058 15 H 4.772158 4.184396 3.631896 3.293104 4.868581 16 H 5.965616 5.620780 5.339639 5.100446 6.023812 6 7 8 9 10 6 H 0.000000 7 H 2.465415 0.000000 8 H 3.772438 3.102292 0.000000 9 H 4.773252 2.566430 3.113320 0.000000 10 H 5.532042 3.785064 2.470622 1.845543 0.000000 11 C 4.789459 4.841907 4.463078 4.791942 4.997455 12 H 5.244967 5.648902 5.420525 5.828067 6.094948 13 H 3.906104 4.191278 3.594397 4.479511 4.600742 14 C 5.551911 5.000927 4.663549 4.294973 4.499867 15 H 5.515220 4.543013 4.048500 3.385105 3.477850 16 H 6.508830 5.906021 5.730676 5.048981 5.317425 11 12 13 14 15 11 C 0.000000 12 H 1.098809 0.000000 13 H 1.102609 1.846486 0.000000 14 C 1.329617 2.130413 2.146457 0.000000 15 H 2.141781 3.126721 2.544929 1.100616 0.000000 16 H 2.127782 2.501278 3.128701 1.098755 1.850606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565453 -1.746729 -0.004308 2 6 0 -1.667635 -0.485338 0.417653 3 6 0 -1.427531 0.660419 -0.434318 4 6 0 -1.136949 1.875373 0.021006 5 1 0 -1.279958 -2.004047 -1.031616 6 1 0 -1.767881 -2.586791 0.671772 7 1 0 -1.945776 -0.258197 1.461884 8 1 0 -1.503170 0.471718 -1.520656 9 1 0 -1.037394 2.112178 1.084091 10 1 0 -0.973113 2.724476 -0.655734 11 6 0 2.575480 -0.764088 -0.195339 12 1 0 3.317165 -1.570887 -0.115583 13 1 0 1.604370 -1.086164 -0.606387 14 6 0 2.834437 0.481167 0.192168 15 1 0 2.104278 1.301447 0.118922 16 1 0 3.807386 0.771440 0.612138 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6261801 1.4950514 1.1228331 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.6398523078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.002380 -0.005089 -0.017902 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747372501095E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123287 -0.000032797 -0.001998598 2 6 0.000287672 0.001516460 -0.001554221 3 6 -0.004604458 0.000013164 0.003395133 4 6 0.004040431 -0.005272783 0.000214138 5 1 -0.000858215 0.001015423 0.000027931 6 1 -0.000876921 0.001161975 0.001767319 7 1 0.000182184 0.000315280 0.000004608 8 1 0.000150228 0.000142323 0.000266229 9 1 0.001146244 0.001056700 -0.002586281 10 1 0.000258456 -0.000082524 0.000332275 11 6 0.001471644 -0.002377933 -0.002465531 12 1 0.000167574 -0.000288143 0.000126374 13 1 0.003451243 -0.000946772 0.000396219 14 6 -0.004260187 0.002200782 0.001428352 15 1 -0.000593970 0.002070459 0.000701718 16 1 -0.000085211 -0.000491613 -0.000055665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005272783 RMS 0.001823905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006254657 RMS 0.001138654 Search for a saddle point. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00850 -0.00052 0.00198 0.00948 0.01290 Eigenvalues --- 0.01435 0.01690 0.01757 0.01900 0.01993 Eigenvalues --- 0.02124 0.02458 0.02813 0.02950 0.03092 Eigenvalues --- 0.03656 0.04184 0.04750 0.04816 0.05756 Eigenvalues --- 0.06362 0.06748 0.06956 0.07633 0.08621 Eigenvalues --- 0.11141 0.12098 0.12336 0.19169 0.23277 Eigenvalues --- 0.28311 0.30071 0.34810 0.35449 0.36294 Eigenvalues --- 0.36654 0.36709 0.36864 0.45688 0.71048 Eigenvalues --- 0.75446 0.83273 Eigenvectors required to have negative eigenvalues: D14 R12 D13 R13 D12 1 0.29699 -0.28496 0.28009 -0.27068 0.25027 R14 D11 D28 D35 D6 1 -0.24983 0.23337 0.22786 -0.18548 -0.18498 RFO step: Lambda0=4.977182769D-04 Lambda=-5.46978111D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.07178242 RMS(Int)= 0.00280326 Iteration 2 RMS(Cart)= 0.00291776 RMS(Int)= 0.00109515 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00109515 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00148 0.00000 -0.00230 -0.00215 2.51877 R2 2.07275 0.00017 0.00000 0.00988 0.00976 2.08250 R3 2.07334 0.00036 0.00000 -0.00067 -0.00067 2.07267 R4 6.22366 0.00027 0.00000 0.01510 0.01454 6.23821 R5 2.73603 0.00371 0.00000 -0.00152 -0.00089 2.73515 R6 2.08674 0.00010 0.00000 -0.00092 -0.00092 2.08582 R7 2.51261 0.00625 0.00000 -0.00028 -0.00011 2.51249 R8 2.08852 0.00007 0.00000 -0.00009 -0.00009 2.08843 R9 2.06676 0.00234 0.00000 0.00623 0.00811 2.07486 R10 2.07508 0.00028 0.00000 0.00001 0.00001 2.07510 R11 6.22306 -0.00006 0.00000 0.13566 0.13531 6.35838 R12 7.81471 -0.00062 0.00000 0.02541 0.02365 7.83836 R13 5.77610 0.00105 0.00000 0.06127 0.06342 5.83951 R14 8.11632 0.00022 0.00000 -0.10426 -0.10451 8.01181 R15 2.07645 -0.00017 0.00000 -0.00005 -0.00005 2.07640 R16 2.08363 -0.00187 0.00000 -0.00391 -0.00219 2.08144 R17 2.51261 -0.00556 0.00000 0.00316 0.00300 2.51561 R18 2.07986 -0.00186 0.00000 -0.00602 -0.00621 2.07365 R19 2.07635 -0.00021 0.00000 -0.00011 -0.00011 2.07623 A1 2.13888 -0.00002 0.00000 -0.00474 -0.00568 2.13320 A2 2.11173 0.00181 0.00000 0.02017 0.02076 2.13249 A3 1.51266 -0.00062 0.00000 0.02567 0.02458 1.53724 A4 2.03257 -0.00179 0.00000 -0.01542 -0.01513 2.01744 A5 2.03063 -0.00041 0.00000 -0.07103 -0.07086 1.95977 A6 2.15249 -0.00049 0.00000 -0.01948 -0.01940 2.13309 A7 2.10936 0.00004 0.00000 0.01082 0.01077 2.12014 A8 2.02133 0.00045 0.00000 0.00866 0.00862 2.02995 A9 2.16258 -0.00061 0.00000 -0.01043 -0.01114 2.15144 A10 2.01743 0.00031 0.00000 0.00436 0.00470 2.02213 A11 2.10317 0.00030 0.00000 0.00606 0.00641 2.10958 A12 2.15389 -0.00021 0.00000 -0.00772 -0.00996 2.14393 A13 2.12720 0.00015 0.00000 0.00252 0.00175 2.12895 A14 1.63688 -0.00117 0.00000 0.02277 0.02085 1.65773 A15 2.00208 0.00005 0.00000 0.00520 0.00821 2.01029 A16 1.48995 0.00042 0.00000 -0.12134 -0.12004 1.36991 A17 1.57703 0.00034 0.00000 0.09860 0.09803 1.67506 A18 1.55372 -0.00020 0.00000 -0.04532 -0.04594 1.50777 A19 1.36737 -0.00068 0.00000 0.10945 0.10965 1.47702 A20 2.00845 -0.00032 0.00000 0.00367 0.00262 2.01107 A21 2.11921 0.00103 0.00000 -0.01555 -0.01697 2.10224 A22 1.99004 0.00014 0.00000 0.00137 0.00301 1.99305 A23 2.13536 -0.00064 0.00000 -0.00080 -0.00038 2.13498 A24 2.15766 0.00051 0.00000 -0.00053 -0.00258 2.15507 A25 2.56463 0.00052 0.00000 -0.08609 -0.08569 2.47893 A26 1.81379 0.00098 0.00000 0.02012 0.01876 1.83254 A27 0.52114 -0.00022 0.00000 -0.01141 -0.01244 0.50869 A28 2.23771 -0.00057 0.00000 -0.01929 -0.01856 2.21915 A29 2.15245 0.00064 0.00000 0.00077 -0.00047 2.15197 A30 2.13091 -0.00036 0.00000 0.00106 0.00219 2.13309 A31 1.99983 -0.00028 0.00000 -0.00183 -0.00172 1.99811 A32 2.47321 0.00061 0.00000 -0.00320 -0.00268 2.47053 D1 0.01146 -0.00012 0.00000 0.00419 0.00433 0.01580 D2 -3.12889 0.00022 0.00000 0.00327 0.00383 -3.12506 D3 -3.12873 -0.00050 0.00000 -0.00830 -0.00877 -3.13750 D4 0.01410 -0.00016 0.00000 -0.00922 -0.00927 0.00483 D5 1.07886 -0.00009 0.00000 0.05453 0.05461 1.13347 D6 -2.06149 0.00025 0.00000 0.05361 0.05411 -2.00738 D7 1.24859 -0.00039 0.00000 0.06262 0.06183 1.31042 D8 -1.89434 -0.00002 0.00000 0.07461 0.07415 -1.82019 D9 1.03512 0.00079 0.00000 0.05508 0.05458 1.08970 D10 -1.11419 -0.00084 0.00000 0.03582 0.03607 -1.07812 D11 -2.78201 0.00052 0.00000 0.03373 0.03484 -2.74717 D12 0.36312 -0.00008 0.00000 0.03931 0.04007 0.40319 D13 0.35840 0.00019 0.00000 0.03461 0.03532 0.39372 D14 -2.77966 -0.00041 0.00000 0.04019 0.04055 -2.73910 D15 0.01827 -0.00031 0.00000 0.00541 0.00518 0.02345 D16 -3.12811 -0.00089 0.00000 0.00572 0.00533 -3.12278 D17 1.53574 -0.00057 0.00000 -0.12528 -0.12466 1.41108 D18 -3.12702 0.00033 0.00000 -0.00044 -0.00031 -3.12733 D19 0.00978 -0.00026 0.00000 -0.00012 -0.00016 0.00962 D20 -1.60956 0.00006 0.00000 -0.13113 -0.13015 -1.73970 D21 1.43600 -0.00086 0.00000 -0.04925 -0.04981 1.38619 D22 -1.70111 -0.00031 0.00000 -0.04954 -0.04994 -1.75105 D23 -0.16072 0.00025 0.00000 0.00274 0.00208 -0.15863 D24 -0.41820 0.00018 0.00000 0.06321 0.06430 -0.35390 D25 1.73288 0.00004 0.00000 0.05109 0.05178 1.78466 D26 -2.54726 0.00006 0.00000 0.05150 0.04778 -2.49948 D27 1.89350 0.00019 0.00000 -0.03409 -0.03346 1.86004 D28 -1.03843 -0.00005 0.00000 0.03087 0.03117 -1.00726 D29 -1.07146 -0.00059 0.00000 0.08673 0.08850 -0.98296 D30 1.28191 -0.00089 0.00000 0.05991 0.06271 1.34463 D31 2.53970 -0.00069 0.00000 0.07981 0.08041 2.62011 D32 1.87227 -0.00082 0.00000 -0.02695 -0.02591 1.84636 D33 -1.25262 -0.00100 0.00000 -0.03033 -0.02924 -1.28187 D34 0.21033 0.00003 0.00000 -0.07097 -0.07145 0.13888 D35 -0.22589 -0.00013 0.00000 -0.07438 -0.07270 -0.29860 D36 2.91884 0.00002 0.00000 -0.07200 -0.07127 2.84757 D37 -2.70623 -0.00029 0.00000 -0.00160 -0.00229 -2.70851 D38 3.14074 -0.00045 0.00000 -0.00500 -0.00354 3.13720 D39 0.00228 -0.00030 0.00000 -0.00263 -0.00210 0.00018 D40 0.41732 -0.00008 0.00000 0.00207 0.00134 0.41865 D41 -0.01891 -0.00024 0.00000 -0.00133 0.00008 -0.01882 D42 3.12583 -0.00009 0.00000 0.00104 0.00152 3.12735 D43 -0.52720 -0.00088 0.00000 -0.01021 -0.00703 -0.53422 D44 0.44075 -0.00019 0.00000 0.02201 0.02274 0.46349 D45 -2.70377 -0.00033 0.00000 0.01980 0.02141 -2.68236 Item Value Threshold Converged? Maximum Force 0.006255 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.241201 0.001800 NO RMS Displacement 0.071783 0.001200 NO Predicted change in Energy=-6.342481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538086 1.298629 -0.112390 2 6 0 -0.781387 0.381374 -0.714561 3 6 0 -0.497095 -0.902460 -0.109706 4 6 0 0.555366 -1.645949 -0.437218 5 1 0 -1.976771 1.135620 0.885316 6 1 0 -1.756249 2.269870 -0.572918 7 1 0 -0.335422 0.563769 -1.707611 8 1 0 -1.220470 -1.247601 0.651187 9 1 0 1.300693 -1.329045 -1.178565 10 1 0 0.741377 -2.625406 0.023080 11 6 0 1.836984 1.787889 2.380216 12 1 0 1.984120 2.753906 2.882699 13 1 0 0.780928 1.515006 2.226997 14 6 0 2.856428 1.030113 1.981949 15 1 0 2.728005 0.061472 1.482578 16 1 0 3.902747 1.328869 2.133920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332876 0.000000 3 C 2.434844 1.447377 0.000000 4 C 3.627478 2.444150 1.329554 0.000000 5 H 1.102014 2.134815 2.708004 3.987223 0.000000 6 H 1.096810 2.129985 3.444375 4.549244 1.860538 7 H 2.128650 1.103767 2.174687 2.700048 3.121588 8 H 2.677165 2.170626 1.105148 2.120589 2.511285 9 H 4.012489 2.734208 2.134590 1.097970 4.590856 10 H 4.540083 3.450167 2.126026 1.098094 4.719862 11 C 4.224163 4.290897 4.345758 4.622956 4.147880 12 H 4.847094 5.120275 5.336659 5.694024 4.721975 13 H 3.301117 3.518339 3.596897 4.140115 3.090137 14 C 4.875460 4.574465 4.399543 4.278851 4.957172 15 H 4.719534 4.152781 3.723681 3.364708 4.862657 16 H 5.886381 5.563515 5.419529 5.163840 6.013742 6 7 8 9 10 6 H 0.000000 7 H 2.493403 0.000000 8 H 3.762724 3.102949 0.000000 9 H 4.760662 2.557246 3.116230 0.000000 10 H 5.527846 3.784921 2.478247 1.854006 0.000000 11 C 4.675963 4.788334 4.642388 4.761073 5.121877 12 H 5.115265 5.589984 5.591162 5.799261 6.217622 13 H 3.853130 4.199074 3.757761 4.467285 4.690610 14 C 5.416746 4.900841 4.855925 4.239669 4.655473 15 H 5.404685 4.451313 4.242091 3.324520 3.646387 16 H 6.343240 5.771032 5.923178 4.980738 5.485089 11 12 13 14 15 11 C 0.000000 12 H 1.098784 0.000000 13 H 1.101451 1.847292 0.000000 14 C 1.331206 2.131603 2.145430 0.000000 15 H 2.140138 3.124565 2.541265 1.097329 0.000000 16 H 2.130432 2.504501 3.128747 1.098696 1.846771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455145 -1.777850 0.009360 2 6 0 -1.613240 -0.530741 0.452401 3 6 0 -1.525493 0.616866 -0.425209 4 6 0 -1.244839 1.843523 0.004046 5 1 0 -1.234516 -2.002756 -1.046658 6 1 0 -1.525486 -2.647325 0.674234 7 1 0 -1.818732 -0.318675 1.515934 8 1 0 -1.716281 0.420592 -1.495923 9 1 0 -1.037207 2.072690 1.057568 10 1 0 -1.200610 2.702602 -0.678476 11 6 0 2.616963 -0.685048 -0.250001 12 1 0 3.378461 -1.474672 -0.187232 13 1 0 1.671512 -1.005684 -0.715308 14 6 0 2.826664 0.544659 0.214709 15 1 0 2.079394 1.346137 0.156816 16 1 0 3.774000 0.838642 0.687214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6259976 1.4794531 1.1190875 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.5305991228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.001562 -0.005206 -0.018366 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748565072140E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002149454 0.002860615 0.002181577 2 6 -0.001010759 0.002521996 -0.000718256 3 6 -0.003492264 -0.002113770 0.001484729 4 6 0.005566937 -0.005268451 -0.001034693 5 1 0.000180872 0.001051679 -0.002642688 6 1 -0.000323812 0.000372484 0.000428177 7 1 0.000093051 0.000335966 0.000351647 8 1 0.000492478 0.000242039 0.000166678 9 1 -0.000150887 -0.000424005 -0.000405323 10 1 0.000620320 0.000254361 0.000044746 11 6 0.003925285 -0.003532301 -0.002891184 12 1 0.000112873 -0.000300107 -0.000038184 13 1 0.002805145 -0.000732786 0.000141114 14 6 -0.005548910 0.004775033 0.003166311 15 1 -0.000976147 0.000139449 -0.000317253 16 1 -0.000144729 -0.000182200 0.000082601 ------------------------------------------------------------------- Cartesian Forces: Max 0.005566937 RMS 0.002158382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007324398 RMS 0.001443979 Search for a saddle point. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00791 -0.00122 0.00199 0.00936 0.01311 Eigenvalues --- 0.01447 0.01677 0.01764 0.01900 0.01986 Eigenvalues --- 0.02135 0.02481 0.02812 0.02930 0.03118 Eigenvalues --- 0.03636 0.04191 0.04775 0.04952 0.05838 Eigenvalues --- 0.06454 0.06795 0.07052 0.07678 0.08655 Eigenvalues --- 0.11186 0.12099 0.12339 0.19529 0.22960 Eigenvalues --- 0.28226 0.30699 0.34813 0.35453 0.36297 Eigenvalues --- 0.36654 0.36703 0.36917 0.45634 0.71046 Eigenvalues --- 0.75424 0.83225 Eigenvectors required to have negative eigenvalues: R12 R13 D14 D13 D6 1 0.33598 0.33460 -0.27742 -0.26396 0.23914 D12 A5 D11 A18 D28 1 -0.23072 -0.22419 -0.21725 -0.20856 -0.20532 RFO step: Lambda0=5.943049588D-04 Lambda=-1.27554322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06831835 RMS(Int)= 0.00273064 Iteration 2 RMS(Cart)= 0.00282810 RMS(Int)= 0.00119322 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00119321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51877 0.00300 0.00000 0.00337 0.00370 2.52247 R2 2.08250 -0.00264 0.00000 -0.01594 -0.01595 2.06655 R3 2.07267 0.00021 0.00000 0.00100 0.00100 2.07367 R4 6.23821 -0.00016 0.00000 -0.00092 -0.00021 6.23799 R5 2.73515 0.00618 0.00000 0.00520 0.00530 2.74045 R6 2.08582 -0.00022 0.00000 0.00142 0.00142 2.08724 R7 2.51249 0.00680 0.00000 0.00221 0.00243 2.51492 R8 2.08843 -0.00028 0.00000 -0.00077 -0.00077 2.08765 R9 2.07486 -0.00032 0.00000 -0.00440 -0.00207 2.07279 R10 2.07510 -0.00010 0.00000 -0.00075 -0.00075 2.07434 R11 6.35838 -0.00059 0.00000 0.09118 0.09007 6.44844 R12 7.83836 -0.00019 0.00000 -0.04264 -0.04495 7.79341 R13 5.83951 0.00112 0.00000 0.00133 0.00319 5.84271 R14 8.01181 0.00083 0.00000 -0.15839 -0.15824 7.85357 R15 2.07640 -0.00027 0.00000 -0.00023 -0.00023 2.07617 R16 2.08144 -0.00147 0.00000 0.00249 0.00469 2.08613 R17 2.51561 -0.00732 0.00000 -0.00599 -0.00625 2.50937 R18 2.07365 -0.00002 0.00000 0.00114 0.00033 2.07398 R19 2.07623 -0.00018 0.00000 0.00041 0.00041 2.07664 A1 2.13320 -0.00007 0.00000 0.01228 0.01297 2.14617 A2 2.13249 0.00071 0.00000 -0.02767 -0.02806 2.10443 A3 1.53724 -0.00107 0.00000 0.03581 0.03469 1.57193 A4 2.01744 -0.00064 0.00000 0.01551 0.01514 2.03258 A5 1.95977 0.00014 0.00000 -0.02245 -0.02135 1.93842 A6 2.13309 0.00218 0.00000 0.03637 0.03735 2.17044 A7 2.12014 -0.00136 0.00000 -0.01838 -0.01887 2.10127 A8 2.02995 -0.00082 0.00000 -0.01800 -0.01850 2.01146 A9 2.15144 0.00125 0.00000 0.01483 0.01304 2.16448 A10 2.02213 -0.00054 0.00000 -0.00815 -0.00727 2.01486 A11 2.10958 -0.00071 0.00000 -0.00662 -0.00574 2.10385 A12 2.14393 0.00014 0.00000 -0.00022 -0.00224 2.14170 A13 2.12895 0.00027 0.00000 -0.00169 -0.00265 2.12630 A14 1.65773 -0.00167 0.00000 0.03274 0.03139 1.68912 A15 2.01029 -0.00042 0.00000 0.00190 0.00487 2.01516 A16 1.36991 0.00038 0.00000 -0.12495 -0.12405 1.24586 A17 1.67506 0.00045 0.00000 0.08633 0.08572 1.76078 A18 1.50777 -0.00001 0.00000 -0.01918 -0.01880 1.48897 A19 1.47702 -0.00031 0.00000 0.11719 0.11790 1.59493 A20 2.01107 -0.00044 0.00000 -0.01390 -0.01526 1.99582 A21 2.10224 0.00140 0.00000 -0.00912 -0.01106 2.09118 A22 1.99305 -0.00016 0.00000 -0.00087 0.00076 1.99381 A23 2.13498 -0.00091 0.00000 0.00132 0.00143 2.13641 A24 2.15507 0.00107 0.00000 -0.00058 -0.00238 2.15269 A25 2.47893 0.00073 0.00000 -0.08470 -0.08355 2.39539 A26 1.83254 0.00155 0.00000 0.03059 0.02867 1.86121 A27 0.50869 -0.00051 0.00000 -0.01100 -0.01172 0.49698 A28 2.21915 -0.00049 0.00000 -0.02749 -0.02636 2.19279 A29 2.15197 0.00124 0.00000 0.00875 0.00740 2.15937 A30 2.13309 -0.00098 0.00000 -0.00304 -0.00175 2.13134 A31 1.99811 -0.00026 0.00000 -0.00571 -0.00565 1.99246 A32 2.47053 0.00071 0.00000 -0.00492 -0.00427 2.46626 D1 0.01580 -0.00029 0.00000 -0.00434 -0.00513 0.01066 D2 -3.12506 0.00042 0.00000 0.00072 0.00061 -3.12445 D3 -3.13750 -0.00069 0.00000 0.00823 0.00729 -3.13022 D4 0.00483 0.00002 0.00000 0.01329 0.01303 0.01786 D5 1.13347 -0.00031 0.00000 0.01823 0.01734 1.15081 D6 -2.00738 0.00040 0.00000 0.02330 0.02308 -1.98430 D7 1.31042 -0.00085 0.00000 0.05479 0.05471 1.36512 D8 -1.82019 -0.00049 0.00000 0.04327 0.04304 -1.77716 D9 1.08970 0.00036 0.00000 0.07443 0.07319 1.16289 D10 -1.07812 0.00005 0.00000 0.09347 0.09320 -0.98492 D11 -2.74717 0.00136 0.00000 0.09921 0.09988 -2.64729 D12 0.40319 0.00022 0.00000 0.09116 0.09120 0.49439 D13 0.39372 0.00068 0.00000 0.09439 0.09440 0.48812 D14 -2.73910 -0.00046 0.00000 0.08634 0.08572 -2.65339 D15 0.02345 -0.00040 0.00000 -0.00126 -0.00208 0.02137 D16 -3.12278 -0.00151 0.00000 -0.00485 -0.00597 -3.12875 D17 1.41108 -0.00102 0.00000 -0.12905 -0.12964 1.28144 D18 -3.12733 0.00080 0.00000 0.00719 0.00702 -3.12031 D19 0.00962 -0.00032 0.00000 0.00359 0.00314 0.01276 D20 -1.73970 0.00017 0.00000 -0.12060 -0.12053 -1.86024 D21 1.38619 -0.00165 0.00000 -0.04260 -0.04414 1.34205 D22 -1.75105 -0.00060 0.00000 -0.03922 -0.04046 -1.79152 D23 -0.15863 0.00016 0.00000 -0.00095 -0.00174 -0.16037 D24 -0.35390 -0.00030 0.00000 0.04689 0.04808 -0.30582 D25 1.78466 0.00015 0.00000 0.04389 0.04387 1.82853 D26 -2.49948 -0.00035 0.00000 0.02787 0.02404 -2.47544 D27 1.86004 0.00009 0.00000 0.00311 0.00375 1.86379 D28 -1.00726 0.00008 0.00000 0.08619 0.08516 -0.92210 D29 -0.98296 -0.00071 0.00000 0.09275 0.09421 -0.88875 D30 1.34463 -0.00044 0.00000 0.06100 0.06400 1.40862 D31 2.62011 -0.00072 0.00000 0.09015 0.09055 2.71066 D32 1.84636 -0.00064 0.00000 -0.02757 -0.02722 1.81914 D33 -1.28187 -0.00088 0.00000 -0.01688 -0.01630 -1.29817 D34 0.13888 -0.00025 0.00000 -0.08343 -0.08375 0.05513 D35 -0.29860 -0.00008 0.00000 -0.09092 -0.08906 -0.38766 D36 2.84757 -0.00012 0.00000 -0.08975 -0.08884 2.75873 D37 -2.70851 -0.00037 0.00000 0.00827 0.00730 -2.70121 D38 3.13720 -0.00020 0.00000 0.00078 0.00199 3.13919 D39 0.00018 -0.00024 0.00000 0.00195 0.00221 0.00239 D40 0.41865 -0.00010 0.00000 -0.00328 -0.00451 0.41415 D41 -0.01882 0.00007 0.00000 -0.01076 -0.00982 -0.02864 D42 3.12735 0.00003 0.00000 -0.00960 -0.00960 3.11775 D43 -0.53422 -0.00041 0.00000 -0.00142 0.00219 -0.53203 D44 0.46349 -0.00019 0.00000 0.04126 0.04178 0.50527 D45 -2.68236 -0.00016 0.00000 0.04018 0.04158 -2.64077 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.245186 0.001800 NO RMS Displacement 0.067909 0.001200 NO Predicted change in Energy=-2.698801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491924 1.315873 -0.078188 2 6 0 -0.777906 0.370223 -0.692771 3 6 0 -0.539300 -0.954909 -0.154141 4 6 0 0.536698 -1.687962 -0.429806 5 1 0 -1.954760 1.169511 0.901743 6 1 0 -1.642234 2.295890 -0.548426 7 1 0 -0.315372 0.569521 -1.675777 8 1 0 -1.323542 -1.340916 0.521440 9 1 0 1.345638 -1.332311 -1.079623 10 1 0 0.675294 -2.693042 -0.010832 11 6 0 1.832699 1.797175 2.408177 12 1 0 1.969626 2.770788 2.898473 13 1 0 0.778957 1.482527 2.311782 14 6 0 2.852873 1.081961 1.948792 15 1 0 2.741218 0.106729 1.457902 16 1 0 3.893205 1.424998 2.036230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334836 0.000000 3 C 2.463678 1.450183 0.000000 4 C 3.641698 2.456310 1.330837 0.000000 5 H 1.093574 2.136895 2.762532 4.018151 0.000000 6 H 1.097338 2.115678 3.455375 4.542344 1.862630 7 H 2.119813 1.104517 2.165504 2.715639 3.113068 8 H 2.728815 2.167953 1.104738 2.117971 2.616354 9 H 4.008430 2.749130 2.133527 1.096874 4.591030 10 H 4.557715 3.458385 2.125296 1.097695 4.761228 11 C 4.179328 4.297363 4.445877 4.677600 4.124095 12 H 4.791619 5.119441 5.430836 5.745535 4.685278 13 H 3.301004 3.562075 3.709403 4.198451 3.091827 14 C 4.800065 4.546096 4.480849 4.323756 4.921109 15 H 4.662734 4.132682 3.806252 3.412369 4.846754 16 H 5.786387 5.511740 5.487147 5.199806 5.962468 6 7 8 9 10 6 H 0.000000 7 H 2.451904 0.000000 8 H 3.804278 3.081223 0.000000 9 H 4.730052 2.594479 3.112554 0.000000 10 H 5.527150 3.794440 2.471215 1.855603 0.000000 11 C 4.589704 4.774938 4.834175 4.711228 5.230033 12 H 5.015195 5.566917 5.779390 5.748916 6.323986 13 H 3.834646 4.234591 3.949386 4.443655 4.779191 14 C 5.283532 4.841268 5.034889 4.155932 4.778350 15 H 5.294566 4.401916 4.415304 3.233809 3.776764 16 H 6.170898 5.676527 6.095843 4.878667 5.612813 11 12 13 14 15 11 C 0.000000 12 H 1.098663 0.000000 13 H 1.103934 1.849734 0.000000 14 C 1.327900 2.129356 2.143209 0.000000 15 H 2.141503 3.125349 2.544091 1.097505 0.000000 16 H 2.126627 2.500953 3.126944 1.098913 1.843738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330304 -1.820939 0.021022 2 6 0 -1.575841 -0.581267 0.450802 3 6 0 -1.626067 0.587259 -0.406552 4 6 0 -1.332696 1.820686 -0.001928 5 1 0 -1.134386 -2.059142 -1.028158 6 1 0 -1.317318 -2.663205 0.724279 7 1 0 -1.752415 -0.386439 1.523566 8 1 0 -1.931209 0.396772 -1.451085 9 1 0 -1.007337 2.047358 1.020762 10 1 0 -1.394253 2.682180 -0.679403 11 6 0 2.655508 -0.605386 -0.299153 12 1 0 3.433716 -1.378661 -0.239985 13 1 0 1.735078 -0.927407 -0.816628 14 6 0 2.808605 0.600692 0.234941 15 1 0 2.047057 1.389517 0.186830 16 1 0 3.725834 0.892767 0.765028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6018498 1.4675271 1.1118300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.3350216163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.002144 -0.004013 -0.017350 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750404554894E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083301 -0.002296023 -0.004185902 2 6 0.001147490 0.001223957 -0.000986944 3 6 -0.005130306 0.001313952 0.003056944 4 6 0.002879868 -0.002019791 -0.000801795 5 1 -0.001469111 0.000398931 0.001754740 6 1 -0.001006593 0.001315320 0.001898582 7 1 0.000262479 0.000327883 -0.000285002 8 1 -0.000086293 0.000027181 0.000354799 9 1 0.000468069 -0.000467189 -0.000869709 10 1 0.000680729 0.000023227 -0.000065860 11 6 -0.001321577 -0.001613634 -0.002824390 12 1 0.000018869 -0.000324761 0.000212403 13 1 0.004147279 -0.000144849 0.000625123 14 6 -0.001278460 0.002204961 0.002079534 15 1 -0.001513556 0.000223314 -0.000197459 16 1 0.000117811 -0.000192478 0.000234935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130306 RMS 0.001698804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004454273 RMS 0.000891699 Search for a saddle point. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00760 -0.00159 0.00202 0.00940 0.01332 Eigenvalues --- 0.01482 0.01678 0.01772 0.01901 0.01985 Eigenvalues --- 0.02171 0.02487 0.02803 0.02921 0.03155 Eigenvalues --- 0.03614 0.04306 0.04811 0.05045 0.05925 Eigenvalues --- 0.06531 0.06823 0.07217 0.07748 0.08899 Eigenvalues --- 0.11269 0.12107 0.12343 0.19959 0.22596 Eigenvalues --- 0.28278 0.31249 0.34820 0.35461 0.36302 Eigenvalues --- 0.36654 0.36701 0.36975 0.45627 0.70985 Eigenvalues --- 0.75536 0.83151 Eigenvectors required to have negative eigenvalues: R12 R13 D14 D13 D6 1 0.35633 0.33262 -0.27643 -0.26123 0.24412 D12 A5 A18 D11 D5 1 -0.22659 -0.22486 -0.21612 -0.21139 0.19190 RFO step: Lambda0=1.869930134D-04 Lambda=-1.74164055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.07149882 RMS(Int)= 0.00322840 Iteration 2 RMS(Cart)= 0.00315448 RMS(Int)= 0.00140262 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00140259 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52247 -0.00081 0.00000 -0.00222 -0.00172 2.52076 R2 2.06655 0.00209 0.00000 0.01747 0.01734 2.08389 R3 2.07367 0.00050 0.00000 -0.00026 -0.00026 2.07341 R4 6.23799 0.00044 0.00000 0.01703 0.01634 6.25433 R5 2.74045 0.00109 0.00000 0.00390 0.00498 2.74542 R6 2.08724 0.00042 0.00000 -0.00138 -0.00138 2.08586 R7 2.51492 0.00445 0.00000 0.00369 0.00426 2.51917 R8 2.08765 0.00027 0.00000 -0.00083 -0.00083 2.08682 R9 2.07279 0.00055 0.00000 0.00310 0.00563 2.07842 R10 2.07434 0.00004 0.00000 -0.00011 -0.00011 2.07423 R11 6.44844 -0.00049 0.00000 0.07586 0.07442 6.52286 R12 7.79341 -0.00099 0.00000 -0.06240 -0.06479 7.72861 R13 5.84271 0.00110 0.00000 0.01142 0.01416 5.85687 R14 7.85357 0.00046 0.00000 -0.14525 -0.14469 7.70889 R15 2.07617 -0.00019 0.00000 -0.00043 -0.00043 2.07574 R16 2.08613 -0.00252 0.00000 -0.01052 -0.00828 2.07785 R17 2.50937 -0.00350 0.00000 -0.00115 -0.00154 2.50783 R18 2.07398 -0.00023 0.00000 0.00134 0.00016 2.07414 R19 2.07664 0.00007 0.00000 -0.00181 -0.00181 2.07484 A1 2.14617 -0.00001 0.00000 -0.00657 -0.00727 2.13890 A2 2.10443 0.00189 0.00000 0.04152 0.04218 2.14661 A3 1.57193 -0.00006 0.00000 0.02657 0.02445 1.59637 A4 2.03258 -0.00187 0.00000 -0.03494 -0.03503 1.99755 A5 1.93842 -0.00077 0.00000 -0.05419 -0.05421 1.88422 A6 2.17044 -0.00214 0.00000 -0.03576 -0.03509 2.13535 A7 2.10127 0.00086 0.00000 0.01878 0.01844 2.11971 A8 2.01146 0.00128 0.00000 0.01699 0.01666 2.02811 A9 2.16448 -0.00168 0.00000 -0.02396 -0.02464 2.13983 A10 2.01486 0.00082 0.00000 0.01118 0.01152 2.02638 A11 2.10385 0.00087 0.00000 0.01278 0.01312 2.11697 A12 2.14170 -0.00002 0.00000 -0.00572 -0.00825 2.13345 A13 2.12630 0.00052 0.00000 0.00804 0.00737 2.13366 A14 1.68912 -0.00047 0.00000 0.02700 0.02503 1.71415 A15 2.01516 -0.00050 0.00000 -0.00235 0.00084 2.01600 A16 1.24586 0.00030 0.00000 -0.12096 -0.11932 1.12654 A17 1.76078 -0.00013 0.00000 0.08239 0.08028 1.84107 A18 1.48897 -0.00040 0.00000 -0.02038 -0.02107 1.46790 A19 1.59493 -0.00037 0.00000 0.11450 0.11458 1.70950 A20 1.99582 -0.00034 0.00000 -0.01424 -0.01555 1.98026 A21 2.09118 0.00067 0.00000 -0.00976 -0.01102 2.08015 A22 1.99381 0.00018 0.00000 0.00857 0.01098 2.00479 A23 2.13641 -0.00016 0.00000 0.00267 0.00346 2.13987 A24 2.15269 -0.00001 0.00000 -0.01086 -0.01419 2.13850 A25 2.39539 0.00027 0.00000 -0.09509 -0.09466 2.30073 A26 1.86121 -0.00002 0.00000 0.00522 0.00201 1.86322 A27 0.49698 -0.00038 0.00000 -0.02715 -0.02724 0.46973 A28 2.19279 -0.00003 0.00000 -0.01101 -0.00948 2.18331 A29 2.15937 -0.00049 0.00000 -0.02937 -0.03108 2.12829 A30 2.13134 0.00024 0.00000 0.01413 0.01592 2.14726 A31 1.99246 0.00024 0.00000 0.01523 0.01516 2.00762 A32 2.46626 0.00053 0.00000 0.01206 0.01241 2.47867 D1 0.01066 0.00010 0.00000 0.01548 0.01579 0.02645 D2 -3.12445 -0.00008 0.00000 0.01294 0.01363 -3.11082 D3 -3.13022 0.00005 0.00000 -0.00217 -0.00255 -3.13277 D4 0.01786 -0.00013 0.00000 -0.00471 -0.00471 0.01315 D5 1.15081 0.00049 0.00000 0.03384 0.03434 1.18515 D6 -1.98430 0.00031 0.00000 0.03130 0.03218 -1.95212 D7 1.36512 0.00027 0.00000 0.05318 0.05265 1.41778 D8 -1.77716 0.00032 0.00000 0.07019 0.06958 -1.70758 D9 1.16289 0.00081 0.00000 0.08720 0.08647 1.24936 D10 -0.98492 -0.00105 0.00000 0.04292 0.04367 -0.94125 D11 -2.64729 -0.00028 0.00000 0.05748 0.05878 -2.58851 D12 0.49439 -0.00032 0.00000 0.05921 0.06030 0.55469 D13 0.48812 -0.00011 0.00000 0.05993 0.06085 0.54898 D14 -2.65339 -0.00015 0.00000 0.06165 0.06238 -2.59101 D15 0.02137 0.00001 0.00000 0.00754 0.00756 0.02893 D16 -3.12875 -0.00024 0.00000 0.00264 0.00255 -3.12620 D17 1.28144 0.00007 0.00000 -0.11892 -0.11776 1.16368 D18 -3.12031 0.00006 0.00000 0.00573 0.00597 -3.11435 D19 0.01276 -0.00019 0.00000 0.00083 0.00095 0.01371 D20 -1.86024 0.00012 0.00000 -0.12073 -0.11935 -1.97959 D21 1.34205 -0.00023 0.00000 -0.04326 -0.04404 1.29801 D22 -1.79152 0.00000 0.00000 -0.03870 -0.03937 -1.83089 D23 -0.16037 0.00015 0.00000 0.00151 0.00096 -0.15941 D24 -0.30582 0.00013 0.00000 0.06752 0.06867 -0.23715 D25 1.82853 0.00024 0.00000 0.06148 0.06158 1.89012 D26 -2.47544 -0.00024 0.00000 0.02790 0.02469 -2.45075 D27 1.86379 0.00003 0.00000 -0.01625 -0.01536 1.84843 D28 -0.92210 -0.00043 0.00000 0.04409 0.04368 -0.87842 D29 -0.88875 0.00023 0.00000 0.11696 0.11867 -0.77009 D30 1.40862 -0.00045 0.00000 0.06756 0.07052 1.47914 D31 2.71066 -0.00026 0.00000 0.09402 0.09494 2.80560 D32 1.81914 -0.00076 0.00000 -0.03974 -0.03739 1.78174 D33 -1.29817 -0.00113 0.00000 -0.05717 -0.05441 -1.35258 D34 0.05513 -0.00017 0.00000 -0.08841 -0.08857 -0.03344 D35 -0.38766 0.00003 0.00000 -0.07620 -0.07405 -0.46171 D36 2.75873 0.00021 0.00000 -0.07446 -0.07354 2.68520 D37 -2.70121 -0.00065 0.00000 -0.01925 -0.01955 -2.72077 D38 3.13919 -0.00045 0.00000 -0.00704 -0.00504 3.13415 D39 0.00239 -0.00027 0.00000 -0.00530 -0.00452 -0.00213 D40 0.41415 -0.00024 0.00000 -0.00036 -0.00115 0.41299 D41 -0.02864 -0.00005 0.00000 0.01185 0.01336 -0.01528 D42 3.11775 0.00014 0.00000 0.01358 0.01388 3.13163 D43 -0.53203 -0.00056 0.00000 -0.00770 -0.00389 -0.53592 D44 0.50527 -0.00008 0.00000 0.03080 0.03159 0.53686 D45 -2.64077 -0.00025 0.00000 0.02920 0.03113 -2.60964 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.225939 0.001800 NO RMS Displacement 0.071599 0.001200 NO Predicted change in Energy=-5.293916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431317 1.308553 -0.066470 2 6 0 -0.736249 0.367542 -0.707359 3 6 0 -0.590802 -0.981154 -0.187226 4 6 0 0.497726 -1.720230 -0.401707 5 1 0 -1.916673 1.128020 0.907128 6 1 0 -1.554715 2.327828 -0.453380 7 1 0 -0.233639 0.576409 -1.667623 8 1 0 -1.440518 -1.368989 0.401878 9 1 0 1.363056 -1.340647 -0.964555 10 1 0 0.595628 -2.743894 -0.017869 11 6 0 1.823313 1.798742 2.420126 12 1 0 1.927042 2.774843 2.913104 13 1 0 0.796268 1.408204 2.379284 14 6 0 2.856610 1.144227 1.905277 15 1 0 2.741482 0.166004 1.421000 16 1 0 3.883955 1.530598 1.933366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333927 0.000000 3 C 2.442091 1.452816 0.000000 4 C 3.606538 2.444363 1.333089 0.000000 5 H 1.102749 2.139694 2.721058 3.956626 0.000000 6 H 1.097199 2.139418 3.456780 4.538938 1.849739 7 H 2.129357 1.103789 2.178335 2.722497 3.125095 8 H 2.718211 2.177600 1.104300 2.127418 2.591728 9 H 3.953902 2.718666 2.133316 1.099854 4.511556 10 H 4.531358 3.454031 2.131561 1.097636 4.707334 11 C 4.125052 4.287289 4.511546 4.701391 4.089807 12 H 4.722970 5.098624 5.482618 5.765119 4.637900 13 H 3.309649 3.599854 3.770936 4.196443 3.099321 14 C 4.722405 4.509738 4.558559 4.369396 4.876555 15 H 4.574957 4.082296 3.873819 3.451750 4.784134 16 H 5.683377 5.447239 5.552410 5.242804 5.904449 6 7 8 9 10 6 H 0.000000 7 H 2.507408 0.000000 8 H 3.796177 3.086092 0.000000 9 H 4.715124 2.592073 3.118970 0.000000 10 H 5.525940 3.799182 2.492477 1.858565 0.000000 11 C 4.466323 4.736543 4.975985 4.639360 5.299676 12 H 4.863710 5.521297 5.900683 5.682568 6.389032 13 H 3.794313 4.257939 4.077517 4.365626 4.798595 14 C 5.140424 4.757906 5.200171 4.079368 4.891627 15 H 5.161791 4.308058 4.569894 3.140212 3.891342 16 H 5.992601 5.552674 6.253245 4.795512 5.735128 11 12 13 14 15 11 C 0.000000 12 H 1.098436 0.000000 13 H 1.099549 1.852382 0.000000 14 C 1.327088 2.130427 2.130582 0.000000 15 H 2.122998 3.113796 2.499045 1.097588 0.000000 16 H 2.134264 2.517447 3.122121 1.097957 1.851994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226065 -1.822090 0.031568 2 6 0 -1.530642 -0.606865 0.489631 3 6 0 -1.711788 0.533388 -0.392234 4 6 0 -1.409803 1.779295 -0.026656 5 1 0 -1.069428 -2.030195 -1.039978 6 1 0 -1.094813 -2.692092 0.687095 7 1 0 -1.655369 -0.412831 1.569048 8 1 0 -2.119596 0.312572 -1.394437 9 1 0 -0.979528 2.013832 0.957993 10 1 0 -1.562260 2.638367 -0.692656 11 6 0 2.672509 -0.529801 -0.352052 12 1 0 3.454512 -1.300693 -0.324503 13 1 0 1.774128 -0.802765 -0.924251 14 6 0 2.797928 0.638422 0.264946 15 1 0 2.012256 1.403787 0.224508 16 1 0 3.687267 0.915920 0.845964 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6580087 1.4563820 1.1161856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.3958434865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.001297 -0.004400 -0.014765 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751624061221E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001545411 0.001495731 0.002784191 2 6 -0.002508672 0.001633565 0.002056379 3 6 0.000758865 -0.000751843 -0.001535398 4 6 0.001835940 -0.001333104 0.000047969 5 1 0.000565248 -0.000126837 -0.003019252 6 1 0.000790610 -0.000328493 -0.000805286 7 1 -0.000154676 0.000025174 0.000493226 8 1 0.000544068 0.000337590 -0.000132048 9 1 -0.000893279 -0.001488066 -0.000040192 10 1 0.000429031 0.000399545 0.000025270 11 6 0.001224771 0.000094519 -0.000615774 12 1 -0.000365706 -0.000165735 -0.000095254 13 1 0.000709251 0.000401183 0.000383658 14 6 -0.002017332 0.000455846 0.001229104 15 1 0.000851077 -0.000553898 -0.000876914 16 1 -0.000223783 -0.000095178 0.000100320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019252 RMS 0.001114582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922486 RMS 0.000736911 Search for a saddle point. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00729 -0.00181 0.00201 0.00931 0.01352 Eigenvalues --- 0.01524 0.01658 0.01774 0.01889 0.01970 Eigenvalues --- 0.02177 0.02509 0.02769 0.02903 0.03181 Eigenvalues --- 0.03595 0.04385 0.04878 0.05167 0.06006 Eigenvalues --- 0.06549 0.06853 0.07359 0.07796 0.09204 Eigenvalues --- 0.11277 0.12117 0.12341 0.20369 0.22173 Eigenvalues --- 0.28304 0.31594 0.34825 0.35466 0.36309 Eigenvalues --- 0.36652 0.36701 0.37027 0.45473 0.70810 Eigenvalues --- 0.75488 0.83057 Eigenvectors required to have negative eigenvalues: R12 R13 D14 D6 D13 1 0.35257 0.34075 -0.26390 0.25803 -0.24939 A5 A18 D12 D5 D11 1 -0.23651 -0.23120 -0.21223 0.20370 -0.19771 RFO step: Lambda0=1.775473178D-04 Lambda=-1.81558498D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.06681208 RMS(Int)= 0.00264615 Iteration 2 RMS(Cart)= 0.00274654 RMS(Int)= 0.00115542 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52076 -0.00007 0.00000 -0.00102 -0.00062 2.52014 R2 2.08389 -0.00292 0.00000 -0.01809 -0.01801 2.06588 R3 2.07341 -0.00011 0.00000 0.00139 0.00139 2.07480 R4 6.25433 -0.00034 0.00000 0.00202 0.00303 6.25736 R5 2.74542 0.00204 0.00000 -0.00057 -0.00039 2.74503 R6 2.08586 -0.00049 0.00000 0.00160 0.00160 2.08746 R7 2.51917 0.00198 0.00000 0.00295 0.00306 2.52224 R8 2.08682 -0.00061 0.00000 -0.00185 -0.00185 2.08497 R9 2.07842 -0.00106 0.00000 0.00142 0.00330 2.08172 R10 2.07423 -0.00033 0.00000 -0.00101 -0.00101 2.07322 R11 6.52286 -0.00058 0.00000 0.08125 0.07960 6.60247 R12 7.72861 0.00011 0.00000 -0.06640 -0.06931 7.65931 R13 5.85687 0.00063 0.00000 0.01630 0.01865 5.87552 R14 7.70889 0.00065 0.00000 -0.16399 -0.16337 7.54552 R15 2.07574 -0.00022 0.00000 -0.00093 -0.00093 2.07481 R16 2.07785 -0.00048 0.00000 0.00357 0.00623 2.08408 R17 2.50783 -0.00069 0.00000 0.00006 -0.00018 2.50765 R18 2.07414 0.00042 0.00000 0.00116 -0.00005 2.07409 R19 2.07484 -0.00024 0.00000 0.00031 0.00031 2.07515 A1 2.13890 -0.00013 0.00000 0.01684 0.01753 2.15643 A2 2.14661 -0.00081 0.00000 -0.03511 -0.03555 2.11106 A3 1.59637 -0.00056 0.00000 0.02498 0.02401 1.62038 A4 1.99755 0.00094 0.00000 0.01838 0.01811 2.01567 A5 1.88422 0.00031 0.00000 -0.01643 -0.01574 1.86847 A6 2.13535 0.00289 0.00000 0.03906 0.04017 2.17552 A7 2.11971 -0.00154 0.00000 -0.02019 -0.02075 2.09896 A8 2.02811 -0.00135 0.00000 -0.01885 -0.01941 2.00870 A9 2.13983 0.00210 0.00000 0.01196 0.00984 2.14968 A10 2.02638 -0.00110 0.00000 -0.00689 -0.00587 2.02051 A11 2.11697 -0.00101 0.00000 -0.00506 -0.00403 2.11293 A12 2.13345 0.00018 0.00000 -0.00304 -0.00529 2.12816 A13 2.13366 0.00019 0.00000 -0.00385 -0.00455 2.12912 A14 1.71415 -0.00078 0.00000 0.03018 0.02833 1.74248 A15 2.01600 -0.00037 0.00000 0.00692 0.00985 2.02585 A16 1.12654 0.00038 0.00000 -0.11102 -0.11011 1.01643 A17 1.84107 0.00011 0.00000 0.07418 0.07316 1.91423 A18 1.46790 0.00001 0.00000 -0.02510 -0.02446 1.44344 A19 1.70950 -0.00033 0.00000 0.10492 0.10485 1.81436 A20 1.98026 -0.00021 0.00000 -0.02333 -0.02459 1.95567 A21 2.08015 0.00019 0.00000 -0.01559 -0.01706 2.06309 A22 2.00479 -0.00051 0.00000 -0.00349 -0.00204 2.00275 A23 2.13987 0.00003 0.00000 0.00490 0.00462 2.14449 A24 2.13850 0.00049 0.00000 -0.00142 -0.00259 2.13591 A25 2.30073 0.00029 0.00000 -0.09936 -0.09758 2.20315 A26 1.86322 0.00084 0.00000 0.02457 0.02226 1.88548 A27 0.46973 0.00006 0.00000 0.00881 0.00903 0.47877 A28 2.18331 -0.00017 0.00000 -0.01584 -0.01483 2.16848 A29 2.12829 0.00116 0.00000 0.02640 0.02501 2.15330 A30 2.14726 -0.00073 0.00000 -0.00879 -0.00747 2.13979 A31 2.00762 -0.00042 0.00000 -0.01767 -0.01764 1.98998 A32 2.47867 -0.00021 0.00000 -0.03760 -0.03694 2.44173 D1 0.02645 -0.00051 0.00000 0.00193 0.00102 0.02747 D2 -3.11082 -0.00008 0.00000 -0.00395 -0.00431 -3.11512 D3 -3.13277 -0.00060 0.00000 0.01018 0.00947 -3.12330 D4 0.01315 -0.00017 0.00000 0.00430 0.00414 0.01729 D5 1.18515 -0.00034 0.00000 0.02300 0.02256 1.20772 D6 -1.95212 0.00009 0.00000 0.01712 0.01724 -1.93488 D7 1.41778 -0.00046 0.00000 0.04695 0.04714 1.46492 D8 -1.70758 -0.00036 0.00000 0.03986 0.03962 -1.66796 D9 1.24936 -0.00045 0.00000 0.05980 0.05865 1.30802 D10 -0.94125 0.00057 0.00000 0.09175 0.09141 -0.84983 D11 -2.58851 0.00051 0.00000 0.08754 0.08810 -2.50040 D12 0.55469 -0.00007 0.00000 0.07453 0.07456 0.62925 D13 0.54898 0.00010 0.00000 0.09311 0.09317 0.64215 D14 -2.59101 -0.00048 0.00000 0.08010 0.07963 -2.51139 D15 0.02893 -0.00048 0.00000 -0.01702 -0.01764 0.01129 D16 -3.12620 -0.00091 0.00000 -0.01498 -0.01604 3.14094 D17 1.16368 -0.00054 0.00000 -0.12975 -0.13016 1.03352 D18 -3.11435 0.00013 0.00000 -0.00335 -0.00340 -3.11775 D19 0.01371 -0.00030 0.00000 -0.00130 -0.00180 0.01190 D20 -1.97959 0.00007 0.00000 -0.11607 -0.11593 -2.09552 D21 1.29801 -0.00090 0.00000 -0.04642 -0.04791 1.25011 D22 -1.83089 -0.00050 0.00000 -0.04826 -0.04932 -1.88021 D23 -0.15941 -0.00004 0.00000 -0.01098 -0.01160 -0.17101 D24 -0.23715 -0.00031 0.00000 0.05310 0.05421 -0.18294 D25 1.89012 0.00021 0.00000 0.04949 0.04934 1.93945 D26 -2.45075 -0.00021 0.00000 0.01489 0.01157 -2.43919 D27 1.84843 -0.00006 0.00000 0.00649 0.00767 1.85610 D28 -0.87842 -0.00008 0.00000 0.08561 0.08418 -0.79424 D29 -0.77009 -0.00041 0.00000 0.10891 0.10978 -0.66031 D30 1.47914 0.00050 0.00000 0.10852 0.11119 1.59033 D31 2.80560 -0.00013 0.00000 0.10962 0.11032 2.91592 D32 1.78174 0.00016 0.00000 -0.01548 -0.01535 1.76639 D33 -1.35258 0.00003 0.00000 -0.01437 -0.01365 -1.36622 D34 -0.03344 0.00007 0.00000 -0.08817 -0.08720 -0.12064 D35 -0.46171 0.00003 0.00000 -0.10375 -0.10233 -0.56404 D36 2.68520 -0.00004 0.00000 -0.09130 -0.09019 2.59500 D37 -2.72077 0.00010 0.00000 0.00606 0.00604 -2.71472 D38 3.13415 0.00005 0.00000 -0.00952 -0.00909 3.12507 D39 -0.00213 -0.00002 0.00000 0.00293 0.00305 0.00092 D40 0.41299 0.00023 0.00000 0.00482 0.00416 0.41716 D41 -0.01528 0.00018 0.00000 -0.01076 -0.01096 -0.02624 D42 3.13163 0.00011 0.00000 0.00169 0.00118 3.13280 D43 -0.53592 0.00035 0.00000 0.03837 0.04099 -0.49493 D44 0.53686 -0.00014 0.00000 0.05562 0.05581 0.59267 D45 -2.60964 -0.00008 0.00000 0.04411 0.04463 -2.56501 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.263815 0.001800 NO RMS Displacement 0.066466 0.001200 NO Predicted change in Energy=-3.521147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383272 1.320101 -0.024941 2 6 0 -0.723149 0.361197 -0.675498 3 6 0 -0.621283 -1.018243 -0.231830 4 6 0 0.479983 -1.756027 -0.387832 5 1 0 -1.895506 1.161502 0.927733 6 1 0 -1.435319 2.341180 -0.425126 7 1 0 -0.203333 0.587961 -1.623439 8 1 0 -1.517476 -1.430571 0.262273 9 1 0 1.390081 -1.352046 -0.859047 10 1 0 0.535908 -2.796561 -0.044630 11 6 0 1.811421 1.801515 2.436686 12 1 0 1.898037 2.786858 2.913212 13 1 0 0.800028 1.362653 2.464193 14 6 0 2.837364 1.186873 1.861735 15 1 0 2.763635 0.195613 1.396319 16 1 0 3.844048 1.624052 1.825166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333598 0.000000 3 C 2.468053 1.452609 0.000000 4 C 3.614689 2.452125 1.334709 0.000000 5 H 1.093218 2.141321 2.778402 3.985679 0.000000 6 H 1.097935 2.119011 3.462043 4.522928 1.853009 7 H 2.117424 1.104638 2.165906 2.736408 3.114623 8 H 2.768881 2.172741 1.103320 2.125653 2.702700 9 H 3.940506 2.726652 2.133169 1.101599 4.506172 10 H 4.542086 3.457550 2.129918 1.097099 4.745895 11 C 4.061703 4.264300 4.581492 4.733575 4.053130 12 H 4.642317 5.062933 5.542298 5.791854 4.579834 13 H 3.311253 3.630515 3.867471 4.238235 3.109192 14 C 4.625047 4.449331 4.605192 4.390724 4.824216 15 H 4.525626 4.059250 3.947402 3.493874 4.781224 16 H 5.553391 5.357930 5.581410 5.257302 5.827677 6 7 8 9 10 6 H 0.000000 7 H 2.455101 0.000000 8 H 3.834759 3.058980 0.000000 9 H 4.670234 2.624289 3.117276 0.000000 10 H 5.516058 3.807113 2.485257 1.865345 0.000000 11 C 4.361482 4.692182 5.124062 4.580866 5.378305 12 H 4.738606 5.461878 6.039861 5.623032 6.463652 13 H 3.781858 4.279675 4.245159 4.331474 4.864464 14 C 4.981764 4.663794 5.326718 3.992918 4.979827 15 H 5.054931 4.251562 4.717886 3.060813 3.999026 16 H 5.783580 5.417348 6.365477 4.699373 5.829386 11 12 13 14 15 11 C 0.000000 12 H 1.097944 0.000000 13 H 1.102847 1.853538 0.000000 14 C 1.326994 2.132579 2.131805 0.000000 15 H 2.137287 3.124864 2.521525 1.097563 0.000000 16 H 2.130029 2.514542 3.121337 1.098123 1.841640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102871 -1.844365 0.035532 2 6 0 -1.479442 -0.646363 0.484385 3 6 0 -1.793997 0.491311 -0.362270 4 6 0 -1.485979 1.749185 -0.039276 5 1 0 -0.970302 -2.078326 -1.024097 6 1 0 -0.895798 -2.668446 0.730853 7 1 0 -1.572592 -0.462564 1.569634 8 1 0 -2.301915 0.255757 -1.312980 9 1 0 -0.959365 1.998447 0.895640 10 1 0 -1.732377 2.594338 -0.693976 11 6 0 2.688946 -0.453296 -0.393978 12 1 0 3.479048 -1.215159 -0.365989 13 1 0 1.821799 -0.710392 -1.025034 14 6 0 2.761420 0.684712 0.284695 15 1 0 1.983653 1.458397 0.250994 16 1 0 3.619387 0.940842 0.920434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6714167 1.4568635 1.1189539 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.3809308739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.001340 -0.003534 -0.016006 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754340137280E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617764 -0.000488473 -0.003096436 2 6 -0.000161194 -0.000111888 -0.001226560 3 6 0.000927348 0.000560314 0.001931052 4 6 -0.000039644 0.002275201 -0.000923582 5 1 -0.001673346 -0.000934400 0.001779002 6 1 -0.000321252 0.000815824 0.001133267 7 1 0.000415072 0.000160370 -0.000237468 8 1 -0.000253383 -0.000150204 0.000185590 9 1 -0.001563831 -0.002411410 0.000744022 10 1 0.000851876 0.000158782 -0.000416006 11 6 -0.001507095 -0.002637572 -0.001714691 12 1 0.000004921 -0.000073594 -0.000224474 13 1 0.002588194 0.001247819 0.000386167 14 6 0.000303490 0.001067924 0.002206095 15 1 -0.001445446 -0.000019598 -0.000584976 16 1 0.000256525 0.000540905 0.000058997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096436 RMS 0.001236995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389701 RMS 0.000622802 Search for a saddle point. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00689 -0.00074 0.00208 0.00937 0.01371 Eigenvalues --- 0.01586 0.01668 0.01779 0.01887 0.01991 Eigenvalues --- 0.02192 0.02502 0.02705 0.02905 0.03255 Eigenvalues --- 0.03580 0.04414 0.04976 0.05228 0.06065 Eigenvalues --- 0.06552 0.06857 0.07393 0.07867 0.09429 Eigenvalues --- 0.11281 0.12127 0.12339 0.20725 0.22193 Eigenvalues --- 0.28393 0.31937 0.34833 0.35472 0.36318 Eigenvalues --- 0.36652 0.36705 0.37087 0.45418 0.70627 Eigenvalues --- 0.75474 0.82969 Eigenvectors required to have negative eigenvalues: R12 R13 D6 D14 A5 1 -0.34849 -0.34307 -0.26855 0.25383 0.25189 A18 D13 D5 D12 D11 1 0.24213 0.23739 -0.21516 0.20292 0.18648 RFO step: Lambda0=1.094303663D-04 Lambda=-9.41938218D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.07329795 RMS(Int)= 0.00304651 Iteration 2 RMS(Cart)= 0.00312378 RMS(Int)= 0.00144288 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00144287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 -0.00046 0.00000 -0.00253 -0.00209 2.51805 R2 2.06588 0.00239 0.00000 0.00520 0.00504 2.07093 R3 2.07480 0.00036 0.00000 -0.00035 -0.00035 2.07445 R4 6.25736 0.00020 0.00000 -0.00488 -0.00481 6.25255 R5 2.74503 -0.00005 0.00000 -0.00517 -0.00434 2.74069 R6 2.08746 0.00043 0.00000 -0.00032 -0.00032 2.08715 R7 2.52224 -0.00079 0.00000 -0.00293 -0.00273 2.51951 R8 2.08497 0.00035 0.00000 0.00068 0.00068 2.08565 R9 2.08172 -0.00200 0.00000 -0.00737 -0.00446 2.07726 R10 2.07322 -0.00024 0.00000 0.00042 0.00042 2.07364 R11 6.60247 -0.00084 0.00000 -0.11269 -0.11519 6.48728 R12 7.65931 -0.00054 0.00000 0.02158 0.01971 7.67901 R13 5.87552 0.00075 0.00000 -0.06638 -0.06425 5.81127 R14 7.54552 0.00071 0.00000 0.13409 0.13511 7.68063 R15 2.07481 -0.00016 0.00000 0.00025 0.00025 2.07506 R16 2.08408 -0.00206 0.00000 -0.00148 0.00068 2.08476 R17 2.50765 -0.00194 0.00000 0.00438 0.00421 2.51187 R18 2.07409 -0.00022 0.00000 0.00544 0.00364 2.07773 R19 2.07515 0.00045 0.00000 0.00013 0.00013 2.07528 A1 2.15643 -0.00041 0.00000 -0.00191 -0.00244 2.15398 A2 2.11106 0.00104 0.00000 0.00197 0.00209 2.11315 A3 1.62038 -0.00008 0.00000 -0.01726 -0.01832 1.60206 A4 2.01567 -0.00063 0.00000 -0.00002 0.00038 2.01605 A5 1.86847 -0.00053 0.00000 0.05333 0.05334 1.92181 A6 2.17552 -0.00157 0.00000 -0.00834 -0.00755 2.16797 A7 2.09896 0.00077 0.00000 0.00392 0.00353 2.10249 A8 2.00870 0.00080 0.00000 0.00442 0.00402 2.01272 A9 2.14968 -0.00040 0.00000 0.00367 0.00210 2.15178 A10 2.02051 0.00024 0.00000 -0.00121 -0.00043 2.02009 A11 2.11293 0.00017 0.00000 -0.00242 -0.00164 2.11129 A12 2.12816 0.00006 0.00000 0.01371 0.00997 2.13812 A13 2.12912 0.00070 0.00000 0.00170 0.00113 2.13025 A14 1.74248 -0.00019 0.00000 -0.01461 -0.01710 1.72538 A15 2.02585 -0.00076 0.00000 -0.01539 -0.01109 2.01476 A16 1.01643 0.00039 0.00000 0.12177 0.12299 1.13942 A17 1.91423 -0.00038 0.00000 -0.09236 -0.09402 1.82021 A18 1.44344 -0.00045 0.00000 0.04556 0.04563 1.48907 A19 1.81436 -0.00018 0.00000 -0.11974 -0.11945 1.69491 A20 1.95567 -0.00025 0.00000 0.01908 0.01811 1.97378 A21 2.06309 0.00056 0.00000 0.01851 0.01698 2.08007 A22 2.00275 -0.00008 0.00000 -0.00491 -0.00313 1.99963 A23 2.14449 -0.00013 0.00000 -0.00260 -0.00246 2.14203 A24 2.13591 0.00021 0.00000 0.00751 0.00558 2.14149 A25 2.20315 0.00018 0.00000 0.08798 0.08911 2.29226 A26 1.88548 -0.00078 0.00000 -0.00773 -0.01052 1.87496 A27 0.47877 -0.00032 0.00000 0.01011 0.01009 0.48885 A28 2.16848 0.00047 0.00000 0.00936 0.01064 2.17912 A29 2.15330 -0.00102 0.00000 0.00153 0.00005 2.15335 A30 2.13979 0.00043 0.00000 -0.00576 -0.00410 2.13569 A31 1.98998 0.00060 0.00000 0.00424 0.00406 1.99404 A32 2.44173 0.00040 0.00000 0.01236 0.01364 2.45537 D1 0.02747 -0.00028 0.00000 -0.00266 -0.00282 0.02465 D2 -3.11512 -0.00020 0.00000 -0.00456 -0.00431 -3.11943 D3 -3.12330 -0.00029 0.00000 0.00253 0.00222 -3.12108 D4 0.01729 -0.00020 0.00000 0.00063 0.00073 0.01802 D5 1.20772 0.00010 0.00000 -0.05069 -0.05041 1.15731 D6 -1.93488 0.00019 0.00000 -0.05260 -0.05190 -1.98677 D7 1.46492 0.00015 0.00000 -0.05828 -0.05857 1.40634 D8 -1.66796 0.00014 0.00000 -0.06322 -0.06337 -1.73132 D9 1.30802 0.00006 0.00000 -0.05467 -0.05519 1.25283 D10 -0.84983 -0.00089 0.00000 -0.06393 -0.06420 -0.91403 D11 -2.50040 -0.00049 0.00000 -0.06264 -0.06146 -2.56186 D12 0.62925 -0.00006 0.00000 -0.05844 -0.05772 0.57153 D13 0.64215 -0.00057 0.00000 -0.06082 -0.06004 0.58210 D14 -2.51139 -0.00014 0.00000 -0.05662 -0.05630 -2.56768 D15 0.01129 0.00027 0.00000 0.00282 0.00254 0.01383 D16 3.14094 0.00036 0.00000 0.00412 0.00343 -3.13882 D17 1.03352 0.00061 0.00000 0.13637 0.13689 1.17041 D18 -3.11775 -0.00018 0.00000 -0.00161 -0.00140 -3.11915 D19 0.01190 -0.00010 0.00000 -0.00031 -0.00052 0.01139 D20 -2.09552 0.00015 0.00000 0.13194 0.13294 -1.96258 D21 1.25011 0.00012 0.00000 0.06394 0.06261 1.31272 D22 -1.88021 0.00003 0.00000 0.06262 0.06171 -1.81850 D23 -0.17101 0.00015 0.00000 0.00587 0.00537 -0.16564 D24 -0.18294 0.00019 0.00000 -0.07009 -0.06945 -0.25240 D25 1.93945 0.00032 0.00000 -0.06633 -0.06600 1.87345 D26 -2.43919 -0.00032 0.00000 -0.01558 -0.01999 -2.45918 D27 1.85610 -0.00052 0.00000 0.01496 0.01660 1.87269 D28 -0.79424 -0.00079 0.00000 -0.04995 -0.05014 -0.84439 D29 -0.66031 0.00067 0.00000 -0.12478 -0.12284 -0.78315 D30 1.59033 0.00026 0.00000 -0.11543 -0.11113 1.47920 D31 2.91592 0.00035 0.00000 -0.11315 -0.11189 2.80403 D32 1.76639 -0.00040 0.00000 0.02204 0.02295 1.78934 D33 -1.36622 -0.00051 0.00000 0.02199 0.02334 -1.34289 D34 -0.12064 -0.00017 0.00000 0.08509 0.08556 -0.03508 D35 -0.56404 0.00028 0.00000 0.07895 0.08095 -0.48309 D36 2.59500 0.00016 0.00000 0.07828 0.07947 2.67447 D37 -2.71472 -0.00047 0.00000 0.00538 0.00525 -2.70947 D38 3.12507 -0.00001 0.00000 -0.00076 0.00064 3.12571 D39 0.00092 -0.00013 0.00000 -0.00143 -0.00084 0.00008 D40 0.41716 -0.00035 0.00000 0.00543 0.00484 0.42200 D41 -0.02624 0.00010 0.00000 -0.00071 0.00023 -0.02601 D42 3.13280 -0.00002 0.00000 -0.00138 -0.00126 3.13155 D43 -0.49493 0.00017 0.00000 -0.03250 -0.02795 -0.52287 D44 0.59267 0.00000 0.00000 -0.04020 -0.03956 0.55311 D45 -2.56501 0.00012 0.00000 -0.03967 -0.03826 -2.60327 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.276729 0.001800 NO RMS Displacement 0.073570 0.001200 NO Predicted change in Energy=-3.610853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434009 1.320846 -0.060470 2 6 0 -0.756762 0.364057 -0.694058 3 6 0 -0.582049 -0.983576 -0.187342 4 6 0 0.514233 -1.710619 -0.404526 5 1 0 -1.904679 1.179516 0.919052 6 1 0 -1.550204 2.319519 -0.501156 7 1 0 -0.283813 0.566219 -1.671456 8 1 0 -1.420194 -1.383997 0.408712 9 1 0 1.372033 -1.329533 -0.976607 10 1 0 0.623974 -2.729967 -0.013365 11 6 0 1.819144 1.792472 2.425681 12 1 0 1.930155 2.768967 2.915483 13 1 0 0.784569 1.410863 2.392561 14 6 0 2.846314 1.128825 1.904791 15 1 0 2.749663 0.144287 1.424984 16 1 0 3.872790 1.518176 1.932691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332495 0.000000 3 C 2.460141 1.450311 0.000000 4 C 3.619918 2.450213 1.333265 0.000000 5 H 1.095887 2.141216 2.766301 3.994480 0.000000 6 H 1.097749 2.119101 3.456333 4.529156 1.855331 7 H 2.118416 1.104471 2.166426 2.725065 3.116740 8 H 2.745268 2.170699 1.103677 2.123687 2.658339 9 H 3.967076 2.734932 2.135665 1.099238 4.541551 10 H 4.543853 3.455830 2.129470 1.097324 4.748425 11 C 4.121454 4.290505 4.505558 4.688765 4.063558 12 H 4.719210 5.102146 5.479075 5.752737 4.606304 13 H 3.308708 3.605374 3.775828 4.200051 3.075191 14 C 4.713840 4.507887 4.537943 4.339815 4.852441 15 H 4.592818 4.102884 3.869363 3.432919 4.794848 16 H 5.672191 5.446518 5.531627 5.212256 5.875483 6 7 8 9 10 6 H 0.000000 7 H 2.459147 0.000000 8 H 3.815861 3.069495 0.000000 9 H 4.699054 2.611230 3.117468 0.000000 10 H 5.519266 3.799761 2.483628 1.857052 0.000000 11 C 4.494070 4.765780 4.965020 4.639222 5.275399 12 H 4.897787 5.549212 5.895409 5.679574 6.365731 13 H 3.827586 4.286151 4.075276 4.382485 4.791737 14 C 5.151282 4.785788 5.172583 4.064416 4.848546 15 H 5.189461 4.355221 4.555894 3.136502 3.853406 16 H 5.997885 5.583319 6.225817 4.777787 5.691104 11 12 13 14 15 11 C 0.000000 12 H 1.098076 0.000000 13 H 1.103208 1.852096 0.000000 14 C 1.329222 2.133286 2.137349 0.000000 15 H 2.140975 3.127639 2.530221 1.099487 0.000000 16 H 2.129727 2.510814 3.124117 1.098192 1.845739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226895 -1.828539 0.032520 2 6 0 -1.542797 -0.609151 0.467076 3 6 0 -1.703466 0.547094 -0.393553 4 6 0 -1.388722 1.787391 -0.019124 5 1 0 -1.037013 -2.063396 -1.020929 6 1 0 -1.136902 -2.672493 0.728721 7 1 0 -1.703787 -0.422642 1.543716 8 1 0 -2.102058 0.342247 -1.402149 9 1 0 -0.970856 2.017359 0.971242 10 1 0 -1.521042 2.648432 -0.686371 11 6 0 2.669042 -0.538783 -0.347722 12 1 0 3.451078 -1.308695 -0.309940 13 1 0 1.774717 -0.821448 -0.928541 14 6 0 2.785453 0.634565 0.265904 15 1 0 2.015700 1.418487 0.223257 16 1 0 3.674470 0.906686 0.850391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6367792 1.4650767 1.1178449 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.3869087759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.001041 0.004862 0.017817 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751977202475E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427247 0.001143085 -0.001154007 2 6 0.000244321 0.000122977 -0.002054906 3 6 -0.000123021 -0.000515399 0.001961676 4 6 0.001156071 -0.000397094 -0.000498896 5 1 -0.000741452 -0.000504515 0.000430151 6 1 -0.000254569 0.000940534 0.001197020 7 1 0.000447731 0.000248403 -0.000215091 8 1 -0.000158107 -0.000165759 0.000302393 9 1 -0.000693844 -0.000994560 0.000027397 10 1 0.000375015 -0.000019314 -0.000118513 11 6 0.000559947 -0.003829173 -0.002887939 12 1 0.000098850 -0.000106384 -0.000248624 13 1 0.003225274 0.000798570 0.000307577 14 6 -0.002732891 0.001693715 0.002964735 15 1 -0.001191088 0.001422398 0.000031051 16 1 0.000215011 0.000162517 -0.000044024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829173 RMS 0.001255148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005132810 RMS 0.000775041 Search for a saddle point. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00379 -0.00012 0.00147 0.00957 0.01371 Eigenvalues --- 0.01572 0.01672 0.01774 0.01885 0.02021 Eigenvalues --- 0.02197 0.02500 0.02766 0.02931 0.03338 Eigenvalues --- 0.03571 0.04727 0.05113 0.05382 0.06044 Eigenvalues --- 0.06560 0.06871 0.07533 0.07834 0.09356 Eigenvalues --- 0.11294 0.12119 0.12346 0.20496 0.22568 Eigenvalues --- 0.28511 0.31636 0.34832 0.35472 0.36315 Eigenvalues --- 0.36656 0.36722 0.37029 0.45663 0.71354 Eigenvalues --- 0.75544 0.83158 Eigenvectors required to have negative eigenvalues: R12 R13 R14 D6 D5 1 0.45866 0.37302 0.24009 0.23542 0.22238 D14 D13 D12 R11 A18 1 -0.22008 -0.20859 -0.20766 0.20231 -0.20067 RFO step: Lambda0=6.295751502D-05 Lambda=-8.71718005D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.06075594 RMS(Int)= 0.00175530 Iteration 2 RMS(Cart)= 0.00182349 RMS(Int)= 0.00091603 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00091603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51805 0.00162 0.00000 0.00485 0.00507 2.52312 R2 2.07093 0.00077 0.00000 -0.00126 -0.00145 2.06947 R3 2.07445 0.00040 0.00000 -0.00021 -0.00021 2.07423 R4 6.25255 0.00018 0.00000 -0.09109 -0.09062 6.16193 R5 2.74069 0.00213 0.00000 0.00897 0.00942 2.75011 R6 2.08715 0.00043 0.00000 -0.00001 -0.00001 2.08714 R7 2.51951 0.00099 0.00000 0.00678 0.00673 2.52624 R8 2.08565 0.00034 0.00000 0.00034 0.00034 2.08599 R9 2.07726 -0.00090 0.00000 0.00101 0.00295 2.08021 R10 2.07364 0.00001 0.00000 -0.00022 -0.00022 2.07342 R11 6.48728 -0.00030 0.00000 -0.18316 -0.18497 6.30231 R12 7.67901 -0.00071 0.00000 -0.05670 -0.05770 7.62131 R13 5.81127 0.00098 0.00000 -0.10237 -0.10130 5.70997 R14 7.68063 0.00038 0.00000 0.01250 0.01304 7.69368 R15 2.07506 -0.00020 0.00000 0.00038 0.00038 2.07545 R16 2.08476 -0.00225 0.00000 -0.01102 -0.00956 2.07521 R17 2.51187 -0.00513 0.00000 -0.01018 -0.01015 2.50172 R18 2.07773 -0.00123 0.00000 -0.00805 -0.00930 2.06843 R19 2.07528 0.00026 0.00000 0.00038 0.00038 2.07566 A1 2.15398 -0.00046 0.00000 -0.00975 -0.00991 2.14407 A2 2.11315 0.00119 0.00000 0.01473 0.01484 2.12799 A3 1.60206 -0.00048 0.00000 -0.04034 -0.04044 1.56162 A4 2.01605 -0.00072 0.00000 -0.00509 -0.00538 2.01066 A5 1.92181 -0.00048 0.00000 0.02357 0.02358 1.94539 A6 2.16797 -0.00105 0.00000 0.00357 0.00400 2.17197 A7 2.10249 0.00045 0.00000 -0.00241 -0.00264 2.09985 A8 2.01272 0.00061 0.00000 -0.00114 -0.00137 2.01135 A9 2.15178 -0.00039 0.00000 0.01015 0.00902 2.16080 A10 2.02009 0.00030 0.00000 -0.00450 -0.00394 2.01615 A11 2.11129 0.00009 0.00000 -0.00565 -0.00509 2.10620 A12 2.13812 -0.00018 0.00000 -0.00740 -0.00929 2.12884 A13 2.13025 0.00048 0.00000 0.00339 0.00302 2.13328 A14 1.72538 -0.00070 0.00000 -0.03090 -0.03222 1.69316 A15 2.01476 -0.00031 0.00000 0.00403 0.00628 2.02104 A16 1.13942 0.00047 0.00000 0.10104 0.10196 1.24138 A17 1.82021 0.00003 0.00000 -0.06175 -0.06264 1.75757 A18 1.48907 -0.00031 0.00000 0.01780 0.01801 1.50707 A19 1.69491 -0.00034 0.00000 -0.09734 -0.09720 1.59772 A20 1.97378 -0.00034 0.00000 -0.00559 -0.00563 1.96815 A21 2.08007 0.00085 0.00000 0.02488 0.02404 2.10412 A22 1.99963 -0.00008 0.00000 -0.00254 -0.00230 1.99732 A23 2.14203 -0.00040 0.00000 -0.00021 -0.00028 2.14175 A24 2.14149 0.00048 0.00000 0.00270 0.00250 2.14399 A25 2.29226 0.00035 0.00000 0.06313 0.06386 2.35612 A26 1.87496 0.00000 0.00000 -0.00749 -0.00901 1.86595 A27 0.48885 -0.00045 0.00000 0.01283 0.01276 0.50161 A28 2.17912 0.00002 0.00000 -0.00885 -0.00810 2.17103 A29 2.15335 -0.00040 0.00000 -0.00876 -0.00964 2.14371 A30 2.13569 0.00012 0.00000 0.00943 0.01028 2.14597 A31 1.99404 0.00028 0.00000 -0.00065 -0.00062 1.99343 A32 2.45537 0.00070 0.00000 0.01183 0.01304 2.46841 D1 0.02465 -0.00031 0.00000 0.00068 0.00064 0.02529 D2 -3.11943 0.00001 0.00000 0.00796 0.00809 -3.11134 D3 -3.12108 -0.00056 0.00000 -0.02950 -0.02957 3.13253 D4 0.01802 -0.00024 0.00000 -0.02222 -0.02212 -0.00410 D5 1.15731 -0.00002 0.00000 -0.03523 -0.03499 1.12232 D6 -1.98677 0.00029 0.00000 -0.02795 -0.02753 -2.01431 D7 1.40634 -0.00018 0.00000 -0.06000 -0.05975 1.34659 D8 -1.73132 0.00006 0.00000 -0.03140 -0.03146 -1.76278 D9 1.25283 0.00018 0.00000 -0.02356 -0.02355 1.22928 D10 -0.91403 -0.00077 0.00000 -0.02784 -0.02746 -0.94150 D11 -2.56186 -0.00003 0.00000 -0.07011 -0.06942 -2.63128 D12 0.57153 0.00003 0.00000 -0.07119 -0.07087 0.50067 D13 0.58210 -0.00033 0.00000 -0.07705 -0.07653 0.50557 D14 -2.56768 -0.00027 0.00000 -0.07813 -0.07798 -2.64566 D15 0.01383 0.00007 0.00000 0.00318 0.00316 0.01699 D16 -3.13882 -0.00007 0.00000 0.00564 0.00502 -3.13380 D17 1.17041 0.00021 0.00000 0.10493 0.10487 1.27527 D18 -3.11915 0.00000 0.00000 0.00431 0.00467 -3.11448 D19 0.01139 -0.00014 0.00000 0.00676 0.00653 0.01792 D20 -1.96258 0.00014 0.00000 0.10605 0.10638 -1.85620 D21 1.31272 -0.00023 0.00000 0.03422 0.03258 1.34530 D22 -1.81850 -0.00010 0.00000 0.03191 0.03084 -1.78766 D23 -0.16564 0.00027 0.00000 0.00141 0.00152 -0.16412 D24 -0.25240 0.00021 0.00000 -0.07093 -0.06958 -0.32198 D25 1.87345 0.00028 0.00000 -0.07568 -0.07569 1.79776 D26 -2.45918 -0.00003 0.00000 -0.03775 -0.04017 -2.49935 D27 1.87269 -0.00062 0.00000 0.00403 0.00468 1.87737 D28 -0.84439 -0.00075 0.00000 -0.03907 -0.03908 -0.88347 D29 -0.78315 0.00019 0.00000 -0.09393 -0.09288 -0.87603 D30 1.47920 -0.00026 0.00000 -0.11352 -0.11068 1.36852 D31 2.80403 -0.00016 0.00000 -0.08114 -0.08084 2.72320 D32 1.78934 -0.00068 0.00000 -0.01265 -0.01240 1.77694 D33 -1.34289 -0.00085 0.00000 -0.00567 -0.00511 -1.34800 D34 -0.03508 -0.00034 0.00000 0.05848 0.05903 0.02395 D35 -0.48309 0.00001 0.00000 0.04187 0.04343 -0.43965 D36 2.67447 -0.00003 0.00000 0.04054 0.04157 2.71605 D37 -2.70947 -0.00055 0.00000 0.01152 0.01128 -2.69819 D38 3.12571 -0.00020 0.00000 -0.00509 -0.00432 3.12139 D39 0.00008 -0.00024 0.00000 -0.00642 -0.00618 -0.00610 D40 0.42200 -0.00037 0.00000 0.00396 0.00339 0.42538 D41 -0.02601 -0.00001 0.00000 -0.01265 -0.01221 -0.03822 D42 3.13155 -0.00006 0.00000 -0.01398 -0.01407 3.11748 D43 -0.52287 -0.00028 0.00000 -0.02587 -0.02214 -0.54501 D44 0.55311 -0.00008 0.00000 -0.00215 -0.00128 0.55183 D45 -2.60327 -0.00004 0.00000 -0.00082 0.00053 -2.60274 Item Value Threshold Converged? Maximum Force 0.005133 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.247162 0.001800 NO RMS Displacement 0.060961 0.001200 NO Predicted change in Energy=-3.733859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468139 1.335745 -0.076466 2 6 0 -0.761656 0.380644 -0.685865 3 6 0 -0.526610 -0.946471 -0.136871 4 6 0 0.559456 -1.679429 -0.402093 5 1 0 -1.916727 1.202540 0.913639 6 1 0 -1.612610 2.326833 -0.525550 7 1 0 -0.303474 0.570000 -1.672809 8 1 0 -1.311541 -1.327136 0.539504 9 1 0 1.366820 -1.310650 -1.053190 10 1 0 0.706977 -2.681058 0.020797 11 6 0 1.795547 1.762782 2.386882 12 1 0 1.914763 2.737162 2.879415 13 1 0 0.755868 1.418433 2.306697 14 6 0 2.819587 1.071108 1.911997 15 1 0 2.704873 0.091526 1.437300 16 1 0 3.858032 1.424026 1.971587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335179 0.000000 3 C 2.469542 1.455293 0.000000 4 C 3.648074 2.463690 1.336828 0.000000 5 H 1.095118 2.137315 2.766631 4.020992 0.000000 6 H 1.097635 2.130134 3.470589 4.558864 1.851428 7 H 2.119226 1.104466 2.169927 2.723839 3.113263 8 H 2.737678 2.172652 1.103859 2.123992 2.627829 9 H 3.999299 2.743322 2.134794 1.100801 4.578889 10 H 4.568949 3.468469 2.134335 1.097205 4.771093 11 C 4.111215 4.229819 4.370560 4.599469 4.033026 12 H 4.705871 5.042581 5.350461 5.666694 4.571615 13 H 3.260753 3.512167 3.634357 4.119814 3.021587 14 C 4.733773 4.477827 4.411975 4.246017 4.842176 15 H 4.610162 4.075322 3.741382 3.335036 4.782025 16 H 5.707049 5.430674 5.412018 5.113355 5.875045 6 7 8 9 10 6 H 0.000000 7 H 2.473156 0.000000 8 H 3.817915 3.083773 0.000000 9 H 4.731457 2.590493 3.116178 0.000000 10 H 5.545985 3.802459 2.485272 1.861950 0.000000 11 C 4.518401 4.723315 4.755459 4.632913 5.150831 12 H 4.919809 5.508167 5.692340 5.670133 6.244001 13 H 3.802171 4.204582 3.864622 4.371498 4.693992 14 C 5.211799 4.780737 4.970063 4.071319 4.703032 15 H 5.243094 4.353374 4.353185 3.155793 3.699364 16 H 6.081010 5.597241 6.028618 4.778480 5.530501 11 12 13 14 15 11 C 0.000000 12 H 1.098279 0.000000 13 H 1.098152 1.846642 0.000000 14 C 1.323853 2.128459 2.129638 0.000000 15 H 2.126423 3.115021 2.512997 1.094567 0.000000 16 H 2.130979 2.514910 3.120216 1.098395 1.841411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308980 -1.821492 0.027840 2 6 0 -1.558093 -0.580195 0.451898 3 6 0 -1.602091 0.591056 -0.410723 4 6 0 -1.293031 1.826409 -0.003916 5 1 0 -1.091422 -2.059171 -1.018803 6 1 0 -1.277484 -2.675026 0.717254 7 1 0 -1.744524 -0.383802 1.522654 8 1 0 -1.904620 0.401264 -1.455213 9 1 0 -0.964640 2.035995 1.025645 10 1 0 -1.342101 2.692924 -0.675186 11 6 0 2.601818 -0.600382 -0.313675 12 1 0 3.367458 -1.386398 -0.266857 13 1 0 1.688609 -0.887175 -0.851946 14 6 0 2.760176 0.587111 0.249681 15 1 0 2.006136 1.378161 0.188526 16 1 0 3.663795 0.868184 0.807302 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5923488 1.5185687 1.1418498 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.7394963509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.000218 0.003216 0.014265 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750702121774E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003311569 -0.002318455 -0.000682228 2 6 0.000897341 -0.001289388 -0.000157442 3 6 0.001040223 0.000965295 0.000515447 4 6 -0.002497880 0.004879617 -0.001206298 5 1 -0.001677014 -0.000608302 0.001072444 6 1 -0.000496012 -0.000238592 -0.000205615 7 1 0.000289111 0.000045603 -0.000177321 8 1 -0.000186502 -0.000129911 0.000092924 9 1 -0.001139262 -0.001953861 0.000746036 10 1 0.000284036 0.000480671 -0.000127379 11 6 -0.001913518 0.002643701 0.000172185 12 1 0.000065199 0.000239927 -0.000069366 13 1 -0.000211517 -0.000684642 0.000570089 14 6 0.003023524 -0.000305837 0.001026646 15 1 -0.000787991 -0.002138750 -0.002050425 16 1 -0.000001307 0.000412924 0.000480302 ------------------------------------------------------------------- Cartesian Forces: Max 0.004879617 RMS 0.001411375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004038989 RMS 0.000908788 Search for a saddle point. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00690 0.00017 0.00038 0.00997 0.01362 Eigenvalues --- 0.01555 0.01718 0.01775 0.01876 0.02025 Eigenvalues --- 0.02199 0.02509 0.02796 0.02951 0.03343 Eigenvalues --- 0.03609 0.04760 0.05072 0.05542 0.06010 Eigenvalues --- 0.06552 0.06879 0.07538 0.07820 0.09486 Eigenvalues --- 0.11431 0.12126 0.12354 0.20229 0.22956 Eigenvalues --- 0.28560 0.31289 0.34851 0.35467 0.36313 Eigenvalues --- 0.36661 0.36727 0.36982 0.45800 0.71648 Eigenvalues --- 0.75555 0.83221 Eigenvectors required to have negative eigenvalues: R12 R13 R11 A5 D6 1 0.41983 0.41529 0.40527 -0.21081 0.20036 R14 D5 D17 D20 A18 1 0.19949 0.16744 -0.15025 -0.14391 -0.14348 RFO step: Lambda0=9.929403710D-05 Lambda=-7.65518246D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.06166980 RMS(Int)= 0.00196063 Iteration 2 RMS(Cart)= 0.00219663 RMS(Int)= 0.00080417 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00080416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52312 -0.00229 0.00000 -0.00372 -0.00339 2.51973 R2 2.06947 0.00162 0.00000 0.00218 0.00259 2.07207 R3 2.07423 -0.00007 0.00000 -0.00012 -0.00012 2.07411 R4 6.16193 -0.00015 0.00000 -0.11449 -0.11463 6.04730 R5 2.75011 -0.00373 0.00000 -0.00869 -0.00879 2.74132 R6 2.08714 0.00029 0.00000 -0.00057 -0.00057 2.08657 R7 2.52624 -0.00404 0.00000 -0.00320 -0.00287 2.52337 R8 2.08599 0.00023 0.00000 -0.00034 -0.00034 2.08565 R9 2.08021 -0.00153 0.00000 -0.00509 -0.00404 2.07617 R10 2.07342 -0.00045 0.00000 0.00046 0.00046 2.07388 R11 6.30231 -0.00089 0.00000 -0.08657 -0.08673 6.21558 R12 7.62131 0.00011 0.00000 0.13148 0.12912 7.75043 R13 5.70997 0.00006 0.00000 0.06364 0.06597 5.77594 R14 7.69368 0.00077 0.00000 0.10825 0.10812 7.80180 R15 2.07545 0.00019 0.00000 -0.00059 -0.00059 2.07486 R16 2.07521 0.00030 0.00000 0.00235 0.00436 2.07957 R17 2.50172 0.00260 0.00000 0.00749 0.00713 2.50885 R18 2.06843 0.00200 0.00000 0.01292 0.01293 2.08136 R19 2.07566 0.00016 0.00000 -0.00154 -0.00154 2.07412 A1 2.14407 0.00040 0.00000 0.00816 0.00926 2.15333 A2 2.12799 -0.00018 0.00000 -0.00048 -0.00139 2.12659 A3 1.56162 0.00088 0.00000 -0.05870 -0.06062 1.50100 A4 2.01066 -0.00020 0.00000 -0.00785 -0.00806 2.00260 A5 1.94539 -0.00019 0.00000 -0.01931 -0.01884 1.92655 A6 2.17197 -0.00194 0.00000 -0.01334 -0.01342 2.15855 A7 2.09985 0.00104 0.00000 0.00566 0.00570 2.10555 A8 2.01135 0.00090 0.00000 0.00769 0.00773 2.01908 A9 2.16080 -0.00152 0.00000 -0.00922 -0.00913 2.15167 A10 2.01615 0.00079 0.00000 0.00663 0.00658 2.02273 A11 2.10620 0.00074 0.00000 0.00259 0.00255 2.10874 A12 2.12884 0.00052 0.00000 0.00917 0.01034 2.13917 A13 2.13328 -0.00010 0.00000 -0.00413 -0.00511 2.12817 A14 1.69316 0.00084 0.00000 -0.06306 -0.06421 1.62895 A15 2.02104 -0.00041 0.00000 -0.00507 -0.00526 2.01578 A16 1.24138 -0.00004 0.00000 0.08300 0.08334 1.32472 A17 1.75757 -0.00058 0.00000 -0.01383 -0.01373 1.74384 A18 1.50707 -0.00050 0.00000 -0.07236 -0.07154 1.43554 A19 1.59772 0.00018 0.00000 -0.07835 -0.07792 1.51979 A20 1.96815 0.00035 0.00000 0.02281 0.02226 1.99041 A21 2.10412 -0.00089 0.00000 0.00149 -0.00058 2.10354 A22 1.99732 0.00037 0.00000 0.00356 0.00446 2.00178 A23 2.14175 0.00054 0.00000 0.00040 0.00080 2.14255 A24 2.14399 -0.00091 0.00000 -0.00404 -0.00535 2.13864 A25 2.35612 -0.00059 0.00000 0.07825 0.07933 2.43545 A26 1.86595 -0.00094 0.00000 0.00019 -0.00162 1.86433 A27 0.50161 -0.00009 0.00000 -0.00444 -0.00434 0.49728 A28 2.17103 0.00062 0.00000 0.00969 0.01059 2.18162 A29 2.14371 -0.00090 0.00000 -0.00056 -0.00168 2.14203 A30 2.14597 0.00032 0.00000 -0.00601 -0.00515 2.14081 A31 1.99343 0.00058 0.00000 0.00650 0.00677 2.00020 A32 2.46841 -0.00020 0.00000 0.02079 0.02087 2.48928 D1 0.02529 -0.00004 0.00000 0.01529 0.01475 0.04004 D2 -3.11134 -0.00061 0.00000 0.01132 0.01136 -3.09997 D3 3.13253 0.00095 0.00000 0.00874 0.00811 3.14065 D4 -0.00410 0.00038 0.00000 0.00477 0.00473 0.00063 D5 1.12232 0.00063 0.00000 0.07243 0.07111 1.19343 D6 -2.01431 0.00006 0.00000 0.06846 0.06772 -1.94659 D7 1.34659 0.00110 0.00000 -0.03602 -0.03631 1.31028 D8 -1.76278 0.00017 0.00000 -0.02999 -0.03019 -1.79297 D9 1.22928 0.00015 0.00000 -0.08409 -0.08331 1.14597 D10 -0.94150 -0.00002 0.00000 -0.05098 -0.05171 -0.99320 D11 -2.63128 -0.00113 0.00000 -0.16068 -0.16024 -2.79152 D12 0.50067 -0.00049 0.00000 -0.16014 -0.16024 0.34043 D13 0.50557 -0.00058 0.00000 -0.15690 -0.15701 0.34856 D14 -2.64566 0.00006 0.00000 -0.15635 -0.15700 -2.80267 D15 0.01699 0.00025 0.00000 0.00805 0.00766 0.02465 D16 -3.13380 0.00054 0.00000 0.00417 0.00361 -3.13018 D17 1.27527 0.00069 0.00000 0.06655 0.06506 1.34033 D18 -3.11448 -0.00042 0.00000 0.00746 0.00764 -3.10685 D19 0.01792 -0.00013 0.00000 0.00357 0.00359 0.02151 D20 -1.85620 0.00002 0.00000 0.06596 0.06504 -1.79116 D21 1.34530 0.00064 0.00000 -0.02315 -0.02366 1.32164 D22 -1.78766 0.00037 0.00000 -0.01949 -0.01985 -1.80751 D23 -0.16412 -0.00018 0.00000 0.00482 0.00439 -0.15973 D24 -0.32198 -0.00011 0.00000 -0.05481 -0.05401 -0.37599 D25 1.79776 0.00017 0.00000 -0.02997 -0.03098 1.76678 D26 -2.49935 -0.00011 0.00000 -0.02669 -0.02749 -2.52684 D27 1.87737 0.00005 0.00000 -0.00870 -0.00884 1.86853 D28 -0.88347 -0.00011 0.00000 -0.07388 -0.07479 -0.95826 D29 -0.87603 0.00067 0.00000 -0.06442 -0.06461 -0.94064 D30 1.36852 0.00061 0.00000 -0.06138 -0.06048 1.30804 D31 2.72320 0.00064 0.00000 -0.07052 -0.07084 2.65236 D32 1.77694 0.00025 0.00000 0.02000 0.02097 1.79791 D33 -1.34800 0.00011 0.00000 0.02511 0.02623 -1.32177 D34 0.02395 0.00016 0.00000 0.07319 0.07291 0.09686 D35 -0.43965 0.00051 0.00000 0.07863 0.07904 -0.36061 D36 2.71605 0.00030 0.00000 0.08424 0.08404 2.80009 D37 -2.69819 0.00007 0.00000 -0.00357 -0.00361 -2.70181 D38 3.12139 0.00041 0.00000 0.00187 0.00252 3.12390 D39 -0.00610 0.00021 0.00000 0.00748 0.00752 0.00142 D40 0.42538 0.00021 0.00000 -0.00907 -0.00926 0.41612 D41 -0.03822 0.00056 0.00000 -0.00363 -0.00313 -0.04136 D42 3.11748 0.00035 0.00000 0.00198 0.00186 3.11935 D43 -0.54501 0.00044 0.00000 -0.01629 -0.01441 -0.55942 D44 0.55183 -0.00004 0.00000 -0.02184 -0.02196 0.52987 D45 -2.60274 0.00015 0.00000 -0.02709 -0.02668 -2.62942 Item Value Threshold Converged? Maximum Force 0.004039 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.204102 0.001800 NO RMS Displacement 0.062067 0.001200 NO Predicted change in Energy=-4.203891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499697 1.318036 -0.071407 2 6 0 -0.716461 0.404343 -0.645528 3 6 0 -0.479827 -0.915087 -0.091022 4 6 0 0.566560 -1.673905 -0.426173 5 1 0 -2.004003 1.162148 0.889669 6 1 0 -1.657008 2.308510 -0.517367 7 1 0 -0.199130 0.623842 -1.595986 8 1 0 -1.220445 -1.267451 0.647511 9 1 0 1.337659 -1.338856 -1.133428 10 1 0 0.718472 -2.673964 -0.000495 11 6 0 1.781660 1.773601 2.344310 12 1 0 1.919761 2.744556 2.837980 13 1 0 0.732259 1.467746 2.216942 14 6 0 2.797681 1.037079 1.910922 15 1 0 2.659435 0.055727 1.430356 16 1 0 3.844252 1.349731 2.018690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333382 0.000000 3 C 2.455068 1.450644 0.000000 4 C 3.653353 2.452218 1.335311 0.000000 5 H 1.096491 2.142163 2.756769 4.047521 0.000000 6 H 1.097573 2.127653 3.458194 4.562039 1.847782 7 H 2.120783 1.104166 2.170716 2.689681 3.118624 8 H 2.698067 2.172750 1.103678 2.124003 2.564284 9 H 4.029584 2.737918 2.137626 1.098664 4.638388 10 H 4.567425 3.457032 2.130203 1.097450 4.787486 11 C 4.100065 4.129722 4.274835 4.586648 4.101353 12 H 4.710859 4.955915 5.265935 5.657619 4.657881 13 H 3.200092 3.379845 3.531820 4.108952 3.056497 14 C 4.740888 4.391466 4.308224 4.217741 4.910679 15 H 4.598598 3.978379 3.621056 3.289142 4.823294 16 H 5.738233 5.365810 5.317702 5.085568 5.959192 6 7 8 9 10 6 H 0.000000 7 H 2.475264 0.000000 8 H 3.786162 3.106984 0.000000 9 H 4.759290 2.535323 3.117810 0.000000 10 H 5.543926 3.776653 2.481450 1.857268 0.000000 11 C 4.505525 4.557565 4.597799 4.688196 5.138999 12 H 4.923593 5.352306 5.545742 5.725834 6.233811 13 H 3.727188 4.014733 3.709107 4.412312 4.697976 14 C 5.230428 4.631418 4.801292 4.128534 4.663525 15 H 5.244077 4.201534 4.173383 3.203894 3.642237 16 H 6.133084 5.471904 5.863526 4.842247 5.480669 11 12 13 14 15 11 C 0.000000 12 H 1.097969 0.000000 13 H 1.100459 1.850971 0.000000 14 C 1.327625 2.132055 2.131921 0.000000 15 H 2.134688 3.123832 2.515258 1.101411 0.000000 16 H 2.130723 2.514049 3.120534 1.097578 1.850506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351078 -1.816534 0.020265 2 6 0 -1.500888 -0.565214 0.455769 3 6 0 -1.531310 0.592369 -0.417983 4 6 0 -1.293646 1.836336 0.005239 5 1 0 -1.201488 -2.074146 -1.034984 6 1 0 -1.331440 -2.670945 0.708932 7 1 0 -1.609806 -0.353913 1.534041 8 1 0 -1.757140 0.389504 -1.479092 9 1 0 -1.034806 2.066991 1.047766 10 1 0 -1.332839 2.697863 -0.673461 11 6 0 2.562398 -0.630936 -0.279071 12 1 0 3.335880 -1.407957 -0.219914 13 1 0 1.627474 -0.948946 -0.764662 14 6 0 2.729652 0.588547 0.218400 15 1 0 1.959664 1.372613 0.144479 16 1 0 3.653734 0.901534 0.721182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5812894 1.5630218 1.1632028 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1226569262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003193 -0.000146 0.003272 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746876376814E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001415604 0.002600211 0.000937945 2 6 -0.000114563 -0.000341981 -0.000749746 3 6 0.001467657 -0.000935013 0.000399527 4 6 -0.000625820 0.000866673 0.000501066 5 1 -0.001306630 -0.001463450 -0.000055429 6 1 -0.000460233 0.000145146 -0.000418360 7 1 0.000012536 0.000093569 -0.000304012 8 1 -0.000359321 -0.000287826 -0.000061806 9 1 -0.000730371 -0.000997947 -0.000284122 10 1 0.000498404 0.000137050 -0.000104814 11 6 0.000713042 -0.001213085 -0.002631470 12 1 0.000030887 -0.000021314 0.000015236 13 1 0.001179757 0.000016047 0.000933131 14 6 -0.002045605 -0.000934805 0.001710909 15 1 -0.000029171 0.002332714 0.000045506 16 1 0.000353826 0.000004010 0.000066442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631470 RMS 0.000980144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419960 RMS 0.000461182 Search for a saddle point. Step number 66 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00579 -0.00017 0.00043 0.00971 0.01358 Eigenvalues --- 0.01535 0.01707 0.01770 0.01862 0.02023 Eigenvalues --- 0.02181 0.02520 0.02812 0.02988 0.03313 Eigenvalues --- 0.03625 0.04627 0.04993 0.05472 0.05956 Eigenvalues --- 0.06491 0.06843 0.07446 0.07750 0.09251 Eigenvalues --- 0.11365 0.12119 0.12345 0.19776 0.23162 Eigenvalues --- 0.28441 0.30908 0.34854 0.35454 0.36308 Eigenvalues --- 0.36661 0.36731 0.36942 0.45776 0.71622 Eigenvalues --- 0.75395 0.83309 Eigenvectors required to have negative eigenvalues: R12 R13 R11 A5 D6 1 0.42774 0.41581 0.34828 -0.22577 0.22129 R14 D5 A18 D8 D28 1 0.20987 0.19718 -0.16124 0.14137 -0.13668 RFO step: Lambda0=2.720827691D-05 Lambda=-7.35854761D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.06488842 RMS(Int)= 0.00155482 Iteration 2 RMS(Cart)= 0.00172590 RMS(Int)= 0.00072670 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00072670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51973 0.00103 0.00000 0.00545 0.00564 2.52537 R2 2.07207 0.00066 0.00000 0.00198 0.00220 2.07426 R3 2.07411 0.00037 0.00000 0.00053 0.00053 2.07465 R4 6.04730 -0.00013 0.00000 -0.16013 -0.15973 5.88757 R5 2.74132 0.00103 0.00000 0.00316 0.00308 2.74440 R6 2.08657 0.00029 0.00000 0.00056 0.00056 2.08714 R7 2.52337 -0.00097 0.00000 0.00069 0.00084 2.52421 R8 2.08565 0.00029 0.00000 0.00059 0.00059 2.08624 R9 2.07617 -0.00071 0.00000 0.00096 0.00257 2.07874 R10 2.07388 -0.00010 0.00000 -0.00047 -0.00047 2.07341 R11 6.21558 0.00019 0.00000 -0.17279 -0.17334 6.04224 R12 7.75043 -0.00025 0.00000 0.00711 0.00627 7.75670 R13 5.77594 0.00061 0.00000 -0.02278 -0.02221 5.75374 R14 7.80180 0.00009 0.00000 0.01842 0.01825 7.82005 R15 2.07486 -0.00001 0.00000 0.00046 0.00046 2.07532 R16 2.07957 -0.00084 0.00000 0.00038 0.00127 2.08084 R17 2.50885 -0.00242 0.00000 -0.00538 -0.00553 2.50332 R18 2.08136 -0.00182 0.00000 -0.01084 -0.01110 2.07027 R19 2.07412 0.00035 0.00000 0.00069 0.00069 2.07482 A1 2.15333 -0.00057 0.00000 -0.01023 -0.00916 2.14417 A2 2.12659 0.00022 0.00000 0.00283 0.00261 2.12920 A3 1.50100 -0.00018 0.00000 -0.05567 -0.05582 1.44518 A4 2.00260 0.00037 0.00000 0.00869 0.00721 2.00981 A5 1.92655 0.00028 0.00000 0.03092 0.03087 1.95743 A6 2.15855 -0.00015 0.00000 -0.00002 0.00052 2.15907 A7 2.10555 -0.00001 0.00000 -0.00195 -0.00225 2.10330 A8 2.01908 0.00016 0.00000 0.00196 0.00166 2.02074 A9 2.15167 -0.00016 0.00000 -0.00284 -0.00333 2.14834 A10 2.02273 0.00014 0.00000 0.00231 0.00255 2.02528 A11 2.10874 0.00002 0.00000 0.00051 0.00076 2.10950 A12 2.13917 0.00006 0.00000 -0.00616 -0.00574 2.13343 A13 2.12817 0.00038 0.00000 0.00637 0.00559 2.13376 A14 1.62895 -0.00043 0.00000 -0.06096 -0.06179 1.56716 A15 2.01578 -0.00044 0.00000 -0.00016 0.00019 2.01596 A16 1.32472 0.00052 0.00000 0.09568 0.09600 1.42072 A17 1.74384 0.00000 0.00000 -0.02632 -0.02613 1.71771 A18 1.43554 -0.00048 0.00000 -0.06088 -0.05999 1.37554 A19 1.51979 -0.00043 0.00000 -0.08891 -0.08835 1.43144 A20 1.99041 -0.00005 0.00000 0.00329 0.00332 1.99372 A21 2.10354 0.00023 0.00000 0.01358 0.01186 2.11540 A22 2.00178 -0.00020 0.00000 -0.00892 -0.00888 1.99290 A23 2.14255 -0.00013 0.00000 -0.00079 -0.00051 2.14204 A24 2.13864 0.00033 0.00000 0.00998 0.00957 2.14821 A25 2.43545 -0.00028 0.00000 0.03745 0.03792 2.47338 A26 1.86433 0.00007 0.00000 -0.00873 -0.01013 1.85420 A27 0.49728 -0.00027 0.00000 0.00640 0.00595 0.50323 A28 2.18162 -0.00007 0.00000 -0.00702 -0.00614 2.17548 A29 2.14203 -0.00008 0.00000 -0.01060 -0.01151 2.13052 A30 2.14081 0.00005 0.00000 0.00999 0.01066 2.15148 A31 2.00020 0.00004 0.00000 0.00072 0.00094 2.00114 A32 2.48928 0.00048 0.00000 0.01797 0.01882 2.50810 D1 0.04004 -0.00071 0.00000 -0.01868 -0.01919 0.02085 D2 -3.09997 -0.00057 0.00000 -0.00802 -0.00811 -3.10808 D3 3.14065 0.00004 0.00000 0.02210 0.02160 -3.12094 D4 0.00063 0.00018 0.00000 0.03276 0.03268 0.03331 D5 1.19343 -0.00022 0.00000 0.02048 0.01982 1.21325 D6 -1.94659 -0.00007 0.00000 0.03113 0.03090 -1.91568 D7 1.31028 0.00023 0.00000 -0.03011 -0.03078 1.27950 D8 -1.79297 -0.00047 0.00000 -0.06816 -0.06893 -1.86190 D9 1.14597 0.00005 0.00000 -0.04997 -0.05000 1.09597 D10 -0.99320 -0.00015 0.00000 -0.03574 -0.03457 -1.02777 D11 -2.79152 -0.00002 0.00000 -0.12681 -0.12633 -2.91786 D12 0.34043 0.00001 0.00000 -0.12927 -0.12929 0.21114 D13 0.34856 -0.00015 0.00000 -0.13699 -0.13694 0.21162 D14 -2.80267 -0.00012 0.00000 -0.13945 -0.13990 -2.94257 D15 0.02465 -0.00037 0.00000 -0.00163 -0.00212 0.02253 D16 -3.13018 -0.00024 0.00000 0.00353 0.00274 -3.12745 D17 1.34033 -0.00004 0.00000 0.07370 0.07297 1.41330 D18 -3.10685 -0.00040 0.00000 0.00094 0.00097 -3.10588 D19 0.02151 -0.00027 0.00000 0.00609 0.00583 0.02734 D20 -1.79116 -0.00007 0.00000 0.07627 0.07606 -1.71510 D21 1.32164 0.00004 0.00000 -0.00706 -0.00822 1.31342 D22 -1.80751 -0.00008 0.00000 -0.01196 -0.01282 -1.82032 D23 -0.15973 0.00025 0.00000 0.00228 0.00222 -0.15751 D24 -0.37599 0.00015 0.00000 -0.06317 -0.06178 -0.43778 D25 1.76678 0.00028 0.00000 -0.06247 -0.06328 1.70350 D26 -2.52684 -0.00013 0.00000 -0.04983 -0.05096 -2.57779 D27 1.86853 -0.00052 0.00000 -0.01950 -0.02026 1.84828 D28 -0.95826 -0.00068 0.00000 -0.07171 -0.07286 -1.03112 D29 -0.94064 0.00000 0.00000 -0.07754 -0.07729 -1.01793 D30 1.30804 -0.00005 0.00000 -0.09111 -0.08942 1.21862 D31 2.65236 -0.00013 0.00000 -0.06766 -0.06813 2.58423 D32 1.79791 0.00003 0.00000 0.00899 0.00978 1.80769 D33 -1.32177 -0.00031 0.00000 -0.00444 -0.00357 -1.32534 D34 0.09686 -0.00007 0.00000 0.06285 0.06242 0.15928 D35 -0.36061 0.00018 0.00000 0.05502 0.05585 -0.30476 D36 2.80009 0.00001 0.00000 0.04799 0.04816 2.84825 D37 -2.70181 -0.00027 0.00000 0.00491 0.00431 -2.69750 D38 3.12390 -0.00002 0.00000 -0.00293 -0.00226 3.12164 D39 0.00142 -0.00019 0.00000 -0.00995 -0.00996 -0.00853 D40 0.41612 0.00009 0.00000 0.01933 0.01869 0.43481 D41 -0.04136 0.00034 0.00000 0.01150 0.01213 -0.02923 D42 3.11935 0.00018 0.00000 0.00447 0.00443 3.12378 D43 -0.55942 -0.00014 0.00000 -0.01424 -0.01128 -0.57070 D44 0.52987 -0.00020 0.00000 -0.00132 -0.00092 0.52895 D45 -2.62942 -0.00005 0.00000 0.00529 0.00628 -2.62314 Item Value Threshold Converged? Maximum Force 0.002420 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.232792 0.001800 NO RMS Displacement 0.064993 0.001200 NO Predicted change in Energy=-3.478125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510424 1.327121 -0.062412 2 6 0 -0.673682 0.435467 -0.601575 3 6 0 -0.416366 -0.875394 -0.031897 4 6 0 0.591996 -1.657189 -0.427175 5 1 0 -2.057486 1.141775 0.870977 6 1 0 -1.698557 2.303621 -0.527536 7 1 0 -0.118778 0.674805 -1.526043 8 1 0 -1.102259 -1.198166 0.770699 9 1 0 1.308263 -1.344502 -1.201282 10 1 0 0.766060 -2.651077 0.003799 11 6 0 1.746930 1.752993 2.285601 12 1 0 1.894159 2.723409 2.778230 13 1 0 0.691070 1.478101 2.136996 14 6 0 2.755224 0.987130 1.896208 15 1 0 2.595978 0.012388 1.422158 16 1 0 3.809038 1.265573 2.028226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336369 0.000000 3 C 2.459465 1.452275 0.000000 4 C 3.668696 2.451850 1.335755 0.000000 5 H 1.097653 2.140605 2.752712 4.066835 0.000000 6 H 1.097856 2.132100 3.463497 4.576541 1.853255 7 H 2.122360 1.104464 2.173510 2.674118 3.118068 8 H 2.690306 2.176137 1.103989 2.125113 2.529394 9 H 4.047172 2.730577 2.135853 1.100024 4.669486 10 H 4.583975 3.459204 2.133649 1.097201 4.807300 11 C 4.037931 3.991369 4.118138 4.508034 4.104671 12 H 4.648662 4.821988 5.117296 5.582104 4.664191 13 H 3.115569 3.232554 3.386657 4.051522 3.044746 14 C 4.706117 4.277926 4.152778 4.131596 4.923128 15 H 4.560155 3.868485 3.460729 3.197415 4.820170 16 H 5.715876 5.263052 5.165451 4.992083 5.980858 6 7 8 9 10 6 H 0.000000 7 H 2.479065 0.000000 8 H 3.781997 3.122543 0.000000 9 H 4.775323 2.493896 3.117810 0.000000 10 H 5.559289 3.766277 2.487911 1.858317 0.000000 11 C 4.481999 4.378582 4.372887 4.684577 5.056141 12 H 4.900196 5.174500 5.327987 5.720812 6.152656 13 H 3.673083 3.836534 3.499314 4.414988 4.648254 14 C 5.238688 4.479869 4.574107 4.138193 4.557909 15 H 5.243481 4.062091 3.945478 3.222079 3.529077 16 H 6.159795 5.330063 5.636685 4.847276 5.357067 11 12 13 14 15 11 C 0.000000 12 H 1.098211 0.000000 13 H 1.101131 1.846455 0.000000 14 C 1.324700 2.129333 2.135360 0.000000 15 H 2.120407 3.111450 2.507585 1.095539 0.000000 16 H 2.134505 2.520824 3.127095 1.097945 1.846431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386623 -1.808194 0.013724 2 6 0 -1.449725 -0.546679 0.450161 3 6 0 -1.432023 0.611161 -0.426307 4 6 0 -1.246185 1.857812 0.015922 5 1 0 -1.296775 -2.066723 -1.049259 6 1 0 -1.421301 -2.663810 0.700751 7 1 0 -1.508092 -0.329708 1.531530 8 1 0 -1.570601 0.406656 -1.502302 9 1 0 -1.073055 2.083796 1.078471 10 1 0 -1.248294 2.724313 -0.657147 11 6 0 2.478237 -0.668336 -0.247935 12 1 0 3.244338 -1.452273 -0.180110 13 1 0 1.534092 -0.998855 -0.708191 14 6 0 2.673586 0.564356 0.196070 15 1 0 1.908227 1.343059 0.106329 16 1 0 3.607858 0.892832 0.670119 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5612839 1.6482331 1.2054973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7721136839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000883 0.001009 0.007938 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.745408385354E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001299702 -0.002069770 -0.001117842 2 6 -0.000976658 0.001561779 0.001587095 3 6 0.001289723 0.000630991 0.000057876 4 6 -0.000331552 0.001690971 -0.000390924 5 1 -0.000477636 -0.000354335 -0.000374038 6 1 0.000520344 -0.000008058 0.000496334 7 1 -0.000468990 -0.000287456 -0.000298700 8 1 -0.000386250 -0.000191663 -0.000532735 9 1 -0.001001877 -0.001458675 0.000380741 10 1 0.000296278 0.000282909 0.000060008 11 6 -0.002064870 0.002483532 0.000709424 12 1 0.000222070 0.000359819 -0.000175687 13 1 0.001718374 -0.000514624 0.000169543 14 6 0.000319129 -0.000566875 0.000929196 15 1 0.000248773 -0.001968507 -0.001914605 16 1 -0.000206560 0.000409961 0.000414317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483532 RMS 0.000992727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682658 RMS 0.000511444 Search for a saddle point. Step number 67 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00620 -0.00050 0.00068 0.00980 0.01354 Eigenvalues --- 0.01515 0.01734 0.01769 0.01861 0.02027 Eigenvalues --- 0.02173 0.02523 0.02815 0.03016 0.03300 Eigenvalues --- 0.03649 0.04508 0.04919 0.05455 0.05926 Eigenvalues --- 0.06446 0.06805 0.07348 0.07731 0.09053 Eigenvalues --- 0.11305 0.12114 0.12340 0.19559 0.23477 Eigenvalues --- 0.28210 0.30444 0.34855 0.35445 0.36305 Eigenvalues --- 0.36663 0.36730 0.36902 0.45779 0.71585 Eigenvalues --- 0.75234 0.83350 Eigenvectors required to have negative eigenvalues: R13 R12 R11 A5 D6 1 -0.41839 -0.41837 -0.34835 0.22950 -0.22690 R14 D5 A18 D8 D28 1 -0.20451 -0.20327 0.16274 -0.14140 0.13627 RFO step: Lambda0=7.755105700D-06 Lambda=-8.49189493D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.06354029 RMS(Int)= 0.00276218 Iteration 2 RMS(Cart)= 0.00256418 RMS(Int)= 0.00114630 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00114628 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52537 -0.00268 0.00000 -0.00537 -0.00498 2.52039 R2 2.07426 -0.00008 0.00000 -0.00272 -0.00253 2.07173 R3 2.07465 -0.00031 0.00000 -0.00053 -0.00053 2.07412 R4 5.88757 0.00014 0.00000 -0.04875 -0.04861 5.83896 R5 2.74440 -0.00084 0.00000 -0.00362 -0.00327 2.74113 R6 2.08714 -0.00005 0.00000 -0.00035 -0.00035 2.08679 R7 2.52421 -0.00098 0.00000 -0.00038 -0.00002 2.52419 R8 2.08624 -0.00009 0.00000 0.00008 0.00008 2.08632 R9 2.07874 -0.00121 0.00000 -0.00210 0.00028 2.07902 R10 2.07341 -0.00019 0.00000 0.00066 0.00066 2.07407 R11 6.04224 -0.00085 0.00000 -0.13114 -0.13155 5.91069 R12 7.75670 -0.00033 0.00000 0.03390 0.03115 7.78786 R13 5.75374 0.00051 0.00000 -0.01445 -0.01184 5.74190 R14 7.82005 0.00068 0.00000 0.13127 0.13072 7.95077 R15 2.07532 0.00027 0.00000 -0.00022 -0.00022 2.07510 R16 2.08084 -0.00090 0.00000 -0.00234 0.00041 2.08125 R17 2.50332 0.00155 0.00000 0.00392 0.00356 2.50688 R18 2.07027 0.00178 0.00000 0.01032 0.01004 2.08031 R19 2.07482 -0.00004 0.00000 0.00006 0.00006 2.07488 A1 2.14417 0.00031 0.00000 0.01281 0.01281 2.15698 A2 2.12920 -0.00011 0.00000 -0.00481 -0.00512 2.12408 A3 1.44518 0.00043 0.00000 -0.03420 -0.03546 1.40973 A4 2.00981 -0.00020 0.00000 -0.00800 -0.00800 2.00182 A5 1.95743 -0.00049 0.00000 0.00447 0.00480 1.96222 A6 2.15907 -0.00017 0.00000 -0.00869 -0.00792 2.15115 A7 2.10330 0.00014 0.00000 0.00445 0.00403 2.10734 A8 2.02074 0.00004 0.00000 0.00437 0.00395 2.02469 A9 2.14834 0.00031 0.00000 0.00014 -0.00036 2.14798 A10 2.02528 -0.00024 0.00000 0.00081 0.00106 2.02633 A11 2.10950 -0.00007 0.00000 -0.00090 -0.00066 2.10884 A12 2.13343 0.00017 0.00000 0.00924 0.00839 2.14183 A13 2.13376 0.00008 0.00000 -0.00640 -0.00776 2.12600 A14 1.56716 0.00009 0.00000 -0.04188 -0.04346 1.52370 A15 2.01596 -0.00024 0.00000 -0.00283 -0.00062 2.01534 A16 1.42072 0.00015 0.00000 0.12592 0.12684 1.54756 A17 1.71771 -0.00024 0.00000 -0.07847 -0.07913 1.63858 A18 1.37554 -0.00010 0.00000 0.00719 0.00672 1.38226 A19 1.43144 -0.00004 0.00000 -0.11513 -0.11448 1.31697 A20 1.99372 0.00037 0.00000 0.02383 0.02294 2.01666 A21 2.11540 -0.00082 0.00000 -0.00724 -0.00950 2.10590 A22 1.99290 0.00046 0.00000 0.01533 0.01684 2.00974 A23 2.14204 0.00047 0.00000 0.00186 0.00239 2.14443 A24 2.14821 -0.00093 0.00000 -0.01726 -0.01932 2.12889 A25 2.47338 0.00012 0.00000 0.09795 0.09881 2.57218 A26 1.85420 0.00002 0.00000 -0.00672 -0.00855 1.84565 A27 0.50323 0.00001 0.00000 0.00903 0.00774 0.51097 A28 2.17548 0.00038 0.00000 0.01650 0.01768 2.19315 A29 2.13052 0.00024 0.00000 0.01197 0.01047 2.14098 A30 2.15148 -0.00045 0.00000 -0.01238 -0.01112 2.14035 A31 2.00114 0.00021 0.00000 0.00042 0.00067 2.00182 A32 2.50810 -0.00035 0.00000 0.00981 0.01045 2.51855 D1 0.02085 -0.00006 0.00000 0.00777 0.00770 0.02855 D2 -3.10808 -0.00046 0.00000 -0.00397 -0.00370 -3.11178 D3 -3.12094 0.00005 0.00000 -0.02008 -0.02028 -3.14122 D4 0.03331 -0.00035 0.00000 -0.03182 -0.03168 0.00163 D5 1.21325 0.00038 0.00000 -0.00355 -0.00386 1.20939 D6 -1.91568 -0.00003 0.00000 -0.01530 -0.01525 -1.93094 D7 1.27950 0.00055 0.00000 -0.05097 -0.05081 1.22869 D8 -1.86190 0.00045 0.00000 -0.02487 -0.02461 -1.88651 D9 1.09597 0.00005 0.00000 -0.07724 -0.07818 1.01779 D10 -1.02777 0.00005 0.00000 -0.05879 -0.05911 -1.08688 D11 -2.91786 -0.00043 0.00000 -0.09046 -0.08968 -3.00753 D12 0.21114 -0.00006 0.00000 -0.08652 -0.08615 0.12499 D13 0.21162 -0.00004 0.00000 -0.07922 -0.07877 0.13285 D14 -2.94257 0.00033 0.00000 -0.07528 -0.07524 -3.01781 D15 0.02253 -0.00001 0.00000 -0.01009 -0.01053 0.01199 D16 -3.12745 -0.00001 0.00000 -0.00908 -0.00954 -3.13698 D17 1.41330 0.00021 0.00000 0.11155 0.11153 1.52483 D18 -3.10588 -0.00040 0.00000 -0.01423 -0.01424 -3.12011 D19 0.02734 -0.00039 0.00000 -0.01322 -0.01324 0.01410 D20 -1.71510 -0.00017 0.00000 0.10741 0.10783 -1.60727 D21 1.31342 -0.00002 0.00000 0.02966 0.02851 1.34192 D22 -1.82032 -0.00002 0.00000 0.02874 0.02761 -1.79272 D23 -0.15751 -0.00019 0.00000 0.00026 -0.00040 -0.15791 D24 -0.43778 0.00007 0.00000 -0.05945 -0.05783 -0.49560 D25 1.70350 0.00020 0.00000 -0.05520 -0.05509 1.64841 D26 -2.57779 0.00000 0.00000 -0.03860 -0.04216 -2.61996 D27 1.84828 -0.00011 0.00000 0.00132 0.00179 1.85007 D28 -1.03112 -0.00028 0.00000 -0.07315 -0.07342 -1.10454 D29 -1.01793 0.00012 0.00000 -0.10225 -0.10083 -1.11876 D30 1.21862 0.00062 0.00000 -0.06994 -0.06703 1.15158 D31 2.58423 0.00036 0.00000 -0.09215 -0.09214 2.49209 D32 1.80769 -0.00015 0.00000 0.01922 0.01952 1.82721 D33 -1.32534 -0.00013 0.00000 0.02728 0.02759 -1.29775 D34 0.15928 0.00023 0.00000 0.09344 0.09196 0.25125 D35 -0.30476 0.00034 0.00000 0.09417 0.09541 -0.20935 D36 2.84825 0.00026 0.00000 0.09303 0.09310 2.94135 D37 -2.69750 0.00009 0.00000 0.00941 0.00819 -2.68931 D38 3.12164 0.00020 0.00000 0.01015 0.01164 3.13328 D39 -0.00853 0.00012 0.00000 0.00901 0.00932 0.00079 D40 0.43481 0.00007 0.00000 0.00072 -0.00046 0.43435 D41 -0.02923 0.00018 0.00000 0.00145 0.00299 -0.02624 D42 3.12378 0.00011 0.00000 0.00031 0.00067 3.12445 D43 -0.57070 0.00044 0.00000 0.00500 0.00860 -0.56210 D44 0.52895 -0.00004 0.00000 -0.02625 -0.02601 0.50295 D45 -2.62314 0.00002 0.00000 -0.02529 -0.02394 -2.64708 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.235899 0.001800 NO RMS Displacement 0.064035 0.001200 NO Predicted change in Energy=-3.480778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550076 1.309053 -0.071594 2 6 0 -0.676297 0.449799 -0.597935 3 6 0 -0.361319 -0.832409 0.002735 4 6 0 0.618196 -1.624478 -0.441555 5 1 0 -2.083307 1.131560 0.869716 6 1 0 -1.769527 2.273083 -0.548208 7 1 0 -0.144353 0.688957 -1.535633 8 1 0 -0.977426 -1.126828 0.870268 9 1 0 1.263513 -1.353180 -1.290282 10 1 0 0.836005 -2.593161 0.026236 11 6 0 1.746467 1.756719 2.257497 12 1 0 1.920584 2.723842 2.747567 13 1 0 0.691485 1.523284 2.044219 14 6 0 2.729896 0.931066 1.924354 15 1 0 2.551107 -0.041208 1.440002 16 1 0 3.786221 1.159957 2.117589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333733 0.000000 3 C 2.450414 1.450542 0.000000 4 C 3.666590 2.450059 1.335746 0.000000 5 H 1.096313 2.144406 2.752103 4.075941 0.000000 6 H 1.097576 2.126497 3.454080 4.572043 1.847171 7 H 2.122260 1.104282 2.174443 2.670294 3.121080 8 H 2.673677 2.175328 1.104031 2.124746 2.514615 9 H 4.060661 2.737323 2.140835 1.100170 4.694755 10 H 4.574957 3.454888 2.129410 1.097550 4.807015 11 C 4.061067 3.966273 4.028685 4.471059 4.121157 12 H 4.689858 4.807020 5.038661 5.547485 4.700301 13 H 3.089847 3.162938 3.290189 4.011590 3.038482 14 C 4.737599 4.265643 4.044512 4.072788 4.931469 15 H 4.574694 3.848429 3.342748 3.127802 4.814396 16 H 5.769820 5.271855 5.064012 4.933424 6.000780 6 7 8 9 10 6 H 0.000000 7 H 2.475006 0.000000 8 H 3.768141 3.127210 0.000000 9 H 4.785372 2.492510 3.121061 0.000000 10 H 5.549695 3.764683 2.480132 1.858370 0.000000 11 C 4.527785 4.370715 4.202243 4.742516 4.972819 12 H 4.968122 5.172090 5.172076 5.775645 6.070624 13 H 3.652322 3.769624 3.344625 4.440739 4.586749 14 C 5.306542 4.504601 4.369241 4.207368 4.428301 15 H 5.289310 4.080815 3.735467 3.291447 3.384195 16 H 6.261938 5.386769 5.429321 4.928843 5.211854 11 12 13 14 15 11 C 0.000000 12 H 1.098094 0.000000 13 H 1.101348 1.856535 0.000000 14 C 1.326582 2.132302 2.126079 0.000000 15 H 2.132670 3.122945 2.504178 1.100853 0.000000 16 H 2.129858 2.514600 3.116855 1.097977 1.851331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481183 -1.770917 -0.010612 2 6 0 -1.467316 -0.514920 0.437857 3 6 0 -1.336083 0.638690 -0.431644 4 6 0 -1.173320 1.882529 0.027257 5 1 0 -1.369008 -2.038679 -1.067789 6 1 0 -1.582184 -2.625512 0.670665 7 1 0 -1.556465 -0.299973 1.517342 8 1 0 -1.368968 0.435607 -1.516338 9 1 0 -1.116338 2.117697 1.100487 10 1 0 -1.080398 2.741416 -0.649719 11 6 0 2.442285 -0.738505 -0.191706 12 1 0 3.201480 -1.526294 -0.097779 13 1 0 1.471271 -1.069614 -0.592288 14 6 0 2.662106 0.519598 0.167008 15 1 0 1.901116 1.308412 0.064318 16 1 0 3.620560 0.858089 0.582148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5737174 1.6783565 1.2185886 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.0504889221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.001301 0.004342 0.014551 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.744230251276E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744104 0.003371800 -0.000026262 2 6 -0.000619869 -0.000809706 0.000366171 3 6 0.002184650 -0.000925442 -0.000742892 4 6 -0.000113993 0.000641180 0.000229798 5 1 -0.000726391 -0.001567032 0.000203854 6 1 -0.000464079 0.000313449 -0.000313308 7 1 -0.000190603 -0.000148496 -0.000100222 8 1 -0.000252315 -0.000132720 -0.000301314 9 1 -0.001246711 -0.000956518 0.001005673 10 1 0.000494766 0.000043455 -0.000405411 11 6 -0.000665847 -0.001221728 -0.001934453 12 1 -0.000335833 -0.000305352 -0.000080038 13 1 0.001035514 0.000893647 0.001052248 14 6 -0.000178458 -0.000607347 0.000872097 15 1 0.000143759 0.001649459 0.000128324 16 1 0.000191306 -0.000238649 0.000045735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371800 RMS 0.000915234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580764 RMS 0.000453454 Search for a saddle point. Step number 68 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00657 -0.00053 0.00068 0.00989 0.01339 Eigenvalues --- 0.01498 0.01759 0.01764 0.01864 0.02031 Eigenvalues --- 0.02154 0.02519 0.02817 0.03037 0.03259 Eigenvalues --- 0.03696 0.04488 0.04773 0.05444 0.05871 Eigenvalues --- 0.06374 0.06758 0.07242 0.07728 0.08948 Eigenvalues --- 0.11243 0.12109 0.12337 0.19133 0.23779 Eigenvalues --- 0.28238 0.29758 0.34861 0.35439 0.36302 Eigenvalues --- 0.36664 0.36740 0.36850 0.45825 0.71485 Eigenvalues --- 0.75106 0.83411 Eigenvectors required to have negative eigenvalues: R13 R12 R11 R14 A5 1 -0.41681 -0.41430 -0.31986 -0.24126 0.22322 D6 D5 D28 A18 D14 1 -0.22288 -0.20153 0.15810 0.15697 0.14948 RFO step: Lambda0=4.026883037D-05 Lambda=-8.00308640D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.07182918 RMS(Int)= 0.00315663 Iteration 2 RMS(Cart)= 0.00303214 RMS(Int)= 0.00116646 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00116644 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52039 0.00146 0.00000 0.00687 0.00713 2.52752 R2 2.07173 0.00070 0.00000 0.00337 0.00328 2.07501 R3 2.07412 0.00050 0.00000 -0.00010 -0.00010 2.07402 R4 5.83896 0.00008 0.00000 0.00993 0.01017 5.84914 R5 2.74113 0.00106 0.00000 0.00443 0.00495 2.74608 R6 2.08679 -0.00004 0.00000 0.00043 0.00043 2.08722 R7 2.52419 -0.00089 0.00000 -0.00214 -0.00193 2.52226 R8 2.08632 -0.00006 0.00000 0.00089 0.00089 2.08720 R9 2.07902 -0.00158 0.00000 -0.00150 0.00070 2.07972 R10 2.07407 -0.00011 0.00000 -0.00002 -0.00002 2.07405 R11 5.91069 0.00026 0.00000 -0.09927 -0.09937 5.81132 R12 7.78786 -0.00041 0.00000 -0.00263 -0.00427 7.78359 R13 5.74190 0.00048 0.00000 -0.02762 -0.02599 5.71591 R14 7.95077 -0.00008 0.00000 0.14243 0.14152 8.09229 R15 2.07510 -0.00036 0.00000 0.00037 0.00037 2.07547 R16 2.08125 -0.00090 0.00000 -0.00128 0.00065 2.08190 R17 2.50688 -0.00050 0.00000 -0.00490 -0.00516 2.50172 R18 2.08031 -0.00121 0.00000 -0.01057 -0.01074 2.06957 R19 2.07488 0.00014 0.00000 0.00028 0.00028 2.07516 A1 2.15698 -0.00093 0.00000 -0.01799 -0.01804 2.13894 A2 2.12408 0.00046 0.00000 0.01227 0.01196 2.13604 A3 1.40973 -0.00028 0.00000 -0.01963 -0.02111 1.38862 A4 2.00182 0.00049 0.00000 0.00672 0.00626 2.00808 A5 1.96222 0.00027 0.00000 0.07415 0.07444 2.03666 A6 2.15115 0.00106 0.00000 0.00869 0.00935 2.16051 A7 2.10734 -0.00049 0.00000 -0.00401 -0.00436 2.10298 A8 2.02469 -0.00057 0.00000 -0.00468 -0.00503 2.01967 A9 2.14798 0.00078 0.00000 0.00690 0.00605 2.15402 A10 2.02633 -0.00043 0.00000 -0.00425 -0.00383 2.02251 A11 2.10884 -0.00034 0.00000 -0.00262 -0.00220 2.10664 A12 2.14183 -0.00005 0.00000 -0.00263 -0.00468 2.13715 A13 2.12600 0.00051 0.00000 0.00234 0.00139 2.12739 A14 1.52370 -0.00036 0.00000 -0.02549 -0.02626 1.49743 A15 2.01534 -0.00047 0.00000 0.00033 0.00331 2.01865 A16 1.54756 0.00037 0.00000 0.13062 0.13192 1.67949 A17 1.63858 0.00013 0.00000 -0.09887 -0.09908 1.53950 A18 1.38226 -0.00027 0.00000 0.03556 0.03552 1.41778 A19 1.31697 -0.00017 0.00000 -0.11559 -0.11541 1.20156 A20 2.01666 -0.00029 0.00000 0.00201 0.00061 2.01728 A21 2.10590 0.00047 0.00000 0.01685 0.01509 2.12099 A22 2.00974 -0.00054 0.00000 -0.01306 -0.01141 1.99834 A23 2.14443 -0.00014 0.00000 -0.00517 -0.00493 2.13950 A24 2.12889 0.00069 0.00000 0.01846 0.01646 2.14535 A25 2.57218 -0.00020 0.00000 0.07322 0.07341 2.64559 A26 1.84565 -0.00014 0.00000 -0.03856 -0.03986 1.80579 A27 0.51097 -0.00029 0.00000 0.01170 0.01012 0.52108 A28 2.19315 -0.00003 0.00000 0.02546 0.02628 2.21944 A29 2.14098 -0.00024 0.00000 -0.00975 -0.01135 2.12963 A30 2.14035 0.00028 0.00000 0.00892 0.01021 2.15057 A31 2.00182 -0.00004 0.00000 0.00093 0.00115 2.00297 A32 2.51855 0.00041 0.00000 0.00497 0.00527 2.52382 D1 0.02855 -0.00067 0.00000 -0.02851 -0.02856 -0.00001 D2 -3.11178 -0.00048 0.00000 -0.02080 -0.02061 -3.13238 D3 -3.14122 -0.00010 0.00000 0.01708 0.01709 -3.12413 D4 0.00163 0.00009 0.00000 0.02479 0.02505 0.02668 D5 1.20939 -0.00028 0.00000 -0.05917 -0.05903 1.15036 D6 -1.93094 -0.00009 0.00000 -0.05146 -0.05108 -1.98201 D7 1.22869 0.00009 0.00000 -0.04398 -0.04356 1.18513 D8 -1.88651 -0.00044 0.00000 -0.08679 -0.08624 -1.97275 D9 1.01779 0.00012 0.00000 -0.07106 -0.07136 0.94643 D10 -1.08688 -0.00029 0.00000 -0.08092 -0.08080 -1.16768 D11 -3.00753 0.00018 0.00000 -0.03928 -0.03841 -3.04594 D12 0.12499 0.00017 0.00000 -0.03619 -0.03574 0.08924 D13 0.13285 0.00000 0.00000 -0.04666 -0.04601 0.08684 D14 -3.01781 -0.00002 0.00000 -0.04357 -0.04335 -3.06116 D15 0.01199 -0.00033 0.00000 -0.00818 -0.00855 0.00344 D16 -3.13698 -0.00020 0.00000 -0.00094 -0.00170 -3.13868 D17 1.52483 -0.00012 0.00000 0.13122 0.13166 1.65649 D18 -3.12011 -0.00031 0.00000 -0.01140 -0.01133 -3.13145 D19 0.01410 -0.00018 0.00000 -0.00417 -0.00448 0.00962 D20 -1.60727 -0.00010 0.00000 0.12800 0.12888 -1.47839 D21 1.34192 -0.00002 0.00000 0.05347 0.05141 1.39333 D22 -1.79272 -0.00014 0.00000 0.04666 0.04496 -1.74776 D23 -0.15791 0.00018 0.00000 -0.00070 -0.00156 -0.15947 D24 -0.49560 0.00018 0.00000 -0.04509 -0.04371 -0.53931 D25 1.64841 0.00013 0.00000 -0.05553 -0.05458 1.59383 D26 -2.61996 -0.00032 0.00000 -0.04747 -0.05145 -2.67140 D27 1.85007 -0.00051 0.00000 -0.00331 -0.00307 1.84700 D28 -1.10454 -0.00069 0.00000 -0.08076 -0.08111 -1.18565 D29 -1.11876 0.00007 0.00000 -0.10115 -0.09888 -1.21764 D30 1.15158 0.00013 0.00000 -0.05644 -0.05334 1.09825 D31 2.49209 -0.00025 0.00000 -0.09167 -0.09112 2.40097 D32 1.82721 0.00020 0.00000 0.03624 0.03697 1.86417 D33 -1.29775 -0.00003 0.00000 0.02133 0.02204 -1.27571 D34 0.25125 -0.00016 0.00000 0.08426 0.08302 0.33426 D35 -0.20935 0.00020 0.00000 0.09568 0.09739 -0.11196 D36 2.94135 0.00005 0.00000 0.08129 0.08186 3.02320 D37 -2.68931 -0.00035 0.00000 -0.00003 -0.00137 -2.69067 D38 3.13328 0.00001 0.00000 0.01138 0.01301 -3.13690 D39 0.00079 -0.00014 0.00000 -0.00301 -0.00253 -0.00174 D40 0.43435 -0.00010 0.00000 0.01598 0.01472 0.44907 D41 -0.02624 0.00026 0.00000 0.02740 0.02909 0.00284 D42 3.12445 0.00011 0.00000 0.01301 0.01356 3.13801 D43 -0.56210 0.00014 0.00000 0.02025 0.02334 -0.53875 D44 0.50295 -0.00015 0.00000 -0.03935 -0.03872 0.46423 D45 -2.64708 -0.00001 0.00000 -0.02596 -0.02436 -2.67144 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.249587 0.001800 NO RMS Displacement 0.072525 0.001200 NO Predicted change in Energy=-3.225840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592069 1.314645 -0.091367 2 6 0 -0.708215 0.457361 -0.613653 3 6 0 -0.307891 -0.782641 0.029635 4 6 0 0.650943 -1.580707 -0.444934 5 1 0 -2.084978 1.140015 0.874168 6 1 0 -1.889961 2.237642 -0.605077 7 1 0 -0.225981 0.671335 -1.584019 8 1 0 -0.845350 -1.038492 0.960010 9 1 0 1.210989 -1.349148 -1.363584 10 1 0 0.931503 -2.513784 0.060281 11 6 0 1.758471 1.735726 2.230031 12 1 0 1.944039 2.700630 2.720710 13 1 0 0.703815 1.550272 1.971118 14 6 0 2.725887 0.869989 1.970820 15 1 0 2.530946 -0.087945 1.477096 16 1 0 3.779019 1.051158 2.223741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337504 0.000000 3 C 2.462186 1.453163 0.000000 4 C 3.679563 2.455504 1.334725 0.000000 5 H 1.098050 2.138949 2.750978 4.077699 0.000000 6 H 1.097525 2.136819 3.468128 4.589295 1.852291 7 H 2.123218 1.104511 2.173623 2.671742 3.117405 8 H 2.683326 2.175500 1.104500 2.122914 2.507975 9 H 4.070807 2.740295 2.137519 1.100540 4.697539 10 H 4.587841 3.459851 2.129295 1.097538 4.807476 11 C 4.097843 3.975587 3.931127 4.402361 4.118900 12 H 4.725759 4.815048 4.944315 5.479348 4.698747 13 H 3.095230 3.141548 3.199279 3.955141 3.024728 14 C 4.805734 4.317733 3.962725 4.018354 4.941658 15 H 4.628886 3.893681 3.261402 3.075216 4.814371 16 H 5.854720 5.342160 4.987961 4.881947 6.017949 6 7 8 9 10 6 H 0.000000 7 H 2.486056 0.000000 8 H 3.778064 3.127174 0.000000 9 H 4.801696 2.489142 3.118354 0.000000 10 H 5.565915 3.766760 2.478550 1.860613 0.000000 11 C 4.647667 4.429216 4.011125 4.767625 4.842522 12 H 5.096545 5.230461 4.986160 5.798235 5.940811 13 H 3.719802 3.778366 3.181816 4.447932 4.496632 14 C 5.460016 4.624918 4.173461 4.282258 4.280174 15 H 5.411859 4.188983 3.545461 3.376742 3.232689 16 H 6.445719 5.539254 5.229574 5.022464 5.049527 11 12 13 14 15 11 C 0.000000 12 H 1.098291 0.000000 13 H 1.101693 1.850235 0.000000 14 C 1.323852 2.127174 2.133439 0.000000 15 H 2.118821 3.109210 2.503242 1.095172 0.000000 16 H 2.133375 2.516921 3.125671 1.098125 1.847355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611602 -1.715474 -0.031751 2 6 0 -1.531934 -0.457098 0.414409 3 6 0 -1.227220 0.683136 -0.433353 4 6 0 -1.045425 1.919654 0.035117 5 1 0 -1.450173 -1.980204 -1.085112 6 1 0 -1.859275 -2.558013 0.626540 7 1 0 -1.692185 -0.230293 1.483439 8 1 0 -1.144569 0.471805 -1.514291 9 1 0 -1.111725 2.160751 1.106875 10 1 0 -0.818740 2.763725 -0.628770 11 6 0 2.388275 -0.830393 -0.131391 12 1 0 3.113643 -1.647220 -0.017910 13 1 0 1.396178 -1.147130 -0.490763 14 6 0 2.685028 0.430017 0.144087 15 1 0 1.953020 1.236819 0.031669 16 1 0 3.671099 0.750708 0.505611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5952734 1.6882028 1.2211274 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1594929742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000994 0.006064 0.024183 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.743749369138E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001547813 -0.004288642 -0.001124407 2 6 -0.001274968 0.001822508 0.001505393 3 6 -0.001150180 0.002466234 0.000109430 4 6 0.000272543 0.000895058 -0.001301101 5 1 0.000096633 0.000154905 0.000003596 6 1 0.000974548 -0.000034703 0.000141366 7 1 -0.000288633 -0.000163996 -0.000083927 8 1 -0.000116901 0.000042753 -0.000266208 9 1 -0.000677802 -0.001158596 0.001501615 10 1 0.000478332 0.000141747 -0.000529854 11 6 -0.002906032 0.003037322 0.001311367 12 1 -0.000230881 0.000198382 0.000106287 13 1 0.001815707 -0.000078905 -0.000033988 14 6 0.001553969 -0.000516224 -0.000333158 15 1 0.000146830 -0.002806419 -0.001263925 16 1 -0.000240977 0.000288576 0.000257513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288642 RMS 0.001293723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004360335 RMS 0.000754083 Search for a saddle point. Step number 69 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00709 -0.00068 0.00063 0.01009 0.01336 Eigenvalues --- 0.01497 0.01752 0.01786 0.01870 0.02035 Eigenvalues --- 0.02148 0.02525 0.02817 0.03034 0.03225 Eigenvalues --- 0.03741 0.04494 0.04583 0.05443 0.05812 Eigenvalues --- 0.06290 0.06697 0.07156 0.07749 0.09008 Eigenvalues --- 0.11162 0.12108 0.12333 0.18876 0.24071 Eigenvalues --- 0.28324 0.28966 0.34872 0.35435 0.36300 Eigenvalues --- 0.36662 0.36745 0.36803 0.45917 0.71491 Eigenvalues --- 0.75121 0.83427 Eigenvectors required to have negative eigenvalues: R13 R12 R11 D6 A5 1 0.41793 0.39512 0.35146 0.23264 -0.22625 D5 R14 A18 D8 D17 1 0.20892 0.19198 -0.16556 0.14634 -0.14419 RFO step: Lambda0=1.121525403D-05 Lambda=-8.94784539D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06058586 RMS(Int)= 0.00420595 Iteration 2 RMS(Cart)= 0.00316118 RMS(Int)= 0.00115016 Iteration 3 RMS(Cart)= 0.00003689 RMS(Int)= 0.00114979 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00114979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52752 -0.00436 0.00000 -0.00702 -0.00667 2.52085 R2 2.07501 -0.00001 0.00000 -0.00605 -0.00577 2.06924 R3 2.07402 -0.00036 0.00000 -0.00042 -0.00042 2.07361 R4 5.84914 0.00030 0.00000 0.04345 0.04371 5.89284 R5 2.74608 -0.00218 0.00000 -0.00322 -0.00313 2.74295 R6 2.08722 -0.00008 0.00000 -0.00073 -0.00073 2.08649 R7 2.52226 0.00065 0.00000 0.00210 0.00245 2.52472 R8 2.08720 -0.00018 0.00000 -0.00057 -0.00057 2.08663 R9 2.07972 -0.00164 0.00000 -0.00302 -0.00113 2.07859 R10 2.07405 -0.00024 0.00000 -0.00001 -0.00001 2.07404 R11 5.81132 -0.00061 0.00000 -0.04318 -0.04234 5.76898 R12 7.78359 -0.00060 0.00000 0.05077 0.04740 7.83100 R13 5.71591 0.00038 0.00000 0.03182 0.03472 5.75063 R14 8.09229 0.00033 0.00000 0.17896 0.17771 8.27000 R15 2.07547 0.00018 0.00000 -0.00063 -0.00063 2.07484 R16 2.08190 -0.00102 0.00000 -0.00396 -0.00081 2.08108 R17 2.50172 0.00289 0.00000 0.00424 0.00392 2.50564 R18 2.06957 0.00234 0.00000 0.01064 0.01129 2.08086 R19 2.07516 -0.00012 0.00000 -0.00028 -0.00028 2.07488 A1 2.13894 0.00065 0.00000 0.01018 0.01003 2.14898 A2 2.13604 -0.00069 0.00000 -0.00968 -0.01011 2.12593 A3 1.38862 0.00071 0.00000 -0.01726 -0.01908 1.36954 A4 2.00808 0.00005 0.00000 -0.00003 0.00008 2.00816 A5 2.03666 -0.00063 0.00000 0.00065 0.00151 2.03817 A6 2.16051 -0.00085 0.00000 -0.01212 -0.01149 2.14901 A7 2.10298 0.00041 0.00000 0.00653 0.00620 2.10918 A8 2.01967 0.00044 0.00000 0.00565 0.00532 2.02499 A9 2.15402 -0.00022 0.00000 -0.00263 -0.00268 2.15135 A10 2.02251 -0.00001 0.00000 0.00155 0.00158 2.02408 A11 2.10664 0.00024 0.00000 0.00108 0.00110 2.10774 A12 2.13715 0.00007 0.00000 0.00416 0.00347 2.14061 A13 2.12739 0.00048 0.00000 -0.00056 -0.00196 2.12543 A14 1.49743 0.00039 0.00000 -0.02359 -0.02438 1.47306 A15 2.01865 -0.00055 0.00000 -0.00360 -0.00151 2.01714 A16 1.67949 -0.00006 0.00000 0.11480 0.11545 1.79493 A17 1.53950 -0.00025 0.00000 -0.08968 -0.08923 1.45027 A18 1.41778 0.00005 0.00000 0.03616 0.03522 1.45300 A19 1.20156 0.00025 0.00000 -0.09878 -0.09844 1.10311 A20 2.01728 0.00016 0.00000 0.01935 0.01703 2.03431 A21 2.12099 -0.00107 0.00000 -0.01697 -0.01836 2.10263 A22 1.99834 0.00024 0.00000 0.01756 0.02026 2.01860 A23 2.13950 0.00092 0.00000 0.00611 0.00649 2.14599 A24 2.14535 -0.00116 0.00000 -0.02368 -0.02677 2.11858 A25 2.64559 0.00023 0.00000 0.11143 0.11202 2.75762 A26 1.80579 -0.00019 0.00000 -0.01921 -0.02023 1.78556 A27 0.52108 0.00007 0.00000 0.00432 0.00342 0.52450 A28 2.21944 0.00041 0.00000 0.03262 0.03330 2.25274 A29 2.12963 0.00007 0.00000 0.01053 0.00880 2.13844 A30 2.15057 -0.00020 0.00000 -0.00919 -0.00813 2.14244 A31 2.00297 0.00013 0.00000 -0.00135 -0.00070 2.00227 A32 2.52382 -0.00051 0.00000 0.00250 0.00230 2.52612 D1 -0.00001 0.00024 0.00000 0.00422 0.00386 0.00385 D2 -3.13238 -0.00022 0.00000 -0.00453 -0.00436 -3.13674 D3 -3.12413 0.00016 0.00000 -0.03002 -0.03050 3.12856 D4 0.02668 -0.00030 0.00000 -0.03878 -0.03872 -0.01204 D5 1.15036 0.00054 0.00000 -0.01929 -0.02004 1.13032 D6 -1.98201 0.00008 0.00000 -0.02805 -0.02826 -2.01028 D7 1.18513 0.00064 0.00000 -0.04049 -0.04044 1.14469 D8 -1.97275 0.00070 0.00000 -0.00867 -0.00831 -1.98106 D9 0.94643 -0.00018 0.00000 -0.08805 -0.08976 0.85667 D10 -1.16768 0.00031 0.00000 -0.06902 -0.06955 -1.23723 D11 -3.04594 -0.00055 0.00000 -0.04383 -0.04306 -3.08899 D12 0.08924 -0.00019 0.00000 -0.04340 -0.04310 0.04614 D13 0.08684 -0.00010 0.00000 -0.03544 -0.03519 0.05165 D14 -3.06116 0.00026 0.00000 -0.03501 -0.03524 -3.09640 D15 0.00344 0.00020 0.00000 -0.01189 -0.01254 -0.00910 D16 -3.13868 0.00026 0.00000 -0.01184 -0.01247 3.13203 D17 1.65649 0.00037 0.00000 0.10917 0.10903 1.76551 D18 -3.13145 -0.00017 0.00000 -0.01235 -0.01250 3.13924 D19 0.00962 -0.00011 0.00000 -0.01230 -0.01243 -0.00281 D20 -1.47839 0.00000 0.00000 0.10872 0.10907 -1.36933 D21 1.39333 0.00016 0.00000 0.04217 0.04119 1.43452 D22 -1.74776 0.00010 0.00000 0.04212 0.04113 -1.70664 D23 -0.15947 -0.00027 0.00000 -0.00297 -0.00399 -0.16347 D24 -0.53931 0.00006 0.00000 -0.03284 -0.03225 -0.57156 D25 1.59383 0.00017 0.00000 -0.03268 -0.03173 1.56211 D26 -2.67140 -0.00041 0.00000 -0.04379 -0.04723 -2.71863 D27 1.84700 0.00019 0.00000 0.01888 0.01871 1.86570 D28 -1.18565 0.00005 0.00000 -0.06667 -0.06663 -1.25228 D29 -1.21764 0.00021 0.00000 -0.08851 -0.08707 -1.30471 D30 1.09825 0.00069 0.00000 -0.02768 -0.02572 1.07252 D31 2.40097 0.00026 0.00000 -0.09115 -0.09141 2.30955 D32 1.86417 -0.00002 0.00000 0.04449 0.04466 1.90883 D33 -1.27571 0.00009 0.00000 0.04956 0.04919 -1.22651 D34 0.33426 0.00002 0.00000 0.08033 0.07816 0.41243 D35 -0.11196 0.00016 0.00000 0.10042 0.10079 -0.01117 D36 3.02320 0.00019 0.00000 0.09776 0.09708 3.12028 D37 -2.69067 -0.00007 0.00000 -0.01196 -0.01332 -2.70399 D38 -3.13690 0.00007 0.00000 0.00813 0.00931 -3.12759 D39 -0.00174 0.00010 0.00000 0.00547 0.00560 0.00386 D40 0.44907 -0.00019 0.00000 -0.01743 -0.01818 0.43089 D41 0.00284 -0.00006 0.00000 0.00266 0.00445 0.00730 D42 3.13801 -0.00002 0.00000 0.00001 0.00074 3.13875 D43 -0.53875 0.00057 0.00000 0.02563 0.02744 -0.51131 D44 0.46423 0.00001 0.00000 -0.04481 -0.04501 0.41922 D45 -2.67144 -0.00002 0.00000 -0.04233 -0.04154 -2.71298 Item Value Threshold Converged? Maximum Force 0.004360 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.223396 0.001800 NO RMS Displacement 0.062328 0.001200 NO Predicted change in Energy=-3.461757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635957 1.288607 -0.104077 2 6 0 -0.738307 0.455946 -0.633592 3 6 0 -0.274983 -0.743613 0.039657 4 6 0 0.666254 -1.548263 -0.461908 5 1 0 -2.089216 1.132603 0.880421 6 1 0 -1.962092 2.196309 -0.627328 7 1 0 -0.301672 0.652368 -1.628508 8 1 0 -0.744639 -0.962928 1.014631 9 1 0 1.152799 -1.360700 -1.430394 10 1 0 1.004759 -2.445128 0.072533 11 6 0 1.783893 1.747980 2.219427 12 1 0 1.985381 2.706673 2.715231 13 1 0 0.746089 1.592820 1.885263 14 6 0 2.718152 0.828347 2.020653 15 1 0 2.510997 -0.125525 1.511009 16 1 0 3.759710 0.960560 2.341957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333974 0.000000 3 C 2.450067 1.451508 0.000000 4 C 3.670974 2.453390 1.336023 0.000000 5 H 1.094997 2.138938 2.741991 4.072040 0.000000 6 H 1.097305 2.127569 3.454612 4.577924 1.849578 7 H 2.123442 1.104124 2.175374 2.672194 3.117798 8 H 2.667464 2.174829 1.104196 2.124477 2.493421 9 H 4.068796 2.740689 2.140188 1.099941 4.697562 10 H 4.576609 3.457329 2.129313 1.097533 4.798492 11 C 4.159936 4.021265 3.898514 4.393619 4.143984 12 H 4.803488 4.868148 4.916545 5.471634 4.737781 13 H 3.118359 3.136965 3.147661 3.921988 3.043101 14 C 4.866681 4.373879 3.918452 4.002707 4.950101 15 H 4.669636 3.936420 3.210700 3.052812 4.810664 16 H 5.933289 5.416705 4.948085 4.870864 6.031221 6 7 8 9 10 6 H 0.000000 7 H 2.478529 0.000000 8 H 3.762844 3.129151 0.000000 9 H 4.795807 2.491421 3.120359 0.000000 10 H 5.552922 3.767597 2.478883 1.859217 0.000000 11 C 4.726247 4.511824 3.897952 4.835635 4.774763 12 H 5.197664 5.321546 4.879654 5.867105 5.872523 13 H 3.743201 3.785345 3.084172 4.458954 4.433726 14 C 5.548676 4.739904 4.026372 4.376298 4.176904 15 H 5.474662 4.286350 3.398059 3.467306 3.117455 16 H 6.563744 5.688093 5.074521 5.139540 4.933432 11 12 13 14 15 11 C 0.000000 12 H 1.097957 0.000000 13 H 1.101262 1.861548 0.000000 14 C 1.325925 2.132487 2.119383 0.000000 15 H 2.130859 3.122141 2.491521 1.101145 0.000000 16 H 2.130468 2.517237 3.112914 1.097979 1.851848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700621 -1.669732 -0.061004 2 6 0 -1.582347 -0.423386 0.399559 3 6 0 -1.162888 0.692086 -0.429085 4 6 0 -0.987392 1.929807 0.042301 5 1 0 -1.486931 -1.947115 -1.098508 6 1 0 -2.008117 -2.499383 0.587999 7 1 0 -1.803509 -0.186491 1.455048 8 1 0 -0.984794 0.462913 -1.494455 9 1 0 -1.157784 2.192952 1.096622 10 1 0 -0.660885 2.753896 -0.604884 11 6 0 2.384544 -0.884631 -0.071178 12 1 0 3.101257 -1.706330 0.057831 13 1 0 1.364774 -1.182505 -0.361207 14 6 0 2.705971 0.388471 0.113147 15 1 0 1.978000 1.206061 -0.005701 16 1 0 3.714387 0.710311 0.404822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451931 1.6694326 1.2121831 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1536297251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.001854 0.004590 0.012560 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.743035071231E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800947 0.002349575 -0.001261243 2 6 0.000046910 -0.001623020 0.000401698 3 6 0.001561003 -0.000741675 -0.001340280 4 6 -0.000941820 0.001150297 0.000038711 5 1 -0.000841092 -0.000711685 0.001536369 6 1 -0.000706230 0.000169591 -0.000260393 7 1 0.000059507 0.000026367 0.000077263 8 1 0.000070423 0.000033169 -0.000034946 9 1 -0.000409268 -0.000613531 0.001490749 10 1 0.000295972 -0.000089811 -0.000647715 11 6 -0.001208882 -0.001639581 -0.001178704 12 1 -0.000754579 -0.000432522 -0.000026975 13 1 0.000529523 0.001861491 0.000810586 14 6 0.001239510 -0.000644958 -0.000602034 15 1 0.000137793 0.001156421 0.000932275 16 1 0.000120283 -0.000250128 0.000064637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349575 RMS 0.000916676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730984 RMS 0.000450731 Search for a saddle point. Step number 70 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00738 -0.00069 0.00061 0.01037 0.01319 Eigenvalues --- 0.01491 0.01735 0.01805 0.01858 0.02031 Eigenvalues --- 0.02128 0.02515 0.02819 0.03002 0.03183 Eigenvalues --- 0.03780 0.04378 0.04489 0.05432 0.05747 Eigenvalues --- 0.06175 0.06619 0.07035 0.07784 0.08997 Eigenvalues --- 0.11052 0.12106 0.12328 0.18582 0.24209 Eigenvalues --- 0.28207 0.28518 0.34878 0.35430 0.36298 Eigenvalues --- 0.36658 0.36748 0.36779 0.45954 0.71421 Eigenvalues --- 0.75112 0.83426 Eigenvectors required to have negative eigenvalues: R13 R12 R11 R14 D6 1 0.42549 0.39174 0.34475 0.23028 0.22165 A5 D5 D28 A18 D14 1 -0.21170 0.19835 -0.15848 -0.15676 -0.13968 RFO step: Lambda0=4.142538639D-06 Lambda=-7.80707764D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.07022531 RMS(Int)= 0.00466463 Iteration 2 RMS(Cart)= 0.00378920 RMS(Int)= 0.00106972 Iteration 3 RMS(Cart)= 0.00003723 RMS(Int)= 0.00106926 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00106926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52085 0.00169 0.00000 0.00652 0.00673 2.52757 R2 2.06924 0.00173 0.00000 0.00916 0.00895 2.07820 R3 2.07361 0.00047 0.00000 0.00027 0.00027 2.07387 R4 5.89284 0.00006 0.00000 0.04832 0.04843 5.94128 R5 2.74295 0.00022 0.00000 0.00178 0.00228 2.74523 R6 2.08649 -0.00004 0.00000 0.00050 0.00050 2.08700 R7 2.52472 -0.00127 0.00000 -0.00350 -0.00329 2.52142 R8 2.08663 -0.00007 0.00000 0.00077 0.00077 2.08740 R9 2.07859 -0.00126 0.00000 0.00039 0.00204 2.08062 R10 2.07404 -0.00015 0.00000 0.00000 0.00000 2.07403 R11 5.76898 0.00052 0.00000 -0.04450 -0.04305 5.72593 R12 7.83100 -0.00043 0.00000 0.01605 0.01407 7.84506 R13 5.75063 0.00028 0.00000 0.01581 0.01753 5.76815 R14 8.27000 -0.00042 0.00000 0.15595 0.15433 8.42433 R15 2.07484 -0.00053 0.00000 -0.00005 -0.00005 2.07479 R16 2.08108 -0.00071 0.00000 -0.00276 -0.00092 2.08017 R17 2.50564 0.00073 0.00000 -0.00203 -0.00236 2.50327 R18 2.08086 -0.00099 0.00000 -0.00824 -0.00730 2.07356 R19 2.07488 0.00010 0.00000 -0.00028 -0.00028 2.07460 A1 2.14898 -0.00060 0.00000 -0.00736 -0.00740 2.14158 A2 2.12593 0.00043 0.00000 0.01251 0.01255 2.13848 A3 1.36954 -0.00025 0.00000 -0.02977 -0.03127 1.33827 A4 2.00816 0.00017 0.00000 -0.00466 -0.00519 2.00297 A5 2.03817 0.00034 0.00000 0.07944 0.08010 2.11827 A6 2.14901 0.00096 0.00000 0.00948 0.01010 2.15911 A7 2.10918 -0.00046 0.00000 -0.00492 -0.00523 2.10395 A8 2.02499 -0.00050 0.00000 -0.00456 -0.00487 2.02012 A9 2.15135 0.00055 0.00000 0.00402 0.00325 2.15459 A10 2.02408 -0.00027 0.00000 -0.00228 -0.00189 2.02219 A11 2.10774 -0.00029 0.00000 -0.00172 -0.00134 2.10640 A12 2.14061 0.00003 0.00000 -0.00034 -0.00210 2.13851 A13 2.12543 0.00048 0.00000 0.00267 0.00170 2.12713 A14 1.47306 -0.00011 0.00000 -0.01962 -0.01999 1.45307 A15 2.01714 -0.00051 0.00000 -0.00233 0.00039 2.01753 A16 1.79493 0.00017 0.00000 0.12528 0.12635 1.92128 A17 1.45027 0.00017 0.00000 -0.09735 -0.09663 1.35364 A18 1.45300 -0.00029 0.00000 0.03801 0.03722 1.49022 A19 1.10311 -0.00004 0.00000 -0.10704 -0.10679 0.99632 A20 2.03431 -0.00060 0.00000 -0.01497 -0.01697 2.01734 A21 2.10263 0.00066 0.00000 0.01968 0.01839 2.12102 A22 2.01860 -0.00072 0.00000 -0.01321 -0.01090 2.00770 A23 2.14599 -0.00005 0.00000 -0.00295 -0.00266 2.14333 A24 2.11858 0.00077 0.00000 0.01623 0.01356 2.13215 A25 2.75762 -0.00025 0.00000 0.08420 0.08396 2.84157 A26 1.78556 -0.00037 0.00000 -0.04917 -0.04980 1.73576 A27 0.52450 -0.00014 0.00000 0.01602 0.01510 0.53960 A28 2.25274 0.00003 0.00000 0.04493 0.04530 2.29804 A29 2.13844 -0.00046 0.00000 -0.00985 -0.01147 2.12697 A30 2.14244 0.00047 0.00000 0.00851 0.00961 2.15205 A31 2.00227 0.00000 0.00000 0.00133 0.00184 2.00411 A32 2.52612 0.00017 0.00000 -0.01604 -0.01626 2.50986 D1 0.00385 -0.00035 0.00000 -0.01441 -0.01446 -0.01061 D2 -3.13674 -0.00019 0.00000 -0.01443 -0.01413 3.13231 D3 3.12856 0.00006 0.00000 0.02253 0.02235 -3.13228 D4 -0.01204 0.00022 0.00000 0.02252 0.02268 0.01064 D5 1.13032 -0.00021 0.00000 -0.05427 -0.05478 1.07554 D6 -2.01028 -0.00006 0.00000 -0.05429 -0.05445 -2.06472 D7 1.14469 -0.00002 0.00000 -0.05371 -0.05363 1.09105 D8 -1.98106 -0.00041 0.00000 -0.08852 -0.08797 -2.06904 D9 0.85667 0.00012 0.00000 -0.08345 -0.08389 0.77278 D10 -1.23723 -0.00027 0.00000 -0.08805 -0.08759 -1.32481 D11 -3.08899 0.00007 0.00000 -0.04059 -0.03993 -3.12892 D12 0.04614 0.00004 0.00000 -0.03750 -0.03719 0.00896 D13 0.05165 -0.00008 0.00000 -0.04058 -0.04024 0.01140 D14 -3.09640 -0.00011 0.00000 -0.03748 -0.03751 -3.13391 D15 -0.00910 -0.00012 0.00000 -0.00303 -0.00367 -0.01277 D16 3.13203 0.00004 0.00000 0.00330 0.00273 3.13476 D17 1.76551 0.00002 0.00000 0.13337 0.13373 1.89924 D18 3.13924 -0.00009 0.00000 -0.00627 -0.00654 3.13271 D19 -0.00281 0.00007 0.00000 0.00006 -0.00014 -0.00295 D20 -1.36933 0.00005 0.00000 0.13013 0.13087 -1.23846 D21 1.43452 0.00009 0.00000 0.04835 0.04729 1.48181 D22 -1.70664 -0.00006 0.00000 0.04239 0.04127 -1.66537 D23 -0.16347 0.00011 0.00000 -0.00885 -0.01044 -0.17390 D24 -0.57156 0.00007 0.00000 -0.03027 -0.02868 -0.60024 D25 1.56211 0.00008 0.00000 -0.03120 -0.02910 1.53301 D26 -2.71863 -0.00041 0.00000 -0.05614 -0.05969 -2.77833 D27 1.86570 -0.00004 0.00000 0.01741 0.01685 1.88255 D28 -1.25228 -0.00019 0.00000 -0.06394 -0.06406 -1.31633 D29 -1.30471 0.00035 0.00000 -0.07491 -0.07295 -1.37767 D30 1.07252 0.00023 0.00000 -0.01166 -0.01038 1.06214 D31 2.30955 -0.00005 0.00000 -0.07984 -0.07947 2.23008 D32 1.90883 0.00033 0.00000 0.05248 0.05334 1.96218 D33 -1.22651 0.00025 0.00000 0.04054 0.04106 -1.18545 D34 0.41243 -0.00008 0.00000 0.06987 0.06881 0.48124 D35 -0.01117 0.00011 0.00000 0.08997 0.09117 0.08000 D36 3.12028 0.00014 0.00000 0.08870 0.08915 -3.07375 D37 -2.70399 -0.00024 0.00000 -0.01671 -0.01785 -2.72184 D38 -3.12759 -0.00005 0.00000 0.00338 0.00451 -3.12308 D39 0.00386 -0.00001 0.00000 0.00211 0.00250 0.00636 D40 0.43089 -0.00015 0.00000 -0.00392 -0.00463 0.42626 D41 0.00730 0.00003 0.00000 0.01617 0.01773 0.02502 D42 3.13875 0.00007 0.00000 0.01490 0.01571 -3.12873 D43 -0.51131 0.00020 0.00000 0.04219 0.04326 -0.46805 D44 0.41922 0.00007 0.00000 -0.04041 -0.03947 0.37975 D45 -2.71298 0.00003 0.00000 -0.03928 -0.03767 -2.75065 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.246017 0.001800 NO RMS Displacement 0.072477 0.001200 NO Predicted change in Energy=-2.613472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681474 1.288280 -0.123639 2 6 0 -0.771853 0.459753 -0.648169 3 6 0 -0.225760 -0.687765 0.055651 4 6 0 0.691939 -1.502929 -0.467452 5 1 0 -2.094425 1.154431 0.886794 6 1 0 -2.087417 2.145095 -0.676330 7 1 0 -0.387478 0.622868 -1.670582 8 1 0 -0.614452 -0.857138 1.075644 9 1 0 1.094070 -1.367311 -1.483395 10 1 0 1.091625 -2.359535 0.090268 11 6 0 1.805141 1.723349 2.192191 12 1 0 2.003873 2.682361 2.688432 13 1 0 0.782071 1.602867 1.804220 14 6 0 2.721286 0.774163 2.071840 15 1 0 2.510961 -0.172113 1.557686 16 1 0 3.743062 0.869681 2.461815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337534 0.000000 3 C 2.460894 1.452714 0.000000 4 C 3.679965 2.455090 1.334279 0.000000 5 H 1.099736 2.141935 2.752525 4.081589 0.000000 6 H 1.097446 2.138195 3.467947 4.590918 1.850627 7 H 2.123730 1.104391 2.173429 2.670521 3.120320 8 H 2.679484 2.174973 1.104605 2.122463 2.504475 9 H 4.074892 2.741795 2.138317 1.101019 4.705686 10 H 4.587198 3.459223 2.128736 1.097531 4.809712 11 C 4.208187 4.037973 3.808259 4.326869 4.151427 12 H 4.840763 4.876223 4.822920 5.403464 4.730382 13 H 3.143988 3.120193 3.052903 3.848972 3.052375 14 C 4.946589 4.438392 3.858411 3.968803 4.973934 15 H 4.747221 4.005236 3.164119 3.030031 4.839359 16 H 6.023735 5.497681 4.895591 4.849663 6.052935 6 7 8 9 10 6 H 0.000000 7 H 2.489076 0.000000 8 H 3.775240 3.127889 0.000000 9 H 4.807308 2.488140 3.118975 0.000000 10 H 5.566477 3.766042 2.477673 1.860358 0.000000 11 C 4.853688 4.575987 3.709451 4.854662 4.647272 12 H 5.324371 5.381550 4.688792 5.884873 5.744856 13 H 3.831592 3.795062 2.921083 4.441590 4.328289 14 C 5.705744 4.867549 3.844568 4.457964 4.049998 15 H 5.612963 4.410743 3.235712 3.561495 2.992096 16 H 6.743079 5.847990 4.887873 5.252235 4.804393 11 12 13 14 15 11 C 0.000000 12 H 1.097931 0.000000 13 H 1.100777 1.854707 0.000000 14 C 1.324674 2.129810 2.125777 0.000000 15 H 2.119802 3.111873 2.490060 1.097283 0.000000 16 H 2.134709 2.522289 3.120490 1.097829 1.849556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822482 -1.605714 -0.080824 2 6 0 -1.641320 -0.361178 0.374487 3 6 0 -1.066214 0.711630 -0.418428 4 6 0 -0.874934 1.947921 0.045574 5 1 0 -1.555167 -1.909045 -1.103542 6 1 0 -2.266991 -2.399650 0.532744 7 1 0 -1.930824 -0.093158 1.406006 8 1 0 -0.782916 0.447637 -1.452934 9 1 0 -1.153407 2.246147 1.068197 10 1 0 -0.432087 2.737707 -0.574665 11 6 0 2.334301 -0.953700 -0.010976 12 1 0 3.009300 -1.807383 0.134124 13 1 0 1.292994 -1.218661 -0.250114 14 6 0 2.737372 0.304444 0.085821 15 1 0 2.045658 1.146076 -0.045389 16 1 0 3.773103 0.589914 0.311649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7111826 1.6599395 1.2087218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.2121767226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.002722 0.005208 0.021633 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.742723452425E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195931 -0.004015347 0.000019465 2 6 -0.002199451 0.001803298 0.001362084 3 6 -0.001662644 0.002373468 0.000254499 4 6 0.000373927 0.000061618 -0.002066090 5 1 0.001032091 0.000207218 -0.000815586 6 1 0.000970019 -0.000110535 -0.000297964 7 1 -0.000004735 0.000105562 0.000061552 8 1 0.000129386 0.000235800 -0.000086665 9 1 -0.000161928 -0.000625112 0.002197797 10 1 0.000310873 -0.000011613 -0.000604772 11 6 -0.001713838 0.001208417 0.001065035 12 1 -0.000431788 0.000042338 0.000121260 13 1 0.000796635 0.000800217 -0.000249639 14 6 0.001304524 -0.000525386 -0.000743714 15 1 0.000166477 -0.001923751 -0.000195441 16 1 -0.000105478 0.000373809 -0.000021822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015347 RMS 0.001141218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529186 RMS 0.000677851 Search for a saddle point. Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00760 -0.00038 0.00063 0.01042 0.01313 Eigenvalues --- 0.01506 0.01710 0.01809 0.01853 0.02032 Eigenvalues --- 0.02128 0.02506 0.02823 0.02963 0.03135 Eigenvalues --- 0.03800 0.04158 0.04466 0.05383 0.05662 Eigenvalues --- 0.06057 0.06522 0.06914 0.07804 0.08995 Eigenvalues --- 0.10890 0.12104 0.12320 0.18411 0.24367 Eigenvalues --- 0.27388 0.28667 0.34885 0.35425 0.36298 Eigenvalues --- 0.36649 0.36726 0.36782 0.45998 0.71358 Eigenvalues --- 0.75126 0.83383 Eigenvectors required to have negative eigenvalues: R13 R12 R11 D6 A5 1 0.41941 0.37515 0.35586 0.23080 -0.21857 D5 R14 A18 D8 D17 1 0.20662 0.19249 -0.16494 0.15366 -0.15092 RFO step: Lambda0=1.598230996D-05 Lambda=-4.73975750D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05576385 RMS(Int)= 0.00665982 Iteration 2 RMS(Cart)= 0.00550026 RMS(Int)= 0.00100964 Iteration 3 RMS(Cart)= 0.00020753 RMS(Int)= 0.00099725 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00099725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52757 -0.00453 0.00000 -0.00506 -0.00484 2.52273 R2 2.07820 -0.00099 0.00000 -0.00958 -0.00953 2.06867 R3 2.07387 -0.00030 0.00000 -0.00008 -0.00008 2.07379 R4 5.94128 0.00022 0.00000 0.10613 0.10621 6.04749 R5 2.74523 -0.00170 0.00000 -0.00069 -0.00049 2.74474 R6 2.08700 -0.00004 0.00000 -0.00015 -0.00015 2.08685 R7 2.52142 0.00143 0.00000 0.00270 0.00292 2.52434 R8 2.08740 -0.00016 0.00000 -0.00047 -0.00047 2.08693 R9 2.08062 -0.00177 0.00000 -0.00339 -0.00226 2.07836 R10 2.07403 -0.00019 0.00000 -0.00015 -0.00015 2.07388 R11 5.72593 -0.00001 0.00000 0.03369 0.03518 5.76110 R12 7.84506 -0.00046 0.00000 0.04433 0.04176 7.88682 R13 5.76815 0.00003 0.00000 0.05456 0.05667 5.82482 R14 8.42433 -0.00020 0.00000 0.17432 0.17301 8.59734 R15 2.07479 0.00001 0.00000 -0.00025 -0.00025 2.07453 R16 2.08017 -0.00048 0.00000 -0.00135 0.00080 2.08097 R17 2.50327 0.00196 0.00000 0.00111 0.00087 2.50414 R18 2.07356 0.00156 0.00000 0.00538 0.00645 2.08001 R19 2.07460 -0.00007 0.00000 0.00006 0.00006 2.07465 A1 2.14158 0.00042 0.00000 0.00382 0.00354 2.14512 A2 2.13848 -0.00085 0.00000 -0.00922 -0.00909 2.12939 A3 1.33827 0.00046 0.00000 -0.01291 -0.01443 1.32384 A4 2.00297 0.00043 0.00000 0.00567 0.00570 2.00867 A5 2.11827 -0.00040 0.00000 0.02725 0.02835 2.14662 A6 2.15911 -0.00057 0.00000 -0.00699 -0.00678 2.15233 A7 2.10395 0.00020 0.00000 0.00374 0.00364 2.10759 A8 2.02012 0.00037 0.00000 0.00325 0.00314 2.02327 A9 2.15459 -0.00021 0.00000 -0.00273 -0.00271 2.15188 A10 2.02219 -0.00002 0.00000 0.00107 0.00106 2.02325 A11 2.10640 0.00023 0.00000 0.00165 0.00164 2.10804 A12 2.13851 0.00002 0.00000 -0.00142 -0.00251 2.13600 A13 2.12713 0.00048 0.00000 0.00164 0.00075 2.12788 A14 1.45307 0.00041 0.00000 -0.00242 -0.00268 1.45038 A15 2.01753 -0.00050 0.00000 -0.00021 0.00177 2.01930 A16 1.92128 -0.00010 0.00000 0.09250 0.09277 2.01404 A17 1.35364 -0.00016 0.00000 -0.08874 -0.08780 1.26584 A18 1.49022 0.00023 0.00000 0.05411 0.05306 1.54328 A19 0.99632 0.00029 0.00000 -0.07699 -0.07687 0.91945 A20 2.01734 -0.00005 0.00000 -0.00504 -0.00763 2.00971 A21 2.12102 -0.00067 0.00000 -0.00303 -0.00318 2.11784 A22 2.00770 -0.00006 0.00000 0.01077 0.01379 2.02149 A23 2.14333 0.00072 0.00000 0.00422 0.00456 2.14789 A24 2.13215 -0.00066 0.00000 -0.01497 -0.01835 2.11380 A25 2.84157 0.00020 0.00000 0.10266 0.10276 2.94433 A26 1.73576 -0.00033 0.00000 -0.03391 -0.03445 1.70131 A27 0.53960 0.00011 0.00000 0.01199 0.01202 0.55162 A28 2.29804 0.00042 0.00000 0.04608 0.04633 2.34437 A29 2.12697 -0.00009 0.00000 0.00488 0.00342 2.13039 A30 2.15205 -0.00007 0.00000 -0.00452 -0.00373 2.14832 A31 2.00411 0.00016 0.00000 -0.00036 0.00030 2.00441 A32 2.50986 -0.00046 0.00000 -0.01972 -0.02019 2.48967 D1 -0.01061 0.00020 0.00000 0.00058 0.00015 -0.01046 D2 3.13231 0.00002 0.00000 -0.00295 -0.00278 3.12953 D3 -3.13228 0.00002 0.00000 -0.01717 -0.01787 3.13304 D4 0.01064 -0.00016 0.00000 -0.02070 -0.02080 -0.01016 D5 1.07554 0.00029 0.00000 -0.04109 -0.04228 1.03326 D6 -2.06472 0.00010 0.00000 -0.04462 -0.04521 -2.10994 D7 1.09105 0.00032 0.00000 -0.04011 -0.04036 1.05069 D8 -2.06904 0.00047 0.00000 -0.02379 -0.02365 -2.09269 D9 0.77278 -0.00038 0.00000 -0.08705 -0.08806 0.68472 D10 -1.32481 0.00038 0.00000 -0.07109 -0.07105 -1.39587 D11 -3.12892 -0.00040 0.00000 -0.00819 -0.00768 -3.13660 D12 0.00896 -0.00015 0.00000 -0.00927 -0.00918 -0.00023 D13 0.01140 -0.00022 0.00000 -0.00482 -0.00488 0.00652 D14 -3.13391 0.00003 0.00000 -0.00589 -0.00638 -3.14029 D15 -0.01277 0.00027 0.00000 -0.00538 -0.00608 -0.01886 D16 3.13476 0.00033 0.00000 -0.00801 -0.00854 3.12621 D17 1.89924 0.00041 0.00000 0.10305 0.10254 2.00178 D18 3.13271 0.00001 0.00000 -0.00426 -0.00451 3.12820 D19 -0.00295 0.00008 0.00000 -0.00689 -0.00697 -0.00992 D20 -1.23846 0.00015 0.00000 0.10418 0.10411 -1.13435 D21 1.48181 0.00024 0.00000 0.04817 0.04764 1.52945 D22 -1.66537 0.00018 0.00000 0.05065 0.04995 -1.61542 D23 -0.17390 -0.00021 0.00000 -0.01028 -0.01158 -0.18548 D24 -0.60024 -0.00001 0.00000 -0.01054 -0.01036 -0.61060 D25 1.53301 0.00014 0.00000 -0.00454 -0.00266 1.53035 D26 -2.77833 -0.00043 0.00000 -0.03952 -0.04210 -2.82043 D27 1.88255 0.00000 0.00000 0.03232 0.03148 1.91404 D28 -1.31633 0.00011 0.00000 -0.04110 -0.04071 -1.35705 D29 -1.37767 0.00020 0.00000 -0.05881 -0.05748 -1.43515 D30 1.06214 0.00056 0.00000 0.01428 0.01477 1.07691 D31 2.23008 0.00022 0.00000 -0.06762 -0.06773 2.16235 D32 1.96218 0.00012 0.00000 0.06189 0.06246 2.02463 D33 -1.18545 0.00021 0.00000 0.06478 0.06447 -1.12099 D34 0.48124 -0.00028 0.00000 0.05180 0.05024 0.53148 D35 0.08000 -0.00015 0.00000 0.07870 0.07883 0.15882 D36 -3.07375 -0.00011 0.00000 0.07877 0.07820 -2.99555 D37 -2.72184 -0.00018 0.00000 -0.02733 -0.02821 -2.75005 D38 -3.12308 -0.00006 0.00000 -0.00043 0.00037 -3.12270 D39 0.00636 -0.00002 0.00000 -0.00036 -0.00025 0.00611 D40 0.42626 -0.00028 0.00000 -0.03046 -0.03039 0.39587 D41 0.02502 -0.00015 0.00000 -0.00356 -0.00181 0.02321 D42 -3.12873 -0.00011 0.00000 -0.00348 -0.00243 -3.13116 D43 -0.46805 0.00049 0.00000 0.03859 0.03861 -0.42945 D44 0.37975 0.00001 0.00000 -0.04957 -0.04933 0.33042 D45 -2.75065 -0.00003 0.00000 -0.04960 -0.04872 -2.79937 Item Value Threshold Converged? Maximum Force 0.004529 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.228716 0.001800 NO RMS Displacement 0.060938 0.001200 NO Predicted change in Energy=-1.716280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725379 1.269974 -0.139864 2 6 0 -0.819336 0.448878 -0.675620 3 6 0 -0.209436 -0.650177 0.052200 4 6 0 0.701227 -1.468106 -0.482697 5 1 0 -2.084251 1.169280 0.889420 6 1 0 -2.166744 2.098972 -0.707542 7 1 0 -0.490657 0.576262 -1.722163 8 1 0 -0.539087 -0.778335 1.098385 9 1 0 1.039260 -1.372220 -1.524882 10 1 0 1.158153 -2.283297 0.092695 11 6 0 1.842586 1.721924 2.190517 12 1 0 2.037109 2.677984 2.693773 13 1 0 0.846911 1.614833 1.732469 14 6 0 2.733131 0.742526 2.129805 15 1 0 2.526850 -0.203105 1.605632 16 1 0 3.730830 0.810663 2.582847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334971 0.000000 3 C 2.453967 1.452454 0.000000 4 C 3.674647 2.454416 1.335825 0.000000 5 H 1.094694 2.137367 2.743409 4.073990 0.000000 6 H 1.097405 2.130572 3.459202 4.582560 1.849708 7 H 2.123545 1.104313 2.175224 2.671385 3.116340 8 H 2.671352 2.175245 1.104355 2.124614 2.494875 9 H 4.067271 2.737156 2.137235 1.099823 4.695146 10 H 4.581984 3.459126 2.130498 1.097449 4.802941 11 C 4.285476 4.113540 3.796058 4.315676 4.173525 12 H 4.916127 4.947828 4.806405 5.391159 4.745259 13 H 3.200193 3.151940 3.011552 3.799039 3.082362 14 C 5.030696 4.536150 3.861963 3.980036 4.992778 15 H 4.826817 4.101969 3.178094 3.048645 4.864015 16 H 6.115091 5.608253 4.905499 4.875329 6.067245 6 7 8 9 10 6 H 0.000000 7 H 2.481405 0.000000 8 H 3.766900 3.129340 0.000000 9 H 4.795381 2.485185 3.118559 0.000000 10 H 5.558741 3.766876 2.481320 1.860310 0.000000 11 C 4.961415 4.697406 3.621659 4.901352 4.572865 12 H 5.438436 5.505209 4.596542 5.932698 5.670315 13 H 3.907705 3.847363 2.837307 4.423779 4.240418 14 C 5.822306 5.025744 3.752900 4.549515 3.973156 15 H 5.716656 4.559273 3.160405 3.657850 2.913675 16 H 6.875157 6.033987 4.791736 5.374287 4.732030 11 12 13 14 15 11 C 0.000000 12 H 1.097797 0.000000 13 H 1.101202 1.863053 0.000000 14 C 1.325132 2.132722 2.115803 0.000000 15 H 2.125099 3.118425 2.478544 1.100694 0.000000 16 H 2.133023 2.523467 3.112366 1.097859 1.852631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900996 -1.565295 -0.101416 2 6 0 -1.706032 -0.325732 0.354237 3 6 0 -1.026856 0.707052 -0.408456 4 6 0 -0.827170 1.945680 0.050187 5 1 0 -1.570211 -1.893707 -1.091912 6 1 0 -2.410379 -2.331452 0.496772 7 1 0 -2.064826 -0.029221 1.355664 8 1 0 -0.669186 0.410876 -1.410429 9 1 0 -1.182761 2.272388 1.038331 10 1 0 -0.298289 2.704769 -0.540121 11 6 0 2.342423 -0.983249 0.039757 12 1 0 2.998124 -1.850619 0.191031 13 1 0 1.279278 -1.210433 -0.135613 14 6 0 2.781475 0.266900 0.058061 15 1 0 2.106233 1.125383 -0.078255 16 1 0 3.834952 0.529874 0.220311 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7892252 1.6150686 1.1883469 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.0450965668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.002700 0.003681 0.010135 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.742312076948E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000789980 0.000074871 -0.002151754 2 6 -0.000253270 -0.001146874 0.000688311 3 6 0.000452878 0.000236512 -0.001100761 4 6 -0.001305928 0.001214507 -0.000433827 5 1 -0.000391008 -0.000088131 0.002123659 6 1 -0.000215586 0.000051872 -0.000161712 7 1 0.000192390 0.000164944 0.000208427 8 1 0.000271493 0.000216987 -0.000036722 9 1 0.000384331 -0.000532421 0.001541769 10 1 0.000100903 -0.000102404 -0.000646054 11 6 -0.001855922 -0.000957996 -0.000324821 12 1 -0.000817277 -0.000308930 -0.000186332 13 1 0.000347221 0.002258373 0.000443793 14 6 0.001946873 -0.001379510 -0.000828372 15 1 0.000343445 0.000307392 0.000965819 16 1 0.000009478 -0.000009191 -0.000101422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258373 RMS 0.000894371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059071 RMS 0.000407468 Search for a saddle point. Step number 72 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00759 -0.00029 0.00063 0.01036 0.01310 Eigenvalues --- 0.01509 0.01682 0.01810 0.01839 0.02023 Eigenvalues --- 0.02125 0.02483 0.02822 0.02916 0.03089 Eigenvalues --- 0.03801 0.03999 0.04459 0.05325 0.05572 Eigenvalues --- 0.05949 0.06444 0.06819 0.07820 0.08999 Eigenvalues --- 0.10757 0.12103 0.12315 0.18305 0.24403 Eigenvalues --- 0.26803 0.28951 0.34889 0.35420 0.36300 Eigenvalues --- 0.36639 0.36708 0.36796 0.46012 0.71374 Eigenvalues --- 0.75165 0.83337 Eigenvectors required to have negative eigenvalues: R13 R12 R11 D6 A5 1 -0.42285 -0.36768 -0.35970 -0.22528 0.20996 D5 R14 A18 D28 D8 1 -0.20097 -0.19745 0.16471 0.15265 -0.15261 RFO step: Lambda0=2.346548827D-06 Lambda=-3.78344315D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05581217 RMS(Int)= 0.00639402 Iteration 2 RMS(Cart)= 0.00520194 RMS(Int)= 0.00075096 Iteration 3 RMS(Cart)= 0.00018407 RMS(Int)= 0.00073805 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00073805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52273 0.00013 0.00000 0.00300 0.00309 2.52582 R2 2.06867 0.00206 0.00000 0.01052 0.01031 2.07898 R3 2.07379 0.00021 0.00000 -0.00014 -0.00014 2.07366 R4 6.04749 0.00010 0.00000 0.12899 0.12882 6.17631 R5 2.74474 -0.00073 0.00000 0.00018 0.00058 2.74532 R6 2.08685 -0.00012 0.00000 -0.00004 -0.00004 2.08681 R7 2.52434 -0.00074 0.00000 -0.00197 -0.00188 2.52246 R8 2.08693 -0.00014 0.00000 0.00029 0.00029 2.08722 R9 2.07836 -0.00098 0.00000 0.00058 0.00116 2.07953 R10 2.07388 -0.00022 0.00000 -0.00005 -0.00005 2.07383 R11 5.76110 0.00056 0.00000 0.06703 0.06870 5.82980 R12 7.88682 -0.00049 0.00000 0.03529 0.03413 7.92095 R13 5.82482 0.00007 0.00000 0.05445 0.05532 5.88014 R14 8.59734 -0.00052 0.00000 0.15627 0.15512 8.75245 R15 2.07453 -0.00050 0.00000 -0.00015 -0.00015 2.07438 R16 2.08097 -0.00056 0.00000 -0.00433 -0.00365 2.07732 R17 2.50414 0.00190 0.00000 0.00031 0.00005 2.50419 R18 2.08001 -0.00040 0.00000 -0.00380 -0.00268 2.07733 R19 2.07465 -0.00003 0.00000 -0.00033 -0.00033 2.07432 A1 2.14512 -0.00021 0.00000 -0.00445 -0.00500 2.14012 A2 2.12939 0.00009 0.00000 0.00946 0.00962 2.13901 A3 1.32384 -0.00007 0.00000 -0.01631 -0.01727 1.30657 A4 2.00867 0.00012 0.00000 -0.00504 -0.00472 2.00396 A5 2.14662 0.00012 0.00000 0.06683 0.06721 2.21383 A6 2.15233 0.00050 0.00000 0.00431 0.00426 2.15659 A7 2.10759 -0.00024 0.00000 -0.00210 -0.00208 2.10551 A8 2.02327 -0.00026 0.00000 -0.00221 -0.00219 2.02108 A9 2.15188 0.00021 0.00000 0.00310 0.00286 2.15474 A10 2.02325 -0.00011 0.00000 -0.00154 -0.00143 2.02182 A11 2.10804 -0.00010 0.00000 -0.00155 -0.00143 2.10661 A12 2.13600 0.00003 0.00000 -0.00012 -0.00176 2.13424 A13 2.12788 0.00043 0.00000 0.00204 0.00169 2.12957 A14 1.45038 0.00018 0.00000 0.00796 0.00784 1.45822 A15 2.01930 -0.00046 0.00000 -0.00192 0.00007 2.01937 A16 2.01404 0.00000 0.00000 0.08052 0.08063 2.09467 A17 1.26584 0.00007 0.00000 -0.08379 -0.08288 1.18296 A18 1.54328 -0.00028 0.00000 0.05396 0.05313 1.59641 A19 0.91945 0.00007 0.00000 -0.06828 -0.06826 0.85119 A20 2.00971 -0.00061 0.00000 -0.02900 -0.03041 1.97930 A21 2.11784 0.00039 0.00000 0.02215 0.02199 2.13983 A22 2.02149 -0.00065 0.00000 -0.01083 -0.00902 2.01247 A23 2.14789 0.00021 0.00000 0.00038 0.00075 2.14864 A24 2.11380 0.00044 0.00000 0.01043 0.00824 2.12204 A25 2.94433 -0.00035 0.00000 0.06775 0.06764 3.01197 A26 1.70131 -0.00046 0.00000 -0.04639 -0.04656 1.65475 A27 0.55162 0.00008 0.00000 0.02486 0.02517 0.57679 A28 2.34437 0.00011 0.00000 0.05128 0.05136 2.39573 A29 2.13039 -0.00042 0.00000 -0.00078 -0.00149 2.12890 A30 2.14832 0.00041 0.00000 0.00268 0.00314 2.15146 A31 2.00441 0.00001 0.00000 -0.00183 -0.00161 2.00280 A32 2.48967 -0.00017 0.00000 -0.04087 -0.04097 2.44871 D1 -0.01046 -0.00007 0.00000 -0.00214 -0.00251 -0.01297 D2 3.12953 0.00003 0.00000 -0.00395 -0.00397 3.12555 D3 3.13304 0.00001 0.00000 0.01181 0.01134 -3.13881 D4 -0.01016 0.00010 0.00000 0.01000 0.00988 -0.00028 D5 1.03326 -0.00010 0.00000 -0.05845 -0.05921 0.97405 D6 -2.10994 0.00000 0.00000 -0.06025 -0.06068 -2.17061 D7 1.05069 -0.00004 0.00000 -0.04831 -0.04881 1.00188 D8 -2.09269 -0.00011 0.00000 -0.06137 -0.06166 -2.15435 D9 0.68472 0.00004 0.00000 -0.07118 -0.07101 0.61371 D10 -1.39587 -0.00003 0.00000 -0.07760 -0.07777 -1.47363 D11 -3.13660 -0.00016 0.00000 -0.00262 -0.00250 -3.13911 D12 -0.00023 -0.00008 0.00000 -0.00203 -0.00209 -0.00232 D13 0.00652 -0.00026 0.00000 -0.00090 -0.00111 0.00542 D14 -3.14029 -0.00017 0.00000 -0.00030 -0.00070 -3.14099 D15 -0.01886 0.00011 0.00000 0.00270 0.00213 -0.01672 D16 3.12621 0.00027 0.00000 0.00410 0.00393 3.13014 D17 2.00178 0.00024 0.00000 0.10417 0.10390 2.10568 D18 3.12820 0.00002 0.00000 0.00208 0.00170 3.12990 D19 -0.00992 0.00018 0.00000 0.00348 0.00350 -0.00642 D20 -1.13435 0.00014 0.00000 0.10355 0.10347 -1.03088 D21 1.52945 0.00024 0.00000 0.05138 0.05155 1.58100 D22 -1.61542 0.00009 0.00000 0.05006 0.04987 -1.56555 D23 -0.18548 -0.00001 0.00000 -0.01617 -0.01744 -0.20292 D24 -0.61060 0.00004 0.00000 -0.00182 -0.00155 -0.61215 D25 1.53035 0.00016 0.00000 0.01486 0.01719 1.54754 D26 -2.82043 -0.00033 0.00000 -0.03248 -0.03447 -2.85490 D27 1.91404 0.00008 0.00000 0.02815 0.02788 1.94191 D28 -1.35705 0.00009 0.00000 -0.02583 -0.02520 -1.38225 D29 -1.43515 0.00051 0.00000 -0.02854 -0.02733 -1.46247 D30 1.07691 0.00039 0.00000 0.03907 0.03834 1.11525 D31 2.16235 0.00031 0.00000 -0.03781 -0.03760 2.12476 D32 2.02463 0.00026 0.00000 0.05747 0.05796 2.08259 D33 -1.12099 0.00028 0.00000 0.05200 0.05203 -1.06896 D34 0.53148 0.00000 0.00000 0.03756 0.03701 0.56848 D35 0.15882 -0.00001 0.00000 0.05824 0.05892 0.21774 D36 -2.99555 0.00010 0.00000 0.06483 0.06503 -2.93051 D37 -2.75005 -0.00005 0.00000 -0.02278 -0.02331 -2.77336 D38 -3.12270 -0.00006 0.00000 -0.00210 -0.00140 -3.12410 D39 0.00611 0.00006 0.00000 0.00449 0.00472 0.01083 D40 0.39587 -0.00007 0.00000 -0.01688 -0.01689 0.37897 D41 0.02321 -0.00008 0.00000 0.00381 0.00502 0.02823 D42 -3.13116 0.00004 0.00000 0.01040 0.01113 -3.12002 D43 -0.42945 0.00024 0.00000 0.04393 0.04273 -0.38672 D44 0.33042 0.00021 0.00000 -0.03895 -0.03836 0.29206 D45 -2.79937 0.00010 0.00000 -0.04507 -0.04402 -2.84340 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.210108 0.001800 NO RMS Displacement 0.060811 0.001200 NO Predicted change in Energy=-1.421667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769448 1.266301 -0.164912 2 6 0 -0.866631 0.439928 -0.702076 3 6 0 -0.191696 -0.607392 0.044981 4 6 0 0.711667 -1.429768 -0.492980 5 1 0 -2.077432 1.203717 0.889394 6 1 0 -2.271365 2.050528 -0.745607 7 1 0 -0.592587 0.522413 -1.768638 8 1 0 -0.465714 -0.690905 1.111696 9 1 0 0.996113 -1.376768 -1.554699 10 1 0 1.215179 -2.206567 0.096421 11 6 0 1.877501 1.699929 2.186187 12 1 0 2.054725 2.660162 2.687706 13 1 0 0.904120 1.604515 1.684371 14 6 0 2.758610 0.710133 2.185642 15 1 0 2.568392 -0.238315 1.663459 16 1 0 3.729734 0.768145 2.694031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336606 0.000000 3 C 2.458471 1.452759 0.000000 4 C 3.678634 2.455710 1.334830 0.000000 5 H 1.100150 2.140605 2.747571 4.077411 0.000000 6 H 1.097333 2.137570 3.466207 4.590726 1.851466 7 H 2.123749 1.104290 2.174025 2.671964 3.119947 8 H 2.675838 2.174693 1.104510 2.123001 2.497328 9 H 4.070092 2.738095 2.135839 1.100439 4.698848 10 H 4.586622 3.460559 2.130565 1.097421 4.806260 11 C 4.360725 4.178507 3.766971 4.281601 4.191586 12 H 4.970369 4.995436 4.765219 5.352392 4.736020 13 H 3.268363 3.191700 2.963265 3.739621 3.111636 14 C 5.132030 4.642661 3.875901 3.993015 5.031023 15 H 4.942030 4.225536 3.220835 3.084999 4.925680 16 H 6.217935 5.724320 4.928203 4.908828 6.096689 6 7 8 9 10 6 H 0.000000 7 H 2.489985 0.000000 8 H 3.771659 3.128029 0.000000 9 H 4.803895 2.485282 3.117212 0.000000 10 H 5.566674 3.767465 2.480608 1.860848 0.000000 11 C 5.092290 4.809212 3.515860 4.923122 4.479565 12 H 5.556469 5.606892 4.479517 5.951089 5.577154 13 H 4.023359 3.915909 2.733743 4.403190 4.140373 14 C 5.974071 5.186723 3.675939 4.631598 3.905658 15 H 5.870746 4.727556 3.116902 3.758281 2.856713 16 H 7.034828 6.217577 4.715336 5.488628 4.681824 11 12 13 14 15 11 C 0.000000 12 H 1.097715 0.000000 13 H 1.099270 1.856062 0.000000 14 C 1.325160 2.133105 2.119039 0.000000 15 H 2.123056 3.116747 2.483196 1.099278 0.000000 16 H 2.134689 2.526940 3.114968 1.097683 1.850339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989795 -1.522832 -0.110121 2 6 0 -1.770612 -0.280478 0.331504 3 6 0 -0.985420 0.703065 -0.394186 4 6 0 -0.765571 1.942415 0.050166 5 1 0 -1.596801 -1.888898 -1.070268 6 1 0 -2.588039 -2.251974 0.450768 7 1 0 -2.193644 0.057470 1.293944 8 1 0 -0.562460 0.365974 -1.357212 9 1 0 -1.182996 2.308889 1.000124 10 1 0 -0.159441 2.663412 -0.512953 11 6 0 2.336305 -1.008775 0.081016 12 1 0 2.953501 -1.901990 0.242922 13 1 0 1.261917 -1.198161 -0.053954 14 6 0 2.835793 0.217839 0.036512 15 1 0 2.198129 1.101089 -0.110682 16 1 0 3.905628 0.436783 0.147969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8778928 1.5691199 1.1671978 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.8319641160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.003530 0.003231 0.012202 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.741634056498E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703705 -0.002869157 0.000938847 2 6 -0.001610136 0.000632723 0.000968077 3 6 -0.001017862 0.001666125 0.000043353 4 6 -0.000672791 0.000595412 -0.001796062 5 1 0.000924584 0.000358214 -0.001131727 6 1 0.000693866 -0.000174318 -0.000411366 7 1 0.000187010 0.000255208 0.000095849 8 1 0.000201262 0.000254646 0.000004536 9 1 0.000491679 -0.000581867 0.001853056 10 1 0.000116952 -0.000014680 -0.000560498 11 6 -0.000955298 -0.000251721 0.000804861 12 1 -0.000285297 -0.000125008 0.000000178 13 1 -0.000410758 0.001402950 -0.000641696 14 6 0.001330249 -0.000998743 -0.000375717 15 1 0.000165516 -0.000558459 0.000452649 16 1 0.000137320 0.000408674 -0.000244340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869157 RMS 0.000876249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003019504 RMS 0.000479364 Search for a saddle point. Step number 73 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00750 -0.00017 0.00065 0.01016 0.01316 Eigenvalues --- 0.01512 0.01656 0.01803 0.01836 0.02019 Eigenvalues --- 0.02135 0.02464 0.02808 0.02891 0.03044 Eigenvalues --- 0.03760 0.03906 0.04435 0.05265 0.05488 Eigenvalues --- 0.05881 0.06368 0.06759 0.07811 0.09020 Eigenvalues --- 0.10622 0.12103 0.12311 0.18272 0.24487 Eigenvalues --- 0.26317 0.29149 0.34891 0.35415 0.36301 Eigenvalues --- 0.36628 0.36695 0.36807 0.46012 0.71404 Eigenvalues --- 0.75201 0.83283 Eigenvectors required to have negative eigenvalues: R13 R12 R11 D6 A5 1 -0.41071 -0.35289 -0.34818 -0.23374 0.21523 D5 A18 D17 D8 R14 1 -0.20861 0.17482 0.17266 -0.16649 -0.16570 RFO step: Lambda0=1.627740773D-05 Lambda=-3.06083267D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.03610285 RMS(Int)= 0.01301493 Iteration 2 RMS(Cart)= 0.01777840 RMS(Int)= 0.00121455 Iteration 3 RMS(Cart)= 0.00044742 RMS(Int)= 0.00072274 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00072273 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52582 -0.00302 0.00000 -0.00151 -0.00149 2.52433 R2 2.07898 -0.00120 0.00000 -0.00887 -0.00900 2.06998 R3 2.07366 -0.00022 0.00000 0.00018 0.00018 2.07384 R4 6.17631 -0.00017 0.00000 0.13701 0.13685 6.31316 R5 2.74532 -0.00146 0.00000 -0.00040 -0.00010 2.74522 R6 2.08681 -0.00003 0.00000 0.00004 0.00004 2.08685 R7 2.52246 0.00068 0.00000 0.00038 0.00039 2.52286 R8 2.08722 -0.00006 0.00000 -0.00011 -0.00011 2.08711 R9 2.07953 -0.00129 0.00000 -0.00341 -0.00299 2.07654 R10 2.07383 -0.00024 0.00000 -0.00005 -0.00005 2.07377 R11 5.82980 0.00045 0.00000 0.10033 0.10160 5.93140 R12 7.92095 -0.00005 0.00000 0.04995 0.04846 7.96941 R13 5.88014 -0.00024 0.00000 0.07232 0.07358 5.95372 R14 8.75245 -0.00040 0.00000 0.15273 0.15191 8.90436 R15 2.07438 -0.00016 0.00000 0.00000 0.00000 2.07438 R16 2.07732 0.00014 0.00000 0.00107 0.00212 2.07944 R17 2.50419 0.00133 0.00000 0.00009 -0.00008 2.50411 R18 2.07733 0.00046 0.00000 0.00139 0.00232 2.07965 R19 2.07432 0.00003 0.00000 0.00032 0.00032 2.07464 A1 2.14012 0.00029 0.00000 0.00321 0.00247 2.14259 A2 2.13901 -0.00066 0.00000 -0.00744 -0.00694 2.13207 A3 1.30657 0.00015 0.00000 -0.01098 -0.01178 1.29480 A4 2.00396 0.00038 0.00000 0.00432 0.00454 2.00850 A5 2.21383 -0.00014 0.00000 0.04291 0.04360 2.25743 A6 2.15659 -0.00028 0.00000 -0.00387 -0.00422 2.15237 A7 2.10551 0.00007 0.00000 0.00178 0.00196 2.10747 A8 2.02108 0.00021 0.00000 0.00208 0.00226 2.02334 A9 2.15474 -0.00033 0.00000 -0.00463 -0.00464 2.15011 A10 2.02182 0.00010 0.00000 0.00244 0.00244 2.02426 A11 2.10661 0.00023 0.00000 0.00220 0.00221 2.10882 A12 2.13424 0.00012 0.00000 -0.00011 -0.00139 2.13285 A13 2.12957 0.00032 0.00000 0.00253 0.00232 2.13189 A14 1.45822 0.00033 0.00000 0.01392 0.01360 1.47182 A15 2.01937 -0.00044 0.00000 -0.00240 -0.00092 2.01844 A16 2.09467 -0.00009 0.00000 0.05697 0.05677 2.15144 A17 1.18296 -0.00010 0.00000 -0.07112 -0.07017 1.11279 A18 1.59641 0.00018 0.00000 0.05435 0.05356 1.64997 A19 0.85119 0.00018 0.00000 -0.04871 -0.04872 0.80247 A20 1.97930 -0.00008 0.00000 -0.02495 -0.02664 1.95266 A21 2.13983 -0.00014 0.00000 0.01793 0.01835 2.15818 A22 2.01247 -0.00012 0.00000 0.00616 0.00835 2.02081 A23 2.14864 0.00025 0.00000 -0.00110 -0.00068 2.14796 A24 2.12204 -0.00013 0.00000 -0.00502 -0.00764 2.11439 A25 3.01197 0.00002 0.00000 0.08175 0.08181 3.09378 A26 1.65475 -0.00052 0.00000 -0.04139 -0.04169 1.61306 A27 0.57679 0.00009 0.00000 0.02086 0.02135 0.59814 A28 2.39573 0.00032 0.00000 0.04774 0.04779 2.44352 A29 2.12890 -0.00039 0.00000 -0.00064 -0.00145 2.12745 A30 2.15146 0.00019 0.00000 0.00012 0.00064 2.15211 A31 2.00280 0.00019 0.00000 0.00052 0.00080 2.00360 A32 2.44871 -0.00027 0.00000 -0.03635 -0.03649 2.41221 D1 -0.01297 0.00015 0.00000 0.00068 0.00024 -0.01274 D2 3.12555 0.00017 0.00000 0.00052 0.00055 3.12610 D3 -3.13881 -0.00010 0.00000 -0.00634 -0.00701 3.13736 D4 -0.00028 -0.00008 0.00000 -0.00651 -0.00670 -0.00698 D5 0.97405 0.00005 0.00000 -0.05019 -0.05124 0.92281 D6 -2.17061 0.00007 0.00000 -0.05036 -0.05093 -2.22154 D7 1.00188 -0.00003 0.00000 -0.04092 -0.04150 0.96038 D8 -2.15435 0.00019 0.00000 -0.03450 -0.03482 -2.18917 D9 0.61371 -0.00033 0.00000 -0.07002 -0.06996 0.54376 D10 -1.47363 0.00040 0.00000 -0.05782 -0.05765 -1.53128 D11 -3.13911 -0.00030 0.00000 0.01327 0.01350 -3.12560 D12 -0.00232 -0.00008 0.00000 0.01501 0.01491 0.01259 D13 0.00542 -0.00032 0.00000 0.01343 0.01321 0.01862 D14 -3.14099 -0.00010 0.00000 0.01517 0.01462 -3.12637 D15 -0.01672 0.00027 0.00000 0.00383 0.00325 -0.01347 D16 3.13014 0.00039 0.00000 0.00050 0.00012 3.13027 D17 2.10568 0.00041 0.00000 0.08210 0.08140 2.18707 D18 3.12990 0.00004 0.00000 0.00200 0.00178 3.13168 D19 -0.00642 0.00016 0.00000 -0.00132 -0.00135 -0.00777 D20 -1.03088 0.00018 0.00000 0.08028 0.07992 -0.95096 D21 1.58100 0.00039 0.00000 0.04873 0.04870 1.62970 D22 -1.56555 0.00027 0.00000 0.05187 0.05165 -1.51391 D23 -0.20292 -0.00009 0.00000 -0.01447 -0.01525 -0.21817 D24 -0.61215 -0.00014 0.00000 0.00510 0.00522 -0.60693 D25 1.54754 0.00019 0.00000 0.02782 0.02938 1.57692 D26 -2.85490 -0.00036 0.00000 -0.02275 -0.02402 -2.87892 D27 1.94191 0.00001 0.00000 0.04011 0.03961 1.98152 D28 -1.38225 0.00025 0.00000 -0.00799 -0.00744 -1.38969 D29 -1.46247 0.00034 0.00000 -0.01953 -0.01849 -1.48096 D30 1.11525 0.00042 0.00000 0.04470 0.04428 1.15953 D31 2.12476 0.00039 0.00000 -0.02614 -0.02590 2.09886 D32 2.08259 0.00015 0.00000 0.06299 0.06363 2.14621 D33 -1.06896 0.00020 0.00000 0.06756 0.06740 -1.00156 D34 0.56848 -0.00031 0.00000 0.02535 0.02464 0.59312 D35 0.21774 -0.00022 0.00000 0.05092 0.05112 0.26886 D36 -2.93051 -0.00027 0.00000 0.04978 0.04961 -2.88090 D37 -2.77336 -0.00008 0.00000 -0.02958 -0.02990 -2.80326 D38 -3.12410 0.00000 0.00000 -0.00400 -0.00342 -3.12752 D39 0.01083 -0.00004 0.00000 -0.00515 -0.00493 0.00590 D40 0.37897 -0.00013 0.00000 -0.03455 -0.03400 0.34497 D41 0.02823 -0.00005 0.00000 -0.00898 -0.00753 0.02071 D42 -3.12002 -0.00009 0.00000 -0.01012 -0.00903 -3.12906 D43 -0.38672 0.00027 0.00000 0.03397 0.03314 -0.35358 D44 0.29206 0.00001 0.00000 -0.04548 -0.04484 0.24722 D45 -2.84340 0.00005 0.00000 -0.04442 -0.04346 -2.88685 Item Value Threshold Converged? Maximum Force 0.003020 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.192602 0.001800 NO RMS Displacement 0.054243 0.001200 NO Predicted change in Energy=-1.125314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809544 1.256743 -0.185176 2 6 0 -0.917615 0.423644 -0.728139 3 6 0 -0.190982 -0.575816 0.035695 4 6 0 0.712866 -1.395285 -0.506390 5 1 0 -2.066820 1.237914 0.879402 6 1 0 -2.345027 2.007671 -0.779918 7 1 0 -0.694029 0.462072 -1.808898 8 1 0 -0.424889 -0.625058 1.113972 9 1 0 0.956380 -1.372073 -1.577676 10 1 0 1.259616 -2.137443 0.089038 11 6 0 1.915553 1.685525 2.192933 12 1 0 2.073876 2.646847 2.698668 13 1 0 0.971481 1.587333 1.636207 14 6 0 2.788808 0.690072 2.242346 15 1 0 2.616245 -0.261402 1.716959 16 1 0 3.735249 0.745311 2.795951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335816 0.000000 3 C 2.454955 1.452707 0.000000 4 C 3.674097 2.452782 1.335038 0.000000 5 H 1.095386 2.137264 2.742303 4.071954 0.000000 6 H 1.097430 2.132916 3.461148 4.583191 1.850208 7 H 2.124230 1.104313 2.175498 2.669391 3.116640 8 H 2.673243 2.176219 1.104453 2.124455 2.494319 9 H 4.062028 2.730964 2.133877 1.098859 4.689243 10 H 4.584260 3.459376 2.132079 1.097392 4.804466 11 C 4.440226 4.260498 3.768929 4.268980 4.217229 12 H 5.032882 5.063068 4.754636 5.335127 4.737107 13 H 3.340782 3.242374 2.931240 3.681523 3.150575 14 C 5.230566 4.757345 3.918026 4.026636 5.072955 15 H 5.050791 4.351546 3.287252 3.138762 4.988041 16 H 6.316123 5.845667 4.977919 4.962097 6.130239 6 7 8 9 10 6 H 0.000000 7 H 2.484647 0.000000 8 H 3.768954 3.130088 0.000000 9 H 4.791490 2.478184 3.116232 0.000000 10 H 5.561521 3.765152 2.485026 1.858946 0.000000 11 C 5.205205 4.931673 3.461303 4.948374 4.412677 12 H 5.660019 5.722996 4.411400 5.973912 5.510229 13 H 4.124751 3.988594 2.667817 4.368907 4.043601 14 C 6.101345 5.347402 3.651115 4.711985 3.869109 15 H 5.999776 4.890091 3.121592 3.852708 2.830212 16 H 7.165902 6.395573 4.691877 5.597682 4.665449 11 12 13 14 15 11 C 0.000000 12 H 1.097713 0.000000 13 H 1.100390 1.861899 0.000000 14 C 1.325120 2.132680 2.115457 0.000000 15 H 2.123216 3.117022 2.475801 1.100505 0.000000 16 H 2.135164 2.526948 3.113265 1.097853 1.851989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054526 -1.495314 -0.116460 2 6 0 -1.832795 -0.248960 0.309967 3 6 0 -0.970074 0.690685 -0.385116 4 6 0 -0.736306 1.929975 0.052877 5 1 0 -1.607978 -1.896587 -1.032672 6 1 0 -2.707321 -2.190876 0.426132 7 1 0 -2.312061 0.126180 1.231423 8 1 0 -0.502118 0.321312 -1.314846 9 1 0 -1.196881 2.323725 0.969569 10 1 0 -0.072903 2.622450 -0.480644 11 6 0 2.353659 -1.014963 0.113274 12 1 0 2.944499 -1.925563 0.276640 13 1 0 1.266238 -1.159154 0.026193 14 6 0 2.895099 0.190615 0.016497 15 1 0 2.282877 1.092562 -0.134461 16 1 0 3.975313 0.373721 0.086429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9717241 1.5153919 1.1418728 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5703100791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003240 0.002182 0.006574 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.741083238311E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000927249 -0.001322973 -0.002150341 2 6 -0.000931019 -0.000130855 0.001300338 3 6 -0.000531749 0.000903504 -0.000613149 4 6 -0.000767154 0.000481461 -0.000594609 5 1 -0.000038472 0.000285999 0.001757872 6 1 0.000088207 -0.000020070 -0.000166357 7 1 0.000233262 0.000248492 0.000229747 8 1 0.000251761 0.000299311 -0.000123577 9 1 0.000788108 -0.000592022 0.000730473 10 1 -0.000004670 -0.000001327 -0.000383190 11 6 -0.001258141 -0.000744395 -0.000000078 12 1 -0.000686824 -0.000170202 -0.000301884 13 1 -0.000121761 0.002108071 0.000169956 14 6 0.001671210 -0.001754355 -0.000555637 15 1 0.000466584 0.000167810 0.000875965 16 1 -0.000086592 0.000241552 -0.000175531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150341 RMS 0.000818561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808246 RMS 0.000370213 Search for a saddle point. Step number 74 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00742 -0.00019 0.00068 0.00989 0.01326 Eigenvalues --- 0.01496 0.01636 0.01797 0.01833 0.02010 Eigenvalues --- 0.02142 0.02446 0.02768 0.02871 0.03015 Eigenvalues --- 0.03688 0.03884 0.04414 0.05202 0.05400 Eigenvalues --- 0.05828 0.06303 0.06712 0.07794 0.09059 Eigenvalues --- 0.10525 0.12103 0.12307 0.18295 0.24537 Eigenvalues --- 0.25982 0.29375 0.34892 0.35412 0.36305 Eigenvalues --- 0.36618 0.36686 0.36820 0.45986 0.71469 Eigenvalues --- 0.75256 0.83235 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 A5 1 0.41734 0.36286 0.34984 0.22162 -0.20219 D5 R14 A18 D17 D8 1 0.19629 0.18297 -0.16800 -0.16465 0.16232 RFO step: Lambda0=5.785742241D-07 Lambda=-3.89393272D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.01586176 RMS(Int)= 0.02768898 Iteration 2 RMS(Cart)= 0.01627777 RMS(Int)= 0.01575206 Iteration 3 RMS(Cart)= 0.01763801 RMS(Int)= 0.00423826 Iteration 4 RMS(Cart)= 0.00381505 RMS(Int)= 0.00091593 Iteration 5 RMS(Cart)= 0.00092369 RMS(Int)= 0.00058375 Iteration 6 RMS(Cart)= 0.00001753 RMS(Int)= 0.00058297 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52433 -0.00123 0.00000 -0.00098 -0.00092 2.52340 R2 2.06998 0.00162 0.00000 0.01045 0.01037 2.08035 R3 2.07384 0.00003 0.00000 -0.00037 -0.00037 2.07347 R4 6.31316 -0.00003 0.00000 0.15596 0.15544 6.46860 R5 2.74522 -0.00079 0.00000 -0.00095 -0.00056 2.74466 R6 2.08685 -0.00017 0.00000 -0.00016 -0.00016 2.08669 R7 2.52286 0.00057 0.00000 0.00060 0.00067 2.52353 R8 2.08711 -0.00019 0.00000 0.00009 0.00009 2.08720 R9 2.07654 -0.00033 0.00000 0.00230 0.00264 2.07918 R10 2.07377 -0.00021 0.00000 -0.00002 -0.00002 2.07375 R11 5.93140 0.00053 0.00000 0.11151 0.11287 6.04427 R12 7.96941 -0.00031 0.00000 0.03429 0.03387 8.00327 R13 5.95372 -0.00009 0.00000 0.05185 0.05228 6.00601 R14 8.90436 -0.00033 0.00000 0.13888 0.13809 9.04245 R15 2.07438 -0.00039 0.00000 -0.00005 -0.00005 2.07433 R16 2.07944 -0.00029 0.00000 -0.00308 -0.00319 2.07624 R17 2.50411 0.00181 0.00000 0.00129 0.00104 2.50515 R18 2.07965 -0.00034 0.00000 -0.00131 -0.00036 2.07929 R19 2.07464 -0.00015 0.00000 -0.00048 -0.00048 2.07416 A1 2.14259 -0.00005 0.00000 -0.00690 -0.00787 2.13472 A2 2.13207 -0.00006 0.00000 0.00718 0.00715 2.13923 A3 1.29480 -0.00009 0.00000 -0.00482 -0.00540 1.28939 A4 2.00850 0.00011 0.00000 -0.00031 0.00069 2.00918 A5 2.25743 0.00002 0.00000 0.05964 0.05943 2.31687 A6 2.15237 0.00047 0.00000 0.00217 0.00177 2.15414 A7 2.10747 -0.00025 0.00000 -0.00079 -0.00059 2.10688 A8 2.02334 -0.00023 0.00000 -0.00138 -0.00118 2.02216 A9 2.15011 0.00029 0.00000 0.00591 0.00595 2.15606 A10 2.02426 -0.00022 0.00000 -0.00286 -0.00288 2.02138 A11 2.10882 -0.00007 0.00000 -0.00306 -0.00308 2.10574 A12 2.13285 0.00002 0.00000 0.00069 -0.00085 2.13200 A13 2.13189 0.00025 0.00000 -0.00202 -0.00213 2.12976 A14 1.47182 0.00024 0.00000 0.02171 0.02146 1.49328 A15 2.01844 -0.00027 0.00000 0.00133 0.00298 2.02143 A16 2.15144 -0.00006 0.00000 0.05140 0.05097 2.20241 A17 1.11279 -0.00004 0.00000 -0.07608 -0.07529 1.03750 A18 1.64997 -0.00030 0.00000 0.06089 0.06043 1.71040 A19 0.80247 0.00005 0.00000 -0.04609 -0.04606 0.75640 A20 1.95266 -0.00051 0.00000 -0.03394 -0.03454 1.91812 A21 2.15818 0.00025 0.00000 0.02368 0.02365 2.18183 A22 2.02081 -0.00060 0.00000 -0.01213 -0.01128 2.00953 A23 2.14796 0.00028 0.00000 0.00391 0.00428 2.15224 A24 2.11439 0.00031 0.00000 0.00818 0.00692 2.12131 A25 3.09378 -0.00044 0.00000 0.04106 0.04125 3.13503 A26 1.61306 -0.00031 0.00000 -0.03770 -0.03774 1.57533 A27 0.59814 0.00019 0.00000 0.03118 0.03151 0.62965 A28 2.44352 0.00014 0.00000 0.04778 0.04782 2.49134 A29 2.12745 -0.00020 0.00000 0.00680 0.00652 2.13398 A30 2.15211 0.00017 0.00000 -0.00335 -0.00316 2.14895 A31 2.00360 0.00003 0.00000 -0.00339 -0.00334 2.00026 A32 2.41221 -0.00027 0.00000 -0.05010 -0.04978 2.36244 D1 -0.01274 0.00004 0.00000 0.00269 0.00220 -0.01054 D2 3.12610 0.00014 0.00000 0.00164 0.00132 3.12742 D3 3.13736 -0.00008 0.00000 0.00565 0.00525 -3.14058 D4 -0.00698 0.00001 0.00000 0.00460 0.00437 -0.00261 D5 0.92281 -0.00004 0.00000 -0.06323 -0.06351 0.85930 D6 -2.22154 0.00005 0.00000 -0.06428 -0.06439 -2.28593 D7 0.96038 -0.00015 0.00000 -0.04604 -0.04671 0.91366 D8 -2.18917 -0.00003 0.00000 -0.04877 -0.04952 -2.23869 D9 0.54376 0.00002 0.00000 -0.05063 -0.05006 0.49370 D10 -1.53128 0.00017 0.00000 -0.06389 -0.06464 -1.59592 D11 -3.12560 -0.00020 0.00000 0.01917 0.01899 -3.10661 D12 0.01259 -0.00011 0.00000 0.01815 0.01796 0.03055 D13 0.01862 -0.00029 0.00000 0.02017 0.01983 0.03845 D14 -3.12637 -0.00020 0.00000 0.01915 0.01880 -3.10757 D15 -0.01347 0.00015 0.00000 0.00412 0.00376 -0.00971 D16 3.13027 0.00025 0.00000 0.00239 0.00251 3.13278 D17 2.18707 0.00025 0.00000 0.08285 0.08252 2.26959 D18 3.13168 0.00005 0.00000 0.00518 0.00484 3.13652 D19 -0.00777 0.00015 0.00000 0.00345 0.00359 -0.00418 D20 -0.95096 0.00015 0.00000 0.08392 0.08360 -0.86736 D21 1.62970 0.00028 0.00000 0.05694 0.05761 1.68731 D22 -1.51391 0.00019 0.00000 0.05856 0.05879 -1.45512 D23 -0.21817 -0.00003 0.00000 -0.01865 -0.01923 -0.23740 D24 -0.60693 0.00002 0.00000 0.00469 0.00444 -0.60249 D25 1.57692 0.00019 0.00000 0.03893 0.04063 1.61755 D26 -2.87892 -0.00015 0.00000 -0.01853 -0.01990 -2.89881 D27 1.98152 0.00008 0.00000 0.03152 0.03187 2.01339 D28 -1.38969 0.00019 0.00000 0.00180 0.00277 -1.38692 D29 -1.48096 0.00052 0.00000 0.00242 0.00326 -1.47770 D30 1.15953 0.00034 0.00000 0.05523 0.05430 1.21383 D31 2.09886 0.00054 0.00000 -0.00432 -0.00421 2.09465 D32 2.14621 0.00018 0.00000 0.05203 0.05209 2.19831 D33 -1.00156 0.00014 0.00000 0.04424 0.04402 -0.95753 D34 0.59312 0.00008 0.00000 0.01823 0.01785 0.61097 D35 0.26886 -0.00009 0.00000 0.03384 0.03432 0.30318 D36 -2.88090 0.00008 0.00000 0.04362 0.04365 -2.83725 D37 -2.80326 0.00009 0.00000 -0.01909 -0.01936 -2.82262 D38 -3.12752 -0.00007 0.00000 -0.00348 -0.00289 -3.13041 D39 0.00590 0.00010 0.00000 0.00629 0.00644 0.01234 D40 0.34497 0.00014 0.00000 -0.01067 -0.01057 0.33440 D41 0.02071 -0.00002 0.00000 0.00494 0.00590 0.02661 D42 -3.12906 0.00015 0.00000 0.01472 0.01524 -3.11382 D43 -0.35358 0.00013 0.00000 0.03477 0.03334 -0.32025 D44 0.24722 0.00028 0.00000 -0.02732 -0.02708 0.22014 D45 -2.88685 0.00013 0.00000 -0.03631 -0.03567 -2.92252 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.198146 0.001800 NO RMS Displacement 0.054516 0.001200 NO Predicted change in Energy=-1.403823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848882 1.254061 -0.212756 2 6 0 -0.969608 0.408676 -0.756174 3 6 0 -0.189779 -0.541331 0.017685 4 6 0 0.717928 -1.360913 -0.518625 5 1 0 -2.049224 1.279495 0.869437 6 1 0 -2.431513 1.965680 -0.811135 7 1 0 -0.798883 0.396589 -1.847059 8 1 0 -0.385388 -0.551827 1.104675 9 1 0 0.929176 -1.374520 -1.598324 10 1 0 1.299462 -2.064013 0.091060 11 6 0 1.952829 1.663675 2.200777 12 1 0 2.088819 2.631037 2.701413 13 1 0 1.026156 1.565573 1.618717 14 6 0 2.822668 0.667532 2.292884 15 1 0 2.674019 -0.291901 1.775117 16 1 0 3.743389 0.728242 2.887282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335328 0.000000 3 C 2.455435 1.452413 0.000000 4 C 3.676977 2.456757 1.335393 0.000000 5 H 1.100875 2.136939 2.738325 4.068858 0.000000 6 H 1.097232 2.136457 3.463729 4.590291 1.855079 7 H 2.123370 1.104229 2.174389 2.674746 3.118048 8 H 2.671829 2.174083 1.104501 2.122977 2.485443 9 H 4.067781 2.737588 2.134889 1.100256 4.690897 10 H 4.584102 3.461311 2.131146 1.097381 4.795687 11 C 4.521718 4.342721 3.770771 4.250677 4.235149 12 H 5.088608 5.123258 4.739022 5.308828 4.722944 13 H 3.423037 3.310830 2.912190 3.636971 3.178242 14 C 5.333444 4.872896 3.963927 4.055749 5.112341 15 H 5.176705 4.491577 3.369291 3.198488 5.059502 16 H 6.415623 5.965672 5.031522 5.011804 6.158729 6 7 8 9 10 6 H 0.000000 7 H 2.490114 0.000000 8 H 3.767599 3.127811 0.000000 9 H 4.803211 2.486943 3.116265 0.000000 10 H 5.565300 3.770135 2.480492 1.861862 0.000000 11 C 5.327784 5.055927 3.402521 4.971083 4.332834 12 H 5.763167 5.832682 4.336116 5.989741 5.429597 13 H 4.244967 4.087651 2.596167 4.359232 3.947445 14 C 6.239114 5.507101 3.631846 4.785059 3.824856 15 H 6.152384 5.065098 3.142773 3.949259 2.804609 16 H 7.303353 6.569338 4.675796 5.697549 4.646323 11 12 13 14 15 11 C 0.000000 12 H 1.097689 0.000000 13 H 1.098700 1.853833 0.000000 14 C 1.325671 2.135599 2.118592 0.000000 15 H 2.127341 3.121547 2.487996 1.100315 0.000000 16 H 2.133642 2.528395 3.113476 1.097598 1.849637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121857 -1.469130 -0.115722 2 6 0 -1.895388 -0.216202 0.286752 3 6 0 -0.958568 0.678201 -0.370451 4 6 0 -0.701777 1.918354 0.053051 5 1 0 -1.613957 -1.907724 -0.988418 6 1 0 -2.833830 -2.132689 0.390937 7 1 0 -2.429642 0.201543 1.158178 8 1 0 -0.449431 0.270916 -1.261978 9 1 0 -1.197900 2.350462 0.934928 10 1 0 0.017511 2.570647 -0.458207 11 6 0 2.370072 -1.018389 0.139893 12 1 0 2.925884 -1.948948 0.313252 13 1 0 1.279225 -1.131687 0.073886 14 6 0 2.954253 0.163426 0.000432 15 1 0 2.379327 1.087316 -0.162594 16 1 0 4.042402 0.302598 0.036289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0675181 1.4634865 1.1159847 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2661751010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003692 0.001917 0.006716 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740359645569E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029404 -0.001606218 0.002215814 2 6 -0.000355045 -0.000387736 0.000048158 3 6 -0.000213557 0.000691542 -0.000079595 4 6 -0.001427691 0.001268615 -0.001572687 5 1 0.000357997 0.000634850 -0.001707745 6 1 0.000470875 -0.000182265 -0.000191034 7 1 0.000268270 0.000260351 0.000034968 8 1 0.000169218 0.000202080 0.000074343 9 1 0.000643511 -0.000721376 0.001731761 10 1 0.000106199 -0.000011671 -0.000594290 11 6 -0.000784635 -0.001236112 0.000721127 12 1 0.000145295 -0.000241023 -0.000032050 13 1 -0.000666480 0.001325736 -0.001044534 14 6 0.000845629 -0.000950809 0.000114933 15 1 0.000036345 0.000518152 0.000632976 16 1 0.000433473 0.000435885 -0.000352143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215814 RMS 0.000810286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565851 RMS 0.000344759 Search for a saddle point. Step number 75 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00724 -0.00052 0.00076 0.00976 0.01350 Eigenvalues --- 0.01481 0.01629 0.01791 0.01837 0.02007 Eigenvalues --- 0.02164 0.02427 0.02738 0.02845 0.03006 Eigenvalues --- 0.03619 0.03883 0.04382 0.05171 0.05334 Eigenvalues --- 0.05807 0.06236 0.06695 0.07772 0.09122 Eigenvalues --- 0.10425 0.12104 0.12304 0.18312 0.24645 Eigenvalues --- 0.25679 0.29511 0.34893 0.35408 0.36308 Eigenvalues --- 0.36609 0.36680 0.36827 0.45955 0.71541 Eigenvalues --- 0.75318 0.83200 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 A5 1 0.40905 0.35358 0.33995 0.22386 -0.20069 D5 D17 A18 D8 R14 1 0.19788 -0.17722 -0.17252 0.16898 0.16780 RFO step: Lambda0=4.614484392D-06 Lambda=-6.64672398D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.00558174 RMS(Int)= 0.62476481 Iteration 2 RMS(Cart)= 0.04509277 RMS(Int)= 0.61537302 Iteration 3 RMS(Cart)= 0.00133095 RMS(Int)= 0.57454398 Iteration 4 RMS(Cart)= 0.00074409 RMS(Int)= 0.53374163 Iteration 5 RMS(Cart)= 0.00073224 RMS(Int)= 0.49314347 Iteration 6 RMS(Cart)= 0.00080716 RMS(Int)= 0.45351630 Iteration 7 RMS(Cart)= 0.00088077 RMS(Int)= 0.41751108 Iteration 8 RMS(Cart)= 0.00071632 RMS(Int)= 0.39436994 Iteration 9 RMS(Cart)= 0.00025874 RMS(Int)= 0.38824019 Iteration 10 RMS(Cart)= 0.00017650 RMS(Int)= 0.38424146 Iteration 11 RMS(Cart)= 0.00015629 RMS(Int)= 0.38073454 Iteration 12 RMS(Cart)= 0.00014791 RMS(Int)= 0.37742108 Iteration 13 RMS(Cart)= 0.00014381 RMS(Int)= 0.37419208 Iteration 14 RMS(Cart)= 0.00014182 RMS(Int)= 0.37098803 Iteration 15 RMS(Cart)= 0.00014112 RMS(Int)= 0.36776260 Iteration 16 RMS(Cart)= 0.00014134 RMS(Int)= 0.36446384 Iteration 17 RMS(Cart)= 0.00014251 RMS(Int)= 0.36100983 Iteration 18 RMS(Cart)= 0.00014457 RMS(Int)= 0.35722229 Iteration 19 RMS(Cart)= 0.00014813 RMS(Int)= 0.35248469 Iteration 20 RMS(Cart)= 0.00015536 RMS(Int)= 0.33547784 Iteration 21 RMS(Cart)= 0.00010369 RMS(Int)= 0.30595741 Iteration 22 RMS(Cart)= 0.00039685 RMS(Int)= 0.33564230 Iteration 23 RMS(Cart)= 0.00022920 RMS(Int)= 0.32603707 Iteration 24 RMS(Cart)= 0.00025281 RMS(Int)= 0.31454654 Iteration 25 RMS(Cart)= 0.00038900 RMS(Int)= 0.32637576 Iteration 26 RMS(Cart)= 0.00026060 RMS(Int)= 0.30293951 Iteration 27 RMS(Cart)= 0.00039800 RMS(Int)= 0.33880126 Iteration 28 RMS(Cart)= 0.00021975 RMS(Int)= 0.33172485 Iteration 29 RMS(Cart)= 0.00023330 RMS(Int)= 0.30700015 Iteration 30 RMS(Cart)= 0.00039575 RMS(Int)= 0.33444003 Iteration 31 RMS(Cart)= 0.00023320 RMS(Int)= 0.32036097 Iteration 32 RMS(Cart)= 0.00027548 RMS(Int)= 0.32093056 Iteration 33 RMS(Cart)= 0.00038202 RMS(Int)= 0.31917072 Iteration 34 RMS(Cart)= 0.00028755 RMS(Int)= 0.31965296 Iteration 35 RMS(Cart)= 0.00038097 RMS(Int)= 0.32157330 Iteration 36 RMS(Cart)= 0.00028371 RMS(Int)= 0.30330665 Iteration 37 RMS(Cart)= 0.00039654 RMS(Int)= 0.33846217 Iteration 38 RMS(Cart)= 0.00022264 RMS(Int)= 0.33148820 Iteration 39 RMS(Cart)= 0.00023547 RMS(Int)= 0.30704344 Iteration 40 RMS(Cart)= 0.00039500 RMS(Int)= 0.33441304 Iteration 41 RMS(Cart)= 0.00023442 RMS(Int)= 0.32072488 Iteration 42 RMS(Cart)= 0.00027491 RMS(Int)= 0.32053627 Iteration 43 RMS(Cart)= 0.00038193 RMS(Int)= 0.31962190 Iteration 44 RMS(Cart)= 0.00028669 RMS(Int)= 0.31903031 Iteration 45 RMS(Cart)= 0.00038113 RMS(Int)= 0.32223255 Iteration 46 RMS(Cart)= 0.00028206 RMS(Int)= 0.29816096 Iteration 47 RMS(Cart)= 0.00040127 RMS(Int)= 0.34363790 Iteration 48 RMS(Cart)= 0.00020415 RMS(Int)= 0.33778842 Iteration 49 RMS(Cart)= 0.00021312 RMS(Int)= 0.29529474 Iteration 50 RMS(Cart)= 0.00040404 RMS(Int)= 0.34643702 Iteration 51 RMS(Cart)= 0.00019256 RMS(Int)= 0.34070528 Iteration 52 RMS(Cart)= 0.00020161 RMS(Int)= 0.29083203 Iteration 53 RMS(Cart)= 0.00040911 RMS(Int)= 0.35093468 Iteration 54 RMS(Cart)= 0.00017678 RMS(Int)= 0.34588704 Iteration 55 RMS(Cart)= 0.00018376 RMS(Int)= 0.27084129 New curvilinear step failed, DQL= 6.28D+00 SP=-1.23D-02. ITry= 1 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00502357 RMS(Int)= 0.62449496 Iteration 2 RMS(Cart)= 0.04060582 RMS(Int)= 0.61704586 Iteration 3 RMS(Cart)= 0.00112866 RMS(Int)= 0.57622333 Iteration 4 RMS(Cart)= 0.00066395 RMS(Int)= 0.53541636 Iteration 5 RMS(Cart)= 0.00065113 RMS(Int)= 0.49480759 Iteration 6 RMS(Cart)= 0.00071743 RMS(Int)= 0.45517120 Iteration 7 RMS(Cart)= 0.00078212 RMS(Int)= 0.41918023 Iteration 8 RMS(Cart)= 0.00063572 RMS(Int)= 0.39612550 Iteration 9 RMS(Cart)= 0.00022975 RMS(Int)= 0.38999815 Iteration 10 RMS(Cart)= 0.00015682 RMS(Int)= 0.38600123 Iteration 11 RMS(Cart)= 0.00013892 RMS(Int)= 0.38249309 Iteration 12 RMS(Cart)= 0.00013150 RMS(Int)= 0.37917827 Iteration 13 RMS(Cart)= 0.00012787 RMS(Int)= 0.37594792 Iteration 14 RMS(Cart)= 0.00012610 RMS(Int)= 0.37274261 Iteration 15 RMS(Cart)= 0.00012548 RMS(Int)= 0.36951603 Iteration 16 RMS(Cart)= 0.00012568 RMS(Int)= 0.36621625 Iteration 17 RMS(Cart)= 0.00012671 RMS(Int)= 0.36276149 Iteration 18 RMS(Cart)= 0.00012854 RMS(Int)= 0.35897364 Iteration 19 RMS(Cart)= 0.00013169 RMS(Int)= 0.35423741 Iteration 20 RMS(Cart)= 0.00013811 RMS(Int)= 0.33732917 Iteration 21 RMS(Cart)= 0.00018657 RMS(Int)= 0.30404567 Iteration 22 RMS(Cart)= 0.00035849 RMS(Int)= 0.33665693 Iteration 23 RMS(Cart)= 0.00020035 RMS(Int)= 0.25383613 Iteration 24 RMS(Cart)= 0.00039505 RMS(Int)= 0.38792074 Iteration 25 RMS(Cart)= 0.00005385 RMS(Int)= 0.38470854 Iteration 26 RMS(Cart)= 0.00005849 RMS(Int)= 0.38141136 Iteration 27 RMS(Cart)= 0.00006339 RMS(Int)= 0.37789703 Iteration 28 RMS(Cart)= 0.00006898 RMS(Int)= 0.37383952 Iteration 29 RMS(Cart)= 0.00007610 RMS(Int)= 0.36735693 Iteration 30 RMS(Cart)= 0.00009046 RMS(Int)= 0.27098741 Iteration 31 RMS(Cart)= 0.00038393 RMS(Int)= 0.37064861 Iteration 32 RMS(Cart)= 0.00010041 RMS(Int)= 0.36689554 Iteration 33 RMS(Cart)= 0.00010497 RMS(Int)= 0.36220470 Iteration 34 RMS(Cart)= 0.00011232 RMS(Int)= 0.34538810 Iteration 35 RMS(Cart)= 0.00015273 RMS(Int)= 0.29599076 Iteration 36 RMS(Cart)= 0.00036440 RMS(Int)= 0.34505302 Iteration 37 RMS(Cart)= 0.00017529 RMS(Int)= 0.33388460 Iteration 38 RMS(Cart)= 0.00020263 RMS(Int)= 0.30696976 Iteration 39 RMS(Cart)= 0.00035396 RMS(Int)= 0.33386768 Iteration 40 RMS(Cart)= 0.00021282 RMS(Int)= 0.26005469 Iteration 41 RMS(Cart)= 0.00039097 RMS(Int)= 0.38169397 Iteration 42 RMS(Cart)= 0.00007201 RMS(Int)= 0.37837528 Iteration 43 RMS(Cart)= 0.00007616 RMS(Int)= 0.37483255 Iteration 44 RMS(Cart)= 0.00008119 RMS(Int)= 0.37073618 Iteration 45 RMS(Cart)= 0.00009384 RMS(Int)= 0.36354806 Iteration 46 RMS(Cart)= 0.00010349 RMS(Int)= 0.27553499 Iteration 47 RMS(Cart)= 0.00037996 RMS(Int)= 0.36604895 Iteration 48 RMS(Cart)= 0.00011444 RMS(Int)= 0.36200065 Iteration 49 RMS(Cart)= 0.00011922 RMS(Int)= 0.35602534 Iteration 50 RMS(Cart)= 0.00013027 RMS(Int)= 0.27937053 Iteration 51 RMS(Cart)= 0.00037633 RMS(Int)= 0.36226653 Iteration 52 RMS(Cart)= 0.00012700 RMS(Int)= 0.35805071 Iteration 53 RMS(Cart)= 0.00013174 RMS(Int)= 0.35102096 Iteration 54 RMS(Cart)= 0.00014584 RMS(Int)= 0.28779757 Iteration 55 RMS(Cart)= 0.00036980 RMS(Int)= 0.35369225 Iteration 56 RMS(Cart)= 0.00015212 RMS(Int)= 0.34839072 Iteration 57 RMS(Cart)= 0.00015943 RMS(Int)= 0.26011007 Iteration 58 RMS(Cart)= 0.00038974 RMS(Int)= 0.38163720 Iteration 59 RMS(Cart)= 0.00007284 RMS(Int)= 0.37831499 Iteration 60 RMS(Cart)= 0.00007701 RMS(Int)= 0.37476488 Iteration 61 RMS(Cart)= 0.00008192 RMS(Int)= 0.37064789 Iteration 62 RMS(Cart)= 0.00009230 RMS(Int)= 0.36352031 Iteration 63 RMS(Cart)= 0.00010414 RMS(Int)= 0.27559096 Iteration 64 RMS(Cart)= 0.00037959 RMS(Int)= 0.36599130 Iteration 65 RMS(Cart)= 0.00011514 RMS(Int)= 0.36193498 Iteration 66 RMS(Cart)= 0.00011989 RMS(Int)= 0.35591465 Iteration 67 RMS(Cart)= 0.00013103 RMS(Int)= 0.27978496 Iteration 68 RMS(Cart)= 0.00037575 RMS(Int)= 0.36184587 Iteration 69 RMS(Cart)= 0.00012865 RMS(Int)= 0.35759081 Iteration 70 RMS(Cart)= 0.00013343 RMS(Int)= 0.35024492 Iteration 71 RMS(Cart)= 0.00014850 RMS(Int)= 0.28900005 Iteration 72 RMS(Cart)= 0.00036869 RMS(Int)= 0.35245240 Iteration 73 RMS(Cart)= 0.00015602 RMS(Int)= 0.34686013 Iteration 74 RMS(Cart)= 0.00016417 RMS(Int)= 0.28195917 Iteration 75 RMS(Cart)= 0.00037277 RMS(Int)= 0.35971767 Iteration 76 RMS(Cart)= 0.00013613 RMS(Int)= 0.35538674 Iteration 77 RMS(Cart)= 0.00014077 RMS(Int)= 0.34739153 Iteration 78 RMS(Cart)= 0.00015781 RMS(Int)= 0.29242285 Iteration 79 RMS(Cart)= 0.00036591 RMS(Int)= 0.34894148 Iteration 80 RMS(Cart)= 0.00016661 RMS(Int)= 0.34234294 Iteration 81 RMS(Cart)= 0.00017782 RMS(Int)= 0.29533154 Iteration 82 RMS(Cart)= 0.00036257 RMS(Int)= 0.34614609 Iteration 83 RMS(Cart)= 0.00017723 RMS(Int)= 0.33955008 Iteration 84 RMS(Cart)= 0.00018804 RMS(Int)= 0.29805122 Iteration 85 RMS(Cart)= 0.00036002 RMS(Int)= 0.34340600 Iteration 86 RMS(Cart)= 0.00018624 RMS(Int)= 0.33600612 Iteration 87 RMS(Cart)= 0.00019957 RMS(Int)= 0.30309790 Iteration 88 RMS(Cart)= 0.00035573 RMS(Int)= 0.33819222 Iteration 89 RMS(Cart)= 0.00020233 RMS(Int)= 0.32597672 Iteration 90 RMS(Cart)= 0.00023281 RMS(Int)= 0.31500694 Iteration 91 RMS(Cart)= 0.00034531 RMS(Int)= 0.32541322 Iteration 92 RMS(Cart)= 0.00024253 RMS(Int)= 0.31063941 Iteration 93 RMS(Cart)= 0.00034719 RMS(Int)= 0.33077938 Iteration 94 RMS(Cart)= 0.00022978 RMS(Int)= 0.31378577 Iteration 95 RMS(Cart)= 0.00013710 RMS(Int)= 0.32744415 Iteration 96 RMS(Cart)= 0.00032848 RMS(Int)= 0.31380763 Iteration 97 RMS(Cart)= 0.00029060 RMS(Int)= 0.31749069 Iteration 98 RMS(Cart)= 0.00033911 RMS(Int)= 0.32402042 Iteration 99 RMS(Cart)= 0.00025526 RMS(Int)= 0.29591205 Iteration100 RMS(Cart)= 0.00017127 RMS(Int)= 0.34564614 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00446539 RMS(Int)= 0.62117954 Iteration 2 RMS(Cart)= 0.03610458 RMS(Int)= 0.61609080 Iteration 3 RMS(Cart)= 0.00094424 RMS(Int)= 0.57528305 Iteration 4 RMS(Cart)= 0.00058330 RMS(Int)= 0.53447128 Iteration 5 RMS(Cart)= 0.00057419 RMS(Int)= 0.49388424 Iteration 6 RMS(Cart)= 0.00063370 RMS(Int)= 0.45435813 Iteration 7 RMS(Cart)= 0.00068517 RMS(Int)= 0.41883215 Iteration 8 RMS(Cart)= 0.00053489 RMS(Int)= 0.39716576 Iteration 9 RMS(Cart)= 0.00019007 RMS(Int)= 0.39142819 Iteration 10 RMS(Cart)= 0.00013552 RMS(Int)= 0.38748926 Iteration 11 RMS(Cart)= 0.00012105 RMS(Int)= 0.38400106 Iteration 12 RMS(Cart)= 0.00011493 RMS(Int)= 0.38069433 Iteration 13 RMS(Cart)= 0.00011192 RMS(Int)= 0.37746652 Iteration 14 RMS(Cart)= 0.00011047 RMS(Int)= 0.37426011 Iteration 15 RMS(Cart)= 0.00010998 RMS(Int)= 0.37102902 Iteration 16 RMS(Cart)= 0.00011021 RMS(Int)= 0.36772016 Iteration 17 RMS(Cart)= 0.00011110 RMS(Int)= 0.36424788 Iteration 18 RMS(Cart)= 0.00011281 RMS(Int)= 0.36042065 Iteration 19 RMS(Cart)= 0.00011570 RMS(Int)= 0.35554250 Iteration 20 RMS(Cart)= 0.00012171 RMS(Int)= 0.32787307 Iteration 21 RMS(Cart)= 0.00009795 RMS(Int)= 0.31360258 Iteration 22 RMS(Cart)= 0.00030428 RMS(Int)= 0.32755061 Iteration 23 RMS(Cart)= 0.00021298 RMS(Int)= 0.13508909 New curvilinear step failed, DQL= 6.28D+00 SP=-1.68D-02. ITry= 3 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00390722 RMS(Int)= 0.10555580 New curvilinear step failed, DQL= 6.27D+00 SP=-8.44D-01. ITry= 4 IFail=1 DXMaxC= 1.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00334904 RMS(Int)= 0.02102890 Iteration 2 RMS(Cart)= 0.00010500 RMS(Int)= 0.02095538 Iteration 3 RMS(Cart)= 0.00010402 RMS(Int)= 0.02088249 Iteration 4 RMS(Cart)= 0.00010304 RMS(Int)= 0.02081020 Iteration 5 RMS(Cart)= 0.00010203 RMS(Int)= 0.02073845 Iteration 6 RMS(Cart)= 0.00010092 RMS(Int)= 0.02066686 Iteration 7 RMS(Cart)= 0.00009944 RMS(Int)= 0.63982943 Iteration 8 RMS(Cart)= 0.03462479 RMS(Int)= 0.62820126 Iteration 9 RMS(Cart)= 0.00047688 RMS(Int)= 0.62759898 Iteration 10 RMS(Cart)= 0.00046669 RMS(Int)= 0.62700218 Iteration 11 RMS(Cart)= 0.00045672 RMS(Int)= 0.62641062 Iteration 12 RMS(Cart)= 0.00044706 RMS(Int)= 0.62582401 Iteration 13 RMS(Cart)= 0.00043770 RMS(Int)= 0.62524204 Iteration 14 RMS(Cart)= 0.00042848 RMS(Int)= 0.62466443 Iteration 15 RMS(Cart)= 0.00041956 RMS(Int)= 0.62409085 Iteration 16 RMS(Cart)= 0.00041092 RMS(Int)= 0.62352091 Iteration 17 RMS(Cart)= 0.00040242 RMS(Int)= 0.62295423 Iteration 18 RMS(Cart)= 0.00039419 RMS(Int)= 0.62239035 Iteration 19 RMS(Cart)= 0.00038616 RMS(Int)= 0.62182869 Iteration 20 RMS(Cart)= 0.00037834 RMS(Int)= 0.62126860 Iteration 21 RMS(Cart)= 0.00037065 RMS(Int)= 0.62070927 Iteration 22 RMS(Cart)= 0.00036323 RMS(Int)= 0.62014957 Iteration 23 RMS(Cart)= 0.00035602 RMS(Int)= 0.61958793 Iteration 24 RMS(Cart)= 0.00034894 RMS(Int)= 0.61902222 Iteration 25 RMS(Cart)= 0.00034202 RMS(Int)= 0.61844905 Iteration 26 RMS(Cart)= 0.00033527 RMS(Int)= 0.61786270 Iteration 27 RMS(Cart)= 0.00032871 RMS(Int)= 0.61725227 Iteration 28 RMS(Cart)= 0.00032226 RMS(Int)= 0.61659212 Iteration 29 RMS(Cart)= 0.00032328 RMS(Int)= 0.61579032 New curvilinear step failed, DQL= 6.25D+00 SP=-1.71D-01. ITry= 5 IFail=1 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00279087 RMS(Int)= 0.01791950 Iteration 2 RMS(Cart)= 0.00017270 RMS(Int)= 0.01779474 Iteration 3 RMS(Cart)= 0.00016993 RMS(Int)= 0.01767171 Iteration 4 RMS(Cart)= 0.00016718 RMS(Int)= 0.01755029 Iteration 5 RMS(Cart)= 0.00016443 RMS(Int)= 0.01743023 Iteration 6 RMS(Cart)= 0.00016164 RMS(Int)= 0.01731094 Iteration 7 RMS(Cart)= 0.00015870 RMS(Int)= 0.01719011 Iteration 8 RMS(Cart)= 0.00015519 RMS(Int)= 0.63339645 Iteration 9 RMS(Cart)= 0.00000024 RMS(Int)= 0.62683314 ITry= 6 IFail=0 DXMaxC= 1.22D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52340 -0.00088 0.00000 0.00323 0.00023 2.52363 R2 2.08035 -0.00157 0.00000 -0.01298 -0.00091 2.07945 R3 2.07347 -0.00026 0.00000 0.00062 0.00005 2.07352 R4 6.46860 -0.00053 0.00000 0.11452 0.00809 6.47669 R5 2.74466 -0.00100 0.00000 0.00023 0.00003 2.74469 R6 2.08669 0.00000 0.00000 0.00008 0.00001 2.08671 R7 2.52353 -0.00028 0.00000 -0.00271 -0.00019 2.52334 R8 2.08720 0.00004 0.00000 0.00013 0.00002 2.08722 R9 2.07918 -0.00121 0.00000 -0.00576 -0.00040 2.07878 R10 2.07375 -0.00027 0.00000 0.00016 0.00002 2.07377 R11 6.04427 0.00065 0.00000 0.10170 0.00719 6.05146 R12 8.00327 0.00023 0.00000 0.04566 0.00322 8.00650 R13 6.00601 -0.00016 0.00000 0.08360 0.00592 6.01192 R14 9.04245 -0.00042 0.00000 0.13631 0.00963 9.05208 R15 2.07433 -0.00021 0.00000 0.00012 0.00001 2.07434 R16 2.07624 0.00031 0.00000 0.00207 0.00016 2.07640 R17 2.50515 0.00038 0.00000 -0.00120 -0.00008 2.50507 R18 2.07929 -0.00032 0.00000 -0.00147 -0.00010 2.07919 R19 2.07416 0.00020 0.00000 0.00079 0.00006 2.07422 A1 2.13472 0.00038 0.00000 0.01268 0.00089 2.13561 A2 2.13923 -0.00040 0.00000 -0.01024 -0.00072 2.13851 A3 1.28939 -0.00002 0.00000 -0.02591 -0.00183 1.28756 A4 2.00918 0.00002 0.00000 -0.00245 -0.00017 2.00902 A5 2.31687 -0.00003 0.00000 0.06313 0.00446 2.32133 A6 2.15414 -0.00025 0.00000 -0.00523 -0.00037 2.15376 A7 2.10688 0.00012 0.00000 0.00197 0.00014 2.10702 A8 2.02216 0.00013 0.00000 0.00325 0.00023 2.02240 A9 2.15606 -0.00043 0.00000 -0.01336 -0.00095 2.15511 A10 2.02138 0.00019 0.00000 0.00717 0.00051 2.02189 A11 2.10574 0.00024 0.00000 0.00620 0.00044 2.10618 A12 2.13200 0.00022 0.00000 0.00110 0.00007 2.13207 A13 2.12976 0.00024 0.00000 0.00452 0.00032 2.13008 A14 1.49328 0.00006 0.00000 0.00908 0.00064 1.49392 A15 2.02143 -0.00046 0.00000 -0.00562 -0.00039 2.02104 A16 2.20241 0.00000 0.00000 0.05927 0.00418 2.20659 A17 1.03750 0.00005 0.00000 -0.06609 -0.00466 1.03284 A18 1.71040 0.00007 0.00000 0.04047 0.00285 1.71325 A19 0.75640 0.00006 0.00000 -0.05288 -0.00373 0.75267 A20 1.91812 0.00005 0.00000 -0.04141 -0.00293 1.91519 A21 2.18183 0.00026 0.00000 0.03865 0.00273 2.18456 A22 2.00953 0.00005 0.00000 0.01033 0.00074 2.01028 A23 2.15224 -0.00025 0.00000 -0.00680 -0.00048 2.15177 A24 2.12131 0.00021 0.00000 -0.00335 -0.00025 2.12106 A25 3.13503 0.00005 0.00000 0.09298 0.00656 3.14159 A26 1.57533 -0.00054 0.00000 -0.05355 -0.00378 1.57154 A27 0.62965 -0.00006 0.00000 0.02683 0.00190 0.63154 A28 2.49134 0.00018 0.00000 0.05043 0.00356 2.49490 A29 2.13398 -0.00058 0.00000 -0.01101 -0.00078 2.13319 A30 2.14895 0.00034 0.00000 0.00748 0.00053 2.14948 A31 2.00026 0.00024 0.00000 0.00353 0.00025 2.00051 A32 2.36244 0.00003 0.00000 -0.04368 -0.00308 2.35935 D1 -0.01054 0.00011 0.00000 0.00344 0.00024 -0.01030 D2 3.12742 0.00024 0.00000 0.00185 0.00013 3.12755 D3 -3.14058 -0.00019 0.00000 0.00422 0.00029 -3.14028 D4 -0.00261 -0.00006 0.00000 0.00263 0.00018 -0.00243 D5 0.85930 -0.00008 0.00000 -0.05431 -0.00384 0.85545 D6 -2.28593 0.00005 0.00000 -0.05589 -0.00395 -2.28988 D7 0.91366 -0.00027 0.00000 -0.05984 -0.00423 0.90943 D8 -2.23869 0.00000 0.00000 -0.06063 -0.00428 -2.24297 D9 0.49370 -0.00023 0.00000 -0.07193 -3.10270 -2.60900 D10 -1.59592 0.00035 0.00000 -0.04685 -3.10092 1.58635 D11 -3.10661 -0.00018 0.00000 -0.00010 0.00000 -3.10661 D12 0.03055 -0.00004 0.00000 0.00421 0.00030 0.03085 D13 0.03845 -0.00031 0.00000 0.00142 0.00010 0.03856 D14 -3.10757 -0.00016 0.00000 0.00573 0.00040 -3.10717 D15 -0.00971 0.00016 0.00000 0.00615 0.00043 -0.00928 D16 3.13278 0.00028 0.00000 0.00477 0.00033 3.13311 D17 2.26959 0.00030 0.00000 0.08818 0.00622 2.27581 D18 3.13652 0.00001 0.00000 0.00165 0.00012 3.13664 D19 -0.00418 0.00013 0.00000 0.00026 0.00002 -0.00416 D20 -0.86736 0.00015 0.00000 0.08367 0.00591 -0.86146 D21 1.68731 0.00037 0.00000 0.05103 0.00361 1.69092 D22 -1.45512 0.00026 0.00000 0.05234 0.00370 -1.45142 D23 -0.23740 0.00005 0.00000 -0.01995 -0.00141 -0.23881 D24 -0.60249 -0.00016 0.00000 0.00722 0.00051 -0.60198 D25 1.61755 0.00018 0.00000 0.04361 0.00309 1.62065 D26 -2.89881 -0.00039 0.00000 -0.03243 -0.00230 -2.90111 D27 2.01339 0.00016 0.00000 0.05185 0.00366 2.01705 D28 -1.38692 0.00037 0.00000 0.01002 0.00071 -1.38621 D29 -1.47770 0.00036 0.00000 -0.00315 -0.00021 -1.47792 D30 1.21383 0.00033 0.00000 0.05305 0.00374 1.21757 D31 2.09465 0.00045 0.00000 -0.00363 -0.00025 2.09440 D32 2.19831 0.00001 0.00000 0.06333 3.10210 -0.98278 D33 -0.95753 0.00013 0.00000 0.07744 3.10309 2.14556 D34 0.61097 -0.00027 0.00000 0.02127 0.00150 0.61247 D35 0.30318 -0.00014 0.00000 0.04874 0.00344 0.30663 D36 -2.83725 -0.00033 0.00000 0.04104 0.00290 -2.83435 D37 -2.82262 0.00003 0.00000 -0.02941 -0.00208 -2.82470 D38 -3.13041 0.00015 0.00000 -0.00193 -0.00014 -3.13055 D39 0.01234 -0.00003 0.00000 -0.00963 -0.00068 0.01166 D40 0.33440 -0.00011 0.00000 -0.04484 -0.00316 0.33124 D41 0.02661 0.00002 0.00000 -0.01736 -0.00122 0.02539 D42 -3.11382 -0.00017 0.00000 -0.02507 -0.00176 -3.11558 D43 -0.32025 0.00015 0.00000 0.03319 0.00234 -0.31791 D44 0.22014 -0.00003 0.00000 -0.04062 -0.00286 0.21728 D45 -2.92252 0.00014 0.00000 -0.03352 -0.00236 -2.92488 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.012221 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy= 5.561668D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851604 1.253608 -0.214020 2 6 0 -0.972512 0.407786 -0.757349 3 6 0 -0.189176 -0.538363 0.017722 4 6 0 0.718033 -1.357886 -0.519268 5 1 0 -2.049238 1.283044 0.868082 6 1 0 -2.436949 1.961969 -0.813666 7 1 0 -0.804913 0.392300 -1.848683 8 1 0 -0.381708 -0.546004 1.105294 9 1 0 0.926019 -1.373934 -1.599352 10 1 0 1.302696 -2.058656 0.090122 11 6 0 1.954732 1.661407 2.200751 12 1 0 2.088848 2.629076 2.701312 13 1 0 1.030683 1.562407 1.614526 14 6 0 2.824762 0.665855 2.296748 15 1 0 2.677702 -0.293776 1.779006 16 1 0 3.743792 0.727223 2.893749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 2.455306 1.452428 0.000000 4 C 3.676427 2.456058 1.335292 0.000000 5 H 1.100395 2.137157 2.738698 4.069034 0.000000 6 H 1.097260 2.136172 3.463430 4.589337 1.854598 7 H 2.123568 1.104237 2.174564 2.673922 3.118106 8 H 2.672038 2.174443 1.104509 2.123155 2.486431 9 H 4.066733 2.736406 2.134659 1.100044 4.690407 10 H 4.584017 3.460942 2.131248 1.097391 4.796629 11 C 4.526103 4.346341 3.768414 4.247829 4.236855 12 H 5.090995 5.125269 4.735369 5.305387 4.721895 13 H 3.427319 3.312360 2.907073 3.630280 3.181374 14 C 5.340207 4.879898 3.965845 4.057558 5.116433 15 H 5.184704 4.499927 3.373564 3.202295 5.065580 16 H 6.422131 5.972946 5.034032 5.015135 6.162099 6 7 8 9 10 6 H 0.000000 7 H 2.489711 0.000000 8 H 3.767804 3.128178 0.000000 9 H 4.801573 2.485533 3.116205 0.000000 10 H 5.564818 3.769372 2.481111 1.861465 0.000000 11 C 5.335158 5.062034 3.395827 4.971150 4.326520 12 H 5.769136 5.837762 4.328054 5.989322 5.423208 13 H 4.252086 4.090523 2.588351 4.354546 3.938261 14 C 6.248215 5.516699 3.628997 4.790153 3.822152 15 H 6.161979 5.075375 3.142848 3.955811 2.803172 16 H 7.312392 6.579783 4.673268 5.704618 4.645471 11 12 13 14 15 11 C 0.000000 12 H 1.097694 0.000000 13 H 1.098784 1.854346 0.000000 14 C 1.325628 2.135293 2.118478 0.000000 15 H 2.126804 3.120972 2.486994 1.100262 0.000000 16 H 2.133935 2.528422 3.113664 1.097630 1.849768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126552 -1.466818 -0.115882 2 6 0 -1.898878 -0.213531 0.285192 3 6 0 -0.956619 0.676861 -0.369711 4 6 0 -0.699289 1.917039 0.053070 5 1 0 -1.616150 -1.909132 -0.984627 6 1 0 -2.842938 -2.126954 0.389084 7 1 0 -2.436225 0.207447 1.153164 8 1 0 -0.444406 0.266762 -1.258192 9 1 0 -1.198417 2.351445 0.931854 10 1 0 0.023633 2.567349 -0.455602 11 6 0 2.369898 -1.018309 0.141782 12 1 0 2.923027 -1.950396 0.315547 13 1 0 1.278312 -1.127192 0.079230 14 6 0 2.958204 0.161019 -0.000940 15 1 0 2.385710 1.086277 -0.164421 16 1 0 4.046875 0.296823 0.032903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0766024 1.4606439 1.1147835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2587127860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 0.000134 0.000530 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740241968703E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080874 -0.001636030 0.001766156 2 6 -0.000509220 -0.000254901 0.000265787 3 6 -0.000285863 0.000749655 -0.000126387 4 6 -0.001283842 0.001100228 -0.001451899 5 1 0.000339554 0.000588677 -0.001419931 6 1 0.000454454 -0.000156276 -0.000186133 7 1 0.000261031 0.000262112 0.000061023 8 1 0.000169335 0.000212678 0.000037081 9 1 0.000665855 -0.000713423 0.001576199 10 1 0.000096864 -0.000004678 -0.000563644 11 6 -0.000755747 -0.001143627 0.000681979 12 1 0.000081915 -0.000226322 -0.000052754 13 1 -0.000649794 0.001353878 -0.000955328 14 6 0.000878948 -0.001013099 0.000074832 15 1 0.000085203 0.000447507 0.000628712 16 1 0.000370433 0.000433620 -0.000335691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766156 RMS 0.000749515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307020 RMS 0.000317698 Search for a saddle point. Step number 76 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00762 0.00000 0.00050 0.00444 0.00731 Eigenvalues --- 0.01105 0.01448 0.01539 0.01798 0.01885 Eigenvalues --- 0.02047 0.02278 0.02525 0.02613 0.03026 Eigenvalues --- 0.03480 0.03790 0.04360 0.05146 0.05182 Eigenvalues --- 0.05785 0.06251 0.06515 0.07436 0.09132 Eigenvalues --- 0.10520 0.12107 0.12307 0.19568 0.24660 Eigenvalues --- 0.25829 0.29590 0.34910 0.35405 0.36275 Eigenvalues --- 0.36608 0.36700 0.36827 0.45913 0.71016 Eigenvalues --- 0.75075 0.82993 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D17 1 -0.40778 -0.32199 -0.27486 -0.25254 0.23018 D5 A5 D20 A18 D8 1 -0.22375 0.20530 0.19114 0.17797 -0.17208 RFO step: Lambda0=6.837498531D-06 Lambda=-1.23220634D-04. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 55 Max:0.104941E-01 RMS: 1084.03 Conv:0.570417E-02 Iteration 1 RMS(Cart)= 0.02465994 RMS(Int)= 0.00290798 Iteration 2 RMS(Cart)= 0.00380063 RMS(Int)= 0.00047162 Iteration 3 RMS(Cart)= 0.00072695 RMS(Int)= 0.00010701 Iteration 4 RMS(Cart)= 0.00001195 RMS(Int)= 0.00010642 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52363 -0.00102 0.00000 0.00063 0.00065 2.52428 R2 2.07945 -0.00131 0.00000 -0.00618 -0.00609 2.07336 R3 2.07352 -0.00024 0.00000 0.00006 0.00006 2.07358 R4 6.47669 -0.00050 0.00000 0.07426 0.07412 6.55081 R5 2.74469 -0.00093 0.00000 -0.00166 -0.00165 2.74304 R6 2.08671 -0.00002 0.00000 -0.00018 -0.00018 2.08652 R7 2.52334 -0.00007 0.00000 -0.00299 -0.00296 2.52037 R8 2.08722 0.00001 0.00000 0.00024 0.00024 2.08746 R9 2.07878 -0.00109 0.00000 -0.00568 -0.00546 2.07332 R10 2.07377 -0.00026 0.00000 0.00025 0.00025 2.07401 R11 6.05146 0.00062 0.00000 0.09109 0.09124 6.14270 R12 8.00650 0.00020 0.00000 0.02896 0.02898 8.03547 R13 6.01192 -0.00016 0.00000 0.02862 0.02872 6.04064 R14 9.05208 -0.00038 0.00000 0.03251 0.03234 9.08442 R15 2.07434 -0.00021 0.00000 0.00044 0.00044 2.07478 R16 2.07640 0.00029 0.00000 -0.00067 -0.00071 2.07569 R17 2.50507 0.00049 0.00000 0.00108 0.00106 2.50614 R18 2.07919 -0.00029 0.00000 -0.00086 -0.00076 2.07843 R19 2.07422 0.00015 0.00000 0.00073 0.00073 2.07495 A1 2.13561 0.00033 0.00000 0.00348 0.00334 2.13895 A2 2.13851 -0.00036 0.00000 -0.00529 -0.00531 2.13320 A3 1.28756 -0.00004 0.00000 0.01326 0.01322 1.30078 A4 2.00902 0.00003 0.00000 0.00181 0.00197 2.01099 A5 2.32133 -0.00003 0.00000 0.00989 0.00985 2.33118 A6 2.15376 -0.00014 0.00000 -0.00311 -0.00331 2.15046 A7 2.10702 0.00006 0.00000 0.00166 0.00176 2.10877 A8 2.02240 0.00008 0.00000 0.00146 0.00156 2.02395 A9 2.15511 -0.00030 0.00000 -0.00415 -0.00392 2.15120 A10 2.02189 0.00012 0.00000 0.00226 0.00214 2.02403 A11 2.10618 0.00018 0.00000 0.00189 0.00178 2.10796 A12 2.13207 0.00019 0.00000 0.00804 0.00834 2.14041 A13 2.13008 0.00024 0.00000 0.00523 0.00510 2.13518 A14 1.49392 0.00008 0.00000 0.02298 0.02302 1.51694 A15 2.02104 -0.00043 0.00000 -0.01326 -0.01344 2.00760 A16 2.20659 -0.00001 0.00000 -0.02914 -0.02921 2.17738 A17 1.03284 0.00004 0.00000 -0.00342 -0.00356 1.02928 A18 1.71325 0.00005 0.00000 0.02481 0.02485 1.73810 A19 0.75267 0.00006 0.00000 0.02059 0.02068 0.77335 A20 1.91519 0.00001 0.00000 -0.00781 -0.00774 1.90745 A21 2.18456 0.00025 0.00000 0.02046 0.02030 2.20487 A22 2.01028 0.00001 0.00000 -0.00105 -0.00110 2.00918 A23 2.15177 -0.00020 0.00000 -0.00939 -0.00938 2.14239 A24 2.12106 0.00019 0.00000 0.01058 0.01055 2.13162 A25 3.14159 -0.00004 0.00000 -0.00331 -0.00340 3.13820 A26 1.57154 -0.00050 0.00000 -0.01043 -0.01055 1.56099 A27 0.63154 -0.00003 0.00000 0.00831 0.00822 0.63976 A28 2.49490 0.00018 0.00000 0.00809 0.00818 2.50308 A29 2.13319 -0.00051 0.00000 0.00005 -0.00009 2.13311 A30 2.14948 0.00029 0.00000 0.00033 0.00038 2.14986 A31 2.00051 0.00022 0.00000 -0.00038 -0.00031 2.00021 A32 2.35935 0.00000 0.00000 -0.01630 -0.01628 2.34307 D1 -0.01030 0.00010 0.00000 -0.00003 -0.00007 -0.01036 D2 3.12755 0.00023 0.00000 0.00256 0.00254 3.13009 D3 -3.14028 -0.00019 0.00000 -0.00053 -0.00059 -3.14087 D4 -0.00243 -0.00006 0.00000 0.00206 0.00201 -0.00042 D5 0.85545 -0.00007 0.00000 -0.01933 -0.01930 0.83616 D6 -2.28988 0.00006 0.00000 -0.01675 -0.01669 -2.30657 D7 0.90943 -0.00026 0.00000 -0.00537 -0.00552 0.90391 D8 -2.24297 0.00001 0.00000 -0.00495 -0.00507 -2.24805 D9 -2.60900 -0.00020 0.00000 0.01689 0.01702 -2.59198 D10 1.58635 0.00034 0.00000 0.01023 0.01010 1.59645 D11 -3.10661 -0.00018 0.00000 0.04030 0.04031 -3.06630 D12 0.03085 -0.00004 0.00000 0.04272 0.04272 0.07357 D13 0.03856 -0.00030 0.00000 0.03783 0.03782 0.07638 D14 -3.10717 -0.00016 0.00000 0.04025 0.04024 -3.06693 D15 -0.00928 0.00016 0.00000 0.00955 0.00942 0.00014 D16 3.13311 0.00027 0.00000 0.00651 0.00647 3.13958 D17 2.27581 0.00030 0.00000 -0.00607 -0.00594 2.26987 D18 3.13664 0.00002 0.00000 0.00702 0.00690 -3.13965 D19 -0.00416 0.00012 0.00000 0.00398 0.00395 -0.00022 D20 -0.86146 0.00015 0.00000 -0.00861 -0.00846 -0.86992 D21 1.69092 0.00036 0.00000 0.01922 0.01914 1.71005 D22 -1.45142 0.00025 0.00000 0.02209 0.02190 -1.42953 D23 -0.23881 0.00004 0.00000 0.00271 0.00277 -0.23604 D24 -0.60198 -0.00014 0.00000 0.01413 0.01416 -0.58782 D25 1.62065 0.00018 0.00000 0.03119 0.03101 1.65166 D26 -2.90111 -0.00036 0.00000 0.02496 0.02495 -2.87616 D27 2.01705 0.00014 0.00000 0.02849 0.02849 2.04554 D28 -1.38621 0.00033 0.00000 0.03951 0.03966 -1.34655 D29 -1.47792 0.00036 0.00000 0.02980 0.02973 -1.44819 D30 1.21757 0.00033 0.00000 0.03928 0.03935 1.25693 D31 2.09440 0.00046 0.00000 0.03847 0.03837 2.13277 D32 -0.98278 0.00001 0.00000 0.00466 0.00466 -0.97812 D33 2.14556 0.00013 0.00000 0.01534 0.01534 2.16090 D34 0.61247 -0.00022 0.00000 -0.01823 -0.01847 0.59400 D35 0.30663 -0.00013 0.00000 -0.01556 -0.01555 0.29107 D36 -2.83435 -0.00027 0.00000 -0.02086 -0.02097 -2.85532 D37 -2.82470 0.00003 0.00000 -0.00467 -0.00480 -2.82950 D38 -3.13055 0.00013 0.00000 -0.00200 -0.00188 -3.13243 D39 0.01166 -0.00002 0.00000 -0.00730 -0.00730 0.00436 D40 0.33124 -0.00009 0.00000 -0.01631 -0.01638 0.31486 D41 0.02539 0.00000 0.00000 -0.01365 -0.01347 0.01193 D42 -3.11558 -0.00015 0.00000 -0.01894 -0.01889 -3.13447 D43 -0.31791 0.00015 0.00000 -0.00075 -0.00051 -0.31842 D44 0.21728 0.00000 0.00000 -0.01248 -0.01248 0.20480 D45 -2.92488 0.00013 0.00000 -0.00760 -0.00749 -2.93237 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.087081 0.001800 NO RMS Displacement 0.025513 0.001200 NO Predicted change in Energy=-6.093700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860617 1.256707 -0.228762 2 6 0 -0.998932 0.392907 -0.772537 3 6 0 -0.213670 -0.545122 0.008789 4 6 0 0.706867 -1.349920 -0.523874 5 1 0 -2.041040 1.309195 0.852200 6 1 0 -2.446737 1.958620 -0.835252 7 1 0 -0.847424 0.357275 -1.865653 8 1 0 -0.418182 -0.560721 1.094217 9 1 0 0.935808 -1.358475 -1.596841 10 1 0 1.293559 -2.052527 0.081675 11 6 0 1.969093 1.655050 2.223450 12 1 0 2.096191 2.619102 2.733248 13 1 0 1.049135 1.558579 1.631108 14 6 0 2.855862 0.673114 2.314152 15 1 0 2.723783 -0.286281 1.792802 16 1 0 3.777474 0.748553 2.906252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335793 0.000000 3 C 2.452642 1.451553 0.000000 4 C 3.670636 2.451333 1.333723 0.000000 5 H 1.097172 2.136666 2.736624 4.063922 0.000000 6 H 1.097291 2.133431 3.459439 4.581333 1.853062 7 H 2.124841 1.104141 2.174741 2.670338 3.117306 8 H 2.670943 2.175189 1.104636 2.122920 2.487735 9 H 4.065810 2.736793 2.135624 1.097154 4.687844 10 H 4.582164 3.459096 2.132914 1.097521 4.797335 11 C 4.564942 4.402058 3.809191 4.262728 4.252188 12 H 5.126983 5.179408 4.771840 5.319042 4.729787 13 H 3.466540 3.366137 2.941455 3.635995 3.196571 14 C 5.390006 4.946272 4.027509 4.094538 5.149907 15 H 5.242543 4.571747 3.446496 3.250579 5.112124 16 H 6.471059 6.039373 5.098835 5.059444 6.195849 6 7 8 9 10 6 H 0.000000 7 H 2.486732 0.000000 8 H 3.766293 3.128545 0.000000 9 H 4.798411 2.489171 3.116327 0.000000 10 H 5.560564 3.766038 2.486118 1.851246 0.000000 11 C 5.380276 5.132032 3.447302 4.974297 4.334705 12 H 5.814519 5.910214 4.372616 5.993103 5.431315 13 H 4.296986 4.155407 2.633002 4.352207 3.937077 14 C 6.299907 5.593286 3.705395 4.807269 3.854071 15 H 6.219367 5.152861 3.230368 3.979464 2.844841 16 H 7.362331 6.656865 4.754071 5.726472 4.689788 11 12 13 14 15 11 C 0.000000 12 H 1.097928 0.000000 13 H 1.098407 1.853578 0.000000 14 C 1.326191 2.130636 2.124820 0.000000 15 H 2.126918 3.117621 2.496818 1.099859 0.000000 16 H 2.134993 2.521031 3.118648 1.098017 1.849572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138364 -1.470319 -0.104329 2 6 0 -1.928189 -0.207866 0.278267 3 6 0 -0.980151 0.674297 -0.377491 4 6 0 -0.708607 1.906702 0.054087 5 1 0 -1.611500 -1.925760 -0.952135 6 1 0 -2.859936 -2.123022 0.402979 7 1 0 -2.482459 0.225090 1.129420 8 1 0 -0.479451 0.266044 -1.273511 9 1 0 -1.186292 2.341774 0.940810 10 1 0 0.012732 2.560526 -0.452603 11 6 0 2.397353 -1.011828 0.131811 12 1 0 2.950879 -1.945876 0.294932 13 1 0 1.305682 -1.120272 0.077092 14 6 0 2.996522 0.164591 0.006049 15 1 0 2.432766 1.096208 -0.148743 16 1 0 4.086199 0.291832 0.051393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1001856 1.4278259 1.0967428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9913886861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000677 -0.000161 -0.000766 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739737580911E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369160 -0.001636818 -0.001058587 2 6 -0.001130167 0.000908251 0.000896377 3 6 -0.000969874 0.000852980 0.000398552 4 6 0.000999114 -0.001090412 -0.000406627 5 1 0.000025574 0.000544897 0.000536757 6 1 0.000195894 0.000087952 -0.000033266 7 1 0.000192360 0.000283400 0.000098165 8 1 0.000160885 0.000224733 -0.000121973 9 1 0.000230045 -0.000201001 -0.000655531 10 1 -0.000088849 0.000178614 0.000300268 11 6 0.000921309 -0.000684612 0.000835669 12 1 -0.000339332 0.000069869 -0.000067465 13 1 -0.000605525 0.000529192 -0.000493925 14 6 0.000056880 -0.000688803 -0.000643926 15 1 0.000149964 0.000260097 0.000514514 16 1 -0.000167440 0.000361662 -0.000098999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636818 RMS 0.000594636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819301 RMS 0.000290209 Search for a saddle point. Step number 77 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00799 -0.00001 0.00005 0.00460 0.00750 Eigenvalues --- 0.01084 0.01448 0.01541 0.01804 0.01914 Eigenvalues --- 0.02058 0.02282 0.02564 0.02602 0.03085 Eigenvalues --- 0.03494 0.03786 0.04348 0.05123 0.05218 Eigenvalues --- 0.05835 0.06322 0.06536 0.07461 0.09236 Eigenvalues --- 0.10572 0.12110 0.12307 0.19600 0.24859 Eigenvalues --- 0.25894 0.29602 0.34912 0.35407 0.36276 Eigenvalues --- 0.36611 0.36702 0.36826 0.45900 0.71153 Eigenvalues --- 0.75197 0.83023 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D17 1 0.41523 0.37615 0.28101 0.23061 -0.22172 D5 A5 D26 D20 A16 1 0.19953 -0.19091 0.18629 -0.18277 -0.16416 RFO step: Lambda0=7.860747527D-06 Lambda=-2.11102288D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.05716911 RMS(Int)= 0.00283534 Iteration 2 RMS(Cart)= 0.00164233 RMS(Int)= 0.00065700 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00064954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52428 -0.00129 0.00000 -0.00405 -0.00399 2.52029 R2 2.07336 0.00051 0.00000 0.00708 0.00754 2.08090 R3 2.07358 -0.00003 0.00000 -0.00007 -0.00007 2.07351 R4 6.55081 -0.00017 0.00000 0.18585 0.18457 6.73538 R5 2.74304 0.00020 0.00000 -0.00132 -0.00106 2.74198 R6 2.08652 -0.00008 0.00000 -0.00019 -0.00019 2.08634 R7 2.52037 0.00182 0.00000 0.00368 0.00380 2.52418 R8 2.08746 -0.00015 0.00000 0.00039 0.00039 2.08785 R9 2.07332 0.00057 0.00000 0.00573 0.00602 2.07934 R10 2.07401 0.00000 0.00000 0.00078 0.00078 2.07480 R11 6.14270 0.00007 0.00000 0.13939 0.14015 6.28286 R12 8.03547 0.00018 0.00000 0.01357 0.01358 8.04905 R13 6.04064 -0.00016 0.00000 0.01434 0.01503 6.05567 R14 9.08442 0.00008 0.00000 0.09881 0.09849 9.18291 R15 2.07478 -0.00001 0.00000 0.00071 0.00071 2.07549 R16 2.07569 0.00041 0.00000 0.00060 -0.00003 2.07566 R17 2.50614 -0.00012 0.00000 -0.00013 -0.00031 2.50582 R18 2.07843 -0.00049 0.00000 -0.00374 -0.00300 2.07544 R19 2.07495 -0.00017 0.00000 0.00028 0.00028 2.07523 A1 2.13895 0.00008 0.00000 -0.00454 -0.00628 2.13268 A2 2.13320 -0.00003 0.00000 -0.00126 -0.00167 2.13153 A3 1.30078 -0.00015 0.00000 0.02460 0.02402 1.32481 A4 2.01099 -0.00005 0.00000 0.00597 0.00796 2.01895 A5 2.33118 -0.00003 0.00000 0.04333 0.04223 2.37341 A6 2.15046 0.00032 0.00000 -0.00058 -0.00183 2.14863 A7 2.10877 -0.00023 0.00000 0.00036 0.00098 2.10975 A8 2.02395 -0.00009 0.00000 0.00023 0.00084 2.02480 A9 2.15120 0.00052 0.00000 0.01381 0.01482 2.16601 A10 2.02403 -0.00033 0.00000 -0.00641 -0.00692 2.01711 A11 2.10796 -0.00019 0.00000 -0.00740 -0.00790 2.10005 A12 2.14041 -0.00003 0.00000 0.00718 0.00708 2.14749 A13 2.13518 -0.00020 0.00000 -0.01370 -0.01352 2.12166 A14 1.51694 0.00000 0.00000 0.04779 0.04723 1.56417 A15 2.00760 0.00023 0.00000 0.00651 0.00643 2.01402 A16 2.17738 0.00006 0.00000 -0.00161 -0.00239 2.17499 A17 1.02928 -0.00019 0.00000 -0.07079 -0.07040 0.95888 A18 1.73810 -0.00007 0.00000 0.08947 0.08963 1.82773 A19 0.77335 -0.00011 0.00000 -0.00718 -0.00680 0.76655 A20 1.90745 -0.00032 0.00000 -0.03179 -0.03135 1.87610 A21 2.20487 0.00012 0.00000 0.02798 0.02708 2.23195 A22 2.00918 -0.00024 0.00000 -0.01453 -0.01480 1.99437 A23 2.14239 0.00020 0.00000 0.00755 0.00793 2.15032 A24 2.13162 0.00004 0.00000 0.00700 0.00685 2.13847 A25 3.13820 -0.00004 0.00000 -0.01366 -0.01443 3.12377 A26 1.56099 0.00016 0.00000 -0.01475 -0.01519 1.54580 A27 0.63976 0.00011 0.00000 0.02517 0.02537 0.66513 A28 2.50308 0.00009 0.00000 0.02995 0.03026 2.53334 A29 2.13311 0.00020 0.00000 0.01606 0.01587 2.14898 A30 2.14986 -0.00028 0.00000 -0.01404 -0.01383 2.13603 A31 2.00021 0.00008 0.00000 -0.00200 -0.00203 1.99817 A32 2.34307 -0.00008 0.00000 -0.04410 -0.04390 2.29918 D1 -0.01036 0.00014 0.00000 0.01348 0.01255 0.00219 D2 3.13009 0.00026 0.00000 0.01875 0.01802 -3.13507 D3 -3.14087 -0.00020 0.00000 -0.00685 -0.00756 3.13476 D4 -0.00042 -0.00008 0.00000 -0.00159 -0.00209 -0.00250 D5 0.83616 -0.00007 0.00000 -0.07328 -0.07299 0.76317 D6 -2.30657 0.00005 0.00000 -0.06801 -0.06752 -2.37409 D7 0.90391 -0.00030 0.00000 -0.04553 -0.04716 0.85675 D8 -2.24805 0.00002 0.00000 -0.02655 -0.02832 -2.27637 D9 -2.59198 -0.00005 0.00000 0.05465 0.05560 -2.53638 D10 1.59645 0.00014 0.00000 0.02335 0.02183 1.61828 D11 -3.06630 -0.00006 0.00000 0.07935 0.07917 -2.98713 D12 0.07357 -0.00009 0.00000 0.07652 0.07632 0.14990 D13 0.07638 -0.00018 0.00000 0.07432 0.07394 0.15032 D14 -3.06693 -0.00021 0.00000 0.07149 0.07110 -2.99583 D15 0.00014 0.00002 0.00000 0.00256 0.00194 0.00208 D16 3.13958 -0.00003 0.00000 -0.00236 -0.00247 3.13710 D17 2.26987 0.00009 0.00000 0.04167 0.04181 2.31168 D18 -3.13965 0.00005 0.00000 0.00551 0.00490 -3.13475 D19 -0.00022 0.00000 0.00000 0.00060 0.00049 0.00028 D20 -0.86992 0.00012 0.00000 0.04463 0.04477 -0.82514 D21 1.71005 0.00005 0.00000 0.07191 0.07261 1.78266 D22 -1.42953 0.00010 0.00000 0.07652 0.07679 -1.35273 D23 -0.23604 0.00001 0.00000 -0.00784 -0.00703 -0.24307 D24 -0.58782 0.00004 0.00000 0.01337 0.01223 -0.57559 D25 1.65166 0.00003 0.00000 0.06222 0.06169 1.71335 D26 -2.87616 0.00019 0.00000 0.02951 0.02990 -2.84625 D27 2.04554 0.00015 0.00000 0.06233 0.06328 2.10882 D28 -1.34655 0.00016 0.00000 0.07814 0.07931 -1.26723 D29 -1.44819 0.00017 0.00000 0.04717 0.04703 -1.40116 D30 1.25693 0.00003 0.00000 0.07512 0.07485 1.33177 D31 2.13277 0.00035 0.00000 0.05478 0.05476 2.18752 D32 -0.97812 0.00003 0.00000 -0.02165 -0.02181 -0.99993 D33 2.16090 0.00006 0.00000 -0.01115 -0.01157 2.14933 D34 0.59400 0.00016 0.00000 -0.02221 -0.02296 0.57105 D35 0.29107 -0.00002 0.00000 -0.01721 -0.01724 0.27384 D36 -2.85532 0.00013 0.00000 -0.01161 -0.01213 -2.86745 D37 -2.82950 0.00009 0.00000 -0.00894 -0.00906 -2.83856 D38 -3.13243 -0.00009 0.00000 -0.00394 -0.00334 -3.13577 D39 0.00436 0.00007 0.00000 0.00166 0.00177 0.00613 D40 0.31486 0.00006 0.00000 -0.02021 -0.02018 0.29467 D41 0.01193 -0.00012 0.00000 -0.01522 -0.01446 -0.00253 D42 -3.13447 0.00004 0.00000 -0.00962 -0.00935 3.13937 D43 -0.31842 -0.00002 0.00000 0.01512 0.01490 -0.30352 D44 0.20480 0.00023 0.00000 -0.01369 -0.01407 0.19072 D45 -2.93237 0.00008 0.00000 -0.01881 -0.01878 -2.95115 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.251762 0.001800 NO RMS Displacement 0.056879 0.001200 NO Predicted change in Energy=-9.308702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892395 1.258717 -0.263598 2 6 0 -1.069671 0.361594 -0.808573 3 6 0 -0.242698 -0.535371 -0.023111 4 6 0 0.708106 -1.320283 -0.536994 5 1 0 -1.993610 1.375772 0.826639 6 1 0 -2.506141 1.933699 -0.873252 7 1 0 -0.980651 0.266862 -1.904936 8 1 0 -0.439970 -0.536768 1.063976 9 1 0 0.946165 -1.349837 -1.610865 10 1 0 1.312999 -1.981092 0.097749 11 6 0 2.007685 1.635602 2.263444 12 1 0 2.111481 2.600002 2.778640 13 1 0 1.097165 1.543971 1.655972 14 6 0 2.904859 0.663422 2.354478 15 1 0 2.802380 -0.298509 1.834485 16 1 0 3.815464 0.758275 2.960921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333680 0.000000 3 C 2.449099 1.450994 0.000000 4 C 3.672682 2.462308 1.335736 0.000000 5 H 1.101164 2.134511 2.727680 4.053083 0.000000 6 H 1.097252 2.130526 3.455752 4.586158 1.861074 7 H 2.123451 1.104043 2.174722 2.691132 3.117254 8 H 2.663786 2.170257 1.104842 2.120161 2.475467 9 H 4.083762 2.763380 2.144228 1.100338 4.691765 10 H 4.571814 3.462184 2.127183 1.097936 4.767964 11 C 4.662468 4.531060 3.873717 4.274180 4.259376 12 H 5.204352 5.291341 4.818976 5.322737 4.707528 13 H 3.564210 3.488148 2.989685 3.628280 3.204525 14 C 5.497485 5.088505 4.122760 4.137804 5.180419 15 H 5.372878 4.734372 3.574811 3.324744 5.178851 16 H 6.574771 6.183121 5.200639 5.119715 6.219470 6 7 8 9 10 6 H 0.000000 7 H 2.483916 0.000000 8 H 3.758339 3.122914 0.000000 9 H 4.821213 2.532353 3.120453 0.000000 10 H 5.554661 3.784821 2.468313 1.858067 0.000000 11 C 5.504756 5.308389 3.485532 5.004992 4.272388 12 H 5.924753 6.077887 4.391959 6.018883 5.367604 13 H 4.419579 4.316062 2.653812 4.366824 3.860143 14 C 6.427345 5.779019 3.780705 4.859387 3.823649 15 H 6.363567 5.349228 3.341151 4.052316 2.839999 16 H 7.486333 6.849873 4.835727 5.794674 4.686599 11 12 13 14 15 11 C 0.000000 12 H 1.098302 0.000000 13 H 1.098392 1.845107 0.000000 14 C 1.326025 2.135347 2.128622 0.000000 15 H 2.134557 3.125722 2.516815 1.098274 0.000000 16 H 2.127026 2.515699 3.115984 1.098167 1.847157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186807 -1.462160 -0.087196 2 6 0 -2.005841 -0.184481 0.249688 3 6 0 -1.008754 0.665846 -0.373323 4 6 0 -0.693147 1.889918 0.058222 5 1 0 -1.583037 -1.954948 -0.865132 6 1 0 -2.941811 -2.092560 0.399144 7 1 0 -2.619694 0.286239 1.037417 8 1 0 -0.498494 0.236052 -1.253998 9 1 0 -1.167943 2.358529 0.933274 10 1 0 0.072295 2.496511 -0.443383 11 6 0 2.448285 -1.007439 0.131339 12 1 0 2.980353 -1.954924 0.290849 13 1 0 1.354959 -1.104843 0.091153 14 6 0 3.065172 0.159670 0.006236 15 1 0 2.531548 1.107130 -0.147942 16 1 0 4.158391 0.254689 0.048819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1799573 1.3648409 1.0613573 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.4895664904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003018 0.000829 0.002282 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740309758006E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480168 0.001096316 0.002421738 2 6 0.001672789 -0.001609533 -0.001250648 3 6 0.001177133 -0.001062163 -0.000089875 4 6 -0.001266148 0.001358336 -0.001030040 5 1 -0.000748695 0.000400395 -0.002174196 6 1 -0.000268959 -0.000021711 0.000566418 7 1 0.000129981 0.000009839 -0.000027674 8 1 0.000174142 0.000133068 0.000213289 9 1 -0.000654326 -0.000083910 0.001955958 10 1 0.000263945 -0.000065730 -0.000626123 11 6 -0.000307659 -0.000240644 -0.000869368 12 1 0.000611779 -0.000491313 0.000408652 13 1 -0.000686436 -0.000512566 -0.000451913 14 6 0.000636911 0.001067888 0.001178252 15 1 -0.000652373 0.000247660 -0.000292704 16 1 0.000398083 -0.000225930 0.000068236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421738 RMS 0.000893395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111366 RMS 0.000492590 Search for a saddle point. Step number 78 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00777 -0.00011 0.00024 0.00480 0.00752 Eigenvalues --- 0.01072 0.01470 0.01536 0.01807 0.01933 Eigenvalues --- 0.02086 0.02286 0.02570 0.02593 0.03105 Eigenvalues --- 0.03517 0.03758 0.04336 0.05088 0.05237 Eigenvalues --- 0.05880 0.06352 0.06593 0.07490 0.09394 Eigenvalues --- 0.10576 0.12114 0.12305 0.19651 0.25113 Eigenvalues --- 0.25787 0.29535 0.34909 0.35407 0.36278 Eigenvalues --- 0.36608 0.36702 0.36817 0.45861 0.71370 Eigenvalues --- 0.75429 0.83056 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D17 1 -0.39443 -0.31636 -0.25895 -0.24628 0.23527 D5 D20 A5 D26 A18 1 -0.21700 0.19769 0.19516 -0.18102 0.17684 RFO step: Lambda0=2.388246189D-05 Lambda=-2.21317832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03473163 RMS(Int)= 0.04489291 Iteration 2 RMS(Cart)= 0.00205293 RMS(Int)= 0.00409867 Iteration 3 RMS(Cart)= 0.00074618 RMS(Int)= 0.00036859 Iteration 4 RMS(Cart)= 0.00001591 RMS(Int)= 0.00036846 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52029 0.00205 0.00000 0.00663 0.00648 2.52677 R2 2.08090 -0.00176 0.00000 -0.00624 -0.00619 2.07471 R3 2.07351 -0.00018 0.00000 -0.00011 -0.00011 2.07339 R4 6.73538 -0.00065 0.00000 0.11586 0.11597 6.85135 R5 2.74198 -0.00023 0.00000 -0.00148 -0.00163 2.74035 R6 2.08634 0.00004 0.00000 -0.00048 -0.00048 2.08585 R7 2.52418 -0.00211 0.00000 -0.00817 -0.00835 2.51583 R8 2.08785 0.00018 0.00000 -0.00018 -0.00018 2.08767 R9 2.07934 -0.00178 0.00000 -0.01338 -0.01327 2.06607 R10 2.07480 -0.00018 0.00000 -0.00001 -0.00001 2.07479 R11 6.28286 0.00014 0.00000 0.13853 0.13843 6.42128 R12 8.04905 0.00058 0.00000 0.09729 0.09764 8.14669 R13 6.05567 0.00013 0.00000 0.09870 0.09848 6.15416 R14 9.18291 -0.00019 0.00000 0.09524 0.09513 9.27804 R15 2.07549 -0.00018 0.00000 0.00076 0.00076 2.07625 R16 2.07566 0.00034 0.00000 0.00015 0.00006 2.07572 R17 2.50582 -0.00035 0.00000 0.00211 0.00229 2.50811 R18 2.07544 0.00016 0.00000 0.00093 0.00096 2.07640 R19 2.07523 0.00035 0.00000 0.00086 0.00086 2.07610 A1 2.13268 0.00014 0.00000 0.00700 0.00665 2.13932 A2 2.13153 0.00036 0.00000 0.00547 0.00519 2.13672 A3 1.32481 -0.00017 0.00000 -0.00036 0.00024 1.32505 A4 2.01895 -0.00050 0.00000 -0.01233 -0.01184 2.00710 A5 2.37341 0.00006 0.00000 0.02858 0.02788 2.40128 A6 2.14863 -0.00028 0.00000 0.00073 0.00047 2.14909 A7 2.10975 0.00022 0.00000 -0.00032 -0.00019 2.10956 A8 2.02480 0.00006 0.00000 -0.00042 -0.00029 2.02451 A9 2.16601 -0.00090 0.00000 -0.01371 -0.01352 2.15249 A10 2.01711 0.00051 0.00000 0.00651 0.00639 2.02350 A11 2.10005 0.00038 0.00000 0.00717 0.00705 2.10710 A12 2.14749 0.00012 0.00000 0.00283 0.00295 2.15043 A13 2.12166 0.00026 0.00000 0.01099 0.01089 2.13255 A14 1.56417 -0.00028 0.00000 0.02184 0.02143 1.58560 A15 2.01402 -0.00038 0.00000 -0.01381 -0.01383 2.00020 A16 2.17499 0.00031 0.00000 -0.00793 -0.00784 2.16715 A17 0.95888 0.00018 0.00000 -0.01571 -0.01568 0.94320 A18 1.82773 -0.00003 0.00000 0.01303 0.01284 1.84057 A19 0.76655 -0.00010 0.00000 0.00200 0.00182 0.76836 A20 1.87610 0.00042 0.00000 -0.01134 -0.01022 1.86587 A21 2.23195 0.00047 0.00000 0.03869 0.03787 2.26983 A22 1.99437 0.00039 0.00000 -0.00181 -0.00337 1.99100 A23 2.15032 -0.00087 0.00000 -0.02814 -0.02846 2.12186 A24 2.13847 0.00048 0.00000 0.02995 0.03183 2.17029 A25 3.12377 0.00000 0.00000 -0.00894 -0.00906 3.11471 A26 1.54580 -0.00062 0.00000 -0.03340 -0.03300 1.51281 A27 0.66513 -0.00029 0.00000 0.01351 0.01362 0.67875 A28 2.53334 0.00009 0.00000 0.02524 0.02517 2.55850 A29 2.14898 -0.00079 0.00000 -0.01094 -0.01063 2.13834 A30 2.13603 0.00058 0.00000 0.00792 0.00768 2.14371 A31 1.99817 0.00021 0.00000 0.00302 0.00288 2.00105 A32 2.29918 0.00033 0.00000 -0.02554 -0.02541 2.27377 D1 0.00219 -0.00005 0.00000 -0.00715 -0.00710 -0.00492 D2 -3.13507 -0.00006 0.00000 -0.00326 -0.00341 -3.13849 D3 3.13476 0.00001 0.00000 0.01159 0.01186 -3.13657 D4 -0.00250 0.00000 0.00000 0.01548 0.01555 0.01304 D5 0.76317 -0.00006 0.00000 -0.02448 -0.02397 0.73920 D6 -2.37409 -0.00007 0.00000 -0.02058 -0.02028 -2.39437 D7 0.85675 -0.00018 0.00000 -0.01888 -0.01894 0.83780 D8 -2.27637 -0.00025 0.00000 -0.03657 -0.03668 -2.31305 D9 -2.53638 0.00015 0.00000 0.37239 0.37297 -2.16341 D10 1.61828 -0.00023 0.00000 0.35467 0.35426 1.97254 D11 -2.98713 -0.00017 0.00000 0.02840 0.02827 -2.95887 D12 0.14990 -0.00018 0.00000 0.01839 0.01835 0.16824 D13 0.15032 -0.00016 0.00000 0.02468 0.02474 0.17506 D14 -2.99583 -0.00017 0.00000 0.01467 0.01482 -2.98101 D15 0.00208 -0.00008 0.00000 -0.00118 -0.00112 0.00096 D16 3.13710 -0.00001 0.00000 0.00054 0.00060 3.13771 D17 2.31168 0.00015 0.00000 0.00902 0.00926 2.32094 D18 -3.13475 -0.00007 0.00000 0.00929 0.00926 -3.12548 D19 0.00028 0.00001 0.00000 0.01101 0.01099 0.01126 D20 -0.82514 0.00016 0.00000 0.01949 0.01964 -0.80550 D21 1.78266 0.00002 0.00000 0.02885 0.02887 1.81153 D22 -1.35273 -0.00005 0.00000 0.02714 0.02718 -1.32555 D23 -0.24307 0.00002 0.00000 -0.00105 -0.00069 -0.24376 D24 -0.57559 -0.00007 0.00000 0.02657 0.02658 -0.54901 D25 1.71335 0.00002 0.00000 0.04558 0.04549 1.75884 D26 -2.84625 -0.00059 0.00000 0.02235 0.02228 -2.82398 D27 2.10882 0.00031 0.00000 0.05554 0.05617 2.16499 D28 -1.26723 0.00027 0.00000 0.04646 0.04685 -1.22038 D29 -1.40116 -0.00011 0.00000 0.02674 0.02658 -1.37458 D30 1.33177 0.00008 0.00000 0.05783 0.05791 1.38968 D31 2.18752 -0.00036 0.00000 0.03474 0.03470 2.22222 D32 -0.99993 -0.00004 0.00000 -0.33267 -0.33267 -1.33260 D33 2.14933 -0.00003 0.00000 -0.33276 -0.33251 1.81682 D34 0.57105 -0.00038 0.00000 -0.02142 -0.02139 0.54965 D35 0.27384 0.00003 0.00000 -0.00251 -0.00207 0.27177 D36 -2.86745 -0.00030 0.00000 -0.01697 -0.01670 -2.88415 D37 -2.83856 -0.00023 0.00000 -0.02777 -0.02788 -2.86644 D38 -3.13577 0.00018 0.00000 -0.00887 -0.00856 3.13886 D39 0.00613 -0.00015 0.00000 -0.02333 -0.02319 -0.01706 D40 0.29467 -0.00023 0.00000 -0.02753 -0.02791 0.26677 D41 -0.00253 0.00018 0.00000 -0.00863 -0.00859 -0.01112 D42 3.13937 -0.00015 0.00000 -0.02309 -0.02322 3.11615 D43 -0.30352 0.00021 0.00000 0.01099 0.01107 -0.29245 D44 0.19072 -0.00032 0.00000 -0.03200 -0.03179 0.15894 D45 -2.95115 -0.00001 0.00000 -0.01858 -0.01826 -2.96941 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.133977 0.001800 NO RMS Displacement 0.035059 0.001200 NO Predicted change in Energy=-1.494756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913026 1.261600 -0.293652 2 6 0 -1.098572 0.344007 -0.825208 3 6 0 -0.265017 -0.533736 -0.026691 4 6 0 0.689983 -1.304616 -0.542568 5 1 0 -2.009202 1.409862 0.789918 6 1 0 -2.542310 1.916768 -0.908947 7 1 0 -1.021647 0.220903 -1.919408 8 1 0 -0.455079 -0.522563 1.061527 9 1 0 0.922318 -1.336352 -1.610443 10 1 0 1.312831 -1.959915 0.080407 11 6 0 2.029291 1.616175 2.284281 12 1 0 2.122292 2.569127 2.823153 13 1 0 1.124769 1.537391 1.666083 14 6 0 2.951798 0.667394 2.386012 15 1 0 2.873278 -0.292030 1.856239 16 1 0 3.859461 0.782039 2.994270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337111 0.000000 3 C 2.451618 1.450130 0.000000 4 C 3.663752 2.448830 1.331319 0.000000 5 H 1.097887 2.138675 2.736166 4.053333 0.000000 6 H 1.097192 2.136579 3.459683 4.578129 1.851297 7 H 2.126191 1.103786 2.173556 2.674430 3.119188 8 H 2.673080 2.173660 1.104747 2.120353 2.494661 9 H 4.064784 2.743027 2.135938 1.093318 4.679449 10 H 4.574302 3.455873 2.129569 1.097932 4.784842 11 C 4.723698 4.590301 3.902122 4.279701 4.311045 12 H 5.263828 5.351230 4.842377 5.327802 4.748387 13 H 3.625578 3.545975 3.014391 3.625490 3.256639 14 C 5.585713 5.178997 4.196635 4.192995 5.264056 15 H 5.472157 4.834283 3.667798 3.397996 5.279402 16 H 6.660482 6.273945 5.279090 5.187383 6.300360 6 7 8 9 10 6 H 0.000000 7 H 2.491868 0.000000 8 H 3.766913 3.124054 0.000000 9 H 4.804013 2.509881 3.114306 0.000000 10 H 5.556042 3.768954 2.480743 1.843992 0.000000 11 C 5.584495 5.378290 3.498774 5.011156 4.261314 12 H 6.009380 6.155517 4.393713 6.029053 5.356315 13 H 4.496906 4.381322 2.665486 4.362913 3.844592 14 C 6.527090 5.875734 3.844095 4.909729 3.860671 15 H 6.469438 5.448766 3.429675 4.112752 2.893166 16 H 7.583230 6.948692 4.904360 5.858137 4.742809 11 12 13 14 15 11 C 0.000000 12 H 1.098704 0.000000 13 H 1.098424 1.843460 0.000000 14 C 1.327235 2.120321 2.147843 0.000000 15 H 2.129972 3.112094 2.537760 1.098781 0.000000 16 H 2.132930 2.498144 3.132600 1.098624 1.849675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223763 -1.455917 -0.070750 2 6 0 -2.039630 -0.168287 0.239039 3 6 0 -1.023095 0.658811 -0.381801 4 6 0 -0.699540 1.873259 0.057333 5 1 0 -1.616806 -1.975329 -0.823857 6 1 0 -2.999824 -2.069880 0.403180 7 1 0 -2.664620 0.325301 1.003304 8 1 0 -0.505433 0.216698 -1.251874 9 1 0 -1.174651 2.343461 0.922506 10 1 0 0.076172 2.482210 -0.425269 11 6 0 2.473641 -0.997695 0.123551 12 1 0 3.006589 -1.949012 0.258132 13 1 0 1.379914 -1.096297 0.099543 14 6 0 3.124365 0.153693 0.012114 15 1 0 2.607373 1.113448 -0.125395 16 1 0 4.219420 0.226217 0.062822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2442337 1.3235382 1.0390825 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.1851095681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001601 0.000075 0.001136 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.741295002636E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999948 -0.002812836 -0.001088178 2 6 -0.002929615 0.003651295 0.001109939 3 6 -0.001891051 0.002666059 0.002086195 4 6 0.003494562 -0.003719943 0.001090057 5 1 0.000040833 0.000111282 0.000072117 6 1 0.000518845 0.000030136 -0.000380093 7 1 -0.000110563 0.000131895 -0.000105761 8 1 -0.000164148 -0.000042613 -0.000057408 9 1 0.000033087 0.000024072 -0.003350009 10 1 0.000000650 0.000106792 0.000574452 11 6 0.002811946 0.001249330 0.002027720 12 1 -0.000474721 0.000861998 -0.000026702 13 1 0.000682734 -0.002477201 0.000010865 14 6 -0.002278887 0.000331917 -0.002430391 15 1 0.000110794 0.000036185 0.000098341 16 1 -0.000844415 -0.000148366 0.000368855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719943 RMS 0.001586698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004757545 RMS 0.000808882 Search for a saddle point. Step number 79 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00792 -0.00084 0.00060 0.00555 0.00715 Eigenvalues --- 0.01016 0.01469 0.01521 0.01810 0.01930 Eigenvalues --- 0.02086 0.02280 0.02574 0.02594 0.03112 Eigenvalues --- 0.03532 0.03740 0.04298 0.05062 0.05236 Eigenvalues --- 0.05902 0.06345 0.06651 0.07514 0.09468 Eigenvalues --- 0.10574 0.12118 0.12304 0.19595 0.25262 Eigenvalues --- 0.25762 0.29573 0.34908 0.35408 0.36276 Eigenvalues --- 0.36608 0.36702 0.36820 0.45821 0.71408 Eigenvalues --- 0.75464 0.83076 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D17 1 -0.39742 -0.32790 -0.26267 -0.24176 0.22443 D5 A5 D20 D26 A18 1 -0.21344 0.19499 0.18763 -0.17785 0.16626 RFO step: Lambda0=3.864424443D-05 Lambda=-1.11044279D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.03021214 RMS(Int)= 0.02921060 Iteration 2 RMS(Cart)= 0.01440905 RMS(Int)= 0.00335758 Iteration 3 RMS(Cart)= 0.00413061 RMS(Int)= 0.00048736 Iteration 4 RMS(Cart)= 0.00001152 RMS(Int)= 0.00048558 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52677 -0.00389 0.00000 -0.01093 -0.01070 2.51607 R2 2.07471 0.00009 0.00000 0.00434 0.00427 2.07897 R3 2.07339 -0.00007 0.00000 0.00062 0.00062 2.07401 R4 6.85135 0.00036 0.00000 -0.11114 -0.11161 6.73974 R5 2.74035 0.00111 0.00000 0.00245 0.00294 2.74328 R6 2.08585 0.00008 0.00000 0.00121 0.00121 2.08706 R7 2.51583 0.00476 0.00000 0.01307 0.01331 2.52913 R8 2.08767 -0.00003 0.00000 -0.00015 -0.00015 2.08751 R9 2.06607 0.00266 0.00000 0.01925 0.01979 2.08586 R10 2.07479 0.00026 0.00000 -0.00012 -0.00012 2.07468 R11 6.42128 -0.00092 0.00000 -0.18745 -0.18666 6.23462 R12 8.14669 0.00008 0.00000 -0.06702 -0.06731 8.07939 R13 6.15416 0.00011 0.00000 -0.07754 -0.07712 6.07703 R14 9.27804 0.00067 0.00000 -0.05005 -0.05062 9.22742 R15 2.07625 0.00069 0.00000 0.00084 0.00084 2.07709 R16 2.07572 0.00007 0.00000 0.00642 0.00634 2.08206 R17 2.50811 -0.00184 0.00000 -0.00430 -0.00470 2.50341 R18 2.07640 -0.00067 0.00000 -0.00149 -0.00104 2.07535 R19 2.07610 -0.00051 0.00000 -0.00079 -0.00079 2.07531 A1 2.13932 0.00023 0.00000 0.00460 0.00410 2.14342 A2 2.13672 -0.00047 0.00000 -0.01527 -0.01511 2.12161 A3 1.32505 0.00019 0.00000 -0.00844 -0.00934 1.31571 A4 2.00710 0.00024 0.00000 0.01086 0.01096 2.01807 A5 2.40128 -0.00010 0.00000 -0.01777 -0.01787 2.38341 A6 2.14909 0.00008 0.00000 0.00231 0.00184 2.15093 A7 2.10956 -0.00023 0.00000 -0.00171 -0.00148 2.10808 A8 2.02451 0.00015 0.00000 -0.00058 -0.00035 2.02416 A9 2.15249 0.00078 0.00000 0.01164 0.01204 2.16453 A10 2.02350 -0.00049 0.00000 -0.00470 -0.00495 2.01855 A11 2.10710 -0.00028 0.00000 -0.00675 -0.00700 2.10010 A12 2.15043 0.00009 0.00000 0.00022 0.00046 2.15089 A13 2.13255 -0.00039 0.00000 -0.01553 -0.01561 2.11693 A14 1.58560 -0.00041 0.00000 -0.05257 -0.05210 1.53351 A15 2.00020 0.00030 0.00000 0.01531 0.01516 2.01535 A16 2.16715 0.00020 0.00000 0.05707 0.05706 2.22421 A17 0.94320 -0.00007 0.00000 0.00463 0.00434 0.94754 A18 1.84057 0.00017 0.00000 -0.02241 -0.02249 1.81808 A19 0.76836 -0.00040 0.00000 -0.04392 -0.04370 0.72466 A20 1.86587 -0.00023 0.00000 0.01669 0.01560 1.88147 A21 2.26983 -0.00078 0.00000 -0.06207 -0.06150 2.20832 A22 1.99100 -0.00019 0.00000 0.00024 0.00194 1.99294 A23 2.12186 0.00100 0.00000 0.04361 0.04424 2.16610 A24 2.17029 -0.00081 0.00000 -0.04374 -0.04617 2.12412 A25 3.11471 -0.00021 0.00000 0.01360 0.01288 3.12759 A26 1.51281 0.00126 0.00000 0.05205 0.05127 1.56408 A27 0.67875 0.00014 0.00000 -0.02562 -0.02573 0.65302 A28 2.55850 -0.00019 0.00000 -0.02873 -0.02855 2.52995 A29 2.13834 0.00133 0.00000 0.01968 0.01879 2.15713 A30 2.14371 -0.00105 0.00000 -0.01667 -0.01610 2.12762 A31 2.00105 -0.00028 0.00000 -0.00275 -0.00264 1.99841 A32 2.27377 -0.00010 0.00000 0.03941 0.03952 2.31329 D1 -0.00492 0.00014 0.00000 0.00968 0.00975 0.00483 D2 -3.13849 0.00010 0.00000 0.00620 0.00613 -3.13236 D3 -3.13657 -0.00018 0.00000 -0.01503 -0.01470 3.13191 D4 0.01304 -0.00022 0.00000 -0.01851 -0.01832 -0.00528 D5 0.73920 -0.00004 0.00000 0.01750 0.01748 0.75667 D6 -2.39437 -0.00008 0.00000 0.01402 0.01386 -2.38051 D7 0.83780 -0.00012 0.00000 -0.00230 -0.00195 0.83586 D8 -2.31305 0.00018 0.00000 0.02058 0.02103 -2.29202 D9 -2.16341 -0.00030 0.00000 0.26353 0.26425 -1.89916 D10 1.97254 0.00024 0.00000 0.30398 0.30403 2.27657 D11 -2.95887 -0.00020 0.00000 -0.08275 -0.08298 -3.04184 D12 0.16824 -0.00008 0.00000 -0.06773 -0.06781 0.10043 D13 0.17506 -0.00017 0.00000 -0.07943 -0.07952 0.09554 D14 -2.98101 -0.00005 0.00000 -0.06441 -0.06436 -3.04537 D15 0.00096 0.00011 0.00000 0.00420 0.00394 0.00490 D16 3.13771 -0.00017 0.00000 0.00397 0.00409 -3.14138 D17 2.32094 0.00005 0.00000 0.03369 0.03416 2.35510 D18 -3.12548 -0.00002 0.00000 -0.01154 -0.01192 -3.13741 D19 0.01126 -0.00029 0.00000 -0.01177 -0.01177 -0.00051 D20 -0.80550 -0.00008 0.00000 0.01795 0.01830 -0.78721 D21 1.81153 -0.00039 0.00000 -0.02896 -0.02874 1.78279 D22 -1.32555 -0.00013 0.00000 -0.02867 -0.02881 -1.35436 D23 -0.24376 -0.00002 0.00000 -0.00600 -0.00606 -0.24982 D24 -0.54901 0.00018 0.00000 -0.02657 -0.02604 -0.57505 D25 1.75884 0.00004 0.00000 -0.03887 -0.03932 1.71952 D26 -2.82398 0.00029 0.00000 -0.05187 -0.05193 -2.87591 D27 2.16499 0.00001 0.00000 -0.04879 -0.04887 2.11612 D28 -1.22038 0.00011 0.00000 -0.04808 -0.04757 -1.26795 D29 -1.37458 -0.00016 0.00000 -0.03519 -0.03531 -1.40989 D30 1.38968 -0.00020 0.00000 -0.06194 -0.06205 1.32763 D31 2.22222 -0.00017 0.00000 -0.06533 -0.06497 2.15726 D32 -1.33260 0.00004 0.00000 -0.31738 -0.31713 -1.64973 D33 1.81682 -0.00001 0.00000 -0.33282 -0.33234 1.48447 D34 0.54965 0.00024 0.00000 0.02592 0.02551 0.57516 D35 0.27177 -0.00008 0.00000 0.01214 0.01253 0.28430 D36 -2.88415 0.00036 0.00000 0.03458 0.03473 -2.84942 D37 -2.86644 0.00017 0.00000 0.02060 0.02026 -2.84618 D38 3.13886 -0.00015 0.00000 0.00682 0.00728 -3.13705 D39 -0.01706 0.00029 0.00000 0.02925 0.02948 0.01242 D40 0.26677 0.00023 0.00000 0.03692 0.03679 0.30355 D41 -0.01112 -0.00009 0.00000 0.02314 0.02381 0.01269 D42 3.11615 0.00035 0.00000 0.04557 0.04601 -3.12103 D43 -0.29245 -0.00027 0.00000 -0.00455 -0.00402 -0.29647 D44 0.15894 0.00022 0.00000 0.03572 0.03614 0.19507 D45 -2.96941 -0.00018 0.00000 0.01510 0.01555 -2.95387 Item Value Threshold Converged? Maximum Force 0.004758 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.195691 0.001800 NO RMS Displacement 0.048536 0.001200 NO Predicted change in Energy=-7.182901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898916 1.247998 -0.257724 2 6 0 -1.059786 0.368851 -0.801517 3 6 0 -0.213344 -0.512840 -0.018226 4 6 0 0.713006 -1.323284 -0.543833 5 1 0 -2.008688 1.373372 0.829727 6 1 0 -2.520071 1.907951 -0.876737 7 1 0 -0.970076 0.276916 -1.898449 8 1 0 -0.374589 -0.484534 1.074241 9 1 0 0.916702 -1.387198 -1.626782 10 1 0 1.329227 -1.972723 0.091637 11 6 0 2.010276 1.643452 2.263001 12 1 0 2.119086 2.608137 2.778432 13 1 0 1.093054 1.555303 1.658971 14 6 0 2.884894 0.652222 2.349411 15 1 0 2.769723 -0.307045 1.827250 16 1 0 3.790669 0.729479 2.965574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331447 0.000000 3 C 2.449298 1.451684 0.000000 4 C 3.676342 2.464247 1.338360 0.000000 5 H 1.100145 2.137858 2.738627 4.070165 0.000000 6 H 1.097519 2.122951 3.452283 4.583066 1.859922 7 H 2.120783 1.104427 2.175222 2.688566 3.118313 8 H 2.664465 2.171688 1.104665 2.122387 2.486339 9 H 4.092222 2.769706 2.151502 1.103791 4.713077 10 H 4.573402 3.462380 2.126700 1.097871 4.783597 11 C 4.668213 4.521190 3.846827 4.285177 4.275428 12 H 5.216566 5.285420 4.796043 5.335783 4.728701 13 H 3.566516 3.477987 2.965954 3.644591 3.215827 14 C 5.480597 5.056595 4.069663 4.121964 5.174615 15 H 5.344292 4.693867 3.513805 3.299221 5.162563 16 H 6.559717 6.152068 5.145730 5.099194 6.213612 6 7 8 9 10 6 H 0.000000 7 H 2.471165 0.000000 8 H 3.759440 3.125907 0.000000 9 H 4.819957 2.530417 3.126941 0.000000 10 H 5.551079 3.782606 2.466415 1.861714 0.000000 11 C 5.518329 5.297884 3.410139 5.050856 4.272630 12 H 5.947462 6.070480 4.322880 6.067482 5.369080 13 H 4.428188 4.306508 2.580081 4.414248 3.867723 14 C 6.418609 5.748561 3.680014 4.882942 3.795784 15 H 6.340321 5.311114 3.238089 4.065803 2.803901 16 H 7.481817 6.821159 4.732899 5.816334 4.649742 11 12 13 14 15 11 C 0.000000 12 H 1.099149 0.000000 13 H 1.101779 1.847808 0.000000 14 C 1.324749 2.143858 2.122016 0.000000 15 H 2.138007 3.134703 2.511548 1.098231 0.000000 16 H 2.121027 2.521620 3.109071 1.098204 1.847294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191877 -1.457584 -0.098564 2 6 0 -1.995532 -0.187337 0.248815 3 6 0 -0.981350 0.655831 -0.357723 4 6 0 -0.696347 1.897411 0.052715 5 1 0 -1.593866 -1.963608 -0.870991 6 1 0 -2.961371 -2.072955 0.384908 7 1 0 -2.610254 0.285060 1.035400 8 1 0 -0.433966 0.209743 -1.207230 9 1 0 -1.209881 2.388146 0.897593 10 1 0 0.080862 2.496442 -0.439656 11 6 0 2.448632 -1.011781 0.144642 12 1 0 2.984507 -1.956775 0.311829 13 1 0 1.352766 -1.116231 0.098986 14 6 0 3.042672 0.163237 -0.001687 15 1 0 2.498489 1.103198 -0.164318 16 1 0 4.135528 0.268317 0.024285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1795428 1.3756415 1.0667055 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.5938777799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000444 0.000616 -0.001016 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.741147151540E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002355144 0.003755270 0.002244013 2 6 0.004483872 -0.004358712 -0.001529274 3 6 0.002947364 -0.003063767 -0.002599850 4 6 -0.003332086 0.003338874 -0.001189636 5 1 -0.000498659 -0.000089882 -0.001698062 6 1 -0.000848151 0.000308199 0.000884846 7 1 0.000141619 -0.000169065 0.000104102 8 1 0.000260017 0.000176732 0.000131636 9 1 -0.001239935 0.000371224 0.004496530 10 1 0.000436755 -0.000112096 -0.000884381 11 6 -0.005134615 -0.000291842 -0.002403827 12 1 0.001349036 -0.001723938 0.000022401 13 1 0.000822292 0.000707024 0.000052249 14 6 0.002852008 0.001100128 0.003088187 15 1 -0.001055962 0.000626794 -0.000399519 16 1 0.001171588 -0.000574944 -0.000319413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134615 RMS 0.002056346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005893426 RMS 0.001103457 Search for a saddle point. Step number 80 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00863 -0.00083 0.00051 0.00545 0.00674 Eigenvalues --- 0.00985 0.01465 0.01519 0.01806 0.01916 Eigenvalues --- 0.02045 0.02278 0.02508 0.02595 0.03101 Eigenvalues --- 0.03496 0.03763 0.04241 0.05086 0.05247 Eigenvalues --- 0.05915 0.06242 0.06670 0.07598 0.09384 Eigenvalues --- 0.10420 0.12113 0.12302 0.19429 0.24821 Eigenvalues --- 0.25622 0.29592 0.34913 0.35404 0.36272 Eigenvalues --- 0.36603 0.36700 0.36826 0.45862 0.71229 Eigenvalues --- 0.75363 0.83040 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 0.39712 0.34865 0.26363 0.24242 0.21469 D17 A5 D26 D20 D8 1 -0.21266 -0.20579 0.18351 -0.17720 0.16201 RFO step: Lambda0=7.629590496D-05 Lambda=-1.21597830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05355849 RMS(Int)= 0.04617820 Iteration 2 RMS(Cart)= 0.00223603 RMS(Int)= 0.00855409 Iteration 3 RMS(Cart)= 0.00028525 RMS(Int)= 0.00083892 Iteration 4 RMS(Cart)= 0.00002124 RMS(Int)= 0.00083874 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51607 0.00555 0.00000 0.01513 0.01501 2.53108 R2 2.07897 -0.00144 0.00000 -0.00504 -0.00412 2.07485 R3 2.07401 0.00017 0.00000 0.00016 0.00016 2.07417 R4 6.73974 -0.00027 0.00000 -0.13548 -0.13626 6.60348 R5 2.74328 -0.00105 0.00000 0.00165 0.00140 2.74468 R6 2.08706 -0.00008 0.00000 -0.00072 -0.00072 2.08634 R7 2.52913 -0.00589 0.00000 -0.00962 -0.00973 2.51941 R8 2.08751 0.00010 0.00000 -0.00089 -0.00089 2.08663 R9 2.08586 -0.00385 0.00000 -0.02043 -0.02002 2.06584 R10 2.07468 -0.00020 0.00000 -0.00128 -0.00128 2.07339 R11 6.23462 0.00061 0.00000 -0.06927 -0.06881 6.16581 R12 8.07939 -0.00011 0.00000 0.04228 0.04292 8.12230 R13 6.07703 0.00039 0.00000 0.07041 0.07039 6.14742 R14 9.22742 -0.00077 0.00000 -0.04380 -0.04425 9.18318 R15 2.07709 -0.00137 0.00000 -0.00414 -0.00414 2.07295 R16 2.08206 -0.00067 0.00000 -0.01803 -0.01884 2.06322 R17 2.50341 0.00123 0.00000 0.00145 0.00167 2.50508 R18 2.07535 0.00029 0.00000 -0.00085 -0.00034 2.07502 R19 2.07531 0.00075 0.00000 0.00012 0.00012 2.07542 A1 2.14342 -0.00036 0.00000 0.00642 0.00521 2.14864 A2 2.12161 0.00101 0.00000 0.02373 0.02294 2.14455 A3 1.31571 -0.00045 0.00000 -0.04435 -0.04355 1.27216 A4 2.01807 -0.00064 0.00000 -0.02971 -0.02828 1.98979 A5 2.38341 0.00015 0.00000 -0.02969 -0.03026 2.35315 A6 2.15093 0.00001 0.00000 0.01183 0.01075 2.16168 A7 2.10808 0.00023 0.00000 -0.00597 -0.00543 2.10265 A8 2.02416 -0.00025 0.00000 -0.00584 -0.00531 2.01885 A9 2.16453 -0.00095 0.00000 -0.01503 -0.01395 2.15058 A10 2.01855 0.00056 0.00000 0.00521 0.00457 2.02312 A11 2.10010 0.00039 0.00000 0.00983 0.00921 2.10931 A12 2.15089 -0.00037 0.00000 -0.02330 -0.02243 2.12846 A13 2.11693 0.00073 0.00000 0.02632 0.02610 2.14303 A14 1.53351 -0.00001 0.00000 -0.03518 -0.03583 1.49768 A15 2.01535 -0.00036 0.00000 -0.00301 -0.00365 2.01170 A16 2.22421 0.00045 0.00000 0.01560 0.01470 2.23891 A17 0.94754 0.00023 0.00000 0.05652 0.05682 1.00437 A18 1.81808 -0.00009 0.00000 -0.10435 -0.10367 1.71441 A19 0.72466 -0.00004 0.00000 -0.00425 -0.00359 0.72107 A20 1.88147 0.00079 0.00000 0.03229 0.03421 1.91568 A21 2.20832 0.00127 0.00000 0.01512 0.01367 2.22200 A22 1.99294 0.00074 0.00000 0.02068 0.01812 2.01106 A23 2.16610 -0.00201 0.00000 -0.05161 -0.05206 2.11404 A24 2.12412 0.00127 0.00000 0.03104 0.03394 2.15806 A25 3.12759 0.00013 0.00000 -0.01322 -0.01410 3.11349 A26 1.56408 -0.00164 0.00000 -0.02150 -0.02133 1.54275 A27 0.65302 -0.00052 0.00000 -0.01299 -0.01307 0.63995 A28 2.52995 -0.00003 0.00000 -0.01795 -0.01781 2.51213 A29 2.15713 -0.00200 0.00000 -0.03573 -0.03550 2.12163 A30 2.12762 0.00174 0.00000 0.03476 0.03432 2.16194 A31 1.99841 0.00026 0.00000 0.00110 0.00113 1.99955 A32 2.31329 0.00060 0.00000 0.02549 0.02557 2.33886 D1 0.00483 -0.00026 0.00000 -0.01349 -0.01456 -0.00973 D2 -3.13236 -0.00030 0.00000 -0.01921 -0.02017 3.13066 D3 3.13191 0.00007 0.00000 0.02375 0.02317 -3.12810 D4 -0.00528 0.00003 0.00000 0.01803 0.01757 0.01229 D5 0.75667 -0.00010 0.00000 0.08050 0.08084 0.83751 D6 -2.38051 -0.00014 0.00000 0.07478 0.07523 -2.30528 D7 0.83586 -0.00003 0.00000 0.04085 0.03895 0.87481 D8 -2.29202 -0.00036 0.00000 0.00526 0.00388 -2.28814 D9 -1.89916 0.00048 0.00000 0.31450 0.31575 -1.58341 D10 2.27657 -0.00059 0.00000 0.33639 0.33484 2.61141 D11 -3.04184 -0.00018 0.00000 -0.08840 -0.08882 -3.13067 D12 0.10043 -0.00030 0.00000 -0.10919 -0.10956 -0.00913 D13 0.09554 -0.00015 0.00000 -0.08294 -0.08347 0.01207 D14 -3.04537 -0.00026 0.00000 -0.10373 -0.10421 3.13361 D15 0.00490 -0.00029 0.00000 -0.02223 -0.02316 -0.01826 D16 -3.14138 -0.00011 0.00000 -0.01930 -0.01958 3.12222 D17 2.35510 0.00008 0.00000 -0.04636 -0.04605 2.30906 D18 -3.13741 -0.00017 0.00000 -0.00052 -0.00144 -3.13884 D19 -0.00051 0.00001 0.00000 0.00240 0.00215 0.00164 D20 -0.78721 0.00020 0.00000 -0.02466 -0.02432 -0.81153 D21 1.78279 0.00011 0.00000 -0.06742 -0.06688 1.71591 D22 -1.35436 -0.00006 0.00000 -0.07027 -0.07029 -1.42465 D23 -0.24982 0.00007 0.00000 0.00186 0.00240 -0.24742 D24 -0.57505 0.00015 0.00000 0.01129 0.01022 -0.56483 D25 1.71952 -0.00010 0.00000 -0.04648 -0.04716 1.67236 D26 -2.87591 -0.00074 0.00000 -0.02182 -0.02125 -2.89716 D27 2.11612 0.00012 0.00000 -0.05294 -0.05197 2.06415 D28 -1.26795 0.00001 0.00000 -0.07853 -0.07724 -1.34519 D29 -1.40989 0.00003 0.00000 -0.03938 -0.03998 -1.44987 D30 1.32763 0.00012 0.00000 -0.05224 -0.05240 1.27523 D31 2.15726 -0.00049 0.00000 -0.03377 -0.03447 2.12279 D32 -1.64973 -0.00019 0.00000 -0.34635 -0.34632 -1.99605 D33 1.48447 0.00007 0.00000 -0.33147 -0.33165 1.15282 D34 0.57516 -0.00064 0.00000 0.01444 0.01335 0.58851 D35 0.28430 0.00003 0.00000 0.01763 0.01676 0.30105 D36 -2.84942 -0.00063 0.00000 -0.00289 -0.00443 -2.85385 D37 -2.84618 -0.00029 0.00000 -0.00225 -0.00202 -2.84821 D38 -3.13705 0.00037 0.00000 0.00093 0.00138 -3.13566 D39 0.01242 -0.00029 0.00000 -0.01959 -0.01981 -0.00739 D40 0.30355 -0.00059 0.00000 -0.01900 -0.01786 0.28569 D41 0.01269 0.00007 0.00000 -0.01581 -0.01445 -0.00177 D42 -3.12103 -0.00059 0.00000 -0.03633 -0.03564 3.12651 D43 -0.29647 0.00043 0.00000 -0.00212 -0.00214 -0.29861 D44 0.19507 -0.00040 0.00000 0.00119 0.00081 0.19588 D45 -2.95387 0.00022 0.00000 0.02049 0.02031 -2.93355 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.273935 0.001800 NO RMS Displacement 0.053638 0.001200 NO Predicted change in Energy=-8.990992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883586 1.249555 -0.241664 2 6 0 -0.990859 0.402209 -0.769877 3 6 0 -0.189639 -0.521355 0.014092 4 6 0 0.704362 -1.351196 -0.524035 5 1 0 -2.089994 1.308852 0.835093 6 1 0 -2.489704 1.932421 -0.850805 7 1 0 -0.825115 0.371974 -1.860989 8 1 0 -0.346508 -0.489006 1.106610 9 1 0 0.876006 -1.396226 -1.602733 10 1 0 1.318576 -2.033599 0.076713 11 6 0 1.965118 1.636746 2.221651 12 1 0 2.102722 2.592061 2.742953 13 1 0 1.056676 1.561199 1.620761 14 6 0 2.859776 0.664120 2.325962 15 1 0 2.731953 -0.292857 1.802919 16 1 0 3.781384 0.741157 2.918324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339390 0.000000 3 C 2.463938 1.452423 0.000000 4 C 3.679825 2.451253 1.333212 0.000000 5 H 1.097965 2.146166 2.763159 4.090416 0.000000 6 H 1.097605 2.143510 3.472659 4.592491 1.841429 7 H 2.124317 1.104043 2.172049 2.663844 3.121942 8 H 2.683850 2.175007 1.104196 2.122899 2.519079 9 H 4.058080 2.722720 2.124881 1.093197 4.696552 10 H 4.597207 3.461700 2.136707 1.097193 4.833784 11 C 4.585888 4.383049 3.764797 4.249246 4.298138 12 H 5.157608 5.167753 4.732331 5.308285 4.781780 13 H 3.494409 3.354222 2.910622 3.634050 3.253074 14 C 5.425396 4.947747 4.006123 4.102412 5.209471 15 H 5.278500 4.578398 3.433339 3.262809 5.172363 16 H 6.506603 6.040862 5.079126 5.069106 6.255814 6 7 8 9 10 6 H 0.000000 7 H 2.495260 0.000000 8 H 3.779957 3.126819 0.000000 9 H 4.793046 2.467193 3.107752 0.000000 10 H 5.576074 3.759906 2.493784 1.850041 0.000000 11 C 5.419673 5.104214 3.332529 5.001100 4.300025 12 H 5.868611 5.890442 4.262548 6.024637 5.396337 13 H 4.338578 4.132551 2.537049 4.378346 3.921129 14 C 6.349596 5.585188 3.618946 4.859527 3.835636 15 H 6.265766 5.149656 3.162316 4.032422 2.829771 16 H 7.412961 6.648155 4.672804 5.783561 4.673269 11 12 13 14 15 11 C 0.000000 12 H 1.096958 0.000000 13 H 1.091807 1.848297 0.000000 14 C 1.325630 2.112811 2.133829 0.000000 15 H 2.118193 3.098765 2.505446 1.098051 0.000000 16 H 2.141555 2.504897 3.127327 1.098267 1.847868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177444 -1.452947 -0.109024 2 6 0 -1.922273 -0.196930 0.279918 3 6 0 -0.949029 0.667641 -0.364167 4 6 0 -0.696451 1.912345 0.041257 5 1 0 -1.673513 -1.931663 -0.958972 6 1 0 -2.925718 -2.088306 0.382037 7 1 0 -2.462592 0.245032 1.135276 8 1 0 -0.400634 0.227007 -1.215256 9 1 0 -1.226676 2.365399 0.883090 10 1 0 0.053086 2.553268 -0.439622 11 6 0 2.381085 -1.016159 0.134680 12 1 0 2.940536 -1.945784 0.296327 13 1 0 1.295462 -1.126611 0.099125 14 6 0 3.005866 0.145647 0.003722 15 1 0 2.452751 1.081208 -0.152815 16 1 0 4.096770 0.262875 0.052489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1310346 1.4244662 1.0952829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0177224715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002388 -0.000816 0.001466 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.742132828819E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002852428 -0.005211422 -0.001081681 2 6 -0.004984502 0.003787921 0.002448807 3 6 -0.001696764 0.004090806 0.001956565 4 6 0.000297945 -0.000918939 0.000692302 5 1 0.001333099 -0.000578775 0.000351782 6 1 0.001512830 -0.000347802 -0.001348714 7 1 -0.000074890 0.000254833 -0.000218762 8 1 -0.000279952 -0.000146431 0.000149289 9 1 0.001492706 -0.000920939 -0.003605809 10 1 -0.000507618 0.000111402 0.000576562 11 6 0.006375655 0.002280845 0.004715510 12 1 -0.001566111 0.002339271 0.000221680 13 1 -0.003498817 -0.001304647 -0.002345233 14 6 -0.000745465 -0.002750797 -0.002747072 15 1 0.000667036 -0.001578961 -0.000053052 16 1 -0.001177581 0.000893636 0.000287826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006375655 RMS 0.002265129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008173154 RMS 0.001231624 Search for a saddle point. Step number 81 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00889 -0.00133 0.00056 0.00527 0.00677 Eigenvalues --- 0.00978 0.01444 0.01535 0.01804 0.01880 Eigenvalues --- 0.02020 0.02276 0.02501 0.02637 0.03115 Eigenvalues --- 0.03482 0.03765 0.04250 0.05120 0.05215 Eigenvalues --- 0.05941 0.06189 0.06649 0.07737 0.09230 Eigenvalues --- 0.10418 0.12110 0.12303 0.19354 0.24685 Eigenvalues --- 0.25663 0.29683 0.34916 0.35405 0.36272 Eigenvalues --- 0.36604 0.36702 0.36847 0.45858 0.70909 Eigenvalues --- 0.75216 0.83021 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 A5 1 0.38745 0.34942 0.26628 0.25046 -0.22442 D5 D17 D26 D20 D8 1 0.22379 -0.20327 0.17392 -0.17170 0.17033 RFO step: Lambda0=2.817521338D-05 Lambda=-1.74738490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00457180 RMS(Int)= 0.07183465 Iteration 2 RMS(Cart)= 0.00281323 RMS(Int)= 0.06756633 Iteration 3 RMS(Cart)= 0.00259114 RMS(Int)= 0.06321687 Iteration 4 RMS(Cart)= 0.00239185 RMS(Int)= 0.05857757 Iteration 5 RMS(Cart)= 0.00221179 RMS(Int)= 0.05290868 Iteration 6 RMS(Cart)= 0.00204796 RMS(Int)= 0.02438891 New curvilinear step failed, DQL= 6.25D+00 SP=-1.15D-01. ITry= 1 IFail=1 DXMaxC= 6.29D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00411616 RMS(Int)= 0.06434178 Iteration 2 RMS(Cart)= 0.00253231 RMS(Int)= 0.06030664 Iteration 3 RMS(Cart)= 0.00233300 RMS(Int)= 0.05626061 Iteration 4 RMS(Cart)= 0.00215401 RMS(Int)= 0.05211189 Iteration 5 RMS(Cart)= 0.00199233 RMS(Int)= 0.04765763 Iteration 6 RMS(Cart)= 0.00179202 RMS(Int)= 0.04259369 Iteration 7 RMS(Cart)= 0.00156302 RMS(Int)= 0.02674465 New curvilinear step failed, DQL= 6.26D+00 SP=-9.35D-02. ITry= 2 IFail=1 DXMaxC= 6.28D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00366055 RMS(Int)= 0.05683544 Iteration 2 RMS(Cart)= 0.00226043 RMS(Int)= 0.05299908 Iteration 3 RMS(Cart)= 0.00208156 RMS(Int)= 0.04919460 Iteration 4 RMS(Cart)= 0.00189755 RMS(Int)= 0.04548789 Iteration 5 RMS(Cart)= 0.00169491 RMS(Int)= 0.04199123 Iteration 6 RMS(Cart)= 0.00149934 RMS(Int)= 0.03870275 Iteration 7 RMS(Cart)= 0.00128328 RMS(Int)= 0.03570782 Iteration 8 RMS(Cart)= 0.00110508 RMS(Int)= 0.03263418 New curvilinear step failed, DQL= 6.26D+00 SP=-6.89D-02. ITry= 3 IFail=1 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00320500 RMS(Int)= 0.04931736 Iteration 2 RMS(Cart)= 0.00197933 RMS(Int)= 0.04572621 Iteration 3 RMS(Cart)= 0.00175625 RMS(Int)= 0.04244472 Iteration 4 RMS(Cart)= 0.00155879 RMS(Int)= 0.03946266 Iteration 5 RMS(Cart)= 0.00134316 RMS(Int)= 0.03690571 Iteration 6 RMS(Cart)= 0.00117304 RMS(Int)= 0.03467486 Iteration 7 RMS(Cart)= 0.00103541 RMS(Int)= 0.03269880 Iteration 8 RMS(Cart)= 0.00092172 RMS(Int)= 0.03092273 Iteration 9 RMS(Cart)= 0.00082607 RMS(Int)= 0.02930033 Iteration 10 RMS(Cart)= 0.00074408 RMS(Int)= 0.02778508 Iteration 11 RMS(Cart)= 0.00067244 RMS(Int)= 0.02631081 Iteration 12 RMS(Cart)= 0.00060755 RMS(Int)= 0.02469788 New curvilinear step failed, DQL= 6.27D+00 SP=-6.94D-02. ITry= 4 IFail=1 DXMaxC= 6.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00276331 RMS(Int)= 0.04190719 Iteration 2 RMS(Cart)= 0.00157566 RMS(Int)= 0.03901044 Iteration 3 RMS(Cart)= 0.00135041 RMS(Int)= 0.03655126 Iteration 4 RMS(Cart)= 0.00117596 RMS(Int)= 0.03442580 Iteration 5 RMS(Cart)= 0.00103689 RMS(Int)= 0.03256290 Iteration 6 RMS(Cart)= 0.00092352 RMS(Int)= 0.03091157 Iteration 7 RMS(Cart)= 0.00082939 RMS(Int)= 0.02943397 Iteration 8 RMS(Cart)= 0.00075010 RMS(Int)= 0.02810122 Iteration 9 RMS(Cart)= 0.00068245 RMS(Int)= 0.02689070 Iteration 10 RMS(Cart)= 0.00062413 RMS(Int)= 0.02578438 Iteration 11 RMS(Cart)= 0.00057337 RMS(Int)= 0.02476756 Iteration 12 RMS(Cart)= 0.00052884 RMS(Int)= 0.02382802 Iteration 13 RMS(Cart)= 0.00048948 RMS(Int)= 0.02295540 Iteration 14 RMS(Cart)= 0.00045445 RMS(Int)= 0.02214065 Iteration 15 RMS(Cart)= 0.00042306 RMS(Int)= 0.02137556 Iteration 16 RMS(Cart)= 0.00039476 RMS(Int)= 0.02065214 Iteration 17 RMS(Cart)= 0.00036906 RMS(Int)= 0.01996181 Iteration 18 RMS(Cart)= 0.00034552 RMS(Int)= 0.01929347 Iteration 19 RMS(Cart)= 0.00032371 RMS(Int)= 0.01862841 Iteration 20 RMS(Cart)= 0.00030307 RMS(Int)= 0.01791822 New curvilinear step failed, DQL= 6.27D+00 SP=-6.85D-02. ITry= 5 IFail=1 DXMaxC= 6.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00232102 RMS(Int)= 0.03484215 Iteration 2 RMS(Cart)= 0.00112671 RMS(Int)= 0.03283628 Iteration 3 RMS(Cart)= 0.00098654 RMS(Int)= 0.03109185 Iteration 4 RMS(Cart)= 0.00087445 RMS(Int)= 0.02955440 Iteration 5 RMS(Cart)= 0.00078282 RMS(Int)= 0.02818473 Iteration 6 RMS(Cart)= 0.00070655 RMS(Int)= 0.02695372 Iteration 7 RMS(Cart)= 0.00064210 RMS(Int)= 0.02583912 Iteration 8 RMS(Cart)= 0.00058697 RMS(Int)= 0.02482354 Iteration 9 RMS(Cart)= 0.00053931 RMS(Int)= 0.02389313 Iteration 10 RMS(Cart)= 0.00049774 RMS(Int)= 0.02303666 Iteration 11 RMS(Cart)= 0.00046118 RMS(Int)= 0.02224493 Iteration 12 RMS(Cart)= 0.00042882 RMS(Int)= 0.02151029 Iteration 13 RMS(Cart)= 0.00040000 RMS(Int)= 0.02082631 Iteration 14 RMS(Cart)= 0.00037418 RMS(Int)= 0.02018755 Iteration 15 RMS(Cart)= 0.00035094 RMS(Int)= 0.01958935 Iteration 16 RMS(Cart)= 0.00032992 RMS(Int)= 0.01902770 Iteration 17 RMS(Cart)= 0.00031085 RMS(Int)= 0.01849913 Iteration 18 RMS(Cart)= 0.00029347 RMS(Int)= 0.01800060 Iteration 19 RMS(Cart)= 0.00027758 RMS(Int)= 0.01752945 Iteration 20 RMS(Cart)= 0.00026301 RMS(Int)= 0.01708333 Iteration 21 RMS(Cart)= 0.00024960 RMS(Int)= 0.01666016 Iteration 22 RMS(Cart)= 0.00023724 RMS(Int)= 0.01625809 Iteration 23 RMS(Cart)= 0.00022580 RMS(Int)= 0.01587546 Iteration 24 RMS(Cart)= 0.00021520 RMS(Int)= 0.01551076 Iteration 25 RMS(Cart)= 0.00020535 RMS(Int)= 0.01516266 Iteration 26 RMS(Cart)= 0.00019618 RMS(Int)= 0.01482993 Iteration 27 RMS(Cart)= 0.00018763 RMS(Int)= 0.01451146 Iteration 28 RMS(Cart)= 0.00017963 RMS(Int)= 0.01420622 Iteration 29 RMS(Cart)= 0.00017215 RMS(Int)= 0.01391327 Iteration 30 RMS(Cart)= 0.00016512 RMS(Int)= 0.01363172 Iteration 31 RMS(Cart)= 0.00015852 RMS(Int)= 0.01336077 Iteration 32 RMS(Cart)= 0.00015231 RMS(Int)= 0.01309962 Iteration 33 RMS(Cart)= 0.00014645 RMS(Int)= 0.01284751 Iteration 34 RMS(Cart)= 0.00014091 RMS(Int)= 0.01260369 Iteration 35 RMS(Cart)= 0.00013567 RMS(Int)= 0.01236739 Iteration 36 RMS(Cart)= 0.00013070 RMS(Int)= 0.01213776 Iteration 37 RMS(Cart)= 0.00012597 RMS(Int)= 0.01191385 Iteration 38 RMS(Cart)= 0.00012147 RMS(Int)= 0.01169445 Iteration 39 RMS(Cart)= 0.00011715 RMS(Int)= 0.01147783 Iteration 40 RMS(Cart)= 0.00011300 RMS(Int)= 0.01126117 Iteration 41 RMS(Cart)= 0.00004982 RMS(Int)= 0.01117476 New curvilinear step failed, DQL= 6.28D+00 SP=-6.79D-02. ITry= 6 IFail=1 DXMaxC= 6.22D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00185681 RMS(Int)= 0.02796257 Iteration 2 RMS(Cart)= 0.00086391 RMS(Int)= 0.02644621 Iteration 3 RMS(Cart)= 0.00074998 RMS(Int)= 0.02513798 Iteration 4 RMS(Cart)= 0.00066054 RMS(Int)= 0.02399165 Iteration 5 RMS(Cart)= 0.00058867 RMS(Int)= 0.02297442 Iteration 6 RMS(Cart)= 0.00052975 RMS(Int)= 0.02206235 Iteration 7 RMS(Cart)= 0.00048067 RMS(Int)= 0.02123741 Iteration 8 RMS(Cart)= 0.00043911 RMS(Int)= 0.02048591 Iteration 9 RMS(Cart)= 0.00040353 RMS(Int)= 0.01979702 Iteration 10 RMS(Cart)= 0.00037273 RMS(Int)= 0.01916212 Iteration 11 RMS(Cart)= 0.00034582 RMS(Int)= 0.01857423 Iteration 12 RMS(Cart)= 0.00032212 RMS(Int)= 0.01802764 Iteration 13 RMS(Cart)= 0.00030110 RMS(Int)= 0.01751757 Iteration 14 RMS(Cart)= 0.00028232 RMS(Int)= 0.01704004 Iteration 15 RMS(Cart)= 0.00026547 RMS(Int)= 0.01659167 Iteration 16 RMS(Cart)= 0.00025025 RMS(Int)= 0.01616956 Iteration 17 RMS(Cart)= 0.00023645 RMS(Int)= 0.01577121 Iteration 18 RMS(Cart)= 0.00022388 RMS(Int)= 0.01539448 Iteration 19 RMS(Cart)= 0.00021239 RMS(Int)= 0.01503746 Iteration 20 RMS(Cart)= 0.00020185 RMS(Int)= 0.01469851 Iteration 21 RMS(Cart)= 0.00019215 RMS(Int)= 0.01437616 Iteration 22 RMS(Cart)= 0.00018319 RMS(Int)= 0.01406910 Iteration 23 RMS(Cart)= 0.00017491 RMS(Int)= 0.01377620 Iteration 24 RMS(Cart)= 0.00016722 RMS(Int)= 0.01349640 Iteration 25 RMS(Cart)= 0.00016006 RMS(Int)= 0.01322878 Iteration 26 RMS(Cart)= 0.00015339 RMS(Int)= 0.01297249 Iteration 27 RMS(Cart)= 0.00014716 RMS(Int)= 0.01272679 Iteration 28 RMS(Cart)= 0.00014133 RMS(Int)= 0.01249099 Iteration 29 RMS(Cart)= 0.00013587 RMS(Int)= 0.01226444 Iteration 30 RMS(Cart)= 0.00013074 RMS(Int)= 0.01204660 Iteration 31 RMS(Cart)= 0.00012591 RMS(Int)= 0.01183692 Iteration 32 RMS(Cart)= 0.00012136 RMS(Int)= 0.01163494 Iteration 33 RMS(Cart)= 0.00011706 RMS(Int)= 0.01144021 Iteration 34 RMS(Cart)= 0.00011301 RMS(Int)= 0.01125232 Iteration 35 RMS(Cart)= 0.00010917 RMS(Int)= 0.01107091 Iteration 36 RMS(Cart)= 0.00010554 RMS(Int)= 0.01089562 Iteration 37 RMS(Cart)= 0.00010210 RMS(Int)= 0.01072613 Iteration 38 RMS(Cart)= 0.00009883 RMS(Int)= 0.01056215 Iteration 39 RMS(Cart)= 0.00009572 RMS(Int)= 0.01040339 Iteration 40 RMS(Cart)= 0.00009276 RMS(Int)= 0.01024961 Iteration 41 RMS(Cart)= 0.00008995 RMS(Int)= 0.01010055 Iteration 42 RMS(Cart)= 0.00008727 RMS(Int)= 0.00995599 Iteration 43 RMS(Cart)= 0.00008471 RMS(Int)= 0.00981573 Iteration 44 RMS(Cart)= 0.00008226 RMS(Int)= 0.00967957 Iteration 45 RMS(Cart)= 0.00007993 RMS(Int)= 0.00954732 Iteration 46 RMS(Cart)= 0.00007770 RMS(Int)= 0.00941881 Iteration 47 RMS(Cart)= 0.00007556 RMS(Int)= 0.00929388 Iteration 48 RMS(Cart)= 0.00007352 RMS(Int)= 0.00917237 Iteration 49 RMS(Cart)= 0.00007156 RMS(Int)= 0.00905414 Iteration 50 RMS(Cart)= 0.00006968 RMS(Int)= 0.00893906 Iteration 51 RMS(Cart)= 0.00006787 RMS(Int)= 0.00882699 Iteration 52 RMS(Cart)= 0.00006614 RMS(Int)= 0.00871781 Iteration 53 RMS(Cart)= 0.00006447 RMS(Int)= 0.00861142 Iteration 54 RMS(Cart)= 0.00006287 RMS(Int)= 0.00850770 Iteration 55 RMS(Cart)= 0.00006133 RMS(Int)= 0.00840654 Iteration 56 RMS(Cart)= 0.00005985 RMS(Int)= 0.00830786 Iteration 57 RMS(Cart)= 0.00005843 RMS(Int)= 0.00821156 Iteration 58 RMS(Cart)= 0.00005705 RMS(Int)= 0.00811755 Iteration 59 RMS(Cart)= 0.00005573 RMS(Int)= 0.00802574 Iteration 60 RMS(Cart)= 0.00005445 RMS(Int)= 0.00793607 Iteration 61 RMS(Cart)= 0.00005321 RMS(Int)= 0.00784845 Iteration 62 RMS(Cart)= 0.00005202 RMS(Int)= 0.00776281 Iteration 63 RMS(Cart)= 0.00005087 RMS(Int)= 0.00767909 Iteration 64 RMS(Cart)= 0.00004976 RMS(Int)= 0.00759721 Iteration 65 RMS(Cart)= 0.00004868 RMS(Int)= 0.00751713 Iteration 66 RMS(Cart)= 0.00004765 RMS(Int)= 0.00743876 Iteration 67 RMS(Cart)= 0.00004664 RMS(Int)= 0.00736207 Iteration 68 RMS(Cart)= 0.00004567 RMS(Int)= 0.00728700 Iteration 69 RMS(Cart)= 0.00004472 RMS(Int)= 0.00721349 Iteration 70 RMS(Cart)= 0.00004381 RMS(Int)= 0.00714149 Iteration 71 RMS(Cart)= 0.00004293 RMS(Int)= 0.00707096 Iteration 72 RMS(Cart)= 0.00004207 RMS(Int)= 0.00700186 Iteration 73 RMS(Cart)= 0.00004124 RMS(Int)= 0.00693413 Iteration 74 RMS(Cart)= 0.00004043 RMS(Int)= 0.00686774 Iteration 75 RMS(Cart)= 0.00003965 RMS(Int)= 0.00680264 Iteration 76 RMS(Cart)= 0.00003889 RMS(Int)= 0.00673880 Iteration 77 RMS(Cart)= 0.00003815 RMS(Int)= 0.00667619 Iteration 78 RMS(Cart)= 0.00003744 RMS(Int)= 0.00661476 Iteration 79 RMS(Cart)= 0.00003674 RMS(Int)= 0.00655448 Iteration 80 RMS(Cart)= 0.00003607 RMS(Int)= 0.00649532 Iteration 81 RMS(Cart)= 0.00003541 RMS(Int)= 0.00643725 Iteration 82 RMS(Cart)= 0.00003477 RMS(Int)= 0.00638023 Iteration 83 RMS(Cart)= 0.00003415 RMS(Int)= 0.00632424 Iteration 84 RMS(Cart)= 0.00003354 RMS(Int)= 0.00626925 Iteration 85 RMS(Cart)= 0.00003295 RMS(Int)= 0.00621524 Iteration 86 RMS(Cart)= 0.00003238 RMS(Int)= 0.00616217 Iteration 87 RMS(Cart)= 0.00003182 RMS(Int)= 0.00611002 Iteration 88 RMS(Cart)= 0.00003128 RMS(Int)= 0.00605877 Iteration 89 RMS(Cart)= 0.00003075 RMS(Int)= 0.00600839 Iteration 90 RMS(Cart)= 0.00003024 RMS(Int)= 0.00595886 Iteration 91 RMS(Cart)= 0.00002973 RMS(Int)= 0.00591016 Iteration 92 RMS(Cart)= 0.00002924 RMS(Int)= 0.00586227 Iteration 93 RMS(Cart)= 0.00002876 RMS(Int)= 0.00581517 Iteration 94 RMS(Cart)= 0.00002830 RMS(Int)= 0.00576884 Iteration 95 RMS(Cart)= 0.00002784 RMS(Int)= 0.00572325 Iteration 96 RMS(Cart)= 0.00002740 RMS(Int)= 0.00567840 Iteration 97 RMS(Cart)= 0.00002697 RMS(Int)= 0.00563426 Iteration 98 RMS(Cart)= 0.00002654 RMS(Int)= 0.00559081 Iteration 99 RMS(Cart)= 0.00002613 RMS(Int)= 0.00554804 Iteration100 RMS(Cart)= 0.00002573 RMS(Int)= 0.00550594 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 5.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00274352 RMS(Int)= 0.01820723 Iteration 2 RMS(Cart)= 0.00238649 RMS(Int)= 0.01370072 Iteration 3 RMS(Cart)= 0.00214392 RMS(Int)= 0.00978078 Iteration 4 RMS(Cart)= 0.00195253 RMS(Int)= 0.00635416 Iteration 5 RMS(Cart)= 0.00176563 RMS(Int)= 0.00346118 Iteration 6 RMS(Cart)= 0.00153161 RMS(Int)= 0.00131542 Iteration 7 RMS(Cart)= 0.00113658 RMS(Int)= 0.00036244 Iteration 8 RMS(Cart)= 0.00023826 RMS(Int)= 0.00027463 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00027446 Iteration 10 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027446 ITry= 8 IFail=0 DXMaxC= 5.41D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53108 -0.00817 0.00000 -0.01501 -0.00440 2.52668 R2 2.07485 0.00030 0.00000 -0.00487 -0.00172 2.07314 R3 2.07417 -0.00030 0.00000 -0.00066 -0.00020 2.07397 R4 6.60348 -0.00030 0.00000 -0.00633 -0.00211 6.60136 R5 2.74468 -0.00132 0.00000 -0.00232 -0.00056 2.74412 R6 2.08634 0.00020 0.00000 0.00176 0.00053 2.08687 R7 2.51941 0.00328 0.00000 0.00911 0.00284 2.52224 R8 2.08663 0.00018 0.00000 0.00006 0.00002 2.08665 R9 2.06584 0.00308 0.00000 0.01611 0.00485 2.07069 R10 2.07339 -0.00004 0.00000 -0.00033 -0.00010 2.07329 R11 6.16581 -0.00054 0.00000 0.01652 0.00508 6.17089 R12 8.12230 0.00118 0.00000 0.10858 0.03225 8.15455 R13 6.14742 -0.00133 0.00000 0.03132 0.00980 6.15722 R14 9.18318 0.00087 0.00000 0.03514 0.01057 9.19374 R15 2.07295 0.00195 0.00000 0.00446 0.00134 2.07429 R16 2.06322 0.00274 0.00000 0.04655 0.01414 2.07736 R17 2.50508 0.00091 0.00000 0.00009 -0.00011 2.50497 R18 2.07502 0.00066 0.00000 0.00454 0.00142 2.07644 R19 2.07542 -0.00077 0.00000 -0.00174 -0.00052 2.07490 A1 2.14864 -0.00002 0.00000 -0.01611 -0.00486 2.14377 A2 2.14455 -0.00136 0.00000 -0.01759 -0.00530 2.13925 A3 1.27216 0.00044 0.00000 -0.01906 -0.00633 1.26584 A4 1.98979 0.00139 0.00000 0.03475 0.01036 2.00015 A5 2.35315 -0.00027 0.00000 -0.05574 -0.01655 2.33660 A6 2.16168 -0.00067 0.00000 -0.00038 -0.00021 2.16147 A7 2.10265 0.00006 0.00000 -0.00113 -0.00029 2.10236 A8 2.01885 0.00061 0.00000 0.00152 0.00050 2.01935 A9 2.15058 -0.00055 0.00000 0.00502 0.00165 2.15223 A10 2.02312 0.00021 0.00000 -0.00034 -0.00020 2.02292 A11 2.10931 0.00035 0.00000 -0.00403 -0.00131 2.10800 A12 2.12846 0.00044 0.00000 0.02293 0.00685 2.13531 A13 2.14303 -0.00062 0.00000 -0.00862 -0.00258 2.14045 A14 1.49768 0.00051 0.00000 -0.03943 -0.01178 1.48590 A15 2.01170 0.00018 0.00000 -0.01431 -0.00427 2.00743 A16 2.23891 -0.00057 0.00000 -0.01942 -0.00585 2.23306 A17 1.00437 -0.00053 0.00000 0.05091 0.01525 1.01961 A18 1.71441 0.00061 0.00000 -0.03118 -0.00937 1.70504 A19 0.72107 0.00018 0.00000 0.01506 0.00453 0.72560 A20 1.91568 -0.00056 0.00000 -0.01511 -0.00525 1.91043 A21 2.22200 -0.00226 0.00000 -0.05513 -0.01623 2.20577 A22 2.01106 -0.00075 0.00000 -0.01222 -0.00261 2.00845 A23 2.11404 0.00282 0.00000 0.07574 0.02306 2.13710 A24 2.15806 -0.00208 0.00000 -0.06320 -0.02045 2.13761 A25 3.11349 -0.00029 0.00000 0.07800 0.02388 3.13737 A26 1.54275 0.00100 0.00000 0.04827 0.01415 1.55690 A27 0.63995 0.00047 0.00000 -0.01903 -0.00567 0.63428 A28 2.51213 0.00046 0.00000 -0.01628 -0.00474 2.50739 A29 2.12163 0.00137 0.00000 0.02200 0.00630 2.12794 A30 2.16194 -0.00150 0.00000 -0.02370 -0.00692 2.15502 A31 1.99955 0.00013 0.00000 0.00202 0.00068 2.00023 A32 2.33886 -0.00065 0.00000 0.02438 0.00726 2.34611 D1 -0.00973 0.00045 0.00000 0.01424 0.00432 -0.00541 D2 3.13066 0.00032 0.00000 0.02324 0.00711 3.13777 D3 -3.12810 -0.00011 0.00000 -0.04555 -0.01375 3.14134 D4 0.01229 -0.00023 0.00000 -0.03655 -0.01096 0.00134 D5 0.83751 0.00020 0.00000 0.03606 0.01065 0.84816 D6 -2.30528 0.00008 0.00000 0.04506 0.01345 -2.29183 D7 0.87481 0.00009 0.00000 0.02078 0.00606 0.88086 D8 -2.28814 0.00056 0.00000 0.07517 0.02263 -2.26551 D9 -1.58341 -0.00066 0.00000 0.30576 0.09175 -1.49167 D10 2.61141 0.00090 0.00000 0.36108 0.10834 2.71975 D11 -3.13067 -0.00051 0.00000 -0.10639 -0.03178 3.12074 D12 -0.00913 0.00025 0.00000 -0.07012 -0.02092 -0.03005 D13 0.01207 -0.00039 0.00000 -0.11499 -0.03445 -0.02238 D14 3.13361 0.00037 0.00000 -0.07873 -0.02359 3.11002 D15 -0.01826 0.00083 0.00000 0.03384 0.01019 -0.00807 D16 3.12222 0.00091 0.00000 0.02812 0.00846 3.13068 D17 2.30906 0.00072 0.00000 -0.01084 -0.00324 2.30582 D18 -3.13884 0.00003 0.00000 -0.00420 -0.00120 -3.14004 D19 0.00164 0.00012 0.00000 -0.00993 -0.00293 -0.00129 D20 -0.81153 -0.00008 0.00000 -0.04888 -0.01463 -0.82616 D21 1.71591 0.00059 0.00000 -0.04714 -0.01411 1.70180 D22 -1.42465 0.00051 0.00000 -0.04182 -0.01251 -1.43716 D23 -0.24742 -0.00016 0.00000 0.01071 0.00318 -0.24424 D24 -0.56483 -0.00050 0.00000 0.01678 0.00493 -0.55989 D25 1.67236 0.00029 0.00000 0.00084 0.00032 1.67267 D26 -2.89716 0.00046 0.00000 0.02730 0.00816 -2.88900 D27 2.06415 -0.00045 0.00000 -0.06917 -0.02082 2.04333 D28 -1.34519 0.00006 0.00000 -0.03308 -0.01029 -1.35549 D29 -1.44987 0.00008 0.00000 0.02327 0.00699 -1.44288 D30 1.27523 0.00008 0.00000 -0.00334 -0.00099 1.27424 D31 2.12279 0.00056 0.00000 -0.00489 -0.00147 2.12131 D32 -1.99605 0.00027 0.00000 -0.31828 -0.09579 -2.09184 D33 1.15282 -0.00001 0.00000 -0.36809 -0.11009 1.04273 D34 0.58851 0.00003 0.00000 -0.02123 -0.00605 0.58246 D35 0.30105 -0.00040 0.00000 -0.03545 -0.01025 0.29080 D36 -2.85385 0.00021 0.00000 -0.00424 -0.00090 -2.85476 D37 -2.84821 0.00002 0.00000 0.00321 0.00086 -2.84735 D38 -3.13566 -0.00041 0.00000 -0.01101 -0.00334 -3.13900 D39 -0.00739 0.00020 0.00000 0.02021 0.00601 -0.00138 D40 0.28569 0.00031 0.00000 0.05546 0.01609 0.30178 D41 -0.00177 -0.00013 0.00000 0.04124 0.01189 0.01012 D42 3.12651 0.00049 0.00000 0.07245 0.02124 -3.13544 D43 -0.29861 -0.00036 0.00000 -0.01378 -0.00416 -0.30277 D44 0.19588 0.00010 0.00000 0.02667 0.00790 0.20378 D45 -2.93355 -0.00045 0.00000 -0.00162 -0.00062 -2.93417 Item Value Threshold Converged? Maximum Force 0.008173 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.054053 0.001800 NO RMS Displacement 0.013901 0.001200 NO Predicted change in Energy=-3.901942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884858 1.243606 -0.238259 2 6 0 -0.981620 0.410997 -0.766143 3 6 0 -0.186081 -0.519694 0.014628 4 6 0 0.696410 -1.362589 -0.525926 5 1 0 -2.099688 1.284053 0.836797 6 1 0 -2.474926 1.939203 -0.848563 7 1 0 -0.799108 0.400578 -1.855230 8 1 0 -0.343474 -0.490362 1.107165 9 1 0 0.874050 -1.412209 -1.606053 10 1 0 1.299071 -2.054409 0.075657 11 6 0 1.969654 1.647983 2.225672 12 1 0 2.095602 2.608938 2.741008 13 1 0 1.048015 1.553943 1.633915 14 6 0 2.859685 0.669909 2.317138 15 1 0 2.726030 -0.287921 1.795539 16 1 0 3.782405 0.744029 2.907629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337064 0.000000 3 C 2.461508 1.452126 0.000000 4 C 3.679395 2.453384 1.334713 0.000000 5 H 1.097056 2.140495 2.755241 4.084101 0.000000 6 H 1.097500 2.138263 3.468441 4.589476 1.846743 7 H 2.122297 1.104323 2.172342 2.666905 3.117538 8 H 2.681916 2.174618 1.104206 2.123470 2.511162 9 H 4.066422 2.733686 2.132385 1.095761 4.698985 10 H 4.594872 3.462428 2.136528 1.097140 4.824544 11 C 4.592575 4.380766 3.772895 4.272702 4.315202 12 H 5.155989 5.157553 4.735775 5.329505 4.793933 13 H 3.493292 3.344551 2.906037 3.646189 3.258262 14 C 5.419397 4.932472 3.999175 4.110209 5.211905 15 H 5.267086 4.560413 3.421368 3.265497 5.165060 16 H 6.501081 6.025234 5.071028 5.074495 6.259312 6 7 8 9 10 6 H 0.000000 7 H 2.487792 0.000000 8 H 3.777664 3.126846 0.000000 9 H 4.798061 2.479465 3.113474 0.000000 10 H 5.571909 3.762664 2.491628 1.849651 0.000000 11 C 5.412026 5.086829 3.342774 5.024663 4.333584 12 H 5.850068 5.863583 4.268980 6.046383 5.430043 13 H 4.326920 4.112937 2.528416 4.396101 3.938451 14 C 6.331733 5.555894 3.615313 4.865119 3.857676 15 H 6.245102 5.121401 3.152253 4.032949 2.848629 16 H 7.395377 6.617631 4.667790 5.786295 4.692363 11 12 13 14 15 11 C 0.000000 12 H 1.097666 0.000000 13 H 1.099290 1.853675 0.000000 14 C 1.325574 2.126810 2.128487 0.000000 15 H 2.122461 3.111775 2.496861 1.098803 0.000000 16 H 2.137349 2.520110 3.123331 1.097991 1.848672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172969 -1.456558 -0.115270 2 6 0 -1.911207 -0.208911 0.287965 3 6 0 -0.949663 0.665404 -0.359860 4 6 0 -0.713281 1.917444 0.037604 5 1 0 -1.679086 -1.918337 -0.979197 6 1 0 -2.904420 -2.099726 0.390516 7 1 0 -2.434494 0.218431 1.161509 8 1 0 -0.401963 0.230961 -1.214586 9 1 0 -1.240566 2.373583 0.882945 10 1 0 0.023212 2.565248 -0.453970 11 6 0 2.391730 -1.016140 0.132319 12 1 0 2.942955 -1.951734 0.292581 13 1 0 1.299069 -1.122891 0.076329 14 6 0 2.999797 0.155075 0.007198 15 1 0 2.439198 1.086838 -0.150644 16 1 0 4.089650 0.279745 0.054783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1083709 1.4262707 1.0953877 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9968797108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000828 -0.000354 -0.001784 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739705569800E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002209536 -0.002644518 -0.000537609 2 6 -0.002202875 0.001764477 0.000725649 3 6 -0.000705426 0.001566376 0.000569830 4 6 -0.000411521 0.000370474 0.000196501 5 1 0.000330243 -0.000220723 0.000782035 6 1 0.000641621 -0.000412100 -0.000747272 7 1 -0.000047625 0.000018503 -0.000142259 8 1 -0.000087818 -0.000045959 0.000149025 9 1 0.000616362 -0.000415529 -0.001731172 10 1 -0.000394054 0.000146527 0.000668456 11 6 0.000334971 0.000407494 0.001436183 12 1 -0.000492208 0.000640489 -0.000192056 13 1 0.000176378 0.000247334 -0.000232266 14 6 0.000005179 -0.001410832 -0.000988092 15 1 0.000412268 -0.000650127 0.000084318 16 1 -0.000385030 0.000638115 -0.000041270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644518 RMS 0.000886421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004093394 RMS 0.000570299 Search for a saddle point. Step number 82 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00912 -0.00292 0.00078 0.00571 0.00755 Eigenvalues --- 0.01002 0.01457 0.01602 0.01811 0.01880 Eigenvalues --- 0.02014 0.02289 0.02500 0.02663 0.03120 Eigenvalues --- 0.03479 0.03777 0.04256 0.05136 0.05242 Eigenvalues --- 0.06028 0.06192 0.06656 0.07921 0.09196 Eigenvalues --- 0.10392 0.12109 0.12303 0.19369 0.24668 Eigenvalues --- 0.25670 0.29681 0.34918 0.35405 0.36281 Eigenvalues --- 0.36605 0.36722 0.36854 0.45865 0.70853 Eigenvalues --- 0.75268 0.83033 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 -0.39048 -0.34589 -0.27017 -0.25590 -0.23189 A5 D17 A25 D26 D20 1 0.22965 0.20004 0.17273 -0.16983 0.16714 RFO step: Lambda0=7.974875460D-06 Lambda=-2.92074637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02315101 RMS(Int)= 0.07253289 Iteration 2 RMS(Cart)= 0.00408053 RMS(Int)= 0.03441745 Iteration 3 RMS(Cart)= 0.00355700 RMS(Int)= 0.00396056 Iteration 4 RMS(Cart)= 0.00073400 RMS(Int)= 0.00381230 Iteration 5 RMS(Cart)= 0.00003465 RMS(Int)= 0.00381221 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00381221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52668 -0.00409 0.00000 -0.00824 -0.00985 2.51683 R2 2.07314 0.00066 0.00000 0.01267 0.01614 2.08927 R3 2.07397 -0.00019 0.00000 0.00159 0.00159 2.07556 R4 6.60136 0.00007 0.00000 0.03292 0.03792 6.63929 R5 2.74412 -0.00118 0.00000 -0.00491 -0.00699 2.73713 R6 2.08687 0.00013 0.00000 -0.00075 -0.00075 2.08611 R7 2.52224 0.00054 0.00000 -0.00197 -0.00351 2.51873 R8 2.08665 0.00016 0.00000 0.00006 0.00006 2.08671 R9 2.07069 0.00152 0.00000 0.00831 0.00836 2.07905 R10 2.07329 0.00006 0.00000 0.00086 0.00086 2.07416 R11 6.17089 -0.00016 0.00000 0.02737 0.02612 6.19701 R12 8.15455 -0.00027 0.00000 0.00756 0.01004 8.16459 R13 6.15722 -0.00008 0.00000 0.06642 0.06119 6.21841 R14 9.19374 0.00034 0.00000 0.04415 0.04296 9.23671 R15 2.07429 0.00041 0.00000 -0.00196 -0.00196 2.07233 R16 2.07736 -0.00005 0.00000 -0.03072 -0.03076 2.04660 R17 2.50497 0.00052 0.00000 0.00553 0.00750 2.51248 R18 2.07644 0.00018 0.00000 -0.00139 -0.00173 2.07470 R19 2.07490 -0.00030 0.00000 0.00042 0.00042 2.07532 A1 2.14377 0.00036 0.00000 0.02989 0.02954 2.17331 A2 2.13925 -0.00093 0.00000 -0.02124 -0.02342 2.11583 A3 1.26584 0.00040 0.00000 0.01248 0.01978 1.28562 A4 2.00015 0.00056 0.00000 -0.00881 -0.00700 1.99315 A5 2.33660 -0.00008 0.00000 0.02070 0.01870 2.35529 A6 2.16147 -0.00074 0.00000 -0.02062 -0.01911 2.14236 A7 2.10236 0.00030 0.00000 0.01120 0.01041 2.11277 A8 2.01935 0.00043 0.00000 0.00943 0.00867 2.02803 A9 2.15223 -0.00052 0.00000 -0.01047 -0.01294 2.13928 A10 2.02292 0.00025 0.00000 0.00516 0.00629 2.02921 A11 2.10800 0.00027 0.00000 0.00521 0.00645 2.11445 A12 2.13531 0.00012 0.00000 0.00007 -0.00018 2.13513 A13 2.14045 -0.00051 0.00000 -0.01692 -0.01692 2.12353 A14 1.48590 0.00035 0.00000 -0.00261 -0.00413 1.48177 A15 2.00743 0.00040 0.00000 0.01685 0.01709 2.02452 A16 2.23306 -0.00024 0.00000 0.02196 0.02239 2.25546 A17 1.01961 -0.00044 0.00000 -0.02755 -0.02625 0.99336 A18 1.70504 0.00002 0.00000 -0.00538 -0.00841 1.69664 A19 0.72560 0.00006 0.00000 -0.01980 -0.02014 0.70546 A20 1.91043 -0.00013 0.00000 0.02367 0.03204 1.94247 A21 2.20577 -0.00088 0.00000 -0.00555 -0.00740 2.19837 A22 2.00845 -0.00026 0.00000 -0.00748 -0.02080 1.98765 A23 2.13710 0.00102 0.00000 -0.02006 -0.02528 2.11183 A24 2.13761 -0.00075 0.00000 0.02793 0.04517 2.18278 A25 3.13737 -0.00032 0.00000 -0.09342 -0.09632 3.04105 A26 1.55690 0.00013 0.00000 0.00070 0.00402 1.56091 A27 0.63428 0.00033 0.00000 0.01187 0.01190 0.64618 A28 2.50739 0.00036 0.00000 0.01629 0.01427 2.52166 A29 2.12794 0.00039 0.00000 0.01574 0.01850 2.14644 A30 2.15502 -0.00054 0.00000 -0.01660 -0.01815 2.13687 A31 2.00023 0.00015 0.00000 0.00087 -0.00035 1.99988 A32 2.34611 -0.00043 0.00000 -0.01664 -0.01655 2.32957 D1 -0.00541 0.00011 0.00000 0.00112 -0.00059 -0.00601 D2 3.13777 -0.00002 0.00000 -0.00848 -0.01078 3.12699 D3 3.14134 0.00012 0.00000 0.04149 0.04225 -3.09960 D4 0.00134 -0.00002 0.00000 0.03189 0.03206 0.03340 D5 0.84816 0.00012 0.00000 0.01263 0.01249 0.86065 D6 -2.29183 -0.00001 0.00000 0.00303 0.00230 -2.28954 D7 0.88086 0.00012 0.00000 -0.01034 -0.00799 0.87287 D8 -2.26551 0.00011 0.00000 -0.04780 -0.04821 -2.31372 D9 -1.49167 -0.00044 0.00000 0.35588 0.35704 -1.13462 D10 2.71975 0.00050 0.00000 0.37056 0.36789 3.08765 D11 3.12074 -0.00030 0.00000 -0.00915 -0.01088 3.10985 D12 -0.03005 0.00005 0.00000 -0.02254 -0.02491 -0.05496 D13 -0.02238 -0.00017 0.00000 0.00003 -0.00115 -0.02353 D14 3.11002 0.00018 0.00000 -0.01335 -0.01518 3.09485 D15 -0.00807 0.00034 0.00000 -0.00558 -0.00730 -0.01538 D16 3.13068 0.00045 0.00000 -0.00824 -0.01014 3.12055 D17 2.30582 0.00037 0.00000 0.02035 0.01793 2.32375 D18 -3.14004 -0.00002 0.00000 0.00844 0.00740 -3.13264 D19 -0.00129 0.00009 0.00000 0.00578 0.00457 0.00328 D20 -0.82616 0.00000 0.00000 0.03437 0.03264 -0.79352 D21 1.70180 0.00036 0.00000 0.00958 0.00734 1.70914 D22 -1.43716 0.00026 0.00000 0.01211 0.01007 -1.42708 D23 -0.24424 -0.00010 0.00000 -0.00799 -0.00823 -0.25247 D24 -0.55989 -0.00025 0.00000 0.00218 0.00345 -0.55644 D25 1.67267 0.00011 0.00000 0.01083 0.01084 1.68351 D26 -2.88900 0.00047 0.00000 0.00361 0.00406 -2.88495 D27 2.04333 -0.00019 0.00000 0.02404 0.02501 2.06835 D28 -1.35549 -0.00001 0.00000 0.01344 0.01933 -1.33616 D29 -1.44288 0.00010 0.00000 -0.00355 -0.00238 -1.44526 D30 1.27424 0.00004 0.00000 0.01277 0.01232 1.28656 D31 2.12131 0.00048 0.00000 0.00244 0.00413 2.12545 D32 -2.09184 -0.00006 0.00000 -0.38879 -0.38323 -2.47507 D33 1.04273 0.00011 0.00000 -0.32753 -0.33013 0.71260 D34 0.58246 0.00011 0.00000 0.00321 -0.00225 0.58021 D35 0.29080 -0.00013 0.00000 0.00627 -0.00062 0.29018 D36 -2.85476 0.00012 0.00000 0.00925 0.00290 -2.85185 D37 -2.84735 0.00011 0.00000 -0.00247 -0.00043 -2.84778 D38 -3.13900 -0.00014 0.00000 0.00058 0.00120 -3.13780 D39 -0.00138 0.00011 0.00000 0.00357 0.00473 0.00335 D40 0.30178 -0.00007 0.00000 -0.06829 -0.05711 0.24467 D41 0.01012 -0.00031 0.00000 -0.06524 -0.05548 -0.04536 D42 -3.13544 -0.00007 0.00000 -0.06226 -0.05196 3.09579 D43 -0.30277 -0.00013 0.00000 0.01098 0.01092 -0.29186 D44 0.20378 0.00007 0.00000 -0.00361 -0.00077 0.20301 D45 -2.93417 -0.00015 0.00000 -0.00630 -0.00400 -2.93817 Item Value Threshold Converged? Maximum Force 0.004093 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.135967 0.001800 NO RMS Displacement 0.024099 0.001200 NO Predicted change in Energy=-9.145250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877860 1.229676 -0.237322 2 6 0 -0.979447 0.407870 -0.777057 3 6 0 -0.184865 -0.511205 0.011541 4 6 0 0.687938 -1.356966 -0.535639 5 1 0 -2.105435 1.286734 0.843092 6 1 0 -2.494717 1.888945 -0.862781 7 1 0 -0.807595 0.388965 -1.867358 8 1 0 -0.322584 -0.461277 1.106019 9 1 0 0.846757 -1.417145 -1.622638 10 1 0 1.296697 -2.033687 0.077697 11 6 0 1.968297 1.644619 2.237170 12 1 0 2.126281 2.591873 2.766647 13 1 0 1.071677 1.625893 1.630012 14 6 0 2.853985 0.656680 2.322156 15 1 0 2.730416 -0.303032 1.803470 16 1 0 3.771624 0.738114 2.919966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331849 0.000000 3 C 2.441071 1.448429 0.000000 4 C 3.655547 2.439898 1.332855 0.000000 5 H 1.105595 2.159892 2.759103 4.085705 0.000000 6 H 1.098339 2.120607 3.443919 4.557659 1.850460 7 H 2.123506 1.103923 2.174480 2.656759 3.136386 8 H 2.661347 2.175514 1.104238 2.125666 2.510624 9 H 4.043303 2.716746 2.134365 1.100187 4.701726 10 H 4.563615 3.445669 2.125407 1.097598 4.815135 11 C 4.592190 4.393666 3.773208 4.282208 4.320512 12 H 5.187731 5.193578 4.749852 5.344835 4.828134 13 H 3.513358 3.388904 2.960664 3.706042 3.290640 14 C 5.410139 4.935811 3.992180 4.112606 5.213487 15 H 5.267849 4.574668 3.428295 3.279318 5.180265 16 H 6.490513 6.029073 5.066905 5.083276 6.257333 6 7 8 9 10 6 H 0.000000 7 H 2.470930 0.000000 8 H 3.757376 3.130355 0.000000 9 H 4.761624 2.461464 3.118752 0.000000 10 H 5.535915 3.752403 2.480321 1.863789 0.000000 11 C 5.439474 5.111692 3.310957 5.052759 4.317905 12 H 5.917810 5.910536 4.251629 6.080726 5.414283 13 H 4.359171 4.158515 2.564139 4.459866 3.981562 14 C 6.345936 5.570535 3.580420 4.887854 3.834164 15 H 6.262242 5.145033 3.135648 4.065420 2.833550 16 H 7.409495 6.633975 4.635891 5.816807 4.678315 11 12 13 14 15 11 C 0.000000 12 H 1.096629 0.000000 13 H 1.083014 1.826813 0.000000 14 C 1.329545 2.114733 2.143609 0.000000 15 H 2.135946 3.110171 2.549952 1.097885 0.000000 16 H 2.130716 2.483361 3.121193 1.098212 1.847880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161718 -1.452963 -0.118699 2 6 0 -1.915485 -0.210046 0.291604 3 6 0 -0.949792 0.652512 -0.357535 4 6 0 -0.731516 1.907726 0.033995 5 1 0 -1.667707 -1.937592 -0.980923 6 1 0 -2.927478 -2.072043 0.367818 7 1 0 -2.453230 0.222184 1.153378 8 1 0 -0.378444 0.206487 -1.190580 9 1 0 -1.283400 2.368823 0.866596 10 1 0 0.017970 2.542229 -0.456308 11 6 0 2.402006 -1.009192 0.133677 12 1 0 2.988002 -1.921489 0.297746 13 1 0 1.330956 -1.169713 0.135631 14 6 0 2.997002 0.172583 0.002995 15 1 0 2.442517 1.106268 -0.158655 16 1 0 4.087825 0.291119 0.049080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1455536 1.4227911 1.0955523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0415579314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001277 0.000485 -0.002136 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746632759224E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008557306 0.003326014 0.002597065 2 6 -0.000889802 -0.000773312 0.001806738 3 6 0.002242308 0.001461868 0.000551144 4 6 0.002568338 -0.002577582 -0.000859735 5 1 0.003479969 -0.001279463 -0.005133357 6 1 0.000675432 0.001715061 0.000445150 7 1 -0.000102964 0.000212825 -0.000039127 8 1 -0.000314139 -0.000392166 -0.000134215 9 1 0.000606262 -0.000878106 0.001785104 10 1 0.000221768 -0.000710364 -0.001133368 11 6 0.014609841 -0.000519863 0.004777243 12 1 -0.000492856 0.002471517 0.001809099 13 1 -0.008600739 -0.004055718 -0.005265754 14 6 -0.004704844 0.002205900 -0.001100639 15 1 -0.000358874 0.000039061 -0.000645636 16 1 -0.000382395 -0.000245671 0.000540288 ------------------------------------------------------------------- Cartesian Forces: Max 0.014609841 RMS 0.003418378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006842594 RMS 0.001607500 Search for a saddle point. Step number 83 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00894 -0.00272 0.00074 0.00550 0.00810 Eigenvalues --- 0.01124 0.01457 0.01703 0.01817 0.01901 Eigenvalues --- 0.02030 0.02289 0.02496 0.02672 0.03121 Eigenvalues --- 0.03476 0.03753 0.04287 0.05106 0.05249 Eigenvalues --- 0.06020 0.06173 0.06644 0.07883 0.09360 Eigenvalues --- 0.10372 0.12107 0.12303 0.19487 0.24710 Eigenvalues --- 0.25600 0.29708 0.34924 0.35406 0.36296 Eigenvalues --- 0.36602 0.36717 0.36863 0.45853 0.70946 Eigenvalues --- 0.75213 0.83035 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 A5 1 0.37971 0.34756 0.26785 0.25324 -0.23745 D5 D17 D26 D8 D20 1 0.22825 -0.20386 0.17678 0.17634 -0.17238 RFO step: Lambda0=3.535529689D-06 Lambda=-4.06947895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.00442502 RMS(Int)= 0.06757994 Iteration 2 RMS(Cart)= 0.00285467 RMS(Int)= 0.06326356 Iteration 3 RMS(Cart)= 0.00261318 RMS(Int)= 0.05909520 Iteration 4 RMS(Cart)= 0.00239942 RMS(Int)= 0.05504444 Iteration 5 RMS(Cart)= 0.00217396 RMS(Int)= 0.05120257 Iteration 6 RMS(Cart)= 0.00197859 RMS(Int)= 0.04752501 Iteration 7 RMS(Cart)= 0.00175498 RMS(Int)= 0.04416434 Iteration 8 RMS(Cart)= 0.00155170 RMS(Int)= 0.04110822 Iteration 9 RMS(Cart)= 0.00136828 RMS(Int)= 0.03830043 Iteration 10 RMS(Cart)= 0.00118835 RMS(Int)= 0.03567634 Iteration 11 RMS(Cart)= 0.00043963 RMS(Int)= 0.03488085 Iteration 12 RMS(Cart)= 0.00042048 RMS(Int)= 0.03407283 Iteration 13 RMS(Cart)= 0.00040137 RMS(Int)= 0.03318744 Iteration 14 RMS(Cart)= 0.00038096 RMS(Int)= 0.03165091 Iteration 15 RMS(Cart)= 0.00034661 RMS(Int)= 0.61742344 Iteration 16 RMS(Cart)= 0.01295027 RMS(Int)= 0.61352507 Iteration 17 RMS(Cart)= 0.00045478 RMS(Int)= 0.57636427 Iteration 18 RMS(Cart)= 0.00149604 RMS(Int)= 0.55286412 Iteration 19 RMS(Cart)= 0.00090434 RMS(Int)= 0.51815754 Iteration 20 RMS(Cart)= 0.00095836 RMS(Int)= 0.48239573 Iteration 21 RMS(Cart)= 0.00086610 RMS(Int)= 0.44362632 Iteration 22 RMS(Cart)= 0.00088154 RMS(Int)= 0.40284609 Iteration 23 RMS(Cart)= 0.00095444 RMS(Int)= 0.36231370 Iteration 24 RMS(Cart)= 0.00105576 RMS(Int)= 0.32264154 Iteration 25 RMS(Cart)= 0.00110553 RMS(Int)= 0.28583678 Iteration 26 RMS(Cart)= 0.00092832 RMS(Int)= 0.25908379 Iteration 27 RMS(Cart)= 0.00038343 RMS(Int)= 0.25068949 Iteration 28 RMS(Cart)= 0.00021138 RMS(Int)= 0.24639351 Iteration 29 RMS(Cart)= 0.00017897 RMS(Int)= 0.24278579 Iteration 30 RMS(Cart)= 0.00016633 RMS(Int)= 0.23942943 Iteration 31 RMS(Cart)= 0.00016003 RMS(Int)= 0.23618436 Iteration 32 RMS(Cart)= 0.00015663 RMS(Int)= 0.23298203 Iteration 33 RMS(Cart)= 0.00015489 RMS(Int)= 0.22977505 Iteration 34 RMS(Cart)= 0.00015440 RMS(Int)= 0.22651651 Iteration 35 RMS(Cart)= 0.00015477 RMS(Int)= 0.22314136 Iteration 36 RMS(Cart)= 0.00015613 RMS(Int)= 0.21952511 Iteration 37 RMS(Cart)= 0.00015880 RMS(Int)= 0.21532276 Iteration 38 RMS(Cart)= 0.00016402 RMS(Int)= 0.20842253 Iteration 39 RMS(Cart)= 0.00018018 RMS(Int)= 0.43041465 New curvilinear step failed, DQL= 6.27D+00 SP=-3.05D-02. ITry= 1 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00398097 RMS(Int)= 0.06050497 Iteration 2 RMS(Cart)= 0.00260860 RMS(Int)= 0.05632472 Iteration 3 RMS(Cart)= 0.00235102 RMS(Int)= 0.05239600 Iteration 4 RMS(Cart)= 0.00212244 RMS(Int)= 0.04871004 Iteration 5 RMS(Cart)= 0.00189310 RMS(Int)= 0.04533891 Iteration 6 RMS(Cart)= 0.00166531 RMS(Int)= 0.04235513 Iteration 7 RMS(Cart)= 0.00148131 RMS(Int)= 0.03968412 Iteration 8 RMS(Cart)= 0.00129511 RMS(Int)= 0.03736362 Iteration 9 RMS(Cart)= 0.00114363 RMS(Int)= 0.03532179 Iteration 10 RMS(Cart)= 0.00101870 RMS(Int)= 0.03350259 Iteration 11 RMS(Cart)= 0.00091388 RMS(Int)= 0.03186195 Iteration 12 RMS(Cart)= 0.00082453 RMS(Int)= 0.03036233 Iteration 13 RMS(Cart)= 0.00074717 RMS(Int)= 0.02896659 Iteration 14 RMS(Cart)= 0.00028798 RMS(Int)= 0.02849282 Iteration 15 RMS(Cart)= 0.00027862 RMS(Int)= 0.02802879 Iteration 16 RMS(Cart)= 0.00026958 RMS(Int)= 0.02757164 Iteration 17 RMS(Cart)= 0.00026080 RMS(Int)= 0.02711673 Iteration 18 RMS(Cart)= 0.00025219 RMS(Int)= 0.02665492 Iteration 19 RMS(Cart)= 0.00024352 RMS(Int)= 0.02616223 Iteration 20 RMS(Cart)= 0.00023456 RMS(Int)= 0.02551724 Iteration 21 RMS(Cart)= 0.00022285 RMS(Int)= 0.62129639 Iteration 22 RMS(Cart)= 0.01026368 RMS(Int)= 0.62025938 Iteration 23 RMS(Cart)= 0.00034748 RMS(Int)= 0.58034827 Iteration 24 RMS(Cart)= 0.00134242 RMS(Int)= 0.55777557 Iteration 25 RMS(Cart)= 0.00075179 RMS(Int)= 0.52278339 Iteration 26 RMS(Cart)= 0.00082127 RMS(Int)= 0.48713957 Iteration 27 RMS(Cart)= 0.00074289 RMS(Int)= 0.44855468 Iteration 28 RMS(Cart)= 0.00075551 RMS(Int)= 0.40775591 Iteration 29 RMS(Cart)= 0.00080611 RMS(Int)= 0.36711470 Iteration 30 RMS(Cart)= 0.00088593 RMS(Int)= 0.32709190 Iteration 31 RMS(Cart)= 0.00094062 RMS(Int)= 0.28910665 Iteration 32 RMS(Cart)= 0.00085807 RMS(Int)= 0.25843839 Iteration 33 RMS(Cart)= 0.00044683 RMS(Int)= 0.24595924 Iteration 34 RMS(Cart)= 0.00019146 RMS(Int)= 0.24131153 Iteration 35 RMS(Cart)= 0.00015492 RMS(Int)= 0.23759977 Iteration 36 RMS(Cart)= 0.00014207 RMS(Int)= 0.23419759 Iteration 37 RMS(Cart)= 0.00013589 RMS(Int)= 0.23093004 Iteration 38 RMS(Cart)= 0.00013258 RMS(Int)= 0.22771862 Iteration 39 RMS(Cart)= 0.00013083 RMS(Int)= 0.22451329 Iteration 40 RMS(Cart)= 0.00013012 RMS(Int)= 0.22126875 Iteration 41 RMS(Cart)= 0.00013031 RMS(Int)= 0.21792659 Iteration 42 RMS(Cart)= 0.00013124 RMS(Int)= 0.21438375 Iteration 43 RMS(Cart)= 0.00013315 RMS(Int)= 0.21038308 Iteration 44 RMS(Cart)= 0.00013680 RMS(Int)= 0.20475047 Iteration 45 RMS(Cart)= 0.00014601 RMS(Int)= 0.42579370 New curvilinear step failed, DQL= 6.27D+00 SP=-2.47D-02. ITry= 2 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00353787 RMS(Int)= 0.05342914 Iteration 2 RMS(Cart)= 0.00233218 RMS(Int)= 0.04950833 Iteration 3 RMS(Cart)= 0.00206310 RMS(Int)= 0.04593697 Iteration 4 RMS(Cart)= 0.00178631 RMS(Int)= 0.04283142 Iteration 5 RMS(Cart)= 0.00157112 RMS(Int)= 0.04009072 Iteration 6 RMS(Cart)= 0.00136650 RMS(Int)= 0.03772772 Iteration 7 RMS(Cart)= 0.00120029 RMS(Int)= 0.03567039 Iteration 8 RMS(Cart)= 0.00106579 RMS(Int)= 0.03385725 Iteration 9 RMS(Cart)= 0.00095480 RMS(Int)= 0.03224331 Iteration 10 RMS(Cart)= 0.00086172 RMS(Int)= 0.03079461 Iteration 11 RMS(Cart)= 0.00078265 RMS(Int)= 0.02948487 Iteration 12 RMS(Cart)= 0.00071470 RMS(Int)= 0.02829331 Iteration 13 RMS(Cart)= 0.00065575 RMS(Int)= 0.02720320 Iteration 14 RMS(Cart)= 0.00060417 RMS(Int)= 0.02620083 Iteration 15 RMS(Cart)= 0.00055870 RMS(Int)= 0.02527479 Iteration 16 RMS(Cart)= 0.00051834 RMS(Int)= 0.02441540 Iteration 17 RMS(Cart)= 0.00048230 RMS(Int)= 0.02361429 Iteration 18 RMS(Cart)= 0.00044991 RMS(Int)= 0.02286400 Iteration 19 RMS(Cart)= 0.00042064 RMS(Int)= 0.02215759 Iteration 20 RMS(Cart)= 0.00039402 RMS(Int)= 0.02148812 Iteration 21 RMS(Cart)= 0.00036965 RMS(Int)= 0.02084775 Iteration 22 RMS(Cart)= 0.00014742 RMS(Int)= 0.02061558 Iteration 23 RMS(Cart)= 0.00014407 RMS(Int)= 0.02038713 Iteration 24 RMS(Cart)= 0.00014080 RMS(Int)= 0.02016179 Iteration 25 RMS(Cart)= 0.00013760 RMS(Int)= 0.01993872 Iteration 26 RMS(Cart)= 0.00013447 RMS(Int)= 0.01971668 Iteration 27 RMS(Cart)= 0.00013139 RMS(Int)= 0.01949353 Iteration 28 RMS(Cart)= 0.00012833 RMS(Int)= 0.01926495 Iteration 29 RMS(Cart)= 0.00012524 RMS(Int)= 0.01901953 Iteration 30 RMS(Cart)= 0.00012188 RMS(Int)= 0.01870294 Iteration 31 RMS(Cart)= 0.00011779 RMS(Int)= 0.62672955 Iteration 32 RMS(Cart)= 0.00750315 RMS(Int)= 0.62625356 Iteration 33 RMS(Cart)= 0.00025565 RMS(Int)= 0.58580989 Iteration 34 RMS(Cart)= 0.00110905 RMS(Int)= 0.56352918 Iteration 35 RMS(Cart)= 0.00061511 RMS(Int)= 0.52861689 Iteration 36 RMS(Cart)= 0.00068592 RMS(Int)= 0.49325357 Iteration 37 RMS(Cart)= 0.00062207 RMS(Int)= 0.45506715 Iteration 38 RMS(Cart)= 0.00062389 RMS(Int)= 0.41480512 Iteration 39 RMS(Cart)= 0.00065866 RMS(Int)= 0.37404958 Iteration 40 RMS(Cart)= 0.00071506 RMS(Int)= 0.33362894 Iteration 41 RMS(Cart)= 0.00076925 RMS(Int)= 0.29431020 Iteration 42 RMS(Cart)= 0.00076387 RMS(Int)= 0.25889882 Iteration 43 RMS(Cart)= 0.00056555 RMS(Int)= 0.23665224 Iteration 44 RMS(Cart)= 0.00020273 RMS(Int)= 0.23048490 Iteration 45 RMS(Cart)= 0.00013744 RMS(Int)= 0.22645360 Iteration 46 RMS(Cart)= 0.00012072 RMS(Int)= 0.22292618 Iteration 47 RMS(Cart)= 0.00011354 RMS(Int)= 0.21960020 Iteration 48 RMS(Cart)= 0.00010981 RMS(Int)= 0.21636431 Iteration 49 RMS(Cart)= 0.00010777 RMS(Int)= 0.21315870 Iteration 50 RMS(Cart)= 0.00010674 RMS(Int)= 0.20993823 Iteration 51 RMS(Cart)= 0.00010652 RMS(Int)= 0.20665424 Iteration 52 RMS(Cart)= 0.00010688 RMS(Int)= 0.20323404 Iteration 53 RMS(Cart)= 0.00010793 RMS(Int)= 0.19952831 Iteration 54 RMS(Cart)= 0.00010996 RMS(Int)= 0.19507596 Iteration 55 RMS(Cart)= 0.00011414 RMS(Int)= 0.18565170 Iteration 56 RMS(Cart)= 0.00013194 RMS(Int)= 0.45463877 Iteration 57 RMS(Cart)= 0.00021321 RMS(Int)= 0.18600874 Iteration 58 RMS(Cart)= 0.00013644 RMS(Int)= 0.43416900 New curvilinear step failed, DQL= 6.28D+00 SP=-1.74D-02. ITry= 3 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00311371 RMS(Int)= 0.04644242 Iteration 2 RMS(Cart)= 0.00201623 RMS(Int)= 0.04296303 Iteration 3 RMS(Cart)= 0.00171669 RMS(Int)= 0.03999127 Iteration 4 RMS(Cart)= 0.00145681 RMS(Int)= 0.03749494 Iteration 5 RMS(Cart)= 0.00125765 RMS(Int)= 0.03536068 Iteration 6 RMS(Cart)= 0.00110268 RMS(Int)= 0.03350466 Iteration 7 RMS(Cart)= 0.00097855 RMS(Int)= 0.03186918 Iteration 8 RMS(Cart)= 0.00087687 RMS(Int)= 0.03041270 Iteration 9 RMS(Cart)= 0.00079209 RMS(Int)= 0.02910431 Iteration 10 RMS(Cart)= 0.00072034 RMS(Int)= 0.02792036 Iteration 11 RMS(Cart)= 0.00065887 RMS(Int)= 0.02684234 Iteration 12 RMS(Cart)= 0.00060568 RMS(Int)= 0.02585547 Iteration 13 RMS(Cart)= 0.00055922 RMS(Int)= 0.02494778 Iteration 14 RMS(Cart)= 0.00051833 RMS(Int)= 0.02410945 Iteration 15 RMS(Cart)= 0.00048210 RMS(Int)= 0.02333229 Iteration 16 RMS(Cart)= 0.00044980 RMS(Int)= 0.02260942 Iteration 17 RMS(Cart)= 0.00042086 RMS(Int)= 0.02193503 Iteration 18 RMS(Cart)= 0.00039479 RMS(Int)= 0.02130412 Iteration 19 RMS(Cart)= 0.00037120 RMS(Int)= 0.02071240 Iteration 20 RMS(Cart)= 0.00034979 RMS(Int)= 0.02015616 Iteration 21 RMS(Cart)= 0.00033026 RMS(Int)= 0.01963213 Iteration 22 RMS(Cart)= 0.00031240 RMS(Int)= 0.01913746 Iteration 23 RMS(Cart)= 0.00029602 RMS(Int)= 0.01866965 Iteration 24 RMS(Cart)= 0.00028094 RMS(Int)= 0.01822646 Iteration 25 RMS(Cart)= 0.00026703 RMS(Int)= 0.01780589 Iteration 26 RMS(Cart)= 0.00025416 RMS(Int)= 0.01740618 Iteration 27 RMS(Cart)= 0.00024223 RMS(Int)= 0.01702573 Iteration 28 RMS(Cart)= 0.00023114 RMS(Int)= 0.01666309 Iteration 29 RMS(Cart)= 0.00022082 RMS(Int)= 0.01631696 Iteration 30 RMS(Cart)= 0.00021119 RMS(Int)= 0.01598614 Iteration 31 RMS(Cart)= 0.00020218 RMS(Int)= 0.01566955 Iteration 32 RMS(Cart)= 0.00019374 RMS(Int)= 0.01536618 Iteration 33 RMS(Cart)= 0.00018583 RMS(Int)= 0.01507511 Iteration 34 RMS(Cart)= 0.00017839 RMS(Int)= 0.01479545 Iteration 35 RMS(Cart)= 0.00017138 RMS(Int)= 0.01452638 Iteration 36 RMS(Cart)= 0.00016478 RMS(Int)= 0.01426711 Iteration 37 RMS(Cart)= 0.00015853 RMS(Int)= 0.01401685 Iteration 38 RMS(Cart)= 0.00015262 RMS(Int)= 0.01377479 Iteration 39 RMS(Cart)= 0.00014701 RMS(Int)= 0.01354008 Iteration 40 RMS(Cart)= 0.00006037 RMS(Int)= 0.01344903 Iteration 41 RMS(Cart)= 0.00005950 RMS(Int)= 0.01335913 Iteration 42 RMS(Cart)= 0.00005866 RMS(Int)= 0.01327034 Iteration 43 RMS(Cart)= 0.00005783 RMS(Int)= 0.01318260 Iteration 44 RMS(Cart)= 0.00005701 RMS(Int)= 0.01309584 Iteration 45 RMS(Cart)= 0.00005621 RMS(Int)= 0.01301000 Iteration 46 RMS(Cart)= 0.00005542 RMS(Int)= 0.01292498 Iteration 47 RMS(Cart)= 0.00005465 RMS(Int)= 0.01284069 Iteration 48 RMS(Cart)= 0.00005388 RMS(Int)= 0.01275698 Iteration 49 RMS(Cart)= 0.00005313 RMS(Int)= 0.01267366 Iteration 50 RMS(Cart)= 0.00005238 RMS(Int)= 0.01259045 Iteration 51 RMS(Cart)= 0.00005164 RMS(Int)= 0.01250694 Iteration 52 RMS(Cart)= 0.00005091 RMS(Int)= 0.01242238 Iteration 53 RMS(Cart)= 0.00005016 RMS(Int)= 0.01233530 Iteration 54 RMS(Cart)= 0.00004941 RMS(Int)= 0.01224198 Iteration 55 RMS(Cart)= 0.00004861 RMS(Int)= 0.01212712 Iteration 56 RMS(Cart)= 0.00004761 RMS(Int)= 0.63077640 Iteration 57 RMS(Cart)= 0.00000273 RMS(Int)= 0.01073891 Iteration 58 RMS(Cart)= 0.00003480 RMS(Int)= 0.63416408 Iteration 59 RMS(Cart)= 0.00470977 RMS(Int)= 0.63296259 Iteration 60 RMS(Cart)= 0.00017181 RMS(Int)= 0.59325885 Iteration 61 RMS(Cart)= 0.00085190 RMS(Int)= 0.57144266 Iteration 62 RMS(Cart)= 0.00048001 RMS(Int)= 0.53693001 Iteration 63 RMS(Cart)= 0.00055515 RMS(Int)= 0.50222534 Iteration 64 RMS(Cart)= 0.00050614 RMS(Int)= 0.46483197 Iteration 65 RMS(Cart)= 0.00049822 RMS(Int)= 0.42558784 Iteration 66 RMS(Cart)= 0.00052225 RMS(Int)= 0.38477215 Iteration 67 RMS(Cart)= 0.00055322 RMS(Int)= 0.34402875 Iteration 68 RMS(Cart)= 0.00059258 RMS(Int)= 0.30361770 Iteration 69 RMS(Cart)= 0.00062316 RMS(Int)= 0.26434926 Iteration 70 RMS(Cart)= 0.00060604 RMS(Int)= 0.22928798 Iteration 71 RMS(Cart)= 0.00043015 RMS(Int)= 0.20814029 Iteration 72 RMS(Cart)= 0.00015426 RMS(Int)= 0.20219455 Iteration 73 RMS(Cart)= 0.00010736 RMS(Int)= 0.19818069 Iteration 74 RMS(Cart)= 0.00009467 RMS(Int)= 0.19465481 Iteration 75 RMS(Cart)= 0.00008909 RMS(Int)= 0.19132660 Iteration 76 RMS(Cart)= 0.00008614 RMS(Int)= 0.18808796 Iteration 77 RMS(Cart)= 0.00008448 RMS(Int)= 0.18488037 Iteration 78 RMS(Cart)= 0.00008362 RMS(Int)= 0.18165970 Iteration 79 RMS(Cart)= 0.00008334 RMS(Int)= 0.17837895 Iteration 80 RMS(Cart)= 0.00008352 RMS(Int)= 0.17496895 Iteration 81 RMS(Cart)= 0.00008421 RMS(Int)= 0.17129087 Iteration 82 RMS(Cart)= 0.00008562 RMS(Int)= 0.16693404 Iteration 83 RMS(Cart)= 0.00008850 RMS(Int)= 0.15877031 Iteration 84 RMS(Cart)= 0.00009578 RMS(Int)= 0.48063631 Iteration 85 RMS(Cart)= 0.00026372 RMS(Int)= 0.16011408 Iteration 86 RMS(Cart)= 0.00010796 RMS(Int)= 0.15464794 Iteration 87 RMS(Cart)= 0.00011187 RMS(Int)= 0.46623414 New curvilinear step failed, DQL= 6.28D+00 SP=-8.52D-03. ITry= 4 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00268421 RMS(Int)= 0.03966327 Iteration 2 RMS(Cart)= 0.00182127 RMS(Int)= 0.03650596 Iteration 3 RMS(Cart)= 0.00146575 RMS(Int)= 0.03400224 Iteration 4 RMS(Cart)= 0.00122030 RMS(Int)= 0.03194092 Iteration 5 RMS(Cart)= 0.00104142 RMS(Int)= 0.03019723 Iteration 6 RMS(Cart)= 0.00090558 RMS(Int)= 0.02869194 Iteration 7 RMS(Cart)= 0.00079904 RMS(Int)= 0.02737183 Iteration 8 RMS(Cart)= 0.00071331 RMS(Int)= 0.02619957 Iteration 9 RMS(Cart)= 0.00064285 RMS(Int)= 0.02514800 Iteration 10 RMS(Cart)= 0.00058392 RMS(Int)= 0.02419677 Iteration 11 RMS(Cart)= 0.00053393 RMS(Int)= 0.02333020 Iteration 12 RMS(Cart)= 0.00049100 RMS(Int)= 0.02253602 Iteration 13 RMS(Cart)= 0.00045374 RMS(Int)= 0.02180441 Iteration 14 RMS(Cart)= 0.00042111 RMS(Int)= 0.02112739 Iteration 15 RMS(Cart)= 0.00039229 RMS(Int)= 0.02049840 Iteration 16 RMS(Cart)= 0.00036669 RMS(Int)= 0.01991197 Iteration 17 RMS(Cart)= 0.00034378 RMS(Int)= 0.01936349 Iteration 18 RMS(Cart)= 0.00032318 RMS(Int)= 0.01884906 Iteration 19 RMS(Cart)= 0.00030456 RMS(Int)= 0.01836531 Iteration 20 RMS(Cart)= 0.00028766 RMS(Int)= 0.01790937 Iteration 21 RMS(Cart)= 0.00027225 RMS(Int)= 0.01747870 Iteration 22 RMS(Cart)= 0.00025816 RMS(Int)= 0.01707111 Iteration 23 RMS(Cart)= 0.00024522 RMS(Int)= 0.01668466 Iteration 24 RMS(Cart)= 0.00023331 RMS(Int)= 0.01631764 Iteration 25 RMS(Cart)= 0.00022231 RMS(Int)= 0.01596854 Iteration 26 RMS(Cart)= 0.00021213 RMS(Int)= 0.01563598 Iteration 27 RMS(Cart)= 0.00020268 RMS(Int)= 0.01531876 Iteration 28 RMS(Cart)= 0.00019389 RMS(Int)= 0.01501579 Iteration 29 RMS(Cart)= 0.00018570 RMS(Int)= 0.01472608 Iteration 30 RMS(Cart)= 0.00017805 RMS(Int)= 0.01444873 Iteration 31 RMS(Cart)= 0.00017088 RMS(Int)= 0.01418295 Iteration 32 RMS(Cart)= 0.00016417 RMS(Int)= 0.01392798 Iteration 33 RMS(Cart)= 0.00015787 RMS(Int)= 0.01368316 Iteration 34 RMS(Cart)= 0.00015194 RMS(Int)= 0.01344788 Iteration 35 RMS(Cart)= 0.00014636 RMS(Int)= 0.01322156 Iteration 36 RMS(Cart)= 0.00014110 RMS(Int)= 0.01300369 Iteration 37 RMS(Cart)= 0.00013612 RMS(Int)= 0.01279379 Iteration 38 RMS(Cart)= 0.00013142 RMS(Int)= 0.01259142 Iteration 39 RMS(Cart)= 0.00012697 RMS(Int)= 0.01239618 Iteration 40 RMS(Cart)= 0.00012275 RMS(Int)= 0.01220767 Iteration 41 RMS(Cart)= 0.00011875 RMS(Int)= 0.01202556 Iteration 42 RMS(Cart)= 0.00011495 RMS(Int)= 0.01184951 Iteration 43 RMS(Cart)= 0.00011133 RMS(Int)= 0.01167923 Iteration 44 RMS(Cart)= 0.00010789 RMS(Int)= 0.01151443 Iteration 45 RMS(Cart)= 0.00010461 RMS(Int)= 0.01135484 Iteration 46 RMS(Cart)= 0.00010149 RMS(Int)= 0.01120023 Iteration 47 RMS(Cart)= 0.00009850 RMS(Int)= 0.01105035 Iteration 48 RMS(Cart)= 0.00009566 RMS(Int)= 0.01090499 Iteration 49 RMS(Cart)= 0.00009293 RMS(Int)= 0.01076396 Iteration 50 RMS(Cart)= 0.00009033 RMS(Int)= 0.01062705 Iteration 51 RMS(Cart)= 0.00008784 RMS(Int)= 0.01049409 Iteration 52 RMS(Cart)= 0.00008545 RMS(Int)= 0.01036491 Iteration 53 RMS(Cart)= 0.00008316 RMS(Int)= 0.01023935 Iteration 54 RMS(Cart)= 0.00008097 RMS(Int)= 0.01011726 Iteration 55 RMS(Cart)= 0.00007886 RMS(Int)= 0.00999850 Iteration 56 RMS(Cart)= 0.00007683 RMS(Int)= 0.00988293 Iteration 57 RMS(Cart)= 0.00007489 RMS(Int)= 0.00977043 Iteration 58 RMS(Cart)= 0.00007302 RMS(Int)= 0.00966088 Iteration 59 RMS(Cart)= 0.00007122 RMS(Int)= 0.00955416 Iteration 60 RMS(Cart)= 0.00006949 RMS(Int)= 0.00945017 Iteration 61 RMS(Cart)= 0.00006782 RMS(Int)= 0.00934880 Iteration 62 RMS(Cart)= 0.00006622 RMS(Int)= 0.00924996 Iteration 63 RMS(Cart)= 0.00006467 RMS(Int)= 0.00915355 Iteration 64 RMS(Cart)= 0.00006317 RMS(Int)= 0.00905949 Iteration 65 RMS(Cart)= 0.00006173 RMS(Int)= 0.00896770 Iteration 66 RMS(Cart)= 0.00006034 RMS(Int)= 0.00887808 Iteration 67 RMS(Cart)= 0.00005899 RMS(Int)= 0.00879058 Iteration 68 RMS(Cart)= 0.00005769 RMS(Int)= 0.00870511 Iteration 69 RMS(Cart)= 0.00005644 RMS(Int)= 0.00862160 Iteration 70 RMS(Cart)= 0.00005522 RMS(Int)= 0.00853999 Iteration 71 RMS(Cart)= 0.00005405 RMS(Int)= 0.00846023 Iteration 72 RMS(Cart)= 0.00005291 RMS(Int)= 0.00838223 Iteration 73 RMS(Cart)= 0.00005181 RMS(Int)= 0.00830596 Iteration 74 RMS(Cart)= 0.00005074 RMS(Int)= 0.00823135 Iteration 75 RMS(Cart)= 0.00004971 RMS(Int)= 0.00815836 Iteration 76 RMS(Cart)= 0.00004871 RMS(Int)= 0.00808692 Iteration 77 RMS(Cart)= 0.00004774 RMS(Int)= 0.00801699 Iteration 78 RMS(Cart)= 0.00004680 RMS(Int)= 0.00794854 Iteration 79 RMS(Cart)= 0.00004588 RMS(Int)= 0.00788150 Iteration 80 RMS(Cart)= 0.00004500 RMS(Int)= 0.00781584 Iteration 81 RMS(Cart)= 0.00004413 RMS(Int)= 0.00775152 Iteration 82 RMS(Cart)= 0.00004330 RMS(Int)= 0.00768849 Iteration 83 RMS(Cart)= 0.00004249 RMS(Int)= 0.00762673 Iteration 84 RMS(Cart)= 0.00004170 RMS(Int)= 0.00756618 Iteration 85 RMS(Cart)= 0.00004093 RMS(Int)= 0.00750683 Iteration 86 RMS(Cart)= 0.00004018 RMS(Int)= 0.00744863 Iteration 87 RMS(Cart)= 0.00003946 RMS(Int)= 0.00739155 Iteration 88 RMS(Cart)= 0.00003875 RMS(Int)= 0.00733556 Iteration 89 RMS(Cart)= 0.00003806 RMS(Int)= 0.00728063 Iteration 90 RMS(Cart)= 0.00003739 RMS(Int)= 0.00722674 Iteration 91 RMS(Cart)= 0.00003674 RMS(Int)= 0.00717384 Iteration 92 RMS(Cart)= 0.00003611 RMS(Int)= 0.00712192 Iteration 93 RMS(Cart)= 0.00003549 RMS(Int)= 0.00707095 Iteration 94 RMS(Cart)= 0.00003489 RMS(Int)= 0.00702090 Iteration 95 RMS(Cart)= 0.00003430 RMS(Int)= 0.00697174 Iteration 96 RMS(Cart)= 0.00003373 RMS(Int)= 0.00692347 Iteration 97 RMS(Cart)= 0.00003317 RMS(Int)= 0.00687604 Iteration 98 RMS(Cart)= 0.00003263 RMS(Int)= 0.00682945 Iteration 99 RMS(Cart)= 0.00003209 RMS(Int)= 0.00678366 Iteration100 RMS(Cart)= 0.00003158 RMS(Int)= 0.00673866 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00344967 RMS(Int)= 0.03069939 Iteration 2 RMS(Cart)= 0.00264174 RMS(Int)= 0.02603348 Iteration 3 RMS(Cart)= 0.00215114 RMS(Int)= 0.02233366 Iteration 4 RMS(Cart)= 0.00183193 RMS(Int)= 0.01924712 Iteration 5 RMS(Cart)= 0.00161582 RMS(Int)= 0.01657064 Iteration 6 RMS(Cart)= 0.00146623 RMS(Int)= 0.01417812 Iteration 7 RMS(Cart)= 0.00136145 RMS(Int)= 0.01198822 Iteration 8 RMS(Cart)= 0.00128732 RMS(Int)= 0.00994895 Iteration 9 RMS(Cart)= 0.00123376 RMS(Int)= 0.00803092 Iteration 10 RMS(Cart)= 0.00119264 RMS(Int)= 0.00622759 Iteration 11 RMS(Cart)= 0.00115608 RMS(Int)= 0.00456596 Iteration 12 RMS(Cart)= 0.00111374 RMS(Int)= 0.00314357 Iteration 13 RMS(Cart)= 0.00104499 RMS(Int)= 0.00220718 Iteration 14 RMS(Cart)= 0.00086023 RMS(Int)= 0.00195378 Iteration 15 RMS(Cart)= 0.00016850 RMS(Int)= 0.00194204 Iteration 16 RMS(Cart)= 0.00000986 RMS(Int)= 0.00194200 Iteration 17 RMS(Cart)= 0.00000008 RMS(Int)= 0.00194200 ITry= 6 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51683 0.00362 0.00000 0.02119 0.01135 2.52818 R2 2.08927 -0.00496 0.00000 -0.03448 -0.01952 2.06975 R3 2.07556 0.00040 0.00000 -0.00236 -0.00118 2.07438 R4 6.63929 -0.00032 0.00000 0.06435 0.03162 6.67090 R5 2.73713 0.00418 0.00000 0.01817 0.00958 2.74671 R6 2.08611 0.00002 0.00000 0.00178 0.00089 2.08700 R7 2.51873 0.00421 0.00000 0.00884 0.00513 2.52387 R8 2.08671 -0.00011 0.00000 0.00315 0.00158 2.08828 R9 2.07905 -0.00163 0.00000 -0.01916 -0.00924 2.06981 R10 2.07416 -0.00007 0.00000 0.00141 0.00071 2.07487 R11 6.19701 -0.00035 0.00000 0.03747 0.01904 6.21606 R12 8.16459 0.00415 0.00000 0.09241 0.04205 8.20663 R13 6.21841 -0.00323 0.00000 -0.03188 -0.01156 6.20685 R14 9.23671 0.00002 0.00000 0.05508 0.02773 9.26444 R15 2.07233 0.00294 0.00000 0.00709 0.00355 2.07587 R16 2.04660 0.00684 0.00000 0.05370 0.03046 2.07706 R17 2.51248 -0.00430 0.00000 -0.02465 -0.01300 2.49948 R18 2.07470 0.00034 0.00000 0.00100 0.00053 2.07524 R19 2.07532 -0.00004 0.00000 0.00106 0.00053 2.07585 A1 2.17331 -0.00257 0.00000 -0.05959 -0.02910 2.14421 A2 2.11583 0.00153 0.00000 0.02469 0.01248 2.12832 A3 1.28562 -0.00111 0.00000 -0.04081 -0.02317 1.26245 A4 1.99315 0.00111 0.00000 0.03792 0.01749 2.01064 A5 2.35529 -0.00016 0.00000 -0.00377 -0.00103 2.35426 A6 2.14236 0.00256 0.00000 0.03035 0.01481 2.15716 A7 2.11277 -0.00152 0.00000 -0.01620 -0.00794 2.10483 A8 2.02803 -0.00104 0.00000 -0.01401 -0.00684 2.02119 A9 2.13928 0.00282 0.00000 0.03786 0.02014 2.15943 A10 2.02921 -0.00135 0.00000 -0.01577 -0.00860 2.02061 A11 2.11445 -0.00147 0.00000 -0.02116 -0.01130 2.10315 A12 2.13513 0.00057 0.00000 0.00905 0.00522 2.14035 A13 2.12353 0.00053 0.00000 0.01244 0.00573 2.12926 A14 1.48177 -0.00078 0.00000 -0.00127 -0.00056 1.48121 A15 2.02452 -0.00110 0.00000 -0.02141 -0.01094 2.01358 A16 2.25546 0.00016 0.00000 -0.00491 -0.00251 2.25295 A17 0.99336 0.00086 0.00000 0.02133 0.01018 1.00354 A18 1.69664 0.00229 0.00000 0.03568 0.01872 1.71535 A19 0.70546 -0.00007 0.00000 -0.00132 -0.00061 0.70485 A20 1.94247 -0.00037 0.00000 -0.05216 -0.02923 1.91324 A21 2.19837 -0.00034 0.00000 0.02150 0.01145 2.20982 A22 1.98765 0.00005 0.00000 0.03249 0.02069 2.00834 A23 2.11183 0.00074 0.00000 0.03970 0.02133 2.13316 A24 2.18278 -0.00072 0.00000 -0.06830 -0.04110 2.14168 A25 3.04105 0.00136 0.00000 0.18496 0.09472 3.13577 A26 1.56091 0.00199 0.00000 -0.00217 -0.00264 1.55828 A27 0.64618 -0.00080 0.00000 -0.02553 -0.01264 0.63354 A28 2.52166 -0.00071 0.00000 -0.02283 -0.01030 2.51136 A29 2.14644 0.00122 0.00000 -0.03263 -0.01737 2.12907 A30 2.13687 -0.00110 0.00000 0.02819 0.01469 2.15156 A31 1.99988 -0.00012 0.00000 0.00444 0.00268 2.00256 A32 2.32957 0.00085 0.00000 0.02228 0.01099 2.34056 D1 -0.00601 0.00031 0.00000 -0.00174 -0.00018 -0.00618 D2 3.12699 0.00092 0.00000 0.01879 0.01016 3.13715 D3 -3.09960 -0.00136 0.00000 -0.08424 -0.04224 3.14135 D4 0.03340 -0.00074 0.00000 -0.06371 -0.03191 0.00149 D5 0.86065 -0.00080 0.00000 -0.06119 -0.03006 0.83059 D6 -2.28954 -0.00019 0.00000 -0.04066 -0.01973 -2.30927 D7 0.87287 -0.00062 0.00000 -0.01508 -0.00792 0.86494 D8 -2.31372 0.00096 0.00000 0.06216 0.03151 -2.28222 D9 -1.13462 0.00041 0.00000 0.29161 0.14473 -0.98989 D10 3.08765 -0.00065 0.00000 0.29693 0.14954 -3.04600 D11 3.10985 0.00035 0.00000 -0.04848 -0.02367 3.08619 D12 -0.05496 0.00065 0.00000 -0.00342 -0.00076 -0.05572 D13 -0.02353 -0.00023 0.00000 -0.06806 -0.03353 -0.05707 D14 3.09485 0.00007 0.00000 -0.02300 -0.01063 3.08422 D15 -0.01538 0.00031 0.00000 0.03112 0.01632 0.00094 D16 3.12055 0.00025 0.00000 0.04745 0.02461 -3.13803 D17 2.32375 0.00018 0.00000 0.02823 0.01522 2.33896 D18 -3.13264 -0.00002 0.00000 -0.01622 -0.00768 -3.14033 D19 0.00328 -0.00007 0.00000 0.00011 0.00060 0.00388 D20 -0.79352 -0.00015 0.00000 -0.01911 -0.00879 -0.80231 D21 1.70914 -0.00030 0.00000 0.01108 0.00646 1.71559 D22 -1.42708 -0.00025 0.00000 -0.00448 -0.00137 -1.42845 D23 -0.25247 0.00016 0.00000 0.00784 0.00398 -0.24850 D24 -0.55644 0.00027 0.00000 0.03856 0.01839 -0.53806 D25 1.68351 0.00040 0.00000 0.04735 0.02379 1.70730 D26 -2.88495 -0.00059 0.00000 0.03562 0.01731 -2.86764 D27 2.06835 -0.00075 0.00000 -0.04743 -0.02332 2.04503 D28 -1.33616 -0.00050 0.00000 -0.00474 -0.00562 -1.34178 D29 -1.44526 0.00029 0.00000 0.07283 0.03558 -1.40968 D30 1.28656 0.00031 0.00000 0.04457 0.02248 1.30904 D31 2.12545 -0.00039 0.00000 0.05103 0.02450 2.14994 D32 -2.47507 0.00098 0.00000 -0.24924 -0.12740 -2.60247 D33 0.71260 -0.00065 0.00000 -0.34709 -0.17090 0.54170 D34 0.58021 -0.00059 0.00000 -0.03798 -0.01591 0.56429 D35 0.29018 -0.00049 0.00000 -0.04097 -0.01639 0.27379 D36 -2.85185 -0.00024 0.00000 -0.03865 -0.01566 -2.86752 D37 -2.84778 -0.00050 0.00000 -0.00429 -0.00322 -2.85100 D38 -3.13780 -0.00040 0.00000 -0.00728 -0.00370 -3.14150 D39 0.00335 -0.00015 0.00000 -0.00496 -0.00297 0.00038 D40 0.24467 0.00121 0.00000 0.09965 0.04318 0.28784 D41 -0.04536 0.00131 0.00000 0.09666 0.04270 -0.00266 D42 3.09579 0.00156 0.00000 0.09898 0.04343 3.13921 D43 -0.29186 -0.00003 0.00000 -0.00521 -0.00259 -0.29445 D44 0.20301 0.00037 0.00000 0.01846 0.00754 0.21055 D45 -2.93817 0.00014 0.00000 0.01630 0.00687 -2.93130 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.146093 0.001800 NO RMS Displacement 0.022494 0.001200 NO Predicted change in Energy=-1.484630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902445 1.237442 -0.247323 2 6 0 -0.990099 0.416658 -0.780047 3 6 0 -0.177165 -0.498992 0.003137 4 6 0 0.690582 -1.362469 -0.530881 5 1 0 -2.110645 1.277087 0.827240 6 1 0 -2.501818 1.918768 -0.865001 7 1 0 -0.813238 0.404462 -1.870121 8 1 0 -0.314054 -0.446396 1.098435 9 1 0 0.854753 -1.443179 -1.610791 10 1 0 1.288491 -2.044303 0.088108 11 6 0 1.978584 1.639165 2.243823 12 1 0 2.105269 2.598522 2.763728 13 1 0 1.057169 1.548584 1.651467 14 6 0 2.873852 0.669000 2.325798 15 1 0 2.743325 -0.288600 1.804321 16 1 0 3.798607 0.750305 2.913082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337855 0.000000 3 C 2.460595 1.453497 0.000000 4 C 3.682897 2.460094 1.335572 0.000000 5 H 1.095265 2.139938 2.751717 4.081497 0.000000 6 H 1.097714 2.132802 3.464568 4.590159 1.851607 7 H 2.124547 1.104395 2.174836 2.679007 3.117771 8 H 2.677567 2.174993 1.105072 2.122064 2.504332 9 H 4.080064 2.748201 2.135675 1.095295 4.705043 10 H 4.589601 3.464390 2.131514 1.097971 4.809581 11 C 4.629209 4.410373 3.773545 4.285760 4.342764 12 H 5.194299 5.186538 4.735500 5.342774 4.823910 13 H 3.530089 3.374140 2.903987 3.656673 3.284525 14 C 5.455006 4.963876 4.008449 4.129667 5.240291 15 H 5.302945 4.595084 3.437701 3.289395 5.192984 16 H 6.536625 6.056586 5.082842 5.097501 6.288680 6 7 8 9 10 6 H 0.000000 7 H 2.480865 0.000000 8 H 3.772982 3.128173 0.000000 9 H 4.808894 2.502643 3.114417 0.000000 10 H 5.566038 3.774702 2.478350 1.853574 0.000000 11 C 5.460491 5.122821 3.304190 5.061808 4.323341 12 H 5.903811 5.899503 4.230585 6.085684 5.420507 13 H 4.374475 4.148375 2.483152 4.431021 3.925104 14 C 6.375024 5.591989 3.593504 4.902529 3.857803 15 H 6.285640 5.160523 3.141773 4.069736 2.853844 16 H 7.438721 6.653402 4.651776 5.826069 4.700106 11 12 13 14 15 11 C 0.000000 12 H 1.098506 0.000000 13 H 1.099134 1.854187 0.000000 14 C 1.322666 2.122630 2.128080 0.000000 15 H 2.119969 3.108544 2.498345 1.098168 0.000000 16 H 2.133183 2.511097 3.121603 1.098493 1.849945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195183 -1.450998 -0.119950 2 6 0 -1.925906 -0.206925 0.291912 3 6 0 -0.943946 0.655864 -0.343699 4 6 0 -0.716255 1.918726 0.026557 5 1 0 -1.695588 -1.914200 -0.977536 6 1 0 -2.942869 -2.079546 0.380918 7 1 0 -2.455502 0.225023 1.159459 8 1 0 -0.374295 0.203946 -1.175836 9 1 0 -1.259234 2.400857 0.846554 10 1 0 0.031020 2.546693 -0.476213 11 6 0 2.406764 -1.014586 0.127453 12 1 0 2.958820 -1.950375 0.289462 13 1 0 1.314309 -1.122002 0.071771 14 6 0 3.016951 0.153194 0.011661 15 1 0 2.461191 1.086422 -0.150166 16 1 0 4.107598 0.271531 0.067986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1317659 1.4087880 1.0854119 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.8731266664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000023 -0.000084 0.002847 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739588636483E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003355888 -0.003317829 -0.003218740 2 6 -0.000977354 0.000944963 0.002183887 3 6 -0.001219910 0.001157974 -0.000355898 4 6 -0.001684132 0.001302253 0.001540058 5 1 -0.000092269 0.000147034 0.001573198 6 1 0.000144754 -0.000095635 0.000111519 7 1 -0.000102186 -0.000052076 0.000185216 8 1 -0.000066672 0.000091685 -0.000257964 9 1 0.000547295 -0.000407473 -0.001621621 10 1 0.000024742 0.000335009 -0.000217221 11 6 -0.001907365 0.004419702 0.000927163 12 1 -0.000893868 0.000462669 -0.000350002 13 1 -0.000048619 0.000055375 0.000036467 14 6 0.002697081 -0.004237376 -0.000147097 15 1 0.000653809 -0.001033773 -0.000224438 16 1 -0.000431194 0.000227498 -0.000164527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004419702 RMS 0.001494946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987969 RMS 0.000868120 Search for a saddle point. Step number 84 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01004 -0.00461 0.00076 0.00506 0.00800 Eigenvalues --- 0.01138 0.01470 0.01750 0.01797 0.01930 Eigenvalues --- 0.02171 0.02290 0.02572 0.02796 0.03186 Eigenvalues --- 0.03475 0.03782 0.04303 0.05117 0.05319 Eigenvalues --- 0.06027 0.06163 0.06693 0.07920 0.09685 Eigenvalues --- 0.10446 0.12108 0.12303 0.19165 0.24648 Eigenvalues --- 0.25630 0.29957 0.34956 0.35403 0.36333 Eigenvalues --- 0.36601 0.36722 0.36861 0.46051 0.71425 Eigenvalues --- 0.75227 0.83056 Eigenvectors required to have negative eigenvalues: R13 R11 D6 D10 D33 1 0.29352 0.27650 0.24541 -0.24095 0.23256 A5 R12 D5 A25 D17 1 -0.22761 0.22079 0.22025 -0.19974 -0.19670 RFO step: Lambda0=7.665285575D-05 Lambda=-4.61656599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.03373492 RMS(Int)= 0.04258842 Iteration 2 RMS(Cart)= 0.00241714 RMS(Int)= 0.00478446 Iteration 3 RMS(Cart)= 0.00058531 RMS(Int)= 0.00144932 Iteration 4 RMS(Cart)= 0.00005367 RMS(Int)= 0.00144876 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00144876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52818 -0.00447 0.00000 -0.01315 -0.01375 2.51443 R2 2.06975 0.00157 0.00000 0.01554 0.01707 2.08682 R3 2.07438 -0.00020 0.00000 -0.00100 -0.00100 2.07338 R4 6.67090 -0.00006 0.00000 0.08238 0.08337 6.75427 R5 2.74671 -0.00278 0.00000 -0.00654 -0.00683 2.73988 R6 2.08700 -0.00020 0.00000 -0.00077 -0.00077 2.08624 R7 2.52387 -0.00085 0.00000 0.00286 0.00232 2.52619 R8 2.08828 -0.00024 0.00000 -0.00235 -0.00235 2.08593 R9 2.06981 0.00147 0.00000 0.01236 0.01248 2.08228 R10 2.07487 -0.00032 0.00000 -0.00158 -0.00158 2.07328 R11 6.21606 -0.00009 0.00000 0.15121 0.15138 6.36743 R12 8.20663 -0.00029 0.00000 0.12544 0.12635 8.33298 R13 6.20685 -0.00005 0.00000 0.14204 0.14049 6.34734 R14 9.26444 0.00033 0.00000 0.08733 0.08668 9.35111 R15 2.07587 0.00014 0.00000 -0.00264 -0.00264 2.07324 R16 2.07706 -0.00010 0.00000 -0.01351 -0.01401 2.06306 R17 2.49948 0.00499 0.00000 0.01045 0.01093 2.51040 R18 2.07524 0.00061 0.00000 -0.00120 -0.00087 2.07436 R19 2.07585 -0.00043 0.00000 -0.00090 -0.00090 2.07495 A1 2.14421 0.00009 0.00000 0.00509 0.00415 2.14836 A2 2.12832 -0.00006 0.00000 0.01498 0.01488 2.14320 A3 1.26245 0.00019 0.00000 0.00215 0.00372 1.26617 A4 2.01064 -0.00003 0.00000 -0.01999 -0.01906 1.99158 A5 2.35426 -0.00021 0.00000 -0.05627 -0.05610 2.29816 A6 2.15716 -0.00036 0.00000 0.00490 0.00487 2.16204 A7 2.10483 0.00017 0.00000 -0.00189 -0.00188 2.10295 A8 2.02119 0.00019 0.00000 -0.00300 -0.00299 2.01820 A9 2.15943 -0.00133 0.00000 0.00744 0.00672 2.16615 A10 2.02061 0.00052 0.00000 -0.00540 -0.00508 2.01552 A11 2.10315 0.00081 0.00000 -0.00204 -0.00171 2.10144 A12 2.14035 -0.00013 0.00000 0.00904 0.00829 2.14864 A13 2.12926 0.00019 0.00000 -0.00190 -0.00175 2.12751 A14 1.48121 0.00078 0.00000 0.00359 0.00325 1.48447 A15 2.01358 -0.00006 0.00000 -0.00712 -0.00655 2.00703 A16 2.25295 -0.00037 0.00000 -0.03702 -0.03685 2.21610 A17 1.00354 -0.00044 0.00000 0.02049 0.02133 1.02487 A18 1.71535 -0.00024 0.00000 -0.03086 -0.03190 1.68346 A19 0.70485 0.00017 0.00000 0.02753 0.02746 0.73232 A20 1.91324 -0.00026 0.00000 0.01201 0.01362 1.92685 A21 2.20982 -0.00131 0.00000 -0.01717 -0.01692 2.19290 A22 2.00834 -0.00035 0.00000 -0.02402 -0.02664 1.98170 A23 2.13316 0.00160 0.00000 0.00599 0.00483 2.13799 A24 2.14168 -0.00125 0.00000 0.01797 0.02157 2.16325 A25 3.13577 -0.00026 0.00000 -0.04817 -0.04901 3.08676 A26 1.55828 -0.00035 0.00000 0.01102 0.01173 1.57001 A27 0.63354 0.00045 0.00000 0.01513 0.01504 0.64858 A28 2.51136 0.00039 0.00000 0.00860 0.00785 2.51921 A29 2.12907 0.00013 0.00000 0.03092 0.03121 2.16028 A30 2.15156 -0.00011 0.00000 -0.02078 -0.02077 2.13079 A31 2.00256 -0.00002 0.00000 -0.01014 -0.01044 1.99212 A32 2.34056 -0.00062 0.00000 -0.02148 -0.02152 2.31904 D1 -0.00618 0.00021 0.00000 0.01132 0.01051 0.00433 D2 3.13715 -0.00011 0.00000 0.00943 0.00873 -3.13731 D3 3.14135 0.00027 0.00000 -0.00589 -0.00606 3.13528 D4 0.00149 -0.00004 0.00000 -0.00778 -0.00784 -0.00635 D5 0.83059 0.00042 0.00000 0.05762 0.05676 0.88735 D6 -2.30927 0.00011 0.00000 0.05573 0.05498 -2.25429 D7 0.86494 0.00021 0.00000 0.02302 0.02391 0.88885 D8 -2.28222 0.00015 0.00000 0.03927 0.03927 -2.24294 D9 -0.98989 0.00007 0.00000 0.22561 0.22645 -0.76344 D10 -3.04600 0.00001 0.00000 0.21156 0.21077 -2.83523 D11 3.08619 -0.00038 0.00000 -0.02135 -0.02180 3.06439 D12 -0.05572 -0.00009 0.00000 -0.03346 -0.03438 -0.09010 D13 -0.05707 -0.00008 0.00000 -0.01954 -0.02010 -0.07716 D14 3.08422 0.00021 0.00000 -0.03165 -0.03268 3.05154 D15 0.00094 0.00029 0.00000 -0.00585 -0.00678 -0.00584 D16 -3.13803 0.00037 0.00000 -0.01295 -0.01401 3.13114 D17 2.33896 0.00037 0.00000 -0.04610 -0.04750 2.29147 D18 -3.14033 -0.00002 0.00000 0.00681 0.00639 -3.13394 D19 0.00388 0.00007 0.00000 -0.00029 -0.00085 0.00304 D20 -0.80231 0.00007 0.00000 -0.03344 -0.03433 -0.83664 D21 1.71559 0.00060 0.00000 -0.01559 -0.01676 1.69883 D22 -1.42845 0.00052 0.00000 -0.00892 -0.00998 -1.43843 D23 -0.24850 -0.00016 0.00000 0.00627 0.00606 -0.24244 D24 -0.53806 -0.00027 0.00000 0.02682 0.02752 -0.51053 D25 1.70730 0.00011 0.00000 0.02312 0.02310 1.73041 D26 -2.86764 -0.00010 0.00000 0.04784 0.04784 -2.81980 D27 2.04503 0.00002 0.00000 -0.01853 -0.01866 2.02637 D28 -1.34178 0.00037 0.00000 -0.01325 -0.01039 -1.35217 D29 -1.40968 -0.00020 0.00000 0.01118 0.01242 -1.39726 D30 1.30904 0.00007 0.00000 0.03604 0.03606 1.34510 D31 2.14994 0.00017 0.00000 0.02061 0.02175 2.17169 D32 -2.60247 -0.00004 0.00000 -0.23730 -0.23441 -2.83688 D33 0.54170 0.00011 0.00000 -0.21204 -0.21384 0.32786 D34 0.56429 -0.00003 0.00000 -0.00828 -0.01104 0.55325 D35 0.27379 -0.00006 0.00000 -0.00369 -0.00691 0.26688 D36 -2.86752 -0.00010 0.00000 -0.00703 -0.01002 -2.87754 D37 -2.85100 0.00006 0.00000 -0.00221 -0.00126 -2.85225 D38 -3.14150 0.00003 0.00000 0.00238 0.00288 -3.13863 D39 0.00038 -0.00001 0.00000 -0.00096 -0.00023 0.00014 D40 0.28784 -0.00010 0.00000 -0.02930 -0.02366 0.26418 D41 -0.00266 -0.00013 0.00000 -0.02471 -0.01953 -0.02219 D42 3.13921 -0.00017 0.00000 -0.02805 -0.02264 3.11657 D43 -0.29445 -0.00010 0.00000 -0.00086 -0.00058 -0.29503 D44 0.21055 -0.00039 0.00000 -0.02066 -0.01897 0.19158 D45 -2.93130 -0.00035 0.00000 -0.01759 -0.01609 -2.94739 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.104976 0.001800 NO RMS Displacement 0.034409 0.001200 NO Predicted change in Energy=-8.657217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906924 1.224269 -0.256516 2 6 0 -0.985784 0.421034 -0.782598 3 6 0 -0.204854 -0.526844 -0.011990 4 6 0 0.660470 -1.394707 -0.545909 5 1 0 -2.151319 1.237491 0.820319 6 1 0 -2.483960 1.939549 -0.855869 7 1 0 -0.773044 0.446401 -1.865599 8 1 0 -0.355156 -0.488567 1.080887 9 1 0 0.850364 -1.466153 -1.628967 10 1 0 1.240410 -2.090379 0.073294 11 6 0 1.993654 1.660657 2.264239 12 1 0 2.120933 2.617055 2.786498 13 1 0 1.076157 1.604135 1.675287 14 6 0 2.893481 0.685661 2.331084 15 1 0 2.788881 -0.277703 1.815383 16 1 0 3.817859 0.784157 2.915432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330581 0.000000 3 C 2.454227 1.449883 0.000000 4 C 3.678898 2.462334 1.336802 0.000000 5 H 1.104299 2.143459 2.755784 4.086710 0.000000 6 H 1.097187 2.134429 3.462593 4.593558 1.847468 7 H 2.116579 1.103990 2.169311 2.680713 3.120836 8 H 2.670288 2.167404 1.103828 2.121096 2.504671 9 H 4.089575 2.765728 2.147184 1.101897 4.724277 10 H 4.582725 3.463478 2.130892 1.097134 4.810051 11 C 4.664670 4.438122 3.847053 4.359995 4.409623 12 H 5.236737 5.216574 4.808838 5.415914 4.901142 13 H 3.574204 3.419434 3.004824 3.754938 3.358869 14 C 5.479932 4.981339 4.069378 4.194205 5.294992 15 H 5.347829 4.635282 3.516221 3.369500 5.262276 16 H 6.559580 6.073077 5.144972 5.166956 6.342405 6 7 8 9 10 6 H 0.000000 7 H 2.485212 0.000000 8 H 3.765445 3.119387 0.000000 9 H 4.828478 2.519784 3.122861 0.000000 10 H 5.565482 3.774725 2.475252 1.854585 0.000000 11 C 5.464602 5.117088 3.396527 5.122607 4.408842 12 H 5.910235 5.893118 4.322617 6.146809 5.504247 13 H 4.381060 4.159058 2.604107 4.516165 4.030235 14 C 6.375403 5.577884 3.673615 4.948397 3.941656 15 H 6.313054 5.173129 3.235571 4.127203 2.952699 16 H 7.434417 6.636921 4.732805 5.875498 4.794158 11 12 13 14 15 11 C 0.000000 12 H 1.097111 0.000000 13 H 1.091723 1.830943 0.000000 14 C 1.328448 2.129440 2.139236 0.000000 15 H 2.142685 3.125515 2.548405 1.097706 0.000000 16 H 2.126036 2.501139 3.118854 1.098016 1.842946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184000 -1.468975 -0.121718 2 6 0 -1.915752 -0.237893 0.305980 3 6 0 -0.985414 0.660533 -0.349355 4 6 0 -0.775272 1.926323 0.025687 5 1 0 -1.712768 -1.912427 -1.016574 6 1 0 -2.887447 -2.136381 0.391656 7 1 0 -2.409333 0.161290 1.209210 8 1 0 -0.427496 0.229597 -1.198742 9 1 0 -1.301611 2.399041 0.870484 10 1 0 -0.054391 2.572023 -0.491134 11 6 0 2.451467 -1.004513 0.114627 12 1 0 3.017891 -1.932032 0.264708 13 1 0 1.370693 -1.154517 0.078802 14 6 0 3.039299 0.182677 0.015581 15 1 0 2.493401 1.123530 -0.131894 16 1 0 4.129099 0.300971 0.078672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0666684 1.3851863 1.0688058 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.5025217353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002390 -0.001433 -0.006376 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.742051620828E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004475763 0.004202431 0.007562405 2 6 0.003198012 -0.003268927 -0.003996276 3 6 0.002660650 -0.001618878 0.000042843 4 6 -0.001842084 0.002511451 -0.001993737 5 1 0.001261602 -0.000902573 -0.003613110 6 1 0.000220158 -0.000452485 -0.001142870 7 1 0.000033786 -0.000137480 -0.000787916 8 1 -0.000171635 -0.000447075 0.000892445 9 1 -0.000953974 0.000472554 0.002819627 10 1 -0.000012354 -0.000242475 0.000115585 11 6 0.006158621 -0.001635156 0.000835969 12 1 0.000891030 0.000866166 0.001395676 13 1 -0.003880729 -0.002933424 -0.002568421 14 6 -0.002032238 0.003222404 0.000542649 15 1 -0.001437144 0.000561311 -0.000770963 16 1 0.000382061 -0.000197844 0.000666094 ------------------------------------------------------------------- Cartesian Forces: Max 0.007562405 RMS 0.002399885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004572133 RMS 0.001119353 Search for a saddle point. Step number 85 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01019 -0.00109 0.00080 0.00473 0.00849 Eigenvalues --- 0.01181 0.01460 0.01743 0.01792 0.01971 Eigenvalues --- 0.02186 0.02352 0.02580 0.02881 0.03209 Eigenvalues --- 0.03512 0.03788 0.04385 0.05155 0.05362 Eigenvalues --- 0.06036 0.06212 0.06693 0.07924 0.09601 Eigenvalues --- 0.10451 0.12106 0.12304 0.19183 0.24938 Eigenvalues --- 0.25801 0.29983 0.34950 0.35406 0.36365 Eigenvalues --- 0.36607 0.36720 0.36864 0.46083 0.71428 Eigenvalues --- 0.75422 0.83130 Eigenvectors required to have negative eigenvalues: D10 D33 D9 D32 D6 1 -0.36706 0.34167 -0.31218 0.30580 0.21182 R13 A5 D5 R11 A25 1 0.20999 -0.19948 0.19041 0.18959 -0.18419 RFO step: Lambda0=3.521172292D-04 Lambda=-1.26796073D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.00456507 RMS(Int)= 0.03528840 Iteration 2 RMS(Cart)= 0.00091756 RMS(Int)= 0.03449802 Iteration 3 RMS(Cart)= 0.00086838 RMS(Int)= 0.03375011 Iteration 4 RMS(Cart)= 0.00082361 RMS(Int)= 0.03304086 Iteration 5 RMS(Cart)= 0.00078269 RMS(Int)= 0.03236693 Iteration 6 RMS(Cart)= 0.00074516 RMS(Int)= 0.03172539 Iteration 7 RMS(Cart)= 0.00071062 RMS(Int)= 0.03111367 Iteration 8 RMS(Cart)= 0.00067872 RMS(Int)= 0.03052946 Iteration 9 RMS(Cart)= 0.00064920 RMS(Int)= 0.02997072 Iteration 10 RMS(Cart)= 0.00062179 RMS(Int)= 0.02943563 Iteration 11 RMS(Cart)= 0.00059628 RMS(Int)= 0.02892253 Iteration 12 RMS(Cart)= 0.00057250 RMS(Int)= 0.02842994 Iteration 13 RMS(Cart)= 0.00055026 RMS(Int)= 0.02795653 Iteration 14 RMS(Cart)= 0.00052944 RMS(Int)= 0.02750106 Iteration 15 RMS(Cart)= 0.00050991 RMS(Int)= 0.02706243 Iteration 16 RMS(Cart)= 0.00049154 RMS(Int)= 0.02663963 Iteration 17 RMS(Cart)= 0.00047426 RMS(Int)= 0.02623173 Iteration 18 RMS(Cart)= 0.00045796 RMS(Int)= 0.02583788 Iteration 19 RMS(Cart)= 0.00044256 RMS(Int)= 0.02545729 Iteration 20 RMS(Cart)= 0.00042801 RMS(Int)= 0.02508924 Iteration 21 RMS(Cart)= 0.00041422 RMS(Int)= 0.02473306 Iteration 22 RMS(Cart)= 0.00040116 RMS(Int)= 0.02438814 Iteration 23 RMS(Cart)= 0.00038875 RMS(Int)= 0.02405391 Iteration 24 RMS(Cart)= 0.00037696 RMS(Int)= 0.02372983 Iteration 25 RMS(Cart)= 0.00036575 RMS(Int)= 0.02341541 Iteration 26 RMS(Cart)= 0.00035507 RMS(Int)= 0.02311019 Iteration 27 RMS(Cart)= 0.00034489 RMS(Int)= 0.02281373 Iteration 28 RMS(Cart)= 0.00033518 RMS(Int)= 0.02252563 Iteration 29 RMS(Cart)= 0.00032590 RMS(Int)= 0.02224552 Iteration 30 RMS(Cart)= 0.00031704 RMS(Int)= 0.02197305 Iteration 31 RMS(Cart)= 0.00030855 RMS(Int)= 0.02170788 Iteration 32 RMS(Cart)= 0.00030043 RMS(Int)= 0.02144970 Iteration 33 RMS(Cart)= 0.00029265 RMS(Int)= 0.02119821 Iteration 34 RMS(Cart)= 0.00028519 RMS(Int)= 0.02095316 Iteration 35 RMS(Cart)= 0.00027803 RMS(Int)= 0.02071426 Iteration 36 RMS(Cart)= 0.00027116 RMS(Int)= 0.02048128 Iteration 37 RMS(Cart)= 0.00026455 RMS(Int)= 0.02025398 Iteration 38 RMS(Cart)= 0.00025820 RMS(Int)= 0.02003215 Iteration 39 RMS(Cart)= 0.00025209 RMS(Int)= 0.01981558 Iteration 40 RMS(Cart)= 0.00024621 RMS(Int)= 0.01960407 Iteration 41 RMS(Cart)= 0.00024054 RMS(Int)= 0.01939743 Iteration 42 RMS(Cart)= 0.00023509 RMS(Int)= 0.01919549 Iteration 43 RMS(Cart)= 0.00022982 RMS(Int)= 0.01899808 Iteration 44 RMS(Cart)= 0.00022475 RMS(Int)= 0.01880504 Iteration 45 RMS(Cart)= 0.00021984 RMS(Int)= 0.01861621 Iteration 46 RMS(Cart)= 0.00021511 RMS(Int)= 0.01843146 Iteration 47 RMS(Cart)= 0.00021054 RMS(Int)= 0.01825064 Iteration 48 RMS(Cart)= 0.00020612 RMS(Int)= 0.01807363 Iteration 49 RMS(Cart)= 0.00020184 RMS(Int)= 0.01790029 Iteration 50 RMS(Cart)= 0.00019770 RMS(Int)= 0.01773051 Iteration 51 RMS(Cart)= 0.00019370 RMS(Int)= 0.01756418 Iteration 52 RMS(Cart)= 0.00018983 RMS(Int)= 0.01740118 Iteration 53 RMS(Cart)= 0.00018607 RMS(Int)= 0.01724140 Iteration 54 RMS(Cart)= 0.00018243 RMS(Int)= 0.01708476 Iteration 55 RMS(Cart)= 0.00017890 RMS(Int)= 0.01693115 Iteration 56 RMS(Cart)= 0.00017548 RMS(Int)= 0.01678049 Iteration 57 RMS(Cart)= 0.00017216 RMS(Int)= 0.01663268 Iteration 58 RMS(Cart)= 0.00016894 RMS(Int)= 0.01648763 Iteration 59 RMS(Cart)= 0.00016582 RMS(Int)= 0.01634528 Iteration 60 RMS(Cart)= 0.00016278 RMS(Int)= 0.01620554 Iteration 61 RMS(Cart)= 0.00015983 RMS(Int)= 0.01606833 Iteration 62 RMS(Cart)= 0.00015696 RMS(Int)= 0.01593359 Iteration 63 RMS(Cart)= 0.00015418 RMS(Int)= 0.01580124 Iteration 64 RMS(Cart)= 0.00015147 RMS(Int)= 0.01567123 Iteration 65 RMS(Cart)= 0.00014883 RMS(Int)= 0.01554348 Iteration 66 RMS(Cart)= 0.00014627 RMS(Int)= 0.01541793 Iteration 67 RMS(Cart)= 0.00014377 RMS(Int)= 0.01529454 Iteration 68 RMS(Cart)= 0.00014134 RMS(Int)= 0.01517322 Iteration 69 RMS(Cart)= 0.00013898 RMS(Int)= 0.01505395 Iteration 70 RMS(Cart)= 0.00013667 RMS(Int)= 0.01493665 Iteration 71 RMS(Cart)= 0.00013443 RMS(Int)= 0.01482128 Iteration 72 RMS(Cart)= 0.00013224 RMS(Int)= 0.01470780 Iteration 73 RMS(Cart)= 0.00013011 RMS(Int)= 0.01459615 Iteration 74 RMS(Cart)= 0.00012803 RMS(Int)= 0.01448628 Iteration 75 RMS(Cart)= 0.00012600 RMS(Int)= 0.01437816 Iteration 76 RMS(Cart)= 0.00012403 RMS(Int)= 0.01427174 Iteration 77 RMS(Cart)= 0.00012210 RMS(Int)= 0.01416697 Iteration 78 RMS(Cart)= 0.00012021 RMS(Int)= 0.01406383 Iteration 79 RMS(Cart)= 0.00011837 RMS(Int)= 0.01396226 Iteration 80 RMS(Cart)= 0.00011658 RMS(Int)= 0.01386224 Iteration 81 RMS(Cart)= 0.00011483 RMS(Int)= 0.01376373 Iteration 82 RMS(Cart)= 0.00011311 RMS(Int)= 0.01366668 Iteration 83 RMS(Cart)= 0.00011144 RMS(Int)= 0.01357108 Iteration 84 RMS(Cart)= 0.00010981 RMS(Int)= 0.01347688 Iteration 85 RMS(Cart)= 0.00010821 RMS(Int)= 0.01338405 Iteration 86 RMS(Cart)= 0.00010665 RMS(Int)= 0.01329256 Iteration 87 RMS(Cart)= 0.00010512 RMS(Int)= 0.01320239 Iteration 88 RMS(Cart)= 0.00010363 RMS(Int)= 0.01311350 Iteration 89 RMS(Cart)= 0.00010217 RMS(Int)= 0.01302586 Iteration 90 RMS(Cart)= 0.00010074 RMS(Int)= 0.01293945 Iteration 91 RMS(Cart)= 0.00009934 RMS(Int)= 0.01285424 Iteration 92 RMS(Cart)= 0.00009797 RMS(Int)= 0.01277021 Iteration 93 RMS(Cart)= 0.00009664 RMS(Int)= 0.01268733 Iteration 94 RMS(Cart)= 0.00009532 RMS(Int)= 0.01260557 Iteration 95 RMS(Cart)= 0.00009404 RMS(Int)= 0.01252492 Iteration 96 RMS(Cart)= 0.00009278 RMS(Int)= 0.01244534 Iteration 97 RMS(Cart)= 0.00009155 RMS(Int)= 0.01236683 Iteration 98 RMS(Cart)= 0.00009035 RMS(Int)= 0.01228935 Iteration 99 RMS(Cart)= 0.00008917 RMS(Int)= 0.01221288 Iteration100 RMS(Cart)= 0.00008801 RMS(Int)= 0.01213741 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00410857 RMS(Int)= 0.03176504 Iteration 2 RMS(Cart)= 0.00091860 RMS(Int)= 0.03097366 Iteration 3 RMS(Cart)= 0.00085637 RMS(Int)= 0.03023603 Iteration 4 RMS(Cart)= 0.00080126 RMS(Int)= 0.02954599 Iteration 5 RMS(Cart)= 0.00075217 RMS(Int)= 0.02889833 Iteration 6 RMS(Cart)= 0.00070820 RMS(Int)= 0.02828863 Iteration 7 RMS(Cart)= 0.00066861 RMS(Int)= 0.02771308 Iteration 8 RMS(Cart)= 0.00063281 RMS(Int)= 0.02716843 Iteration 9 RMS(Cart)= 0.00060029 RMS(Int)= 0.02665182 Iteration 10 RMS(Cart)= 0.00057063 RMS(Int)= 0.02616080 Iteration 11 RMS(Cart)= 0.00054348 RMS(Int)= 0.02569318 Iteration 12 RMS(Cart)= 0.00051855 RMS(Int)= 0.02524706 Iteration 13 RMS(Cart)= 0.00049558 RMS(Int)= 0.02482073 Iteration 14 RMS(Cart)= 0.00047435 RMS(Int)= 0.02441271 Iteration 15 RMS(Cart)= 0.00045469 RMS(Int)= 0.02402162 Iteration 16 RMS(Cart)= 0.00043643 RMS(Int)= 0.02364628 Iteration 17 RMS(Cart)= 0.00041941 RMS(Int)= 0.02328560 Iteration 18 RMS(Cart)= 0.00040353 RMS(Int)= 0.02293859 Iteration 19 RMS(Cart)= 0.00038868 RMS(Int)= 0.02260438 Iteration 20 RMS(Cart)= 0.00037476 RMS(Int)= 0.02228216 Iteration 21 RMS(Cart)= 0.00036169 RMS(Int)= 0.02197119 Iteration 22 RMS(Cart)= 0.00034940 RMS(Int)= 0.02167081 Iteration 23 RMS(Cart)= 0.00033782 RMS(Int)= 0.02138040 Iteration 24 RMS(Cart)= 0.00032689 RMS(Int)= 0.02109940 Iteration 25 RMS(Cart)= 0.00031656 RMS(Int)= 0.02082730 Iteration 26 RMS(Cart)= 0.00030678 RMS(Int)= 0.02056361 Iteration 27 RMS(Cart)= 0.00029751 RMS(Int)= 0.02030790 Iteration 28 RMS(Cart)= 0.00028872 RMS(Int)= 0.02005977 Iteration 29 RMS(Cart)= 0.00028036 RMS(Int)= 0.01981882 Iteration 30 RMS(Cart)= 0.00027241 RMS(Int)= 0.01958472 Iteration 31 RMS(Cart)= 0.00026484 RMS(Int)= 0.01935713 Iteration 32 RMS(Cart)= 0.00025763 RMS(Int)= 0.01913576 Iteration 33 RMS(Cart)= 0.00025074 RMS(Int)= 0.01892031 Iteration 34 RMS(Cart)= 0.00024416 RMS(Int)= 0.01871053 Iteration 35 RMS(Cart)= 0.00023787 RMS(Int)= 0.01850616 Iteration 36 RMS(Cart)= 0.00023184 RMS(Int)= 0.01830697 Iteration 37 RMS(Cart)= 0.00022608 RMS(Int)= 0.01811274 Iteration 38 RMS(Cart)= 0.00022055 RMS(Int)= 0.01792327 Iteration 39 RMS(Cart)= 0.00021524 RMS(Int)= 0.01773837 Iteration 40 RMS(Cart)= 0.00021015 RMS(Int)= 0.01755784 Iteration 41 RMS(Cart)= 0.00020526 RMS(Int)= 0.01738153 Iteration 42 RMS(Cart)= 0.00020055 RMS(Int)= 0.01720926 Iteration 43 RMS(Cart)= 0.00019603 RMS(Int)= 0.01704088 Iteration 44 RMS(Cart)= 0.00019167 RMS(Int)= 0.01687626 Iteration 45 RMS(Cart)= 0.00018747 RMS(Int)= 0.01671525 Iteration 46 RMS(Cart)= 0.00018342 RMS(Int)= 0.01655771 Iteration 47 RMS(Cart)= 0.00017952 RMS(Int)= 0.01640354 Iteration 48 RMS(Cart)= 0.00017575 RMS(Int)= 0.01625260 Iteration 49 RMS(Cart)= 0.00017211 RMS(Int)= 0.01610480 Iteration 50 RMS(Cart)= 0.00016860 RMS(Int)= 0.01596001 Iteration 51 RMS(Cart)= 0.00016520 RMS(Int)= 0.01581815 Iteration 52 RMS(Cart)= 0.00016191 RMS(Int)= 0.01567912 Iteration 53 RMS(Cart)= 0.00015873 RMS(Int)= 0.01554282 Iteration 54 RMS(Cart)= 0.00015566 RMS(Int)= 0.01540916 Iteration 55 RMS(Cart)= 0.00015268 RMS(Int)= 0.01527807 Iteration 56 RMS(Cart)= 0.00014979 RMS(Int)= 0.01514946 Iteration 57 RMS(Cart)= 0.00014699 RMS(Int)= 0.01502325 Iteration 58 RMS(Cart)= 0.00014427 RMS(Int)= 0.01489938 Iteration 59 RMS(Cart)= 0.00014164 RMS(Int)= 0.01477778 Iteration 60 RMS(Cart)= 0.00013909 RMS(Int)= 0.01465837 Iteration 61 RMS(Cart)= 0.00013661 RMS(Int)= 0.01454109 Iteration 62 RMS(Cart)= 0.00013420 RMS(Int)= 0.01442588 Iteration 63 RMS(Cart)= 0.00013186 RMS(Int)= 0.01431269 Iteration 64 RMS(Cart)= 0.00012958 RMS(Int)= 0.01420145 Iteration 65 RMS(Cart)= 0.00012737 RMS(Int)= 0.01409212 Iteration 66 RMS(Cart)= 0.00012522 RMS(Int)= 0.01398463 Iteration 67 RMS(Cart)= 0.00012313 RMS(Int)= 0.01387894 Iteration 68 RMS(Cart)= 0.00012109 RMS(Int)= 0.01377500 Iteration 69 RMS(Cart)= 0.00011911 RMS(Int)= 0.01367276 Iteration 70 RMS(Cart)= 0.00011718 RMS(Int)= 0.01357219 Iteration 71 RMS(Cart)= 0.00011530 RMS(Int)= 0.01347322 Iteration 72 RMS(Cart)= 0.00011347 RMS(Int)= 0.01337584 Iteration 73 RMS(Cart)= 0.00011168 RMS(Int)= 0.01327999 Iteration 74 RMS(Cart)= 0.00010994 RMS(Int)= 0.01318563 Iteration 75 RMS(Cart)= 0.00010825 RMS(Int)= 0.01309273 Iteration 76 RMS(Cart)= 0.00010659 RMS(Int)= 0.01300125 Iteration 77 RMS(Cart)= 0.00010498 RMS(Int)= 0.01291117 Iteration 78 RMS(Cart)= 0.00010340 RMS(Int)= 0.01282243 Iteration 79 RMS(Cart)= 0.00010186 RMS(Int)= 0.01273502 Iteration 80 RMS(Cart)= 0.00010036 RMS(Int)= 0.01264890 Iteration 81 RMS(Cart)= 0.00009889 RMS(Int)= 0.01256403 Iteration 82 RMS(Cart)= 0.00009746 RMS(Int)= 0.01248040 Iteration 83 RMS(Cart)= 0.00009606 RMS(Int)= 0.01239797 Iteration 84 RMS(Cart)= 0.00009470 RMS(Int)= 0.01231672 Iteration 85 RMS(Cart)= 0.00009336 RMS(Int)= 0.01223661 Iteration 86 RMS(Cart)= 0.00009205 RMS(Int)= 0.01215763 Iteration 87 RMS(Cart)= 0.00009078 RMS(Int)= 0.01207975 Iteration 88 RMS(Cart)= 0.00008953 RMS(Int)= 0.01200294 Iteration 89 RMS(Cart)= 0.00008830 RMS(Int)= 0.01192717 Iteration 90 RMS(Cart)= 0.00008711 RMS(Int)= 0.01185244 Iteration 91 RMS(Cart)= 0.00008594 RMS(Int)= 0.01177871 Iteration 92 RMS(Cart)= 0.00008479 RMS(Int)= 0.01170597 Iteration 93 RMS(Cart)= 0.00008367 RMS(Int)= 0.01163419 Iteration 94 RMS(Cart)= 0.00008257 RMS(Int)= 0.01156335 Iteration 95 RMS(Cart)= 0.00008150 RMS(Int)= 0.01149344 Iteration 96 RMS(Cart)= 0.00008045 RMS(Int)= 0.01142443 Iteration 97 RMS(Cart)= 0.00007941 RMS(Int)= 0.01135631 Iteration 98 RMS(Cart)= 0.00007840 RMS(Int)= 0.01128905 Iteration 99 RMS(Cart)= 0.00007741 RMS(Int)= 0.01122265 Iteration100 RMS(Cart)= 0.00007644 RMS(Int)= 0.01115708 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 9.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00462433 RMS(Int)= 0.02738196 Iteration 2 RMS(Cart)= 0.00432331 RMS(Int)= 0.02361596 Iteration 3 RMS(Cart)= 0.00416429 RMS(Int)= 0.01999291 Iteration 4 RMS(Cart)= 0.00413167 RMS(Int)= 0.01640197 Iteration 5 RMS(Cart)= 0.00423280 RMS(Int)= 0.01272709 Iteration 6 RMS(Cart)= 0.00450895 RMS(Int)= 0.00882065 Iteration 7 RMS(Cart)= 0.00504692 RMS(Int)= 0.00450274 Iteration 8 RMS(Cart)= 0.00510274 RMS(Int)= 0.00093863 Iteration 9 RMS(Cart)= 0.00033084 RMS(Int)= 0.00041957 Iteration 10 RMS(Cart)= 0.00004256 RMS(Int)= 0.00041816 Iteration 11 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041816 ITry= 3 IFail=0 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51443 0.00457 0.00000 0.00886 0.00717 2.52161 R2 2.08682 -0.00329 0.00000 -0.01442 -0.01186 2.07497 R3 2.07338 0.00021 0.00000 0.00037 0.00029 2.07368 R4 6.75427 -0.00036 0.00000 0.02914 0.02321 6.77748 R5 2.73988 -0.00008 0.00000 0.00653 0.00525 2.74514 R6 2.08624 0.00078 0.00000 0.00015 0.00012 2.08636 R7 2.52619 -0.00423 0.00000 0.00020 0.00023 2.52642 R8 2.08593 0.00089 0.00000 0.00156 0.00125 2.08718 R9 2.08228 -0.00262 0.00000 -0.00942 -0.00721 2.07508 R10 2.07328 0.00021 0.00000 0.00077 0.00062 2.07390 R11 6.36743 0.00013 0.00000 0.13693 0.10981 6.47724 R12 8.33298 0.00198 0.00000 0.15820 0.12580 8.45878 R13 6.34734 -0.00140 0.00000 0.14455 0.11648 6.46382 R14 9.35111 -0.00026 0.00000 0.06237 0.04968 9.40080 R15 2.07324 0.00152 0.00000 0.00199 0.00160 2.07483 R16 2.06306 0.00313 0.00000 0.00843 0.00743 2.07049 R17 2.51040 -0.00430 0.00000 -0.00846 -0.00684 2.50357 R18 2.07436 0.00030 0.00000 -0.00277 -0.00208 2.07228 R19 2.07495 0.00066 0.00000 0.00130 0.00104 2.07599 A1 2.14836 -0.00033 0.00000 0.00036 0.00008 2.14844 A2 2.14320 -0.00072 0.00000 -0.00919 -0.00794 2.13527 A3 1.26617 -0.00004 0.00000 -0.02830 -0.02321 1.24296 A4 1.99158 0.00105 0.00000 0.00871 0.00772 1.99930 A5 2.29816 0.00065 0.00000 -0.04183 -0.03433 2.26383 A6 2.16204 -0.00169 0.00000 -0.00354 -0.00323 2.15881 A7 2.10295 0.00088 0.00000 0.00116 0.00110 2.10405 A8 2.01820 0.00082 0.00000 0.00238 0.00208 2.02027 A9 2.16615 -0.00158 0.00000 0.00134 0.00155 2.16769 A10 2.01552 0.00112 0.00000 0.00048 0.00014 2.01567 A11 2.10144 0.00046 0.00000 -0.00176 -0.00165 2.09979 A12 2.14864 0.00015 0.00000 -0.00064 -0.00069 2.14795 A13 2.12751 -0.00019 0.00000 0.00547 0.00382 2.13133 A14 1.48447 -0.00029 0.00000 -0.00039 -0.00068 1.48378 A15 2.00703 0.00004 0.00000 -0.00481 -0.00312 2.00391 A16 2.21610 0.00020 0.00000 -0.05170 -0.04141 2.17469 A17 1.02487 0.00018 0.00000 0.05424 0.04373 1.06860 A18 1.68346 0.00108 0.00000 -0.05394 -0.04339 1.64007 A19 0.73232 0.00008 0.00000 0.04286 0.03444 0.76676 A20 1.92685 0.00040 0.00000 -0.01419 -0.01167 1.91518 A21 2.19290 0.00013 0.00000 0.01472 0.01168 2.20458 A22 1.98170 0.00133 0.00000 0.02168 0.01778 1.99948 A23 2.13799 -0.00049 0.00000 0.00264 0.00235 2.14035 A24 2.16325 -0.00083 0.00000 -0.02428 -0.02011 2.14314 A25 3.08676 0.00164 0.00000 0.06376 0.05127 3.13803 A26 1.57001 -0.00037 0.00000 -0.01520 -0.01234 1.55767 A27 0.64858 -0.00074 0.00000 -0.00470 -0.00398 0.64461 A28 2.51921 0.00012 0.00000 0.00306 0.00261 2.52182 A29 2.16028 -0.00102 0.00000 -0.01665 -0.01361 2.14667 A30 2.13079 0.00040 0.00000 0.01180 0.00951 2.14030 A31 1.99212 0.00062 0.00000 0.00482 0.00404 1.99616 A32 2.31904 0.00091 0.00000 0.00446 0.00360 2.32263 D1 0.00433 -0.00016 0.00000 -0.00398 -0.00333 0.00100 D2 -3.13731 0.00005 0.00000 0.01017 0.00802 -3.12929 D3 3.13528 -0.00008 0.00000 -0.01797 -0.01441 3.12088 D4 -0.00635 0.00013 0.00000 -0.00382 -0.00306 -0.00941 D5 0.88735 -0.00076 0.00000 0.04931 0.03986 0.92721 D6 -2.25429 -0.00055 0.00000 0.06346 0.05121 -2.20308 D7 0.88885 0.00002 0.00000 0.03449 0.02683 0.91568 D8 -2.24294 -0.00005 0.00000 0.04748 0.03721 -2.20573 D9 -0.76344 -0.00046 0.00000 0.04728 0.03820 -0.72525 D10 -2.83523 0.00046 0.00000 0.08888 0.07011 -2.76511 D11 3.06439 0.00013 0.00000 -0.03689 -0.02934 3.03505 D12 -0.09010 0.00025 0.00000 -0.03162 -0.02507 -0.11517 D13 -0.07716 -0.00007 0.00000 -0.05041 -0.04019 -0.11735 D14 3.05154 0.00005 0.00000 -0.04514 -0.03592 3.01561 D15 -0.00584 -0.00007 0.00000 0.00061 0.00063 -0.00520 D16 3.13114 0.00012 0.00000 0.00336 0.00289 3.13403 D17 2.29147 0.00002 0.00000 -0.06622 -0.05281 2.23866 D18 -3.13394 -0.00021 0.00000 -0.00493 -0.00384 -3.13777 D19 0.00304 -0.00002 0.00000 -0.00217 -0.00158 0.00145 D20 -0.83664 -0.00012 0.00000 -0.07175 -0.05727 -0.89391 D21 1.69883 0.00007 0.00000 -0.03723 -0.02963 1.66921 D22 -1.43843 -0.00011 0.00000 -0.03983 -0.03175 -1.47018 D23 -0.24244 0.00018 0.00000 0.01537 0.01175 -0.23069 D24 -0.51053 -0.00022 0.00000 0.04083 0.03246 -0.47808 D25 1.73041 -0.00018 0.00000 0.01448 0.01236 1.74276 D26 -2.81980 -0.00011 0.00000 0.06945 0.05444 -2.76535 D27 2.02637 -0.00044 0.00000 -0.04490 -0.03547 1.99090 D28 -1.35217 -0.00032 0.00000 -0.03061 -0.02452 -1.37669 D29 -1.39726 -0.00011 0.00000 0.01792 0.01417 -1.38309 D30 1.34510 -0.00014 0.00000 0.02528 0.02053 1.36563 D31 2.17169 -0.00063 0.00000 0.01825 0.01430 2.18599 D32 -2.83688 0.00036 0.00000 -0.05227 -0.04253 -2.87941 D33 0.32786 -0.00028 0.00000 -0.05457 -0.04358 0.28428 D34 0.55325 -0.00077 0.00000 -0.01712 -0.01339 0.53986 D35 0.26688 -0.00030 0.00000 -0.00687 -0.00486 0.26202 D36 -2.87754 -0.00046 0.00000 -0.01827 -0.01418 -2.89172 D37 -2.85225 -0.00051 0.00000 -0.00301 -0.00263 -2.85488 D38 -3.13863 -0.00004 0.00000 0.00723 0.00590 -3.13273 D39 0.00014 -0.00020 0.00000 -0.00416 -0.00342 -0.00328 D40 0.26418 0.00020 0.00000 -0.00032 -0.00134 0.26284 D41 -0.02219 0.00067 0.00000 0.00993 0.00719 -0.01501 D42 3.11657 0.00051 0.00000 -0.00147 -0.00213 3.11444 D43 -0.29503 0.00011 0.00000 -0.00960 -0.00748 -0.30251 D44 0.19158 -0.00021 0.00000 -0.02473 -0.02011 0.17147 D45 -2.94739 -0.00006 0.00000 -0.01417 -0.01151 -2.95890 Item Value Threshold Converged? Maximum Force 0.004572 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.117830 0.001800 NO RMS Displacement 0.036501 0.001200 NO Predicted change in Energy=-3.077096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915128 1.222590 -0.256840 2 6 0 -0.973716 0.435082 -0.780417 3 6 0 -0.225514 -0.545813 -0.013427 4 6 0 0.634782 -1.419337 -0.546545 5 1 0 -2.200734 1.192495 0.802964 6 1 0 -2.453791 1.969838 -0.853183 7 1 0 -0.711659 0.508755 -1.850384 8 1 0 -0.401005 -0.531001 1.076931 9 1 0 0.846146 -1.471309 -1.622840 10 1 0 1.187803 -2.142039 0.066879 11 6 0 2.001697 1.665695 2.269924 12 1 0 2.107343 2.627968 2.787974 13 1 0 1.084694 1.564955 1.678808 14 6 0 2.921952 0.714824 2.334351 15 1 0 2.826293 -0.245114 1.812902 16 1 0 3.852006 0.828466 2.907875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334376 0.000000 3 C 2.457904 1.452664 0.000000 4 C 3.683171 2.465934 1.336925 0.000000 5 H 1.098026 2.141575 2.754941 4.084481 0.000000 6 H 1.097343 2.133399 3.463943 4.595630 1.846923 7 H 2.120680 1.104053 2.173214 2.688947 3.118510 8 H 2.673312 2.170496 1.104490 2.120771 2.506894 9 H 4.092394 2.766930 2.143644 1.098084 4.718459 10 H 4.588431 3.468663 2.133507 1.097460 4.810730 11 C 4.682136 4.435321 3.881356 4.395267 4.476194 12 H 5.237008 5.199527 4.833523 5.446845 4.955842 13 H 3.586486 3.400213 3.005935 3.749749 3.420506 14 C 5.510847 4.995624 4.124052 4.252687 5.367981 15 H 5.377645 4.650595 3.569233 3.427610 5.325194 16 H 6.590189 6.086529 5.200847 5.228399 6.418631 6 7 8 9 10 6 H 0.000000 7 H 2.482781 0.000000 8 H 3.767421 3.121982 0.000000 9 H 4.829436 2.529661 3.119027 0.000000 10 H 5.569133 3.782930 2.477894 1.849800 0.000000 11 C 5.449557 5.067322 3.467229 5.131248 4.473776 12 H 5.873252 5.826851 4.381616 6.152233 5.568022 13 H 4.369872 4.098493 2.638672 4.491847 4.043606 14 C 6.374483 5.545953 3.765000 4.974687 4.038609 15 H 6.316115 5.148309 3.322474 4.150767 3.054762 16 H 7.430434 6.600778 4.825826 5.903519 4.898278 11 12 13 14 15 11 C 0.000000 12 H 1.097955 0.000000 13 H 1.095656 1.845550 0.000000 14 C 1.324831 2.128258 2.127904 0.000000 15 H 2.130732 3.118053 2.515453 1.096604 0.000000 16 H 2.128750 2.509270 3.116254 1.098565 1.844892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183631 -1.480882 -0.124918 2 6 0 -1.899868 -0.257626 0.326393 3 6 0 -1.011004 0.666888 -0.355829 4 6 0 -0.809969 1.933372 0.022289 5 1 0 -1.764357 -1.889459 -1.053860 6 1 0 -2.843805 -2.168616 0.418548 7 1 0 -2.336540 0.106757 1.272689 8 1 0 -0.480363 0.256175 -1.233115 9 1 0 -1.310231 2.386700 0.888326 10 1 0 -0.124260 2.600847 -0.515017 11 6 0 2.467856 -0.993876 0.096193 12 1 0 3.021705 -1.932197 0.231502 13 1 0 1.379614 -1.110606 0.045550 14 6 0 3.066999 0.185674 0.026440 15 1 0 2.519208 1.127138 -0.100492 16 1 0 4.156743 0.301962 0.102456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0237338 1.3696091 1.0590180 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.2920298243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002465 -0.001633 -0.002807 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740639319278E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806559 0.001216262 0.001339315 2 6 0.002000948 -0.001583482 -0.000324158 3 6 0.001015329 -0.000793556 -0.000680915 4 6 -0.002429652 0.002958377 -0.000046380 5 1 0.000068676 -0.000889603 0.000001163 6 1 -0.000290213 -0.000607204 -0.000853363 7 1 -0.000269361 -0.000444838 -0.000397158 8 1 -0.000227725 -0.000228125 0.000318670 9 1 -0.000477639 0.000404921 0.000170419 10 1 -0.000279831 0.000090896 0.000384557 11 6 0.001227456 0.001778561 -0.000280051 12 1 -0.000134064 0.000207752 0.000554097 13 1 -0.002355768 -0.000960299 -0.000689205 14 6 0.002218144 0.000038556 0.000594546 15 1 -0.000624676 -0.000992603 -0.000656173 16 1 -0.000248185 -0.000195613 0.000564639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958377 RMS 0.001022162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004222952 RMS 0.000712993 Search for a saddle point. Step number 86 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00979 -0.00159 0.00086 0.00462 0.00861 Eigenvalues --- 0.01191 0.01452 0.01731 0.01795 0.01962 Eigenvalues --- 0.02190 0.02391 0.02601 0.02975 0.03199 Eigenvalues --- 0.03547 0.03809 0.04390 0.05172 0.05384 Eigenvalues --- 0.06039 0.06263 0.06681 0.07933 0.09518 Eigenvalues --- 0.10502 0.12103 0.12305 0.19115 0.25000 Eigenvalues --- 0.26060 0.30063 0.34951 0.35406 0.36379 Eigenvalues --- 0.36613 0.36727 0.36868 0.46132 0.71523 Eigenvalues --- 0.75382 0.83148 Eigenvectors required to have negative eigenvalues: D10 D33 D32 D9 A25 1 -0.40395 0.35283 0.32983 -0.32136 -0.21803 D6 A5 D5 R13 R11 1 0.19891 -0.19263 0.18503 0.16505 0.16193 RFO step: Lambda0=2.563575035D-04 Lambda=-1.59847786D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.03678002 RMS(Int)= 0.00939056 Iteration 2 RMS(Cart)= 0.00064416 RMS(Int)= 0.00032819 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00030420 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00030420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52161 -0.00017 0.00000 -0.00309 -0.00312 2.51848 R2 2.07497 0.00016 0.00000 0.00553 0.00564 2.08061 R3 2.07368 0.00019 0.00000 0.00013 0.00013 2.07381 R4 6.77748 -0.00031 0.00000 0.06682 0.06638 6.84386 R5 2.74514 -0.00261 0.00000 -0.00625 -0.00612 2.73901 R6 2.08636 0.00029 0.00000 0.00019 0.00019 2.08654 R7 2.52642 -0.00422 0.00000 -0.00469 -0.00473 2.52169 R8 2.08718 0.00035 0.00000 -0.00068 -0.00068 2.08650 R9 2.07508 -0.00029 0.00000 0.00027 0.00062 2.07570 R10 2.07390 0.00001 0.00000 -0.00030 -0.00030 2.07360 R11 6.47724 -0.00002 0.00000 0.16034 0.16083 6.63808 R12 8.45878 0.00074 0.00000 0.15139 0.15145 8.61023 R13 6.46382 -0.00067 0.00000 0.14246 0.14266 6.60648 R14 9.40080 0.00019 0.00000 0.08063 0.08028 9.48108 R15 2.07483 0.00043 0.00000 -0.00023 -0.00023 2.07460 R16 2.07049 0.00148 0.00000 0.00804 0.00779 2.07828 R17 2.50357 0.00150 0.00000 0.00665 0.00660 2.51017 R18 2.07228 0.00111 0.00000 0.00415 0.00448 2.07676 R19 2.07599 0.00006 0.00000 -0.00107 -0.00107 2.07492 A1 2.14844 -0.00036 0.00000 -0.00795 -0.00865 2.13979 A2 2.13527 -0.00032 0.00000 0.00120 0.00119 2.13646 A3 1.24296 0.00006 0.00000 -0.00774 -0.00753 1.23542 A4 1.99930 0.00069 0.00000 0.00700 0.00763 2.00692 A5 2.26383 0.00043 0.00000 -0.03124 -0.03154 2.23229 A6 2.15881 -0.00114 0.00000 -0.00200 -0.00242 2.15639 A7 2.10405 0.00067 0.00000 0.00119 0.00140 2.10545 A8 2.02027 0.00048 0.00000 0.00080 0.00101 2.02128 A9 2.16769 -0.00214 0.00000 -0.00967 -0.00947 2.15822 A10 2.01567 0.00113 0.00000 0.00387 0.00377 2.01943 A11 2.09979 0.00101 0.00000 0.00579 0.00569 2.10548 A12 2.14795 -0.00002 0.00000 0.00094 0.00044 2.14839 A13 2.13133 -0.00032 0.00000 -0.00107 -0.00142 2.12991 A14 1.48378 0.00051 0.00000 0.00529 0.00526 1.48905 A15 2.00391 0.00034 0.00000 0.00013 0.00097 2.00488 A16 2.17469 -0.00023 0.00000 -0.04827 -0.04829 2.12640 A17 1.06860 -0.00035 0.00000 0.03710 0.03759 1.10619 A18 1.64007 0.00020 0.00000 -0.03742 -0.03756 1.60251 A19 0.76676 0.00025 0.00000 0.04022 0.04040 0.80716 A20 1.91518 0.00018 0.00000 0.00057 0.00064 1.91582 A21 2.20458 -0.00058 0.00000 0.00146 0.00137 2.20596 A22 1.99948 0.00027 0.00000 -0.01140 -0.01147 1.98800 A23 2.14035 0.00038 0.00000 -0.00394 -0.00389 2.13646 A24 2.14314 -0.00065 0.00000 0.01545 0.01547 2.15861 A25 3.13803 0.00017 0.00000 -0.01172 -0.01180 3.12623 A26 1.55767 -0.00091 0.00000 -0.01193 -0.01176 1.54591 A27 0.64461 0.00002 0.00000 0.00796 0.00764 0.65225 A28 2.52182 0.00055 0.00000 0.02369 0.02359 2.54542 A29 2.14667 -0.00085 0.00000 0.00090 0.00072 2.14738 A30 2.14030 0.00044 0.00000 -0.00639 -0.00645 2.13385 A31 1.99616 0.00041 0.00000 0.00555 0.00578 2.00195 A32 2.32263 -0.00008 0.00000 -0.01141 -0.01125 2.31138 D1 0.00100 -0.00009 0.00000 -0.00757 -0.00770 -0.00670 D2 -3.12929 -0.00045 0.00000 -0.00666 -0.00674 -3.13602 D3 3.12088 0.00055 0.00000 0.00748 0.00728 3.12816 D4 -0.00941 0.00019 0.00000 0.00838 0.00824 -0.00117 D5 0.92721 0.00002 0.00000 0.04856 0.04862 0.97584 D6 -2.20308 -0.00034 0.00000 0.04947 0.04959 -2.15349 D7 0.91568 0.00025 0.00000 0.03312 0.03245 0.94814 D8 -2.20573 -0.00033 0.00000 0.01919 0.01856 -2.18718 D9 -0.72525 -0.00002 0.00000 0.05766 0.05815 -0.66710 D10 -2.76511 0.00033 0.00000 0.06321 0.06271 -2.70240 D11 3.03505 -0.00028 0.00000 -0.01544 -0.01544 3.01961 D12 -0.11517 0.00004 0.00000 -0.01732 -0.01731 -0.13249 D13 -0.11735 0.00007 0.00000 -0.01630 -0.01635 -0.13370 D14 3.01561 0.00039 0.00000 -0.01818 -0.01823 2.99738 D15 -0.00520 0.00018 0.00000 0.00318 0.00313 -0.00208 D16 3.13403 0.00045 0.00000 0.00140 0.00144 3.13547 D17 2.23866 0.00027 0.00000 -0.05326 -0.05330 2.18536 D18 -3.13777 -0.00015 0.00000 0.00516 0.00511 -3.13267 D19 0.00145 0.00012 0.00000 0.00338 0.00342 0.00487 D20 -0.89391 -0.00006 0.00000 -0.05129 -0.05132 -0.94523 D21 1.66921 0.00046 0.00000 -0.02623 -0.02607 1.64313 D22 -1.47018 0.00021 0.00000 -0.02457 -0.02449 -1.49467 D23 -0.23069 -0.00009 0.00000 0.00939 0.00891 -0.22178 D24 -0.47808 -0.00046 0.00000 0.02792 0.02794 -0.45014 D25 1.74276 -0.00018 0.00000 0.01333 0.01387 1.75663 D26 -2.76535 0.00015 0.00000 0.05559 0.05462 -2.71074 D27 1.99090 -0.00013 0.00000 -0.01360 -0.01336 1.97754 D28 -1.37669 -0.00015 0.00000 -0.02332 -0.02279 -1.39947 D29 -1.38309 -0.00022 0.00000 0.00706 0.00736 -1.37573 D30 1.36563 -0.00018 0.00000 0.02634 0.02666 1.39229 D31 2.18599 -0.00040 0.00000 -0.00276 -0.00301 2.18299 D32 -2.87941 0.00026 0.00000 -0.03811 -0.03795 -2.91736 D33 0.28428 0.00005 0.00000 -0.04348 -0.04363 0.24065 D34 0.53986 -0.00028 0.00000 -0.01225 -0.01262 0.52724 D35 0.26202 -0.00011 0.00000 -0.00216 -0.00218 0.25984 D36 -2.89172 -0.00002 0.00000 0.00531 0.00501 -2.88671 D37 -2.85488 -0.00036 0.00000 -0.02247 -0.02250 -2.87739 D38 -3.13273 -0.00018 0.00000 -0.01239 -0.01206 3.13840 D39 -0.00328 -0.00010 0.00000 -0.00491 -0.00487 -0.00815 D40 0.26284 -0.00013 0.00000 -0.01673 -0.01642 0.24642 D41 -0.01501 0.00004 0.00000 -0.00665 -0.00598 -0.02098 D42 3.11444 0.00013 0.00000 0.00082 0.00122 3.11566 D43 -0.30251 0.00000 0.00000 -0.00373 -0.00340 -0.30591 D44 0.17147 -0.00034 0.00000 -0.02738 -0.02713 0.14433 D45 -2.95890 -0.00042 0.00000 -0.03421 -0.03375 -2.99265 Item Value Threshold Converged? Maximum Force 0.004223 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.119686 0.001800 NO RMS Displacement 0.036889 0.001200 NO Predicted change in Energy=-1.885589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919955 1.216569 -0.268651 2 6 0 -0.967739 0.437890 -0.781579 3 6 0 -0.258614 -0.569257 -0.017625 4 6 0 0.597380 -1.439643 -0.556492 5 1 0 -2.243072 1.145008 0.781445 6 1 0 -2.436492 1.982111 -0.861480 7 1 0 -0.665262 0.541038 -1.838470 8 1 0 -0.459065 -0.576014 1.068136 9 1 0 0.832821 -1.463508 -1.629109 10 1 0 1.124468 -2.188165 0.048457 11 6 0 2.025451 1.679635 2.282809 12 1 0 2.114573 2.635129 2.816028 13 1 0 1.104121 1.584452 1.689847 14 6 0 2.963263 0.740815 2.342563 15 1 0 2.883383 -0.220217 1.815508 16 1 0 3.885906 0.870213 2.923588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332724 0.000000 3 C 2.451987 1.449423 0.000000 4 C 3.670870 2.454667 1.334420 0.000000 5 H 1.101011 2.137647 2.741402 4.066775 0.000000 6 H 1.097411 2.132660 3.459005 4.583208 1.854010 7 H 2.120125 1.104152 2.171081 2.675972 3.117405 8 H 2.671058 2.169837 1.104130 2.121638 2.495353 9 H 4.075713 2.752388 2.141914 1.098411 4.698536 10 H 4.578349 3.458678 2.130292 1.097302 4.794542 11 C 4.721292 4.459999 3.945436 4.453192 4.556337 12 H 5.273041 5.222191 4.891798 5.502684 5.034784 13 H 3.621613 3.422741 3.067730 3.801050 3.495998 14 C 5.557930 5.030387 4.203245 4.330857 5.450356 15 H 5.429560 4.691386 3.654361 3.512719 5.404966 16 H 6.634634 6.121522 5.282032 5.316089 6.498358 6 7 8 9 10 6 H 0.000000 7 H 2.483638 0.000000 8 H 3.765320 3.120686 0.000000 9 H 4.811440 2.511233 3.119574 0.000000 10 H 5.558743 3.769904 2.479183 1.850517 0.000000 11 C 5.466898 5.051859 3.568782 5.157985 4.556750 12 H 5.887502 5.811802 4.471037 6.180692 5.648355 13 H 4.382162 4.082701 2.738190 4.514325 4.114269 14 C 6.400316 5.539597 3.882078 5.017170 4.150061 15 H 6.349612 5.150140 3.443416 4.197137 3.176329 16 H 7.452233 6.595354 4.940957 5.957737 5.024499 11 12 13 14 15 11 C 0.000000 12 H 1.097831 0.000000 13 H 1.099778 1.842069 0.000000 14 C 1.328324 2.129053 2.143401 0.000000 15 H 2.136318 3.121715 2.537399 1.098976 0.000000 16 H 2.127688 2.502822 3.125793 1.098001 1.849847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181159 -1.494800 -0.120638 2 6 0 -1.890011 -0.278827 0.340658 3 6 0 -1.050839 0.667029 -0.367843 4 6 0 -0.865927 1.929336 0.023393 5 1 0 -1.805772 -1.868700 -1.085786 6 1 0 -2.808983 -2.200894 0.437556 7 1 0 -2.280046 0.061161 1.316072 8 1 0 -0.547476 0.278252 -1.270384 9 1 0 -1.339496 2.355367 0.918232 10 1 0 -0.219609 2.621687 -0.530677 11 6 0 2.507328 -0.977324 0.081615 12 1 0 3.066167 -1.916772 0.183447 13 1 0 1.416455 -1.110151 0.038431 14 6 0 3.107591 0.206746 0.035716 15 1 0 2.558700 1.153063 -0.068932 16 1 0 4.198162 0.314034 0.104639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0010234 1.3397977 1.0418104 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.9737479114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002268 -0.001745 -0.005095 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740785547903E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002213063 0.001739080 0.003601500 2 6 0.001664255 0.000094245 -0.002342966 3 6 0.000778597 -0.000503485 0.000897646 4 6 0.000651439 -0.000165161 -0.000632980 5 1 0.000284555 0.000168277 -0.001827977 6 1 -0.000100316 -0.000407785 -0.000249404 7 1 -0.000291676 -0.000369050 -0.000516342 8 1 -0.000318938 -0.000462437 0.000408471 9 1 -0.000527857 0.000236270 0.000318157 10 1 -0.000026060 -0.000233858 0.000246341 11 6 0.002076694 -0.001240321 -0.000869328 12 1 0.000338023 0.000465721 0.000542916 13 1 0.000895188 -0.002030147 0.000580987 14 6 -0.003072623 0.002374821 -0.000668777 15 1 -0.000219343 0.000894727 0.000056738 16 1 0.000081126 -0.000560896 0.000455020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601500 RMS 0.001175190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003683232 RMS 0.000600223 Search for a saddle point. Step number 87 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01034 -0.00135 0.00086 0.00451 0.00874 Eigenvalues --- 0.01215 0.01446 0.01718 0.01801 0.01973 Eigenvalues --- 0.02183 0.02395 0.02600 0.03025 0.03242 Eigenvalues --- 0.03584 0.03829 0.04411 0.05171 0.05422 Eigenvalues --- 0.06036 0.06321 0.06676 0.07905 0.09474 Eigenvalues --- 0.10658 0.12103 0.12307 0.19205 0.25122 Eigenvalues --- 0.26399 0.30041 0.34950 0.35407 0.36383 Eigenvalues --- 0.36621 0.36731 0.36870 0.46176 0.71700 Eigenvalues --- 0.75354 0.83167 Eigenvectors required to have negative eigenvalues: D10 D33 D32 D9 R13 1 -0.37952 0.32657 0.30670 -0.30179 0.21567 R11 D6 A5 D5 A25 1 0.20802 0.20606 -0.19875 0.19297 -0.18758 RFO step: Lambda0=3.464943264D-05 Lambda=-1.45095482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.00343276 RMS(Int)= 0.03189779 Iteration 2 RMS(Cart)= 0.00055849 RMS(Int)= 0.03130888 Iteration 3 RMS(Cart)= 0.00023574 RMS(Int)= 0.03106298 Iteration 4 RMS(Cart)= 0.00023145 RMS(Int)= 0.03082142 Iteration 5 RMS(Cart)= 0.00022728 RMS(Int)= 0.03058406 Iteration 6 RMS(Cart)= 0.00022322 RMS(Int)= 0.03035078 Iteration 7 RMS(Cart)= 0.00021926 RMS(Int)= 0.03012143 Iteration 8 RMS(Cart)= 0.00021539 RMS(Int)= 0.02989589 Iteration 9 RMS(Cart)= 0.00021162 RMS(Int)= 0.02967402 Iteration 10 RMS(Cart)= 0.00020793 RMS(Int)= 0.02945566 Iteration 11 RMS(Cart)= 0.00020431 RMS(Int)= 0.02924065 Iteration 12 RMS(Cart)= 0.00020076 RMS(Int)= 0.02902877 Iteration 13 RMS(Cart)= 0.00019726 RMS(Int)= 0.02881972 Iteration 14 RMS(Cart)= 0.00019380 RMS(Int)= 0.02861303 Iteration 15 RMS(Cart)= 0.00019035 RMS(Int)= 0.02840779 Iteration 16 RMS(Cart)= 0.00018683 RMS(Int)= 0.02820145 Iteration 17 RMS(Cart)= 0.00018308 RMS(Int)= 0.02797976 Iteration 18 RMS(Cart)= 0.00017804 RMS(Int)= 0.63297579 Iteration 19 RMS(Cart)= 0.00149905 RMS(Int)= 0.22785180 Iteration 20 RMS(Cart)= 0.00000008 RMS(Int)= 0.19103492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51848 0.00242 0.00000 0.00469 0.00112 2.51960 R2 2.08061 -0.00181 0.00000 -0.00997 -0.00267 2.07794 R3 2.07381 -0.00010 0.00000 -0.00027 -0.00007 2.07374 R4 6.84386 0.00030 0.00000 0.07669 0.02062 6.86448 R5 2.73901 0.00121 0.00000 0.00594 0.00133 2.74034 R6 2.08654 0.00038 0.00000 0.00001 0.00002 2.08656 R7 2.52169 -0.00020 0.00000 0.00233 0.00051 2.52220 R8 2.08650 0.00046 0.00000 0.00147 0.00040 2.08690 R9 2.07570 -0.00037 0.00000 -0.00112 -0.00022 2.07548 R10 2.07360 0.00028 0.00000 0.00097 0.00027 2.07387 R11 6.63808 -0.00005 0.00000 0.15465 0.04063 6.67871 R12 8.61023 -0.00006 0.00000 0.13848 0.03662 8.64685 R13 6.60648 0.00021 0.00000 0.14293 0.03770 6.64418 R14 9.48108 -0.00008 0.00000 0.07302 0.01928 9.50036 R15 2.07460 0.00070 0.00000 0.00130 0.00036 2.07496 R16 2.07828 -0.00039 0.00000 -0.00582 -0.00123 2.07705 R17 2.51017 -0.00368 0.00000 -0.00726 -0.00170 2.50847 R18 2.07676 -0.00066 0.00000 -0.00233 -0.00076 2.07601 R19 2.07492 0.00024 0.00000 0.00123 0.00033 2.07525 A1 2.13979 0.00036 0.00000 0.00866 0.00238 2.14216 A2 2.13646 -0.00034 0.00000 -0.00416 -0.00101 2.13545 A3 1.23542 -0.00009 0.00000 -0.02805 -0.00657 1.22885 A4 2.00692 -0.00001 0.00000 -0.00454 -0.00137 2.00555 A5 2.23229 0.00051 0.00000 -0.00466 -0.00187 2.23042 A6 2.15639 -0.00072 0.00000 -0.00658 -0.00179 2.15460 A7 2.10545 0.00037 0.00000 0.00353 0.00096 2.10641 A8 2.02128 0.00035 0.00000 0.00309 0.00085 2.02213 A9 2.15822 -0.00015 0.00000 0.00399 0.00106 2.15928 A10 2.01943 0.00028 0.00000 -0.00061 -0.00016 2.01927 A11 2.10548 -0.00013 0.00000 -0.00325 -0.00087 2.10461 A12 2.14839 0.00019 0.00000 -0.00019 0.00017 2.14856 A13 2.12991 -0.00026 0.00000 -0.00085 -0.00040 2.12951 A14 1.48905 -0.00057 0.00000 0.01121 0.00275 1.49180 A15 2.00488 0.00007 0.00000 0.00107 0.00024 2.00511 A16 2.12640 0.00022 0.00000 -0.03699 -0.00964 2.11676 A17 1.10619 0.00030 0.00000 0.02750 0.00724 1.11343 A18 1.60251 0.00024 0.00000 -0.02959 -0.00764 1.59487 A19 0.80716 -0.00014 0.00000 0.02781 0.00723 0.81439 A20 1.91582 -0.00021 0.00000 -0.03171 -0.00725 1.90857 A21 2.20596 0.00037 0.00000 0.02591 0.00607 2.21203 A22 1.98800 0.00085 0.00000 0.01731 0.00292 1.99092 A23 2.13646 -0.00014 0.00000 0.00962 0.00208 2.13854 A24 2.15861 -0.00070 0.00000 -0.02694 -0.00502 2.15359 A25 3.12623 0.00153 0.00000 0.07273 0.01536 3.14159 A26 1.54591 0.00029 0.00000 -0.02314 -0.00559 1.54032 A27 0.65225 -0.00024 0.00000 0.01441 0.00372 0.65597 A28 2.54542 -0.00029 0.00000 0.01331 0.00343 2.54884 A29 2.14738 0.00006 0.00000 -0.00382 -0.00051 2.14687 A30 2.13385 0.00007 0.00000 0.01086 0.00245 2.13630 A31 2.00195 -0.00013 0.00000 -0.00706 -0.00195 2.00000 A32 2.31138 0.00037 0.00000 -0.02361 -0.00613 2.30525 D1 -0.00670 -0.00009 0.00000 0.00550 0.00153 -0.00516 D2 -3.13602 -0.00012 0.00000 0.00068 0.00005 -3.13597 D3 3.12816 0.00007 0.00000 -0.00104 0.00001 3.12817 D4 -0.00117 0.00004 0.00000 -0.00586 -0.00147 -0.00264 D5 0.97584 -0.00048 0.00000 0.01936 0.00569 0.98153 D6 -2.15349 -0.00052 0.00000 0.01454 0.00421 -2.14928 D7 0.94814 -0.00004 0.00000 0.00384 0.00102 0.94916 D8 -2.18718 -0.00019 0.00000 0.00994 0.00244 -2.18474 D9 -0.66710 -0.00036 0.00000 0.05220 0.98816 0.32106 D10 -2.70240 0.00014 0.00000 0.07700 0.99398 -1.70842 D11 3.01961 0.00022 0.00000 -0.02372 -0.00636 3.01326 D12 -0.13249 0.00017 0.00000 -0.01014 -0.00265 -0.13513 D13 -0.13370 0.00026 0.00000 -0.01911 -0.00494 -0.13864 D14 2.99738 0.00021 0.00000 -0.00552 -0.00123 2.99615 D15 -0.00208 -0.00018 0.00000 0.00369 0.00118 -0.00090 D16 3.13547 -0.00020 0.00000 0.01131 0.00313 3.13860 D17 2.18536 -0.00026 0.00000 -0.03421 -0.00874 2.17661 D18 -3.13267 -0.00013 0.00000 -0.01055 -0.00271 -3.13538 D19 0.00487 -0.00015 0.00000 -0.00293 -0.00076 0.00411 D20 -0.94523 -0.00021 0.00000 -0.04845 -0.01264 -0.95787 D21 1.64313 -0.00036 0.00000 -0.01140 -0.00298 1.64015 D22 -1.49467 -0.00035 0.00000 -0.01852 -0.00481 -1.49948 D23 -0.22178 0.00011 0.00000 0.00451 0.00121 -0.22057 D24 -0.45014 0.00002 0.00000 0.03802 0.00992 -0.44022 D25 1.75663 -0.00007 0.00000 0.03257 0.00866 1.76530 D26 -2.71074 0.00008 0.00000 0.06141 0.01606 -2.69467 D27 1.97754 -0.00010 0.00000 -0.02329 -0.00576 1.97179 D28 -1.39947 -0.00006 0.00000 -0.00549 -0.00154 -1.40101 D29 -1.37573 -0.00007 0.00000 0.02635 0.00670 -1.36903 D30 1.39229 -0.00010 0.00000 0.04726 0.01251 1.40480 D31 2.18299 -0.00046 0.00000 0.02540 0.00641 2.18940 D32 -2.91736 0.00010 0.00000 -0.06133 -0.99076 2.37506 D33 0.24065 -0.00031 0.00000 -0.06083 -0.99012 -0.74947 D34 0.52724 -0.00014 0.00000 -0.01323 -0.00330 0.52394 D35 0.25984 -0.00008 0.00000 -0.00310 -0.00045 0.25938 D36 -2.88671 -0.00002 0.00000 -0.00907 -0.00214 -2.88884 D37 -2.87739 -0.00009 0.00000 0.00204 0.00041 -2.87698 D38 3.13840 -0.00003 0.00000 0.01217 0.00325 -3.14154 D39 -0.00815 0.00002 0.00000 0.00620 0.00156 -0.00658 D40 0.24642 0.00037 0.00000 0.00152 -0.00029 0.24613 D41 -0.02098 0.00042 0.00000 0.01165 0.00255 -0.01843 D42 3.11566 0.00048 0.00000 0.00568 0.00087 3.11653 D43 -0.30591 -0.00001 0.00000 0.00324 0.00086 -0.30505 D44 0.14433 0.00005 0.00000 -0.02403 -0.00653 0.13780 D45 -2.99265 0.00000 0.00000 -0.01852 -0.00498 -2.99763 Item Value Threshold Converged? Maximum Force 0.003683 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.033212 0.001800 NO RMS Displacement 0.008671 0.001200 NO Predicted change in Energy=-2.892061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924484 1.215798 -0.270904 2 6 0 -0.967652 0.441454 -0.783346 3 6 0 -0.264142 -0.570885 -0.019731 4 6 0 0.591641 -1.442808 -0.557115 5 1 0 -2.255206 1.138905 0.774957 6 1 0 -2.436852 1.985184 -0.862306 7 1 0 -0.658130 0.551230 -1.837536 8 1 0 -0.471668 -0.582888 1.064870 9 1 0 0.832700 -1.464138 -1.628416 10 1 0 1.111306 -2.196373 0.048252 11 6 0 2.030115 1.678628 2.285550 12 1 0 2.111050 2.636704 2.815820 13 1 0 1.111491 1.571117 1.691707 14 6 0 2.973765 0.747042 2.346633 15 1 0 2.900958 -0.213991 1.819391 16 1 0 3.896276 0.881077 2.927148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333316 0.000000 3 C 2.451950 1.450125 0.000000 4 C 3.671646 2.456220 1.334690 0.000000 5 H 1.099598 2.138351 2.742124 4.067456 0.000000 6 H 1.097375 2.132577 3.458914 4.584325 1.851976 7 H 2.121235 1.104161 2.172276 2.679103 3.117873 8 H 2.670251 2.170525 1.104342 2.121538 2.495923 9 H 4.077617 2.754395 2.142156 1.098294 4.699702 10 H 4.578295 3.460022 2.130420 1.097443 4.794328 11 C 4.731651 4.464899 3.954522 4.460192 4.575715 12 H 5.275640 5.220299 4.895969 5.507060 5.047050 13 H 3.632525 3.424158 3.067500 3.796206 3.515948 14 C 5.573516 5.042313 4.221452 4.347610 5.474109 15 H 5.449634 4.708501 3.677989 3.534221 5.432053 16 H 6.649873 6.133418 5.301072 5.334898 6.522203 6 7 8 9 10 6 H 0.000000 7 H 2.484179 0.000000 8 H 3.764432 3.121690 0.000000 9 H 4.814012 2.515555 3.119578 0.000000 10 H 5.559133 3.773118 2.478437 1.850676 0.000000 11 C 5.473278 5.049507 3.586562 5.160417 4.567859 12 H 5.885279 5.802696 4.483528 6.180802 5.658405 13 H 4.391489 4.077656 2.745733 4.507073 4.110343 14 C 6.411323 5.544031 3.909301 5.027374 4.173128 15 H 6.365539 5.160018 3.475628 4.210455 3.204626 16 H 7.462407 6.599517 4.968923 5.969815 5.051217 11 12 13 14 15 11 C 0.000000 12 H 1.098019 0.000000 13 H 1.099126 1.843427 0.000000 14 C 1.327426 2.129609 2.139180 0.000000 15 H 2.134871 3.121423 2.530830 1.098576 0.000000 16 H 2.128448 2.506322 3.123699 1.098175 1.848501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186221 -1.495057 -0.121037 2 6 0 -1.890063 -0.281505 0.345133 3 6 0 -1.057107 0.667379 -0.368076 4 6 0 -0.871416 1.930101 0.022371 5 1 0 -1.821155 -1.865285 -1.089940 6 1 0 -2.808686 -2.203758 0.439777 7 1 0 -2.270904 0.053886 1.325767 8 1 0 -0.561710 0.281485 -1.276502 9 1 0 -1.338536 2.354946 0.921013 10 1 0 -0.232064 2.624208 -0.537830 11 6 0 2.512551 -0.974897 0.077694 12 1 0 3.063857 -1.919218 0.177524 13 1 0 1.421063 -1.095727 0.031530 14 6 0 3.119291 0.205070 0.037662 15 1 0 2.575611 1.154468 -0.061963 16 1 0 4.210316 0.308442 0.108142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9982082 1.3325653 1.0376551 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.8990172576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000348 -0.000150 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740382993307E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001380931 0.001559726 0.002303289 2 6 0.001459253 -0.000036829 -0.001481763 3 6 0.000597703 -0.000563977 0.000517782 4 6 0.000267832 0.000112697 -0.000442704 5 1 0.000156602 -0.000066654 -0.000966559 6 1 -0.000150845 -0.000366861 -0.000375295 7 1 -0.000304613 -0.000359585 -0.000374468 8 1 -0.000247947 -0.000343081 0.000263441 9 1 -0.000474960 0.000285253 0.000276936 10 1 -0.000019008 -0.000124927 0.000185444 11 6 0.001605653 -0.000497812 -0.000812243 12 1 0.000251400 0.000248241 0.000483318 13 1 0.000301692 -0.001645046 0.000395253 14 6 -0.001716829 0.001678089 -0.000389449 15 1 -0.000302275 0.000532415 -0.000041043 16 1 -0.000042726 -0.000411650 0.000458061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303289 RMS 0.000803270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354475 RMS 0.000376170 Search for a saddle point. Step number 88 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00529 -0.00002 0.00054 0.00298 0.00963 Eigenvalues --- 0.01409 0.01579 0.01658 0.01803 0.01940 Eigenvalues --- 0.02173 0.02294 0.02593 0.03008 0.03218 Eigenvalues --- 0.03660 0.03816 0.04345 0.05104 0.05463 Eigenvalues --- 0.06054 0.06341 0.06687 0.08132 0.08991 Eigenvalues --- 0.10581 0.12098 0.12308 0.19109 0.25143 Eigenvalues --- 0.26464 0.29888 0.34925 0.35407 0.36383 Eigenvalues --- 0.36622 0.36744 0.36861 0.46113 0.71605 Eigenvalues --- 0.75311 0.83186 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D17 1 -0.40952 -0.38577 -0.36061 -0.22273 0.21991 D5 D20 A5 A18 D26 1 -0.21914 0.21862 0.19516 0.18266 -0.18128 RFO step: Lambda0=1.222888536D-05 Lambda=-1.88692370D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.00416500 RMS(Int)= 0.62176546 Iteration 2 RMS(Cart)= 0.04144852 RMS(Int)= 0.61641184 Iteration 3 RMS(Cart)= 0.00129658 RMS(Int)= 0.57559319 Iteration 4 RMS(Cart)= 0.00052176 RMS(Int)= 0.53707445 Iteration 5 RMS(Cart)= 0.00045411 RMS(Int)= 0.49629375 Iteration 6 RMS(Cart)= 0.00046882 RMS(Int)= 0.45612693 Iteration 7 RMS(Cart)= 0.00051554 RMS(Int)= 0.41820196 Iteration 8 RMS(Cart)= 0.00049741 RMS(Int)= 0.38828501 Iteration 9 RMS(Cart)= 0.00025478 RMS(Int)= 0.37723453 Iteration 10 RMS(Cart)= 0.00011958 RMS(Int)= 0.37269508 Iteration 11 RMS(Cart)= 0.00009882 RMS(Int)= 0.36901121 Iteration 12 RMS(Cart)= 0.00009147 RMS(Int)= 0.36561837 Iteration 13 RMS(Cart)= 0.00008805 RMS(Int)= 0.36235286 Iteration 14 RMS(Cart)= 0.00008636 RMS(Int)= 0.35913911 Iteration 15 RMS(Cart)= 0.00008563 RMS(Int)= 0.35592757 Iteration 16 RMS(Cart)= 0.00008555 RMS(Int)= 0.35267182 Iteration 17 RMS(Cart)= 0.00008601 RMS(Int)= 0.34931010 Iteration 18 RMS(Cart)= 0.00008698 RMS(Int)= 0.34572909 Iteration 19 RMS(Cart)= 0.00008871 RMS(Int)= 0.34163110 Iteration 20 RMS(Cart)= 0.00009172 RMS(Int)= 0.33545822 Iteration 21 RMS(Cart)= 0.00009954 RMS(Int)= 0.30066403 Iteration 22 RMS(Cart)= 0.00028299 RMS(Int)= 0.34076297 Iteration 23 RMS(Cart)= 0.00009989 RMS(Int)= 0.33636555 Iteration 24 RMS(Cart)= 0.00010307 RMS(Int)= 0.32776539 Iteration 25 RMS(Cart)= 0.00011639 RMS(Int)= 0.31219451 Iteration 26 RMS(Cart)= 0.00028186 RMS(Int)= 0.32895740 Iteration 27 RMS(Cart)= 0.00012456 RMS(Int)= 0.32237901 Iteration 28 RMS(Cart)= 0.00013220 RMS(Int)= 0.31496015 Iteration 29 RMS(Cart)= 0.00027938 RMS(Int)= 0.32634870 Iteration 30 RMS(Cart)= 0.00013234 RMS(Int)= 0.32005232 Iteration 31 RMS(Cart)= 0.00013896 RMS(Int)= 0.31612764 Iteration 32 RMS(Cart)= 0.00027838 RMS(Int)= 0.32521443 Iteration 33 RMS(Cart)= 0.00013556 RMS(Int)= 0.31888083 Iteration 34 RMS(Cart)= 0.00014217 RMS(Int)= 0.31744661 Iteration 35 RMS(Cart)= 0.00027749 RMS(Int)= 0.32388232 Iteration 36 RMS(Cart)= 0.00013880 RMS(Int)= 0.31722179 Iteration 37 RMS(Cart)= 0.00014615 RMS(Int)= 0.32026407 Iteration 38 RMS(Cart)= 0.00027585 RMS(Int)= 0.32099555 Iteration 39 RMS(Cart)= 0.00014532 RMS(Int)= 0.31312451 Iteration 40 RMS(Cart)= 0.00015558 RMS(Int)= 0.32623024 Iteration 41 RMS(Cart)= 0.00027257 RMS(Int)= 0.31479509 Iteration 42 RMS(Cart)= 0.00015907 RMS(Int)= 0.29764321 Iteration 43 RMS(Cart)= 0.00019426 RMS(Int)= 0.34350983 Iteration 44 RMS(Cart)= 0.00026242 RMS(Int)= 0.29587218 Iteration 45 RMS(Cart)= 0.00020371 RMS(Int)= 0.34343857 Iteration 46 RMS(Cart)= 0.00026079 RMS(Int)= 0.29724398 Iteration 47 RMS(Cart)= 0.00020419 RMS(Int)= 0.33684701 Iteration 48 RMS(Cart)= 0.00026371 RMS(Int)= 0.30442682 Iteration 49 RMS(Cart)= 0.00018802 RMS(Int)= 0.27996850 Iteration 50 RMS(Cart)= 0.00012087 RMS(Int)= 0.36134515 Iteration 51 RMS(Cart)= 0.00024604 RMS(Int)= 0.27939630 Iteration 52 RMS(Cart)= 0.00025493 RMS(Int)= 0.35866662 Iteration 53 RMS(Cart)= 0.00024850 RMS(Int)= 0.28194335 Iteration 54 RMS(Cart)= 0.00024696 RMS(Int)= 0.35626479 Iteration 55 RMS(Cart)= 0.00025045 RMS(Int)= 0.28437216 Iteration 56 RMS(Cart)= 0.00024004 RMS(Int)= 0.35341939 Iteration 57 RMS(Cart)= 0.00025248 RMS(Int)= 0.28737131 Iteration 58 RMS(Cart)= 0.00023212 RMS(Int)= 0.34905230 Iteration 59 RMS(Cart)= 0.00025539 RMS(Int)= 0.29198292 Iteration 60 RMS(Cart)= 0.00022044 RMS(Int)= 0.33895341 Iteration 61 RMS(Cart)= 0.00026143 RMS(Int)= 0.30238547 Iteration 62 RMS(Cart)= 0.00019428 RMS(Int)= 0.27851087 Iteration 63 RMS(Cart)= 0.00012317 RMS(Int)= 0.36278847 Iteration 64 RMS(Cart)= 0.00024471 RMS(Int)= 0.27793315 Iteration 65 RMS(Cart)= 0.00025939 RMS(Int)= 0.36037619 Iteration 66 RMS(Cart)= 0.00024712 RMS(Int)= 0.28011478 Iteration 67 RMS(Cart)= 0.00025227 RMS(Int)= 0.35862591 Iteration 68 RMS(Cart)= 0.00024874 RMS(Int)= 0.28177413 Iteration 69 RMS(Cart)= 0.00024704 RMS(Int)= 0.35703532 Iteration 70 RMS(Cart)= 0.00025002 RMS(Int)= 0.28339302 Iteration 71 RMS(Cart)= 0.00024262 RMS(Int)= 0.35519069 Iteration 72 RMS(Cart)= 0.00025132 RMS(Int)= 0.28537150 Iteration 73 RMS(Cart)= 0.00023715 RMS(Int)= 0.35256598 Iteration 74 RMS(Cart)= 0.00025305 RMS(Int)= 0.28821521 Iteration 75 RMS(Cart)= 0.00022993 RMS(Int)= 0.34807410 Iteration 76 RMS(Cart)= 0.00025597 RMS(Int)= 0.29298461 Iteration 77 RMS(Cart)= 0.00021804 RMS(Int)= 0.33624598 Iteration 78 RMS(Cart)= 0.00026303 RMS(Int)= 0.30513094 Iteration 79 RMS(Cart)= 0.00018757 RMS(Int)= 0.28958815 Iteration 80 RMS(Cart)= 0.00021828 RMS(Int)= 0.35147017 Iteration 81 RMS(Cart)= 0.00025626 RMS(Int)= 0.28707250 Iteration 82 RMS(Cart)= 0.00022805 RMS(Int)= 0.35324620 Iteration 83 RMS(Cart)= 0.00025402 RMS(Int)= 0.28642466 Iteration 84 RMS(Cart)= 0.00023159 RMS(Int)= 0.35316276 Iteration 85 RMS(Cart)= 0.00025344 RMS(Int)= 0.28707702 Iteration 86 RMS(Cart)= 0.00023117 RMS(Int)= 0.35158150 Iteration 87 RMS(Cart)= 0.00025408 RMS(Int)= 0.28906257 Iteration 88 RMS(Cart)= 0.00022699 RMS(Int)= 0.34789822 Iteration 89 RMS(Cart)= 0.00025623 RMS(Int)= 0.29310006 Iteration 90 RMS(Cart)= 0.00021741 RMS(Int)= 0.33790563 Iteration 91 RMS(Cart)= 0.00026188 RMS(Int)= 0.30343684 Iteration 92 RMS(Cart)= 0.00019180 RMS(Int)= 0.28269159 Iteration 93 RMS(Cart)= 0.00011734 RMS(Int)= 0.35852111 Iteration 94 RMS(Cart)= 0.00024784 RMS(Int)= 0.28234949 Iteration 95 RMS(Cart)= 0.00024735 RMS(Int)= 0.35465658 Iteration 96 RMS(Cart)= 0.00025104 RMS(Int)= 0.28623200 Iteration 97 RMS(Cart)= 0.00023623 RMS(Int)= 0.34974964 Iteration 98 RMS(Cart)= 0.00025457 RMS(Int)= 0.29131372 Iteration 99 RMS(Cart)= 0.00022283 RMS(Int)= 0.33945222 Iteration100 RMS(Cart)= 0.00026078 RMS(Int)= 0.30188712 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00392890 RMS(Int)= 0.62361291 Iteration 2 RMS(Cart)= 0.03711525 RMS(Int)= 0.61827754 Iteration 3 RMS(Cart)= 0.00113208 RMS(Int)= 0.57745145 Iteration 4 RMS(Cart)= 0.00046908 RMS(Int)= 0.53896256 Iteration 5 RMS(Cart)= 0.00040564 RMS(Int)= 0.49818291 Iteration 6 RMS(Cart)= 0.00042191 RMS(Int)= 0.45803972 Iteration 7 RMS(Cart)= 0.00046470 RMS(Int)= 0.42022370 Iteration 8 RMS(Cart)= 0.00044455 RMS(Int)= 0.39069003 Iteration 9 RMS(Cart)= 0.00022465 RMS(Int)= 0.37974974 Iteration 10 RMS(Cart)= 0.00010601 RMS(Int)= 0.37523538 Iteration 11 RMS(Cart)= 0.00008793 RMS(Int)= 0.37155888 Iteration 12 RMS(Cart)= 0.00008148 RMS(Int)= 0.36816912 Iteration 13 RMS(Cart)= 0.00007850 RMS(Int)= 0.36490480 Iteration 14 RMS(Cart)= 0.00007705 RMS(Int)= 0.36169110 Iteration 15 RMS(Cart)= 0.00007645 RMS(Int)= 0.35847857 Iteration 16 RMS(Cart)= 0.00007643 RMS(Int)= 0.35522051 Iteration 17 RMS(Cart)= 0.00007687 RMS(Int)= 0.35185435 Iteration 18 RMS(Cart)= 0.00007779 RMS(Int)= 0.34826408 Iteration 19 RMS(Cart)= 0.00007939 RMS(Int)= 0.34414174 Iteration 20 RMS(Cart)= 0.00008216 RMS(Int)= 0.33781696 Iteration 21 RMS(Cart)= 0.00008952 RMS(Int)= 0.29893473 Iteration 22 RMS(Cart)= 0.00025958 RMS(Int)= 0.34241538 Iteration 23 RMS(Cart)= 0.00009150 RMS(Int)= 0.33797255 Iteration 24 RMS(Cart)= 0.00009441 RMS(Int)= 0.32883632 Iteration 25 RMS(Cart)= 0.00010742 RMS(Int)= 0.31128929 Iteration 26 RMS(Cart)= 0.00025374 RMS(Int)= 0.32975010 Iteration 27 RMS(Cart)= 0.00011526 RMS(Int)= 0.32255589 Iteration 28 RMS(Cart)= 0.00012315 RMS(Int)= 0.31600915 Iteration 29 RMS(Cart)= 0.00025060 RMS(Int)= 0.32513624 Iteration 30 RMS(Cart)= 0.00012617 RMS(Int)= 0.31742141 Iteration 31 RMS(Cart)= 0.00013323 RMS(Int)= 0.32167116 Iteration 32 RMS(Cart)= 0.00024741 RMS(Int)= 0.31936405 Iteration 33 RMS(Cart)= 0.00013831 RMS(Int)= 0.30740245 Iteration 34 RMS(Cart)= 0.00015709 RMS(Int)= 0.33328964 Iteration 35 RMS(Cart)= 0.00024144 RMS(Int)= 0.30699474 Iteration 36 RMS(Cart)= 0.00016373 RMS(Int)= 0.32711600 Iteration 37 RMS(Cart)= 0.00024268 RMS(Int)= 0.31414125 Iteration 38 RMS(Cart)= 0.00015201 RMS(Int)= 0.30310993 Iteration 39 RMS(Cart)= 0.00016832 RMS(Int)= 0.33741989 Iteration 40 RMS(Cart)= 0.00023866 RMS(Int)= 0.30277880 Iteration 41 RMS(Cart)= 0.00017390 RMS(Int)= 0.33353382 Iteration 42 RMS(Cart)= 0.00023814 RMS(Int)= 0.30758585 Iteration 43 RMS(Cart)= 0.00016640 RMS(Int)= 0.27257119 Iteration 44 RMS(Cart)= 0.00012150 RMS(Int)= 0.36881341 Iteration 45 RMS(Cart)= 0.00021471 RMS(Int)= 0.27141592 Iteration 46 RMS(Cart)= 0.00025477 RMS(Int)= 0.36827458 Iteration 47 RMS(Cart)= 0.00044257 RMS(Int)= 0.27192793 Iteration 48 RMS(Cart)= 0.00026653 RMS(Int)= 0.24305604 Iteration 49 RMS(Cart)= 0.00016383 RMS(Int)= 0.39825277 Iteration 50 RMS(Cart)= 0.00038410 RMS(Int)= 0.24183344 Iteration 51 RMS(Cart)= 0.00035010 RMS(Int)= 0.39356636 Iteration 52 RMS(Cart)= 0.00039130 RMS(Int)= 0.24702636 Iteration 53 RMS(Cart)= 0.00033749 RMS(Int)= 0.37988212 Iteration 54 RMS(Cart)= 0.00020276 RMS(Int)= 0.26122320 Iteration 55 RMS(Cart)= 0.00028734 RMS(Int)= 0.37742155 Iteration 56 RMS(Cart)= 0.00042484 RMS(Int)= 0.26288211 Iteration 57 RMS(Cart)= 0.00029177 RMS(Int)= 0.20804541 Iteration 58 RMS(Cart)= 0.00029278 RMS(Int)= 0.43349271 Iteration 59 RMS(Cart)= 0.00069264 RMS(Int)= 0.42141073 Iteration 60 RMS(Cart)= 0.00021588 RMS(Int)= 0.38181574 Iteration 61 RMS(Cart)= 0.00009652 RMS(Int)= 0.37700386 Iteration 62 RMS(Cart)= 0.00007692 RMS(Int)= 0.37332722 Iteration 63 RMS(Cart)= 0.00007156 RMS(Int)= 0.36995424 Iteration 64 RMS(Cart)= 0.00006960 RMS(Int)= 0.36670335 Iteration 65 RMS(Cart)= 0.00006894 RMS(Int)= 0.36349412 Iteration 66 RMS(Cart)= 0.00006900 RMS(Int)= 0.36027346 Iteration 67 RMS(Cart)= 0.00006956 RMS(Int)= 0.35698807 Iteration 68 RMS(Cart)= 0.00007054 RMS(Int)= 0.35355953 Iteration 69 RMS(Cart)= 0.00007205 RMS(Int)= 0.34982351 Iteration 70 RMS(Cart)= 0.00007410 RMS(Int)= 0.34525070 Iteration 71 RMS(Cart)= 0.00007816 RMS(Int)= 0.33319847 Iteration 72 RMS(Cart)= 0.00009755 RMS(Int)= 0.30759880 Iteration 73 RMS(Cart)= 0.00025570 RMS(Int)= 0.33338687 Iteration 74 RMS(Cart)= 0.00010780 RMS(Int)= 0.32673856 Iteration 75 RMS(Cart)= 0.00011493 RMS(Int)= 0.31077982 Iteration 76 RMS(Cart)= 0.00025306 RMS(Int)= 0.33047066 Iteration 77 RMS(Cart)= 0.00011605 RMS(Int)= 0.32449200 Iteration 78 RMS(Cart)= 0.00012133 RMS(Int)= 0.30953008 Iteration 79 RMS(Cart)= 0.00025323 RMS(Int)= 0.33181896 Iteration 80 RMS(Cart)= 0.00011423 RMS(Int)= 0.32639697 Iteration 81 RMS(Cart)= 0.00011833 RMS(Int)= 0.29186103 Iteration 82 RMS(Cart)= 0.00026177 RMS(Int)= 0.34960761 Iteration 83 RMS(Cart)= 0.00008020 RMS(Int)= 0.34571736 Iteration 84 RMS(Cart)= 0.00008233 RMS(Int)= 0.34059259 Iteration 85 RMS(Cart)= 0.00008708 RMS(Int)= 0.14039967 New curvilinear step failed, DQL= 6.28D+00 SP=-1.69D-02. ITry= 2 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00320881 RMS(Int)= 0.62551975 Iteration 2 RMS(Cart)= 0.03330388 RMS(Int)= 0.62102837 Iteration 3 RMS(Cart)= 0.00102054 RMS(Int)= 0.58019829 Iteration 4 RMS(Cart)= 0.00041462 RMS(Int)= 0.54180877 Iteration 5 RMS(Cart)= 0.00035929 RMS(Int)= 0.50102045 Iteration 6 RMS(Cart)= 0.00037122 RMS(Int)= 0.46084575 Iteration 7 RMS(Cart)= 0.00040896 RMS(Int)= 0.42294618 Iteration 8 RMS(Cart)= 0.00039350 RMS(Int)= 0.39313857 Iteration 9 RMS(Cart)= 0.00020152 RMS(Int)= 0.38199925 Iteration 10 RMS(Cart)= 0.00009425 RMS(Int)= 0.37745594 Iteration 11 RMS(Cart)= 0.00007790 RMS(Int)= 0.37377315 Iteration 12 RMS(Cart)= 0.00007218 RMS(Int)= 0.37038098 Iteration 13 RMS(Cart)= 0.00006955 RMS(Int)= 0.36711546 Iteration 14 RMS(Cart)= 0.00006827 RMS(Int)= 0.36390113 Iteration 15 RMS(Cart)= 0.00006774 RMS(Int)= 0.36068834 Iteration 16 RMS(Cart)= 0.00006765 RMS(Int)= 0.35743058 Iteration 17 RMS(Cart)= 0.00006809 RMS(Int)= 0.35406543 Iteration 18 RMS(Cart)= 0.00006901 RMS(Int)= 0.35047667 Iteration 19 RMS(Cart)= 0.00007037 RMS(Int)= 0.34635985 Iteration 20 RMS(Cart)= 0.00008045 RMS(Int)= 0.33920352 Iteration 21 RMS(Cart)= 0.00008020 RMS(Int)= 0.29886420 Iteration 22 RMS(Cart)= 0.00022758 RMS(Int)= 0.34237780 Iteration 23 RMS(Cart)= 0.00008434 RMS(Int)= 0.33765666 Iteration 24 RMS(Cart)= 0.00008713 RMS(Int)= 0.32261512 Iteration 25 RMS(Cart)= 0.00011024 RMS(Int)= 0.31834871 Iteration 26 RMS(Cart)= 0.00021941 RMS(Int)= 0.32219064 Iteration 27 RMS(Cart)= 0.00011853 RMS(Int)= 0.27501946 Iteration 28 RMS(Cart)= 0.00010541 RMS(Int)= 0.36637545 Iteration 29 RMS(Cart)= 0.00038774 RMS(Int)= 0.27420770 Iteration 30 RMS(Cart)= 0.00023625 RMS(Int)= 0.25967007 Iteration 31 RMS(Cart)= 0.00025701 RMS(Int)= 0.38116659 Iteration 32 RMS(Cart)= 0.00037112 RMS(Int)= 0.25704743 Iteration 33 RMS(Cart)= 0.00027128 RMS(Int)= 0.38044443 Iteration 34 RMS(Cart)= 0.00036548 RMS(Int)= 0.25994929 Iteration 35 RMS(Cart)= 0.00027017 RMS(Int)= 0.33019446 Iteration 36 RMS(Cart)= 0.00020440 RMS(Int)= 0.31119119 Iteration 37 RMS(Cart)= 0.00014560 RMS(Int)= 0.30031995 Iteration 38 RMS(Cart)= 0.00015793 RMS(Int)= 0.34009566 Iteration 39 RMS(Cart)= 0.00020754 RMS(Int)= 0.29987007 Iteration 40 RMS(Cart)= 0.00016344 RMS(Int)= 0.33803557 Iteration 41 RMS(Cart)= 0.00020749 RMS(Int)= 0.30280156 Iteration 42 RMS(Cart)= 0.00016032 RMS(Int)= 0.32276849 Iteration 43 RMS(Cart)= 0.00021451 RMS(Int)= 0.31855509 Iteration 44 RMS(Cart)= 0.00013061 RMS(Int)= 0.31031558 Iteration 45 RMS(Cart)= 0.00013899 RMS(Int)= 0.32916119 Iteration 46 RMS(Cart)= 0.00021285 RMS(Int)= 0.31156422 Iteration 47 RMS(Cart)= 0.00014136 RMS(Int)= 0.28583413 Iteration 48 RMS(Cart)= 0.00023155 RMS(Int)= 0.35559571 Iteration 49 RMS(Cart)= 0.00006464 RMS(Int)= 0.35187223 Iteration 50 RMS(Cart)= 0.00006650 RMS(Int)= 0.34733925 Iteration 51 RMS(Cart)= 0.00006982 RMS(Int)= 0.33629585 Iteration 52 RMS(Cart)= 0.00008508 RMS(Int)= 0.30430232 Iteration 53 RMS(Cart)= 0.00022522 RMS(Int)= 0.33667045 Iteration 54 RMS(Cart)= 0.00009370 RMS(Int)= 0.33041197 Iteration 55 RMS(Cart)= 0.00009919 RMS(Int)= 0.30561643 Iteration 56 RMS(Cart)= 0.00022327 RMS(Int)= 0.33564436 Iteration 57 RMS(Cart)= 0.00009761 RMS(Int)= 0.33028489 Iteration 58 RMS(Cart)= 0.00010117 RMS(Int)= 0.28136173 Iteration 59 RMS(Cart)= 0.00023367 RMS(Int)= 0.36006823 Iteration 60 RMS(Cart)= 0.00005770 RMS(Int)= 0.35650231 Iteration 61 RMS(Cart)= 0.00005956 RMS(Int)= 0.35241555 Iteration 62 RMS(Cart)= 0.00006918 RMS(Int)= 0.34516020 Iteration 63 RMS(Cart)= 0.00007036 RMS(Int)= 0.29314011 Iteration 64 RMS(Cart)= 0.00022907 RMS(Int)= 0.34813095 Iteration 65 RMS(Cart)= 0.00007573 RMS(Int)= 0.34386257 Iteration 66 RMS(Cart)= 0.00007452 RMS(Int)= 0.33711450 Iteration 67 RMS(Cart)= 0.00008541 RMS(Int)= 0.30120109 Iteration 68 RMS(Cart)= 0.00022534 RMS(Int)= 0.34001104 Iteration 69 RMS(Cart)= 0.00008941 RMS(Int)= 0.33497954 Iteration 70 RMS(Cart)= 0.00009266 RMS(Int)= 0.27834128 Iteration 71 RMS(Cart)= 0.00010243 RMS(Int)= 0.36308460 Iteration 72 RMS(Cart)= 0.00019189 RMS(Int)= 0.27705434 Iteration 73 RMS(Cart)= 0.00021710 RMS(Int)= 0.36245544 Iteration 74 RMS(Cart)= 0.00039441 RMS(Int)= 0.27782859 Iteration 75 RMS(Cart)= 0.00022702 RMS(Int)= 0.26175664 Iteration 76 RMS(Cart)= 0.00025198 RMS(Int)= 0.37918482 Iteration 77 RMS(Cart)= 0.00037392 RMS(Int)= 0.25900754 Iteration 78 RMS(Cart)= 0.00026691 RMS(Int)= 0.37823609 Iteration 79 RMS(Cart)= 0.00036818 RMS(Int)= 0.26224895 Iteration 80 RMS(Cart)= 0.00026545 RMS(Int)= 0.01434554 New curvilinear step failed, DQL= 6.27D+00 SP=-9.69D-02. ITry= 3 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00268018 RMS(Int)= 0.62744740 Iteration 2 RMS(Cart)= 0.02922456 RMS(Int)= 0.62322578 Iteration 3 RMS(Cart)= 0.00085015 RMS(Int)= 0.58239905 Iteration 4 RMS(Cart)= 0.00036396 RMS(Int)= 0.54410722 Iteration 5 RMS(Cart)= 0.00031367 RMS(Int)= 0.50331558 Iteration 6 RMS(Cart)= 0.00032352 RMS(Int)= 0.46313961 Iteration 7 RMS(Cart)= 0.00035665 RMS(Int)= 0.42521944 Iteration 8 RMS(Cart)= 0.00034258 RMS(Int)= 0.39559408 Iteration 9 RMS(Cart)= 0.00017365 RMS(Int)= 0.38467914 Iteration 10 RMS(Cart)= 0.00008247 RMS(Int)= 0.38011256 Iteration 11 RMS(Cart)= 0.00006798 RMS(Int)= 0.37642287 Iteration 12 RMS(Cart)= 0.00006294 RMS(Int)= 0.37302770 Iteration 13 RMS(Cart)= 0.00006063 RMS(Int)= 0.36976073 Iteration 14 RMS(Cart)= 0.00005952 RMS(Int)= 0.36654572 Iteration 15 RMS(Cart)= 0.00005906 RMS(Int)= 0.36333285 Iteration 16 RMS(Cart)= 0.00005904 RMS(Int)= 0.36007553 Iteration 17 RMS(Cart)= 0.00005940 RMS(Int)= 0.35671161 Iteration 18 RMS(Cart)= 0.00006012 RMS(Int)= 0.35312715 Iteration 19 RMS(Cart)= 0.00006133 RMS(Int)= 0.34902095 Iteration 20 RMS(Cart)= 0.00007084 RMS(Int)= 0.34182629 Iteration 21 RMS(Cart)= 0.00006993 RMS(Int)= 0.29617987 Iteration 22 RMS(Cart)= 0.00019996 RMS(Int)= 0.34501640 Iteration 23 RMS(Cart)= 0.00007356 RMS(Int)= 0.34032994 Iteration 24 RMS(Cart)= 0.00007596 RMS(Int)= 0.32644207 Iteration 25 RMS(Cart)= 0.00009408 RMS(Int)= 0.31439379 Iteration 26 RMS(Cart)= 0.00019338 RMS(Int)= 0.32618221 Iteration 27 RMS(Cart)= 0.00010128 RMS(Int)= 0.30439965 Iteration 28 RMS(Cart)= 0.00006648 RMS(Int)= 0.33669902 Iteration 29 RMS(Cart)= 0.00018153 RMS(Int)= 0.30419959 Iteration 30 RMS(Cart)= 0.00014220 RMS(Int)= 0.31435534 Iteration 31 RMS(Cart)= 0.00018869 RMS(Int)= 0.32696180 Iteration 32 RMS(Cart)= 0.00010381 RMS(Int)= 0.32035673 Iteration 33 RMS(Cart)= 0.00010844 RMS(Int)= 0.31671604 Iteration 34 RMS(Cart)= 0.00019101 RMS(Int)= 0.32436393 Iteration 35 RMS(Cart)= 0.00010692 RMS(Int)= 0.31519961 Iteration 36 RMS(Cart)= 0.00011615 RMS(Int)= 0.32473191 Iteration 37 RMS(Cart)= 0.00018810 RMS(Int)= 0.31586613 Iteration 38 RMS(Cart)= 0.00011988 RMS(Int)= 0.27909524 Iteration 39 RMS(Cart)= 0.00020587 RMS(Int)= 0.36229098 Iteration 40 RMS(Cart)= 0.00005073 RMS(Int)= 0.35872561 Iteration 41 RMS(Cart)= 0.00005235 RMS(Int)= 0.35464207 Iteration 42 RMS(Cart)= 0.00006119 RMS(Int)= 0.34737236 Iteration 43 RMS(Cart)= 0.00006173 RMS(Int)= 0.29085802 Iteration 44 RMS(Cart)= 0.00020144 RMS(Int)= 0.35036510 Iteration 45 RMS(Cart)= 0.00006645 RMS(Int)= 0.34609640 Iteration 46 RMS(Cart)= 0.00006552 RMS(Int)= 0.33934436 Iteration 47 RMS(Cart)= 0.00007488 RMS(Int)= 0.29891876 Iteration 48 RMS(Cart)= 0.00019852 RMS(Int)= 0.34224576 Iteration 49 RMS(Cart)= 0.00007844 RMS(Int)= 0.33722738 Iteration 50 RMS(Cart)= 0.00008124 RMS(Int)= 0.28719523 Iteration 51 RMS(Cart)= 0.00000095 RMS(Int)= 0.27412939 ITry= 4 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51960 0.00165 0.00000 0.00622 0.00231 2.52191 R2 2.07794 -0.00101 0.00000 -0.01100 -0.00218 2.07576 R3 2.07374 0.00002 0.00000 0.00024 0.00017 2.07390 R4 6.86448 0.00023 0.00000 0.16003 0.11684 6.98132 R5 2.74034 0.00053 0.00000 0.00443 0.00172 2.74205 R6 2.08656 0.00024 0.00000 -0.00006 -0.00004 2.08652 R7 2.52220 -0.00061 0.00000 -0.00154 -0.00287 2.51933 R8 2.08690 0.00031 0.00000 0.00139 0.00098 2.08788 R9 2.07548 -0.00032 0.00000 -0.00455 -0.00385 2.07163 R10 2.07387 0.00018 0.00000 0.00114 0.00080 2.07466 R11 6.67871 -0.00009 0.00000 0.13917 0.09635 6.77506 R12 8.64685 0.00003 0.00000 0.06427 0.05080 8.69765 R13 6.64418 0.00011 0.00000 0.08331 0.04928 6.69346 R14 9.50036 -0.00002 0.00000 0.12907 0.08925 9.58961 R15 2.07496 0.00047 0.00000 0.00166 0.00117 2.07612 R16 2.07705 0.00003 0.00000 0.00412 -0.00090 2.07614 R17 2.50847 -0.00235 0.00000 -0.00649 -0.00248 2.50599 R18 2.07601 -0.00038 0.00000 -0.00299 -0.00211 2.07389 R19 2.07525 0.00016 0.00000 0.00150 0.00105 2.07630 A1 2.14216 0.00016 0.00000 0.01255 0.00602 2.14819 A2 2.13545 -0.00030 0.00000 -0.01281 -0.00761 2.12784 A3 1.22885 0.00005 0.00000 0.00197 0.01047 1.23932 A4 2.00555 0.00014 0.00000 0.00026 0.00160 2.00715 A5 2.23042 0.00030 0.00000 0.04664 0.03061 2.26103 A6 2.15460 -0.00051 0.00000 -0.00196 -0.00054 2.15406 A7 2.10641 0.00027 0.00000 0.00085 0.00021 2.10662 A8 2.02213 0.00024 0.00000 0.00109 0.00032 2.02245 A9 2.15928 -0.00030 0.00000 0.00159 -0.00183 2.15745 A10 2.01927 0.00029 0.00000 0.00073 0.00197 2.02125 A11 2.10461 0.00001 0.00000 -0.00225 -0.00012 2.10449 A12 2.14856 0.00019 0.00000 0.00810 0.00398 2.15254 A13 2.12951 -0.00025 0.00000 -0.00190 -0.00036 2.12915 A14 1.49180 -0.00039 0.00000 0.02190 0.01406 1.50586 A15 2.00511 0.00005 0.00000 -0.00620 -0.00362 2.00149 A16 2.11676 0.00016 0.00000 0.00894 0.00640 2.12315 A17 1.11343 0.00014 0.00000 -0.03759 -0.02438 1.08905 A18 1.59487 0.00025 0.00000 0.05199 0.03355 1.62842 A19 0.81439 -0.00009 0.00000 -0.01347 -0.00946 0.80493 A20 1.90857 0.00012 0.00000 -0.03403 -0.01424 1.89433 A21 2.21203 0.00005 0.00000 0.02860 0.01725 2.22928 A22 1.99092 0.00034 0.00000 0.01105 -0.00716 1.98376 A23 2.13854 -0.00021 0.00000 0.00194 -0.00387 2.13467 A24 2.15359 -0.00013 0.00000 -0.01315 0.01114 2.16473 A25 3.14159 0.00045 0.00000 0.06321 -0.00001 3.14158 A26 1.54032 0.00018 0.00000 -0.02784 -0.01522 1.52511 A27 0.65597 -0.00020 0.00000 0.01080 0.00741 0.66337 A28 2.54884 -0.00008 0.00000 0.03179 0.01923 2.56807 A29 2.14687 0.00002 0.00000 -0.00593 -0.00113 2.14573 A30 2.13630 -0.00002 0.00000 0.00277 0.00030 2.13660 A31 2.00000 0.00000 0.00000 0.00314 0.00082 2.00082 A32 2.30525 0.00030 0.00000 -0.02275 -0.01544 2.28981 D1 -0.00516 -0.00002 0.00000 0.00373 0.00005 -0.00511 D2 -3.13597 -0.00017 0.00000 0.00582 0.00104 -3.13493 D3 3.12817 0.00022 0.00000 0.00304 0.00299 3.13116 D4 -0.00264 0.00007 0.00000 0.00513 0.00398 0.00134 D5 0.98153 -0.00015 0.00000 -0.05338 -0.03860 0.94293 D6 -2.14928 -0.00031 0.00000 -0.05128 -0.03761 -2.18689 D7 0.94916 -0.00004 0.00000 -0.03233 -0.01994 0.92922 D8 -2.18474 -0.00026 0.00000 -0.03163 -0.02264 -2.20738 D9 0.32106 -0.00019 0.00000 -0.09441 -1.40453 -1.08347 D10 -1.70842 0.00016 0.00000 -0.07890 -1.40244 -3.11086 D11 3.01326 0.00015 0.00000 0.03604 0.02295 3.03620 D12 -0.13513 0.00017 0.00000 0.04741 0.02998 -0.10515 D13 -0.13864 0.00030 0.00000 0.03403 0.02200 -0.11664 D14 2.99615 0.00031 0.00000 0.04540 0.02904 3.02519 D15 -0.00090 -0.00004 0.00000 0.01512 0.00809 0.00719 D16 3.13860 -0.00007 0.00000 0.01559 0.00832 -3.13627 D17 2.17661 -0.00006 0.00000 0.04531 0.02818 2.20479 D18 -3.13538 -0.00005 0.00000 0.00320 0.00073 -3.13465 D19 0.00411 -0.00008 0.00000 0.00367 0.00096 0.00507 D20 -0.95787 -0.00007 0.00000 0.03340 0.02081 -0.93705 D21 1.64015 -0.00019 0.00000 0.04448 0.02859 1.66874 D22 -1.49948 -0.00016 0.00000 0.04403 0.02837 -1.47111 D23 -0.22057 0.00008 0.00000 -0.00176 -0.00101 -0.22159 D24 -0.44022 -0.00010 0.00000 0.02443 0.01913 -0.42109 D25 1.76530 -0.00008 0.00000 0.05269 0.03638 1.80168 D26 -2.69467 0.00000 0.00000 0.02316 0.01724 -2.67743 D27 1.97179 0.00007 0.00000 0.04982 0.03624 2.00802 D28 -1.40101 -0.00017 0.00000 0.03215 0.03087 -1.37014 D29 -1.36903 -0.00021 0.00000 0.02086 0.01704 -1.35199 D30 1.40480 -0.00011 0.00000 0.06365 0.04405 1.44886 D31 2.18940 -0.00051 0.00000 0.00653 0.00731 2.19671 D32 2.37506 0.00000 0.00000 0.10341 1.42326 -2.48487 D33 -0.74947 -0.00004 0.00000 0.11429 1.41349 0.66403 D34 0.52394 0.00004 0.00000 0.00244 -0.00689 0.51705 D35 0.25938 0.00018 0.00000 0.02977 0.00993 0.26931 D36 -2.88884 0.00019 0.00000 0.02408 0.00697 -2.88188 D37 -2.87698 -0.00018 0.00000 -0.02097 -0.01361 -2.89059 D38 -3.14154 -0.00004 0.00000 0.00637 0.00322 -3.13832 D39 -0.00658 -0.00003 0.00000 0.00067 0.00026 -0.00633 D40 0.24613 -0.00013 0.00000 -0.03269 -0.00304 0.24309 D41 -0.01843 0.00001 0.00000 -0.00535 0.01378 -0.00464 D42 3.11653 0.00003 0.00000 -0.01105 0.01083 3.12735 D43 -0.30505 -0.00001 0.00000 0.01436 0.01006 -0.29499 D44 0.13780 -0.00012 0.00000 -0.04054 -0.02367 0.11413 D45 -2.99763 -0.00014 0.00000 -0.03525 -0.02093 -3.01855 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.120977 0.001800 NO RMS Displacement 0.031568 0.001200 NO Predicted change in Energy=-6.969553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946750 1.214565 -0.288686 2 6 0 -1.001967 0.426603 -0.805878 3 6 0 -0.274157 -0.562002 -0.032282 4 6 0 0.586080 -1.429505 -0.565927 5 1 0 -2.251338 1.172666 0.765853 6 1 0 -2.475394 1.961240 -0.894852 7 1 0 -0.722149 0.506467 -1.870981 8 1 0 -0.472098 -0.563173 1.054700 9 1 0 0.820877 -1.464024 -1.636191 10 1 0 1.119125 -2.170231 0.044397 11 6 0 2.057203 1.670378 2.306206 12 1 0 2.127644 2.625721 2.844126 13 1 0 1.139421 1.565910 1.711404 14 6 0 3.006202 0.746656 2.374900 15 1 0 2.947991 -0.209695 1.839721 16 1 0 3.920478 0.884480 2.968463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334536 0.000000 3 C 2.453467 1.451033 0.000000 4 C 3.671948 2.454507 1.333172 0.000000 5 H 1.098446 2.141933 2.748697 4.073803 0.000000 6 H 1.097463 2.129323 3.457777 4.580171 1.852024 7 H 2.122430 1.104138 2.173278 2.676306 3.120118 8 H 2.672010 2.173054 1.104858 2.120544 2.502451 9 H 4.080487 2.754388 2.141324 1.096259 4.707490 10 H 4.579015 3.459125 2.129205 1.097865 4.801612 11 C 4.793002 4.537682 3.985886 4.474665 4.602600 12 H 5.329780 5.287070 4.919750 5.518128 5.060244 13 H 3.694355 3.495750 3.093001 3.803280 3.542027 14 C 5.643170 5.126910 4.274093 4.386472 5.514730 15 H 5.524231 4.796482 3.743094 3.585207 5.486086 16 H 6.718806 6.219788 5.356468 5.381882 6.559410 6 7 8 9 10 6 H 0.000000 7 H 2.478521 0.000000 8 H 3.766511 3.125102 0.000000 9 H 4.811177 2.513740 3.118367 0.000000 10 H 5.556240 3.771428 2.476961 1.847175 0.000000 11 C 5.556600 5.150571 3.598941 5.186084 4.554783 12 H 5.967365 5.902947 4.486619 6.205392 5.644178 13 H 4.473896 4.173889 2.749772 4.526407 4.091219 14 C 6.497260 5.655599 3.944256 5.074604 4.183364 15 H 6.450113 5.268028 3.526786 4.263791 3.226708 16 H 7.549291 6.716926 5.005289 6.027092 5.072376 11 12 13 14 15 11 C 0.000000 12 H 1.098636 0.000000 13 H 1.098647 1.839250 0.000000 14 C 1.326115 2.126716 2.143893 0.000000 15 H 2.132085 3.117913 2.537748 1.097457 0.000000 16 H 2.127913 2.502326 3.127111 1.098732 1.848515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217784 -1.490735 -0.116160 2 6 0 -1.932801 -0.267579 0.335130 3 6 0 -1.065671 0.660957 -0.365870 4 6 0 -0.869768 1.922136 0.019356 5 1 0 -1.820269 -1.889547 -1.059300 6 1 0 -2.869676 -2.176873 0.439427 7 1 0 -2.349514 0.091312 1.292559 8 1 0 -0.558795 0.262078 -1.262911 9 1 0 -1.343943 2.362222 0.904379 10 1 0 -0.210926 2.603774 -0.534363 11 6 0 2.542850 -0.971418 0.082700 12 1 0 3.086454 -1.921445 0.177277 13 1 0 1.451622 -1.090466 0.037127 14 6 0 3.164163 0.199294 0.038165 15 1 0 2.631541 1.154486 -0.053126 16 1 0 4.257575 0.288530 0.099000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0390619 1.2972111 1.0173388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.6109203486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002091 0.000741 0.001350 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740088009125E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113250 0.000700368 0.000205674 2 6 0.000880736 0.000492432 0.000401798 3 6 -0.001546387 0.000981110 0.000822584 4 6 0.001768442 -0.001692272 0.000268107 5 1 0.000256724 -0.000338362 -0.000480397 6 1 -0.000391899 -0.000077549 -0.000065165 7 1 -0.000371744 -0.000369427 -0.000241811 8 1 -0.000187385 -0.000061856 -0.000116585 9 1 -0.000416465 0.000413381 -0.001162914 10 1 0.000035156 0.000045386 0.000281062 11 6 0.000272797 0.001693187 0.000625661 12 1 0.000327425 0.000291651 0.000428690 13 1 0.000661532 -0.002252264 -0.000304997 14 6 -0.000645205 0.000910465 -0.000614544 15 1 -0.000256944 -0.000343024 -0.000200851 16 1 -0.000273533 -0.000393226 0.000153689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252264 RMS 0.000735565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672737 RMS 0.000335235 Search for a saddle point. Step number 89 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00626 -0.00002 0.00060 0.00479 0.00834 Eigenvalues --- 0.01141 0.01451 0.01733 0.01817 0.01963 Eigenvalues --- 0.02185 0.02381 0.02589 0.02904 0.03224 Eigenvalues --- 0.03578 0.03811 0.04336 0.05192 0.05304 Eigenvalues --- 0.06049 0.06330 0.06706 0.07888 0.09547 Eigenvalues --- 0.10707 0.12107 0.12307 0.19434 0.25169 Eigenvalues --- 0.26408 0.30191 0.34962 0.35407 0.36379 Eigenvalues --- 0.36619 0.36741 0.36868 0.46243 0.71904 Eigenvalues --- 0.75366 0.83184 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 0.37979 0.34091 0.30314 0.25347 0.24513 A5 D17 D20 A18 A17 1 -0.22911 -0.22192 -0.20921 -0.17249 0.17212 RFO step: Lambda0=3.913962649D-05 Lambda=-2.32288596D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.27D+00 SP=-6.44D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-6.46D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-6.49D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-6.52D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-6.54D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-6.57D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-6.60D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-6.62D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-6.65D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-6.67D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00585317 RMS(Int)= 0.66424067 XScale= 0.05377635 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00117063 RMS(Int)= 0.66465193 XScale= 0.05375331 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00023413 RMS(Int)= 0.66473721 XScale= 0.05374843 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00004683 RMS(Int)= 0.61882166 XScale= 0.05374789 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.61880654 XScale= 0.05374926 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.03446448 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.03446052 XScale=************ RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.03444928 XScale=************ RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.61875159 XScale= 0.05375387 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.61875154 XScale= 0.05375388 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.03444254 XScale=************ RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.03442795 XScale=654.55886287 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.03436950 XScale=246.23199464 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.61855138 XScale= 0.05377068 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.61855135 XScale= 0.05377068 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.03432697 XScale=169.03041321 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52191 -0.00014 0.00000 0.00030 0.00000 2.52191 R2 2.07576 -0.00033 0.00000 -0.00650 0.00000 2.07576 R3 2.07390 0.00017 0.00000 -0.00072 0.00000 2.07390 R4 6.98132 0.00032 0.00000 0.09939 0.00002 6.98134 R5 2.74205 -0.00025 0.00000 -0.00064 0.00000 2.74205 R6 2.08652 0.00011 0.00000 0.00017 0.00000 2.08652 R7 2.51933 0.00167 0.00000 0.00235 0.00000 2.51933 R8 2.08788 -0.00008 0.00000 0.00010 0.00000 2.08788 R9 2.07163 0.00078 0.00000 0.00182 0.00000 2.07163 R10 2.07466 0.00014 0.00000 -0.00001 0.00000 2.07466 R11 6.77506 -0.00039 0.00000 0.11611 0.00003 6.77509 R12 8.69765 0.00010 0.00000 0.08925 0.00002 8.69767 R13 6.69346 -0.00012 0.00000 0.07447 0.00002 6.69348 R14 9.58961 0.00031 0.00000 0.06000 0.00001 9.58963 R15 2.07612 0.00048 0.00000 0.00139 0.00000 2.07612 R16 2.07614 0.00003 0.00000 0.00293 0.00000 2.07614 R17 2.50599 -0.00065 0.00000 -0.00031 0.00000 2.50599 R18 2.07389 0.00018 0.00000 0.00124 0.00000 2.07389 R19 2.07630 -0.00019 0.00000 0.00016 0.00000 2.07630 A1 2.14819 -0.00036 0.00000 -0.00645 0.00000 2.14818 A2 2.12784 0.00025 0.00000 0.00687 0.00000 2.12784 A3 1.23932 -0.00015 0.00000 -0.01147 0.00000 1.23932 A4 2.00715 0.00011 0.00000 -0.00045 0.00000 2.00715 A5 2.26103 0.00038 0.00000 0.01762 0.00000 2.26104 A6 2.15406 -0.00026 0.00000 -0.00858 0.00000 2.15406 A7 2.10662 0.00012 0.00000 0.00474 0.00000 2.10662 A8 2.02245 0.00014 0.00000 0.00391 0.00000 2.02245 A9 2.15745 -0.00023 0.00000 -0.00253 0.00000 2.15745 A10 2.02125 0.00002 0.00000 0.00121 0.00000 2.02125 A11 2.10449 0.00021 0.00000 0.00132 0.00000 2.10449 A12 2.15254 -0.00023 0.00000 -0.00881 0.00000 2.15254 A13 2.12915 -0.00003 0.00000 0.00190 0.00000 2.12916 A14 1.50586 -0.00002 0.00000 0.02313 0.00001 1.50587 A15 2.00149 0.00026 0.00000 0.00692 0.00000 2.00149 A16 2.12315 -0.00001 0.00000 -0.01942 0.00000 2.12315 A17 1.08905 0.00002 0.00000 -0.00181 0.00000 1.08905 A18 1.62842 0.00018 0.00000 0.00869 0.00000 1.62842 A19 0.80493 -0.00003 0.00000 0.01255 0.00000 0.80493 A20 1.89433 0.00013 0.00000 -0.02351 -0.00001 1.89432 A21 2.22928 -0.00018 0.00000 0.02045 0.00000 2.22928 A22 1.98376 0.00079 0.00000 0.01593 0.00000 1.98377 A23 2.13467 0.00011 0.00000 0.00907 0.00000 2.13467 A24 2.16473 -0.00089 0.00000 -0.02492 -0.00001 2.16472 A25 3.14158 0.00117 0.00000 0.06782 0.00002 3.14159 A26 1.52511 0.00035 0.00000 -0.01627 0.00000 1.52510 A27 0.66337 -0.00002 0.00000 0.01801 0.00000 0.66338 A28 2.56807 -0.00019 0.00000 0.01185 0.00000 2.56807 A29 2.14573 0.00029 0.00000 0.00440 0.00000 2.14573 A30 2.13660 -0.00012 0.00000 0.00520 0.00000 2.13660 A31 2.00082 -0.00016 0.00000 -0.00960 0.00000 2.00082 A32 2.28981 0.00005 0.00000 -0.02769 -0.00001 2.28981 D1 -0.00511 -0.00004 0.00000 0.00661 0.00000 -0.00511 D2 -3.13493 -0.00024 0.00000 -0.00149 0.00000 -3.13493 D3 3.13116 0.00020 0.00000 0.00067 0.00000 3.13116 D4 0.00134 0.00000 0.00000 -0.00744 0.00000 0.00134 D5 0.94293 -0.00018 0.00000 -0.01428 0.00000 0.94292 D6 -2.18689 -0.00038 0.00000 -0.02238 -0.00001 -2.18690 D7 0.92922 0.00015 0.00000 -0.00599 0.00000 0.92922 D8 -2.20738 -0.00008 0.00000 -0.00045 0.00000 -2.20738 D9 -1.08347 0.00011 0.00000 -0.10977 -0.00100 -1.08447 D10 -3.11086 -0.00011 0.00000 -0.11045 -0.00100 -3.11186 D11 3.03620 0.00008 0.00000 0.00244 0.00000 3.03620 D12 -0.10515 -0.00007 0.00000 0.00816 0.00000 -0.10515 D13 -0.11664 0.00028 0.00000 0.01020 0.00000 -0.11664 D14 3.02519 0.00013 0.00000 0.01591 0.00000 3.02520 D15 0.00719 -0.00018 0.00000 -0.00437 0.00000 0.00719 D16 -3.13627 -0.00028 0.00000 0.00094 0.00000 -3.13627 D17 2.20479 -0.00030 0.00000 -0.01466 0.00000 2.20479 D18 -3.13465 -0.00003 0.00000 -0.01035 0.00000 -3.13465 D19 0.00507 -0.00012 0.00000 -0.00504 0.00000 0.00507 D20 -0.93705 -0.00014 0.00000 -0.02063 0.00000 -0.93706 D21 1.66874 -0.00025 0.00000 0.00920 0.00000 1.66874 D22 -1.47111 -0.00016 0.00000 0.00425 0.00000 -1.47111 D23 -0.22159 -0.00002 0.00000 0.00008 0.00000 -0.22159 D24 -0.42109 0.00016 0.00000 0.03085 0.00001 -0.42108 D25 1.80168 -0.00014 0.00000 0.02918 0.00001 1.80169 D26 -2.67743 0.00019 0.00000 0.04442 0.00001 -2.67742 D27 2.00802 -0.00017 0.00000 -0.00631 0.00000 2.00802 D28 -1.37014 0.00009 0.00000 0.02190 0.00001 -1.37014 D29 -1.35199 -0.00013 0.00000 0.02683 0.00001 -1.35198 D30 1.44886 -0.00025 0.00000 0.04175 0.00001 1.44887 D31 2.19671 -0.00030 0.00000 0.02710 0.00001 2.19671 D32 -2.48487 0.00022 0.00000 0.12109 0.00100 -2.48387 D33 0.66403 -0.00022 0.00000 0.10904 0.00100 0.66503 D34 0.51705 -0.00029 0.00000 -0.02610 -0.00001 0.51704 D35 0.26931 -0.00042 0.00000 -0.02201 -0.00001 0.26931 D36 -2.88188 -0.00024 0.00000 -0.02231 -0.00001 -2.88188 D37 -2.89059 0.00000 0.00000 0.00207 0.00000 -2.89059 D38 -3.13832 -0.00013 0.00000 0.00616 0.00000 -3.13832 D39 -0.00633 0.00005 0.00000 0.00586 0.00000 -0.00632 D40 0.24309 0.00048 0.00000 0.01514 0.00000 0.24310 D41 -0.00464 0.00035 0.00000 0.01923 0.00000 -0.00464 D42 3.12735 0.00053 0.00000 0.01893 0.00000 3.12736 D43 -0.29499 -0.00012 0.00000 0.00708 0.00000 -0.29498 D44 0.11413 0.00011 0.00000 -0.01025 0.00000 0.11412 D45 -3.01855 -0.00005 0.00000 -0.01004 0.00000 -3.01856 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.503948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946754 1.214565 -0.288692 2 6 0 -1.001970 0.426603 -0.805882 3 6 0 -0.274163 -0.562001 -0.032283 4 6 0 0.586076 -1.429504 -0.565926 5 1 0 -2.251341 1.172665 0.765847 6 1 0 -2.475398 1.961241 -0.894857 7 1 0 -0.722150 0.506465 -1.870985 8 1 0 -0.472108 -0.563172 1.054698 9 1 0 0.820875 -1.464022 -1.636189 10 1 0 1.119120 -2.170230 0.044400 11 6 0 2.057207 1.670376 2.306211 12 1 0 2.127642 2.625720 2.844130 13 1 0 1.139425 1.565896 1.711412 14 6 0 3.006212 0.746660 2.374903 15 1 0 2.948007 -0.209692 1.839723 16 1 0 3.920489 0.884487 2.968465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334536 0.000000 3 C 2.453466 1.451033 0.000000 4 C 3.671947 2.454507 1.333172 0.000000 5 H 1.098445 2.141931 2.748693 4.073800 0.000000 6 H 1.097463 2.129324 3.457776 4.580172 1.852023 7 H 2.122431 1.104139 2.173278 2.676306 3.120118 8 H 2.672008 2.173055 1.104858 2.120544 2.502446 9 H 4.080485 2.754386 2.141323 1.096260 4.707485 10 H 4.579014 3.459125 2.129206 1.097865 4.801608 11 C 4.793015 4.537693 3.985893 4.474668 4.602611 12 H 5.329787 5.287076 4.919754 5.518129 5.060249 13 H 3.694367 3.495758 3.092999 3.803272 3.542036 14 C 5.643186 5.126924 4.274108 4.386482 5.514745 15 H 5.524251 4.796500 3.743115 3.585221 5.486105 16 H 6.718821 6.219803 5.356483 5.381893 6.559425 6 7 8 9 10 6 H 0.000000 7 H 2.478523 0.000000 8 H 3.766509 3.125103 0.000000 9 H 4.811176 2.513738 3.118367 0.000000 10 H 5.556241 3.771428 2.476962 1.847176 0.000000 11 C 5.556613 5.150581 3.598952 5.186086 4.554783 12 H 5.967372 5.902954 4.486625 6.205392 5.644178 13 H 4.473911 4.173898 2.749771 4.526401 4.091207 14 C 6.497275 5.655612 3.944276 5.074611 4.183373 15 H 6.450132 5.268045 3.526812 4.263802 3.226721 16 H 7.549306 6.716939 5.005310 6.027100 5.072388 11 12 13 14 15 11 C 0.000000 12 H 1.098636 0.000000 13 H 1.098648 1.839253 0.000000 14 C 1.326115 2.126718 2.143890 0.000000 15 H 2.132085 3.117915 2.537744 1.097458 0.000000 16 H 2.127914 2.502330 3.127110 1.098732 1.848514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217792 -1.490733 -0.116158 2 6 0 -1.932806 -0.267578 0.335132 3 6 0 -1.065675 0.660956 -0.365871 4 6 0 -0.869768 1.922134 0.019354 5 1 0 -1.820277 -1.889544 -1.059297 6 1 0 -2.869683 -2.176872 0.439429 7 1 0 -2.349518 0.091315 1.292561 8 1 0 -0.558804 0.262075 -1.262914 9 1 0 -1.343941 2.362220 0.904379 10 1 0 -0.210926 2.603771 -0.534366 11 6 0 2.542855 -0.971418 0.082696 12 1 0 3.086453 -1.921448 0.177272 13 1 0 1.451627 -1.090454 0.037116 14 6 0 3.164173 0.199292 0.038168 15 1 0 2.631557 1.154488 -0.053120 16 1 0 4.257585 0.288525 0.099006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0390693 1.2972039 1.0173349 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.6108633783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740087559235E-01 A.U. after 5 cycles NFock= 4 Conv=0.57D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113056 0.000700507 0.000205242 2 6 0.000880524 0.000492432 0.000401768 3 6 -0.001546013 0.000980676 0.000822444 4 6 0.001768104 -0.001692008 0.000268102 5 1 0.000256479 -0.000338338 -0.000479835 6 1 -0.000391877 -0.000077578 -0.000065278 7 1 -0.000371730 -0.000369389 -0.000241716 8 1 -0.000187311 -0.000061817 -0.000116609 9 1 -0.000416332 0.000413296 -0.001162740 10 1 0.000035146 0.000045432 0.000280982 11 6 0.000272486 0.001692715 0.000625520 12 1 0.000327365 0.000291393 0.000428509 13 1 0.000661598 -0.002251725 -0.000304891 14 6 -0.000644751 0.000910397 -0.000614350 15 1 -0.000257107 -0.000342926 -0.000200820 16 1 -0.000273523 -0.000393066 0.000153673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251725 RMS 0.000735396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672367 RMS 0.000335074 Search for a saddle point. Step number 90 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00627 -0.00005 0.00061 0.00481 0.00836 Eigenvalues --- 0.01142 0.01451 0.01733 0.01817 0.01963 Eigenvalues --- 0.02185 0.02381 0.02589 0.02904 0.03224 Eigenvalues --- 0.03578 0.03811 0.04336 0.05192 0.05304 Eigenvalues --- 0.06049 0.06330 0.06706 0.07888 0.09547 Eigenvalues --- 0.10708 0.12107 0.12307 0.19434 0.25169 Eigenvalues --- 0.26408 0.30192 0.34962 0.35407 0.36379 Eigenvalues --- 0.36619 0.36741 0.36868 0.46243 0.71905 Eigenvalues --- 0.75366 0.83184 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 0.37982 0.34100 0.30302 0.25335 0.24502 A5 D17 D20 A18 A17 1 -0.22902 -0.22174 -0.20899 -0.17227 0.17196 RFO step: Lambda0=3.918211938D-05 Lambda=-2.43534669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196810 RMS(Int)= 0.02621387 Iteration 2 RMS(Cart)= 0.00018027 RMS(Int)= 0.63526620 Iteration 3 RMS(Cart)= 0.02366671 RMS(Int)= 0.63225875 Iteration 4 RMS(Cart)= 0.00268273 RMS(Int)= 0.60704772 Iteration 5 RMS(Cart)= 0.00241716 RMS(Int)= 0.56812819 Iteration 6 RMS(Cart)= 0.00072104 RMS(Int)= 0.53126632 Iteration 7 RMS(Cart)= 0.00035249 RMS(Int)= 0.49045470 Iteration 8 RMS(Cart)= 0.00039735 RMS(Int)= 0.45040344 Iteration 9 RMS(Cart)= 0.00046318 RMS(Int)= 0.41374161 Iteration 10 RMS(Cart)= 0.00040246 RMS(Int)= 0.38865815 Iteration 11 RMS(Cart)= 0.00015907 RMS(Int)= 0.38138114 Iteration 12 RMS(Cart)= 0.00009752 RMS(Int)= 0.37718822 Iteration 13 RMS(Cart)= 0.00008425 RMS(Int)= 0.37360630 Iteration 14 RMS(Cart)= 0.00007894 RMS(Int)= 0.37025607 Iteration 15 RMS(Cart)= 0.00007633 RMS(Int)= 0.36700913 Iteration 16 RMS(Cart)= 0.00007499 RMS(Int)= 0.36380027 Iteration 17 RMS(Cart)= 0.00007440 RMS(Int)= 0.36058275 Iteration 18 RMS(Cart)= 0.00007433 RMS(Int)= 0.35730867 Iteration 19 RMS(Cart)= 0.00007471 RMS(Int)= 0.35390896 Iteration 20 RMS(Cart)= 0.00007558 RMS(Int)= 0.35024698 Iteration 21 RMS(Cart)= 0.00007713 RMS(Int)= 0.34592187 Iteration 22 RMS(Cart)= 0.00007990 RMS(Int)= 0.33800002 Iteration 23 RMS(Cart)= 0.00008977 RMS(Int)= 0.30167430 Iteration 24 RMS(Cart)= 0.00030834 RMS(Int)= 0.33976177 Iteration 25 RMS(Cart)= 0.00010132 RMS(Int)= 0.33540724 Iteration 26 RMS(Cart)= 0.00010291 RMS(Int)= 0.32750276 Iteration 27 RMS(Cart)= 0.00011237 RMS(Int)= 0.31205449 Iteration 28 RMS(Cart)= 0.00030128 RMS(Int)= 0.32930366 Iteration 29 RMS(Cart)= 0.00012144 RMS(Int)= 0.32395413 Iteration 30 RMS(Cart)= 0.00012430 RMS(Int)= 0.28108252 New curvilinear step failed, DQL= 6.27D+00 SP=-3.23D-02. ITry= 1 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00177129 RMS(Int)= 0.02347379 Iteration 2 RMS(Cart)= 0.00017062 RMS(Int)= 0.63632223 Iteration 3 RMS(Cart)= 0.02228558 RMS(Int)= 0.63420782 Iteration 4 RMS(Cart)= 0.00089865 RMS(Int)= 0.60223558 Iteration 5 RMS(Cart)= 0.00046719 RMS(Int)= 0.57168846 Iteration 6 RMS(Cart)= 0.00033928 RMS(Int)= 0.53495597 Iteration 7 RMS(Cart)= 0.00031302 RMS(Int)= 0.49414090 Iteration 8 RMS(Cart)= 0.00035625 RMS(Int)= 0.45404977 Iteration 9 RMS(Cart)= 0.00041615 RMS(Int)= 0.41726186 Iteration 10 RMS(Cart)= 0.00036377 RMS(Int)= 0.39197458 Iteration 11 RMS(Cart)= 0.00014454 RMS(Int)= 0.38461537 Iteration 12 RMS(Cart)= 0.00008796 RMS(Int)= 0.38041895 Iteration 13 RMS(Cart)= 0.00007595 RMS(Int)= 0.37683939 Iteration 14 RMS(Cart)= 0.00007121 RMS(Int)= 0.37348995 Iteration 15 RMS(Cart)= 0.00006888 RMS(Int)= 0.37024309 Iteration 16 RMS(Cart)= 0.00006769 RMS(Int)= 0.36703386 Iteration 17 RMS(Cart)= 0.00006716 RMS(Int)= 0.36381551 Iteration 18 RMS(Cart)= 0.00006711 RMS(Int)= 0.36054001 Iteration 19 RMS(Cart)= 0.00006746 RMS(Int)= 0.35713789 Iteration 20 RMS(Cart)= 0.00006825 RMS(Int)= 0.35347073 Iteration 21 RMS(Cart)= 0.00006974 RMS(Int)= 0.34912874 Iteration 22 RMS(Cart)= 0.00007204 RMS(Int)= 0.34109120 Iteration 23 RMS(Cart)= 0.00008134 RMS(Int)= 0.29859605 Iteration 24 RMS(Cart)= 0.00027609 RMS(Int)= 0.34275125 Iteration 25 RMS(Cart)= 0.00009178 RMS(Int)= 0.33834961 Iteration 26 RMS(Cart)= 0.00009303 RMS(Int)= 0.33001574 Iteration 27 RMS(Cart)= 0.00010234 RMS(Int)= 0.30976246 Iteration 28 RMS(Cart)= 0.00027000 RMS(Int)= 0.33148042 Iteration 29 RMS(Cart)= 0.00011114 RMS(Int)= 0.32588138 Iteration 30 RMS(Cart)= 0.00011383 RMS(Int)= 0.30039851 New curvilinear step failed, DQL= 6.27D+00 SP=-2.82D-02. ITry= 2 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00157448 RMS(Int)= 0.02076590 Iteration 2 RMS(Cart)= 0.00010608 RMS(Int)= 0.63729539 Iteration 3 RMS(Cart)= 0.01958869 RMS(Int)= 0.63539768 Iteration 4 RMS(Cart)= 0.00205439 RMS(Int)= 0.63307414 Iteration 5 RMS(Cart)= 0.00029903 RMS(Int)= 0.59657843 Iteration 6 RMS(Cart)= 0.00041805 RMS(Int)= 0.56580540 Iteration 7 RMS(Cart)= 0.00028892 RMS(Int)= 0.52783913 Iteration 8 RMS(Cart)= 0.00027975 RMS(Int)= 0.48706225 Iteration 9 RMS(Cart)= 0.00033217 RMS(Int)= 0.44746765 Iteration 10 RMS(Cart)= 0.00037291 RMS(Int)= 0.41262365 Iteration 11 RMS(Cart)= 0.00027730 RMS(Int)= 0.39270141 Iteration 12 RMS(Cart)= 0.00010111 RMS(Int)= 0.38713263 Iteration 13 RMS(Cart)= 0.00007371 RMS(Int)= 0.38320728 Iteration 14 RMS(Cart)= 0.00006598 RMS(Int)= 0.37971713 Iteration 15 RMS(Cart)= 0.00006260 RMS(Int)= 0.37640687 Iteration 16 RMS(Cart)= 0.00006090 RMS(Int)= 0.37317621 Iteration 17 RMS(Cart)= 0.00006004 RMS(Int)= 0.36996844 Iteration 18 RMS(Cart)= 0.00005970 RMS(Int)= 0.36673825 Iteration 19 RMS(Cart)= 0.00005976 RMS(Int)= 0.36343394 Iteration 20 RMS(Cart)= 0.00006016 RMS(Int)= 0.35997333 Iteration 21 RMS(Cart)= 0.00006107 RMS(Int)= 0.35617241 Iteration 22 RMS(Cart)= 0.00006252 RMS(Int)= 0.35140216 Iteration 23 RMS(Cart)= 0.00006543 RMS(Int)= 0.33306788 Iteration 24 RMS(Cart)= 0.00000165 RMS(Int)= 0.32984871 Iteration 25 RMS(Cart)= 0.00000394 RMS(Int)= 0.32476103 Iteration 26 RMS(Cart)= 0.00011085 RMS(Int)= 0.32037522 Iteration 27 RMS(Cart)= 0.00000725 RMS(Int)= 0.31674546 New curvilinear step failed, DQL= 6.12D+00 SP=-9.95D-01. ITry= 3 IFail=1 DXMaxC= 9.36D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00137767 RMS(Int)= 0.01808889 Iteration 2 RMS(Cart)= 0.00007442 RMS(Int)= 0.63817500 Iteration 3 RMS(Cart)= 0.01653461 RMS(Int)= 0.63638816 Iteration 4 RMS(Cart)= 0.00173741 RMS(Int)= 0.61366501 Iteration 5 RMS(Cart)= 0.00157830 RMS(Int)= 0.57833372 Iteration 6 RMS(Cart)= 0.00077693 RMS(Int)= 0.53751664 Iteration 7 RMS(Cart)= 0.00024772 RMS(Int)= 0.49670718 Iteration 8 RMS(Cart)= 0.00028778 RMS(Int)= 0.45684137 Iteration 9 RMS(Cart)= 0.00032830 RMS(Int)= 0.42091418 Iteration 10 RMS(Cart)= 0.00026622 RMS(Int)= 0.39803884 Iteration 11 RMS(Cart)= 0.00009929 RMS(Int)= 0.39167763 Iteration 12 RMS(Cart)= 0.00006659 RMS(Int)= 0.38761951 Iteration 13 RMS(Cart)= 0.00005840 RMS(Int)= 0.38407807 Iteration 14 RMS(Cart)= 0.00005497 RMS(Int)= 0.38074419 Iteration 15 RMS(Cart)= 0.00005334 RMS(Int)= 0.37750361 Iteration 16 RMS(Cart)= 0.00005248 RMS(Int)= 0.37429477 Iteration 17 RMS(Cart)= 0.00005211 RMS(Int)= 0.37107175 Iteration 18 RMS(Cart)= 0.00005209 RMS(Int)= 0.36778538 Iteration 19 RMS(Cart)= 0.00005239 RMS(Int)= 0.36436179 Iteration 20 RMS(Cart)= 0.00005316 RMS(Int)= 0.36064466 Iteration 21 RMS(Cart)= 0.00005423 RMS(Int)= 0.35616239 Iteration 22 RMS(Cart)= 0.00005636 RMS(Int)= 0.34627208 Iteration 23 RMS(Cart)= 0.00006617 RMS(Int)= 0.29406897 Iteration 24 RMS(Cart)= 0.00021753 RMS(Int)= 0.34706104 Iteration 25 RMS(Cart)= 0.00007599 RMS(Int)= 0.34232135 Iteration 26 RMS(Cart)= 0.00007678 RMS(Int)= 0.32807131 Iteration 27 RMS(Cart)= 0.00009285 RMS(Int)= 0.31282009 Iteration 28 RMS(Cart)= 0.00020899 RMS(Int)= 0.32792557 Iteration 29 RMS(Cart)= 0.00010087 RMS(Int)= 0.31695439 Iteration 30 RMS(Cart)= 0.00011145 RMS(Int)= 0.32350705 Iteration 31 RMS(Cart)= 0.00020405 RMS(Int)= 0.31713949 Iteration 32 RMS(Cart)= 0.00011739 RMS(Int)= 0.26364858 New curvilinear step failed, DQL= 6.28D+00 SP=-9.58D-03. ITry= 4 IFail=1 DXMaxC= 8.18D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00118086 RMS(Int)= 0.01544101 Iteration 2 RMS(Cart)= 0.00004937 RMS(Int)= 0.63895758 Iteration 3 RMS(Cart)= 0.01368378 RMS(Int)= 0.63821327 Iteration 4 RMS(Cart)= 0.00171422 RMS(Int)= 0.61572923 Iteration 5 RMS(Cart)= 0.00158409 RMS(Int)= 0.58112696 Iteration 6 RMS(Cart)= 0.00088327 RMS(Int)= 0.54037833 Iteration 7 RMS(Cart)= 0.00027004 RMS(Int)= 0.49956977 Iteration 8 RMS(Cart)= 0.00026456 RMS(Int)= 0.45974159 Iteration 9 RMS(Cart)= 0.00028915 RMS(Int)= 0.42395183 Iteration 10 RMS(Cart)= 0.00022838 RMS(Int)= 0.40148666 Iteration 11 RMS(Cart)= 0.00008429 RMS(Int)= 0.39525355 Iteration 12 RMS(Cart)= 0.00005723 RMS(Int)= 0.39123733 Iteration 13 RMS(Cart)= 0.00005046 RMS(Int)= 0.38770659 Iteration 14 RMS(Cart)= 0.00004731 RMS(Int)= 0.38437322 Iteration 15 RMS(Cart)= 0.00004598 RMS(Int)= 0.38113344 Iteration 16 RMS(Cart)= 0.00004523 RMS(Int)= 0.37792450 Iteration 17 RMS(Cart)= 0.00004491 RMS(Int)= 0.37470060 Iteration 18 RMS(Cart)= 0.00004489 RMS(Int)= 0.37141237 Iteration 19 RMS(Cart)= 0.00004515 RMS(Int)= 0.36798519 Iteration 20 RMS(Cart)= 0.00004578 RMS(Int)= 0.36426178 Iteration 21 RMS(Cart)= 0.00004668 RMS(Int)= 0.35975702 Iteration 22 RMS(Cart)= 0.00003809 RMS(Int)= 0.35351103 Iteration 23 RMS(Cart)= 0.00005232 RMS(Int)= 0.28510044 Iteration 24 RMS(Cart)= 0.00018931 RMS(Int)= 0.35612395 Iteration 25 RMS(Cart)= 0.00005951 RMS(Int)= 0.35199145 Iteration 26 RMS(Cart)= 0.00006606 RMS(Int)= 0.34487987 Iteration 27 RMS(Cart)= 0.00006372 RMS(Int)= 0.29267576 Iteration 28 RMS(Cart)= 0.00018603 RMS(Int)= 0.34853975 Iteration 29 RMS(Cart)= 0.00006833 RMS(Int)= 0.34396379 Iteration 30 RMS(Cart)= 0.00006924 RMS(Int)= 0.33329528 Iteration 31 RMS(Cart)= 0.00007819 RMS(Int)= 0.30709149 Iteration 32 RMS(Cart)= 0.00018058 RMS(Int)= 0.33375494 Iteration 33 RMS(Cart)= 0.00008456 RMS(Int)= 0.32560717 Iteration 34 RMS(Cart)= 0.00008967 RMS(Int)= 0.31374746 Iteration 35 RMS(Cart)= 0.00017744 RMS(Int)= 0.32717138 Iteration 36 RMS(Cart)= 0.00009348 RMS(Int)= 0.31736800 Iteration 37 RMS(Cart)= 0.00010071 RMS(Int)= 0.32274496 Iteration 38 RMS(Cart)= 0.00017387 RMS(Int)= 0.31787427 Iteration 39 RMS(Cart)= 0.00010496 RMS(Int)= 0.18793619 Iteration 40 RMS(Cart)= 0.00000058 RMS(Int)= 0.15015841 ITry= 5 IFail=0 DXMaxC= 7.01D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52191 -0.00014 0.00000 0.00062 -0.00041 2.52149 R2 2.07576 -0.00033 0.00000 -0.00712 -0.00692 2.06884 R3 2.07390 0.00017 0.00000 -0.00082 -0.00050 2.07341 R4 6.98134 0.00032 0.00000 0.10132 0.06243 7.04377 R5 2.74205 -0.00025 0.00000 -0.00065 -0.00298 2.73907 R6 2.08652 0.00011 0.00000 0.00013 0.00008 2.08660 R7 2.51933 0.00167 0.00000 0.00202 0.00049 2.51982 R8 2.08788 -0.00008 0.00000 0.00020 0.00012 2.08800 R9 2.07163 0.00078 0.00000 0.00162 0.00193 2.07356 R10 2.07466 0.00014 0.00000 0.00005 0.00003 2.07470 R11 6.77509 -0.00039 0.00000 0.12249 0.07079 6.84588 R12 8.69767 0.00010 0.00000 0.09440 0.05606 8.75373 R13 6.69348 -0.00012 0.00000 0.07804 0.04890 6.74238 R14 9.58963 0.00031 0.00000 0.05937 0.03605 9.62568 R15 2.07612 0.00048 0.00000 0.00152 0.00091 2.07703 R16 2.07614 0.00003 0.00000 0.00338 0.00565 2.08179 R17 2.50599 -0.00065 0.00000 -0.00028 0.00170 2.50770 R18 2.07389 0.00018 0.00000 0.00119 -0.00116 2.07273 R19 2.07630 -0.00019 0.00000 0.00022 0.00013 2.07644 A1 2.14818 -0.00036 0.00000 -0.00626 -0.00093 2.14725 A2 2.12784 0.00025 0.00000 0.00703 0.00268 2.13052 A3 1.23932 -0.00015 0.00000 -0.01339 -0.00080 1.23852 A4 2.00715 0.00011 0.00000 -0.00080 -0.00177 2.00538 A5 2.26104 0.00038 0.00000 0.01838 0.00379 2.26483 A6 2.15406 -0.00026 0.00000 -0.00981 -0.00694 2.14712 A7 2.10662 0.00012 0.00000 0.00542 0.00377 2.11039 A8 2.02245 0.00014 0.00000 0.00447 0.00322 2.02567 A9 2.15745 -0.00023 0.00000 -0.00319 -0.00066 2.15679 A10 2.02125 0.00002 0.00000 0.00164 0.00033 2.02157 A11 2.10449 0.00021 0.00000 0.00155 0.00032 2.10481 A12 2.15254 -0.00023 0.00000 -0.00916 -0.00203 2.15051 A13 2.12916 -0.00003 0.00000 0.00237 -0.00093 2.12823 A14 1.50587 -0.00002 0.00000 0.02471 0.01289 1.51876 A15 2.00149 0.00026 0.00000 0.00680 0.00296 2.00445 A16 2.12315 -0.00001 0.00000 -0.02187 -0.01156 2.11159 A17 1.08905 0.00002 0.00000 -0.00067 -0.00193 1.08712 A18 1.62842 0.00018 0.00000 0.00745 0.00779 1.63622 A19 0.80493 -0.00003 0.00000 0.01441 0.00708 0.81202 A20 1.89432 0.00013 0.00000 -0.02663 -0.00467 1.88965 A21 2.22928 -0.00018 0.00000 0.02298 0.00460 2.23388 A22 1.98377 0.00079 0.00000 0.01679 -0.00573 1.97803 A23 2.13467 0.00011 0.00000 0.01029 0.00228 2.13696 A24 2.16472 -0.00089 0.00000 -0.02700 0.00338 2.16810 A25 3.14159 0.00117 0.00000 0.07510 -0.00001 3.14158 A26 1.52510 0.00035 0.00000 -0.01826 -0.00567 1.51943 A27 0.66338 -0.00002 0.00000 0.02002 0.01099 0.67437 A28 2.56807 -0.00019 0.00000 0.01240 0.00738 2.57545 A29 2.14573 0.00029 0.00000 0.00428 0.00795 2.15369 A30 2.13660 -0.00013 0.00000 0.00620 -0.00119 2.13541 A31 2.00082 -0.00016 0.00000 -0.01048 -0.00678 1.99403 A32 2.28981 0.00005 0.00000 -0.03045 -0.01703 2.27278 D1 -0.00511 -0.00004 0.00000 0.00715 0.00699 0.00188 D2 -3.13493 -0.00024 0.00000 -0.00094 -0.00060 -3.13552 D3 3.13116 0.00020 0.00000 0.00017 0.00341 3.13456 D4 0.00134 0.00000 0.00000 -0.00792 -0.00418 -0.00284 D5 0.94292 -0.00018 0.00000 -0.01468 -0.00070 0.94222 D6 -2.18690 -0.00038 0.00000 -0.02276 -0.00829 -2.19519 D7 0.92922 0.00015 0.00000 -0.00645 -0.00573 0.92350 D8 -2.20738 -0.00008 0.00000 0.00006 -0.00239 -2.20977 D9 -1.08447 0.00011 0.00000 0.17795 0.84178 -0.24269 D10 -3.11186 -0.00011 0.00000 0.17848 0.83880 -2.27306 D11 3.03620 0.00008 0.00000 0.00124 0.00014 3.03634 D12 -0.10515 -0.00007 0.00000 0.00806 0.00642 -0.09873 D13 -0.11664 0.00028 0.00000 0.00899 0.00739 -0.10925 D14 3.02520 0.00013 0.00000 0.01580 0.01367 3.03887 D15 0.00719 -0.00018 0.00000 -0.00406 0.00125 0.00844 D16 -3.13627 -0.00028 0.00000 0.00176 0.00420 -3.13207 D17 2.20479 -0.00030 0.00000 -0.01636 -0.00426 2.20053 D18 -3.13465 -0.00003 0.00000 -0.01119 -0.00532 -3.13997 D19 0.00507 -0.00012 0.00000 -0.00537 -0.00237 0.00271 D20 -0.93706 -0.00014 0.00000 -0.02348 -0.01082 -0.94788 D21 1.66874 -0.00025 0.00000 0.00896 0.00716 1.67590 D22 -1.47111 -0.00016 0.00000 0.00353 0.00441 -1.46670 D23 -0.22159 -0.00002 0.00000 -0.00001 0.00026 -0.22133 D24 -0.42108 0.00016 0.00000 0.03231 0.01696 -0.40412 D25 1.80169 -0.00014 0.00000 0.03041 0.01923 1.82092 D26 -2.67742 0.00019 0.00000 0.04703 0.02645 -2.65097 D27 2.00802 -0.00017 0.00000 -0.00850 -0.00121 2.00682 D28 -1.37014 0.00009 0.00000 0.02266 0.00943 -1.36071 D29 -1.35198 -0.00013 0.00000 0.02932 0.01319 -1.33879 D30 1.44887 -0.00025 0.00000 0.04408 0.02696 1.47583 D31 2.19671 -0.00030 0.00000 0.03130 0.01383 2.21054 D32 -2.48387 0.00022 0.00000 -0.16707 -0.84421 2.95511 D33 0.66503 -0.00022 0.00000 -0.18016 -0.83673 -0.17171 D34 0.51704 -0.00029 0.00000 -0.02761 -0.01035 0.50669 D35 0.26931 -0.00042 0.00000 -0.02426 -0.00519 0.26411 D36 -2.88188 -0.00024 0.00000 -0.02481 -0.00753 -2.88941 D37 -2.89059 0.00000 0.00000 0.00340 0.00088 -2.88970 D38 -3.13832 -0.00013 0.00000 0.00676 0.00604 -3.13228 D39 -0.00632 0.00005 0.00000 0.00621 0.00370 -0.00262 D40 0.24310 0.00048 0.00000 0.01760 -0.00728 0.23581 D41 -0.00464 0.00035 0.00000 0.02096 -0.00212 -0.00676 D42 3.12736 0.00053 0.00000 0.02041 -0.00446 3.12289 D43 -0.29498 -0.00012 0.00000 0.00750 0.00435 -0.29064 D44 0.11412 0.00011 0.00000 -0.00972 -0.01044 0.10369 D45 -3.01856 -0.00005 0.00000 -0.00928 -0.00829 -3.02685 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.070061 0.001800 NO RMS Displacement 0.015417 0.001200 NO Predicted change in Energy= 3.252149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958195 1.209435 -0.300180 2 6 0 -1.010646 0.425690 -0.818156 3 6 0 -0.287157 -0.559344 -0.038934 4 6 0 0.577554 -1.426581 -0.566394 5 1 0 -2.257970 1.167573 0.751930 6 1 0 -2.491747 1.954743 -0.903244 7 1 0 -0.731753 0.501348 -1.883853 8 1 0 -0.496274 -0.563010 1.046013 9 1 0 0.818274 -1.459949 -1.636424 10 1 0 1.104723 -2.167857 0.048382 11 6 0 2.071804 1.667825 2.320622 12 1 0 2.135230 2.624577 2.857895 13 1 0 1.152448 1.563260 1.722749 14 6 0 3.028159 0.750155 2.385705 15 1 0 2.985082 -0.205811 1.849667 16 1 0 3.941637 0.894003 2.979197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334318 0.000000 3 C 2.447283 1.449454 0.000000 4 C 3.667352 2.452891 1.333431 0.000000 5 H 1.094784 2.138078 2.737118 4.062981 0.000000 6 H 1.097201 2.130470 3.453677 4.579021 1.847672 7 H 2.124515 1.104180 2.174042 2.677106 3.117779 8 H 2.662895 2.171919 1.104922 2.121018 2.486961 9 H 4.076756 2.751391 2.141271 1.097280 4.698020 10 H 4.572642 3.457190 2.128912 1.097882 4.788296 11 C 4.829038 4.571250 4.011544 4.488095 4.632276 12 H 5.360242 5.314602 4.939326 5.528472 5.085092 13 H 3.727403 3.525513 3.111501 3.809177 3.567914 14 C 5.682309 5.165457 4.311030 4.411183 5.548569 15 H 5.573217 4.845814 3.794647 3.622682 5.529991 16 H 6.757354 6.258141 5.394816 5.410489 6.593231 6 7 8 9 10 6 H 0.000000 7 H 2.484256 0.000000 8 H 3.757738 3.126087 0.000000 9 H 4.811852 2.512070 3.118975 0.000000 10 H 5.553019 3.772377 2.476689 1.849799 0.000000 11 C 5.594786 5.186348 3.632668 5.197357 4.561883 12 H 6.000314 5.933959 4.513142 6.214229 5.650021 13 H 4.508798 4.205407 2.774397 4.531612 4.089867 14 C 6.537399 5.694556 3.992594 5.093690 4.204459 15 H 6.499398 5.315459 3.590723 4.291940 3.260368 16 H 7.588607 6.756035 5.055210 6.049831 5.100269 11 12 13 14 15 11 C 0.000000 12 H 1.099118 0.000000 13 H 1.101635 1.838699 0.000000 14 C 1.327016 2.129259 2.149172 0.000000 15 H 2.136911 3.122478 2.550346 1.096842 0.000000 16 H 2.128098 2.504538 3.131476 1.098803 1.844025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235192 -1.485522 -0.114604 2 6 0 -1.946552 -0.264665 0.339928 3 6 0 -1.077983 0.656153 -0.366188 4 6 0 -0.873506 1.917156 0.016040 5 1 0 -1.835974 -1.882514 -1.053526 6 1 0 -2.889805 -2.172520 0.436182 7 1 0 -2.364526 0.098524 1.295232 8 1 0 -0.581996 0.254416 -1.268107 9 1 0 -1.342154 2.359559 0.904113 10 1 0 -0.216055 2.594595 -0.544479 11 6 0 2.562372 -0.969702 0.077539 12 1 0 3.099469 -1.924153 0.170329 13 1 0 1.467918 -1.087382 0.033705 14 6 0 3.189355 0.199295 0.041350 15 1 0 2.668938 1.161180 -0.042344 16 1 0 4.283220 0.282000 0.104505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0585512 1.2777224 1.0066859 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4476215103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000354 -0.000229 0.000229 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740510270483E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047053 0.001793071 -0.001987256 2 6 0.000039004 0.000865697 -0.000218769 3 6 -0.000390435 -0.000678685 0.001043939 4 6 0.001629203 -0.001662271 -0.000070903 5 1 -0.000543001 -0.000491054 0.002017113 6 1 -0.000401004 0.000005716 -0.000443915 7 1 -0.000337878 -0.000194429 -0.000001040 8 1 0.000056215 0.000015088 -0.000081173 9 1 -0.000329154 0.000346392 -0.000399497 10 1 0.000147868 0.000087325 0.000057248 11 6 -0.000279723 0.000948704 -0.000852884 12 1 0.000539764 -0.000271267 0.000583623 13 1 0.002435620 -0.002569389 0.000825900 14 6 -0.001299076 0.002347107 -0.000334194 15 1 -0.001033910 -0.000417819 -0.000531514 16 1 -0.000280547 -0.000124187 0.000393321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569389 RMS 0.000971965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002531995 RMS 0.000552171 Search for a saddle point. Step number 91 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00543 -0.00006 0.00038 0.00302 0.00905 Eigenvalues --- 0.01320 0.01456 0.01652 0.01798 0.01948 Eigenvalues --- 0.02184 0.02310 0.02588 0.03051 0.03237 Eigenvalues --- 0.03604 0.03820 0.04378 0.05137 0.05498 Eigenvalues --- 0.06045 0.06345 0.06668 0.07981 0.09255 Eigenvalues --- 0.10564 0.12097 0.12307 0.19038 0.25213 Eigenvalues --- 0.26509 0.30018 0.34933 0.35406 0.36388 Eigenvalues --- 0.36621 0.36733 0.36868 0.46088 0.71776 Eigenvalues --- 0.75389 0.83197 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D17 D6 1 0.38047 0.36900 0.34477 -0.23503 0.23045 D20 D5 A5 D26 A18 1 -0.22905 0.22643 -0.20722 0.18406 -0.18209 RFO step: Lambda0=6.350958020D-07 Lambda=-5.28723179D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.00414450 RMS(Int)= 0.62329730 Iteration 2 RMS(Cart)= 0.00256084 RMS(Int)= 0.61944585 Iteration 3 RMS(Cart)= 0.00224931 RMS(Int)= 0.61576769 Iteration 4 RMS(Cart)= 0.00199625 RMS(Int)= 0.61222504 Iteration 5 RMS(Cart)= 0.00178740 RMS(Int)= 0.60878669 Iteration 6 RMS(Cart)= 0.00161231 RMS(Int)= 0.60542663 Iteration 7 RMS(Cart)= 0.00146338 RMS(Int)= 0.60212236 Iteration 8 RMS(Cart)= 0.00133502 RMS(Int)= 0.59885338 Iteration 9 RMS(Cart)= 0.00122311 RMS(Int)= 0.59559934 Iteration 10 RMS(Cart)= 0.00112456 RMS(Int)= 0.59233774 Iteration 11 RMS(Cart)= 0.00103703 RMS(Int)= 0.58904007 Iteration 12 RMS(Cart)= 0.00095873 RMS(Int)= 0.58566418 Iteration 13 RMS(Cart)= 0.00088826 RMS(Int)= 0.58213567 Iteration 14 RMS(Cart)= 0.00082453 RMS(Int)= 0.57828863 Iteration 15 RMS(Cart)= 0.00076669 RMS(Int)= 0.57357239 Iteration 16 RMS(Cart)= 0.00071437 RMS(Int)= 0.56112795 Iteration 17 RMS(Cart)= 0.00066989 RMS(Int)= 0.08224194 New curvilinear step failed, DQL= 6.27D+00 SP=-2.59D-02. ITry= 1 IFail=1 DXMaxC= 7.61D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00398170 RMS(Int)= 0.62502834 Iteration 2 RMS(Cart)= 0.00233430 RMS(Int)= 0.62113507 Iteration 3 RMS(Cart)= 0.00204366 RMS(Int)= 0.61742384 Iteration 4 RMS(Cart)= 0.00180841 RMS(Int)= 0.61385619 Iteration 5 RMS(Cart)= 0.00161510 RMS(Int)= 0.61040004 Iteration 6 RMS(Cart)= 0.00145378 RMS(Int)= 0.60702870 Iteration 7 RMS(Cart)= 0.00131715 RMS(Int)= 0.60371938 Iteration 8 RMS(Cart)= 0.00119985 RMS(Int)= 0.60045177 Iteration 9 RMS(Cart)= 0.00109794 RMS(Int)= 0.59720645 Iteration 10 RMS(Cart)= 0.00100847 RMS(Int)= 0.59396295 Iteration 11 RMS(Cart)= 0.00092921 RMS(Int)= 0.59069688 Iteration 12 RMS(Cart)= 0.00085847 RMS(Int)= 0.58737472 Iteration 13 RMS(Cart)= 0.00079493 RMS(Int)= 0.58394234 Iteration 14 RMS(Cart)= 0.00073756 RMS(Int)= 0.58029330 Iteration 15 RMS(Cart)= 0.00068554 RMS(Int)= 0.57614840 Iteration 16 RMS(Cart)= 0.00063847 RMS(Int)= 0.57015265 Iteration 17 RMS(Cart)= 0.00059543 RMS(Int)= 0.06565084 Iteration 18 RMS(Cart)= 0.00074521 RMS(Int)= 0.57840648 Iteration 19 RMS(Cart)= 0.00055785 RMS(Int)= 0.57502285 Iteration 20 RMS(Cart)= 0.00051848 RMS(Int)= 0.57146214 Iteration 21 RMS(Cart)= 0.00048288 RMS(Int)= 0.56752608 Iteration 22 RMS(Cart)= 0.00045070 RMS(Int)= 0.56247655 Iteration 23 RMS(Cart)= 0.00042195 RMS(Int)= 0.52915177 Iteration 24 RMS(Cart)= 0.00041737 RMS(Int)= 0.11356615 New curvilinear step failed, DQL= 6.27D+00 SP=-3.05D-02. ITry= 2 IFail=1 DXMaxC= 7.83D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00331676 RMS(Int)= 0.62675594 Iteration 2 RMS(Cart)= 0.00203053 RMS(Int)= 0.62297001 Iteration 3 RMS(Cart)= 0.00178773 RMS(Int)= 0.61934394 Iteration 4 RMS(Cart)= 0.00158960 RMS(Int)= 0.61584330 Iteration 5 RMS(Cart)= 0.00142546 RMS(Int)= 0.61243932 Iteration 6 RMS(Cart)= 0.00128742 RMS(Int)= 0.60910771 Iteration 7 RMS(Cart)= 0.00116968 RMS(Int)= 0.60582733 Iteration 8 RMS(Cart)= 0.00106797 RMS(Int)= 0.60257868 Iteration 9 RMS(Cart)= 0.00097912 RMS(Int)= 0.59934230 Iteration 10 RMS(Cart)= 0.00090075 RMS(Int)= 0.59609644 Iteration 11 RMS(Cart)= 0.00083104 RMS(Int)= 0.59281342 Iteration 12 RMS(Cart)= 0.00076860 RMS(Int)= 0.58945222 Iteration 13 RMS(Cart)= 0.00071235 RMS(Int)= 0.58594058 Iteration 14 RMS(Cart)= 0.00066143 RMS(Int)= 0.58211860 Iteration 15 RMS(Cart)= 0.00061517 RMS(Int)= 0.57746591 Iteration 16 RMS(Cart)= 0.00057308 RMS(Int)= 0.56624334 Iteration 17 RMS(Cart)= 0.00053609 RMS(Int)= 0.07603074 New curvilinear step failed, DQL= 6.28D+00 SP=-2.12D-02. ITry= 3 IFail=1 DXMaxC= 6.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00290804 RMS(Int)= 0.62851066 Iteration 2 RMS(Cart)= 0.00176931 RMS(Int)= 0.62475220 Iteration 3 RMS(Cart)= 0.00155938 RMS(Int)= 0.62114790 Iteration 4 RMS(Cart)= 0.00138772 RMS(Int)= 0.61766476 Iteration 5 RMS(Cart)= 0.00124526 RMS(Int)= 0.61427503 Iteration 6 RMS(Cart)= 0.00112528 RMS(Int)= 0.61095519 Iteration 7 RMS(Cart)= 0.00102282 RMS(Int)= 0.60768465 Iteration 8 RMS(Cart)= 0.00093421 RMS(Int)= 0.60444437 Iteration 9 RMS(Cart)= 0.00085674 RMS(Int)= 0.60121521 Iteration 10 RMS(Cart)= 0.00078836 RMS(Int)= 0.59797578 Iteration 11 RMS(Cart)= 0.00072749 RMS(Int)= 0.59469872 Iteration 12 RMS(Cart)= 0.00067295 RMS(Int)= 0.59134349 Iteration 13 RMS(Cart)= 0.00062379 RMS(Int)= 0.58783866 Iteration 14 RMS(Cart)= 0.00057927 RMS(Int)= 0.58402675 Iteration 15 RMS(Cart)= 0.00053881 RMS(Int)= 0.57939930 Iteration 16 RMS(Cart)= 0.00050198 RMS(Int)= 0.56859958 Iteration 17 RMS(Cart)= 0.00047126 RMS(Int)= 0.07318005 New curvilinear step failed, DQL= 6.28D+00 SP=-1.89D-02. ITry= 4 IFail=1 DXMaxC= 5.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00248870 RMS(Int)= 0.63028391 Iteration 2 RMS(Cart)= 0.00151011 RMS(Int)= 0.62655295 Iteration 3 RMS(Cart)= 0.00133263 RMS(Int)= 0.62297013 Iteration 4 RMS(Cart)= 0.00118708 RMS(Int)= 0.61950400 Iteration 5 RMS(Cart)= 0.00106604 RMS(Int)= 0.61612791 Iteration 6 RMS(Cart)= 0.00096392 RMS(Int)= 0.61281911 Iteration 7 RMS(Cart)= 0.00087657 RMS(Int)= 0.60955759 Iteration 8 RMS(Cart)= 0.00080096 RMS(Int)= 0.60632471 Iteration 9 RMS(Cart)= 0.00073477 RMS(Int)= 0.60310167 Iteration 10 RMS(Cart)= 0.00067630 RMS(Int)= 0.59986729 Iteration 11 RMS(Cart)= 0.00062422 RMS(Int)= 0.59659440 Iteration 12 RMS(Cart)= 0.00057753 RMS(Int)= 0.59324255 Iteration 13 RMS(Cart)= 0.00053542 RMS(Int)= 0.58974036 Iteration 14 RMS(Cart)= 0.00049727 RMS(Int)= 0.58593017 Iteration 15 RMS(Cart)= 0.00046259 RMS(Int)= 0.58130233 Iteration 16 RMS(Cart)= 0.00043102 RMS(Int)= 0.57046051 Iteration 17 RMS(Cart)= 0.00041289 RMS(Int)= 0.07093918 Iteration 18 RMS(Cart)= 0.00050270 RMS(Int)= 0.57133621 Iteration 19 RMS(Cart)= 0.00037683 RMS(Int)= 0.56777418 Iteration 20 RMS(Cart)= 0.00035112 RMS(Int)= 0.56383802 Iteration 21 RMS(Cart)= 0.00032782 RMS(Int)= 0.55880304 Iteration 22 RMS(Cart)= 0.00030707 RMS(Int)= 0.52958791 Iteration 23 RMS(Cart)= 0.00030085 RMS(Int)= 0.11220777 New curvilinear step failed, DQL= 6.27D+00 SP=-2.20D-02. ITry= 5 IFail=1 DXMaxC= 5.10D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00207369 RMS(Int)= 0.63207372 Iteration 2 RMS(Cart)= 0.00125574 RMS(Int)= 0.62835967 Iteration 3 RMS(Cart)= 0.00110868 RMS(Int)= 0.62479071 Iteration 4 RMS(Cart)= 0.00098801 RMS(Int)= 0.62133602 Iteration 5 RMS(Cart)= 0.00088758 RMS(Int)= 0.61796947 Iteration 6 RMS(Cart)= 0.00080280 RMS(Int)= 0.61466870 Iteration 7 RMS(Cart)= 0.00073024 RMS(Int)= 0.61141399 Iteration 8 RMS(Cart)= 0.00066739 RMS(Int)= 0.60818696 Iteration 9 RMS(Cart)= 0.00061236 RMS(Int)= 0.60496901 Iteration 10 RMS(Cart)= 0.00056372 RMS(Int)= 0.60173915 Iteration 11 RMS(Cart)= 0.00052039 RMS(Int)= 0.59847041 Iteration 12 RMS(Cart)= 0.00048152 RMS(Int)= 0.59512263 Iteration 13 RMS(Cart)= 0.00044645 RMS(Int)= 0.59162494 Iteration 14 RMS(Cart)= 0.00041467 RMS(Int)= 0.58782109 Iteration 15 RMS(Cart)= 0.00038578 RMS(Int)= 0.58320833 Iteration 16 RMS(Cart)= 0.00035948 RMS(Int)= 0.57260377 Iteration 17 RMS(Cart)= 0.00033624 RMS(Int)= 0.06841491 Iteration 18 RMS(Cart)= 0.00042122 RMS(Int)= 0.57353133 Iteration 19 RMS(Cart)= 0.00031477 RMS(Int)= 0.56998045 Iteration 20 RMS(Cart)= 0.00029331 RMS(Int)= 0.56606872 Iteration 21 RMS(Cart)= 0.00027386 RMS(Int)= 0.56112149 Iteration 22 RMS(Cart)= 0.00025645 RMS(Int)= 0.53998615 Iteration 23 RMS(Cart)= 0.00024696 RMS(Int)= 0.10149448 New curvilinear step failed, DQL= 6.28D+00 SP=-1.78D-02. ITry= 6 IFail=1 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00165842 RMS(Int)= 0.63388073 Iteration 2 RMS(Cart)= 0.00100287 RMS(Int)= 0.63018059 Iteration 3 RMS(Cart)= 0.00088579 RMS(Int)= 0.62662301 Iteration 4 RMS(Cart)= 0.00078967 RMS(Int)= 0.62317769 Iteration 5 RMS(Cart)= 0.00070963 RMS(Int)= 0.61981891 Iteration 6 RMS(Cart)= 0.00064201 RMS(Int)= 0.61652462 Iteration 7 RMS(Cart)= 0.00058413 RMS(Int)= 0.61327536 Iteration 8 RMS(Cart)= 0.00053396 RMS(Int)= 0.61005296 Iteration 9 RMS(Cart)= 0.00049001 RMS(Int)= 0.60683899 Iteration 10 RMS(Cart)= 0.00045115 RMS(Int)= 0.60361264 Iteration 11 RMS(Cart)= 0.00041652 RMS(Int)= 0.60034711 Iteration 12 RMS(Cart)= 0.00038545 RMS(Int)= 0.59700248 Iteration 13 RMS(Cart)= 0.00035740 RMS(Int)= 0.59350832 Iteration 14 RMS(Cart)= 0.00033198 RMS(Int)= 0.58970956 Iteration 15 RMS(Cart)= 0.00030886 RMS(Int)= 0.58510945 Iteration 16 RMS(Cart)= 0.00028783 RMS(Int)= 0.57470183 Iteration 17 RMS(Cart)= 0.00026927 RMS(Int)= 0.06598414 Iteration 18 RMS(Cart)= 0.00033815 RMS(Int)= 0.57567954 Iteration 19 RMS(Cart)= 0.00025195 RMS(Int)= 0.57213433 Iteration 20 RMS(Cart)= 0.00023487 RMS(Int)= 0.56824008 Iteration 21 RMS(Cart)= 0.00021924 RMS(Int)= 0.56335455 Iteration 22 RMS(Cart)= 0.00020529 RMS(Int)= 0.54565568 Iteration 23 RMS(Cart)= 0.00019652 RMS(Int)= 0.09553359 New curvilinear step failed, DQL= 6.28D+00 SP=-1.40D-02. ITry= 7 IFail=1 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00124209 RMS(Int)= 0.63570464 Iteration 2 RMS(Cart)= 0.00074786 RMS(Int)= 0.63203068 Iteration 3 RMS(Cart)= 0.00066318 RMS(Int)= 0.62848612 Iteration 4 RMS(Cart)= 0.00059173 RMS(Int)= 0.62505043 Iteration 5 RMS(Cart)= 0.00053211 RMS(Int)= 0.62169880 Iteration 6 RMS(Cart)= 0.00048165 RMS(Int)= 0.61840991 Iteration 7 RMS(Cart)= 0.00043838 RMS(Int)= 0.61516482 Iteration 8 RMS(Cart)= 0.00040084 RMS(Int)= 0.61194576 Iteration 9 RMS(Cart)= 0.00036788 RMS(Int)= 0.60873467 Iteration 10 RMS(Cart)= 0.00033874 RMS(Int)= 0.60551060 Iteration 11 RMS(Cart)= 0.00031278 RMS(Int)= 0.60224680 Iteration 12 RMS(Cart)= 0.00028947 RMS(Int)= 0.59890336 Iteration 13 RMS(Cart)= 0.00026844 RMS(Int)= 0.59540974 Iteration 14 RMS(Cart)= 0.00024937 RMS(Int)= 0.59161050 Iteration 15 RMS(Cart)= 0.00023203 RMS(Int)= 0.58700643 Iteration 16 RMS(Cart)= 0.00021622 RMS(Int)= 0.57652237 Iteration 17 RMS(Cart)= 0.00020219 RMS(Int)= 0.06394499 Iteration 18 RMS(Cart)= 0.00025519 RMS(Int)= 0.57748433 Iteration 19 RMS(Cart)= 0.00018935 RMS(Int)= 0.57394671 Iteration 20 RMS(Cart)= 0.00017643 RMS(Int)= 0.57006296 Iteration 21 RMS(Cart)= 0.00016472 RMS(Int)= 0.56521233 Iteration 22 RMS(Cart)= 0.00015456 RMS(Int)= 0.54899232 Iteration 23 RMS(Cart)= 0.00014728 RMS(Int)= 0.09197157 Iteration 24 RMS(Cart)= 0.00023420 RMS(Int)= 0.54918056 Iteration 25 RMS(Cart)= 0.00014066 RMS(Int)= 0.54494222 Iteration 26 RMS(Cart)= 0.00013236 RMS(Int)= 0.53852779 Iteration 27 RMS(Cart)= 0.00012559 RMS(Int)= 0.09702749 New curvilinear step failed, DQL= 6.28D+00 SP=-1.05D-02. ITry= 8 IFail=1 DXMaxC= 2.68D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00082858 RMS(Int)= 0.63754434 Iteration 2 RMS(Cart)= 0.00049551 RMS(Int)= 0.63389453 Iteration 3 RMS(Cart)= 0.00044140 RMS(Int)= 0.63035988 Iteration 4 RMS(Cart)= 0.00039408 RMS(Int)= 0.62693182 Iteration 5 RMS(Cart)= 0.00035453 RMS(Int)= 0.62358612 Iteration 6 RMS(Cart)= 0.00032102 RMS(Int)= 0.62030184 Iteration 7 RMS(Cart)= 0.00029226 RMS(Int)= 0.61706028 Iteration 8 RMS(Cart)= 0.00026729 RMS(Int)= 0.61384384 Iteration 9 RMS(Cart)= 0.00024538 RMS(Int)= 0.61063448 Iteration 10 RMS(Cart)= 0.00022598 RMS(Int)= 0.60741167 Iteration 11 RMS(Cart)= 0.00020867 RMS(Int)= 0.60414875 Iteration 12 RMS(Cart)= 0.00019311 RMS(Int)= 0.60080580 Iteration 13 RMS(Cart)= 0.00017903 RMS(Int)= 0.59731196 Iteration 14 RMS(Cart)= 0.00016623 RMS(Int)= 0.59351173 Iteration 15 RMS(Cart)= 0.00015473 RMS(Int)= 0.58891039 Iteration 16 RMS(Cart)= 0.00014458 RMS(Int)= 0.57848580 Iteration 17 RMS(Cart)= 0.00013543 RMS(Int)= 0.06179439 Iteration 18 RMS(Cart)= 0.00017046 RMS(Int)= 0.57946235 Iteration 19 RMS(Cart)= 0.00012633 RMS(Int)= 0.57593477 Iteration 20 RMS(Cart)= 0.00011779 RMS(Int)= 0.57207334 Iteration 21 RMS(Cart)= 0.00011091 RMS(Int)= 0.56728489 Iteration 22 RMS(Cart)= 0.00010295 RMS(Int)= 0.55342904 Iteration 23 RMS(Cart)= 0.00000142 RMS(Int)= 0.55009751 Iteration 24 RMS(Cart)= 0.00025873 RMS(Int)= 0.54434893 Iteration 25 RMS(Cart)= 0.00013595 RMS(Int)= 0.54062710 Iteration 26 RMS(Cart)= 0.00027688 RMS(Int)= 0.53743423 Iteration 27 RMS(Cart)= 0.00020850 RMS(Int)= 0.53350766 Iteration 28 RMS(Cart)= 0.00170523 RMS(Int)= 0.50500027 Iteration 29 RMS(Cart)= 0.00005548 RMS(Int)= 0.50080808 Iteration 30 RMS(Cart)= 0.00020112 RMS(Int)= 0.49622061 Iteration 31 RMS(Cart)= 0.00001882 RMS(Int)= 0.49052174 Iteration 32 RMS(Cart)= 0.00033694 RMS(Int)= 0.48616737 Iteration 33 RMS(Cart)= 0.00035863 RMS(Int)= 0.45798821 New curvilinear step failed, DQL= 5.19D+00 SP=-9.99D-01. ITry= 9 IFail=1 DXMaxC= 2.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00041415 RMS(Int)= 0.63940065 Iteration 2 RMS(Cart)= 0.00024182 RMS(Int)= 0.63582745 Iteration 3 RMS(Cart)= 0.00021546 RMS(Int)= 0.63236893 Iteration 4 RMS(Cart)= 0.00019315 RMS(Int)= 0.62900064 Iteration 5 RMS(Cart)= 0.00017478 RMS(Int)= 0.62569693 Iteration 6 RMS(Cart)= 0.00015897 RMS(Int)= 0.62244067 Iteration 7 RMS(Cart)= 0.00014514 RMS(Int)= 0.61921609 Iteration 8 RMS(Cart)= 0.00013359 RMS(Int)= 0.61600592 Iteration 9 RMS(Cart)= 0.00012292 RMS(Int)= 0.61279443 Iteration 10 RMS(Cart)= 0.00011341 RMS(Int)= 0.60956067 Iteration 11 RMS(Cart)= 0.00010491 RMS(Int)= 0.60627603 Iteration 12 RMS(Cart)= 0.00009727 RMS(Int)= 0.60289553 Iteration 13 RMS(Cart)= 0.00009029 RMS(Int)= 0.59933214 Iteration 14 RMS(Cart)= 0.00008384 RMS(Int)= 0.59537575 Iteration 15 RMS(Cart)= 0.00004346 RMS(Int)= 0.58764773 Iteration 16 RMS(Cart)= 0.00007168 RMS(Int)= 0.58405637 Iteration 17 RMS(Cart)= 0.00009100 RMS(Int)= 0.58042242 Iteration 18 RMS(Cart)= 0.00008845 RMS(Int)= 0.57678841 Iteration 19 RMS(Cart)= 0.00008922 RMS(Int)= 0.57316397 Iteration 20 RMS(Cart)= 0.00008722 RMS(Int)= 0.56956528 Iteration 21 RMS(Cart)= 0.00065554 RMS(Int)= 0.56133687 Iteration 22 RMS(Cart)= 0.00050902 RMS(Int)= 0.54423957 Iteration 23 RMS(Cart)= 0.00008534 RMS(Int)= 0.54146227 Iteration 24 RMS(Cart)= 0.00039383 RMS(Int)= 0.53666157 New curvilinear step failed, DQL= 5.73D-01 SP=-9.70D-01. ITry=10 IFail=1 DXMaxC= 1.18D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00893024 RMS(Int)= 0.63502101 XScale= 0.06150101 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00178605 RMS(Int)= 0.63558987 XScale= 0.06146790 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00035721 RMS(Int)= 0.63570854 XScale= 0.06146080 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00007144 RMS(Int)= 0.63573245 XScale= 0.06145936 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.63573711 XScale= 0.06145909 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.03940015 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.62334942 XScale= 0.06145918 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.62334942 XScale= 0.06145918 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.62334159 XScale= 0.06145994 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.03937812 XScale=590.14385381 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.62328831 XScale= 0.06146506 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.62328831 XScale= 0.06146506 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.03935492 XScale=341.74562499 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52149 0.00065 0.00000 0.00557 0.00000 2.52150 R2 2.06884 0.00185 0.00000 -0.00498 0.00000 2.06884 R3 2.07341 0.00044 0.00000 0.00025 0.00000 2.07341 R4 7.04377 0.00066 0.00000 0.11370 0.00001 7.04378 R5 2.73907 0.00156 0.00000 0.00686 0.00000 2.73907 R6 2.08660 -0.00010 0.00000 -0.00031 0.00000 2.08660 R7 2.51982 0.00139 0.00000 0.00246 0.00000 2.51982 R8 2.08800 -0.00009 0.00000 0.00011 0.00000 2.08800 R9 2.07356 0.00005 0.00000 -0.00334 0.00000 2.07356 R10 2.07470 0.00004 0.00000 0.00026 0.00000 2.07470 R11 6.84588 -0.00060 0.00000 0.10041 0.00001 6.84588 R12 8.75373 -0.00075 0.00000 0.06877 0.00000 8.75374 R13 6.74238 0.00070 0.00000 0.09827 0.00001 6.74239 R14 9.62568 0.00038 0.00000 0.10710 0.00001 9.62569 R15 2.07703 0.00008 0.00000 -0.00133 0.00000 2.07703 R16 2.08179 -0.00090 0.00000 -0.00099 0.00000 2.08179 R17 2.50770 -0.00253 0.00000 -0.00595 0.00000 2.50770 R18 2.07273 0.00042 0.00000 0.00307 0.00000 2.07273 R19 2.07644 -0.00004 0.00000 -0.00013 0.00000 2.07644 A1 2.14725 -0.00031 0.00000 0.00528 0.00000 2.14725 A2 2.13052 0.00015 0.00000 -0.00523 0.00000 2.13052 A3 1.23852 -0.00035 0.00000 -0.04255 0.00000 1.23852 A4 2.00538 0.00017 0.00000 -0.00017 0.00000 2.00538 A5 2.26483 0.00040 0.00000 0.05287 0.00000 2.26483 A6 2.14712 0.00045 0.00000 -0.00208 0.00000 2.14712 A7 2.11039 -0.00032 0.00000 0.00054 0.00000 2.11039 A8 2.02567 -0.00013 0.00000 0.00154 0.00000 2.02567 A9 2.15679 0.00044 0.00000 -0.00266 0.00000 2.15679 A10 2.02157 -0.00020 0.00000 0.00174 0.00000 2.02157 A11 2.10481 -0.00023 0.00000 0.00090 0.00000 2.10481 A12 2.15051 0.00020 0.00000 0.00020 0.00000 2.15051 A13 2.12823 -0.00018 0.00000 0.00291 0.00000 2.12823 A14 1.51876 -0.00055 0.00000 0.01316 0.00000 1.51876 A15 2.00445 -0.00002 0.00000 -0.00312 0.00000 2.00445 A16 2.11159 0.00011 0.00000 0.02401 0.00000 2.11159 A17 1.08712 0.00016 0.00000 -0.03680 0.00000 1.08712 A18 1.63622 -0.00002 0.00000 0.02381 0.00000 1.63622 A19 0.81202 -0.00007 0.00000 -0.02611 0.00000 0.81201 A20 1.88965 -0.00012 0.00000 -0.06276 0.00000 1.88965 A21 2.23388 0.00032 0.00000 0.04650 0.00000 2.23388 A22 1.97803 0.00140 0.00000 0.03869 0.00000 1.97804 A23 2.13696 -0.00029 0.00000 0.01466 0.00000 2.13696 A24 2.16810 -0.00111 0.00000 -0.05342 0.00000 2.16809 A25 3.14158 0.00186 0.00000 0.12745 0.00001 3.14159 A26 1.51943 0.00047 0.00000 -0.04522 0.00000 1.51943 A27 0.67437 -0.00031 0.00000 0.01824 0.00000 0.67437 A28 2.57545 -0.00006 0.00000 0.03911 0.00000 2.57545 A29 2.15369 0.00015 0.00000 -0.01955 0.00000 2.15368 A30 2.13541 -0.00036 0.00000 0.01305 0.00000 2.13541 A31 1.99403 0.00021 0.00000 0.00652 0.00000 1.99403 A32 2.27278 0.00037 0.00000 -0.03014 0.00000 2.27278 D1 0.00188 -0.00012 0.00000 0.01410 0.00000 0.00188 D2 -3.13552 -0.00013 0.00000 0.01389 0.00000 -3.13552 D3 3.13456 0.00013 0.00000 -0.00314 0.00000 3.13456 D4 -0.00284 0.00012 0.00000 -0.00335 0.00000 -0.00284 D5 0.94222 -0.00016 0.00000 -0.04314 0.00000 0.94222 D6 -2.19519 -0.00018 0.00000 -0.04335 0.00000 -2.19519 D7 0.92350 0.00017 0.00000 -0.04666 0.00000 0.92349 D8 -2.20977 -0.00007 0.00000 -0.03053 0.00000 -2.20977 D9 -0.24269 0.00014 0.00000 0.08152 0.00056 -0.24213 D10 -2.27306 0.00020 0.00000 0.11915 0.00057 -2.27249 D11 3.03634 0.00041 0.00000 -0.01521 0.00000 3.03634 D12 -0.09873 0.00005 0.00000 -0.01074 0.00000 -0.09873 D13 -0.10925 0.00042 0.00000 -0.01500 0.00000 -0.10925 D14 3.03887 0.00007 0.00000 -0.01054 0.00000 3.03887 D15 0.00844 -0.00012 0.00000 0.00365 0.00000 0.00844 D16 -3.13207 -0.00048 0.00000 0.00598 0.00000 -3.13207 D17 2.20053 -0.00033 0.00000 0.04414 0.00000 2.20053 D18 -3.13997 0.00025 0.00000 -0.00102 0.00000 -3.13997 D19 0.00271 -0.00011 0.00000 0.00131 0.00000 0.00271 D20 -0.94788 0.00004 0.00000 0.03947 0.00000 -0.94788 D21 1.67590 -0.00054 0.00000 0.03443 0.00000 1.67591 D22 -1.46670 -0.00020 0.00000 0.03225 0.00000 -1.46670 D23 -0.22133 0.00001 0.00000 -0.00657 0.00000 -0.22133 D24 -0.40412 0.00002 0.00000 0.02541 0.00000 -0.40412 D25 1.82092 -0.00009 0.00000 0.04458 0.00000 1.82092 D26 -2.65097 -0.00008 0.00000 0.01327 0.00000 -2.65097 D27 2.00682 0.00014 0.00000 0.02127 0.00000 2.00682 D28 -1.36071 -0.00032 0.00000 0.01266 0.00000 -1.36071 D29 -1.33879 -0.00017 0.00000 0.02294 0.00000 -1.33879 D30 1.47583 -0.00024 0.00000 0.05423 0.00000 1.47584 D31 2.21054 -0.00037 0.00000 0.00770 0.00000 2.21054 D32 2.95511 0.00010 0.00000 -0.08736 -0.00056 2.95454 D33 -0.17171 0.00025 0.00000 -0.08202 -0.00056 -0.17227 D34 0.50669 0.00031 0.00000 0.00241 0.00000 0.50669 D35 0.26411 0.00033 0.00000 0.02278 0.00000 0.26411 D36 -2.88941 0.00047 0.00000 0.02545 0.00000 -2.88941 D37 -2.88970 -0.00017 0.00000 -0.01516 0.00000 -2.88970 D38 -3.13228 -0.00015 0.00000 0.00521 0.00000 -3.13228 D39 -0.00262 -0.00001 0.00000 0.00788 0.00000 -0.00262 D40 0.23581 -0.00032 0.00000 -0.02085 0.00000 0.23581 D41 -0.00676 -0.00030 0.00000 -0.00048 0.00000 -0.00676 D42 3.12289 -0.00016 0.00000 0.00218 0.00000 3.12289 D43 -0.29064 -0.00010 0.00000 0.01835 0.00000 -0.29064 D44 0.10369 0.00004 0.00000 -0.02636 0.00000 0.10369 D45 -3.02685 -0.00008 0.00000 -0.02889 0.00000 -3.02685 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.687882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958197 1.209435 -0.300181 2 6 0 -1.010648 0.425691 -0.818157 3 6 0 -0.287157 -0.559342 -0.038934 4 6 0 0.577554 -1.426580 -0.566394 5 1 0 -2.257971 1.167575 0.751929 6 1 0 -2.491751 1.954742 -0.903246 7 1 0 -0.731757 0.501347 -1.883854 8 1 0 -0.496273 -0.563006 1.046013 9 1 0 0.818272 -1.459949 -1.636424 10 1 0 1.104724 -2.167854 0.048383 11 6 0 2.071805 1.667823 2.320622 12 1 0 2.135228 2.624576 2.857895 13 1 0 1.152452 1.563252 1.722746 14 6 0 3.028162 0.750154 2.385707 15 1 0 2.985086 -0.205811 1.849669 16 1 0 3.941639 0.894004 2.979201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334318 0.000000 3 C 2.447284 1.449454 0.000000 4 C 3.667353 2.452891 1.333431 0.000000 5 H 1.094784 2.138078 2.737118 4.062981 0.000000 6 H 1.097201 2.130470 3.453677 4.579021 1.847672 7 H 2.124515 1.104180 2.174042 2.677106 3.117779 8 H 2.662895 2.171920 1.104922 2.121018 2.486962 9 H 4.076756 2.751391 2.141271 1.097280 4.698020 10 H 4.572643 3.457190 2.128912 1.097882 4.788296 11 C 4.829042 4.571252 4.011542 4.488093 4.632279 12 H 5.360242 5.314602 4.939322 5.528468 5.085090 13 H 3.727407 3.525513 3.111495 3.809169 3.567917 14 C 5.682316 5.165463 4.311033 4.411185 5.548574 15 H 5.573224 4.845821 3.794652 3.622685 5.529997 16 H 6.757360 6.258147 5.394819 5.410492 6.593235 6 7 8 9 10 6 H 0.000000 7 H 2.484256 0.000000 8 H 3.757739 3.126087 0.000000 9 H 4.811852 2.512070 3.118975 0.000000 10 H 5.553019 3.772377 2.476689 1.849799 0.000000 11 C 5.594792 5.186352 3.632664 5.197357 4.561878 12 H 6.000316 5.933960 4.513135 6.214227 5.650016 13 H 4.508804 4.205407 2.774389 4.531606 4.089856 14 C 6.537406 5.694563 3.992594 5.093693 4.204459 15 H 6.499406 5.315467 3.590726 4.291945 3.260369 16 H 7.588615 6.756043 5.055211 6.049836 5.100270 11 12 13 14 15 11 C 0.000000 12 H 1.099118 0.000000 13 H 1.101635 1.838700 0.000000 14 C 1.327015 2.129260 2.149170 0.000000 15 H 2.136910 3.122478 2.550341 1.096842 0.000000 16 H 2.128098 2.504539 3.131475 1.098803 1.844025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235196 -1.485520 -0.114604 2 6 0 -1.946555 -0.264663 0.339928 3 6 0 -1.077982 0.656152 -0.366187 4 6 0 -0.873504 1.917156 0.016039 5 1 0 -1.835977 -1.882515 -1.053524 6 1 0 -2.889812 -2.172516 0.436181 7 1 0 -2.364529 0.098528 1.295231 8 1 0 -0.581994 0.254413 -1.268105 9 1 0 -1.342153 2.359560 0.904111 10 1 0 -0.216050 2.594593 -0.544478 11 6 0 2.562372 -0.969702 0.077539 12 1 0 3.099465 -1.924155 0.170330 13 1 0 1.467917 -1.087374 0.033706 14 6 0 3.189359 0.199292 0.041350 15 1 0 2.668944 1.161179 -0.042343 16 1 0 4.283224 0.281995 0.104504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0585570 1.2777204 1.0066849 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4476118018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740510001923E-01 A.U. after 5 cycles NFock= 4 Conv=0.51D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047345 0.001792977 -0.001987483 2 6 0.000038911 0.000865695 -0.000218502 3 6 -0.000390466 -0.000678624 0.001043771 4 6 0.001629106 -0.001662192 -0.000070791 5 1 -0.000543033 -0.000491102 0.002017205 6 1 -0.000401028 0.000005700 -0.000443918 7 1 -0.000337889 -0.000194446 -0.000001023 8 1 0.000056216 0.000015100 -0.000081196 9 1 -0.000329143 0.000346401 -0.000399579 10 1 0.000147857 0.000087345 0.000057267 11 6 -0.000279870 0.000948715 -0.000853009 12 1 0.000539686 -0.000271309 0.000583576 13 1 0.002435444 -0.002569099 0.000825966 14 6 -0.001298753 0.002346839 -0.000334124 15 1 -0.001033819 -0.000417817 -0.000531458 16 1 -0.000280564 -0.000124184 0.000393297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569099 RMS 0.000971917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529240 RMS 0.000550728 Search for a saddle point. Step number 92 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00544 -0.00006 0.00038 0.00299 0.00907 Eigenvalues --- 0.01322 0.01456 0.01652 0.01798 0.01947 Eigenvalues --- 0.02184 0.02311 0.02588 0.03051 0.03236 Eigenvalues --- 0.03604 0.03823 0.04375 0.05137 0.05497 Eigenvalues --- 0.06045 0.06344 0.06668 0.07981 0.09255 Eigenvalues --- 0.10565 0.12097 0.12307 0.19039 0.25213 Eigenvalues --- 0.26509 0.30020 0.34933 0.35406 0.36388 Eigenvalues --- 0.36621 0.36733 0.36868 0.46088 0.71780 Eigenvalues --- 0.75387 0.83197 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D17 D6 1 0.37943 0.36823 0.34402 -0.23559 0.23079 D20 D5 A5 D26 A18 1 -0.22937 0.22671 -0.20767 0.18414 -0.18203 RFO step: Lambda0=7.044262586D-07 Lambda=-5.17339145D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.00180681 RMS(Int)= 0.03298530 SLEqS3 Cycle: 56 Max:0.934707E-01 RMS: 21357.8 Conv:0.777978E-01 New curvilinear step failed, DQL= 6.27D+00 SP=-9.66D-03. ITry= 1 IFail=1 DXMaxC= 7.66D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00162613 RMS(Int)= 0.02968645 SLEqS3 Cycle: 66 Max:0.976871E-01 RMS: 19367.8 Conv:0.710001E-01 New curvilinear step failed, DQL= 6.27D+00 SP=-1.64D-02. ITry= 2 IFail=1 DXMaxC= 6.89D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00144545 RMS(Int)= 0.02638769 SLEqS3 Cycle: 55 Max:0.816227E-01 RMS: 16458.4 Conv:0.607141E-01 New curvilinear step failed, DQL= 6.27D+00 SP=-1.73D-02. ITry= 3 IFail=1 DXMaxC= 6.12D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00126477 RMS(Int)= 0.02308901 SLEqS3 Cycle: 56 Max:0.648305E-01 RMS: 14151.4 Conv:0.525270E-01 New curvilinear step failed, DQL= 6.27D+00 SP=-2.21D-02. ITry= 4 IFail=1 DXMaxC= 5.36D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00108409 RMS(Int)= 0.01979042 SLEqS3 Cycle: 57 Max:0.588681E-01 RMS: 11930.2 Conv:0.445517E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-2.64D-02. ITry= 5 IFail=1 DXMaxC= 4.59D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00090341 RMS(Int)= 0.01649189 SLEqS3 Cycle: 57 Max:0.461903E-01 RMS: 10052.0 Conv:0.377622E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-3.10D-02. ITry= 6 IFail=1 DXMaxC= 3.83D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00072273 RMS(Int)= 0.01319342 SLEqS3 Cycle: 57 Max:0.383067E-01 RMS: 7716.03 Conv:0.291572E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-3.40D-02. ITry= 7 IFail=1 DXMaxC= 3.06D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00054204 RMS(Int)= 0.00989501 SLEqS3 Cycle: 55 Max:0.351304E-01 RMS: 6025.93 Conv:0.229022E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-3.82D-02. ITry= 8 IFail=1 DXMaxC= 2.30D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00036136 RMS(Int)= 0.00659664 SLEqS3 Cycle: 55 Max:0.202243E-01 RMS: 3860.08 Conv:0.147539E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-4.28D-02. ITry= 9 IFail=1 DXMaxC= 1.53D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00018068 RMS(Int)= 0.00329830 SLEqS3 Cycle: 56 Max:0.110930E-01 RMS: 1857.98 Conv:0.714105E-02 New curvilinear step failed, DQL= 6.28D+00 SP=-4.68D-02. ITry=10 IFail=1 DXMaxC= 7.66D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00884887 RMS(Int)= 0.63488684 XScale= 0.06157832 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00176977 RMS(Int)= 0.63544776 XScale= 0.06154588 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00035395 RMS(Int)= 0.63556482 XScale= 0.06153892 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00007079 RMS(Int)= 0.63558842 XScale= 0.06153751 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.63559315 XScale= 0.06153723 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.63559410 XScale= 0.06153717 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.63559429 XScale= 0.06153716 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.62315991 XScale= 0.06153716 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.03946220 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52150 0.00065 0.00000 0.00552 0.00000 2.52150 R2 2.06884 0.00185 0.00000 -0.00488 0.00000 2.06884 R3 2.07341 0.00044 0.00000 0.00023 0.00000 2.07341 R4 7.04378 0.00067 0.00000 0.11400 0.00000 7.04378 R5 2.73907 0.00156 0.00000 0.00671 0.00000 2.73907 R6 2.08660 -0.00010 0.00000 -0.00031 0.00000 2.08660 R7 2.51982 0.00139 0.00000 0.00230 0.00000 2.51982 R8 2.08800 -0.00009 0.00000 0.00011 0.00000 2.08800 R9 2.07356 0.00005 0.00000 -0.00335 0.00000 2.07356 R10 2.07470 0.00004 0.00000 0.00026 0.00000 2.07470 R11 6.84588 -0.00060 0.00000 0.10107 0.00000 6.84588 R12 8.75374 -0.00074 0.00000 0.06972 0.00000 8.75374 R13 6.74239 0.00070 0.00000 0.09863 0.00000 6.74239 R14 9.62569 0.00038 0.00000 0.10770 0.00000 9.62569 R15 2.07703 0.00008 0.00000 -0.00131 0.00000 2.07703 R16 2.08179 -0.00090 0.00000 -0.00091 0.00000 2.08179 R17 2.50770 -0.00253 0.00000 -0.00580 0.00000 2.50770 R18 2.07273 0.00042 0.00000 0.00305 0.00000 2.07273 R19 2.07644 -0.00004 0.00000 -0.00013 0.00000 2.07644 A1 2.14725 -0.00031 0.00000 0.00510 0.00000 2.14725 A2 2.13052 0.00014 0.00000 -0.00505 0.00000 2.13052 A3 1.23852 -0.00034 0.00000 -0.04202 0.00000 1.23852 A4 2.00538 0.00017 0.00000 -0.00017 0.00000 2.00538 A5 2.26483 0.00040 0.00000 0.05212 0.00000 2.26483 A6 2.14712 0.00045 0.00000 -0.00188 0.00000 2.14712 A7 2.11039 -0.00032 0.00000 0.00046 0.00000 2.11039 A8 2.02567 -0.00013 0.00000 0.00142 0.00000 2.02567 A9 2.15679 0.00044 0.00000 -0.00249 0.00000 2.15679 A10 2.02157 -0.00020 0.00000 0.00165 0.00000 2.02157 A11 2.10481 -0.00023 0.00000 0.00081 0.00000 2.10481 A12 2.15051 0.00020 0.00000 0.00032 0.00000 2.15051 A13 2.12823 -0.00018 0.00000 0.00279 0.00000 2.12823 A14 1.51876 -0.00056 0.00000 0.01292 0.00000 1.51876 A15 2.00445 -0.00002 0.00000 -0.00311 0.00000 2.00445 A16 2.11159 0.00011 0.00000 0.02395 0.00000 2.11159 A17 1.08712 0.00016 0.00000 -0.03659 0.00000 1.08712 A18 1.63622 -0.00003 0.00000 0.02353 0.00000 1.63622 A19 0.81201 -0.00007 0.00000 -0.02602 0.00000 0.81201 A20 1.88965 -0.00011 0.00000 -0.06172 0.00000 1.88965 A21 2.23388 0.00032 0.00000 0.04585 0.00000 2.23388 A22 1.97804 0.00138 0.00000 0.03796 0.00000 1.97804 A23 2.13696 -0.00029 0.00000 0.01423 0.00000 2.13696 A24 2.16809 -0.00109 0.00000 -0.05226 0.00000 2.16809 A25 3.14159 0.00186 0.00000 0.12785 0.00000 3.14159 A26 1.51943 0.00048 0.00000 -0.04480 0.00000 1.51943 A27 0.67437 -0.00031 0.00000 0.01820 0.00000 0.67437 A28 2.57545 -0.00006 0.00000 0.03897 0.00000 2.57545 A29 2.15368 0.00016 0.00000 -0.01916 0.00000 2.15368 A30 2.13541 -0.00036 0.00000 0.01277 0.00000 2.13541 A31 1.99403 0.00021 0.00000 0.00641 0.00000 1.99403 A32 2.27278 0.00037 0.00000 -0.03005 0.00000 2.27278 D1 0.00188 -0.00012 0.00000 0.01381 0.00000 0.00188 D2 -3.13552 -0.00014 0.00000 0.01360 0.00000 -3.13552 D3 3.13456 0.00014 0.00000 -0.00326 0.00000 3.13456 D4 -0.00284 0.00012 0.00000 -0.00347 0.00000 -0.00284 D5 0.94222 -0.00016 0.00000 -0.04265 0.00000 0.94222 D6 -2.19519 -0.00018 0.00000 -0.04287 0.00000 -2.19519 D7 0.92349 0.00017 0.00000 -0.04614 0.00000 0.92349 D8 -2.20977 -0.00007 0.00000 -0.03017 0.00000 -2.20977 D9 -0.24213 0.00014 0.00000 0.08255 0.00000 -0.24213 D10 -2.27249 0.00020 0.00000 0.11957 0.00000 -2.27249 D11 3.03634 0.00041 0.00000 -0.01545 0.00000 3.03634 D12 -0.09873 0.00005 0.00000 -0.01093 0.00000 -0.09873 D13 -0.10925 0.00042 0.00000 -0.01525 0.00000 -0.10925 D14 3.03887 0.00007 0.00000 -0.01073 0.00000 3.03887 D15 0.00844 -0.00012 0.00000 0.00376 0.00000 0.00844 D16 -3.13207 -0.00048 0.00000 0.00602 0.00000 -3.13207 D17 2.20053 -0.00033 0.00000 0.04403 0.00000 2.20053 D18 -3.13997 0.00025 0.00000 -0.00096 0.00000 -3.13997 D19 0.00271 -0.00011 0.00000 0.00131 0.00000 0.00271 D20 -0.94788 0.00004 0.00000 0.03931 0.00000 -0.94788 D21 1.67591 -0.00054 0.00000 0.03417 0.00000 1.67591 D22 -1.46670 -0.00020 0.00000 0.03205 0.00000 -1.46670 D23 -0.22133 0.00001 0.00000 -0.00653 0.00000 -0.22133 D24 -0.40412 0.00002 0.00000 0.02532 0.00000 -0.40412 D25 1.82092 -0.00009 0.00000 0.04444 0.00000 1.82092 D26 -2.65097 -0.00008 0.00000 0.01327 0.00000 -2.65097 D27 2.00682 0.00014 0.00000 0.02100 0.00000 2.00682 D28 -1.36071 -0.00032 0.00000 0.01215 0.00000 -1.36071 D29 -1.33879 -0.00017 0.00000 0.02275 0.00000 -1.33879 D30 1.47584 -0.00024 0.00000 0.05411 0.00000 1.47584 D31 2.21054 -0.00037 0.00000 0.00748 0.00000 2.21054 D32 2.95454 0.00010 0.00000 -0.08827 0.00000 2.95454 D33 -0.17227 0.00024 0.00000 -0.08336 0.00000 -0.17227 D34 0.50669 0.00031 0.00000 0.00248 0.00000 0.50669 D35 0.26411 0.00033 0.00000 0.02286 0.00000 0.26411 D36 -2.88941 0.00046 0.00000 0.02552 0.00000 -2.88941 D37 -2.88970 -0.00017 0.00000 -0.01521 0.00000 -2.88970 D38 -3.13228 -0.00015 0.00000 0.00517 0.00000 -3.13228 D39 -0.00262 -0.00001 0.00000 0.00783 0.00000 -0.00262 D40 0.23581 -0.00032 0.00000 -0.02043 0.00000 0.23581 D41 -0.00676 -0.00030 0.00000 -0.00006 0.00000 -0.00676 D42 3.12289 -0.00016 0.00000 0.00261 0.00000 3.12289 D43 -0.29064 -0.00010 0.00000 0.01834 0.00000 -0.29064 D44 0.10369 0.00004 0.00000 -0.02636 0.00000 0.10369 D45 -3.02685 -0.00008 0.00000 -0.02889 0.00000 -3.02685 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.901287D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958197 1.209435 -0.300181 2 6 0 -1.010648 0.425691 -0.818157 3 6 0 -0.287157 -0.559342 -0.038934 4 6 0 0.577554 -1.426580 -0.566394 5 1 0 -2.257971 1.167575 0.751929 6 1 0 -2.491751 1.954742 -0.903246 7 1 0 -0.731757 0.501347 -1.883854 8 1 0 -0.496273 -0.563006 1.046013 9 1 0 0.818272 -1.459949 -1.636424 10 1 0 1.104724 -2.167854 0.048383 11 6 0 2.071805 1.667823 2.320622 12 1 0 2.135228 2.624576 2.857895 13 1 0 1.152452 1.563252 1.722746 14 6 0 3.028162 0.750154 2.385707 15 1 0 2.985086 -0.205811 1.849669 16 1 0 3.941639 0.894004 2.979201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334318 0.000000 3 C 2.447284 1.449454 0.000000 4 C 3.667353 2.452891 1.333431 0.000000 5 H 1.094784 2.138078 2.737118 4.062981 0.000000 6 H 1.097201 2.130470 3.453677 4.579021 1.847672 7 H 2.124515 1.104180 2.174042 2.677106 3.117779 8 H 2.662895 2.171920 1.104922 2.121018 2.486962 9 H 4.076756 2.751391 2.141271 1.097280 4.698020 10 H 4.572643 3.457190 2.128912 1.097882 4.788296 11 C 4.829042 4.571252 4.011542 4.488093 4.632279 12 H 5.360242 5.314602 4.939322 5.528468 5.085090 13 H 3.727407 3.525513 3.111495 3.809169 3.567917 14 C 5.682316 5.165463 4.311033 4.411185 5.548574 15 H 5.573224 4.845821 3.794652 3.622685 5.529998 16 H 6.757360 6.258147 5.394819 5.410492 6.593235 6 7 8 9 10 6 H 0.000000 7 H 2.484256 0.000000 8 H 3.757739 3.126087 0.000000 9 H 4.811852 2.512070 3.118975 0.000000 10 H 5.553019 3.772377 2.476689 1.849799 0.000000 11 C 5.594792 5.186352 3.632664 5.197357 4.561878 12 H 6.000316 5.933960 4.513135 6.214227 5.650016 13 H 4.508804 4.205407 2.774389 4.531606 4.089856 14 C 6.537406 5.694563 3.992594 5.093693 4.204459 15 H 6.499406 5.315467 3.590726 4.291945 3.260369 16 H 7.588615 6.756043 5.055211 6.049836 5.100270 11 12 13 14 15 11 C 0.000000 12 H 1.099118 0.000000 13 H 1.101635 1.838700 0.000000 14 C 1.327015 2.129260 2.149170 0.000000 15 H 2.136910 3.122478 2.550341 1.096842 0.000000 16 H 2.128098 2.504539 3.131475 1.098803 1.844025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235196 -1.485520 -0.114604 2 6 0 -1.946555 -0.264663 0.339928 3 6 0 -1.077982 0.656152 -0.366187 4 6 0 -0.873504 1.917156 0.016039 5 1 0 -1.835977 -1.882515 -1.053524 6 1 0 -2.889812 -2.172516 0.436181 7 1 0 -2.364529 0.098528 1.295231 8 1 0 -0.581994 0.254413 -1.268105 9 1 0 -1.342153 2.359560 0.904111 10 1 0 -0.216050 2.594593 -0.544478 11 6 0 2.562372 -0.969702 0.077539 12 1 0 3.099465 -1.924155 0.170330 13 1 0 1.467917 -1.087374 0.033706 14 6 0 3.189359 0.199292 0.041350 15 1 0 2.668944 1.161179 -0.042343 16 1 0 4.283224 0.281995 0.104504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0585570 1.2777204 1.0066849 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4476117263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740509999909E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047348 0.001792977 -0.001987484 2 6 0.000038911 0.000865695 -0.000218500 3 6 -0.000390468 -0.000678626 0.001043769 4 6 0.001629105 -0.001662191 -0.000070791 5 1 -0.000543033 -0.000491103 0.002017206 6 1 -0.000401028 0.000005700 -0.000443918 7 1 -0.000337889 -0.000194446 -0.000001022 8 1 0.000056216 0.000015100 -0.000081196 9 1 -0.000329143 0.000346402 -0.000399580 10 1 0.000147857 0.000087345 0.000057267 11 6 -0.000279871 0.000948716 -0.000853008 12 1 0.000539687 -0.000271309 0.000583577 13 1 0.002435442 -0.002569094 0.000825968 14 6 -0.001298752 0.002346835 -0.000334126 15 1 -0.001033819 -0.000417817 -0.000531458 16 1 -0.000280564 -0.000124185 0.000393296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569094 RMS 0.000971917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525918 RMS 0.000548783 Search for a saddle point. Step number 93 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00546 -0.00006 0.00038 0.00295 0.00910 Eigenvalues --- 0.01323 0.01456 0.01653 0.01798 0.01947 Eigenvalues --- 0.02183 0.02313 0.02588 0.03052 0.03235 Eigenvalues --- 0.03604 0.03826 0.04372 0.05138 0.05495 Eigenvalues --- 0.06045 0.06344 0.06667 0.07980 0.09256 Eigenvalues --- 0.10566 0.12097 0.12307 0.19040 0.25212 Eigenvalues --- 0.26509 0.30023 0.34933 0.35406 0.36387 Eigenvalues --- 0.36621 0.36732 0.36868 0.46089 0.71787 Eigenvalues --- 0.75384 0.83197 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D17 D6 1 0.37790 0.36706 0.34288 -0.23640 0.23130 D20 D5 A5 D26 A18 1 -0.22982 0.22713 -0.20831 0.18425 -0.18192 RFO step: Lambda0=8.069397914D-07 Lambda=-5.00996450D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.00181132 RMS(Int)= 0.03294783 Iteration 2 RMS(Cart)= 0.02179088 RMS(Int)= 0.02446182 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.64107859 New curvilinear step failed, DQL= 6.22D+00 SP=-5.17D-01. ITry= 1 IFail=1 DXMaxC= 8.17D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00163019 RMS(Int)= 0.02965237 Iteration 2 RMS(Cart)= 0.00632604 RMS(Int)= 0.02554790 SLEqS3 Cycle: 45 Max:0.176041 RMS: 41184.7 Conv:0.150772 Iteration 3 RMS(Cart)= 0.01628726 RMS(Int)= 0.02197979 Iteration 4 RMS(Cart)= 0.00023282 RMS(Int)= 0.02196827 SLEqS3 Cycle: 481 Max:0.104703 RMS:0.251939E-01 Conv:0.681995E-01 SLEqS3 Cycle: 85 Max:0.985204E-01 RMS: 18610.2 Conv:0.681995E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-1.30D-02. ITry= 2 IFail=1 DXMaxC= 7.80D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00144905 RMS(Int)= 0.02635709 Iteration 2 RMS(Cart)= 0.00571345 RMS(Int)= 0.02267434 Iteration 3 RMS(Cart)= 0.00377602 RMS(Int)= 0.02134885 SLEqS3 Cycle: 481 Max:0.102434 RMS:0.229586E-01 Conv:0.662714E-01 SLEqS3 Cycle: 481 Max:0.984986E-01 RMS:0.232740E-01 Conv:0.662714E-01 Iteration 4 RMS(Cart)= 0.00002512 RMS(Int)= 0.64021779 SLEqS3 Cycle: 481 Max:0.306530E-01 RMS:0.955936E-02 Conv:0.259548E-06 SLEqS3 Cycle: 481 Max:0.274203E-01 RMS:0.809303E-02 Conv:0.259548E-06 Iteration 5 RMS(Cart)= 0.02908758 RMS(Int)= 0.63094226 New curvilinear step failed, DQL= 6.25D+00 SP=-2.18D-01. ITry= 3 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00126792 RMS(Int)= 0.02306200 Iteration 2 RMS(Cart)= 0.00507181 RMS(Int)= 0.01981263 Iteration 3 RMS(Cart)= 0.00112381 RMS(Int)= 0.01932258 New curvilinear step failed, DQL= 6.27D+00 SP=-1.05D-03. ITry= 4 IFail=1 DXMaxC= 3.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00108679 RMS(Int)= 0.01976706 Iteration 2 RMS(Cart)= 0.01308768 RMS(Int)= 0.01467911 SLEqS3 Cycle: 30 Max:0.116933 RMS: 4047.73 Conv:0.151039E-01 Iteration 3 RMS(Cart)= 0.01152416 RMS(Int)= 0.01586147 SLEqS3 Cycle: 15 Max:0.120129 RMS: 8510.58 Conv:0.317678E-01 Iteration 4 RMS(Cart)= 0.00742756 RMS(Int)= 0.01466640 SLEqS3 Cycle: 15 Max:0.126463 RMS: 13640.1 Conv:0.508648E-01 Iteration 5 RMS(Cart)= 0.00179865 RMS(Int)= 0.01461455 SLEqS3 Cycle: 481 Max:0.652998E-01 RMS:0.156394E-01 Conv:0.118654E-01 SLEqS3 Cycle: 128 Max:0.642272E-01 RMS:0.158379E-01 Conv:0.118654E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-2.32D-02. ITry= 5 IFail=1 DXMaxC= 5.64D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00090566 RMS(Int)= 0.01647227 Iteration 2 RMS(Cart)= 0.00371047 RMS(Int)= 0.01411965 Iteration 3 RMS(Cart)= 0.00078811 RMS(Int)= 0.01378086 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.64046712 ITry= 6 IFail=0 DXMaxC= 2.22D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52150 0.00065 0.00000 0.00545 0.00010 2.52160 R2 2.06884 0.00185 0.00000 -0.00473 -0.00547 2.06338 R3 2.07341 0.00044 0.00000 0.00021 0.00065 2.07406 R4 7.04378 0.00067 0.00000 0.11443 0.00000 7.04378 R5 2.73907 0.00155 0.00000 0.00651 -0.00063 2.73845 R6 2.08660 -0.00010 0.00000 -0.00032 -0.00079 2.08581 R7 2.51982 0.00139 0.00000 0.00208 -0.00250 2.51732 R8 2.08800 -0.00009 0.00000 0.00011 0.00070 2.08871 R9 2.07356 0.00005 0.00000 -0.00336 0.00574 2.07930 R10 2.07470 0.00004 0.00000 0.00026 0.00767 2.08237 R11 6.84588 -0.00060 0.00000 0.10201 0.02646 6.87234 R12 8.75374 -0.00074 0.00000 0.07108 0.01925 8.77299 R13 6.74239 0.00069 0.00000 0.09914 0.01891 6.76129 R14 9.62569 0.00038 0.00000 0.10850 0.03190 9.65759 R15 2.07703 0.00008 0.00000 -0.00128 -0.00080 2.07623 R16 2.08179 -0.00091 0.00000 -0.00081 0.00000 2.08179 R17 2.50770 -0.00253 0.00000 -0.00558 0.00077 2.50847 R18 2.07273 0.00041 0.00000 0.00302 -0.00373 2.06900 R19 2.07644 -0.00004 0.00000 -0.00014 -0.00639 2.07004 A1 2.14725 -0.00031 0.00000 0.00484 0.01136 2.15861 A2 2.13052 0.00014 0.00000 -0.00479 -0.00466 2.12586 A3 1.23852 -0.00033 0.00000 -0.04126 -0.00048 1.23803 A4 2.00538 0.00017 0.00000 -0.00016 -0.00667 1.99871 A5 2.26483 0.00039 0.00000 0.05104 0.00577 2.27060 A6 2.14712 0.00045 0.00000 -0.00160 -0.00022 2.14690 A7 2.11039 -0.00032 0.00000 0.00035 0.00028 2.11067 A8 2.02567 -0.00013 0.00000 0.00125 -0.00005 2.02562 A9 2.15679 0.00044 0.00000 -0.00226 -0.00337 2.15342 A10 2.02157 -0.00020 0.00000 0.00154 0.00021 2.02179 A11 2.10481 -0.00023 0.00000 0.00070 0.00317 2.10797 A12 2.15051 0.00020 0.00000 0.00049 0.01045 2.16096 A13 2.12823 -0.00018 0.00000 0.00261 -0.00591 2.12232 A14 1.51876 -0.00056 0.00000 0.01259 -0.00256 1.51620 A15 2.00445 -0.00002 0.00000 -0.00311 -0.00455 1.99990 A16 2.11159 0.00011 0.00000 0.02381 0.00467 2.11626 A17 1.08712 0.00016 0.00000 -0.03624 -0.00719 1.07993 A18 1.63622 -0.00003 0.00000 0.02310 -0.00868 1.62754 A19 0.81201 -0.00007 0.00000 -0.02585 -0.00769 0.80433 A20 1.88965 -0.00009 0.00000 -0.06024 -0.00544 1.88421 A21 2.23388 0.00031 0.00000 0.04492 0.00369 2.23757 A22 1.97804 0.00135 0.00000 0.03694 -0.00346 1.97457 A23 2.13696 -0.00030 0.00000 0.01362 0.00102 2.13798 A24 2.16809 -0.00106 0.00000 -0.05062 0.00250 2.17059 A25 3.14159 0.00186 0.00000 0.12841 0.00000 3.14159 A26 1.51943 0.00048 0.00000 -0.04418 -0.00188 1.51755 A27 0.67437 -0.00031 0.00000 0.01814 0.00181 0.67618 A28 2.57545 -0.00006 0.00000 0.03874 0.00293 2.57838 A29 2.15368 0.00016 0.00000 -0.01860 0.00330 2.15698 A30 2.13541 -0.00036 0.00000 0.01238 0.00125 2.13666 A31 1.99403 0.00020 0.00000 0.00624 -0.00459 1.98945 A32 2.27278 0.00037 0.00000 -0.02991 -0.00628 2.26650 D1 0.00188 -0.00012 0.00000 0.01340 -0.00264 -0.00075 D2 -3.13552 -0.00014 0.00000 0.01318 -0.00584 -3.14136 D3 3.13456 0.00014 0.00000 -0.00342 0.00677 3.14133 D4 -0.00284 0.00012 0.00000 -0.00364 0.00356 0.00072 D5 0.94222 -0.00016 0.00000 -0.04195 0.00033 0.94255 D6 -2.19519 -0.00017 0.00000 -0.04217 -0.00287 -2.19806 D7 0.92349 0.00017 0.00000 -0.04537 -0.00097 0.92252 D8 -2.20977 -0.00007 0.00000 -0.02963 -0.00976 -2.21953 D9 -0.24213 0.00014 0.00000 0.08394 -3.09629 2.94477 D10 -2.27249 0.00020 0.00000 0.12007 -3.09000 0.92070 D11 3.03634 0.00040 0.00000 -0.01579 -0.00422 3.03212 D12 -0.09873 0.00005 0.00000 -0.01121 -0.00744 -0.10617 D13 -0.10925 0.00042 0.00000 -0.01559 -0.00116 -0.11041 D14 3.03887 0.00007 0.00000 -0.01101 -0.00438 3.03449 D15 0.00844 -0.00012 0.00000 0.00390 -0.00748 0.00097 D16 -3.13207 -0.00048 0.00000 0.00608 -0.00749 -3.13955 D17 2.20053 -0.00033 0.00000 0.04382 0.00076 2.20130 D18 -3.13997 0.00025 0.00000 -0.00088 -0.00412 3.13910 D19 0.00271 -0.00011 0.00000 0.00130 -0.00413 -0.00142 D20 -0.94788 0.00004 0.00000 0.03904 0.00412 -0.94376 D21 1.67591 -0.00054 0.00000 0.03377 0.00918 1.68508 D22 -1.46670 -0.00020 0.00000 0.03174 0.00918 -1.45752 D23 -0.22133 0.00001 0.00000 -0.00645 -0.00033 -0.22166 D24 -0.40412 0.00002 0.00000 0.02521 0.00967 -0.39444 D25 1.82092 -0.00009 0.00000 0.04425 0.02261 1.84353 D26 -2.65097 -0.00008 0.00000 0.01331 0.01158 -2.63939 D27 2.00682 0.00014 0.00000 0.02058 0.00952 2.01634 D28 -1.36071 -0.00031 0.00000 0.01143 0.00589 -1.35481 D29 -1.33879 -0.00017 0.00000 0.02249 0.00995 -1.32885 D30 1.47584 -0.00024 0.00000 0.05394 0.02458 1.50042 D31 2.21054 -0.00037 0.00000 0.00720 0.00181 2.21235 D32 2.95454 0.00010 0.00000 -0.08946 3.09942 -0.22922 D33 -0.17227 0.00024 0.00000 -0.08519 3.09460 2.92233 D34 0.50669 0.00030 0.00000 0.00255 -0.00083 0.50586 D35 0.26411 0.00032 0.00000 0.02292 0.00880 0.27292 D36 -2.88941 0.00046 0.00000 0.02558 0.00505 -2.88437 D37 -2.88970 -0.00017 0.00000 -0.01526 -0.00559 -2.89529 D38 -3.13228 -0.00015 0.00000 0.00511 0.00405 -3.12823 D39 -0.00262 -0.00001 0.00000 0.00777 0.00029 -0.00233 D40 0.23581 -0.00031 0.00000 -0.01977 -0.00037 0.23545 D41 -0.00676 -0.00029 0.00000 0.00059 0.00927 0.00251 D42 3.12289 -0.00015 0.00000 0.00325 0.00552 3.12841 D43 -0.29064 -0.00010 0.00000 0.01830 0.00347 -0.28717 D44 0.10369 0.00004 0.00000 -0.02634 -0.01364 0.09005 D45 -3.02685 -0.00008 0.00000 -0.02886 -0.01020 -3.03705 Item Value Threshold Converged? Maximum Force 0.002526 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.022237 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy= 8.718595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957873 1.209610 -0.298137 2 6 0 -1.009912 0.426775 -0.816871 3 6 0 -0.286365 -0.558419 -0.038519 4 6 0 0.573685 -1.425354 -0.570738 5 1 0 -2.266830 1.174021 0.748527 6 1 0 -2.493518 1.949830 -0.906218 7 1 0 -0.732987 0.501298 -1.882729 8 1 0 -0.490140 -0.558415 1.047829 9 1 0 0.811954 -1.470990 -1.643976 10 1 0 1.106973 -2.164049 0.049107 11 6 0 2.073313 1.666738 2.321069 12 1 0 2.131882 2.622373 2.860011 13 1 0 1.153691 1.562454 1.723557 14 6 0 3.031123 0.750155 2.388368 15 1 0 2.996854 -0.202363 1.849599 16 1 0 3.939320 0.892391 2.984097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334371 0.000000 3 C 2.446889 1.449123 0.000000 4 C 3.664168 2.449232 1.332110 0.000000 5 H 1.091891 2.142123 2.746458 4.070103 0.000000 6 H 1.097545 2.128091 3.451919 4.572980 1.841589 7 H 2.124378 1.103763 2.173380 2.672209 3.119092 8 H 2.663039 2.172065 1.105295 2.122043 2.499509 9 H 4.082749 2.757682 2.148623 1.100316 4.711589 10 H 4.571152 3.455935 2.127702 1.101941 4.797338 11 C 4.829044 4.570608 4.010868 4.491376 4.642467 12 H 5.356854 5.311401 4.936277 5.530109 5.089671 13 H 3.727409 3.524872 3.110752 3.811456 3.577922 14 C 5.684935 5.167987 4.313684 4.419066 5.562108 15 H 5.581734 4.853869 3.804115 3.636686 5.550960 16 H 6.756520 6.257719 5.394207 5.416298 6.602528 6 7 8 9 10 6 H 0.000000 7 H 2.480179 0.000000 8 H 3.758074 3.125721 0.000000 9 H 4.813777 2.516697 3.126349 0.000000 10 H 5.549792 3.771143 2.475132 1.853078 0.000000 11 C 5.599239 5.187050 3.625430 5.211328 4.557472 12 H 6.002593 5.932960 4.502934 6.227658 5.644596 13 H 4.513083 4.206056 2.767106 4.545200 4.085682 14 C 6.543331 5.698484 3.988571 5.110576 4.203223 15 H 6.509274 5.323262 3.595655 4.311411 3.265216 16 H 7.591715 6.757913 5.047186 6.065067 5.096879 11 12 13 14 15 11 C 0.000000 12 H 1.098694 0.000000 13 H 1.101635 1.836249 0.000000 14 C 1.327423 2.129856 2.150943 0.000000 15 H 2.137463 3.122218 2.554939 1.094868 0.000000 16 H 2.126311 2.505009 3.130123 1.095420 1.836794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234064 -1.486090 -0.114580 2 6 0 -1.945489 -0.265097 0.339786 3 6 0 -1.077317 0.655327 -0.366653 4 6 0 -0.879364 1.915964 0.015611 5 1 0 -1.844067 -1.891785 -1.050284 6 1 0 -2.894296 -2.167479 0.437151 7 1 0 -2.365438 0.099391 1.293245 8 1 0 -0.575563 0.251213 -1.264769 9 1 0 -1.354081 2.369859 0.898401 10 1 0 -0.213559 2.591603 -0.545183 11 6 0 2.563207 -0.967984 0.078890 12 1 0 3.097345 -1.923882 0.168801 13 1 0 1.468820 -1.086178 0.034755 14 6 0 3.192851 0.199992 0.041036 15 1 0 2.678204 1.163288 -0.036009 16 1 0 4.283691 0.281301 0.099351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0605779 1.2763780 1.0058680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4367578387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000384 0.000065 -0.000200 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.741618008122E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410661 0.002179116 -0.004608830 2 6 -0.000883349 0.000985555 0.000680620 3 6 -0.000917904 0.000616647 0.000970974 4 6 0.004846511 -0.005388751 -0.000154448 5 1 -0.000251940 -0.001053645 0.003924938 6 1 -0.000248909 0.000331919 -0.000565150 7 1 -0.000244079 -0.000031808 -0.000227270 8 1 0.000239224 -0.000094571 -0.000389367 9 1 -0.001182214 0.001048456 0.001840462 10 1 -0.001028360 0.001495864 -0.001555897 11 6 -0.000307323 0.000292560 -0.000656055 12 1 0.000780200 -0.000047760 0.000834716 13 1 0.002643682 -0.002763877 0.000524172 14 6 -0.003081653 0.003566298 -0.001123193 15 1 -0.001607237 -0.001648268 -0.001287856 16 1 0.001654013 0.000512265 0.001792183 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388751 RMS 0.001857176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003586146 RMS 0.000909355 Search for a saddle point. Step number 94 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00695 -0.00001 0.00074 0.00433 0.00905 Eigenvalues --- 0.01440 0.01617 0.01706 0.01815 0.01915 Eigenvalues --- 0.02138 0.02375 0.02593 0.02627 0.03286 Eigenvalues --- 0.03582 0.03771 0.04498 0.05098 0.05223 Eigenvalues --- 0.06041 0.06343 0.06738 0.07881 0.09043 Eigenvalues --- 0.10736 0.12097 0.12315 0.19597 0.25285 Eigenvalues --- 0.26469 0.30170 0.34933 0.35417 0.36381 Eigenvalues --- 0.36619 0.36753 0.36849 0.46173 0.72221 Eigenvalues --- 0.75690 0.83193 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D17 D20 1 0.40825 0.35621 0.28863 -0.25208 -0.23010 D6 D5 D26 A16 A25 1 0.21663 0.20561 0.20251 -0.18989 -0.17913 RFO step: Lambda0=1.754214161D-04 Lambda=-1.18003928D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02809131 RMS(Int)= 0.01704598 SLEqS3 Cycle: 132 Max:0.795511E-01 RMS:0.200557E-01 Conv:0.146068E-03 Iteration 2 RMS(Cart)= 0.01543659 RMS(Int)= 0.01269848 Iteration 3 RMS(Cart)= 0.01883805 RMS(Int)= 0.00129113 Iteration 4 RMS(Cart)= 0.00036092 RMS(Int)= 0.00122911 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00122911 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52160 0.00035 0.00000 0.00085 0.00066 2.52226 R2 2.06338 0.00359 0.00000 0.01262 0.01325 2.07663 R3 2.07406 0.00066 0.00000 0.00179 0.00179 2.07585 R4 7.04378 0.00123 0.00000 -0.01876 -0.01722 7.02656 R5 2.73845 0.00209 0.00000 0.01459 0.01466 2.75311 R6 2.08581 0.00016 0.00000 0.00155 0.00155 2.08736 R7 2.51732 0.00293 0.00000 0.01911 0.01895 2.53628 R8 2.08871 -0.00043 0.00000 -0.00154 -0.00154 2.08717 R9 2.07930 -0.00212 0.00000 -0.00860 -0.00869 2.07060 R10 2.08237 -0.00238 0.00000 -0.00768 -0.00768 2.07468 R11 6.87234 -0.00071 0.00000 -0.12408 -0.12389 6.74845 R12 8.77299 -0.00080 0.00000 -0.13906 -0.14302 8.62998 R13 6.76129 0.00049 0.00000 -0.09311 -0.09050 6.67079 R14 9.65759 0.00019 0.00000 -0.06008 -0.06058 9.59701 R15 2.07623 0.00041 0.00000 -0.00044 -0.00044 2.07579 R16 2.08179 -0.00053 0.00000 -0.01452 -0.01058 2.07121 R17 2.50847 -0.00308 0.00000 -0.01585 -0.01574 2.49273 R18 2.06900 0.00182 0.00000 0.01012 0.01042 2.07942 R19 2.07004 0.00241 0.00000 0.00605 0.00605 2.07609 A1 2.15861 -0.00084 0.00000 -0.00726 -0.00766 2.15095 A2 2.12586 0.00029 0.00000 -0.01125 -0.01091 2.11495 A3 1.23803 -0.00037 0.00000 -0.00627 -0.00623 1.23180 A4 1.99871 0.00055 0.00000 0.01852 0.01857 2.01728 A5 2.27060 0.00034 0.00000 0.04656 0.04668 2.31728 A6 2.14690 0.00079 0.00000 -0.00096 -0.00133 2.14557 A7 2.11067 -0.00057 0.00000 -0.00110 -0.00093 2.10974 A8 2.02562 -0.00021 0.00000 0.00205 0.00222 2.02784 A9 2.15342 0.00121 0.00000 0.00416 0.00411 2.15753 A10 2.02179 -0.00042 0.00000 -0.00117 -0.00124 2.02055 A11 2.10797 -0.00079 0.00000 -0.00294 -0.00299 2.10499 A12 2.16096 -0.00028 0.00000 -0.01156 -0.01189 2.14907 A13 2.12232 0.00028 0.00000 0.00900 0.00913 2.13145 A14 1.51620 -0.00049 0.00000 0.01146 0.01093 1.52713 A15 1.99990 0.00001 0.00000 0.00256 0.00276 2.00266 A16 2.11626 0.00024 0.00000 0.00870 0.00898 2.12525 A17 1.07993 0.00027 0.00000 -0.01652 -0.01591 1.06402 A18 1.62754 0.00024 0.00000 0.04981 0.04899 1.67653 A19 0.80433 0.00001 0.00000 -0.00650 -0.00673 0.79759 A20 1.88421 -0.00008 0.00000 -0.03295 -0.03355 1.85065 A21 2.23757 0.00057 0.00000 0.02001 0.02139 2.25896 A22 1.97457 0.00161 0.00000 0.06390 0.06434 2.03892 A23 2.13798 -0.00060 0.00000 0.01310 0.01280 2.15078 A24 2.17059 -0.00101 0.00000 -0.07719 -0.07743 2.09316 A25 3.14159 -0.00209 0.00000 -0.11659 -0.11667 3.02492 A26 1.51755 0.00047 0.00000 -0.00126 -0.00186 1.51569 A27 0.67618 -0.00050 0.00000 -0.03121 -0.03078 0.64541 A28 2.57838 0.00019 0.00000 -0.00137 -0.00155 2.57683 A29 2.15698 -0.00001 0.00000 -0.03506 -0.03548 2.12150 A30 2.13666 -0.00057 0.00000 0.00719 0.00780 2.14446 A31 1.98945 0.00059 0.00000 0.02800 0.02776 2.01721 A32 2.26650 0.00052 0.00000 0.03701 0.03670 2.30320 D1 -0.00075 -0.00010 0.00000 0.01020 0.00905 0.00830 D2 -3.14136 0.00001 0.00000 0.01890 0.01790 -3.12347 D3 3.14133 -0.00006 0.00000 0.00633 0.00612 -3.13573 D4 0.00072 0.00005 0.00000 0.01504 0.01497 0.01568 D5 0.94255 -0.00027 0.00000 -0.04497 -0.04518 0.89737 D6 -2.19806 -0.00016 0.00000 -0.03626 -0.03633 -2.23439 D7 0.92252 0.00021 0.00000 -0.01869 -0.01804 0.90448 D8 -2.21953 0.00017 0.00000 -0.01508 -0.01527 -2.23480 D9 2.94477 0.00025 0.00000 -0.02578 -0.02530 2.91947 D10 0.92070 0.00016 0.00000 -0.00745 -0.00724 0.91346 D11 3.03212 0.00046 0.00000 0.05520 0.05495 3.08707 D12 -0.10617 0.00011 0.00000 0.03602 0.03535 -0.07082 D13 -0.11041 0.00035 0.00000 0.04688 0.04649 -0.06392 D14 3.03449 0.00000 0.00000 0.02770 0.02689 3.06137 D15 0.00097 -0.00010 0.00000 -0.00747 -0.00823 -0.00726 D16 -3.13955 -0.00048 0.00000 -0.00884 -0.00968 3.13396 D17 2.20130 -0.00029 0.00000 0.00780 0.00671 2.20801 D18 3.13910 0.00027 0.00000 0.01262 0.01229 -3.13180 D19 -0.00142 -0.00012 0.00000 0.01126 0.01084 0.00942 D20 -0.94376 0.00007 0.00000 0.02789 0.02723 -0.91653 D21 1.68508 -0.00086 0.00000 0.01767 0.01683 1.70191 D22 -1.45752 -0.00050 0.00000 0.01895 0.01818 -1.43933 D23 -0.22166 -0.00011 0.00000 0.00272 0.00280 -0.21886 D24 -0.39444 0.00039 0.00000 -0.00285 -0.00239 -0.39684 D25 1.84353 -0.00022 0.00000 -0.00526 -0.00534 1.83819 D26 -2.63939 -0.00017 0.00000 -0.01386 -0.01368 -2.65307 D27 2.01634 -0.00009 0.00000 0.03775 0.03725 2.05359 D28 -1.35481 -0.00072 0.00000 0.03893 0.04058 -1.31423 D29 -1.32885 -0.00030 0.00000 0.00122 0.00225 -1.32660 D30 1.50042 -0.00030 0.00000 -0.01966 -0.02006 1.48035 D31 2.21235 -0.00050 0.00000 -0.01810 -0.01688 2.19548 D32 -0.22922 0.00001 0.00000 0.04472 0.04605 -0.18318 D33 2.92233 0.00040 0.00000 0.06464 0.06258 2.98490 D34 0.50586 0.00027 0.00000 -0.00589 -0.00797 0.49788 D35 0.27292 0.00043 0.00000 -0.00648 -0.00900 0.26392 D36 -2.88437 0.00056 0.00000 0.00402 0.00175 -2.88262 D37 -2.89529 -0.00035 0.00000 -0.00960 -0.00908 -2.90437 D38 -3.12823 -0.00020 0.00000 -0.01019 -0.01010 -3.13833 D39 -0.00233 -0.00006 0.00000 0.00031 0.00064 -0.00168 D40 0.23545 -0.00076 0.00000 -0.03111 -0.02648 0.20896 D41 0.00251 -0.00060 0.00000 -0.03170 -0.02751 -0.02500 D42 3.12841 -0.00047 0.00000 -0.02120 -0.01676 3.11165 D43 -0.28717 0.00015 0.00000 -0.01098 -0.01136 -0.29852 D44 0.09005 0.00015 0.00000 0.00539 0.00645 0.09649 D45 -3.03705 0.00003 0.00000 -0.00419 -0.00344 -3.04049 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.162975 0.001800 NO RMS Displacement 0.034000 0.001200 NO Predicted change in Energy=-5.247814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952118 1.228825 -0.294347 2 6 0 -1.030274 0.420020 -0.821149 3 6 0 -0.286745 -0.553347 -0.032336 4 6 0 0.598974 -1.414341 -0.557248 5 1 0 -2.215074 1.228207 0.772631 6 1 0 -2.499802 1.948892 -0.917426 7 1 0 -0.784508 0.465402 -1.897087 8 1 0 -0.480518 -0.538944 1.054921 9 1 0 0.829583 -1.458185 -1.627523 10 1 0 1.151301 -2.133503 0.061680 11 6 0 2.059587 1.652406 2.322749 12 1 0 2.091980 2.606445 2.866234 13 1 0 1.186101 1.476212 1.684566 14 6 0 3.021259 0.751705 2.385490 15 1 0 2.961517 -0.194309 1.826627 16 1 0 3.929904 0.890571 2.987192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334722 0.000000 3 C 2.453213 1.456882 0.000000 4 C 3.682867 2.467584 1.342140 0.000000 5 H 1.098903 2.144074 2.745971 4.082952 0.000000 6 H 1.098490 2.122788 3.455749 4.587316 1.859233 7 H 2.124831 1.104583 2.182410 2.691212 3.123426 8 H 2.666671 2.177494 1.104483 2.128546 2.492227 9 H 4.090873 2.763505 2.146985 1.095716 4.716713 10 H 4.589467 3.472626 2.138623 1.097875 4.810304 11 C 4.808575 4.577129 3.989617 4.453393 4.566787 12 H 5.314305 5.303368 4.903501 5.487806 4.983315 13 H 3.718295 3.508057 3.039101 3.704826 3.530032 14 C 5.669537 5.177593 4.300225 4.383940 5.499778 15 H 5.537838 4.829338 3.759768 3.571126 5.470973 16 H 6.743968 6.271223 5.383547 5.382450 6.540569 6 7 8 9 10 6 H 0.000000 7 H 2.470367 0.000000 8 H 3.762577 3.132965 0.000000 9 H 4.816348 2.525498 3.123599 0.000000 10 H 5.563734 3.786612 2.488368 1.847421 0.000000 11 C 5.601309 5.225406 3.586299 5.176228 4.502280 12 H 5.986060 5.962170 4.448828 6.189403 5.587263 13 H 4.536482 4.211089 2.689781 4.439338 3.957904 14 C 6.544053 5.736401 3.962150 5.078517 4.149851 15 H 6.476815 5.322965 3.544278 4.251314 3.186282 16 H 7.596525 6.801663 5.022848 6.035249 5.042249 11 12 13 14 15 11 C 0.000000 12 H 1.098460 0.000000 13 H 1.096038 1.869327 0.000000 14 C 1.319095 2.129491 2.093803 0.000000 15 H 2.114231 3.111447 2.441909 1.100382 0.000000 16 H 2.126021 2.517304 3.093261 1.098619 1.860551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232754 -1.486150 -0.105059 2 6 0 -1.967875 -0.251183 0.326427 3 6 0 -1.068441 0.656423 -0.373412 4 6 0 -0.838962 1.920699 0.014253 5 1 0 -1.788532 -1.914811 -1.014182 6 1 0 -2.920335 -2.144724 0.442840 7 1 0 -2.423638 0.134584 1.255710 8 1 0 -0.555684 0.237428 -1.257383 9 1 0 -1.317545 2.375154 0.888909 10 1 0 -0.150149 2.581666 -0.527955 11 6 0 2.544974 -0.973737 0.076985 12 1 0 3.055437 -1.943194 0.155686 13 1 0 1.449513 -0.992643 0.046853 14 6 0 3.184313 0.179736 0.049416 15 1 0 2.644547 1.135585 -0.027043 16 1 0 4.278860 0.256232 0.104907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0715014 1.2847985 1.0105786 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.5460424512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001568 0.001091 0.003012 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.744277289488E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156100 0.000821720 -0.001460726 2 6 0.003695879 -0.004484747 0.003969218 3 6 0.005814700 -0.002652200 -0.006797805 4 6 -0.007280897 0.006705410 0.004906695 5 1 0.000025759 -0.000323797 -0.001293907 6 1 -0.000414894 0.000322541 0.001318363 7 1 -0.000408504 -0.000830106 0.000682055 8 1 -0.000218107 -0.000448148 -0.000544366 9 1 -0.000463582 0.000575140 -0.001203916 10 1 -0.000616833 0.000451560 0.000379099 11 6 -0.004465116 0.005787833 -0.001914679 12 1 -0.001536341 -0.000739454 -0.000790622 13 1 -0.004915164 0.003161368 0.000324007 14 6 0.009032461 -0.007075768 0.001450100 15 1 0.002091409 0.000158482 0.001123192 16 1 -0.000184672 -0.001429834 -0.000146710 ------------------------------------------------------------------- Cartesian Forces: Max 0.009032461 RMS 0.003247615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012315264 RMS 0.001972852 Search for a saddle point. Step number 95 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02196 -0.00010 0.00075 0.00567 0.00962 Eigenvalues --- 0.01458 0.01609 0.01797 0.01879 0.02107 Eigenvalues --- 0.02313 0.02464 0.02600 0.02928 0.03491 Eigenvalues --- 0.03726 0.03887 0.04827 0.05191 0.05388 Eigenvalues --- 0.06321 0.06352 0.06736 0.07940 0.09228 Eigenvalues --- 0.10823 0.12102 0.12316 0.20196 0.25149 Eigenvalues --- 0.26412 0.30232 0.34951 0.35426 0.36431 Eigenvalues --- 0.36621 0.36753 0.36860 0.46318 0.73194 Eigenvalues --- 0.76054 0.83263 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 0.45359 0.37355 0.32248 0.18980 0.17769 A18 D17 R14 D20 D28 1 -0.17568 -0.17097 0.16445 -0.16172 -0.15285 RFO step: Lambda0=5.711516503D-04 Lambda=-1.60584608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730116 RMS(Int)= 0.00619818 Iteration 2 RMS(Cart)= 0.00449104 RMS(Int)= 0.00086181 Iteration 3 RMS(Cart)= 0.00045628 RMS(Int)= 0.00055320 Iteration 4 RMS(Cart)= 0.00000604 RMS(Int)= 0.00055311 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52226 0.00143 0.00000 0.00017 0.00010 2.52236 R2 2.07663 -0.00096 0.00000 -0.00023 0.00018 2.07680 R3 2.07585 -0.00033 0.00000 -0.00167 -0.00167 2.07418 R4 7.02656 -0.00134 0.00000 0.02824 0.02857 7.05513 R5 2.75311 -0.00492 0.00000 -0.00974 -0.00963 2.74347 R6 2.08736 -0.00079 0.00000 -0.00056 -0.00056 2.08680 R7 2.53628 -0.01088 0.00000 -0.01229 -0.01234 2.52393 R8 2.08717 -0.00050 0.00000 0.00001 0.00001 2.08718 R9 2.07060 0.00138 0.00000 0.00231 0.00225 2.07285 R10 2.07468 -0.00039 0.00000 -0.00039 -0.00039 2.07429 R11 6.74845 0.00107 0.00000 0.09448 0.09469 6.84314 R12 8.62998 0.00122 0.00000 0.10377 0.10241 8.73238 R13 6.67079 -0.00120 0.00000 0.06896 0.06993 6.74072 R14 9.59701 -0.00031 0.00000 0.05203 0.05182 9.64883 R15 2.07579 -0.00108 0.00000 -0.00033 -0.00033 2.07546 R16 2.07121 0.00085 0.00000 0.00463 0.00587 2.07708 R17 2.49273 0.01232 0.00000 0.01163 0.01162 2.50435 R18 2.07942 -0.00060 0.00000 -0.00344 -0.00324 2.07618 R19 2.07609 -0.00041 0.00000 -0.00061 -0.00061 2.07548 A1 2.15095 -0.00118 0.00000 -0.00933 -0.00972 2.14123 A2 2.11495 0.00154 0.00000 0.01658 0.01679 2.13174 A3 1.23180 -0.00039 0.00000 -0.00096 -0.00087 1.23093 A4 2.01728 -0.00036 0.00000 -0.00726 -0.00708 2.01021 A5 2.31728 -0.00034 0.00000 -0.03469 -0.03447 2.28281 A6 2.14557 0.00168 0.00000 0.01064 0.01048 2.15605 A7 2.10974 -0.00040 0.00000 -0.00432 -0.00424 2.10550 A8 2.02784 -0.00127 0.00000 -0.00628 -0.00620 2.02164 A9 2.15753 -0.00107 0.00000 0.00186 0.00182 2.15935 A10 2.02055 0.00067 0.00000 -0.00082 -0.00083 2.01972 A11 2.10499 0.00041 0.00000 -0.00089 -0.00089 2.10410 A12 2.14907 -0.00096 0.00000 -0.00206 -0.00230 2.14678 A13 2.13145 0.00012 0.00000 -0.00241 -0.00230 2.12915 A14 1.52713 0.00184 0.00000 -0.00326 -0.00341 1.52372 A15 2.00266 0.00084 0.00000 0.00447 0.00459 2.00726 A16 2.12525 -0.00024 0.00000 -0.00517 -0.00513 2.12011 A17 1.06402 -0.00103 0.00000 0.00919 0.00946 1.07347 A18 1.67653 -0.00036 0.00000 -0.02823 -0.02860 1.64793 A19 0.79759 0.00009 0.00000 0.00559 0.00558 0.80317 A20 1.85065 0.00018 0.00000 0.02140 0.02105 1.87171 A21 2.25896 -0.00095 0.00000 -0.01085 -0.01026 2.24870 A22 2.03892 -0.00248 0.00000 -0.03669 -0.03639 2.00252 A23 2.15078 0.00081 0.00000 -0.01359 -0.01369 2.13709 A24 2.09316 0.00168 0.00000 0.05068 0.05037 2.14353 A25 3.02492 0.00348 0.00000 0.06850 0.06799 3.09291 A26 1.51569 -0.00206 0.00000 -0.00567 -0.00590 1.50979 A27 0.64541 0.00104 0.00000 0.02166 0.02182 0.66722 A28 2.57683 0.00031 0.00000 0.01120 0.01112 2.58795 A29 2.12150 -0.00098 0.00000 0.01871 0.01850 2.14000 A30 2.14446 0.00176 0.00000 -0.00507 -0.00478 2.13969 A31 2.01721 -0.00078 0.00000 -0.01364 -0.01372 2.00349 A32 2.30320 -0.00118 0.00000 -0.02429 -0.02438 2.27882 D1 0.00830 -0.00007 0.00000 -0.00978 -0.01025 -0.00195 D2 -3.12347 -0.00072 0.00000 -0.01507 -0.01541 -3.13888 D3 -3.13573 0.00016 0.00000 -0.01080 -0.01104 3.13642 D4 0.01568 -0.00049 0.00000 -0.01609 -0.01620 -0.00052 D5 0.89737 0.00070 0.00000 0.02965 0.02940 0.92677 D6 -2.23439 0.00005 0.00000 0.02436 0.02423 -2.21017 D7 0.90448 -0.00010 0.00000 0.01628 0.01633 0.92081 D8 -2.23480 -0.00032 0.00000 0.01721 0.01704 -2.21776 D9 2.91947 0.00106 0.00000 0.03516 0.03543 2.95490 D10 0.91346 -0.00069 0.00000 0.01482 0.01484 0.92829 D11 3.08707 -0.00107 0.00000 -0.03057 -0.03066 3.05641 D12 -0.07082 -0.00002 0.00000 -0.02055 -0.02082 -0.09164 D13 -0.06392 -0.00045 0.00000 -0.02550 -0.02571 -0.08963 D14 3.06137 0.00061 0.00000 -0.01548 -0.01588 3.04550 D15 -0.00726 0.00047 0.00000 0.00436 0.00397 -0.00329 D16 3.13396 0.00130 0.00000 0.00482 0.00446 3.13842 D17 2.20801 0.00119 0.00000 -0.00567 -0.00617 2.20184 D18 -3.13180 -0.00064 0.00000 -0.00613 -0.00632 -3.13812 D19 0.00942 0.00019 0.00000 -0.00567 -0.00583 0.00359 D20 -0.91653 0.00008 0.00000 -0.01616 -0.01646 -0.93299 D21 1.70191 0.00150 0.00000 -0.01381 -0.01407 1.68784 D22 -1.43933 0.00072 0.00000 -0.01424 -0.01453 -1.45386 D23 -0.21886 -0.00017 0.00000 -0.00233 -0.00228 -0.22115 D24 -0.39684 -0.00032 0.00000 0.00297 0.00323 -0.39361 D25 1.83819 -0.00024 0.00000 -0.00428 -0.00433 1.83385 D26 -2.65307 0.00039 0.00000 0.00823 0.00833 -2.64474 D27 2.05359 0.00017 0.00000 -0.02268 -0.02291 2.03068 D28 -1.31423 0.00054 0.00000 -0.03843 -0.03766 -1.35189 D29 -1.32660 -0.00028 0.00000 -0.01191 -0.01137 -1.33797 D30 1.48035 0.00001 0.00000 0.00641 0.00615 1.48650 D31 2.19548 -0.00043 0.00000 -0.00962 -0.00909 2.18638 D32 -0.18318 0.00044 0.00000 -0.03546 -0.03466 -0.21784 D33 2.98490 -0.00013 0.00000 -0.05159 -0.05241 2.93250 D34 0.49788 -0.00036 0.00000 0.00880 0.00766 0.50554 D35 0.26392 -0.00034 0.00000 0.01176 0.01049 0.27441 D36 -2.88262 -0.00042 0.00000 0.01251 0.01133 -2.87129 D37 -2.90437 -0.00005 0.00000 -0.00543 -0.00517 -2.90954 D38 -3.13833 -0.00004 0.00000 -0.00247 -0.00234 -3.14067 D39 -0.00168 -0.00012 0.00000 -0.00173 -0.00150 -0.00319 D40 0.20896 0.00051 0.00000 0.01150 0.01368 0.22264 D41 -0.02500 0.00052 0.00000 0.01446 0.01650 -0.00849 D42 3.11165 0.00044 0.00000 0.01521 0.01734 3.12899 D43 -0.29852 0.00014 0.00000 0.00883 0.00857 -0.28995 D44 0.09649 -0.00050 0.00000 -0.00848 -0.00796 0.08853 D45 -3.04049 -0.00043 0.00000 -0.00919 -0.00876 -3.04925 Item Value Threshold Converged? Maximum Force 0.012315 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.100242 0.001800 NO RMS Displacement 0.022211 0.001200 NO Predicted change in Energy=-5.320032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960859 1.219659 -0.303455 2 6 0 -1.022370 0.421818 -0.817565 3 6 0 -0.289491 -0.559816 -0.038489 4 6 0 0.582248 -1.423724 -0.565351 5 1 0 -2.250199 1.189251 0.756334 6 1 0 -2.497852 1.957714 -0.913092 7 1 0 -0.756321 0.482835 -1.887586 8 1 0 -0.488319 -0.554936 1.047944 9 1 0 0.812385 -1.461483 -1.637179 10 1 0 1.123454 -2.152812 0.051418 11 6 0 2.072579 1.662541 2.319350 12 1 0 2.118558 2.613686 2.866559 13 1 0 1.171913 1.529257 1.703595 14 6 0 3.034761 0.754022 2.390624 15 1 0 2.991989 -0.197924 1.843776 16 1 0 3.938691 0.895968 2.998094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334773 0.000000 3 C 2.455648 1.451784 0.000000 4 C 3.677425 2.458544 1.335608 0.000000 5 H 1.098997 2.138615 2.745060 4.073971 0.000000 6 H 1.097609 2.131936 3.461177 4.587163 1.854414 7 H 2.122096 1.104288 2.173525 2.678627 3.117853 8 H 2.672797 2.172414 1.104488 2.122175 2.496287 9 H 4.081449 2.754073 2.140781 1.096907 4.704754 10 H 4.583938 3.462429 2.131228 1.097669 4.800816 11 C 4.831549 4.578028 4.009694 4.479689 4.620977 12 H 5.351069 5.314366 4.930428 5.517149 5.056491 13 H 3.733412 3.521015 3.087845 3.770400 3.567038 14 C 5.694831 5.182967 4.321737 4.415336 5.548975 15 H 5.581294 4.856120 3.800263 3.621234 5.530581 16 H 6.768286 6.276640 5.405337 5.417087 6.588920 6 7 8 9 10 6 H 0.000000 7 H 2.481499 0.000000 8 H 3.767931 3.125082 0.000000 9 H 4.813822 2.510760 3.118260 0.000000 10 H 5.562425 3.773583 2.478726 1.850962 0.000000 11 C 5.605769 5.205064 3.618270 5.196320 4.538862 12 H 6.002275 5.950407 4.488132 6.212628 5.624478 13 H 4.527450 4.208285 2.744105 4.498284 4.036046 14 C 6.555396 5.722668 3.991021 5.105940 4.192215 15 H 6.510411 5.332572 3.587945 4.297011 3.244312 16 H 7.606167 6.788497 5.050409 6.067712 5.089550 11 12 13 14 15 11 C 0.000000 12 H 1.098284 0.000000 13 H 1.099144 1.850569 0.000000 14 C 1.325247 2.127038 2.131478 0.000000 15 H 2.129041 3.116748 2.513062 1.098669 0.000000 16 H 2.128545 2.506141 3.119590 1.098298 1.850755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241298 -1.487681 -0.108486 2 6 0 -1.956783 -0.259879 0.331028 3 6 0 -1.077505 0.658896 -0.369257 4 6 0 -0.863581 1.919633 0.016266 5 1 0 -1.827795 -1.894524 -1.041915 6 1 0 -2.905988 -2.165602 0.442291 7 1 0 -2.389508 0.113980 1.275713 8 1 0 -0.571627 0.251363 -1.262509 9 1 0 -1.341729 2.364137 0.897739 10 1 0 -0.189797 2.589478 -0.533461 11 6 0 2.558789 -0.970184 0.079203 12 1 0 3.084832 -1.931301 0.155099 13 1 0 1.462951 -1.047260 0.042933 14 6 0 3.198700 0.189821 0.044815 15 1 0 2.675235 1.152853 -0.030214 16 1 0 4.293485 0.263245 0.092912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0610089 1.2742076 1.0039693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4132657643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001347 -0.000749 -0.001615 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739057469851E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304316 -0.000086091 0.000948425 2 6 0.000747079 -0.000514168 -0.000253164 3 6 0.000553879 0.000105507 -0.000329801 4 6 -0.001084347 0.000990300 0.000801018 5 1 -0.000016612 0.000097427 -0.000755559 6 1 -0.000046195 -0.000256343 0.000086667 7 1 -0.000171663 -0.000246858 -0.000119823 8 1 -0.000158033 -0.000183722 0.000078739 9 1 -0.000098491 0.000180022 -0.000571570 10 1 -0.000088019 0.000019909 0.000046368 11 6 -0.000477576 0.001137805 -0.000325427 12 1 -0.000391200 0.000189385 -0.000030913 13 1 0.000040319 -0.000362757 0.000370321 14 6 0.000644331 -0.000811060 -0.000228330 15 1 0.000273135 0.000169740 0.000186225 16 1 -0.000030923 -0.000429096 0.000096825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137805 RMS 0.000453279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597089 RMS 0.000309481 Search for a saddle point. Step number 96 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01957 -0.00065 0.00043 0.00578 0.00934 Eigenvalues --- 0.01475 0.01581 0.01801 0.01870 0.02046 Eigenvalues --- 0.02280 0.02399 0.02615 0.02934 0.03520 Eigenvalues --- 0.03692 0.03843 0.04736 0.05204 0.05386 Eigenvalues --- 0.06331 0.06364 0.06732 0.07985 0.09473 Eigenvalues --- 0.10882 0.12098 0.12314 0.19886 0.25301 Eigenvalues --- 0.26549 0.30219 0.34984 0.35431 0.36429 Eigenvalues --- 0.36632 0.36763 0.36864 0.46360 0.73130 Eigenvalues --- 0.75967 0.83266 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 0.45623 0.36873 0.33302 0.18879 0.18366 A18 D20 D17 D26 R14 1 -0.18362 -0.17602 -0.17415 0.15343 0.15003 RFO step: Lambda0=1.409319503D-05 Lambda=-7.23121353D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.06136875 RMS(Int)= 0.02013772 Iteration 2 RMS(Cart)= 0.00345066 RMS(Int)= 0.00082193 Iteration 3 RMS(Cart)= 0.00010089 RMS(Int)= 0.00081869 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00081869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52236 -0.00017 0.00000 -0.00064 -0.00064 2.52172 R2 2.07680 -0.00069 0.00000 -0.00593 -0.00589 2.07091 R3 2.07418 -0.00020 0.00000 -0.00046 -0.00046 2.07372 R4 7.05513 -0.00007 0.00000 0.19046 0.18909 7.24421 R5 2.74347 -0.00109 0.00000 -0.00477 -0.00469 2.73878 R6 2.08680 0.00006 0.00000 -0.00005 -0.00005 2.08675 R7 2.52393 -0.00160 0.00000 -0.00633 -0.00632 2.51761 R8 2.08718 0.00011 0.00000 0.00075 0.00075 2.08793 R9 2.07285 0.00055 0.00000 0.00046 0.00065 2.07350 R10 2.07429 -0.00003 0.00000 -0.00048 -0.00048 2.07381 R11 6.84314 0.00009 0.00000 0.12244 0.12248 6.96562 R12 8.73238 -0.00008 0.00000 0.04093 0.04099 8.77337 R13 6.74072 0.00008 0.00000 0.04091 0.04205 6.78277 R14 9.64883 0.00000 0.00000 0.11163 0.11178 9.76061 R15 2.07546 0.00013 0.00000 0.00280 0.00280 2.07826 R16 2.07708 -0.00019 0.00000 0.00739 0.00712 2.08420 R17 2.50435 0.00126 0.00000 0.00310 0.00304 2.50740 R18 2.07618 -0.00025 0.00000 -0.00190 -0.00192 2.07426 R19 2.07548 -0.00003 0.00000 0.00143 0.00143 2.07691 A1 2.14123 0.00017 0.00000 0.00915 0.00812 2.14935 A2 2.13174 -0.00007 0.00000 -0.01795 -0.01879 2.11295 A3 1.23093 0.00006 0.00000 0.03367 0.03392 1.26486 A4 2.01021 -0.00010 0.00000 0.00883 0.01066 2.02087 A5 2.28281 0.00011 0.00000 0.05718 0.05599 2.33880 A6 2.15605 -0.00052 0.00000 -0.02416 -0.02544 2.13061 A7 2.10550 0.00031 0.00000 0.01198 0.01260 2.11810 A8 2.02164 0.00021 0.00000 0.01216 0.01280 2.03444 A9 2.15935 -0.00078 0.00000 -0.02410 -0.02294 2.13641 A10 2.01972 0.00044 0.00000 0.01336 0.01276 2.03248 A11 2.10410 0.00034 0.00000 0.01078 0.01019 2.11429 A12 2.14678 -0.00008 0.00000 -0.00492 -0.00461 2.14217 A13 2.12915 -0.00001 0.00000 0.00748 0.00717 2.13632 A14 1.52372 0.00022 0.00000 0.03425 0.03390 1.55762 A15 2.00726 0.00010 0.00000 -0.00256 -0.00256 2.00469 A16 2.12011 -0.00004 0.00000 0.00666 0.00677 2.12688 A17 1.07347 -0.00011 0.00000 -0.04540 -0.04575 1.02773 A18 1.64793 0.00001 0.00000 0.07997 0.08016 1.72809 A19 0.80317 0.00000 0.00000 -0.00958 -0.00976 0.79341 A20 1.87171 -0.00019 0.00000 -0.02811 -0.02684 1.84486 A21 2.24870 -0.00030 0.00000 0.01546 0.01410 2.26280 A22 2.00252 -0.00015 0.00000 -0.00419 -0.00567 1.99686 A23 2.13709 0.00051 0.00000 0.01224 0.01220 2.14929 A24 2.14353 -0.00035 0.00000 -0.00802 -0.00651 2.13702 A25 3.09291 -0.00008 0.00000 -0.01771 -0.01763 3.07528 A26 1.50979 -0.00030 0.00000 -0.02064 -0.02033 1.48945 A27 0.66722 0.00015 0.00000 0.01194 0.01203 0.67925 A28 2.58795 0.00000 0.00000 0.02572 0.02588 2.61383 A29 2.14000 -0.00013 0.00000 -0.00064 -0.00049 2.13951 A30 2.13969 0.00032 0.00000 0.00026 -0.00024 2.13945 A31 2.00349 -0.00019 0.00000 0.00037 0.00070 2.00419 A32 2.27882 -0.00015 0.00000 -0.01986 -0.01978 2.25905 D1 -0.00195 -0.00004 0.00000 -0.00893 -0.00866 -0.01061 D2 -3.13888 -0.00019 0.00000 -0.00258 -0.00267 -3.14156 D3 3.13642 0.00014 0.00000 0.00095 0.00081 3.13723 D4 -0.00052 -0.00002 0.00000 0.00730 0.00680 0.00628 D5 0.92677 -0.00002 0.00000 -0.08364 -0.08146 0.84531 D6 -2.21017 -0.00017 0.00000 -0.07728 -0.07547 -2.28564 D7 0.92081 0.00003 0.00000 -0.02806 -0.02984 0.89097 D8 -2.21776 -0.00013 0.00000 -0.03726 -0.03881 -2.25657 D9 2.95490 -0.00005 0.00000 0.26092 0.26241 -3.06588 D10 0.92829 -0.00001 0.00000 0.25643 0.25457 1.18286 D11 3.05641 -0.00016 0.00000 0.07713 0.07718 3.13359 D12 -0.09164 0.00006 0.00000 0.08578 0.08630 -0.00535 D13 -0.08963 -0.00001 0.00000 0.07107 0.07147 -0.01816 D14 3.04550 0.00021 0.00000 0.07972 0.08058 3.12608 D15 -0.00329 0.00011 0.00000 0.01893 0.01969 0.01640 D16 3.13842 0.00023 0.00000 0.01712 0.01786 -3.12690 D17 2.20184 0.00019 0.00000 0.05172 0.05298 2.25483 D18 -3.13812 -0.00012 0.00000 0.00988 0.01015 -3.12797 D19 0.00359 0.00001 0.00000 0.00807 0.00833 0.01192 D20 -0.93299 -0.00004 0.00000 0.04267 0.04345 -0.88954 D21 1.68784 0.00021 0.00000 0.05145 0.05207 1.73991 D22 -1.45386 0.00009 0.00000 0.05315 0.05377 -1.40009 D23 -0.22115 -0.00001 0.00000 -0.00096 -0.00076 -0.22191 D24 -0.39361 -0.00010 0.00000 0.01346 0.01253 -0.38108 D25 1.83385 -0.00006 0.00000 0.03532 0.03561 1.86946 D26 -2.64474 0.00002 0.00000 0.00669 0.00626 -2.63848 D27 2.03068 0.00002 0.00000 0.06733 0.06818 2.09886 D28 -1.35189 0.00016 0.00000 0.06592 0.06620 -1.28569 D29 -1.33797 -0.00014 0.00000 0.00862 0.00812 -1.32985 D30 1.48650 -0.00005 0.00000 0.04515 0.04537 1.53188 D31 2.18638 -0.00025 0.00000 -0.00533 -0.00646 2.17992 D32 -0.21784 0.00002 0.00000 -0.22779 -0.22849 -0.44634 D33 2.93250 -0.00006 0.00000 -0.23184 -0.23103 2.70147 D34 0.50554 -0.00009 0.00000 -0.01225 -0.01217 0.49337 D35 0.27441 -0.00006 0.00000 0.01047 0.01153 0.28594 D36 -2.87129 -0.00008 0.00000 0.00599 0.00627 -2.86502 D37 -2.90954 -0.00004 0.00000 -0.01849 -0.01895 -2.92848 D38 -3.14067 0.00000 0.00000 0.00423 0.00476 -3.13591 D39 -0.00319 -0.00002 0.00000 -0.00026 -0.00050 -0.00369 D40 0.22264 0.00004 0.00000 -0.01423 -0.01629 0.20635 D41 -0.00849 0.00008 0.00000 0.00849 0.00741 -0.00108 D42 3.12899 0.00006 0.00000 0.00401 0.00216 3.13114 D43 -0.28995 -0.00003 0.00000 0.01196 0.01189 -0.27806 D44 0.08853 -0.00018 0.00000 -0.03296 -0.03373 0.05480 D45 -3.04925 -0.00016 0.00000 -0.02880 -0.02885 -3.07810 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.247329 0.001800 NO RMS Displacement 0.061410 0.001200 NO Predicted change in Energy=-2.715180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985732 1.211772 -0.334781 2 6 0 -1.087714 0.378991 -0.864649 3 6 0 -0.317997 -0.541441 -0.051741 4 6 0 0.573718 -1.381856 -0.574682 5 1 0 -2.207800 1.250164 0.737675 6 1 0 -2.556591 1.904870 -0.965612 7 1 0 -0.887201 0.365281 -1.950466 8 1 0 -0.509209 -0.515512 1.036161 9 1 0 0.793266 -1.421055 -1.649028 10 1 0 1.146761 -2.088151 0.039391 11 6 0 2.122200 1.655175 2.362920 12 1 0 2.143752 2.603488 2.919452 13 1 0 1.232265 1.520909 1.725422 14 6 0 3.085856 0.746386 2.440520 15 1 0 3.057394 -0.195014 1.876784 16 1 0 3.978200 0.882048 3.067606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334437 0.000000 3 C 2.436229 1.449302 0.000000 4 C 3.651746 2.438241 1.332261 0.000000 5 H 1.095878 2.140322 2.721099 4.048043 0.000000 6 H 1.097365 2.120401 3.439607 4.555681 1.857816 7 H 2.129262 1.104260 2.179746 2.660743 3.122995 8 H 2.653887 2.178964 1.104883 2.125582 2.468181 9 H 4.047451 2.719099 2.135404 1.097250 4.673132 10 H 4.565305 3.449196 2.132166 1.097413 4.783830 11 C 4.934502 4.727515 4.075570 4.500096 4.642667 12 H 5.438708 5.450705 4.977828 5.527834 5.052489 13 H 3.833473 3.659884 3.132876 3.761677 3.589290 14 C 5.799991 5.336460 4.410904 4.464493 5.583571 15 H 5.683589 5.002685 3.902881 3.686045 5.577488 16 H 6.874114 6.432665 5.496722 5.475584 6.620475 6 7 8 9 10 6 H 0.000000 7 H 2.475305 0.000000 8 H 3.749282 3.136656 0.000000 9 H 4.769735 2.470998 3.118764 0.000000 10 H 5.537965 3.757108 2.491782 1.849522 0.000000 11 C 5.747396 5.415314 3.660122 5.227330 4.512511 12 H 6.137997 6.157301 4.507012 6.236326 5.594660 13 H 4.663102 4.397701 2.766736 4.498309 3.984385 14 C 6.691863 5.933901 4.060678 5.165091 4.190478 15 H 6.633668 5.524636 3.678318 4.365867 3.257376 16 H 7.747031 7.008582 5.120233 6.139602 5.099923 11 12 13 14 15 11 C 0.000000 12 H 1.099769 0.000000 13 H 1.102912 1.851619 0.000000 14 C 1.326858 2.136765 2.132381 0.000000 15 H 2.129346 3.123061 2.509660 1.097653 0.000000 16 H 2.130502 2.520021 3.122460 1.099053 1.850946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282455 -1.475210 -0.094096 2 6 0 -2.042595 -0.225758 0.308471 3 6 0 -1.098069 0.635119 -0.375077 4 6 0 -0.860112 1.886357 0.015692 5 1 0 -1.795004 -1.928260 -0.964778 6 1 0 -2.998301 -2.114100 0.438440 7 1 0 -2.550941 0.201249 1.190878 8 1 0 -0.579263 0.200902 -1.248610 9 1 0 -1.350799 2.339623 0.886170 10 1 0 -0.154910 2.542570 -0.510037 11 6 0 2.621947 -0.963296 0.090563 12 1 0 3.130769 -1.935828 0.159651 13 1 0 1.520960 -1.025291 0.070610 14 6 0 3.270739 0.193118 0.042330 15 1 0 2.753277 1.159047 -0.021354 16 1 0 4.367476 0.258103 0.071725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1862586 1.2173279 0.9730623 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0502720484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004434 0.001353 0.001019 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740526463960E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001793945 0.001754867 -0.004410183 2 6 -0.000696901 0.002143774 0.003079125 3 6 0.000323909 -0.001049331 -0.000201688 4 6 0.003804747 -0.003766758 0.000037062 5 1 -0.000200724 0.000310854 0.000761150 6 1 -0.001132354 0.000977500 0.001071936 7 1 -0.000377721 -0.000158721 0.000724457 8 1 -0.000048586 0.000012002 -0.000770639 9 1 -0.000124446 -0.000324680 -0.000719618 10 1 0.000221247 0.000203474 0.000378210 11 6 -0.001486784 -0.000340336 -0.001473901 12 1 0.000392181 -0.001367641 -0.000390610 13 1 0.001927176 0.000069482 0.001633144 14 6 -0.000399544 0.002408248 0.000393158 15 1 0.000113547 -0.000392402 0.000067095 16 1 -0.000521801 -0.000480331 -0.000178698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004410183 RMS 0.001416926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004639409 RMS 0.001105137 Search for a saddle point. Step number 97 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02022 -0.00129 0.00039 0.00590 0.00938 Eigenvalues --- 0.01478 0.01575 0.01797 0.01896 0.02089 Eigenvalues --- 0.02294 0.02408 0.02608 0.02976 0.03593 Eigenvalues --- 0.03694 0.03819 0.04711 0.05225 0.05329 Eigenvalues --- 0.06360 0.06423 0.06685 0.08005 0.09778 Eigenvalues --- 0.11056 0.12110 0.12314 0.20129 0.25368 Eigenvalues --- 0.26512 0.30340 0.35004 0.35429 0.36433 Eigenvalues --- 0.36628 0.36774 0.36862 0.46305 0.73405 Eigenvalues --- 0.76140 0.83289 Eigenvectors required to have negative eigenvalues: R13 R11 R12 R14 D32 1 -0.45817 -0.38910 -0.32263 -0.18013 0.17688 D6 D5 D20 A18 D26 1 -0.16536 -0.16078 0.15892 0.15681 -0.15475 RFO step: Lambda0=1.697947911D-04 Lambda=-1.91010341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.07205708 RMS(Int)= 0.01252317 Iteration 2 RMS(Cart)= 0.00491267 RMS(Int)= 0.00153525 Iteration 3 RMS(Cart)= 0.00009422 RMS(Int)= 0.00153331 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00153331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52172 0.00237 0.00000 0.00476 0.00482 2.52654 R2 2.07091 0.00042 0.00000 0.00181 0.00231 2.07322 R3 2.07372 0.00059 0.00000 -0.00046 -0.00046 2.07326 R4 7.24421 0.00048 0.00000 0.14083 0.13829 7.38250 R5 2.73878 0.00427 0.00000 0.01106 0.01128 2.75006 R6 2.08675 -0.00078 0.00000 -0.00020 -0.00020 2.08655 R7 2.51761 0.00464 0.00000 0.01075 0.01089 2.52850 R8 2.08793 -0.00075 0.00000 -0.00014 -0.00014 2.08779 R9 2.07350 0.00034 0.00000 0.00318 0.00385 2.07735 R10 2.07381 0.00020 0.00000 0.00112 0.00112 2.07493 R11 6.96562 -0.00049 0.00000 0.03312 0.03461 7.00022 R12 8.77337 -0.00070 0.00000 -0.08579 -0.08550 8.68787 R13 6.78277 0.00074 0.00000 -0.06024 -0.05890 6.72388 R14 9.76061 0.00033 0.00000 0.05413 0.05347 9.81408 R15 2.07826 -0.00137 0.00000 -0.00410 -0.00410 2.07416 R16 2.08420 -0.00134 0.00000 -0.01565 -0.01687 2.06733 R17 2.50740 -0.00108 0.00000 -0.00886 -0.00907 2.49832 R18 2.07426 0.00009 0.00000 0.00173 0.00305 2.07732 R19 2.07691 -0.00058 0.00000 -0.00227 -0.00227 2.07464 A1 2.14935 -0.00095 0.00000 -0.01779 -0.02099 2.12837 A2 2.11295 0.00177 0.00000 0.04381 0.04140 2.15435 A3 1.26486 -0.00102 0.00000 0.01184 0.01017 1.27503 A4 2.02087 -0.00081 0.00000 -0.02598 -0.02040 2.00047 A5 2.33880 0.00009 0.00000 0.08309 0.07840 2.41720 A6 2.13061 0.00382 0.00000 0.05020 0.04858 2.17919 A7 2.11810 -0.00196 0.00000 -0.02472 -0.02393 2.09417 A8 2.03444 -0.00186 0.00000 -0.02539 -0.02461 2.00983 A9 2.13641 0.00384 0.00000 0.05686 0.05826 2.19467 A10 2.03248 -0.00207 0.00000 -0.02931 -0.03001 2.00248 A11 2.11429 -0.00177 0.00000 -0.02755 -0.02825 2.08603 A12 2.14217 0.00031 0.00000 0.01698 0.01572 2.15789 A13 2.13632 -0.00039 0.00000 -0.01796 -0.01837 2.11795 A14 1.55762 -0.00088 0.00000 0.03990 0.03826 1.59588 A15 2.00469 0.00008 0.00000 0.00099 0.00265 2.00734 A16 2.12688 0.00034 0.00000 0.03572 0.03378 2.16067 A17 1.02773 0.00013 0.00000 -0.09782 -0.09667 0.93106 A18 1.72809 -0.00018 0.00000 0.10708 0.10688 1.83498 A19 0.79341 -0.00034 0.00000 -0.04154 -0.04010 0.75331 A20 1.84486 -0.00021 0.00000 -0.02966 -0.02803 1.81684 A21 2.26280 0.00131 0.00000 0.04345 0.04119 2.30399 A22 1.99686 0.00007 0.00000 -0.00305 -0.00470 1.99216 A23 2.14929 -0.00118 0.00000 -0.01551 -0.01496 2.13433 A24 2.13702 0.00110 0.00000 0.01858 0.01966 2.15668 A25 3.07528 -0.00025 0.00000 -0.02002 -0.02069 3.05459 A26 1.48945 0.00093 0.00000 -0.01246 -0.01244 1.47701 A27 0.67925 0.00000 0.00000 0.02295 0.02268 0.70193 A28 2.61383 -0.00053 0.00000 0.01683 0.01688 2.63071 A29 2.13951 0.00086 0.00000 0.01237 0.01224 2.15175 A30 2.13945 -0.00036 0.00000 0.00072 0.00052 2.13997 A31 2.00419 -0.00050 0.00000 -0.01300 -0.01272 1.99147 A32 2.25905 -0.00003 0.00000 -0.04036 -0.03954 2.21951 D1 -0.01061 0.00008 0.00000 0.01427 0.01237 0.00176 D2 -3.14156 0.00005 0.00000 0.00392 0.00261 -3.13894 D3 3.13723 -0.00016 0.00000 0.00738 0.00619 -3.13976 D4 0.00628 -0.00019 0.00000 -0.00297 -0.00356 0.00272 D5 0.84531 0.00008 0.00000 -0.10101 -0.10125 0.74406 D6 -2.28564 0.00006 0.00000 -0.11137 -0.11101 -2.39664 D7 0.89097 -0.00043 0.00000 -0.07334 -0.07711 0.81385 D8 -2.25657 -0.00020 0.00000 -0.06656 -0.07124 -2.32781 D9 -3.06588 0.00079 0.00000 0.25059 0.25190 -2.81398 D10 1.18286 -0.00075 0.00000 0.16773 0.16300 1.34587 D11 3.13359 0.00043 0.00000 0.08699 0.08679 -3.06281 D12 -0.00535 0.00000 0.00000 0.08814 0.08785 0.08250 D13 -0.01816 0.00045 0.00000 0.09686 0.09610 0.07794 D14 3.12608 0.00002 0.00000 0.09800 0.09716 -3.05994 D15 0.01640 -0.00031 0.00000 -0.00387 -0.00486 0.01153 D16 -3.12690 -0.00077 0.00000 -0.00183 -0.00170 -3.12861 D17 2.25483 -0.00043 0.00000 0.08263 0.08215 2.33698 D18 -3.12797 0.00014 0.00000 -0.00506 -0.00597 -3.13394 D19 0.01192 -0.00033 0.00000 -0.00302 -0.00281 0.00911 D20 -0.88954 0.00002 0.00000 0.08144 0.08105 -0.80849 D21 1.73991 -0.00079 0.00000 0.09913 0.10085 1.84077 D22 -1.40009 -0.00036 0.00000 0.09725 0.09790 -1.30219 D23 -0.22191 -0.00007 0.00000 -0.01117 -0.01063 -0.23254 D24 -0.38108 0.00027 0.00000 -0.00594 -0.00794 -0.38902 D25 1.86946 0.00014 0.00000 0.06447 0.06500 1.93446 D26 -2.63848 0.00015 0.00000 -0.00153 -0.00293 -2.64141 D27 2.09886 0.00031 0.00000 0.09608 0.09867 2.19753 D28 -1.28569 -0.00026 0.00000 0.08348 0.08569 -1.20000 D29 -1.32985 0.00033 0.00000 0.05802 0.05765 -1.27220 D30 1.53188 0.00007 0.00000 0.07201 0.07203 1.60391 D31 2.17992 0.00000 0.00000 0.04039 0.03974 2.21967 D32 -0.44634 0.00004 0.00000 -0.19811 -0.20005 -0.64639 D33 2.70147 0.00006 0.00000 -0.20074 -0.20183 2.49964 D34 0.49337 0.00060 0.00000 -0.00360 -0.00350 0.48987 D35 0.28594 0.00029 0.00000 -0.00100 -0.00015 0.28579 D36 -2.86502 0.00064 0.00000 0.01272 0.01277 -2.85225 D37 -2.92848 0.00014 0.00000 -0.01772 -0.01793 -2.94641 D38 -3.13591 -0.00017 0.00000 -0.01512 -0.01458 3.13269 D39 -0.00369 0.00018 0.00000 -0.00140 -0.00166 -0.00535 D40 0.20635 0.00013 0.00000 -0.01480 -0.01596 0.19039 D41 -0.00108 -0.00018 0.00000 -0.01220 -0.01261 -0.01369 D42 3.13114 0.00016 0.00000 0.00152 0.00031 3.13146 D43 -0.27806 0.00004 0.00000 0.02126 0.02062 -0.25744 D44 0.05480 0.00057 0.00000 0.00682 0.00558 0.06038 D45 -3.07810 0.00025 0.00000 -0.00598 -0.00640 -3.08449 Item Value Threshold Converged? Maximum Force 0.004639 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.345445 0.001800 NO RMS Displacement 0.071143 0.001200 NO Predicted change in Energy=-1.113210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024705 1.240057 -0.363985 2 6 0 -1.165086 0.354260 -0.877756 3 6 0 -0.305228 -0.520760 -0.094942 4 6 0 0.620527 -1.351772 -0.587595 5 1 0 -2.143343 1.373255 0.718518 6 1 0 -2.663813 1.887767 -0.976921 7 1 0 -1.070003 0.248673 -1.972730 8 1 0 -0.463314 -0.467817 0.997218 9 1 0 0.838586 -1.453431 -1.660230 10 1 0 1.223083 -1.990882 0.071253 11 6 0 2.138493 1.624185 2.373576 12 1 0 2.151175 2.563688 2.940935 13 1 0 1.267823 1.506874 1.721679 14 6 0 3.101719 0.724416 2.475766 15 1 0 3.101630 -0.225044 1.921765 16 1 0 3.973624 0.862585 3.128426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336989 0.000000 3 C 2.475775 1.455271 0.000000 4 C 3.710098 2.486595 1.338025 0.000000 5 H 1.097101 2.131532 2.761826 4.095203 0.000000 6 H 1.097123 2.146546 3.484510 4.629587 1.846653 7 H 2.117157 1.104154 2.168639 2.708859 3.107983 8 H 2.684707 2.164214 1.104811 2.113698 2.507932 9 H 4.139271 2.809754 2.151351 1.099286 4.747684 10 H 4.601795 3.479032 2.127114 1.098005 4.803041 11 C 4.997401 4.805987 4.082419 4.464200 4.597424 12 H 5.487483 5.519199 4.976372 5.488555 4.979874 13 H 3.906652 3.742277 3.144186 3.731434 3.558123 14 C 5.883052 5.439555 4.445930 4.455452 5.569523 15 H 5.800903 5.135930 3.970042 3.704359 5.613564 16 H 6.951214 6.535613 5.532840 5.473157 6.594371 6 7 8 9 10 6 H 0.000000 7 H 2.493691 0.000000 8 H 3.779974 3.114807 0.000000 9 H 4.888488 2.576340 3.119039 0.000000 10 H 5.590219 3.801541 2.453787 1.853300 0.000000 11 C 5.861523 5.574662 3.611127 5.237659 4.382622 12 H 6.244243 6.315012 4.450125 6.247468 5.462649 13 H 4.783857 4.549413 2.724167 4.514971 3.867843 14 C 6.820249 6.117084 4.039429 5.193385 4.084581 15 H 6.790190 5.726606 3.690874 4.411461 3.173565 16 H 7.871495 7.199782 5.098866 6.174432 5.005402 11 12 13 14 15 11 C 0.000000 12 H 1.097598 0.000000 13 H 1.093983 1.839497 0.000000 14 C 1.322056 2.121989 2.131680 0.000000 15 H 2.133404 3.117547 2.530301 1.099269 0.000000 16 H 2.125450 2.500046 3.116954 1.097850 1.843730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343555 -1.471324 -0.074659 2 6 0 -2.114378 -0.195902 0.254456 3 6 0 -1.092983 0.647866 -0.347725 4 6 0 -0.791488 1.897056 0.025015 5 1 0 -1.756874 -1.986364 -0.845484 6 1 0 -3.122068 -2.086070 0.394044 7 1 0 -2.723043 0.290000 1.037133 8 1 0 -0.542727 0.181701 -1.184694 9 1 0 -1.290113 2.423026 0.851548 10 1 0 -0.012235 2.474454 -0.489759 11 6 0 2.625809 -0.974303 0.105372 12 1 0 3.116960 -1.953322 0.176179 13 1 0 1.532820 -1.020917 0.106390 14 6 0 3.309257 0.154959 0.031236 15 1 0 2.834630 1.143287 -0.048313 16 1 0 4.406679 0.184088 0.040790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2126945 1.1904082 0.9519660 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.6710677669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003884 0.001754 0.007249 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.743688848425E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004360255 -0.004630168 0.002766658 2 6 0.002613644 -0.001709597 -0.003135622 3 6 -0.001600783 0.001399560 0.000503801 4 6 -0.005394355 0.004815618 -0.001237162 5 1 -0.000514860 0.000436947 0.001196046 6 1 0.001159774 -0.001161606 -0.001391782 7 1 0.000187945 -0.000121130 -0.000785541 8 1 0.000053711 0.000139181 0.001002648 9 1 -0.001168964 0.000705340 0.001332808 10 1 0.000306395 0.000240695 -0.000289033 11 6 -0.001487090 0.004291889 0.001243400 12 1 0.000043981 0.001203489 0.000499760 13 1 -0.002391930 -0.001630033 -0.002080078 14 6 0.003882770 -0.004942697 0.000164938 15 1 -0.000528759 0.000850786 -0.000348021 16 1 0.000478266 0.000111728 0.000557180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394355 RMS 0.002122137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007618203 RMS 0.001828909 Search for a saddle point. Step number 98 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02344 -0.00307 0.00042 0.00609 0.00961 Eigenvalues --- 0.01487 0.01596 0.01800 0.01917 0.02125 Eigenvalues --- 0.02352 0.02420 0.02644 0.03014 0.03568 Eigenvalues --- 0.03699 0.04021 0.04606 0.05283 0.05373 Eigenvalues --- 0.06339 0.06413 0.06707 0.08000 0.10041 Eigenvalues --- 0.11687 0.12208 0.12340 0.20324 0.25440 Eigenvalues --- 0.26271 0.30300 0.35068 0.35425 0.36439 Eigenvalues --- 0.36620 0.36776 0.36854 0.46456 0.73668 Eigenvalues --- 0.76301 0.83328 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 -0.43613 -0.32572 -0.30373 -0.20258 -0.19513 A18 D20 D28 D17 D27 1 0.19390 0.18399 0.18176 0.17647 0.16916 RFO step: Lambda0=6.221484116D-04 Lambda=-3.60703871D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.03728816 RMS(Int)= 0.00973976 Iteration 2 RMS(Cart)= 0.00200137 RMS(Int)= 0.00054346 Iteration 3 RMS(Cart)= 0.00003405 RMS(Int)= 0.00054284 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00054284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52654 -0.00511 0.00000 -0.00636 -0.00648 2.52006 R2 2.07322 0.00180 0.00000 0.00445 0.00440 2.07762 R3 2.07326 -0.00058 0.00000 0.00076 0.00076 2.07402 R4 7.38250 -0.00087 0.00000 0.13515 0.13534 7.51784 R5 2.75006 -0.00762 0.00000 -0.00857 -0.00886 2.74120 R6 2.08655 0.00081 0.00000 0.00053 0.00053 2.08708 R7 2.52850 -0.00707 0.00000 -0.00490 -0.00503 2.52347 R8 2.08779 0.00099 0.00000 0.00031 0.00031 2.08810 R9 2.07735 -0.00112 0.00000 -0.00510 -0.00493 2.07242 R10 2.07493 -0.00015 0.00000 0.00029 0.00029 2.07521 R11 7.00022 0.00068 0.00000 0.13049 0.13026 7.13049 R12 8.68787 0.00083 0.00000 0.11163 0.11182 8.79969 R13 6.72388 -0.00078 0.00000 0.11801 0.11793 6.84181 R14 9.81408 -0.00031 0.00000 0.12760 0.12758 9.94166 R15 2.07416 0.00129 0.00000 0.00377 0.00377 2.07793 R16 2.06733 0.00172 0.00000 0.00688 0.00700 2.07433 R17 2.49832 0.00472 0.00000 0.00588 0.00612 2.50444 R18 2.07732 -0.00034 0.00000 -0.00262 -0.00281 2.07450 R19 2.07464 0.00073 0.00000 0.00262 0.00262 2.07726 A1 2.12837 0.00132 0.00000 0.02031 0.02038 2.14875 A2 2.15435 -0.00202 0.00000 -0.03473 -0.03506 2.11929 A3 1.27503 0.00107 0.00000 0.01467 0.01557 1.29060 A4 2.00047 0.00071 0.00000 0.01442 0.01467 2.01513 A5 2.41720 -0.00006 0.00000 0.00632 0.00547 2.42266 A6 2.17919 -0.00513 0.00000 -0.04069 -0.04059 2.13860 A7 2.09417 0.00268 0.00000 0.01974 0.01969 2.11386 A8 2.00983 0.00244 0.00000 0.02095 0.02090 2.03073 A9 2.19467 -0.00655 0.00000 -0.04486 -0.04476 2.14991 A10 2.00248 0.00336 0.00000 0.02345 0.02340 2.02587 A11 2.08603 0.00319 0.00000 0.02143 0.02137 2.10740 A12 2.15789 -0.00084 0.00000 -0.00858 -0.00827 2.14962 A13 2.11795 0.00062 0.00000 0.00922 0.00898 2.12693 A14 1.59588 0.00141 0.00000 0.00779 0.00758 1.60346 A15 2.00734 0.00022 0.00000 -0.00063 -0.00071 2.00663 A16 2.16067 -0.00005 0.00000 0.00526 0.00547 2.16614 A17 0.93106 -0.00070 0.00000 -0.01207 -0.01224 0.91882 A18 1.83498 -0.00041 0.00000 0.01499 0.01485 1.84983 A19 0.75331 0.00020 0.00000 -0.00425 -0.00450 0.74882 A20 1.81684 0.00065 0.00000 -0.00339 -0.00198 1.81486 A21 2.30399 -0.00189 0.00000 -0.00656 -0.00762 2.29637 A22 1.99216 0.00059 0.00000 0.00648 0.00447 1.99663 A23 2.13433 0.00136 0.00000 0.00865 0.00813 2.14246 A24 2.15668 -0.00195 0.00000 -0.01516 -0.01270 2.14398 A25 3.05459 0.00022 0.00000 -0.02316 -0.02280 3.03179 A26 1.47701 -0.00197 0.00000 -0.01588 -0.01493 1.46208 A27 0.70193 -0.00008 0.00000 0.00253 0.00261 0.70454 A28 2.63071 0.00093 0.00000 0.02305 0.02281 2.65352 A29 2.15175 -0.00187 0.00000 -0.00389 -0.00360 2.14814 A30 2.13997 0.00101 0.00000 -0.00409 -0.00479 2.13518 A31 1.99147 0.00085 0.00000 0.00804 0.00826 1.99973 A32 2.21951 0.00021 0.00000 -0.00303 -0.00311 2.21640 D1 0.00176 0.00026 0.00000 0.00531 0.00559 0.00735 D2 -3.13894 -0.00025 0.00000 0.00388 0.00386 -3.13508 D3 -3.13976 0.00049 0.00000 -0.00025 0.00011 -3.13965 D4 0.00272 -0.00001 0.00000 -0.00167 -0.00162 0.00110 D5 0.74406 0.00042 0.00000 -0.00812 -0.00711 0.73695 D6 -2.39664 -0.00009 0.00000 -0.00954 -0.00883 -2.40548 D7 0.81385 0.00042 0.00000 -0.01001 -0.01033 0.80352 D8 -2.32781 0.00020 0.00000 -0.00491 -0.00515 -2.33296 D9 -2.81398 -0.00086 0.00000 0.19032 0.19022 -2.62376 D10 1.34587 0.00107 0.00000 0.22517 0.22490 1.57076 D11 -3.06281 -0.00098 0.00000 0.01703 0.01701 -3.04580 D12 0.08250 -0.00045 0.00000 0.01035 0.01058 0.09308 D13 0.07794 -0.00050 0.00000 0.01839 0.01866 0.09659 D14 -3.05994 0.00004 0.00000 0.01171 0.01223 -3.04772 D15 0.01153 0.00011 0.00000 -0.00345 -0.00301 0.00853 D16 -3.12861 0.00072 0.00000 -0.00877 -0.00843 -3.13704 D17 2.33698 0.00081 0.00000 0.00540 0.00608 2.34306 D18 -3.13394 -0.00045 0.00000 0.00351 0.00371 -3.13023 D19 0.00911 0.00016 0.00000 -0.00180 -0.00171 0.00739 D20 -0.80849 0.00025 0.00000 0.01237 0.01280 -0.79569 D21 1.84077 0.00141 0.00000 0.01247 0.01262 1.85339 D22 -1.30219 0.00084 0.00000 0.01748 0.01771 -1.28448 D23 -0.23254 0.00009 0.00000 0.00337 0.00333 -0.22920 D24 -0.38902 -0.00050 0.00000 0.01880 0.01866 -0.37036 D25 1.93446 -0.00035 0.00000 0.01783 0.01811 1.95257 D26 -2.64141 -0.00042 0.00000 0.00657 0.00636 -2.63505 D27 2.19753 -0.00003 0.00000 0.02599 0.02640 2.22393 D28 -1.20000 0.00080 0.00000 0.02164 0.02144 -1.17856 D29 -1.27220 -0.00091 0.00000 -0.02090 -0.02124 -1.29344 D30 1.60391 -0.00025 0.00000 0.02501 0.02522 1.62913 D31 2.21967 -0.00061 0.00000 -0.02803 -0.02887 2.19079 D32 -0.64639 0.00003 0.00000 -0.19235 -0.19271 -0.83910 D33 2.49964 0.00028 0.00000 -0.18236 -0.18174 2.31790 D34 0.48987 -0.00095 0.00000 -0.00579 -0.00554 0.48433 D35 0.28579 -0.00017 0.00000 0.02906 0.02979 0.31558 D36 -2.85225 -0.00092 0.00000 0.00706 0.00743 -2.84482 D37 -2.94641 -0.00020 0.00000 -0.01276 -0.01305 -2.95947 D38 3.13269 0.00058 0.00000 0.02209 0.02227 -3.12822 D39 -0.00535 -0.00017 0.00000 0.00010 -0.00009 -0.00543 D40 0.19039 -0.00047 0.00000 -0.02356 -0.02495 0.16544 D41 -0.01369 0.00031 0.00000 0.01130 0.01038 -0.00331 D42 3.13146 -0.00043 0.00000 -0.01070 -0.01198 3.11948 D43 -0.25744 0.00007 0.00000 0.00757 0.00755 -0.24989 D44 0.06038 -0.00120 0.00000 -0.04930 -0.04954 0.01084 D45 -3.08449 -0.00051 0.00000 -0.02902 -0.02879 -3.11328 Item Value Threshold Converged? Maximum Force 0.007618 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.102138 0.001800 NO RMS Displacement 0.037505 0.001200 NO Predicted change in Energy=-1.386245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.035383 1.215540 -0.382174 2 6 0 -1.188269 0.329352 -0.907005 3 6 0 -0.339535 -0.517067 -0.090049 4 6 0 0.587655 -1.331761 -0.599741 5 1 0 -2.146132 1.372408 0.700358 6 1 0 -2.670668 1.845750 -1.017636 7 1 0 -1.099370 0.203152 -2.000596 8 1 0 -0.497206 -0.453686 1.001780 9 1 0 0.784537 -1.418242 -1.675129 10 1 0 1.215857 -1.966718 0.039116 11 6 0 2.178380 1.632816 2.407597 12 1 0 2.182254 2.572125 2.979252 13 1 0 1.321466 1.517056 1.731421 14 6 0 3.138260 0.725150 2.513297 15 1 0 3.146023 -0.208696 1.936242 16 1 0 4.003298 0.858876 3.178242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333558 0.000000 3 C 2.441959 1.450583 0.000000 4 C 3.662841 2.451043 1.335362 0.000000 5 H 1.099430 2.142213 2.731053 4.059110 0.000000 6 H 1.097526 2.123490 3.446375 4.570326 1.857604 7 H 2.126109 1.104433 2.178590 2.676641 3.123783 8 H 2.658502 2.175816 1.104975 2.124338 2.478795 9 H 4.069458 2.745189 2.141992 1.096677 4.692492 10 H 4.568896 3.456429 2.130121 1.098156 4.784346 11 C 5.070773 4.901013 4.147304 4.512561 4.656595 12 H 5.561292 5.611902 5.032210 5.531027 5.036627 13 H 3.978270 3.830235 3.195987 3.753472 3.620532 14 C 5.949018 5.529373 4.518359 4.519676 5.624099 15 H 5.852390 5.211491 4.043521 3.773292 5.659877 16 H 7.019219 6.627367 5.606705 5.544245 6.649745 6 7 8 9 10 6 H 0.000000 7 H 2.476554 0.000000 8 H 3.753582 3.131821 0.000000 9 H 4.798373 2.506781 3.120750 0.000000 10 H 5.545873 3.772140 2.480035 1.850810 0.000000 11 C 5.940608 5.676245 3.672679 5.283976 4.415065 12 H 6.328791 6.417163 4.499493 6.288076 5.493580 13 H 4.858239 4.638399 2.779167 4.528669 3.874497 14 C 6.889621 6.213310 4.109860 5.260898 4.130781 15 H 6.839594 5.804453 3.769133 4.481252 3.227270 16 H 7.944881 7.299833 5.168592 6.253070 5.060427 11 12 13 14 15 11 C 0.000000 12 H 1.099593 0.000000 13 H 1.097686 1.846946 0.000000 14 C 1.325293 2.131286 2.130536 0.000000 15 H 2.132997 3.122449 2.519758 1.097780 0.000000 16 H 2.126782 2.508190 3.117485 1.099239 1.848565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356177 -1.463677 -0.071974 2 6 0 -2.151573 -0.187266 0.255575 3 6 0 -1.118804 0.621212 -0.364058 4 6 0 -0.832065 1.865554 0.026565 5 1 0 -1.756441 -1.993955 -0.825546 6 1 0 -3.144374 -2.058227 0.407420 7 1 0 -2.770470 0.311435 1.022410 8 1 0 -0.563783 0.147613 -1.193892 9 1 0 -1.350018 2.369828 0.851266 10 1 0 -0.048001 2.460068 -0.461025 11 6 0 2.686119 -0.959072 0.110702 12 1 0 3.179109 -1.939723 0.176959 13 1 0 1.589504 -1.000191 0.136399 14 6 0 3.360897 0.178387 0.025489 15 1 0 2.874459 1.161022 -0.028619 16 1 0 4.459633 0.211301 0.020842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3116279 1.1523426 0.9325065 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.4682413218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001643 0.000015 -0.003287 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739200771571E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002064556 0.002510854 -0.000696360 2 6 0.000697058 -0.000908356 0.001520485 3 6 0.002211425 -0.001783001 -0.001497923 4 6 0.000152957 -0.000277627 0.001999420 5 1 -0.000082862 -0.000384137 -0.001387608 6 1 -0.000638664 0.000668114 0.000780395 7 1 0.000077723 0.000046319 0.000632858 8 1 0.000086007 0.000029447 -0.000518197 9 1 -0.000455906 0.000022705 -0.000671021 10 1 0.000030104 0.000174681 -0.000193756 11 6 -0.000143682 0.001635407 -0.000340690 12 1 0.000016139 -0.000905819 -0.000017805 13 1 -0.000868190 -0.000717543 -0.000132207 14 6 0.001997740 0.000806154 0.000262237 15 1 -0.000535873 -0.000200083 0.000098878 16 1 -0.000479420 -0.000717116 0.000161294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510854 RMS 0.000965848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790592 RMS 0.000586678 Search for a saddle point. Step number 99 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02546 -0.00087 0.00045 0.00604 0.00953 Eigenvalues --- 0.01474 0.01572 0.01793 0.01917 0.02128 Eigenvalues --- 0.02335 0.02426 0.02652 0.03016 0.03540 Eigenvalues --- 0.03672 0.04083 0.04535 0.05210 0.05438 Eigenvalues --- 0.06309 0.06376 0.06732 0.07981 0.10110 Eigenvalues --- 0.11944 0.12283 0.12674 0.20431 0.25438 Eigenvalues --- 0.26259 0.30374 0.35116 0.35425 0.36449 Eigenvalues --- 0.36618 0.36779 0.36857 0.46435 0.73869 Eigenvalues --- 0.76352 0.83395 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 -0.45169 -0.34516 -0.31385 -0.18891 -0.17967 A18 D28 D20 D17 R14 1 0.17748 0.17159 0.16928 0.16401 -0.16381 RFO step: Lambda0=3.964663548D-06 Lambda=-8.95844386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04360215 RMS(Int)= 0.03829604 Iteration 2 RMS(Cart)= 0.00558421 RMS(Int)= 0.00106744 Iteration 3 RMS(Cart)= 0.00029894 RMS(Int)= 0.00103838 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00103838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52006 0.00279 0.00000 0.00441 0.00408 2.52414 R2 2.07762 -0.00132 0.00000 -0.00092 -0.00048 2.07714 R3 2.07402 0.00030 0.00000 -0.00002 -0.00002 2.07401 R4 7.51784 -0.00031 0.00000 0.08686 0.08705 7.60489 R5 2.74120 0.00152 0.00000 -0.00059 -0.00116 2.74005 R6 2.08708 -0.00063 0.00000 -0.00107 -0.00107 2.08600 R7 2.52347 -0.00085 0.00000 -0.00393 -0.00428 2.51919 R8 2.08810 -0.00052 0.00000 -0.00182 -0.00182 2.08628 R9 2.07242 0.00037 0.00000 0.00374 0.00452 2.07694 R10 2.07521 -0.00020 0.00000 -0.00173 -0.00173 2.07349 R11 7.13049 -0.00035 0.00000 0.00140 0.00171 7.13220 R12 8.79969 0.00052 0.00000 0.00903 0.00998 8.80967 R13 6.84181 -0.00003 0.00000 0.01546 0.01483 6.85664 R14 9.94166 0.00031 0.00000 0.09345 0.09265 10.03431 R15 2.07793 -0.00078 0.00000 -0.00407 -0.00407 2.07386 R16 2.07433 0.00050 0.00000 0.00350 0.00307 2.07740 R17 2.50444 0.00113 0.00000 0.00464 0.00515 2.50959 R18 2.07450 -0.00005 0.00000 0.00211 0.00243 2.07693 R19 2.07726 -0.00037 0.00000 -0.00350 -0.00350 2.07376 A1 2.14875 -0.00103 0.00000 -0.01763 -0.01816 2.13059 A2 2.11929 0.00135 0.00000 0.02205 0.02080 2.14009 A3 1.29060 -0.00087 0.00000 -0.00513 -0.00407 1.28652 A4 2.01513 -0.00032 0.00000 -0.00437 -0.00266 2.01248 A5 2.42266 0.00005 0.00000 0.04350 0.04164 2.46431 A6 2.13860 0.00215 0.00000 0.02882 0.02880 2.16740 A7 2.11386 -0.00096 0.00000 -0.01386 -0.01387 2.09999 A8 2.03073 -0.00119 0.00000 -0.01495 -0.01495 2.01579 A9 2.14991 0.00154 0.00000 0.01190 0.01191 2.16182 A10 2.02587 -0.00081 0.00000 -0.00773 -0.00776 2.01812 A11 2.10740 -0.00074 0.00000 -0.00419 -0.00422 2.10318 A12 2.14962 -0.00004 0.00000 -0.00620 -0.00697 2.14265 A13 2.12693 0.00004 0.00000 -0.00095 -0.00226 2.12466 A14 1.60346 -0.00022 0.00000 -0.00187 -0.00264 1.60082 A15 2.00663 -0.00001 0.00000 0.00715 0.00924 2.01587 A16 2.16614 0.00022 0.00000 0.06321 0.06305 2.22919 A17 0.91882 0.00003 0.00000 -0.06075 -0.05951 0.85931 A18 1.84983 0.00016 0.00000 0.04303 0.04226 1.89209 A19 0.74882 -0.00021 0.00000 -0.05557 -0.05542 0.69339 A20 1.81486 0.00000 0.00000 -0.00510 -0.00277 1.81209 A21 2.29637 0.00048 0.00000 0.00700 0.00511 2.30148 A22 1.99663 -0.00002 0.00000 -0.00881 -0.01259 1.98404 A23 2.14246 -0.00051 0.00000 -0.01128 -0.01251 2.12995 A24 2.14398 0.00054 0.00000 0.02031 0.02522 2.16920 A25 3.03179 -0.00006 0.00000 -0.01683 -0.01969 3.01210 A26 1.46208 0.00003 0.00000 -0.01312 -0.01194 1.45014 A27 0.70454 -0.00006 0.00000 0.00284 0.00240 0.70694 A28 2.65352 -0.00016 0.00000 0.02211 0.02127 2.67479 A29 2.14814 -0.00005 0.00000 -0.00706 -0.00639 2.14176 A30 2.13518 0.00020 0.00000 0.00191 0.00070 2.13588 A31 1.99973 -0.00015 0.00000 0.00543 0.00582 2.00555 A32 2.21640 0.00009 0.00000 -0.00313 -0.00265 2.21375 D1 0.00735 -0.00015 0.00000 -0.00974 -0.00994 -0.00259 D2 -3.13508 -0.00003 0.00000 -0.00285 -0.00324 -3.13832 D3 -3.13965 -0.00020 0.00000 0.00279 0.00302 -3.13663 D4 0.00110 -0.00008 0.00000 0.00968 0.00972 0.01082 D5 0.73695 -0.00007 0.00000 -0.05171 -0.05091 0.68605 D6 -2.40548 0.00005 0.00000 -0.04482 -0.04421 -2.44968 D7 0.80352 -0.00017 0.00000 -0.04221 -0.04271 0.76081 D8 -2.33296 -0.00013 0.00000 -0.05413 -0.05486 -2.38782 D9 -2.62376 0.00059 0.00000 0.37805 0.37824 -2.24552 D10 1.57076 -0.00052 0.00000 0.33583 0.33422 1.90498 D11 -3.04580 0.00004 0.00000 0.01839 0.01830 -3.02750 D12 0.09308 -0.00003 0.00000 0.00924 0.00924 0.10232 D13 0.09659 -0.00007 0.00000 0.01181 0.01190 0.10849 D14 -3.04772 -0.00014 0.00000 0.00266 0.00284 -3.04488 D15 0.00853 -0.00008 0.00000 -0.00830 -0.00799 0.00054 D16 -3.13704 -0.00018 0.00000 -0.00770 -0.00741 3.13874 D17 2.34306 -0.00001 0.00000 0.07240 0.07221 2.41527 D18 -3.13023 -0.00001 0.00000 0.00127 0.00150 -3.12873 D19 0.00739 -0.00011 0.00000 0.00187 0.00208 0.00947 D20 -0.79569 0.00005 0.00000 0.08196 0.08170 -0.71400 D21 1.85339 -0.00019 0.00000 0.05046 0.05055 1.90394 D22 -1.28448 -0.00009 0.00000 0.04991 0.05003 -1.23446 D23 -0.22920 -0.00002 0.00000 -0.01078 -0.01162 -0.24083 D24 -0.37036 0.00011 0.00000 -0.01373 -0.01382 -0.38417 D25 1.95257 -0.00001 0.00000 0.01878 0.02036 1.97293 D26 -2.63505 -0.00014 0.00000 -0.05020 -0.05263 -2.68767 D27 2.22393 0.00013 0.00000 0.06381 0.06491 2.28884 D28 -1.17856 -0.00012 0.00000 0.02086 0.02158 -1.15698 D29 -1.29344 0.00005 0.00000 -0.00603 -0.00566 -1.29909 D30 1.62913 -0.00009 0.00000 0.01277 0.01357 1.64270 D31 2.19079 -0.00043 0.00000 -0.05638 -0.05746 2.13333 D32 -0.83910 0.00019 0.00000 -0.34167 -0.34195 -1.18105 D33 2.31790 0.00003 0.00000 -0.35681 -0.35701 1.96089 D34 0.48433 0.00003 0.00000 0.01088 0.01068 0.49501 D35 0.31558 -0.00006 0.00000 0.02548 0.02561 0.34119 D36 -2.84482 0.00021 0.00000 0.04535 0.04483 -2.79999 D37 -2.95947 -0.00016 0.00000 -0.03741 -0.03736 -2.99683 D38 -3.12822 -0.00025 0.00000 -0.02280 -0.02243 3.13254 D39 -0.00543 0.00002 0.00000 -0.00294 -0.00321 -0.00864 D40 0.16544 0.00002 0.00000 -0.02096 -0.02106 0.14438 D41 -0.00331 -0.00007 0.00000 -0.00635 -0.00613 -0.00944 D42 3.11948 0.00020 0.00000 0.01351 0.01310 3.13257 D43 -0.24989 -0.00002 0.00000 0.01564 0.01580 -0.23409 D44 0.01084 0.00014 0.00000 -0.00850 -0.00856 0.00228 D45 -3.11328 -0.00011 0.00000 -0.02693 -0.02642 -3.13970 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.142985 0.001800 NO RMS Displacement 0.044517 0.001200 NO Predicted change in Energy=-4.585625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060779 1.218235 -0.401409 2 6 0 -1.220340 0.308644 -0.901852 3 6 0 -0.318434 -0.495338 -0.100234 4 6 0 0.604502 -1.309876 -0.611959 5 1 0 -2.127419 1.420486 0.676943 6 1 0 -2.736304 1.809958 -1.032340 7 1 0 -1.175035 0.131062 -1.990397 8 1 0 -0.428027 -0.389306 0.993194 9 1 0 0.753689 -1.434732 -1.693672 10 1 0 1.271324 -1.901037 0.028209 11 6 0 2.196971 1.626186 2.406227 12 1 0 2.200093 2.552168 2.995229 13 1 0 1.347663 1.546938 1.712772 14 6 0 3.143462 0.704051 2.538340 15 1 0 3.146781 -0.230772 1.960378 16 1 0 3.983020 0.819389 3.235545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335716 0.000000 3 C 2.462276 1.449970 0.000000 4 C 3.679592 2.456357 1.333096 0.000000 5 H 1.099177 2.133444 2.747146 4.071798 0.000000 6 H 1.097517 2.137549 3.468329 4.590323 1.855822 7 H 2.119285 1.103865 2.167684 2.672666 3.111970 8 H 2.682347 2.169354 1.104010 2.118981 2.502658 9 H 4.077917 2.750115 2.137979 1.099067 4.698178 10 H 4.584468 3.457759 2.125987 1.097242 4.796335 11 C 5.116413 4.935314 4.136481 4.501762 4.661876 12 H 5.609953 5.649780 5.021172 5.520245 5.038107 13 H 4.024337 3.868368 3.199025 3.757400 3.628378 14 C 5.999219 5.570820 4.515011 4.519580 5.635624 15 H 5.898842 5.249293 4.040276 3.774197 5.673715 16 H 7.064986 6.667374 5.599861 5.545399 6.651709 6 7 8 9 10 6 H 0.000000 7 H 2.484779 0.000000 8 H 3.777260 3.119394 0.000000 9 H 4.810970 2.501946 3.115865 0.000000 10 H 5.563932 3.766812 2.470692 1.857488 0.000000 11 C 6.016204 5.739000 3.598539 5.316150 4.353515 12 H 6.414063 6.489200 4.423509 6.322441 5.431101 13 H 4.927840 4.699167 2.723951 4.565854 3.838244 14 C 6.967383 6.283883 4.042083 5.309927 4.073345 15 H 6.908807 5.866654 3.706727 4.530837 3.168658 16 H 8.021557 7.374944 5.093763 6.309264 5.004100 11 12 13 14 15 11 C 0.000000 12 H 1.097441 0.000000 13 H 1.099311 1.838973 0.000000 14 C 1.328017 2.124671 2.148700 0.000000 15 H 2.132888 3.116391 2.541336 1.099066 0.000000 16 H 2.128065 2.497820 3.129421 1.097386 1.851536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395738 -1.456700 -0.065561 2 6 0 -2.177755 -0.170067 0.219388 3 6 0 -1.099863 0.618165 -0.345634 4 6 0 -0.811097 1.862662 0.035139 5 1 0 -1.758675 -2.015543 -0.765586 6 1 0 -3.223248 -2.028055 0.374127 7 1 0 -2.834144 0.362425 0.929404 8 1 0 -0.500667 0.117683 -1.126224 9 1 0 -1.375001 2.391668 0.816237 10 1 0 0.015379 2.426825 -0.414970 11 6 0 2.692836 -0.962009 0.132858 12 1 0 3.187546 -1.939997 0.189252 13 1 0 1.596437 -1.017937 0.189996 14 6 0 3.378754 0.168258 0.007784 15 1 0 2.894555 1.152719 -0.058052 16 1 0 4.474999 0.188362 -0.038027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628109 1.1395285 0.9235557 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.3641504476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirectGuessDA_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002298 0.001030 0.002871 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739611585286E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566135 -0.002421209 0.002343930 2 6 -0.001235869 0.001387834 -0.002565431 3 6 -0.001592312 0.002823157 0.002414731 4 6 0.000794721 -0.000943001 -0.001934548 5 1 -0.000577474 0.000543607 -0.000695337 6 1 0.000764248 -0.000314290 -0.000063129 7 1 -0.000076078 -0.000110656 -0.000837148 8 1 -0.000114147 -0.000081219 0.000784198 9 1 0.000013228 -0.000389770 0.000948914 10 1 0.000487283 -0.000377597 -0.000420421 11 6 0.001630442 -0.000651299 0.000963341 12 1 0.000244853 0.001249745 0.000585857 13 1 0.001433386 -0.002352659 -0.000034981 14 6 -0.004014411 0.001354400 -0.002029209 15 1 0.000265254 0.000699554 0.000227966 16 1 0.000410742 -0.000416597 0.000311268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014411 RMS 0.001345446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283422 RMS 0.000698967 Search for a saddle point. Step number 100 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02537 -0.00011 0.00045 0.00594 0.00953 Eigenvalues --- 0.01451 0.01552 0.01782 0.01913 0.02129 Eigenvalues --- 0.02345 0.02412 0.02627 0.03016 0.03458 Eigenvalues --- 0.03664 0.04106 0.04296 0.05103 0.05417 Eigenvalues --- 0.06210 0.06239 0.06769 0.07913 0.10075 Eigenvalues --- 0.11944 0.12286 0.12731 0.20375 0.25392 Eigenvalues --- 0.25804 0.30289 0.35124 0.35423 0.36449 Eigenvalues --- 0.36608 0.36772 0.36855 0.46452 0.73910 Eigenvalues --- 0.76366 0.83386 Eigenvectors required to have negative eigenvalues: R13 R11 R12 D6 D5 1 -0.44580 -0.34093 -0.31072 -0.18707 -0.17992 D28 R14 A18 D20 D26 1 0.17786 -0.17454 0.17340 0.16559 -0.16058 RFO step: Lambda0=3.236495615D-06 Lambda=-3.32219065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04546943 RMS(Int)= 0.03945926 Iteration 2 RMS(Cart)= 0.00798334 RMS(Int)= 0.00164269 Iteration 3 RMS(Cart)= 0.00034787 RMS(Int)= 0.00149121 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00149120 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52414 -0.00227 0.00000 -0.00426 -0.00459 2.51955 R2 2.07714 -0.00041 0.00000 0.00390 0.00476 2.08191 R3 2.07401 -0.00060 0.00000 0.00071 0.00071 2.07472 R4 7.60489 0.00018 0.00000 -0.02824 -0.02707 7.57783 R5 2.74005 -0.00029 0.00000 0.00047 -0.00038 2.73967 R6 2.08600 0.00084 0.00000 0.00117 0.00117 2.08718 R7 2.51919 0.00225 0.00000 0.00404 0.00369 2.52288 R8 2.08628 0.00078 0.00000 0.00114 0.00114 2.08741 R9 2.07694 -0.00060 0.00000 -0.00235 -0.00093 2.07601 R10 2.07349 0.00025 0.00000 0.00129 0.00129 2.07477 R11 7.13220 -0.00009 0.00000 -0.11630 -0.11557 7.01663 R12 8.80967 -0.00015 0.00000 -0.03442 -0.03376 8.77591 R13 6.85664 0.00038 0.00000 -0.01614 -0.01706 6.83958 R14 10.03431 -0.00030 0.00000 0.02794 0.02621 10.06052 R15 2.07386 0.00137 0.00000 0.00316 0.00316 2.07702 R16 2.07740 -0.00037 0.00000 -0.00532 -0.00512 2.07228 R17 2.50959 -0.00328 0.00000 -0.00328 -0.00266 2.50692 R18 2.07693 -0.00064 0.00000 -0.00034 0.00020 2.07713 R19 2.07376 0.00047 0.00000 0.00276 0.00276 2.07652 A1 2.13059 0.00140 0.00000 0.03183 0.03202 2.16261 A2 2.14009 -0.00122 0.00000 -0.02104 -0.02222 2.11787 A3 1.28652 0.00104 0.00000 0.00665 0.00936 1.29589 A4 2.01248 -0.00018 0.00000 -0.01081 -0.00985 2.00263 A5 2.46431 -0.00022 0.00000 0.02238 0.02106 2.48536 A6 2.16740 -0.00232 0.00000 -0.01766 -0.01680 2.15059 A7 2.09999 0.00106 0.00000 0.00834 0.00788 2.10787 A8 2.01579 0.00126 0.00000 0.00938 0.00892 2.02471 A9 2.16182 -0.00124 0.00000 -0.01297 -0.01355 2.14827 A10 2.01812 0.00070 0.00000 0.00854 0.00881 2.02693 A11 2.10318 0.00054 0.00000 0.00453 0.00480 2.10799 A12 2.14265 0.00030 0.00000 0.00273 0.00227 2.14491 A13 2.12466 0.00019 0.00000 -0.00009 -0.00181 2.12285 A14 1.60082 -0.00048 0.00000 -0.04432 -0.04488 1.55594 A15 2.01587 -0.00049 0.00000 -0.00263 -0.00045 2.01542 A16 2.22919 0.00030 0.00000 0.08814 0.08842 2.31761 A17 0.85931 0.00032 0.00000 -0.02905 -0.02651 0.83280 A18 1.89209 0.00005 0.00000 -0.00418 -0.00509 1.88700 A19 0.69339 -0.00023 0.00000 -0.07352 -0.07341 0.61998 A20 1.81209 0.00028 0.00000 0.02735 0.03116 1.84325 A21 2.30148 -0.00069 0.00000 -0.04489 -0.04732 2.25416 A22 1.98404 0.00036 0.00000 0.00234 -0.00326 1.98078 A23 2.12995 0.00042 0.00000 0.00966 0.00795 2.13790 A24 2.16920 -0.00077 0.00000 -0.01200 -0.00471 2.16449 A25 3.01210 -0.00036 0.00000 -0.02714 -0.03240 2.97970 A26 1.45014 0.00064 0.00000 0.02755 0.02903 1.47917 A27 0.70694 -0.00016 0.00000 -0.01462 -0.01551 0.69143 A28 2.67479 -0.00044 0.00000 -0.02782 -0.02871 2.64608 A29 2.14176 0.00053 0.00000 0.01488 0.01546 2.15722 A30 2.13588 -0.00018 0.00000 0.00282 0.00219 2.13807 A31 2.00555 -0.00036 0.00000 -0.01769 -0.01766 1.98789 A32 2.21375 0.00023 0.00000 0.02076 0.02171 2.23547 D1 -0.00259 0.00013 0.00000 0.00146 0.00131 -0.00127 D2 -3.13832 0.00003 0.00000 -0.01086 -0.01142 3.13345 D3 -3.13663 -0.00007 0.00000 0.00662 0.00711 -3.12952 D4 0.01082 -0.00017 0.00000 -0.00570 -0.00562 0.00520 D5 0.68605 -0.00008 0.00000 -0.01844 -0.01741 0.66863 D6 -2.44968 -0.00019 0.00000 -0.03076 -0.03015 -2.47983 D7 0.76081 -0.00001 0.00000 -0.03755 -0.03701 0.72380 D8 -2.38782 0.00017 0.00000 -0.04242 -0.04253 -2.43035 D9 -2.24552 -0.00078 0.00000 0.32802 0.32784 -1.91768 D10 1.90498 -0.00001 0.00000 0.34450 0.34336 2.24834 D11 -3.02750 -0.00033 0.00000 -0.06095 -0.06134 -3.08883 D12 0.10232 -0.00011 0.00000 -0.05118 -0.05147 0.05085 D13 0.10849 -0.00023 0.00000 -0.04918 -0.04916 0.05933 D14 -3.04488 -0.00001 0.00000 -0.03940 -0.03929 -3.08417 D15 0.00054 0.00004 0.00000 0.00213 0.00220 0.00274 D16 3.13874 0.00008 0.00000 0.00570 0.00568 -3.13876 D17 2.41527 0.00022 0.00000 0.08463 0.08470 2.49997 D18 -3.12873 -0.00019 0.00000 -0.00811 -0.00814 -3.13687 D19 0.00947 -0.00015 0.00000 -0.00454 -0.00465 0.00482 D20 -0.71400 -0.00002 0.00000 0.07439 0.07437 -0.63963 D21 1.90394 -0.00002 0.00000 0.01919 0.01925 1.92319 D22 -1.23446 -0.00005 0.00000 0.01582 0.01597 -1.21849 D23 -0.24083 0.00007 0.00000 -0.01678 -0.01889 -0.25971 D24 -0.38417 0.00008 0.00000 -0.02246 -0.02144 -0.40561 D25 1.97293 0.00023 0.00000 0.00384 0.00530 1.97822 D26 -2.68767 -0.00053 0.00000 -0.09388 -0.09609 -2.78377 D27 2.28884 0.00005 0.00000 0.00714 0.00796 2.29679 D28 -1.15698 0.00022 0.00000 -0.01681 -0.01555 -1.17253 D29 -1.29909 -0.00008 0.00000 -0.02776 -0.02801 -1.32711 D30 1.64270 0.00027 0.00000 -0.01551 -0.01543 1.62727 D31 2.13333 -0.00040 0.00000 -0.05318 -0.05289 2.08044 D32 -1.18105 -0.00027 0.00000 -0.38527 -0.38435 -1.56540 D33 1.96089 -0.00007 0.00000 -0.37808 -0.37847 1.58242 D34 0.49501 -0.00016 0.00000 0.02875 0.02724 0.52224 D35 0.34119 0.00009 0.00000 0.03930 0.03808 0.37927 D36 -2.79999 -0.00011 0.00000 0.03307 0.03191 -2.76808 D37 -2.99683 -0.00002 0.00000 0.00113 0.00110 -2.99574 D38 3.13254 0.00022 0.00000 0.01168 0.01194 -3.13871 D39 -0.00864 0.00002 0.00000 0.00545 0.00577 -0.00287 D40 0.14438 -0.00024 0.00000 -0.00664 -0.00529 0.13909 D41 -0.00944 0.00000 0.00000 0.00391 0.00555 -0.00388 D42 3.13257 -0.00020 0.00000 -0.00232 -0.00062 3.13195 D43 -0.23409 0.00010 0.00000 0.01350 0.01427 -0.21982 D44 0.00228 -0.00022 0.00000 0.00204 0.00231 0.00458 D45 -3.13970 -0.00004 0.00000 0.00784 0.00800 -3.13170 Item Value Threshold Converged? Maximum Force 0.003283 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.196646 0.001800 NO RMS Displacement 0.048539 0.001200 NO Predicted change in Energy=-2.461156D-04 Optimization stopped. -- Number of steps exceeded, NStep= 100 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3333 -DE/DX = -0.0023 ! ! R2 R(1,5) 1.1017 -DE/DX = -0.0004 ! ! R3 R(1,6) 1.0979 -DE/DX = -0.0006 ! ! R4 R(1,13) 4.01 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.4498 -DE/DX = -0.0003 ! ! R6 R(2,7) 1.1045 -DE/DX = 0.0008 ! ! R7 R(3,4) 1.335 -DE/DX = 0.0022 ! ! R8 R(3,8) 1.1046 -DE/DX = 0.0008 ! ! R9 R(4,9) 1.0986 -DE/DX = -0.0006 ! ! R10 R(4,10) 1.0979 -DE/DX = 0.0003 ! ! R11 R(4,15) 3.713 -DE/DX = -0.0001 ! ! R12 R(5,11) 4.644 -DE/DX = -0.0002 ! ! R13 R(5,13) 3.6194 -DE/DX = 0.0004 ! ! R14 R(9,14) 5.3238 -DE/DX = -0.0003 ! ! R15 R(11,12) 1.0991 -DE/DX = 0.0014 ! ! R16 R(11,13) 1.0966 -DE/DX = -0.0004 ! ! R17 R(11,14) 1.3266 -DE/DX = -0.0033 ! ! R18 R(14,15) 1.0992 -DE/DX = -0.0006 ! ! R19 R(14,16) 1.0988 -DE/DX = 0.0005 ! ! A1 A(2,1,5) 123.9087 -DE/DX = 0.0014 ! ! A2 A(2,1,6) 121.3451 -DE/DX = -0.0012 ! ! A3 A(2,1,13) 74.2488 -DE/DX = 0.001 ! ! A4 A(5,1,6) 114.7422 -DE/DX = -0.0002 ! ! A5 A(6,1,13) 142.4009 -DE/DX = -0.0002 ! ! A6 A(1,2,3) 123.2198 -DE/DX = -0.0023 ! ! A7 A(1,2,7) 120.7719 -DE/DX = 0.0011 ! ! A8 A(3,2,7) 116.0072 -DE/DX = 0.0013 ! ! A9 A(2,3,4) 123.0869 -DE/DX = -0.0012 ! ! A10 A(2,3,8) 116.1343 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 120.7787 -DE/DX = 0.0005 ! ! A12 A(3,4,9) 122.8944 -DE/DX = 0.0003 ! ! A13 A(3,4,10) 121.6304 -DE/DX = 0.0002 ! ! A14 A(3,4,15) 89.1488 -DE/DX = -0.0005 ! ! A15 A(9,4,10) 115.4752 -DE/DX = -0.0005 ! ! A16 A(9,4,15) 132.789 -DE/DX = 0.0003 ! ! A17 A(10,4,15) 47.716 -DE/DX = 0.0003 ! ! A18 A(1,5,11) 108.1173 -DE/DX = 0.0001 ! ! A19 A(4,9,14) 35.5224 -DE/DX = -0.0002 ! ! A20 A(5,11,12) 105.6104 -DE/DX = 0.0003 ! ! A21 A(5,11,14) 129.154 -DE/DX = -0.0007 ! ! A22 A(12,11,13) 113.4903 -DE/DX = 0.0004 ! ! A23 A(12,11,14) 122.4924 -DE/DX = 0.0004 ! ! A24 A(13,11,14) 124.0163 -DE/DX = -0.0008 ! ! A25 A(1,13,11) 170.724 -DE/DX = -0.0004 ! ! A26 A(9,14,11) 84.7502 -DE/DX = 0.0006 ! ! A27 A(9,14,15) 39.6159 -DE/DX = -0.0002 ! ! A28 A(9,14,16) 151.6094 -DE/DX = -0.0004 ! ! A29 A(11,14,15) 123.5994 -DE/DX = 0.0005 ! ! A30 A(11,14,16) 122.5022 -DE/DX = -0.0002 ! ! A31 A(15,14,16) 113.8977 -DE/DX = -0.0004 ! ! A32 A(4,15,14) 128.0828 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -0.0729 -DE/DX = 0.0001 ! ! D2 D(5,1,2,7) 179.5334 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.3081 -DE/DX = -0.0001 ! ! D4 D(6,1,2,7) 0.2981 -DE/DX = -0.0002 ! ! D5 D(13,1,2,3) 38.3099 -DE/DX = -0.0001 ! ! D6 D(13,1,2,7) -142.0838 -DE/DX = -0.0002 ! ! D7 D(2,1,5,11) 41.4706 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -139.2486 -DE/DX = 0.0002 ! ! D9 D(2,1,13,11) -109.8748 -DE/DX = -0.0008 ! ! D10 D(6,1,13,11) 128.8205 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -176.9771 -DE/DX = -0.0003 ! ! D12 D(1,2,3,8) 2.9138 -DE/DX = -0.0001 ! ! D13 D(7,2,3,4) 3.3993 -DE/DX = -0.0002 ! ! D14 D(7,2,3,8) -176.7098 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 0.1567 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.8377 -DE/DX = 0.0001 ! ! D17 D(2,3,4,15) 143.2378 -DE/DX = 0.0002 ! ! D18 D(8,3,4,9) -179.7292 -DE/DX = -0.0002 ! ! D19 D(8,3,4,10) 0.2763 -DE/DX = -0.0001 ! ! D20 D(8,3,4,15) -36.6481 -DE/DX = 0.0 ! ! D21 D(3,4,9,14) 110.1908 -DE/DX = 0.0 ! ! D22 D(10,4,9,14) -69.8144 -DE/DX = -0.0001 ! ! D23 D(15,4,9,14) -14.8806 -DE/DX = 0.0001 ! ! D24 D(3,4,15,14) -23.2399 -DE/DX = 0.0001 ! ! D25 D(9,4,15,14) 113.3438 -DE/DX = 0.0002 ! ! D26 D(10,4,15,14) -159.4981 -DE/DX = -0.0005 ! ! D27 D(1,5,11,12) 131.5965 -DE/DX = 0.0 ! ! D28 D(1,5,11,14) -67.1812 -DE/DX = 0.0002 ! ! D29 D(4,9,14,11) -76.0376 -DE/DX = -0.0001 ! ! D30 D(4,9,14,15) 93.2357 -DE/DX = 0.0003 ! ! D31 D(4,9,14,16) 119.2004 -DE/DX = -0.0004 ! ! D32 D(12,11,13,1) -89.6907 -DE/DX = -0.0003 ! ! D33 D(14,11,13,1) 90.666 -DE/DX = -0.0001 ! ! D34 D(5,11,14,9) 29.9223 -DE/DX = -0.0002 ! ! D35 D(5,11,14,15) 21.7306 -DE/DX = 0.0001 ! ! D36 D(5,11,14,16) -158.5991 -DE/DX = -0.0001 ! ! D37 D(12,11,14,9) -171.643 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -179.8347 -DE/DX = 0.0002 ! ! D39 D(12,11,14,16) -0.1644 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 7.9691 -DE/DX = -0.0002 ! ! D41 D(13,11,14,15) -0.2225 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 179.4477 -DE/DX = -0.0002 ! ! D43 D(9,14,15,4) -12.5946 -DE/DX = 0.0001 ! ! D44 D(11,14,15,4) 0.2625 -DE/DX = -0.0002 ! ! D45 D(16,14,15,4) -179.4333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060779 1.218235 -0.401409 2 6 0 -1.220340 0.308644 -0.901852 3 6 0 -0.318434 -0.495338 -0.100234 4 6 0 0.604502 -1.309876 -0.611959 5 1 0 -2.127419 1.420486 0.676943 6 1 0 -2.736304 1.809958 -1.032340 7 1 0 -1.175035 0.131062 -1.990397 8 1 0 -0.428027 -0.389306 0.993194 9 1 0 0.753689 -1.434732 -1.693672 10 1 0 1.271324 -1.901037 0.028209 11 6 0 2.196971 1.626186 2.406227 12 1 0 2.200093 2.552168 2.995229 13 1 0 1.347663 1.546938 1.712772 14 6 0 3.143462 0.704051 2.538340 15 1 0 3.146781 -0.230772 1.960378 16 1 0 3.983020 0.819389 3.235545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335716 0.000000 3 C 2.462276 1.449970 0.000000 4 C 3.679592 2.456357 1.333096 0.000000 5 H 1.099177 2.133444 2.747146 4.071798 0.000000 6 H 1.097517 2.137549 3.468329 4.590323 1.855822 7 H 2.119285 1.103865 2.167684 2.672666 3.111970 8 H 2.682347 2.169354 1.104010 2.118981 2.502658 9 H 4.077917 2.750115 2.137979 1.099067 4.698178 10 H 4.584468 3.457759 2.125987 1.097242 4.796335 11 C 5.116413 4.935314 4.136481 4.501762 4.661876 12 H 5.609953 5.649780 5.021172 5.520245 5.038107 13 H 4.024337 3.868368 3.199025 3.757400 3.628378 14 C 5.999219 5.570820 4.515011 4.519580 5.635624 15 H 5.898842 5.249293 4.040276 3.774197 5.673715 16 H 7.064986 6.667374 5.599861 5.545399 6.651709 6 7 8 9 10 6 H 0.000000 7 H 2.484779 0.000000 8 H 3.777260 3.119394 0.000000 9 H 4.810970 2.501946 3.115865 0.000000 10 H 5.563932 3.766812 2.470692 1.857488 0.000000 11 C 6.016204 5.739000 3.598539 5.316150 4.353515 12 H 6.414063 6.489200 4.423509 6.322441 5.431101 13 H 4.927840 4.699167 2.723951 4.565854 3.838244 14 C 6.967383 6.283883 4.042083 5.309927 4.073345 15 H 6.908807 5.866654 3.706727 4.530837 3.168658 16 H 8.021557 7.374944 5.093763 6.309264 5.004100 11 12 13 14 15 11 C 0.000000 12 H 1.097441 0.000000 13 H 1.099311 1.838973 0.000000 14 C 1.328017 2.124671 2.148700 0.000000 15 H 2.132888 3.116391 2.541336 1.099066 0.000000 16 H 2.128065 2.497820 3.129421 1.097386 1.851536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395738 -1.456700 -0.065561 2 6 0 -2.177755 -0.170067 0.219388 3 6 0 -1.099863 0.618165 -0.345634 4 6 0 -0.811097 1.862662 0.035139 5 1 0 -1.758675 -2.015543 -0.765586 6 1 0 -3.223248 -2.028055 0.374127 7 1 0 -2.834144 0.362425 0.929404 8 1 0 -0.500667 0.117683 -1.126224 9 1 0 -1.375001 2.391668 0.816237 10 1 0 0.015379 2.426825 -0.414970 11 6 0 2.692836 -0.962009 0.132858 12 1 0 3.187546 -1.939997 0.189252 13 1 0 1.596437 -1.017937 0.189996 14 6 0 3.378754 0.168258 0.007784 15 1 0 2.894555 1.152719 -0.058052 16 1 0 4.474999 0.188362 -0.038027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628109 1.1395285 0.9235557 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32366 -1.21628 -1.14424 -0.85356 -0.80426 Alpha occ. eigenvalues -- -0.74100 -0.58651 -0.57871 -0.57412 -0.52514 Alpha occ. eigenvalues -- -0.49418 -0.47472 -0.44309 -0.43474 -0.42864 Alpha occ. eigenvalues -- -0.38645 -0.34401 Alpha virt. eigenvalues -- 0.01572 0.05335 0.08410 0.13688 0.14819 Alpha virt. eigenvalues -- 0.15159 0.15754 0.16252 0.17319 0.17836 Alpha virt. eigenvalues -- 0.18792 0.19611 0.20120 0.20500 0.20957 Alpha virt. eigenvalues -- 0.21367 0.22021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208496 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207051 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889527 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884812 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.880198 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887354 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886928 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218820 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894181 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.886961 0.000000 0.000000 0.000000 14 C 0.000000 4.217831 0.000000 0.000000 15 H 0.000000 0.000000 0.891391 0.000000 16 H 0.000000 0.000000 0.000000 0.890985 Mulliken charges: 1 1 C -0.208496 2 C -0.137665 3 C -0.138360 4 C -0.207051 5 H 0.110473 6 H 0.115188 7 H 0.119802 8 H 0.120559 9 H 0.112646 10 H 0.113072 11 C -0.218820 12 H 0.105819 13 H 0.113039 14 C -0.217831 15 H 0.108609 16 H 0.109015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017165 2 C -0.017864 3 C -0.017802 4 C 0.018668 11 C 0.000039 14 C -0.000206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0137 Y= -0.0103 Z= 0.0188 Tot= 0.0254 N-N= 1.243641504476D+02 E-N=-2.048457484468D+02 KE=-2.102803997473D+01 A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Oct 31 16:19:32 2013. Job cpu time: 0 days 0 hours 10 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1