Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9572. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTIT UTED\RE RUN\DA TS Hessian opt AM1 METHOD.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01887 1.31481 -0.27437 C -2.96736 3.93831 -0.27429 C -1.41031 2.20828 -1.24306 H -1.76081 1.66883 -2.15965 C -1.92867 3.6403 -1.24345 H -2.54398 3.82962 -2.15972 H -3.3198 4.9486 -0.2743 H -1.64388 0.31267 -0.27437 C -1.73933 3.58696 1.51694 H -0.88294 4.30838 1.5298 H -2.3533 3.77772 2.43381 C -1.30013 2.36989 1.51734 H -0.18042 2.36194 1.53126 H -1.65145 1.83105 2.43398 H -3.80144 3.26808 -0.27373 H -3.08872 1.29684 -0.27431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4516 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4515 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1198 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5229 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 115.4397 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 96.3924 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 115.4397 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 109.5524 calculate D2E/DX2 analytically ! ! A5 A(8,1,16) 109.5529 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 109.5524 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 115.4391 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 96.396 calculate D2E/DX2 analytically ! ! A9 A(5,2,15) 115.4391 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 109.5518 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 109.5522 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 109.5518 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 96.8053 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 115.8645 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 110.2569 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 115.8773 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 96.8007 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 110.2551 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.8739 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2657 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2481 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2484 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2657 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 64.0488 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -179.5048 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 179.2764 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -64.2772 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -65.496 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 50.9504 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,9) 59.4725 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,13) -61.7367 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,14) -179.2968 calculate D2E/DX2 analytically ! ! D10 D(8,1,12,9) 179.3725 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 58.1633 calculate D2E/DX2 analytically ! ! D12 D(8,1,12,14) -59.3968 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -60.4275 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 178.3633 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 60.8032 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) 179.4407 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -64.1131 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 64.2121 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -179.3417 calculate D2E/DX2 analytically ! ! D20 D(15,2,5,3) -51.0166 calculate D2E/DX2 analytically ! ! D21 D(15,2,5,6) 65.4296 calculate D2E/DX2 analytically ! ! D22 D(5,2,9,10) 61.6822 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,11) 179.2441 calculate D2E/DX2 analytically ! ! D24 D(5,2,9,12) -59.5469 calculate D2E/DX2 analytically ! ! D25 D(7,2,9,10) -58.2186 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,11) 59.3433 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,12) -179.4477 calculate D2E/DX2 analytically ! ! D28 D(15,2,9,10) -178.417 calculate D2E/DX2 analytically ! ! D29 D(15,2,9,11) -60.8551 calculate D2E/DX2 analytically ! ! D30 D(15,2,9,12) 60.3539 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,2) 0.0586 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,6) -108.5616 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,2) 108.6786 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,6) 0.0584 calculate D2E/DX2 analytically ! ! D35 D(2,9,12,1) 0.0526 calculate D2E/DX2 analytically ! ! D36 D(2,9,12,13) 120.7959 calculate D2E/DX2 analytically ! ! D37 D(2,9,12,14) -120.7019 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) -120.6988 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0445 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.5467 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,1) 120.7962 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.4605 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -2.018868 1.314812 -0.274368 2 6 0 -2.967360 3.938311 -0.274291 3 6 0 -1.410310 2.208283 -1.243064 4 1 0 -1.760807 1.668830 -2.159651 5 6 0 -1.928674 3.640296 -1.243446 6 1 0 -2.543978 3.829622 -2.159718 7 1 0 -3.319804 4.948600 -0.274298 8 1 0 -1.643877 0.312674 -0.274368 9 6 0 -1.739334 3.586963 1.516939 10 1 0 -0.882941 4.308376 1.529795 11 1 0 -2.353296 3.777723 2.433809 12 6 0 -1.300129 2.369889 1.517343 13 1 0 -0.180419 2.361938 1.531258 14 1 0 -1.651452 1.831051 2.433980 15 1 0 -3.801441 3.268081 -0.273731 16 1 0 -3.088717 1.296838 -0.274314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.789692 0.000000 3 C 1.451553 2.521096 0.000000 4 H 1.935515 3.187616 1.119817 0.000000 5 C 2.520937 1.451532 1.522945 2.180433 0.000000 6 H 3.186621 1.935433 2.180412 2.298343 1.119820 7 H 3.859643 1.070000 3.477645 4.091689 2.141530 8 H 1.070000 3.859644 2.141556 2.325323 3.477541 9 C 2.906818 2.200000 3.102682 4.146928 2.767385 10 H 3.675154 2.781453 3.518133 4.620591 3.038216 11 H 3.675866 2.781487 4.107525 5.089042 3.704240 12 C 2.200000 2.906813 2.767328 3.771471 3.103379 13 H 2.781484 3.675868 3.038602 4.074412 3.519883 14 H 2.781482 3.675172 3.704201 4.597795 4.107759 15 H 2.644395 1.070000 2.789317 3.206008 2.141530 16 H 1.070000 2.644259 2.141556 2.335855 2.788676 6 7 8 9 10 6 H 0.000000 7 H 2.325688 0.000000 8 H 4.090679 4.929558 0.000000 9 C 3.771491 2.749631 3.733479 0.000000 10 H 4.074402 3.098861 4.449681 1.119826 0.000000 11 H 4.597776 3.104663 4.454667 1.119817 1.805762 12 C 4.147138 3.733472 2.749640 1.293898 1.982911 13 H 4.622100 4.450460 3.098625 1.982702 2.069339 14 H 5.088511 4.453906 3.104943 1.982906 2.746871 15 H 2.335271 1.748176 3.659168 2.749631 3.585047 16 H 3.204135 3.659066 1.748183 3.205323 4.146037 11 12 13 14 15 11 H 0.000000 12 C 1.982692 0.000000 13 H 2.745987 1.119825 0.000000 14 H 2.069328 1.119820 1.805737 0.000000 15 H 3.112496 3.204880 4.146189 3.744223 0.000000 16 H 3.745606 2.749640 3.585070 3.112229 2.096132 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 0.442555 1.394831 0.503374 2 6 0 0.442698 -1.394861 0.503374 3 6 0 1.208967 0.761563 -0.554261 4 1 0 2.211869 1.149787 -0.242077 5 6 0 1.209584 -0.761382 -0.553761 6 1 0 2.212497 -1.148555 -0.240296 7 1 0 0.440294 -2.464793 0.491579 8 1 0 0.440002 2.464765 0.491712 9 6 0 -1.524127 -0.647067 -0.138815 10 1 0 -1.754162 -1.034342 -1.164052 11 1 0 -2.315012 -1.035274 0.552404 12 6 0 -1.524465 0.646831 -0.137977 13 1 0 -1.755524 1.034996 -1.162646 14 1 0 -2.314961 1.034053 0.554245 15 1 0 0.651665 -1.048134 1.493836 16 1 0 0.652063 1.047998 1.493683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211527 3.4627644 2.3416453 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 140.2727079923 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) = 0.362523081094 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0171 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=1.63D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.37D-03 Max=4.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.41D-04 Max=1.09D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.99D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-05 Max=3.49D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.72D-06 Max=6.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-06 Max=1.93D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.35D-07 Max=2.45D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=5.55D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.66D-09 Max=4.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.33461 -1.22024 -1.09212 -0.87291 -0.76762 Alpha occ. eigenvalues -- -0.67993 -0.58753 -0.57837 -0.54012 -0.50986 Alpha occ. eigenvalues -- -0.48803 -0.48567 -0.45685 -0.40402 -0.39082 Alpha occ. eigenvalues -- -0.31644 -0.30413 Alpha virt. eigenvalues -- -0.02008 0.00011 0.06403 0.13934 0.14794 Alpha virt. eigenvalues -- 0.15568 0.16716 0.17640 0.17890 0.18049 Alpha virt. eigenvalues -- 0.18082 0.18346 0.18626 0.19470 0.19684 Alpha virt. eigenvalues -- 0.20441 0.21208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156027 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171245 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866806 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.910243 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.910239 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172876 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908098 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.919364 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.908112 0.000000 0.000000 0.000000 14 H 0.000000 0.919374 0.000000 0.000000 15 H 0.000000 0.000000 0.895229 0.000000 16 H 0.000000 0.000000 0.000000 0.895236 Mulliken charges: 1 1 C -0.156027 2 C -0.156016 3 C -0.171245 4 H 0.133113 5 C -0.171390 6 H 0.133194 7 H 0.089757 8 H 0.089761 9 C -0.172876 10 H 0.091902 11 H 0.080636 12 C -0.172860 13 H 0.091888 14 H 0.080626 15 H 0.104771 16 H 0.104764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038499 2 C 0.038512 3 C -0.038132 5 C -0.038197 9 C -0.000337 12 C -0.000346 APT charges: 1 1 C -0.156027 2 C -0.156016 3 C -0.171245 4 H 0.133113 5 C -0.171390 6 H 0.133194 7 H 0.089757 8 H 0.089761 9 C -0.172876 10 H 0.091902 11 H 0.080636 12 C -0.172860 13 H 0.091888 14 H 0.080626 15 H 0.104771 16 H 0.104764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038499 2 C 0.038512 3 C -0.038132 5 C -0.038197 9 C -0.000337 12 C -0.000346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1700 Y= 0.0007 Z= 1.8874 Tot= 1.8951 N-N= 1.402727079923D+02 E-N=-2.366128545183D+02 KE=-2.114897001503D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.871 -0.010 76.249 5.492 -0.010 33.605 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 0.068948969 0.048440909 0.041355103 2 6 0.083976130 0.006852942 0.041316013 3 6 -0.120638336 0.098471253 0.002161826 4 1 0.046343580 0.008847629 -0.020299215 5 6 -0.029596238 -0.152839932 0.002337100 6 1 0.041273016 0.022864677 -0.020362213 7 1 -0.000667485 0.025438440 0.010870813 8 1 0.015751302 -0.019983015 0.010883161 9 6 -0.081890086 0.176032143 -0.016847668 10 1 -0.015044331 0.016236216 -0.019081457 11 1 -0.017602748 0.014661022 -0.015680092 12 6 0.049435488 -0.187757524 -0.016741257 13 1 -0.001170054 -0.022129374 -0.019078147 14 1 -0.004175160 -0.022500976 -0.015687159 15 1 -0.010531829 -0.025511533 0.017434845 16 1 -0.024412218 0.012877122 0.017418348 ------------------------------------------------------------------- Cartesian Forces: Max 0.187757524 RMS 0.056689617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.195643584 RMS 0.030490962 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09018 -0.00206 0.00080 0.00924 0.00955 Eigenvalues --- 0.01580 0.01645 0.02077 0.03053 0.03277 Eigenvalues --- 0.03280 0.03289 0.03575 0.03907 0.04240 Eigenvalues --- 0.04301 0.04528 0.04625 0.04887 0.05536 Eigenvalues --- 0.06781 0.06814 0.07273 0.08030 0.08534 Eigenvalues --- 0.10677 0.14853 0.15426 0.28499 0.31190 Eigenvalues --- 0.31519 0.31779 0.31888 0.34048 0.34358 Eigenvalues --- 0.38691 0.38841 0.40335 0.41281 0.47219 Eigenvalues --- 0.50364 0.92427 Eigenvectors required to have negative eigenvalues: R3 R7 D20 D6 D21 1 -0.59184 -0.59170 -0.17087 0.17080 -0.14418 D5 R10 A9 A3 R1 1 0.14418 -0.13703 -0.11207 -0.11204 0.10621 RFO step: Lambda0=6.029741867D-02 Lambda=-1.60272647D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.04938569 RMS(Int)= 0.00279348 Iteration 2 RMS(Cart)= 0.00306936 RMS(Int)= 0.00079459 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00079459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 0.00049 0.00000 -0.02815 -0.02785 2.71519 R2 2.02201 0.02424 0.00000 0.01661 0.01661 2.03862 R3 4.15740 -0.07248 0.00000 -0.01434 -0.01425 4.14314 R4 2.02201 0.02419 0.00000 0.01324 0.01324 2.03525 R5 2.74300 0.00051 0.00000 -0.03739 -0.03776 2.70523 R6 2.02201 0.02424 0.00000 0.01410 0.01410 2.03611 R7 4.15740 -0.07250 0.00000 0.21808 0.21804 4.37544 R8 2.02201 0.02420 0.00000 0.01154 0.01154 2.03354 R9 2.11615 -0.00215 0.00000 -0.00465 -0.00465 2.11150 R10 2.87795 -0.10667 0.00000 -0.06236 -0.06244 2.81551 R11 2.11615 -0.00215 0.00000 -0.00229 -0.00229 2.11387 R12 2.11617 -0.00126 0.00000 -0.00973 -0.00973 2.10644 R13 2.11615 -0.00069 0.00000 -0.01145 -0.01145 2.10469 R14 2.44511 0.19564 0.00000 0.04302 0.04312 2.48823 R15 2.11616 -0.00125 0.00000 -0.00694 -0.00694 2.10922 R16 2.11615 -0.00070 0.00000 -0.00620 -0.00620 2.10996 A1 2.01480 0.01008 0.00000 0.00748 0.00673 2.02153 A2 1.68237 0.01407 0.00000 -0.00243 -0.00251 1.67986 A3 2.01480 -0.00876 0.00000 0.03283 0.03295 2.04775 A4 1.91205 -0.02305 0.00000 -0.03231 -0.03219 1.87986 A5 1.91206 0.00952 0.00000 0.01382 0.01249 1.92455 A6 1.91205 -0.00483 0.00000 -0.03026 -0.03038 1.88167 A7 2.01479 0.01009 0.00000 0.02450 0.02316 2.03795 A8 1.68243 0.01403 0.00000 -0.02470 -0.02436 1.65807 A9 2.01479 -0.00874 0.00000 0.03898 0.03721 2.05200 A10 1.91204 -0.02304 0.00000 -0.02923 -0.02880 1.88324 A11 1.91205 0.00952 0.00000 0.02488 0.02229 1.93433 A12 1.91204 -0.00481 0.00000 -0.05251 -0.05232 1.85971 A13 1.68957 0.03488 0.00000 0.05783 0.05717 1.74674 A14 2.02222 0.01735 0.00000 0.01208 0.01254 2.03476 A15 1.92435 -0.01217 0.00000 0.00471 0.00347 1.92782 A16 2.02244 0.01732 0.00000 0.01082 0.01046 2.03290 A17 1.68949 0.03489 0.00000 0.04953 0.04904 1.73853 A18 1.92431 -0.01218 0.00000 0.00345 0.00280 1.92712 A19 1.91065 -0.01108 0.00000 -0.03076 -0.02978 1.88087 A20 1.91069 -0.01015 0.00000 -0.03093 -0.03007 1.88063 A21 1.91766 -0.02134 0.00000 -0.05092 -0.05115 1.86651 A22 1.87565 -0.00088 0.00000 0.02879 0.02638 1.90203 A23 1.92450 0.01347 0.00000 0.03381 0.03175 1.95625 A24 1.92419 0.03014 0.00000 0.05095 0.04935 1.97354 A25 1.91767 -0.02137 0.00000 0.01342 0.01346 1.93112 A26 1.91068 -0.01107 0.00000 -0.04081 -0.04141 1.86928 A27 1.91069 -0.01013 0.00000 -0.05062 -0.05051 1.86018 A28 1.92420 0.01350 0.00000 0.02926 0.02956 1.95376 A29 1.92450 0.03014 0.00000 0.03114 0.03086 1.95536 A30 1.87561 -0.00088 0.00000 0.01642 0.01399 1.88960 D1 1.11786 -0.00846 0.00000 -0.03784 -0.03790 1.07996 D2 -3.13295 0.00471 0.00000 0.00695 0.00790 -3.12505 D3 3.12896 -0.02357 0.00000 -0.07415 -0.07440 3.05456 D4 -1.12185 -0.01039 0.00000 -0.02936 -0.02860 -1.15045 D5 -1.14312 -0.02408 0.00000 -0.09925 -0.09996 -1.24308 D6 0.88925 -0.01090 0.00000 -0.05446 -0.05416 0.83509 D7 1.03799 -0.01887 0.00000 0.04407 0.04454 1.08253 D8 -1.07751 -0.01500 0.00000 0.02538 0.02626 -1.05125 D9 -3.12932 -0.00156 0.00000 0.05885 0.05861 -3.07071 D10 3.13064 -0.00866 0.00000 0.04047 0.04050 -3.11204 D11 1.01514 -0.00479 0.00000 0.02177 0.02222 1.03736 D12 -1.03667 0.00865 0.00000 0.05524 0.05458 -0.98209 D13 -1.05466 -0.01419 0.00000 0.01879 0.01925 -1.03541 D14 3.11303 -0.01032 0.00000 0.00009 0.00097 3.11400 D15 1.06122 0.00312 0.00000 0.03356 0.03333 1.09454 D16 3.13183 -0.00471 0.00000 -0.01732 -0.01858 3.11325 D17 -1.11898 0.00847 0.00000 0.02055 0.02002 -1.09896 D18 1.12071 0.01041 0.00000 0.02237 0.02141 1.14213 D19 -3.13010 0.02359 0.00000 0.06024 0.06002 -3.07008 D20 -0.89041 0.01092 0.00000 0.08405 0.08453 -0.80588 D21 1.14196 0.02409 0.00000 0.12193 0.12313 1.26510 D22 1.07656 0.01498 0.00000 0.03365 0.03397 1.11052 D23 3.12840 0.00154 0.00000 0.03251 0.03221 -3.12258 D24 -1.03929 0.01887 0.00000 0.04363 0.04345 -0.99584 D25 -1.01611 0.00479 0.00000 0.02785 0.02839 -0.98772 D26 1.03574 -0.00865 0.00000 0.02671 0.02662 1.06236 D27 -3.13195 0.00868 0.00000 0.03784 0.03786 -3.09409 D28 -3.11396 0.01031 0.00000 0.04778 0.04812 -3.06585 D29 -1.06212 -0.00313 0.00000 0.04664 0.04636 -1.01577 D30 1.05337 0.01420 0.00000 0.05776 0.05760 1.11097 D31 0.00102 -0.00001 0.00000 -0.03883 -0.03911 -0.03809 D32 -1.89476 -0.04515 0.00000 -0.10849 -0.10868 -2.00344 D33 1.89680 0.04513 0.00000 0.04263 0.04257 1.93937 D34 0.00102 0.00000 0.00000 -0.02704 -0.02700 -0.02598 D35 0.00092 -0.00001 0.00000 -0.05368 -0.05295 -0.05203 D36 2.10829 -0.01891 0.00000 -0.07705 -0.07677 2.03152 D37 -2.10664 0.00707 0.00000 -0.01933 -0.01849 -2.12514 D38 -2.10659 0.01890 0.00000 -0.00425 -0.00308 -2.10968 D39 0.00078 0.00000 0.00000 -0.02761 -0.02690 -0.02613 D40 2.06903 0.02598 0.00000 0.03010 0.03137 2.10040 D41 2.10829 -0.00708 0.00000 -0.09233 -0.09315 2.01514 D42 -2.06753 -0.02598 0.00000 -0.11570 -0.11697 -2.18450 D43 0.00073 0.00000 0.00000 -0.05798 -0.05870 -0.05797 Item Value Threshold Converged? Maximum Force 0.195644 0.000450 NO RMS Force 0.030491 0.000300 NO Maximum Displacement 0.164646 0.001800 NO RMS Displacement 0.050139 0.001200 NO Predicted change in Energy=-3.522853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044136 1.334220 -0.258502 2 6 0 -2.997542 3.935603 -0.330576 3 6 0 -1.444463 2.214391 -1.222936 4 1 0 -1.724206 1.688443 -2.168243 5 6 0 -1.940252 3.619249 -1.242381 6 1 0 -2.456851 3.837362 -2.210287 7 1 0 -3.341290 4.956723 -0.321628 8 1 0 -1.665003 0.324347 -0.244270 9 6 0 -1.728528 3.595113 1.575903 10 1 0 -0.906791 4.348279 1.576510 11 1 0 -2.385110 3.774704 2.457436 12 6 0 -1.270023 2.362235 1.516547 13 1 0 -0.156071 2.334164 1.452409 14 1 0 -1.585151 1.755195 2.399079 15 1 0 -3.826779 3.252188 -0.273023 16 1 0 -3.119210 1.330069 -0.194163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.771529 0.000000 3 C 1.436816 2.484136 0.000000 4 H 1.968486 3.169878 1.117355 0.000000 5 C 2.490013 1.431548 1.489903 2.152186 0.000000 6 H 3.200863 1.958395 2.152633 2.270768 1.118611 7 H 3.848262 1.077464 3.454083 4.087370 2.144651 8 H 1.078790 3.850231 2.139787 2.359224 3.453747 9 C 2.928531 2.315382 3.133782 4.201671 2.826329 10 H 3.707476 2.859811 3.560824 4.665412 3.089608 11 H 3.667226 2.859016 4.106645 5.117243 3.729707 12 C 2.192457 2.978535 2.749010 3.773322 3.104992 13 H 2.737133 3.717204 2.971830 3.998141 3.478023 14 H 2.729583 3.768294 3.653716 4.569925 4.106217 15 H 2.618516 1.076105 2.766728 3.233878 2.152527 16 H 1.077006 2.611938 2.155267 2.443657 2.780116 6 7 8 9 10 6 H 0.000000 7 H 2.366904 0.000000 8 H 4.102868 4.926949 0.000000 9 C 3.863208 2.838240 3.743659 0.000000 10 H 4.123537 3.146413 4.481312 1.114680 0.000000 11 H 4.668695 3.167751 4.441029 1.113756 1.813959 12 C 4.180174 3.794786 2.722035 1.316715 2.019877 13 H 4.579142 4.491174 3.032320 2.019372 2.153053 14 H 5.132400 4.553685 3.006825 2.020761 2.803725 15 H 2.443793 1.772992 3.639554 2.817585 3.626088 16 H 3.284813 3.635682 1.768815 3.193362 4.140009 11 12 13 14 15 11 H 0.000000 12 C 2.030704 0.000000 13 H 2.837931 1.116150 0.000000 14 H 2.172960 1.116542 1.809326 0.000000 15 H 3.131587 3.245239 4.158603 3.795525 0.000000 16 H 3.680505 2.722387 3.535478 3.042856 2.049735 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 0.371403 1.388132 0.517758 2 6 0 0.579288 -1.375550 0.503106 3 6 0 1.155347 0.805928 -0.536240 4 1 0 2.153282 1.253685 -0.307938 5 6 0 1.244418 -0.681159 -0.557437 6 1 0 2.295858 -1.011843 -0.366615 7 1 0 0.617865 -2.452018 0.477464 8 1 0 0.302122 2.464681 0.512204 9 6 0 -1.549559 -0.724315 -0.133212 10 1 0 -1.751957 -1.159646 -1.139210 11 1 0 -2.269578 -1.154919 0.599322 12 6 0 -1.558363 0.592227 -0.152618 13 1 0 -1.740253 0.993020 -1.178323 14 1 0 -2.332668 1.016054 0.531113 15 1 0 0.724689 -1.011211 1.505163 16 1 0 0.545434 1.030626 1.518679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4395606 3.3944996 2.3214323 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 140.0051480728 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.002562 -0.002801 -0.025101 Ang= -2.91 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) = 0.327081552001 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0155 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 0.058715040 0.032717964 0.027445613 2 6 0.063444920 0.012360778 0.029346977 3 6 -0.106367337 0.074814164 -0.000896425 4 1 0.046906526 0.004843457 -0.014735172 5 6 -0.035765955 -0.125750662 -0.001069671 6 1 0.040190544 0.025629712 -0.013789996 7 1 -0.000098439 0.018510734 0.008338016 8 1 0.011683534 -0.014244779 0.008623738 9 6 -0.054063259 0.116956475 -0.002870303 10 1 -0.014131029 0.013112462 -0.018909554 11 1 -0.016201504 0.010314697 -0.015766936 12 6 0.036513054 -0.127537106 -0.010964250 13 1 -0.003225888 -0.017045535 -0.019014406 14 1 -0.006350869 -0.017571694 -0.016245638 15 1 -0.004810796 -0.020241701 0.020777032 16 1 -0.016438542 0.013131034 0.019730976 ------------------------------------------------------------------- Cartesian Forces: Max 0.127537106 RMS 0.042985671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133517694 RMS 0.022969899 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.09982 0.00005 0.00081 0.00925 0.00955 Eigenvalues --- 0.01611 0.01651 0.02076 0.03050 0.03276 Eigenvalues --- 0.03286 0.03329 0.03589 0.03901 0.04237 Eigenvalues --- 0.04305 0.04524 0.04643 0.04877 0.05559 Eigenvalues --- 0.06775 0.06810 0.07148 0.08023 0.08475 Eigenvalues --- 0.10643 0.14811 0.15391 0.28752 0.31188 Eigenvalues --- 0.31518 0.31784 0.31921 0.34046 0.34358 Eigenvalues --- 0.38693 0.38840 0.40333 0.41297 0.47213 Eigenvalues --- 0.50361 0.92336 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 D21 1 -0.59981 -0.56815 -0.17942 0.17251 -0.15872 D5 R10 D42 R5 A3 1 0.15203 -0.14744 0.11174 0.11144 -0.11055 RFO step: Lambda0=3.280532577D-02 Lambda=-1.27334315D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04997117 RMS(Int)= 0.00359401 Iteration 2 RMS(Cart)= 0.00290269 RMS(Int)= 0.00142797 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00142797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71519 -0.00062 0.00000 -0.04301 -0.04266 2.67253 R2 2.03862 0.01755 0.00000 0.01803 0.01803 2.05665 R3 4.14314 -0.05806 0.00000 0.08223 0.08203 4.22517 R4 2.03525 0.01754 0.00000 0.01451 0.01451 2.04976 R5 2.70523 0.00003 0.00000 -0.04315 -0.04285 2.66238 R6 2.03611 0.01764 0.00000 0.01805 0.01805 2.05416 R7 4.37544 -0.05770 0.00000 0.09406 0.09383 4.46927 R8 2.03354 0.01767 0.00000 0.01469 0.01469 2.04823 R9 2.11150 -0.00156 0.00000 -0.00736 -0.00736 2.10413 R10 2.81551 -0.07827 0.00000 -0.07032 -0.06962 2.74589 R11 2.11387 -0.00163 0.00000 -0.00764 -0.00764 2.10623 R12 2.10644 -0.00157 0.00000 -0.01095 -0.01095 2.09549 R13 2.10469 -0.00127 0.00000 -0.01185 -0.01185 2.09285 R14 2.48823 0.13352 0.00000 0.04259 0.04189 2.53012 R15 2.10922 -0.00170 0.00000 -0.01110 -0.01110 2.09812 R16 2.10996 -0.00149 0.00000 -0.01262 -0.01262 2.09734 A1 2.02153 0.00858 0.00000 0.02108 0.01954 2.04107 A2 1.67986 0.01005 0.00000 -0.01075 -0.00958 1.67028 A3 2.04775 -0.00521 0.00000 0.04514 0.04319 2.09094 A4 1.87986 -0.01815 0.00000 -0.04319 -0.04378 1.83608 A5 1.92455 0.00751 0.00000 0.02507 0.02122 1.94577 A6 1.88167 -0.00675 0.00000 -0.06475 -0.06430 1.81737 A7 2.03795 0.00822 0.00000 0.02094 0.01932 2.05727 A8 1.65807 0.01083 0.00000 -0.01338 -0.01221 1.64586 A9 2.05200 -0.00537 0.00000 0.04399 0.04172 2.09373 A10 1.88324 -0.01829 0.00000 -0.04015 -0.04069 1.84255 A11 1.93433 0.00738 0.00000 0.02402 0.02009 1.95442 A12 1.85971 -0.00730 0.00000 -0.06763 -0.06707 1.79265 A13 1.74674 0.02982 0.00000 0.08554 0.08359 1.83033 A14 2.03476 0.01294 0.00000 0.01552 0.01504 2.04979 A15 1.92782 -0.00751 0.00000 0.01728 0.01370 1.94151 A16 2.03290 0.01342 0.00000 0.01628 0.01564 2.04854 A17 1.73853 0.02989 0.00000 0.08650 0.08454 1.82307 A18 1.92712 -0.00745 0.00000 0.01795 0.01433 1.94145 A19 1.88087 -0.01112 0.00000 -0.05808 -0.05749 1.82338 A20 1.88063 -0.00981 0.00000 -0.06120 -0.06044 1.82019 A21 1.86651 -0.01330 0.00000 -0.01569 -0.01563 1.85089 A22 1.90203 -0.00017 0.00000 0.03081 0.02575 1.92778 A23 1.95625 0.00923 0.00000 0.03930 0.03726 1.99351 A24 1.97354 0.02248 0.00000 0.05342 0.05188 2.02542 A25 1.93112 -0.01414 0.00000 -0.01704 -0.01693 1.91419 A26 1.86928 -0.01087 0.00000 -0.05591 -0.05535 1.81393 A27 1.86018 -0.01024 0.00000 -0.06259 -0.06175 1.79842 A28 1.95376 0.01006 0.00000 0.04023 0.03823 1.99199 A29 1.95536 0.02323 0.00000 0.05682 0.05522 2.01057 A30 1.88960 -0.00024 0.00000 0.02955 0.02461 1.91421 D1 1.07996 -0.01002 0.00000 -0.05882 -0.05894 1.02102 D2 -3.12505 0.00709 0.00000 0.02712 0.02840 -3.09666 D3 3.05456 -0.02248 0.00000 -0.10811 -0.10912 2.94545 D4 -1.15045 -0.00538 0.00000 -0.02218 -0.02179 -1.17224 D5 -1.24308 -0.02608 0.00000 -0.17530 -0.17711 -1.42019 D6 0.83509 -0.00898 0.00000 -0.08937 -0.08977 0.74531 D7 1.08253 -0.01492 0.00000 -0.00392 -0.00406 1.07846 D8 -1.05125 -0.01180 0.00000 -0.00724 -0.00683 -1.05809 D9 -3.07071 -0.00136 0.00000 0.01587 0.01548 -3.05523 D10 -3.11204 -0.00681 0.00000 0.00123 0.00057 -3.11148 D11 1.03736 -0.00368 0.00000 -0.00209 -0.00220 1.03516 D12 -0.98209 0.00676 0.00000 0.02101 0.02011 -0.96198 D13 -1.03541 -0.01146 0.00000 -0.02779 -0.02757 -1.06298 D14 3.11400 -0.00834 0.00000 -0.03111 -0.03034 3.08366 D15 1.09454 0.00210 0.00000 -0.00800 -0.00803 1.08652 D16 3.11325 -0.00691 0.00000 -0.02852 -0.02979 3.08346 D17 -1.09896 0.01005 0.00000 0.05787 0.05800 -1.04096 D18 1.14213 0.00546 0.00000 0.01948 0.01906 1.16119 D19 -3.07008 0.02242 0.00000 0.10587 0.10686 -2.96322 D20 -0.80588 0.00914 0.00000 0.09319 0.09363 -0.71225 D21 1.26510 0.02610 0.00000 0.17958 0.18142 1.44652 D22 1.11052 0.01253 0.00000 0.01599 0.01551 1.12603 D23 -3.12258 0.00130 0.00000 -0.01071 -0.01023 -3.13281 D24 -0.99584 0.01502 0.00000 0.00980 0.00995 -0.98589 D25 -0.98772 0.00426 0.00000 0.01047 0.01051 -0.97722 D26 1.06236 -0.00698 0.00000 -0.01623 -0.01523 1.04713 D27 -3.09409 0.00675 0.00000 0.00428 0.00495 -3.08913 D28 -3.06585 0.00901 0.00000 0.03934 0.03853 -3.02731 D29 -1.01577 -0.00222 0.00000 0.01264 0.01280 -1.00297 D30 1.11097 0.01151 0.00000 0.03315 0.03298 1.14395 D31 -0.03809 -0.00003 0.00000 -0.00230 -0.00230 -0.04039 D32 -2.00344 -0.04111 0.00000 -0.13482 -0.13453 -2.13797 D33 1.93937 0.04086 0.00000 0.12897 0.12867 2.06805 D34 -0.02598 -0.00022 0.00000 -0.00355 -0.00355 -0.02953 D35 -0.05203 0.00028 0.00000 -0.00201 -0.00197 -0.05401 D36 2.03152 -0.01636 0.00000 -0.05764 -0.05873 1.97278 D37 -2.12514 0.00750 0.00000 0.05124 0.05241 -2.07273 D38 -2.10968 0.01688 0.00000 0.05633 0.05745 -2.05223 D39 -0.02613 0.00024 0.00000 0.00070 0.00069 -0.02544 D40 2.10040 0.02409 0.00000 0.10958 0.11183 2.21223 D41 2.01514 -0.00746 0.00000 -0.05668 -0.05778 1.95736 D42 -2.18450 -0.02410 0.00000 -0.11230 -0.11455 -2.29904 D43 -0.05797 -0.00024 0.00000 -0.00343 -0.00340 -0.06137 Item Value Threshold Converged? Maximum Force 0.133518 0.000450 NO RMS Force 0.022970 0.000300 NO Maximum Displacement 0.185191 0.001800 NO RMS Displacement 0.049518 0.001200 NO Predicted change in Energy=-4.991822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072682 1.334954 -0.272856 2 6 0 -3.020450 3.918659 -0.348826 3 6 0 -1.488743 2.218436 -1.210167 4 1 0 -1.634402 1.724663 -2.197468 5 6 0 -1.972208 3.588562 -1.230386 6 1 0 -2.358852 3.865412 -2.238413 7 1 0 -3.351142 4.953674 -0.317437 8 1 0 -1.674842 0.322650 -0.235088 9 6 0 -1.717103 3.609256 1.600264 10 1 0 -0.933317 4.391073 1.536510 11 1 0 -2.414278 3.827158 2.432727 12 6 0 -1.249426 2.356271 1.537737 13 1 0 -0.149107 2.288491 1.405747 14 1 0 -1.567990 1.691078 2.367094 15 1 0 -3.840681 3.226005 -0.199681 16 1 0 -3.146184 1.345943 -0.117882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.753101 0.000000 3 C 1.414241 2.445157 0.000000 4 H 2.011987 3.186256 1.113460 0.000000 5 C 2.450654 1.408872 1.453063 2.126848 0.000000 6 H 3.216912 2.002769 2.127653 2.260379 1.114566 7 H 3.838174 1.087013 3.427393 4.111962 2.144403 8 H 1.088330 3.841208 2.139957 2.412097 3.427131 9 C 2.967737 2.365036 3.144050 4.240436 2.842197 10 H 3.729856 2.851981 3.545855 4.641537 3.062521 11 H 3.694313 2.848307 4.088432 5.144648 3.697397 12 C 2.235864 3.022698 2.761748 3.807742 3.115038 13 H 2.725268 3.739062 2.939820 3.937914 3.458769 14 H 2.711250 3.801050 3.616792 4.565169 4.087260 15 H 2.589836 1.083879 2.750980 3.333595 2.164484 16 H 1.084686 2.586120 2.168281 2.598767 2.765000 6 7 8 9 10 6 H 0.000000 7 H 2.420558 0.000000 8 H 4.127026 4.925763 0.000000 9 C 3.900371 2.855717 3.764582 0.000000 10 H 4.069215 3.098309 4.498943 1.108884 0.000000 11 H 4.671625 3.116112 4.466047 1.107488 1.820564 12 C 4.215168 3.821699 2.731208 1.338881 2.059211 13 H 4.544178 4.508391 2.980728 2.059336 2.247874 14 H 5.154016 4.585943 2.941999 2.071151 2.895281 15 H 2.600209 1.799543 3.622373 2.810030 3.581133 16 H 3.385892 3.619054 1.796027 3.180705 4.111766 11 12 13 14 15 11 H 0.000000 12 C 2.078796 0.000000 13 H 2.924582 1.110279 0.000000 14 H 2.298554 1.109863 1.815026 0.000000 15 H 3.053782 3.238775 4.133286 3.756256 0.000000 16 H 3.632867 2.712845 3.491750 2.963937 2.005904 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 0.395151 1.379060 0.526638 2 6 0 0.609907 -1.365596 0.509082 3 6 0 1.149269 0.788747 -0.513994 4 1 0 2.157674 1.254342 -0.435677 5 6 0 1.239270 -0.661354 -0.536320 6 1 0 2.300369 -1.000584 -0.500962 7 1 0 0.624626 -2.451845 0.471062 8 1 0 0.297194 2.462861 0.511057 9 6 0 -1.574653 -0.737080 -0.143654 10 1 0 -1.713341 -1.208657 -1.137638 11 1 0 -2.232786 -1.216205 0.607232 12 6 0 -1.583905 0.601603 -0.164728 13 1 0 -1.703583 1.038829 -1.178251 14 1 0 -2.299569 1.080262 0.535634 15 1 0 0.671184 -0.994377 1.525564 16 1 0 0.488000 1.003095 1.539837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574280 3.3577820 2.3109228 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 139.9233644658 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000429 -0.000317 -0.000707 Ang= -0.10 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) = 0.276451941016 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0130 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 0.043272235 0.012494319 0.007676290 2 6 0.040176335 0.017681598 0.010845450 3 6 -0.086217279 0.035710183 -0.002900084 4 1 0.046152241 0.001445061 -0.006918479 5 6 -0.044522014 -0.082607572 -0.004621988 6 1 0.037433129 0.027867763 -0.005992845 7 1 0.000088646 0.010499248 0.004825114 8 1 0.006733493 -0.007947459 0.005266405 9 6 -0.021812876 0.057184426 0.008075276 10 1 -0.012272032 0.009108281 -0.018584389 11 1 -0.014573740 0.005398693 -0.015204197 12 6 0.023241692 -0.060336620 0.005972189 13 1 -0.004229398 -0.012591239 -0.018034720 14 1 -0.008796623 -0.013000681 -0.015711480 15 1 0.002196778 -0.013638951 0.023210921 16 1 -0.006870587 0.012732948 0.022096536 ------------------------------------------------------------------- Cartesian Forces: Max 0.086217279 RMS 0.028077735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069053488 RMS 0.014780017 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.11564 -0.00012 0.00078 0.00928 0.00954 Eigenvalues --- 0.01639 0.01798 0.02070 0.03038 0.03265 Eigenvalues --- 0.03282 0.03425 0.03682 0.03872 0.04223 Eigenvalues --- 0.04272 0.04520 0.04683 0.04834 0.05599 Eigenvalues --- 0.06668 0.06753 0.06794 0.08001 0.08309 Eigenvalues --- 0.10520 0.14636 0.15238 0.29361 0.31185 Eigenvalues --- 0.31515 0.31792 0.32054 0.34043 0.34356 Eigenvalues --- 0.38699 0.38840 0.40328 0.41366 0.47196 Eigenvalues --- 0.50361 0.92013 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 D21 1 -0.57421 -0.55869 -0.18675 0.18062 -0.17851 R10 D5 D42 D40 R5 1 -0.17834 0.17264 0.12737 -0.12058 0.11796 RFO step: Lambda0=4.420753070D-03 Lambda=-9.33732406D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.06229936 RMS(Int)= 0.00253001 Iteration 2 RMS(Cart)= 0.00274593 RMS(Int)= 0.00096220 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00096219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67253 -0.00286 0.00000 -0.02671 -0.02672 2.64581 R2 2.05665 0.01004 0.00000 0.00599 0.00599 2.06263 R3 4.22517 -0.03587 0.00000 0.12501 0.12495 4.35012 R4 2.04976 0.01009 0.00000 0.00605 0.00605 2.05581 R5 2.66238 -0.00188 0.00000 -0.01123 -0.01127 2.65111 R6 2.05416 0.01011 0.00000 0.00931 0.00931 2.06347 R7 4.46927 -0.03714 0.00000 -0.19386 -0.19376 4.27551 R8 2.04823 0.01025 0.00000 0.00859 0.00859 2.05683 R9 2.10413 -0.00054 0.00000 -0.00564 -0.00564 2.09849 R10 2.74589 -0.03488 0.00000 -0.02226 -0.02230 2.72359 R11 2.10623 -0.00064 0.00000 -0.00899 -0.00899 2.09723 R12 2.09549 -0.00118 0.00000 -0.00328 -0.00328 2.09220 R13 2.09285 -0.00119 0.00000 -0.00281 -0.00281 2.09004 R14 2.53012 0.06905 0.00000 0.01868 0.01873 2.54885 R15 2.09812 -0.00128 0.00000 -0.00717 -0.00717 2.09096 R16 2.09734 -0.00142 0.00000 -0.01017 -0.01017 2.08717 A1 2.04107 0.00647 0.00000 0.02348 0.02223 2.06330 A2 1.67028 0.00528 0.00000 -0.00962 -0.00961 1.66067 A3 2.09094 -0.00147 0.00000 0.01744 0.01630 2.10724 A4 1.83608 -0.01175 0.00000 -0.01798 -0.01739 1.81869 A5 1.94577 0.00478 0.00000 0.01937 0.01734 1.96310 A6 1.81737 -0.00896 0.00000 -0.06408 -0.06435 1.75302 A7 2.05727 0.00614 0.00000 0.00235 0.00193 2.05920 A8 1.64586 0.00559 0.00000 0.01923 0.01947 1.66533 A9 2.09373 -0.00165 0.00000 0.01291 0.01341 2.10714 A10 1.84255 -0.01160 0.00000 -0.02268 -0.02246 1.82009 A11 1.95442 0.00458 0.00000 0.00767 0.00689 1.96132 A12 1.79265 -0.00933 0.00000 -0.03471 -0.03530 1.75735 A13 1.83033 0.02259 0.00000 0.05757 0.05556 1.88589 A14 2.04979 0.00854 0.00000 0.00873 0.00949 2.05928 A15 1.94151 -0.00285 0.00000 0.02436 0.02210 1.96361 A16 2.04854 0.00902 0.00000 0.01245 0.01273 2.06127 A17 1.82307 0.02292 0.00000 0.06929 0.06692 1.88999 A18 1.94145 -0.00299 0.00000 0.02294 0.01993 1.96138 A19 1.82338 -0.01153 0.00000 -0.04976 -0.05012 1.77326 A20 1.82019 -0.01020 0.00000 -0.05670 -0.05704 1.76314 A21 1.85089 -0.00442 0.00000 0.04835 0.04771 1.89859 A22 1.92778 0.00065 0.00000 0.00976 0.00710 1.93488 A23 1.99351 0.00569 0.00000 0.01711 0.01824 2.01175 A24 2.02542 0.01459 0.00000 0.01729 0.01773 2.04316 A25 1.91419 -0.00574 0.00000 -0.04226 -0.04302 1.87118 A26 1.81393 -0.01081 0.00000 -0.03220 -0.03180 1.78214 A27 1.79842 -0.01041 0.00000 -0.02678 -0.02543 1.77300 A28 1.99199 0.00614 0.00000 0.01840 0.01690 2.00890 A29 2.01057 0.01550 0.00000 0.04219 0.04042 2.05100 A30 1.91421 0.00054 0.00000 0.02582 0.02386 1.93807 D1 1.02102 -0.01147 0.00000 -0.05250 -0.05257 0.96846 D2 -3.09666 0.00875 0.00000 0.03176 0.03320 -3.06346 D3 2.94545 -0.02014 0.00000 -0.07202 -0.07207 2.87337 D4 -1.17224 0.00008 0.00000 0.01224 0.01369 -1.15854 D5 -1.42019 -0.02789 0.00000 -0.14929 -0.15035 -1.57054 D6 0.74531 -0.00766 0.00000 -0.06503 -0.06458 0.68073 D7 1.07846 -0.01048 0.00000 -0.07730 -0.07599 1.00247 D8 -1.05809 -0.00846 0.00000 -0.05834 -0.05787 -1.11595 D9 -3.05523 -0.00116 0.00000 -0.06465 -0.06371 -3.11894 D10 -3.11148 -0.00478 0.00000 -0.06060 -0.06031 3.11140 D11 1.03516 -0.00277 0.00000 -0.04165 -0.04219 0.99297 D12 -0.96198 0.00454 0.00000 -0.04795 -0.04804 -1.01002 D13 -1.06298 -0.00831 0.00000 -0.07449 -0.07388 -1.13685 D14 3.08366 -0.00630 0.00000 -0.05554 -0.05575 3.02791 D15 1.08652 0.00100 0.00000 -0.06184 -0.06160 1.02491 D16 3.08346 -0.00863 0.00000 -0.01605 -0.01725 3.06621 D17 -1.04096 0.01158 0.00000 0.07700 0.07769 -0.96327 D18 1.16119 -0.00012 0.00000 -0.00166 -0.00316 1.15803 D19 -2.96322 0.02010 0.00000 0.09139 0.09178 -2.87145 D20 -0.71225 0.00784 0.00000 0.02400 0.02287 -0.68938 D21 1.44652 0.02806 0.00000 0.11705 0.11780 1.56432 D22 1.12603 0.00917 0.00000 -0.02560 -0.02700 1.09903 D23 -3.13281 0.00098 0.00000 -0.05844 -0.05773 3.09264 D24 -0.98589 0.01041 0.00000 -0.04366 -0.04449 -1.03038 D25 -0.97722 0.00347 0.00000 -0.02948 -0.03031 -1.00752 D26 1.04713 -0.00472 0.00000 -0.06232 -0.06104 0.98608 D27 -3.08913 0.00472 0.00000 -0.04754 -0.04780 -3.13694 D28 -3.02731 0.00703 0.00000 -0.01399 -0.01531 -3.04262 D29 -1.00297 -0.00116 0.00000 -0.04683 -0.04604 -1.04902 D30 1.14395 0.00828 0.00000 -0.03205 -0.03280 1.11115 D31 -0.04039 0.00018 0.00000 0.05328 0.05317 0.01278 D32 -2.13797 -0.03515 0.00000 -0.06876 -0.06928 -2.20725 D33 2.06805 0.03504 0.00000 0.15862 0.15914 2.22719 D34 -0.02953 -0.00029 0.00000 0.03659 0.03669 0.00715 D35 -0.05401 0.00020 0.00000 0.07144 0.07140 0.01740 D36 1.97278 -0.01347 0.00000 0.01380 0.01345 1.98623 D37 -2.07273 0.00773 0.00000 0.10846 0.10957 -1.96316 D38 -2.05223 0.01400 0.00000 0.09270 0.09238 -1.95985 D39 -0.02544 0.00032 0.00000 0.03506 0.03443 0.00899 D40 2.21223 0.02153 0.00000 0.12972 0.13055 2.34278 D41 1.95736 -0.00744 0.00000 0.04324 0.04289 2.00025 D42 -2.29904 -0.02111 0.00000 -0.01439 -0.01506 -2.31410 D43 -0.06137 0.00009 0.00000 0.08027 0.08106 0.01969 Item Value Threshold Converged? Maximum Force 0.069053 0.000450 NO RMS Force 0.014780 0.000300 NO Maximum Displacement 0.267100 0.001800 NO RMS Displacement 0.062431 0.001200 NO Predicted change in Energy=-3.755763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075937 1.306276 -0.313941 2 6 0 -3.011560 3.901874 -0.289961 3 6 0 -1.512175 2.215776 -1.216863 4 1 0 -1.539311 1.758220 -2.228326 5 6 0 -2.006245 3.569690 -1.210369 6 1 0 -2.330783 3.905882 -2.217009 7 1 0 -3.333795 4.943844 -0.237029 8 1 0 -1.654584 0.300647 -0.263536 9 6 0 -1.720179 3.622965 1.546737 10 1 0 -0.946649 4.400429 1.395167 11 1 0 -2.424103 3.918491 2.346982 12 6 0 -1.264232 2.353760 1.568356 13 1 0 -0.170462 2.245682 1.440692 14 1 0 -1.637424 1.691122 2.369304 15 1 0 -3.820869 3.206480 -0.075208 16 1 0 -3.143097 1.321148 -0.103121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.759184 0.000000 3 C 1.400102 2.439309 0.000000 4 H 2.038895 3.243459 1.110473 0.000000 5 C 2.435463 1.402910 1.441260 2.129715 0.000000 6 H 3.231805 2.043768 2.127644 2.288888 1.109809 7 H 3.849678 1.091942 3.423555 4.163368 2.144313 8 H 1.091499 3.848496 2.144023 2.449124 3.421521 9 C 2.992613 2.262502 3.108204 4.214390 2.772418 10 H 3.710811 2.711470 3.451844 4.523518 2.932863 11 H 3.745050 2.701639 4.053621 5.136446 3.598752 12 C 2.301983 2.983815 2.799636 3.852938 3.122560 13 H 2.755368 3.716177 2.977195 3.946272 3.485860 14 H 2.745943 3.721205 3.626506 4.599167 4.059446 15 H 2.590860 1.088427 2.759518 3.455269 2.171030 16 H 1.087886 2.590822 2.168106 2.698084 2.752158 6 7 8 9 10 6 H 0.000000 7 H 2.450249 0.000000 8 H 4.155842 4.937584 0.000000 9 C 3.823436 2.744139 3.784070 0.000000 10 H 3.899772 2.942420 4.478915 1.107146 0.000000 11 H 4.564963 2.925065 4.527225 1.106000 1.822385 12 C 4.227955 3.775055 2.779114 1.348791 2.078391 13 H 4.560924 4.483470 2.981640 2.076000 2.290736 14 H 5.140056 4.500094 2.977510 2.101304 2.960820 15 H 2.701265 1.811591 3.629342 2.686459 3.442188 16 H 3.436456 3.630182 1.811857 3.169398 4.068319 11 12 13 14 15 11 H 0.000000 12 C 2.097604 0.000000 13 H 2.949330 1.106486 0.000000 14 H 2.362315 1.104481 1.822590 0.000000 15 H 2.885294 3.156711 4.067745 3.611008 0.000000 16 H 3.642272 2.718502 3.474864 2.918359 2.003654 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 0.517858 1.377389 0.516391 2 6 0 0.463537 -1.381256 0.520442 3 6 0 1.208412 0.705610 -0.499548 4 1 0 2.239581 1.115341 -0.543840 5 6 0 1.187161 -0.735480 -0.493212 6 1 0 2.206443 -1.173241 -0.526456 7 1 0 0.388717 -2.469973 0.482544 8 1 0 0.468789 2.466954 0.473827 9 6 0 -1.565442 -0.657876 -0.171569 10 1 0 -1.639186 -1.125737 -1.172289 11 1 0 -2.229455 -1.167497 0.551349 12 6 0 -1.571105 0.690886 -0.164840 13 1 0 -1.657836 1.164894 -1.160886 14 1 0 -2.221436 1.194713 0.572117 15 1 0 0.475896 -1.002060 1.540604 16 1 0 0.525962 1.000965 1.537045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472122 3.4208547 2.3289897 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 140.1942471264 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 0.003448 0.005022 0.031589 Ang= 3.69 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) = 0.239215018551 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0113 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 0.035693378 0.005956635 0.009956247 2 6 0.032301025 0.017335852 0.007790358 3 6 -0.076171101 0.025557671 -0.008470618 4 1 0.043029895 0.002315966 -0.002113745 5 6 -0.042643923 -0.067872241 -0.007394878 6 1 0.034044566 0.026141056 -0.002398553 7 1 0.000196353 0.006804871 0.003279255 8 1 0.004539209 -0.005282142 0.003225322 9 6 -0.013774520 0.042208607 0.007723801 10 1 -0.009991237 0.005599665 -0.015803472 11 1 -0.012860479 0.002518155 -0.013717437 12 6 0.015537148 -0.039806687 0.006700013 13 1 -0.003635153 -0.011686284 -0.016284707 14 1 -0.008255510 -0.010413804 -0.013305624 15 1 0.005041970 -0.010376053 0.020096189 16 1 -0.003051621 0.010998734 0.020717849 ------------------------------------------------------------------- Cartesian Forces: Max 0.076171101 RMS 0.023342243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047641517 RMS 0.011877688 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.11369 -0.00011 0.00501 0.00928 0.00961 Eigenvalues --- 0.01653 0.01813 0.02091 0.03025 0.03263 Eigenvalues --- 0.03278 0.03419 0.03621 0.03865 0.04210 Eigenvalues --- 0.04233 0.04516 0.04597 0.04798 0.05515 Eigenvalues --- 0.06579 0.06709 0.06786 0.07986 0.08241 Eigenvalues --- 0.10414 0.14490 0.15070 0.29295 0.31184 Eigenvalues --- 0.31513 0.31792 0.32044 0.34045 0.34356 Eigenvalues --- 0.38697 0.38840 0.40327 0.41362 0.47196 Eigenvalues --- 0.50367 0.92014 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 R10 1 -0.59913 -0.54276 -0.18749 0.17935 -0.17927 D21 D5 D42 R5 R1 1 -0.17232 0.16544 0.13376 0.11594 0.11475 RFO step: Lambda0=3.062872954D-03 Lambda=-7.82284961D-02. 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)= 0.07611391 RMS(Int)= 0.00368640 Iteration 2 RMS(Cart)= 0.00369901 RMS(Int)= 0.00149232 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00149231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64581 0.00045 0.00000 -0.01316 -0.01211 2.63369 R2 2.06263 0.00677 0.00000 0.00883 0.00883 2.07147 R3 4.35012 -0.03099 0.00000 -0.17138 -0.17197 4.17815 R4 2.05581 0.00716 0.00000 0.00897 0.00897 2.06478 R5 2.65111 -0.00129 0.00000 -0.02961 -0.02968 2.62143 R6 2.06347 0.00659 0.00000 0.00461 0.00461 2.06808 R7 4.27551 -0.02997 0.00000 0.08240 0.08238 4.35789 R8 2.05683 0.00685 0.00000 0.00593 0.00593 2.06275 R9 2.09849 -0.00008 0.00000 -0.00861 -0.00861 2.08988 R10 2.72359 -0.02400 0.00000 -0.01298 -0.01196 2.71163 R11 2.09723 0.00014 0.00000 -0.00655 -0.00655 2.09068 R12 2.09220 -0.00088 0.00000 -0.00705 -0.00705 2.08515 R13 2.09004 -0.00107 0.00000 -0.00933 -0.00933 2.08071 R14 2.54885 0.04764 0.00000 0.01789 0.01680 2.56565 R15 2.09096 -0.00057 0.00000 -0.00295 -0.00295 2.08801 R16 2.08717 -0.00061 0.00000 -0.00343 -0.00343 2.08373 A1 2.06330 0.00507 0.00000 0.00243 0.00219 2.06549 A2 1.66067 0.00463 0.00000 0.05508 0.05541 1.71608 A3 2.10724 -0.00123 0.00000 0.01504 0.01642 2.12366 A4 1.81869 -0.00895 0.00000 -0.02751 -0.02776 1.79093 A5 1.96310 0.00338 0.00000 0.01086 0.00850 1.97161 A6 1.75302 -0.00899 0.00000 -0.08038 -0.08117 1.67184 A7 2.05920 0.00491 0.00000 0.02904 0.02761 2.08681 A8 1.66533 0.00482 0.00000 -0.04002 -0.03992 1.62542 A9 2.10714 -0.00119 0.00000 0.01350 0.01024 2.11738 A10 1.82009 -0.00914 0.00000 -0.01861 -0.01825 1.80184 A11 1.96132 0.00348 0.00000 0.02186 0.01975 1.98107 A12 1.75735 -0.00874 0.00000 -0.05231 -0.05193 1.70542 A13 1.88589 0.01839 0.00000 0.07629 0.07210 1.95798 A14 2.05928 0.00668 0.00000 0.02352 0.02316 2.08244 A15 1.96361 -0.00234 0.00000 0.02041 0.01508 1.97870 A16 2.06127 0.00639 0.00000 0.00640 0.00531 2.06658 A17 1.88999 0.01805 0.00000 0.07841 0.07570 1.96569 A18 1.96138 -0.00204 0.00000 0.02724 0.02280 1.98418 A19 1.77326 -0.00967 0.00000 -0.05593 -0.05431 1.71895 A20 1.76314 -0.00882 0.00000 -0.06905 -0.06793 1.69521 A21 1.89859 -0.00322 0.00000 0.00208 0.00000 1.89860 A22 1.93488 0.00025 0.00000 0.02374 0.01894 1.95382 A23 2.01175 0.00442 0.00000 0.02595 0.02465 2.03641 A24 2.04316 0.01145 0.00000 0.04208 0.04117 2.08433 A25 1.87118 -0.00230 0.00000 0.00816 0.00521 1.87638 A26 1.78214 -0.01006 0.00000 -0.05489 -0.05405 1.72809 A27 1.77300 -0.00913 0.00000 -0.03971 -0.03800 1.73500 A28 2.00890 0.00433 0.00000 0.01997 0.02014 2.02904 A29 2.05100 0.01102 0.00000 0.02869 0.02838 2.07937 A30 1.93807 0.00045 0.00000 0.01455 0.01167 1.94974 D1 0.96846 -0.01161 0.00000 -0.10828 -0.10942 0.85903 D2 -3.06346 0.00818 0.00000 0.01289 0.01431 -3.04915 D3 2.87337 -0.01787 0.00000 -0.10675 -0.10759 2.76579 D4 -1.15854 0.00192 0.00000 0.01442 0.01615 -1.14239 D5 -1.57054 -0.02593 0.00000 -0.16332 -0.16441 -1.73494 D6 0.68073 -0.00614 0.00000 -0.04215 -0.04067 0.64006 D7 1.00247 -0.00842 0.00000 -0.11613 -0.11577 0.88671 D8 -1.11595 -0.00736 0.00000 -0.11530 -0.11463 -1.23058 D9 -3.11894 -0.00156 0.00000 -0.09995 -0.10045 3.06379 D10 3.11140 -0.00371 0.00000 -0.10139 -0.10186 3.00954 D11 0.99297 -0.00265 0.00000 -0.10057 -0.10072 0.89225 D12 -1.01002 0.00315 0.00000 -0.08522 -0.08654 -1.09656 D13 -1.13685 -0.00640 0.00000 -0.12894 -0.12753 -1.26438 D14 3.02791 -0.00534 0.00000 -0.12812 -0.12639 2.90151 D15 1.02491 0.00047 0.00000 -0.11277 -0.11221 0.91270 D16 3.06621 -0.00818 0.00000 -0.05646 -0.05790 3.00830 D17 -0.96327 0.01169 0.00000 0.06288 0.06327 -0.90000 D18 1.15803 -0.00179 0.00000 -0.01918 -0.01965 1.13838 D19 -2.87145 0.01808 0.00000 0.10016 0.10153 -2.76992 D20 -0.68938 0.00586 0.00000 0.06545 0.06519 -0.62419 D21 1.56432 0.02573 0.00000 0.18479 0.18637 1.75069 D22 1.09903 0.00685 0.00000 -0.07280 -0.07375 1.02528 D23 3.09264 0.00140 0.00000 -0.08620 -0.08562 3.00702 D24 -1.03038 0.00835 0.00000 -0.07398 -0.07400 -1.10438 D25 -1.00752 0.00231 0.00000 -0.08474 -0.08543 -1.09295 D26 0.98608 -0.00314 0.00000 -0.09815 -0.09730 0.88878 D27 -3.13694 0.00381 0.00000 -0.08592 -0.08568 3.06057 D28 -3.04262 0.00494 0.00000 -0.08235 -0.08269 -3.12532 D29 -1.04902 -0.00051 0.00000 -0.09575 -0.09456 -1.14358 D30 1.11115 0.00644 0.00000 -0.08353 -0.08294 1.02821 D31 0.01278 -0.00016 0.00000 -0.03658 -0.03603 -0.02325 D32 -2.20725 -0.03042 0.00000 -0.18385 -0.18321 -2.39046 D33 2.22719 0.03047 0.00000 0.11604 0.11612 2.34331 D34 0.00715 0.00021 0.00000 -0.03123 -0.03106 -0.02390 D35 0.01740 -0.00029 0.00000 0.09703 0.09788 0.11527 D36 1.98623 -0.01179 0.00000 0.04557 0.04543 2.03166 D37 -1.96316 0.00662 0.00000 0.12519 0.12635 -1.83681 D38 -1.95985 0.01134 0.00000 0.15044 0.15171 -1.80814 D39 0.00899 -0.00016 0.00000 0.09899 0.09926 0.10825 D40 2.34278 0.01826 0.00000 0.17860 0.18018 2.52296 D41 2.00025 -0.00697 0.00000 0.03577 0.03517 2.03542 D42 -2.31410 -0.01847 0.00000 -0.01569 -0.01727 -2.33137 D43 0.01969 -0.00006 0.00000 0.06393 0.06365 0.08334 Item Value Threshold Converged? Maximum Force 0.047642 0.000450 NO RMS Force 0.011878 0.000300 NO Maximum Displacement 0.265820 0.001800 NO RMS Displacement 0.076316 0.001200 NO Predicted change in Energy=-4.000039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038137 1.328509 -0.273251 2 6 0 -3.069849 3.906949 -0.304991 3 6 0 -1.550033 2.245165 -1.202697 4 1 0 -1.454382 1.804997 -2.212727 5 6 0 -2.071270 3.582052 -1.211417 6 1 0 -2.273760 3.973511 -2.226184 7 1 0 -3.393111 4.947978 -0.207866 8 1 0 -1.568229 0.339518 -0.221493 9 6 0 -1.687280 3.611144 1.516841 10 1 0 -0.911663 4.350818 1.254501 11 1 0 -2.381914 3.996159 2.279463 12 6 0 -1.298670 2.311127 1.564163 13 1 0 -0.217637 2.119288 1.439963 14 1 0 -1.747369 1.643718 2.318552 15 1 0 -3.838460 3.184416 -0.024468 16 1 0 -3.089641 1.316935 0.023486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.777371 0.000000 3 C 1.393691 2.424302 0.000000 4 H 2.080716 3.266097 1.105919 0.000000 5 C 2.441252 1.387201 1.434932 2.130985 0.000000 6 H 3.296286 2.080666 2.135061 2.318192 1.106342 7 H 3.865331 1.094383 3.419330 4.201959 2.149449 8 H 1.096173 3.871486 2.143499 2.474996 3.427394 9 C 2.921978 2.306094 3.046411 4.150432 2.755302 10 H 3.568939 2.699408 3.298351 4.335599 2.831332 11 H 3.708219 2.675933 3.985404 5.083431 3.529055 12 C 2.210982 3.029432 2.779037 3.813832 3.148969 13 H 2.621956 3.791531 2.962225 3.869168 3.550416 14 H 2.627041 3.708658 3.577691 4.543604 4.040140 15 H 2.597585 1.091562 2.739948 3.517826 2.165623 16 H 1.092633 2.610835 2.176127 2.812992 2.773594 6 7 8 9 10 6 H 0.000000 7 H 2.505222 0.000000 8 H 4.209807 4.956641 0.000000 9 C 3.805983 2.769765 3.706685 0.000000 10 H 3.756706 2.941547 4.324369 1.103414 0.000000 11 H 4.507001 2.848733 4.504208 1.101066 1.827010 12 C 4.252182 3.805226 2.673663 1.357682 2.099048 13 H 4.594172 4.560752 2.784262 2.095565 2.344311 14 H 5.134165 4.473185 2.860919 2.125351 3.026384 15 H 2.813984 1.828147 3.645026 2.680542 3.400352 16 H 3.575482 3.651040 1.824843 3.075731 3.932357 11 12 13 14 15 11 H 0.000000 12 C 2.127065 0.000000 13 H 2.985214 1.104925 0.000000 14 H 2.436833 1.102664 1.827065 0.000000 15 H 2.844037 3.120403 4.048384 3.498021 0.000000 16 H 3.573311 2.563139 3.301300 2.678770 2.012589 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 0.255133 1.422031 0.495711 2 6 0 0.685082 -1.321496 0.540389 3 6 0 1.088558 0.848334 -0.462751 4 1 0 2.017882 1.429544 -0.609748 5 6 0 1.300653 -0.570784 -0.450486 6 1 0 2.354887 -0.864018 -0.613576 7 1 0 0.729496 -2.414082 0.496174 8 1 0 0.033818 2.492889 0.419036 9 6 0 -1.432633 -0.847070 -0.239531 10 1 0 -1.325284 -1.253389 -1.259777 11 1 0 -1.979610 -1.536253 0.422427 12 6 0 -1.647665 0.489407 -0.135173 13 1 0 -1.801877 1.035183 -1.083439 14 1 0 -2.306926 0.866353 0.664299 15 1 0 0.559402 -0.931453 1.552110 16 1 0 0.223448 1.052692 1.523540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456500 3.4911918 2.3500033 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 140.5552077096 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997305 -0.004828 0.007024 -0.072870 Ang= -8.41 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) = 0.200225019739 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0094 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 0.027036529 0.002767891 0.005084578 2 6 0.022212038 0.017247269 0.009343414 3 6 -0.064815947 0.014835634 -0.011095830 4 1 0.037436711 0.002606613 0.001673438 5 6 -0.035625870 -0.057981475 -0.012392471 6 1 0.029783895 0.023403266 0.002756856 7 1 -0.000422259 0.003718075 0.000794911 8 1 0.002229744 -0.002740793 0.001415561 9 6 -0.004429474 0.025982049 0.006969497 10 1 -0.007469613 0.003705344 -0.011979568 11 1 -0.011920964 0.000332132 -0.011142367 12 6 0.009544041 -0.022238077 0.008719235 13 1 -0.003553438 -0.008480822 -0.013776311 14 1 -0.006922536 -0.005925381 -0.010079766 15 1 0.006658645 -0.006680802 0.017761348 16 1 0.000258498 0.009449078 0.015947476 ------------------------------------------------------------------- Cartesian Forces: Max 0.064815947 RMS 0.018789176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026605101 RMS 0.008822761 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.11256 0.00079 0.00616 0.00928 0.01008 Eigenvalues --- 0.01646 0.01897 0.02074 0.02991 0.03252 Eigenvalues --- 0.03265 0.03398 0.03559 0.03797 0.04178 Eigenvalues --- 0.04220 0.04507 0.04610 0.04735 0.05430 Eigenvalues --- 0.06553 0.06598 0.06806 0.07939 0.08121 Eigenvalues --- 0.10207 0.14256 0.14845 0.29238 0.31188 Eigenvalues --- 0.31514 0.31790 0.32029 0.34049 0.34355 Eigenvalues --- 0.38696 0.38839 0.40331 0.41347 0.47218 Eigenvalues --- 0.50313 0.91939 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 R10 1 -0.59197 -0.55676 -0.18763 0.17956 -0.17755 D21 D5 D42 R1 D40 1 -0.17044 0.16161 0.13923 0.11769 -0.10938 RFO step: Lambda0=1.282615504D-03 Lambda=-5.93794966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.06420312 RMS(Int)= 0.00688055 Iteration 2 RMS(Cart)= 0.00602214 RMS(Int)= 0.00240778 Iteration 3 RMS(Cart)= 0.00005553 RMS(Int)= 0.00240707 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00240707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00088 0.00000 -0.02448 -0.02406 2.60964 R2 2.07147 0.00350 0.00000 0.00503 0.00503 2.07650 R3 4.17815 -0.01980 0.00000 -0.04680 -0.04731 4.13084 R4 2.06478 0.00398 0.00000 0.00745 0.00745 2.07223 R5 2.62143 0.00274 0.00000 -0.01461 -0.01363 2.60780 R6 2.06808 0.00373 0.00000 0.00574 0.00574 2.07382 R7 4.35789 -0.02359 0.00000 -0.12670 -0.12712 4.23076 R8 2.06275 0.00430 0.00000 0.00804 0.00804 2.07080 R9 2.08988 0.00067 0.00000 -0.00939 -0.00939 2.08050 R10 2.71163 -0.01707 0.00000 -0.02118 -0.01977 2.69186 R11 2.09068 0.00030 0.00000 -0.01077 -0.01077 2.07991 R12 2.08515 0.00008 0.00000 -0.00274 -0.00274 2.08241 R13 2.08071 -0.00008 0.00000 -0.00572 -0.00572 2.07499 R14 2.56565 0.02661 0.00000 0.01547 0.01409 2.57974 R15 2.08801 -0.00046 0.00000 -0.00602 -0.00602 2.08199 R16 2.08373 -0.00049 0.00000 -0.00594 -0.00594 2.07779 A1 2.06549 0.00338 0.00000 0.02158 0.02055 2.08604 A2 1.71608 0.00447 0.00000 0.01520 0.01708 1.73316 A3 2.12366 -0.00090 0.00000 0.00931 0.00811 2.13176 A4 1.79093 -0.00653 0.00000 -0.02506 -0.02621 1.76472 A5 1.97161 0.00226 0.00000 0.01795 0.01508 1.98668 A6 1.67184 -0.00776 0.00000 -0.08766 -0.08803 1.58382 A7 2.08681 0.00357 0.00000 0.01559 0.01447 2.10127 A8 1.62542 0.00381 0.00000 0.02922 0.03117 1.65658 A9 2.11738 -0.00117 0.00000 0.00748 0.00729 2.12467 A10 1.80184 -0.00627 0.00000 -0.02536 -0.02681 1.77503 A11 1.98107 0.00214 0.00000 0.01797 0.01486 1.99592 A12 1.70542 -0.00784 0.00000 -0.09520 -0.09563 1.60980 A13 1.95798 0.01229 0.00000 0.08861 0.08119 2.03917 A14 2.08244 0.00326 0.00000 0.01151 0.00949 2.09193 A15 1.97870 -0.00039 0.00000 0.03930 0.02991 2.00860 A16 2.06658 0.00499 0.00000 0.02614 0.02396 2.09054 A17 1.96569 0.01304 0.00000 0.09346 0.08546 2.05115 A18 1.98418 -0.00209 0.00000 0.02640 0.01554 1.99972 A19 1.71895 -0.00669 0.00000 -0.06146 -0.06099 1.65796 A20 1.69521 -0.00785 0.00000 -0.07884 -0.07743 1.61778 A21 1.89860 -0.00142 0.00000 0.01102 0.01034 1.90894 A22 1.95382 0.00014 0.00000 0.02087 0.01545 1.96927 A23 2.03641 0.00206 0.00000 0.01758 0.01655 2.05296 A24 2.08433 0.00792 0.00000 0.04389 0.04201 2.12634 A25 1.87638 -0.00113 0.00000 0.01025 0.00961 1.88600 A26 1.72809 -0.00867 0.00000 -0.08263 -0.08152 1.64657 A27 1.73500 -0.00583 0.00000 -0.05911 -0.05851 1.67649 A28 2.02904 0.00352 0.00000 0.03260 0.03110 2.06013 A29 2.07937 0.00635 0.00000 0.03325 0.03183 2.11120 A30 1.94974 0.00037 0.00000 0.02042 0.01482 1.96456 D1 0.85903 -0.01140 0.00000 -0.13446 -0.13611 0.72293 D2 -3.04915 0.00693 0.00000 0.05267 0.05381 -2.99534 D3 2.76579 -0.01520 0.00000 -0.14734 -0.14932 2.61647 D4 -1.14239 0.00313 0.00000 0.03979 0.04060 -1.10179 D5 -1.73494 -0.02187 0.00000 -0.24058 -0.24219 -1.97713 D6 0.64006 -0.00355 0.00000 -0.05345 -0.05227 0.58779 D7 0.88671 -0.00549 0.00000 -0.03360 -0.03293 0.85378 D8 -1.23058 -0.00494 0.00000 -0.03531 -0.03396 -1.26454 D9 3.06379 -0.00170 0.00000 -0.02121 -0.02199 3.04180 D10 3.00954 -0.00232 0.00000 -0.01289 -0.01331 2.99623 D11 0.89225 -0.00177 0.00000 -0.01461 -0.01434 0.87791 D12 -1.09656 0.00147 0.00000 -0.00050 -0.00237 -1.09893 D13 -1.26438 -0.00365 0.00000 -0.02535 -0.02459 -1.28897 D14 2.90151 -0.00311 0.00000 -0.02707 -0.02562 2.87589 D15 0.91270 0.00013 0.00000 -0.01296 -0.01365 0.89905 D16 3.00830 -0.00648 0.00000 -0.03689 -0.03846 2.96985 D17 -0.90000 0.01173 0.00000 0.14970 0.15195 -0.74805 D18 1.13838 -0.00229 0.00000 -0.02860 -0.02985 1.10853 D19 -2.76992 0.01593 0.00000 0.15799 0.16056 -2.60936 D20 -0.62419 0.00479 0.00000 0.06433 0.06257 -0.56162 D21 1.75069 0.02300 0.00000 0.25092 0.25298 2.00367 D22 1.02528 0.00515 0.00000 0.02981 0.02816 1.05344 D23 3.00702 0.00225 0.00000 0.02181 0.02223 3.02925 D24 -1.10438 0.00669 0.00000 0.03613 0.03533 -1.06905 D25 -1.09295 0.00153 0.00000 0.00970 0.00943 -1.08352 D26 0.88878 -0.00138 0.00000 0.00171 0.00350 0.89228 D27 3.06057 0.00307 0.00000 0.01602 0.01660 3.07717 D28 -3.12532 0.00353 0.00000 0.02885 0.02695 -3.09836 D29 -1.14358 0.00062 0.00000 0.02086 0.02102 -1.12255 D30 1.02821 0.00507 0.00000 0.03518 0.03413 1.06234 D31 -0.02325 0.00102 0.00000 0.01357 0.01314 -0.01011 D32 -2.39046 -0.02368 0.00000 -0.20268 -0.20100 -2.59146 D33 2.34331 0.02474 0.00000 0.22265 0.22108 2.56439 D34 -0.02390 0.00003 0.00000 0.00640 0.00695 -0.01696 D35 0.11527 0.00105 0.00000 0.00728 0.00693 0.12220 D36 2.03166 -0.00851 0.00000 -0.07088 -0.07165 1.96001 D37 -1.83681 0.00573 0.00000 0.05652 0.05716 -1.77965 D38 -1.80814 0.00919 0.00000 0.06695 0.06721 -1.74093 D39 0.10825 -0.00038 0.00000 -0.01121 -0.01137 0.09688 D40 2.52296 0.01387 0.00000 0.11619 0.11744 2.64040 D41 2.03542 -0.00554 0.00000 -0.06079 -0.06186 1.97356 D42 -2.33137 -0.01510 0.00000 -0.13896 -0.14045 -2.47182 D43 0.08334 -0.00086 0.00000 -0.01156 -0.01163 0.07171 Item Value Threshold Converged? Maximum Force 0.026605 0.000450 NO RMS Force 0.008823 0.000300 NO Maximum Displacement 0.270624 0.001800 NO RMS Displacement 0.068377 0.001200 NO Predicted change in Energy=-4.194897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036210 1.312651 -0.267646 2 6 0 -3.065514 3.913820 -0.270213 3 6 0 -1.602730 2.222630 -1.211621 4 1 0 -1.345756 1.823850 -2.205115 5 6 0 -2.122318 3.548958 -1.209161 6 1 0 -2.186513 4.017279 -2.203127 7 1 0 -3.354197 4.966089 -0.153064 8 1 0 -1.535394 0.338075 -0.185044 9 6 0 -1.711422 3.616038 1.487654 10 1 0 -0.967234 4.360993 1.162775 11 1 0 -2.447814 4.027896 2.190353 12 6 0 -1.318216 2.309813 1.540258 13 1 0 -0.258217 2.079893 1.346940 14 1 0 -1.779285 1.608421 2.250477 15 1 0 -3.798489 3.198082 0.118740 16 1 0 -3.062095 1.317799 0.119670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.797418 0.000000 3 C 1.380962 2.426130 0.000000 4 H 2.119396 3.327069 1.100951 0.000000 5 C 2.427948 1.379987 1.424473 2.137983 0.000000 6 H 3.329217 2.125912 2.131819 2.349044 1.100643 7 H 3.885592 1.097421 3.422681 4.256573 2.154327 8 H 1.098835 3.890305 2.147078 2.514792 3.420974 9 C 2.914130 2.238824 3.039652 4.120946 2.728762 10 H 3.532874 2.579960 3.257945 4.233563 2.760380 11 H 3.685611 2.539479 3.942915 5.039096 3.448481 12 C 2.185947 2.983905 2.767921 3.776869 3.121115 13 H 2.521271 3.722820 2.893842 3.723627 3.488076 14 H 2.548418 3.650086 3.520589 4.481814 3.981513 15 H 2.609554 1.095819 2.746402 3.647563 2.167022 16 H 1.096577 2.625137 2.172741 2.933689 2.761710 6 7 8 9 10 6 H 0.000000 7 H 2.542928 0.000000 8 H 4.246547 4.972683 0.000000 9 C 3.742802 2.685759 3.684284 0.000000 10 H 3.596398 2.791982 4.280571 1.101962 0.000000 11 H 4.401256 2.682040 4.482164 1.098037 1.832754 12 C 4.205034 3.750781 2.628989 1.365138 2.114952 13 H 4.480488 4.490572 2.648034 2.119281 2.395838 14 H 5.079667 4.419422 2.757721 2.148728 3.069067 15 H 2.942893 1.843129 3.659717 2.530704 3.233942 16 H 3.667318 3.670113 1.839437 2.996265 3.838951 11 12 13 14 15 11 H 0.000000 12 C 2.156484 0.000000 13 H 3.049655 1.101742 0.000000 14 H 2.510857 1.099521 1.830933 0.000000 15 H 2.608543 2.993575 3.910544 3.338938 0.000000 16 H 3.465501 2.458308 3.154158 2.504077 2.019342 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 0.267333 1.428743 0.490892 2 6 0 0.607016 -1.347652 0.533274 3 6 0 1.128683 0.827725 -0.405717 4 1 0 2.022784 1.400643 -0.696306 5 6 0 1.297049 -0.586654 -0.388193 6 1 0 2.299137 -0.932060 -0.684721 7 1 0 0.600946 -2.442345 0.456187 8 1 0 0.034965 2.497514 0.385187 9 6 0 -1.418470 -0.825023 -0.264596 10 1 0 -1.236086 -1.240382 -1.268853 11 1 0 -1.922312 -1.534666 0.404909 12 6 0 -1.611579 0.522520 -0.162415 13 1 0 -1.668195 1.109596 -1.092991 14 1 0 -2.230378 0.945935 0.641795 15 1 0 0.360946 -0.963363 1.529562 16 1 0 0.118002 1.041170 1.505765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4363970 3.6180792 2.3792062 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 141.1694911031 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.001291 0.011916 0.011123 Ang= -1.87 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) = 0.158711519661 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0074 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 0.017648830 -0.003720122 0.006686264 2 6 0.015051246 0.012692396 0.007238229 3 6 -0.049201934 0.009575710 -0.013533597 4 1 0.029398120 0.002209198 0.004737042 5 6 -0.029785941 -0.040566669 -0.014355167 6 1 0.022490434 0.019133218 0.005246436 7 1 -0.000990056 0.000855346 -0.001466945 8 1 -0.000127899 -0.001251391 -0.000793834 9 6 0.001229378 0.013626677 0.005509107 10 1 -0.004548228 0.001989371 -0.007149754 11 1 -0.008038432 -0.002200671 -0.006240188 12 6 0.006648806 -0.008896704 0.007653813 13 1 -0.002029331 -0.004435951 -0.008927167 14 1 -0.005925675 -0.002661029 -0.005851977 15 1 0.006223984 -0.002862804 0.011211762 16 1 0.001956699 0.006513425 0.010035976 ------------------------------------------------------------------- Cartesian Forces: Max 0.049201934 RMS 0.013787772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017038781 RMS 0.005545944 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.11132 0.00085 0.00661 0.00929 0.01047 Eigenvalues --- 0.01665 0.01887 0.02066 0.02920 0.03025 Eigenvalues --- 0.03244 0.03249 0.03515 0.03687 0.04145 Eigenvalues --- 0.04180 0.04491 0.04610 0.04674 0.05335 Eigenvalues --- 0.06253 0.06747 0.06776 0.07704 0.08001 Eigenvalues --- 0.09902 0.13957 0.14535 0.29054 0.31185 Eigenvalues --- 0.31509 0.31789 0.31999 0.34051 0.34351 Eigenvalues --- 0.38692 0.38839 0.40321 0.41333 0.47188 Eigenvalues --- 0.50265 0.91844 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 R10 1 0.60291 0.55801 0.18551 -0.17781 0.17644 D21 D5 D42 R1 D40 1 0.16375 -0.15520 -0.13755 -0.11420 0.10880 RFO step: Lambda0=2.609992809D-04 Lambda=-3.67726858D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05400312 RMS(Int)= 0.01144823 Iteration 2 RMS(Cart)= 0.00895853 RMS(Int)= 0.00289865 Iteration 3 RMS(Cart)= 0.00015144 RMS(Int)= 0.00289416 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00289416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60964 0.00369 0.00000 0.00314 0.00351 2.61315 R2 2.07650 0.00099 0.00000 0.00020 0.00020 2.07670 R3 4.13084 -0.00946 0.00000 -0.04420 -0.04439 4.08645 R4 2.07223 0.00174 0.00000 0.00611 0.00611 2.07834 R5 2.60780 0.00196 0.00000 -0.00113 -0.00020 2.60760 R6 2.07382 0.00092 0.00000 0.00108 0.00108 2.07491 R7 4.23076 -0.01210 0.00000 -0.10667 -0.10735 4.12341 R8 2.07080 0.00169 0.00000 0.00635 0.00635 2.07715 R9 2.08050 0.00179 0.00000 -0.00246 -0.00246 2.07804 R10 2.69186 -0.00884 0.00000 -0.05140 -0.05013 2.64173 R11 2.07991 0.00209 0.00000 -0.00074 -0.00074 2.07918 R12 2.08241 0.00038 0.00000 -0.00069 -0.00069 2.08171 R13 2.07499 0.00057 0.00000 0.00089 0.00089 2.07588 R14 2.57974 0.01081 0.00000 0.01427 0.01305 2.59279 R15 2.08199 0.00054 0.00000 0.00006 0.00006 2.08205 R16 2.07779 0.00040 0.00000 -0.00037 -0.00037 2.07742 A1 2.08604 0.00219 0.00000 0.01672 0.01568 2.10173 A2 1.73316 0.00247 0.00000 0.02305 0.02449 1.75766 A3 2.13176 -0.00113 0.00000 -0.01461 -0.01398 2.11779 A4 1.76472 -0.00322 0.00000 -0.01352 -0.01462 1.75010 A5 1.98668 0.00102 0.00000 0.01873 0.01770 2.00438 A6 1.58382 -0.00470 0.00000 -0.06352 -0.06396 1.51986 A7 2.10127 0.00176 0.00000 0.01364 0.01233 2.11360 A8 1.65658 0.00357 0.00000 0.04690 0.04920 1.70578 A9 2.12467 -0.00093 0.00000 -0.00853 -0.00685 2.11781 A10 1.77503 -0.00375 0.00000 -0.02428 -0.02531 1.74972 A11 1.99592 0.00099 0.00000 0.01326 0.01139 2.00732 A12 1.60980 -0.00523 0.00000 -0.07756 -0.07882 1.53098 A13 2.03917 0.00564 0.00000 0.05118 0.03903 2.07819 A14 2.09193 0.00214 0.00000 0.02190 0.01834 2.11027 A15 2.00860 0.00042 0.00000 0.05312 0.04056 2.04917 A16 2.09054 0.00181 0.00000 0.01786 0.01496 2.10551 A17 2.05115 0.00556 0.00000 0.04335 0.03041 2.08156 A18 1.99972 0.00079 0.00000 0.06412 0.05187 2.05159 A19 1.65796 -0.00438 0.00000 -0.05020 -0.04933 1.60863 A20 1.61778 -0.00392 0.00000 -0.05076 -0.04937 1.56841 A21 1.90894 -0.00036 0.00000 0.00247 0.00067 1.90960 A22 1.96927 0.00039 0.00000 0.02079 0.01786 1.98713 A23 2.05296 0.00124 0.00000 0.01552 0.01550 2.06845 A24 2.12634 0.00287 0.00000 0.01592 0.01396 2.14030 A25 1.88600 0.00017 0.00000 0.01678 0.01589 1.90189 A26 1.64657 -0.00490 0.00000 -0.06639 -0.06558 1.58098 A27 1.67649 -0.00389 0.00000 -0.05372 -0.05310 1.62339 A28 2.06013 0.00119 0.00000 0.01759 0.01744 2.07758 A29 2.11120 0.00281 0.00000 0.01603 0.01466 2.12586 A30 1.96456 0.00062 0.00000 0.02245 0.01876 1.98332 D1 0.72293 -0.01041 0.00000 -0.20141 -0.20245 0.52048 D2 -2.99534 0.00469 0.00000 0.04597 0.04634 -2.94900 D3 2.61647 -0.01189 0.00000 -0.19662 -0.19789 2.41858 D4 -1.10179 0.00322 0.00000 0.05076 0.05090 -1.05089 D5 -1.97713 -0.01621 0.00000 -0.26165 -0.26218 -2.23932 D6 0.58779 -0.00111 0.00000 -0.01426 -0.01339 0.57440 D7 0.85378 -0.00374 0.00000 -0.04433 -0.04286 0.81092 D8 -1.26454 -0.00300 0.00000 -0.03991 -0.03840 -1.30295 D9 3.04180 -0.00241 0.00000 -0.04595 -0.04609 2.99571 D10 2.99623 -0.00160 0.00000 -0.02300 -0.02257 2.97366 D11 0.87791 -0.00085 0.00000 -0.01858 -0.01812 0.85979 D12 -1.09893 -0.00026 0.00000 -0.02462 -0.02581 -1.12474 D13 -1.28897 -0.00193 0.00000 -0.01930 -0.01820 -1.30718 D14 2.87589 -0.00118 0.00000 -0.01488 -0.01375 2.86214 D15 0.89905 -0.00059 0.00000 -0.02092 -0.02144 0.87761 D16 2.96985 -0.00419 0.00000 -0.03438 -0.03432 2.93553 D17 -0.74805 0.01112 0.00000 0.21772 0.21819 -0.52985 D18 1.10853 -0.00248 0.00000 -0.03904 -0.03978 1.06875 D19 -2.60936 0.01283 0.00000 0.21306 0.21272 -2.39664 D20 -0.56162 0.00161 0.00000 0.02459 0.02390 -0.53773 D21 2.00367 0.01692 0.00000 0.27670 0.27640 2.28007 D22 1.05344 0.00294 0.00000 0.03897 0.03774 1.09118 D23 3.02925 0.00250 0.00000 0.04963 0.04929 3.07854 D24 -1.06905 0.00373 0.00000 0.04443 0.04277 -1.02628 D25 -1.08352 0.00090 0.00000 0.01629 0.01639 -1.06713 D26 0.89228 0.00045 0.00000 0.02695 0.02793 0.92022 D27 3.07717 0.00169 0.00000 0.02174 0.02142 3.09859 D28 -3.09836 0.00170 0.00000 0.02529 0.02392 -3.07444 D29 -1.12255 0.00126 0.00000 0.03594 0.03546 -1.08709 D30 1.06234 0.00249 0.00000 0.03074 0.02894 1.09128 D31 -0.01011 0.00056 0.00000 0.01300 0.01309 0.00297 D32 -2.59146 -0.01581 0.00000 -0.22611 -0.22876 -2.82022 D33 2.56439 0.01704 0.00000 0.25588 0.25756 2.82195 D34 -0.01696 0.00066 0.00000 0.01677 0.01571 -0.00124 D35 0.12220 -0.00008 0.00000 0.00035 0.00009 0.12229 D36 1.96001 -0.00542 0.00000 -0.06217 -0.06235 1.89766 D37 -1.77965 0.00326 0.00000 0.04827 0.04884 -1.73080 D38 -1.74093 0.00496 0.00000 0.05307 0.05306 -1.68787 D39 0.09688 -0.00039 0.00000 -0.00945 -0.00938 0.08750 D40 2.64040 0.00830 0.00000 0.10099 0.10182 2.74222 D41 1.97356 -0.00387 0.00000 -0.05496 -0.05596 1.91760 D42 -2.47182 -0.00922 0.00000 -0.11748 -0.11840 -2.59022 D43 0.07171 -0.00053 0.00000 -0.00704 -0.00720 0.06450 Item Value Threshold Converged? Maximum Force 0.017039 0.000450 NO RMS Force 0.005546 0.000300 NO Maximum Displacement 0.215428 0.001800 NO RMS Displacement 0.060316 0.001200 NO Predicted change in Energy=-2.848713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037064 1.294744 -0.256639 2 6 0 -3.054826 3.915485 -0.243507 3 6 0 -1.673289 2.202562 -1.234248 4 1 0 -1.243170 1.830558 -2.175441 5 6 0 -2.180486 3.505240 -1.229054 6 1 0 -2.117734 4.079468 -2.165472 7 1 0 -3.308346 4.976156 -0.115849 8 1 0 -1.503818 0.338841 -0.158808 9 6 0 -1.728944 3.624771 1.464916 10 1 0 -1.013694 4.374310 1.090584 11 1 0 -2.499142 4.038865 2.129776 12 6 0 -1.334213 2.311790 1.517577 13 1 0 -0.292666 2.055980 1.265290 14 1 0 -1.814449 1.589082 2.192542 15 1 0 -3.751000 3.210695 0.232740 16 1 0 -3.038566 1.313737 0.197470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.811458 0.000000 3 C 1.382818 2.413362 0.000000 4 H 2.144566 3.370666 1.099651 0.000000 5 C 2.419184 1.379883 1.397943 2.139806 0.000000 6 H 3.377105 2.144524 2.141842 2.412998 1.100252 7 H 3.897278 1.097994 3.408379 4.289715 2.162149 8 H 1.098942 3.899383 2.158414 2.521897 3.410189 9 C 2.913369 2.182015 3.051436 4.087466 2.734164 10 H 3.513691 2.481237 3.249061 4.146113 2.738139 11 H 3.665883 2.440590 3.920549 4.998898 3.415851 12 C 2.162458 2.938326 2.774787 3.725353 3.111990 13 H 2.436940 3.655647 2.859248 3.576717 3.447604 14 H 2.476829 3.589571 3.484132 4.411796 3.938650 15 H 2.616857 1.099181 2.735922 3.740765 2.165667 16 H 1.099810 2.638904 2.168826 3.020141 2.752082 6 7 8 9 10 6 H 0.000000 7 H 2.534277 0.000000 8 H 4.289043 4.976229 0.000000 9 C 3.679351 2.611431 3.672125 0.000000 10 H 3.450759 2.661415 4.252789 1.101596 0.000000 11 H 4.312341 2.564402 4.463012 1.098508 1.843638 12 C 4.159741 3.696502 2.594525 1.372044 2.130503 13 H 4.381268 4.419197 2.538408 2.136317 2.434144 14 H 5.028548 4.362645 2.681127 2.163511 3.100486 15 H 3.028820 1.853190 3.667517 2.403837 3.095601 16 H 3.752425 3.685683 1.852784 2.943197 3.776885 11 12 13 14 15 11 H 0.000000 12 C 2.171322 0.000000 13 H 3.089937 1.101775 0.000000 14 H 2.544442 1.099323 1.842176 0.000000 15 H 2.419042 2.880919 3.789407 3.196980 0.000000 16 H 3.383949 2.375628 3.038278 2.356818 2.026636 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 0.301932 1.432920 0.478478 2 6 0 0.509476 -1.370511 0.523165 3 6 0 1.192844 0.773680 -0.348483 4 1 0 2.026579 1.336647 -0.792541 5 6 0 1.297574 -0.620142 -0.325318 6 1 0 2.206191 -1.069337 -0.753329 7 1 0 0.441926 -2.461374 0.418065 8 1 0 0.093280 2.501880 0.331982 9 6 0 -1.431449 -0.781913 -0.281538 10 1 0 -1.202928 -1.219964 -1.266121 11 1 0 -1.926151 -1.477350 0.410095 12 6 0 -1.570436 0.579783 -0.186820 13 1 0 -1.533218 1.186336 -1.105851 14 1 0 -2.140341 1.048684 0.627950 15 1 0 0.177575 -0.975720 1.493825 16 1 0 0.057442 1.047299 1.479029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4544871 3.7000184 2.3936439 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 141.6521199592 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.001519 0.010212 0.019914 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) = 0.130519516059 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0061 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 0.010511747 0.000587376 0.003928133 2 6 0.009393869 0.006892635 0.006865045 3 6 -0.026527936 -0.012813561 -0.010016794 4 1 0.019121413 0.002440027 0.005623548 5 6 -0.027552205 -0.009299854 -0.011367235 6 1 0.015652530 0.010629563 0.005883984 7 1 -0.001545270 -0.000162238 -0.002824901 8 1 -0.001255222 -0.000542841 -0.002051268 9 6 0.002638205 0.006379752 0.002259529 10 1 -0.002008377 0.000773601 -0.002215693 11 1 -0.003365327 -0.002968214 -0.002152444 12 6 0.005145877 -0.002946442 0.003468642 13 1 -0.001437572 -0.001481738 -0.003689249 14 1 -0.003335235 0.000302248 -0.002284710 15 1 0.002759761 -0.000283689 0.004391441 16 1 0.001803743 0.002493376 0.004181973 ------------------------------------------------------------------- Cartesian Forces: Max 0.027552205 RMS 0.008275267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010654366 RMS 0.003165178 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.11155 0.00085 0.00664 0.00919 0.01045 Eigenvalues --- 0.01664 0.01799 0.02027 0.02753 0.02810 Eigenvalues --- 0.03223 0.03236 0.03575 0.03577 0.04091 Eigenvalues --- 0.04220 0.04466 0.04621 0.04704 0.05290 Eigenvalues --- 0.05548 0.06405 0.06748 0.07214 0.07959 Eigenvalues --- 0.09601 0.13758 0.14314 0.28988 0.31181 Eigenvalues --- 0.31506 0.31791 0.32016 0.34052 0.34348 Eigenvalues --- 0.38690 0.38838 0.40301 0.41338 0.47138 Eigenvalues --- 0.50208 0.91763 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 -0.59849 -0.55466 -0.18415 -0.17846 0.17604 D21 D5 D42 R1 D40 1 -0.17340 0.16492 0.14175 0.11309 -0.11231 RFO step: Lambda0=9.409404090D-05 Lambda=-1.86701758D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05278065 RMS(Int)= 0.00890693 Iteration 2 RMS(Cart)= 0.00547023 RMS(Int)= 0.00251917 Iteration 3 RMS(Cart)= 0.00008981 RMS(Int)= 0.00251727 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00251727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61315 -0.00095 0.00000 -0.00091 -0.00046 2.61269 R2 2.07670 -0.00032 0.00000 0.00037 0.00037 2.07707 R3 4.08645 -0.00229 0.00000 -0.10527 -0.10564 3.98081 R4 2.07834 0.00013 0.00000 0.00338 0.00338 2.08172 R5 2.60760 0.00084 0.00000 0.00586 0.00651 2.61411 R6 2.07491 -0.00013 0.00000 0.00129 0.00129 2.07620 R7 4.12341 -0.00328 0.00000 -0.11684 -0.11721 4.00620 R8 2.07715 0.00034 0.00000 0.00455 0.00455 2.08170 R9 2.07804 0.00184 0.00000 -0.00474 -0.00474 2.07330 R10 2.64173 0.00935 0.00000 0.02275 0.02382 2.66555 R11 2.07918 0.00143 0.00000 -0.00645 -0.00645 2.07273 R12 2.08171 -0.00002 0.00000 -0.00079 -0.00079 2.08092 R13 2.07588 -0.00006 0.00000 0.00335 0.00335 2.07923 R14 2.59279 0.00325 0.00000 0.01512 0.01406 2.60685 R15 2.08205 -0.00017 0.00000 -0.00098 -0.00098 2.08107 R16 2.07742 -0.00014 0.00000 0.00229 0.00229 2.07971 A1 2.10173 0.00055 0.00000 -0.00416 -0.00532 2.09641 A2 1.75766 -0.00015 0.00000 0.00214 0.00440 1.76206 A3 2.11779 -0.00018 0.00000 -0.00872 -0.00802 2.10977 A4 1.75010 -0.00046 0.00000 0.00749 0.00659 1.75669 A5 2.00438 0.00017 0.00000 0.00667 0.00670 2.01108 A6 1.51986 -0.00092 0.00000 0.00792 0.00721 1.52707 A7 2.11360 0.00065 0.00000 -0.00725 -0.00879 2.10481 A8 1.70578 0.00021 0.00000 0.01834 0.02064 1.72642 A9 2.11781 -0.00049 0.00000 -0.01117 -0.01051 2.10730 A10 1.74972 -0.00038 0.00000 0.01034 0.00955 1.75927 A11 2.00732 0.00013 0.00000 0.00712 0.00702 2.01434 A12 1.53098 -0.00084 0.00000 0.00642 0.00580 1.53677 A13 2.07819 0.00136 0.00000 0.02924 0.01789 2.09608 A14 2.11027 0.00052 0.00000 0.00050 -0.00223 2.10805 A15 2.04917 0.00106 0.00000 0.03821 0.02692 2.07608 A16 2.10551 0.00059 0.00000 0.00366 0.00130 2.10681 A17 2.08156 0.00165 0.00000 0.02744 0.01616 2.09772 A18 2.05159 0.00066 0.00000 0.03541 0.02417 2.07576 A19 1.60863 -0.00181 0.00000 -0.01231 -0.01200 1.59663 A20 1.56841 -0.00166 0.00000 -0.00674 -0.00633 1.56209 A21 1.90960 0.00084 0.00000 -0.00263 -0.00365 1.90595 A22 1.98713 0.00067 0.00000 0.01723 0.01709 2.00422 A23 2.06845 0.00038 0.00000 0.01086 0.01175 2.08020 A24 2.14030 0.00008 0.00000 -0.01756 -0.01845 2.12185 A25 1.90189 0.00184 0.00000 0.02769 0.02717 1.92906 A26 1.58098 -0.00278 0.00000 -0.03281 -0.03261 1.54837 A27 1.62339 -0.00181 0.00000 -0.02534 -0.02500 1.59839 A28 2.07758 0.00044 0.00000 0.01203 0.01297 2.09054 A29 2.12586 -0.00005 0.00000 -0.01487 -0.01541 2.11045 A30 1.98332 0.00081 0.00000 0.01666 0.01594 1.99926 D1 0.52048 -0.00782 0.00000 -0.22763 -0.22779 0.29269 D2 -2.94900 0.00261 0.00000 0.01672 0.01641 -2.93259 D3 2.41858 -0.00828 0.00000 -0.21864 -0.21885 2.19974 D4 -1.05089 0.00216 0.00000 0.02570 0.02535 -1.02554 D5 -2.23932 -0.00951 0.00000 -0.20982 -0.20937 -2.44869 D6 0.57440 0.00093 0.00000 0.03452 0.03482 0.60922 D7 0.81092 -0.00104 0.00000 -0.00338 -0.00182 0.80910 D8 -1.30295 -0.00078 0.00000 -0.00907 -0.00802 -1.31097 D9 2.99571 -0.00136 0.00000 -0.02286 -0.02236 2.97335 D10 2.97366 -0.00067 0.00000 -0.00450 -0.00366 2.96999 D11 0.85979 -0.00041 0.00000 -0.01018 -0.00987 0.84992 D12 -1.12474 -0.00099 0.00000 -0.02398 -0.02420 -1.14895 D13 -1.30718 -0.00068 0.00000 0.00388 0.00469 -1.30249 D14 2.86214 -0.00042 0.00000 -0.00180 -0.00152 2.86062 D15 0.87761 -0.00100 0.00000 -0.01560 -0.01585 0.86176 D16 2.93553 -0.00198 0.00000 0.00024 0.00043 2.93596 D17 -0.52985 0.00839 0.00000 0.24150 0.24161 -0.28824 D18 1.06875 -0.00186 0.00000 -0.02226 -0.02204 1.04671 D19 -2.39664 0.00850 0.00000 0.21900 0.21914 -2.17750 D20 -0.53773 -0.00092 0.00000 -0.03936 -0.03963 -0.57735 D21 2.28007 0.00944 0.00000 0.20191 0.20155 2.48163 D22 1.09118 0.00145 0.00000 0.03185 0.03096 1.12215 D23 3.07854 0.00203 0.00000 0.04865 0.04776 3.12629 D24 -1.02628 0.00161 0.00000 0.02604 0.02425 -1.00203 D25 -1.06713 0.00081 0.00000 0.03092 0.03080 -1.03633 D26 0.92022 0.00139 0.00000 0.04772 0.04760 0.96782 D27 3.09859 0.00097 0.00000 0.02511 0.02409 3.12268 D28 -3.07444 0.00085 0.00000 0.02210 0.02212 -3.05233 D29 -1.08709 0.00142 0.00000 0.03890 0.03891 -1.04818 D30 1.09128 0.00100 0.00000 0.01629 0.01540 1.10668 D31 0.00297 0.00033 0.00000 0.00761 0.00756 0.01054 D32 -2.82022 -0.01004 0.00000 -0.22833 -0.22925 -3.04947 D33 2.82195 0.01065 0.00000 0.24655 0.24744 3.06939 D34 -0.00124 0.00028 0.00000 0.01062 0.01063 0.00939 D35 0.12229 0.00025 0.00000 -0.00837 -0.00864 0.11366 D36 1.89766 -0.00181 0.00000 -0.02561 -0.02544 1.87222 D37 -1.73080 0.00125 0.00000 0.01178 0.01209 -1.71872 D38 -1.68787 0.00176 0.00000 0.00323 0.00287 -1.68500 D39 0.08750 -0.00030 0.00000 -0.01402 -0.01393 0.07357 D40 2.74222 0.00276 0.00000 0.02337 0.02359 2.76582 D41 1.91760 -0.00124 0.00000 -0.02793 -0.02850 1.88910 D42 -2.59022 -0.00329 0.00000 -0.04517 -0.04530 -2.63552 D43 0.06450 -0.00024 0.00000 -0.00778 -0.00778 0.05672 Item Value Threshold Converged? Maximum Force 0.010654 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.213274 0.001800 NO RMS Displacement 0.055244 0.001200 NO Predicted change in Energy=-1.363103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049175 1.279520 -0.230431 2 6 0 -3.059780 3.917089 -0.209647 3 6 0 -1.725495 2.168573 -1.238566 4 1 0 -1.130311 1.833746 -2.097269 5 6 0 -2.234792 3.483953 -1.232087 6 1 0 -2.030508 4.136288 -2.089865 7 1 0 -3.299629 4.983471 -0.098324 8 1 0 -1.500873 0.331817 -0.133830 9 6 0 -1.736252 3.635178 1.422273 10 1 0 -1.042815 4.394298 1.027973 11 1 0 -2.508315 4.023757 2.103113 12 6 0 -1.337692 2.315075 1.460423 13 1 0 -0.312207 2.044559 1.163829 14 1 0 -1.821103 1.597852 2.140923 15 1 0 -3.756882 3.221682 0.284270 16 1 0 -3.045578 1.295425 0.239091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824628 0.000000 3 C 1.382577 2.428230 0.000000 4 H 2.153267 3.409734 1.097143 0.000000 5 C 2.428434 1.383328 1.410550 2.166010 0.000000 6 H 3.408660 2.154686 2.165559 2.472268 1.096839 7 H 3.911565 1.098677 3.420775 4.315379 2.160521 8 H 1.099139 3.910257 2.155126 2.499640 3.417713 9 C 2.894560 2.119991 3.038275 3.999937 2.705003 10 H 3.506877 2.414038 3.249171 4.041191 2.712455 11 H 3.631401 2.379989 3.901453 4.933381 3.389655 12 C 2.106554 2.884643 2.730640 3.596089 3.069312 13 H 2.355059 3.597494 2.790030 3.368753 3.392434 14 H 2.403471 3.526805 3.428675 4.300594 3.886607 15 H 2.636887 1.101588 2.748564 3.807489 2.164459 16 H 1.101601 2.659828 2.165289 3.068651 2.758875 6 7 8 9 10 6 H 0.000000 7 H 2.508909 0.000000 8 H 4.310520 4.987451 0.000000 9 C 3.559889 2.564032 3.659106 0.000000 10 H 3.280704 2.590151 4.250101 1.101177 0.000000 11 H 4.221614 2.528547 4.432750 1.100281 1.854971 12 C 4.049858 3.660495 2.549820 1.379484 2.144093 13 H 4.232542 4.376635 2.455673 2.150527 2.464452 14 H 4.938327 4.320032 2.622955 2.162025 3.108778 15 H 3.074636 1.859935 3.689946 2.355627 3.048653 16 H 3.811155 3.712152 1.858420 2.930648 3.773117 11 12 13 14 15 11 H 0.000000 12 C 2.168641 0.000000 13 H 3.101995 1.101257 0.000000 14 H 2.521647 1.100535 1.852304 0.000000 15 H 2.347431 2.838618 3.745001 3.135478 0.000000 16 H 3.347689 2.334141 2.981218 2.282053 2.053889 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 0.331198 1.429180 0.479857 2 6 0 0.414043 -1.393922 0.521743 3 6 0 1.229779 0.736494 -0.310243 4 1 0 1.971129 1.281591 -0.907733 5 6 0 1.275910 -0.673078 -0.285205 6 1 0 2.057386 -1.188644 -0.856645 7 1 0 0.314628 -2.481587 0.402608 8 1 0 0.164286 2.502807 0.313803 9 6 0 -1.428371 -0.734931 -0.294104 10 1 0 -1.197790 -1.200663 -1.264938 11 1 0 -1.963514 -1.384556 0.414576 12 6 0 -1.497207 0.640081 -0.207041 13 1 0 -1.391007 1.251724 -1.116646 14 1 0 -2.049768 1.128017 0.610131 15 1 0 0.084269 -0.992664 1.493204 16 1 0 0.058267 1.061028 1.481603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4134190 3.8387920 2.4364756 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 142.1399665099 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.000732 0.005674 0.020145 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) = 0.117135424883 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0055 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 0.004044202 0.001970934 0.006770339 2 6 0.007302398 0.000591720 0.006589081 3 6 -0.020205828 0.012502511 -0.007908675 4 1 0.009448761 0.002680898 0.003055380 5 6 -0.007846597 -0.022142791 -0.007155233 6 1 0.008782714 0.004559924 0.002892034 7 1 -0.001416444 -0.000555088 -0.001940898 8 1 -0.001507734 -0.000817334 -0.001550861 9 6 -0.002556745 0.007039475 -0.003328965 10 1 -0.000009826 0.000348805 0.001140008 11 1 0.000159039 -0.001839844 0.000394856 12 6 0.003348240 -0.007264408 -0.001494828 13 1 0.000527010 0.000805569 0.000878428 14 1 -0.000494305 0.001361872 0.000669601 15 1 0.000116794 0.000986622 0.000646372 16 1 0.000308321 -0.000228867 0.000343360 ------------------------------------------------------------------- Cartesian Forces: Max 0.022142791 RMS 0.006057347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015343540 RMS 0.002328319 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.11232 0.00105 0.00656 0.00949 0.01045 Eigenvalues --- 0.01114 0.01668 0.02021 0.02608 0.02677 Eigenvalues --- 0.03207 0.03240 0.03539 0.03610 0.03972 Eigenvalues --- 0.04229 0.04422 0.04626 0.04665 0.04807 Eigenvalues --- 0.05274 0.05925 0.06747 0.07044 0.07956 Eigenvalues --- 0.09474 0.13839 0.14261 0.29102 0.31182 Eigenvalues --- 0.31507 0.31790 0.32030 0.34050 0.34347 Eigenvalues --- 0.38689 0.38838 0.40284 0.41340 0.47104 Eigenvalues --- 0.50199 0.91743 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 0.60316 0.55730 0.18498 0.18317 -0.17654 D21 D5 D42 R1 D40 1 0.15975 -0.15131 -0.13980 -0.11281 0.11186 RFO step: Lambda0=2.086575482D-04 Lambda=-1.11914660D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04827626 RMS(Int)= 0.01143855 Iteration 2 RMS(Cart)= 0.00871379 RMS(Int)= 0.00260846 Iteration 3 RMS(Cart)= 0.00014037 RMS(Int)= 0.00260422 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00260422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61269 0.00316 0.00000 0.01355 0.01367 2.62637 R2 2.07707 -0.00018 0.00000 0.00069 0.00069 2.07777 R3 3.98081 -0.00048 0.00000 0.09884 0.09863 4.07945 R4 2.08172 -0.00014 0.00000 -0.00018 -0.00018 2.08155 R5 2.61411 0.00115 0.00000 0.01070 0.01103 2.62514 R6 2.07620 -0.00043 0.00000 0.00108 0.00108 2.07728 R7 4.00620 -0.00212 0.00000 -0.01078 -0.01087 3.99533 R8 2.08170 -0.00041 0.00000 -0.00016 -0.00016 2.08154 R9 2.07330 0.00192 0.00000 0.00895 0.00895 2.08225 R10 2.66555 -0.01534 0.00000 -0.11498 -0.11454 2.55101 R11 2.07273 0.00209 0.00000 0.00871 0.00871 2.08144 R12 2.08092 -0.00017 0.00000 0.00049 0.00049 2.08141 R13 2.07923 -0.00052 0.00000 0.00280 0.00280 2.08203 R14 2.60685 0.00345 0.00000 0.01394 0.01352 2.62037 R15 2.08107 0.00006 0.00000 0.00176 0.00176 2.08283 R16 2.07971 -0.00026 0.00000 0.00144 0.00144 2.08115 A1 2.09641 0.00036 0.00000 -0.01024 -0.01176 2.08465 A2 1.76206 0.00065 0.00000 -0.00558 -0.00404 1.75802 A3 2.10977 -0.00058 0.00000 -0.00369 -0.00305 2.10673 A4 1.75669 -0.00084 0.00000 0.01074 0.01067 1.76737 A5 2.01108 -0.00031 0.00000 -0.00506 -0.00572 2.00536 A6 1.52707 0.00148 0.00000 0.04660 0.04556 1.57263 A7 2.10481 0.00011 0.00000 -0.01417 -0.01598 2.08883 A8 1.72642 0.00113 0.00000 0.00612 0.00755 1.73397 A9 2.10730 -0.00032 0.00000 -0.00080 -0.00072 2.10658 A10 1.75927 -0.00089 0.00000 0.00552 0.00556 1.76484 A11 2.01434 -0.00032 0.00000 -0.00838 -0.00922 2.00512 A12 1.53677 0.00116 0.00000 0.05606 0.05497 1.59175 A13 2.09608 0.00023 0.00000 -0.03840 -0.04808 2.04801 A14 2.10805 0.00122 0.00000 0.01934 0.01710 2.12515 A15 2.07608 -0.00112 0.00000 0.03549 0.02477 2.10085 A16 2.10681 0.00080 0.00000 0.01277 0.01035 2.11716 A17 2.09772 0.00030 0.00000 -0.03300 -0.04312 2.05460 A18 2.07576 -0.00077 0.00000 0.03680 0.02563 2.10139 A19 1.59663 0.00050 0.00000 0.00499 0.00502 1.60165 A20 1.56209 0.00090 0.00000 0.00470 0.00557 1.56766 A21 1.90595 -0.00076 0.00000 0.01779 0.01670 1.92266 A22 2.00422 0.00036 0.00000 0.00108 0.00092 2.00514 A23 2.08020 -0.00021 0.00000 0.01162 0.01260 2.09280 A24 2.12185 -0.00035 0.00000 -0.02420 -0.02536 2.09649 A25 1.92906 -0.00218 0.00000 -0.03801 -0.03885 1.89020 A26 1.54837 0.00191 0.00000 0.04723 0.04752 1.59589 A27 1.59839 0.00114 0.00000 0.02834 0.02802 1.62641 A28 2.09054 -0.00082 0.00000 -0.00978 -0.00822 2.08232 A29 2.11045 0.00003 0.00000 -0.02380 -0.02471 2.08575 A30 1.99926 0.00056 0.00000 0.02149 0.02029 2.01955 D1 0.29269 -0.00487 0.00000 -0.24125 -0.23907 0.05362 D2 -2.93259 -0.00024 0.00000 -0.00893 -0.01065 -2.94324 D3 2.19974 -0.00531 0.00000 -0.23606 -0.23352 1.96621 D4 -1.02554 -0.00067 0.00000 -0.00375 -0.00511 -1.03065 D5 -2.44869 -0.00329 0.00000 -0.18496 -0.18255 -2.63124 D6 0.60922 0.00135 0.00000 0.04735 0.04586 0.65508 D7 0.80910 -0.00093 0.00000 -0.01603 -0.01384 0.79527 D8 -1.31097 -0.00041 0.00000 -0.01778 -0.01616 -1.32713 D9 2.97335 -0.00099 0.00000 -0.03989 -0.03929 2.93406 D10 2.96999 -0.00061 0.00000 -0.02521 -0.02417 2.94582 D11 0.84992 -0.00008 0.00000 -0.02695 -0.02649 0.82343 D12 -1.14895 -0.00067 0.00000 -0.04906 -0.04962 -1.19857 D13 -1.30249 -0.00068 0.00000 -0.02120 -0.01998 -1.32247 D14 2.86062 -0.00015 0.00000 -0.02295 -0.02230 2.83832 D15 0.86176 -0.00074 0.00000 -0.04506 -0.04543 0.81633 D16 2.93596 0.00034 0.00000 0.00938 0.01095 2.94691 D17 -0.28824 0.00501 0.00000 0.24697 0.24478 -0.04347 D18 1.04671 0.00062 0.00000 0.00364 0.00497 1.05168 D19 -2.17750 0.00529 0.00000 0.24122 0.23880 -1.93869 D20 -0.57735 -0.00137 0.00000 -0.06598 -0.06451 -0.64186 D21 2.48163 0.00330 0.00000 0.17160 0.16932 2.65095 D22 1.12215 0.00070 0.00000 0.02767 0.02632 1.14847 D23 3.12629 0.00109 0.00000 0.02888 0.02743 -3.12946 D24 -1.00203 0.00091 0.00000 0.00855 0.00599 -0.99604 D25 -1.03633 0.00048 0.00000 0.03899 0.03905 -0.99728 D26 0.96782 0.00087 0.00000 0.04019 0.04016 1.00798 D27 3.12268 0.00069 0.00000 0.01986 0.01873 3.14140 D28 -3.05233 0.00063 0.00000 0.03630 0.03637 -3.01596 D29 -1.04818 0.00101 0.00000 0.03750 0.03748 -1.01070 D30 1.10668 0.00084 0.00000 0.01718 0.01605 1.12273 D31 0.01054 0.00006 0.00000 0.00865 0.00862 0.01916 D32 -3.04947 -0.00460 0.00000 -0.22274 -0.22820 3.00552 D33 3.06939 0.00470 0.00000 0.23485 0.24040 -2.97339 D34 0.00939 0.00004 0.00000 0.00346 0.00358 0.01297 D35 0.11366 -0.00057 0.00000 0.00075 0.00075 0.11440 D36 1.87222 0.00000 0.00000 0.03024 0.03066 1.90288 D37 -1.71872 -0.00047 0.00000 0.00467 0.00507 -1.71365 D38 -1.68500 -0.00058 0.00000 -0.02276 -0.02315 -1.70815 D39 0.07357 -0.00002 0.00000 0.00673 0.00676 0.08033 D40 2.76582 -0.00049 0.00000 -0.01883 -0.01883 2.74698 D41 1.88910 -0.00012 0.00000 0.00747 0.00678 1.89588 D42 -2.63552 0.00044 0.00000 0.03696 0.03669 -2.59883 D43 0.05672 -0.00003 0.00000 0.01140 0.01110 0.06783 Item Value Threshold Converged? Maximum Force 0.015344 0.000450 NO RMS Force 0.002328 0.000300 NO Maximum Displacement 0.181269 0.001800 NO RMS Displacement 0.054608 0.001200 NO Predicted change in Energy=-8.113420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093129 1.268679 -0.248091 2 6 0 -3.078424 3.892882 -0.205028 3 6 0 -1.804192 2.173076 -1.263060 4 1 0 -1.053111 1.871661 -2.010830 5 6 0 -2.286398 3.433882 -1.249915 6 1 0 -1.942859 4.169815 -1.993941 7 1 0 -3.304416 4.965583 -0.123885 8 1 0 -1.537502 0.321441 -0.193924 9 6 0 -1.717941 3.640810 1.393577 10 1 0 -1.042007 4.408098 0.984260 11 1 0 -2.478054 4.019362 2.095581 12 6 0 -1.302481 2.319736 1.463736 13 1 0 -0.269113 2.063277 1.178790 14 1 0 -1.783371 1.637351 2.182029 15 1 0 -3.808994 3.227206 0.281235 16 1 0 -3.089412 1.249425 0.221343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803410 0.000000 3 C 1.389813 2.387642 0.000000 4 H 2.133653 3.383512 1.101878 0.000000 5 C 2.393556 1.389163 1.349937 2.130851 0.000000 6 H 3.389273 2.136916 2.130818 2.464437 1.101450 7 H 3.892268 1.099247 3.368455 4.266298 2.156481 8 H 1.099507 3.889699 2.154698 2.436999 3.370942 9 C 2.909098 2.114236 3.036348 3.893826 2.711828 10 H 3.532634 2.413887 3.259862 3.924819 2.736630 11 H 3.634174 2.381017 3.891443 4.848267 3.401743 12 C 2.158749 2.900610 2.776443 3.512202 3.094077 13 H 2.448349 3.626932 2.886374 3.290144 3.441889 14 H 2.477369 3.530245 3.486556 4.262423 3.906251 15 H 2.657105 1.101504 2.741399 3.832226 2.169201 16 H 1.101507 2.677644 2.169878 3.084849 2.753413 6 7 8 9 10 6 H 0.000000 7 H 2.446261 0.000000 8 H 4.267829 4.969402 0.000000 9 C 3.435945 2.564103 3.683875 0.000000 10 H 3.120576 2.580169 4.281869 1.101434 0.000000 11 H 4.127137 2.550341 4.449841 1.101763 1.856982 12 C 3.973463 3.678151 2.606963 1.386638 2.158472 13 H 4.159946 4.396977 2.554828 2.152637 2.476568 14 H 4.886465 4.325269 2.727128 2.154016 3.108265 15 H 3.089887 1.854907 3.718726 2.404346 3.089493 16 H 3.840670 3.738347 1.855270 2.995628 3.840719 11 12 13 14 15 11 H 0.000000 12 C 2.161001 0.000000 13 H 3.089691 1.102186 0.000000 14 H 2.482747 1.101295 1.865712 0.000000 15 H 2.385532 2.916233 3.832896 3.200594 0.000000 16 H 3.399864 2.425330 3.087579 2.387576 2.105469 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 0.379821 1.420945 0.485791 2 6 0 0.403332 -1.382068 0.526733 3 6 0 1.255678 0.687188 -0.305445 4 1 0 1.838976 1.238746 -1.060218 5 6 0 1.276236 -0.662340 -0.279372 6 1 0 1.885677 -1.224616 -1.004369 7 1 0 0.312764 -2.469700 0.395597 8 1 0 0.260120 2.498564 0.303246 9 6 0 -1.434987 -0.719619 -0.280570 10 1 0 -1.225468 -1.206418 -1.246120 11 1 0 -1.976064 -1.345913 0.446668 12 6 0 -1.518906 0.662516 -0.206899 13 1 0 -1.450326 1.257293 -1.132292 14 1 0 -2.076561 1.128703 0.620471 15 1 0 0.124917 -1.010874 1.525737 16 1 0 0.138917 1.094489 1.509856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497200 3.7782019 2.4400736 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 142.0851829008 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.002054 -0.008375 0.006684 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) = 0.115124552422 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.002688655 -0.000030863 0.008889566 2 6 0.000752939 0.002017495 0.007941636 3 6 0.018420325 -0.049601252 -0.000058173 4 1 0.001933335 0.001512143 -0.001828585 5 6 -0.018236095 0.047044870 -0.000258293 6 1 0.002289490 0.000462777 -0.001730614 7 1 -0.000244675 -0.000319614 -0.000017364 8 1 -0.000394645 0.000671205 0.000765347 9 6 -0.005803837 0.003078154 -0.004800442 10 1 -0.000025568 -0.000917056 0.000980829 11 1 0.000226426 -0.000897065 -0.000660893 12 6 -0.002366378 -0.002947322 -0.008085361 13 1 -0.002965694 -0.001289634 -0.001073812 14 1 0.000425057 -0.000351549 -0.002692016 15 1 0.001145442 0.000633645 0.000951770 16 1 0.002155223 0.000934067 0.001676404 ------------------------------------------------------------------- Cartesian Forces: Max 0.049601252 RMS 0.010894993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050623720 RMS 0.005869674 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11241 -0.00356 0.00258 0.00690 0.01019 Eigenvalues --- 0.01081 0.01667 0.02012 0.02427 0.02668 Eigenvalues --- 0.03139 0.03277 0.03318 0.03600 0.03635 Eigenvalues --- 0.04255 0.04287 0.04511 0.04651 0.04813 Eigenvalues --- 0.05000 0.05817 0.06750 0.07690 0.08027 Eigenvalues --- 0.09490 0.14137 0.14263 0.30604 0.31185 Eigenvalues --- 0.31508 0.31795 0.33425 0.34313 0.34401 Eigenvalues --- 0.38729 0.38838 0.40269 0.41767 0.47082 Eigenvalues --- 0.50709 0.91818 Eigenvectors required to have negative eigenvalues: R7 R3 R10 D20 D6 1 0.60068 0.55205 0.19321 0.18309 -0.17505 D21 D5 D42 R1 D40 1 0.16317 -0.15555 -0.13924 -0.11335 0.11122 RFO step: Lambda0=9.391069949D-09 Lambda=-1.84373987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.06525397 RMS(Int)= 0.00410404 Iteration 2 RMS(Cart)= 0.00353382 RMS(Int)= 0.00174104 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00174103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62637 0.00095 0.00000 -0.00932 -0.00959 2.61678 R2 2.07777 -0.00074 0.00000 0.00186 0.00186 2.07962 R3 4.07945 -0.01114 0.00000 -0.15246 -0.15233 3.92711 R4 2.08155 -0.00125 0.00000 -0.00228 -0.00228 2.07926 R5 2.62514 0.00303 0.00000 -0.00639 -0.00584 2.61929 R6 2.07728 -0.00026 0.00000 0.00336 0.00336 2.08064 R7 3.99533 -0.00654 0.00000 -0.08687 -0.08722 3.90811 R8 2.08154 -0.00072 0.00000 -0.00091 -0.00091 2.08063 R9 2.08225 0.00215 0.00000 -0.00615 -0.00615 2.07610 R10 2.55101 0.05062 0.00000 0.16360 0.16389 2.71490 R11 2.08144 0.00219 0.00000 -0.00522 -0.00522 2.07621 R12 2.08141 -0.00102 0.00000 -0.00314 -0.00314 2.07827 R13 2.08203 -0.00089 0.00000 0.00199 0.00199 2.08402 R14 2.62037 0.00408 0.00000 0.00613 0.00588 2.62624 R15 2.08283 -0.00220 0.00000 -0.00667 -0.00667 2.07616 R16 2.08115 -0.00172 0.00000 0.00027 0.00027 2.08142 A1 2.08465 -0.00024 0.00000 -0.01610 -0.01621 2.06843 A2 1.75802 -0.00360 0.00000 -0.03625 -0.03542 1.72260 A3 2.10673 0.00193 0.00000 0.02520 0.02560 2.13233 A4 1.76737 0.00276 0.00000 0.02842 0.02767 1.79504 A5 2.00536 -0.00033 0.00000 -0.01050 -0.01079 1.99457 A6 1.57263 -0.00201 0.00000 0.01535 0.01555 1.58818 A7 2.08883 0.00015 0.00000 -0.01961 -0.02041 2.06843 A8 1.73397 -0.00334 0.00000 -0.01587 -0.01468 1.71929 A9 2.10658 0.00096 0.00000 0.02228 0.02298 2.12956 A10 1.76484 0.00286 0.00000 0.02949 0.02935 1.79419 A11 2.00512 -0.00035 0.00000 -0.01390 -0.01418 1.99094 A12 1.59175 -0.00111 0.00000 0.01582 0.01508 1.60683 A13 2.04801 0.00315 0.00000 0.06967 0.06325 2.11125 A14 2.12515 -0.00218 0.00000 -0.02678 -0.02834 2.09681 A15 2.10085 -0.00124 0.00000 -0.06365 -0.06738 2.03347 A16 2.11716 -0.00203 0.00000 -0.02472 -0.02541 2.09175 A17 2.05460 0.00273 0.00000 0.04906 0.04290 2.09750 A18 2.10139 -0.00094 0.00000 -0.04581 -0.05048 2.05091 A19 1.60165 -0.00059 0.00000 0.03142 0.03130 1.63295 A20 1.56766 -0.00175 0.00000 0.02045 0.02067 1.58833 A21 1.92266 0.00329 0.00000 -0.01955 -0.02000 1.90265 A22 2.00514 0.00048 0.00000 0.00338 0.00277 2.00791 A23 2.09280 -0.00024 0.00000 0.00833 0.00913 2.10193 A24 2.09649 -0.00072 0.00000 -0.02473 -0.02538 2.07110 A25 1.89020 0.00852 0.00000 0.05262 0.05240 1.94261 A26 1.59589 -0.00493 0.00000 0.00295 0.00184 1.59773 A27 1.62641 -0.00424 0.00000 -0.04810 -0.04795 1.57846 A28 2.08232 0.00139 0.00000 0.02212 0.02149 2.10382 A29 2.08575 -0.00118 0.00000 -0.02225 -0.02159 2.06416 A30 2.01955 -0.00015 0.00000 -0.00465 -0.00479 2.01476 D1 0.05362 0.00089 0.00000 -0.18989 -0.19232 -0.13870 D2 -2.94324 0.00301 0.00000 -0.02221 -0.02040 -2.96364 D3 1.96621 0.00175 0.00000 -0.18595 -0.18815 1.77806 D4 -1.03065 0.00387 0.00000 -0.01826 -0.01622 -1.04687 D5 -2.63124 -0.00238 0.00000 -0.18359 -0.18580 -2.81704 D6 0.65508 -0.00026 0.00000 -0.01591 -0.01387 0.64121 D7 0.79527 0.00209 0.00000 0.07767 0.07871 0.87397 D8 -1.32713 0.00060 0.00000 0.04036 0.04061 -1.28652 D9 2.93406 0.00135 0.00000 0.04744 0.04743 2.98150 D10 2.94582 0.00151 0.00000 0.05730 0.05778 3.00360 D11 0.82343 0.00002 0.00000 0.01999 0.01968 0.84311 D12 -1.19857 0.00077 0.00000 0.02707 0.02651 -1.17206 D13 -1.32247 0.00098 0.00000 0.05269 0.05351 -1.26895 D14 2.83832 -0.00050 0.00000 0.01538 0.01542 2.85374 D15 0.81633 0.00025 0.00000 0.02246 0.02224 0.83857 D16 2.94691 -0.00210 0.00000 0.03602 0.03455 2.98146 D17 -0.04347 -0.00015 0.00000 0.20049 0.20184 0.15838 D18 1.05168 -0.00341 0.00000 0.01800 0.01612 1.06780 D19 -1.93869 -0.00147 0.00000 0.18246 0.18341 -1.75528 D20 -0.64186 -0.00026 0.00000 0.00370 0.00194 -0.63992 D21 2.65095 0.00168 0.00000 0.16817 0.16924 2.82019 D22 1.14847 -0.00033 0.00000 0.02281 0.02186 1.17032 D23 -3.12946 0.00009 0.00000 0.02720 0.02669 -3.10277 D24 -0.99604 -0.00070 0.00000 0.00464 0.00332 -0.99272 D25 -0.99728 -0.00028 0.00000 0.03965 0.03946 -0.95782 D26 1.00798 0.00015 0.00000 0.04404 0.04429 1.05227 D27 3.14140 -0.00065 0.00000 0.02148 0.02092 -3.12087 D28 -3.01596 0.00000 0.00000 0.04683 0.04644 -2.96952 D29 -1.01070 0.00042 0.00000 0.05122 0.05127 -0.95942 D30 1.12273 -0.00037 0.00000 0.02867 0.02790 1.15063 D31 0.01916 -0.00006 0.00000 -0.00392 -0.00327 0.01589 D32 3.00552 -0.00174 0.00000 -0.16458 -0.15821 2.84731 D33 -2.97339 0.00177 0.00000 0.15782 0.15069 -2.82271 D34 0.01297 0.00009 0.00000 -0.00284 -0.00425 0.00872 D35 0.11440 0.00059 0.00000 -0.04359 -0.04453 0.06987 D36 1.90288 0.00065 0.00000 0.00440 0.00456 1.90744 D37 -1.71365 0.00074 0.00000 -0.00794 -0.00809 -1.72174 D38 -1.70815 -0.00080 0.00000 -0.07438 -0.07515 -1.78330 D39 0.08033 -0.00074 0.00000 -0.02639 -0.02605 0.05428 D40 2.74698 -0.00065 0.00000 -0.03873 -0.03870 2.70828 D41 1.89588 0.00023 0.00000 -0.04332 -0.04412 1.85176 D42 -2.59883 0.00029 0.00000 0.00467 0.00497 -2.59385 D43 0.06783 0.00039 0.00000 -0.00767 -0.00767 0.06015 Item Value Threshold Converged? Maximum Force 0.050624 0.000450 NO RMS Force 0.005870 0.000300 NO Maximum Displacement 0.240658 0.001800 NO RMS Displacement 0.064941 0.001200 NO Predicted change in Energy=-1.184792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119039 1.247525 -0.209890 2 6 0 -3.099156 3.893599 -0.186217 3 6 0 -1.805756 2.112226 -1.245094 4 1 0 -0.957715 1.909915 -1.913579 5 6 0 -2.311589 3.456885 -1.239882 6 1 0 -1.826238 4.184229 -1.905101 7 1 0 -3.347740 4.964418 -0.124474 8 1 0 -1.586450 0.286434 -0.148815 9 6 0 -1.726594 3.653031 1.341908 10 1 0 -1.064599 4.446061 0.964599 11 1 0 -2.470071 3.980971 2.087492 12 6 0 -1.299765 2.330622 1.363117 13 1 0 -0.279438 2.068255 1.051439 14 1 0 -1.764032 1.644219 2.088703 15 1 0 -3.827550 3.234095 0.310521 16 1 0 -3.105674 1.249801 0.277147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821861 0.000000 3 C 1.384739 2.442824 0.000000 4 H 2.165639 3.391836 1.098625 0.000000 5 C 2.445247 1.386071 1.436663 2.163321 0.000000 6 H 3.403484 2.158552 2.174678 2.434525 1.098686 7 H 3.915647 1.101026 3.430524 4.271195 2.142522 8 H 1.100490 3.911690 2.140898 2.478990 3.430454 9 C 2.889386 2.068083 3.012129 3.771979 2.654493 10 H 3.566778 2.401877 3.298309 3.837626 2.719043 11 H 3.587884 2.360749 3.878098 4.752374 3.372121 12 C 2.078139 2.842735 2.665799 3.321254 3.011289 13 H 2.376695 3.579732 2.757833 3.045729 3.362749 14 H 2.359433 3.466630 3.366745 4.091332 3.829498 15 H 2.671385 1.101023 2.786786 3.864716 2.179799 16 H 1.100299 2.684105 2.179629 3.138273 2.793415 6 7 8 9 10 6 H 0.000000 7 H 2.468662 0.000000 8 H 4.281921 4.998627 0.000000 9 C 3.291681 2.549142 3.684545 0.000000 10 H 2.980575 2.582152 4.337571 1.099770 0.000000 11 H 4.049275 2.574930 4.408113 1.102814 1.858103 12 C 3.793979 3.652945 2.558678 1.389748 2.165456 13 H 3.951084 4.380069 2.514712 2.165674 2.505590 14 H 4.733496 4.293018 2.623280 2.143462 3.098892 15 H 3.133206 1.847553 3.731250 2.377663 3.087163 16 H 3.874278 3.744099 1.848665 2.968349 3.854174 11 12 13 14 15 11 H 0.000000 12 C 2.148950 0.000000 13 H 3.087192 1.098656 0.000000 14 H 2.441086 1.101439 1.860037 0.000000 15 H 2.357583 2.883387 3.807524 3.154004 0.000000 16 H 3.337758 2.368293 3.042532 2.288515 2.111787 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 0.649094 1.321883 0.511130 2 6 0 0.069852 -1.439695 0.543708 3 6 0 1.363518 0.454019 -0.297520 4 1 0 1.932556 0.825038 -1.160954 5 6 0 1.076784 -0.953565 -0.275412 6 1 0 1.449769 -1.560629 -1.111753 7 1 0 -0.235599 -2.491716 0.433208 8 1 0 0.767634 2.404551 0.353473 9 6 0 -1.521673 -0.411098 -0.284544 10 1 0 -1.466025 -0.955699 -1.238382 11 1 0 -2.212405 -0.841924 0.459416 12 6 0 -1.254647 0.951875 -0.235546 13 1 0 -1.034888 1.511121 -1.155325 14 1 0 -1.699038 1.541429 0.581835 15 1 0 -0.125368 -1.017828 1.541790 16 1 0 0.325792 1.045141 1.525796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3199275 3.9713585 2.5069938 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 142.4778757592 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994044 0.001099 0.002429 0.108949 Ang= 12.51 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) = 0.114667638026 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.002911532 0.001717575 0.001224790 2 6 0.002516954 0.001670415 0.001724671 3 6 -0.012849299 0.048209472 0.003510378 4 1 -0.002813771 -0.003728364 -0.003259339 5 6 0.020736447 -0.043461380 0.004986659 6 1 -0.003795141 -0.000490475 -0.003683310 7 1 0.000460484 -0.000013033 0.001629078 8 1 0.000143869 -0.000030890 0.001652879 9 6 -0.008299720 0.004185407 -0.004326245 10 1 0.000827676 -0.000666040 0.000514250 11 1 0.000791652 0.000606519 -0.000202771 12 6 -0.002315969 -0.008049029 -0.002287486 13 1 0.000795295 0.000884187 0.000096286 14 1 0.001872782 -0.000483124 0.001608559 15 1 0.000120845 -0.000836279 -0.001357847 16 1 -0.001103636 0.000485039 -0.001830552 ------------------------------------------------------------------- Cartesian Forces: Max 0.048209472 RMS 0.010342754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043641278 RMS 0.004959058 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11382 -0.00381 0.00641 0.00777 0.01029 Eigenvalues --- 0.01374 0.01667 0.01845 0.02253 0.02621 Eigenvalues --- 0.02684 0.03216 0.03300 0.03591 0.03641 Eigenvalues --- 0.04179 0.04250 0.04509 0.04542 0.04710 Eigenvalues --- 0.04861 0.05724 0.06758 0.07774 0.08099 Eigenvalues --- 0.09515 0.14428 0.14484 0.31089 0.31189 Eigenvalues --- 0.31514 0.31796 0.33959 0.34346 0.37654 Eigenvalues --- 0.38839 0.38955 0.40246 0.43619 0.47038 Eigenvalues --- 0.52678 0.91883 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 -0.61173 -0.58090 -0.17971 -0.17064 0.16901 D42 D40 D21 R1 R5 1 0.13862 -0.12284 -0.11145 0.10904 0.10587 RFO step: Lambda0=1.828667436D-03 Lambda=-6.62021790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09176029 RMS(Int)= 0.00448776 Iteration 2 RMS(Cart)= 0.00543663 RMS(Int)= 0.00139257 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00139254 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61678 0.00143 0.00000 -0.00584 -0.00482 2.61195 R2 2.07962 0.00019 0.00000 -0.00116 -0.00116 2.07846 R3 3.92711 -0.00458 0.00000 -0.02064 -0.02073 3.90639 R4 2.07926 0.00018 0.00000 0.00031 0.00031 2.07958 R5 2.61929 0.00146 0.00000 -0.01091 -0.01168 2.60762 R6 2.08064 -0.00003 0.00000 -0.00203 -0.00203 2.07861 R7 3.90811 -0.00591 0.00000 0.15196 0.15182 4.05993 R8 2.08063 -0.00019 0.00000 -0.00143 -0.00143 2.07920 R9 2.07610 0.00050 0.00000 0.00719 0.00719 2.08329 R10 2.71490 -0.04364 0.00000 -0.11268 -0.11244 2.60246 R11 2.07621 0.00023 0.00000 0.00881 0.00881 2.08503 R12 2.07827 -0.00016 0.00000 -0.00030 -0.00030 2.07796 R13 2.08402 -0.00049 0.00000 -0.00518 -0.00518 2.07883 R14 2.62624 0.00242 0.00000 -0.00800 -0.00815 2.61809 R15 2.07616 0.00050 0.00000 0.00375 0.00375 2.07991 R16 2.08142 0.00057 0.00000 -0.00008 -0.00008 2.08134 A1 2.06843 0.00113 0.00000 0.02349 0.02299 2.09142 A2 1.72260 0.00365 0.00000 -0.01881 -0.02183 1.70077 A3 2.13233 -0.00213 0.00000 -0.00763 -0.00705 2.12528 A4 1.79504 -0.00250 0.00000 0.02022 0.02279 1.81782 A5 1.99457 0.00040 0.00000 -0.00617 -0.00618 1.98839 A6 1.58818 -0.00021 0.00000 -0.02448 -0.02495 1.56323 A7 2.06843 0.00122 0.00000 0.01857 0.01855 2.08697 A8 1.71929 0.00277 0.00000 0.00592 0.00349 1.72278 A9 2.12956 -0.00191 0.00000 0.00272 0.00221 2.13176 A10 1.79419 -0.00207 0.00000 0.02047 0.02240 1.81659 A11 1.99094 0.00042 0.00000 -0.00545 -0.00545 1.98550 A12 1.60683 -0.00046 0.00000 -0.06296 -0.06343 1.54340 A13 2.11125 -0.00195 0.00000 -0.04190 -0.04257 2.06868 A14 2.09681 0.00188 0.00000 0.00227 0.00357 2.10038 A15 2.03347 0.00106 0.00000 0.04213 0.04115 2.07462 A16 2.09175 0.00228 0.00000 0.02409 0.02359 2.11534 A17 2.09750 -0.00039 0.00000 -0.00464 -0.00446 2.09304 A18 2.05091 -0.00088 0.00000 -0.01230 -0.01262 2.03829 A19 1.63295 0.00146 0.00000 -0.01637 -0.01372 1.61923 A20 1.58833 0.00135 0.00000 0.03915 0.04047 1.62880 A21 1.90265 -0.00266 0.00000 -0.02948 -0.03498 1.86768 A22 2.00791 -0.00018 0.00000 -0.00384 -0.00403 2.00388 A23 2.10193 -0.00103 0.00000 -0.00920 -0.00936 2.09257 A24 2.07110 0.00122 0.00000 0.01742 0.01826 2.08936 A25 1.94261 -0.00594 0.00000 0.01212 0.00673 1.94934 A26 1.59773 0.00310 0.00000 0.02232 0.02359 1.62132 A27 1.57846 0.00289 0.00000 -0.03661 -0.03334 1.54512 A28 2.10382 -0.00084 0.00000 -0.01035 -0.00907 2.09475 A29 2.06416 0.00145 0.00000 0.02407 0.02349 2.08765 A30 2.01476 -0.00049 0.00000 -0.01478 -0.01483 1.99992 D1 -0.13870 0.00190 0.00000 -0.03824 -0.03784 -0.17654 D2 -2.96364 -0.00194 0.00000 -0.05506 -0.05299 -3.01663 D3 1.77806 0.00163 0.00000 -0.01759 -0.01639 1.76168 D4 -1.04687 -0.00220 0.00000 -0.03441 -0.03154 -1.07841 D5 -2.81704 0.00328 0.00000 -0.06104 -0.06164 -2.87868 D6 0.64121 -0.00056 0.00000 -0.07786 -0.07679 0.56442 D7 0.87397 -0.00223 0.00000 0.15467 0.15654 1.03052 D8 -1.28652 -0.00107 0.00000 0.15176 0.15278 -1.13373 D9 2.98150 -0.00074 0.00000 0.16729 0.16872 -3.13297 D10 3.00360 -0.00049 0.00000 0.17960 0.18046 -3.09913 D11 0.84311 0.00067 0.00000 0.17669 0.17670 1.01981 D12 -1.17206 0.00100 0.00000 0.19222 0.19264 -0.97942 D13 -1.26895 -0.00045 0.00000 0.16941 0.17006 -1.09889 D14 2.85374 0.00071 0.00000 0.16650 0.16630 3.02004 D15 0.83857 0.00104 0.00000 0.18203 0.18224 1.02081 D16 2.98146 0.00142 0.00000 0.03615 0.03465 3.01611 D17 0.15838 -0.00208 0.00000 0.01263 0.01235 0.17073 D18 1.06780 0.00172 0.00000 0.00148 -0.00145 1.06635 D19 -1.75528 -0.00179 0.00000 -0.02205 -0.02375 -1.77903 D20 -0.63992 0.00092 0.00000 0.07271 0.07193 -0.56799 D21 2.82019 -0.00258 0.00000 0.04918 0.04963 2.86982 D22 1.17032 0.00092 0.00000 0.13472 0.13513 1.30545 D23 -3.10277 0.00092 0.00000 0.13309 0.13334 -2.96943 D24 -0.99272 0.00220 0.00000 0.16139 0.16090 -0.83182 D25 -0.95782 -0.00072 0.00000 0.10614 0.10627 -0.85156 D26 1.05227 -0.00073 0.00000 0.10451 0.10448 1.15675 D27 -3.12087 0.00055 0.00000 0.13280 0.13204 -2.98882 D28 -2.96952 -0.00073 0.00000 0.12566 0.12616 -2.84336 D29 -0.95942 -0.00073 0.00000 0.12403 0.12437 -0.83506 D30 1.15063 0.00054 0.00000 0.15232 0.15193 1.30256 D31 0.01589 -0.00019 0.00000 -0.04147 -0.04160 -0.02571 D32 2.84731 0.00329 0.00000 -0.01741 -0.01877 2.82855 D33 -2.82271 -0.00332 0.00000 -0.04308 -0.04208 -2.86479 D34 0.00872 0.00016 0.00000 -0.01903 -0.01925 -0.01053 D35 0.06987 -0.00020 0.00000 -0.18693 -0.18470 -0.11483 D36 1.90744 -0.00093 0.00000 -0.15525 -0.15454 1.75290 D37 -1.72174 -0.00077 0.00000 -0.16147 -0.15942 -1.88115 D38 -1.78330 0.00037 0.00000 -0.14022 -0.13881 -1.92210 D39 0.05428 -0.00037 0.00000 -0.10854 -0.10865 -0.05437 D40 2.70828 -0.00021 0.00000 -0.11476 -0.11353 2.59476 D41 1.85176 0.00036 0.00000 -0.14915 -0.14891 1.70285 D42 -2.59385 -0.00038 0.00000 -0.11748 -0.11875 -2.71260 D43 0.06015 -0.00022 0.00000 -0.12369 -0.12363 -0.06347 Item Value Threshold Converged? Maximum Force 0.043641 0.000450 NO RMS Force 0.004959 0.000300 NO Maximum Displacement 0.336216 0.001800 NO RMS Displacement 0.092036 0.001200 NO Predicted change in Energy=-3.926077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157080 1.275447 -0.191856 2 6 0 -3.094131 3.903261 -0.247220 3 6 0 -1.823732 2.119633 -1.234291 4 1 0 -0.978241 1.843492 -1.885626 5 6 0 -2.276992 3.419990 -1.248637 6 1 0 -1.750171 4.122848 -1.916339 7 1 0 -3.344003 4.974107 -0.219820 8 1 0 -1.697075 0.278517 -0.126680 9 6 0 -1.762587 3.634395 1.417241 10 1 0 -1.141386 4.494362 1.127918 11 1 0 -2.542896 3.857579 2.159847 12 6 0 -1.250892 2.350326 1.323616 13 1 0 -0.243097 2.187801 0.912094 14 1 0 -1.586114 1.577774 2.033449 15 1 0 -3.823859 3.264329 0.272251 16 1 0 -3.119149 1.358425 0.335930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790436 0.000000 3 C 1.382186 2.401989 0.000000 4 H 2.140372 3.376982 1.102427 0.000000 5 C 2.393789 1.379892 1.377163 2.139592 0.000000 6 H 3.353671 2.154160 2.117421 2.406716 1.103348 7 H 3.884541 1.099954 3.389455 4.262921 2.147617 8 H 1.099874 3.886524 2.152336 2.461658 3.385844 9 C 2.882613 2.148425 3.054319 3.838159 2.723506 10 H 3.624203 2.460410 3.418328 4.016862 2.844625 11 H 3.513797 2.469802 3.880441 4.782316 3.446731 12 C 2.067171 2.876918 2.631397 3.260438 2.968761 13 H 2.390487 3.523521 2.666462 2.913113 3.213063 14 H 2.317194 3.589353 3.320873 3.974829 3.826638 15 H 2.636133 1.100268 2.753272 3.843534 2.174886 16 H 1.100464 2.610916 2.173278 3.123154 2.733154 6 7 8 9 10 6 H 0.000000 7 H 2.478533 0.000000 8 H 4.240823 4.976909 0.000000 9 C 3.369198 2.641150 3.694578 0.000000 10 H 3.126683 2.626418 4.433526 1.099609 0.000000 11 H 4.161019 2.747949 4.330508 1.100072 1.853268 12 C 3.726717 3.694257 2.568040 1.385435 2.155731 13 H 3.743756 4.319762 2.615046 2.157929 2.484698 14 H 4.701611 4.438747 2.523200 2.154193 3.086139 15 H 3.134831 1.842753 3.687470 2.386796 3.072590 16 H 3.819536 3.665048 1.844588 2.861737 3.791160 11 12 13 14 15 11 H 0.000000 12 C 2.154151 0.000000 13 H 3.103888 1.100643 0.000000 14 H 2.475665 1.101396 1.852906 0.000000 15 H 2.357081 2.925906 3.793437 3.309651 0.000000 16 H 3.147144 2.334475 3.048197 2.297799 2.033013 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 0.472886 1.349846 0.547565 2 6 0 0.302965 -1.435160 0.510090 3 6 0 1.288161 0.606202 -0.284757 4 1 0 1.798002 1.118380 -1.117273 5 6 0 1.189411 -0.767189 -0.309746 6 1 0 1.625926 -1.281277 -1.182984 7 1 0 0.159748 -2.518688 0.386175 8 1 0 0.474306 2.447443 0.476837 9 6 0 -1.526180 -0.578907 -0.222567 10 1 0 -1.498768 -1.176332 -1.145320 11 1 0 -2.128914 -1.011431 0.589708 12 6 0 -1.336651 0.792225 -0.281791 13 1 0 -1.108115 1.275484 -1.243897 14 1 0 -1.840358 1.443381 0.449884 15 1 0 0.039519 -1.064900 1.512134 16 1 0 0.135108 0.965841 1.521971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090408 3.9111460 2.5150776 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 142.6947765438 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998063 -0.005660 -0.003789 -0.061840 Ang= -7.13 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) = 0.114993824123 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.001667255 -0.006074003 0.004469273 2 6 -0.002989247 0.006260767 0.006469383 3 6 0.012445647 -0.015689917 0.001349251 4 1 -0.003122110 -0.001815807 -0.004502769 5 6 0.002979256 0.019734099 -0.001194963 6 1 -0.005356415 0.001981762 -0.003266970 7 1 0.002389283 0.000072984 0.002184861 8 1 0.001647566 0.000856941 0.001242780 9 6 -0.002959764 0.001486034 -0.004558411 10 1 -0.001751675 -0.000201627 -0.002470535 11 1 -0.001211920 -0.000017234 -0.001963554 12 6 0.002041175 -0.005887768 0.003356348 13 1 0.000374449 0.001000753 0.000392258 14 1 0.000344728 0.000350100 0.001920286 15 1 -0.000477368 -0.000383383 -0.001151164 16 1 -0.002686349 -0.001673702 -0.002276074 ------------------------------------------------------------------- Cartesian Forces: Max 0.019734099 RMS 0.004922011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024357050 RMS 0.003368163 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11377 -0.00578 0.00737 0.00875 0.01125 Eigenvalues --- 0.01290 0.01669 0.01913 0.02358 0.02630 Eigenvalues --- 0.02826 0.03235 0.03313 0.03633 0.03739 Eigenvalues --- 0.04192 0.04342 0.04507 0.04570 0.04788 Eigenvalues --- 0.04888 0.05760 0.06748 0.07777 0.08063 Eigenvalues --- 0.09543 0.14271 0.14481 0.31121 0.31185 Eigenvalues --- 0.31513 0.31795 0.33964 0.34350 0.37810 Eigenvalues --- 0.38838 0.38985 0.40247 0.43919 0.47042 Eigenvalues --- 0.53606 0.91945 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 -0.60648 -0.58472 -0.18171 -0.17822 0.16689 D42 D40 R5 D21 R1 1 0.14001 -0.12353 0.10943 -0.10932 0.10201 RFO step: Lambda0=2.110367312D-06 Lambda=-1.12781468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06911649 RMS(Int)= 0.00301409 Iteration 2 RMS(Cart)= 0.00407713 RMS(Int)= 0.00115061 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00115060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61195 0.00804 0.00000 0.00490 0.00512 2.61707 R2 2.07846 -0.00001 0.00000 -0.00236 -0.00236 2.07610 R3 3.90639 0.00246 0.00000 0.12283 0.12200 4.02839 R4 2.07958 0.00113 0.00000 0.00239 0.00239 2.08197 R5 2.60762 0.00507 0.00000 0.01425 0.01439 2.62201 R6 2.07861 -0.00042 0.00000 -0.00181 -0.00181 2.07680 R7 4.05993 -0.00603 0.00000 -0.16023 -0.15967 3.90026 R8 2.07920 0.00000 0.00000 -0.00023 -0.00023 2.07897 R9 2.08329 0.00072 0.00000 -0.00444 -0.00444 2.07884 R10 2.60246 0.02436 0.00000 0.05978 0.06013 2.66259 R11 2.08503 0.00068 0.00000 -0.00554 -0.00554 2.07949 R12 2.07796 -0.00050 0.00000 -0.00301 -0.00301 2.07495 R13 2.07883 -0.00047 0.00000 -0.00058 -0.00058 2.07826 R14 2.61809 0.00581 0.00000 -0.00072 -0.00099 2.61711 R15 2.07991 0.00005 0.00000 0.00122 0.00122 2.08113 R16 2.08134 0.00089 0.00000 -0.00220 -0.00220 2.07914 A1 2.09142 0.00064 0.00000 0.01551 0.01586 2.10728 A2 1.70077 -0.00101 0.00000 -0.01861 -0.01806 1.68270 A3 2.12528 -0.00087 0.00000 -0.01826 -0.01881 2.10647 A4 1.81782 0.00037 0.00000 -0.00408 -0.00390 1.81392 A5 1.98839 -0.00002 0.00000 0.00725 0.00733 1.99571 A6 1.56323 0.00120 0.00000 0.01067 0.00999 1.57321 A7 2.08697 0.00014 0.00000 -0.00147 -0.00057 2.08640 A8 1.72278 -0.00149 0.00000 0.02924 0.02822 1.75100 A9 2.13176 0.00025 0.00000 -0.00257 -0.00292 2.12884 A10 1.81659 0.00098 0.00000 -0.02348 -0.02407 1.79252 A11 1.98550 0.00031 0.00000 0.00853 0.00806 1.99356 A12 1.54340 -0.00105 0.00000 -0.01903 -0.01767 1.52572 A13 2.06868 0.00137 0.00000 0.05240 0.05218 2.12086 A14 2.10038 -0.00024 0.00000 0.00526 0.00252 2.10291 A15 2.07462 -0.00082 0.00000 -0.03203 -0.03327 2.04135 A16 2.11534 -0.00145 0.00000 -0.00910 -0.01144 2.10390 A17 2.09304 -0.00144 0.00000 -0.02586 -0.02661 2.06643 A18 2.03829 0.00307 0.00000 0.05548 0.05578 2.09407 A19 1.61923 -0.00507 0.00000 -0.08737 -0.08804 1.53119 A20 1.62880 -0.00396 0.00000 -0.05024 -0.05057 1.57823 A21 1.86768 0.00811 0.00000 0.09110 0.09025 1.95793 A22 2.00388 0.00055 0.00000 -0.01610 -0.01977 1.98411 A23 2.09257 0.00063 0.00000 0.02517 0.02663 2.11920 A24 2.08936 -0.00100 0.00000 0.00762 0.00892 2.09829 A25 1.94934 -0.00221 0.00000 -0.08031 -0.08187 1.86747 A26 1.62132 0.00150 0.00000 0.04713 0.04598 1.66730 A27 1.54512 0.00175 0.00000 0.04933 0.04972 1.59485 A28 2.09475 -0.00060 0.00000 -0.03187 -0.03180 2.06295 A29 2.08765 -0.00009 0.00000 0.00790 0.00972 2.09737 A30 1.99992 0.00035 0.00000 0.02238 0.02059 2.02051 D1 -0.17654 0.00261 0.00000 0.10193 0.10315 -0.07339 D2 -3.01663 0.00160 0.00000 0.01210 0.01094 -3.00569 D3 1.76168 0.00262 0.00000 0.09023 0.09188 1.85356 D4 -1.07841 0.00161 0.00000 0.00040 -0.00033 -1.07873 D5 -2.87868 0.00326 0.00000 0.08798 0.08944 -2.78924 D6 0.56442 0.00225 0.00000 -0.00185 -0.00277 0.56165 D7 1.03052 -0.00087 0.00000 0.05801 0.05686 1.08737 D8 -1.13373 -0.00024 0.00000 0.09611 0.09640 -1.03733 D9 -3.13297 -0.00066 0.00000 0.07178 0.07014 -3.06283 D10 -3.09913 -0.00045 0.00000 0.06623 0.06583 -3.03329 D11 1.01981 0.00018 0.00000 0.10433 0.10538 1.12519 D12 -0.97942 -0.00024 0.00000 0.08000 0.07911 -0.90031 D13 -1.09889 -0.00010 0.00000 0.07623 0.07573 -1.02316 D14 3.02004 0.00053 0.00000 0.11433 0.11528 3.13532 D15 1.02081 0.00011 0.00000 0.08999 0.08901 1.10982 D16 3.01611 -0.00281 0.00000 -0.04192 -0.04216 2.97395 D17 0.17073 -0.00406 0.00000 -0.13238 -0.13133 0.03940 D18 1.06635 -0.00306 0.00000 -0.03248 -0.03166 1.03469 D19 -1.77903 -0.00431 0.00000 -0.12293 -0.12083 -1.89986 D20 -0.56799 -0.00089 0.00000 -0.02790 -0.02789 -0.59588 D21 2.86982 -0.00215 0.00000 -0.11836 -0.11706 2.75276 D22 1.30545 -0.00028 0.00000 0.09169 0.08997 1.39542 D23 -2.96943 -0.00049 0.00000 0.06387 0.06580 -2.90363 D24 -0.83182 -0.00101 0.00000 0.07602 0.07734 -0.75448 D25 -0.85156 -0.00017 0.00000 0.08973 0.08803 -0.76352 D26 1.15675 -0.00038 0.00000 0.06192 0.06387 1.22062 D27 -2.98882 -0.00090 0.00000 0.07407 0.07540 -2.91342 D28 -2.84336 -0.00030 0.00000 0.08784 0.08567 -2.75769 D29 -0.83506 -0.00051 0.00000 0.06003 0.06150 -0.77355 D30 1.30256 -0.00103 0.00000 0.07217 0.07304 1.37560 D31 -0.02571 0.00015 0.00000 0.01817 0.01722 -0.00849 D32 2.82855 0.00066 0.00000 0.09308 0.09425 2.92279 D33 -2.86479 -0.00125 0.00000 -0.08639 -0.08524 -2.95003 D34 -0.01053 -0.00074 0.00000 -0.01147 -0.00822 -0.01875 D35 -0.11483 -0.00011 0.00000 -0.08013 -0.08100 -0.19583 D36 1.75290 -0.00013 0.00000 -0.09614 -0.09599 1.65691 D37 -1.88115 -0.00081 0.00000 -0.09358 -0.09377 -1.97493 D38 -1.92210 0.00049 0.00000 -0.04384 -0.04483 -1.96693 D39 -0.05437 0.00047 0.00000 -0.05986 -0.05981 -0.11419 D40 2.59476 -0.00022 0.00000 -0.05730 -0.05760 2.53716 D41 1.70285 -0.00008 0.00000 -0.07827 -0.07850 1.62435 D42 -2.71260 -0.00010 0.00000 -0.09428 -0.09349 -2.80609 D43 -0.06347 -0.00078 0.00000 -0.09172 -0.09127 -0.15474 Item Value Threshold Converged? Maximum Force 0.024357 0.000450 NO RMS Force 0.003368 0.000300 NO Maximum Displacement 0.232023 0.001800 NO RMS Displacement 0.069168 0.001200 NO Predicted change in Energy=-6.876992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174137 1.247541 -0.192977 2 6 0 -3.036445 3.928889 -0.225765 3 6 0 -1.809856 2.089454 -1.230482 4 1 0 -1.034056 1.804853 -1.956638 5 6 0 -2.236663 3.432161 -1.244973 6 1 0 -1.783385 4.145684 -1.949488 7 1 0 -3.229354 5.009168 -0.165956 8 1 0 -1.743014 0.240515 -0.109239 9 6 0 -1.811345 3.595817 1.401502 10 1 0 -1.264168 4.505391 1.120587 11 1 0 -2.653855 3.780180 2.083904 12 6 0 -1.210304 2.348920 1.356947 13 1 0 -0.199017 2.273750 0.927434 14 1 0 -1.472091 1.581986 2.101116 15 1 0 -3.791252 3.307019 0.278082 16 1 0 -3.142466 1.370958 0.317823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816785 0.000000 3 C 1.384895 2.428477 0.000000 4 H 2.172759 3.393673 1.100075 0.000000 5 C 2.425525 1.387507 1.408984 2.144962 0.000000 6 H 3.411342 2.142051 2.178475 2.457852 1.100417 7 H 3.906923 1.098996 3.416566 4.277091 2.153291 8 H 1.098626 3.910325 2.163383 2.522431 3.423475 9 C 2.861535 2.063929 3.032569 3.884435 2.685426 10 H 3.628647 2.299127 3.414975 4.100631 2.773706 11 H 3.439270 2.345860 3.815239 4.780340 3.372920 12 C 2.131730 2.887225 2.668628 3.362576 2.999468 13 H 2.491892 3.481429 2.699142 3.038918 3.195821 14 H 2.422310 3.656437 3.386910 4.087409 3.899235 15 H 2.660527 1.100144 2.772032 3.853908 2.179932 16 H 1.101730 2.617201 2.165487 3.131586 2.740688 6 7 8 9 10 6 H 0.000000 7 H 2.453042 0.000000 8 H 4.317232 4.995245 0.000000 9 C 3.395920 2.542683 3.680361 0.000000 10 H 3.134380 2.402279 4.464407 1.098017 0.000000 11 H 4.142410 2.627448 4.262480 1.099766 1.839875 12 C 3.806481 3.670519 2.622757 1.384914 2.170053 13 H 3.780349 4.226223 2.755478 2.138271 2.480338 14 H 4.803837 4.469135 2.599733 2.158719 3.090463 15 H 3.113994 1.846676 3.707929 2.294670 2.920970 16 H 3.832350 3.671262 1.848985 2.810025 3.741270 11 12 13 14 15 11 H 0.000000 12 C 2.158891 0.000000 13 H 3.103705 1.101287 0.000000 14 H 2.495780 1.100231 1.864614 0.000000 15 H 2.185989 2.956889 3.793871 3.417265 0.000000 16 H 3.026902 2.401965 3.138558 2.452513 2.042262 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 0.521457 1.352920 0.563235 2 6 0 0.219791 -1.446604 0.486148 3 6 0 1.315381 0.584030 -0.271288 4 1 0 1.939283 1.041381 -1.053427 5 6 0 1.161607 -0.815884 -0.314071 6 1 0 1.640664 -1.397459 -1.116064 7 1 0 0.001417 -2.512138 0.328849 8 1 0 0.547426 2.449904 0.509089 9 6 0 -1.504742 -0.527079 -0.177377 10 1 0 -1.487156 -1.211259 -1.035998 11 1 0 -2.057078 -0.919513 0.688883 12 6 0 -1.340225 0.838512 -0.338873 13 1 0 -1.080995 1.216613 -1.340209 14 1 0 -1.880477 1.541426 0.312701 15 1 0 -0.030263 -1.078336 1.492215 16 1 0 0.167567 0.954019 1.527314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3616264 3.9223755 2.4981165 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 142.4854558694 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.004661 0.004609 0.016172 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) = 0.114000766230 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0053 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 0.003849484 0.003916566 0.001719972 2 6 0.001225422 -0.002642486 -0.000799009 3 6 -0.003791926 0.017221513 -0.000345210 4 1 -0.000803834 -0.003320178 0.000021521 5 6 0.001743414 -0.012268388 0.004765594 6 1 0.000136247 -0.002604553 -0.002359215 7 1 0.000030153 0.000645652 0.000025399 8 1 0.001735921 0.001415009 0.000338085 9 6 -0.004372343 0.006425989 0.000174962 10 1 0.005028184 0.000056455 0.000734022 11 1 0.000924240 -0.001199269 0.004585691 12 6 -0.000431154 -0.002263965 -0.002759405 13 1 -0.001283760 -0.002839457 -0.000080202 14 1 -0.001268066 -0.000754258 -0.002689825 15 1 -0.003458357 -0.000933506 -0.003567517 16 1 0.000736376 -0.000855124 0.000235136 ------------------------------------------------------------------- Cartesian Forces: Max 0.017221513 RMS 0.003893631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014937270 RMS 0.002483087 Search for a saddle point. Step number 12 out of a maximum of 99 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 --- -0.11353 -0.00527 0.00744 0.00854 0.01184 Eigenvalues --- 0.01256 0.01673 0.02061 0.02539 0.02728 Eigenvalues --- 0.03073 0.03272 0.03335 0.03629 0.03930 Eigenvalues --- 0.04240 0.04484 0.04529 0.04801 0.04891 Eigenvalues --- 0.05777 0.06732 0.07178 0.07795 0.08089 Eigenvalues --- 0.09799 0.14262 0.14443 0.31161 0.31194 Eigenvalues --- 0.31514 0.31796 0.33967 0.34399 0.37966 Eigenvalues --- 0.38839 0.39048 0.40254 0.44323 0.47090 Eigenvalues --- 0.55080 0.91884 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 -0.62384 -0.56878 -0.18373 -0.17391 0.16597 D40 D42 D21 R5 D5 1 -0.13028 0.13002 -0.12048 0.11223 0.10091 RFO step: Lambda0=2.046831081D-04 Lambda=-7.68904199D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.07962869 RMS(Int)= 0.00365688 Iteration 2 RMS(Cart)= 0.00393470 RMS(Int)= 0.00143344 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00143342 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61707 -0.00272 0.00000 0.00228 0.00219 2.61926 R2 2.07610 -0.00059 0.00000 -0.00165 -0.00165 2.07446 R3 4.02839 -0.00728 0.00000 -0.10597 -0.10439 3.92400 R4 2.08197 -0.00063 0.00000 -0.00207 -0.00207 2.07990 R5 2.62201 -0.00032 0.00000 -0.00978 -0.01024 2.61177 R6 2.07680 0.00063 0.00000 0.00116 0.00116 2.07796 R7 3.90026 0.00498 0.00000 0.19508 0.19396 4.09423 R8 2.07897 0.00127 0.00000 0.00230 0.00230 2.08127 R9 2.07884 0.00028 0.00000 -0.00340 -0.00340 2.07544 R10 2.66259 -0.01494 0.00000 -0.01727 -0.01786 2.64473 R11 2.07949 -0.00012 0.00000 -0.00210 -0.00210 2.07739 R12 2.07495 0.00236 0.00000 0.00563 0.00563 2.08058 R13 2.07826 0.00194 0.00000 0.00251 0.00251 2.08077 R14 2.61711 0.00271 0.00000 -0.00491 -0.00441 2.61270 R15 2.08113 -0.00095 0.00000 -0.00387 -0.00387 2.07726 R16 2.07914 -0.00099 0.00000 -0.00450 -0.00450 2.07464 A1 2.10728 -0.00036 0.00000 -0.00469 -0.00524 2.10204 A2 1.68270 0.00203 0.00000 0.02875 0.02791 1.71061 A3 2.10647 0.00020 0.00000 0.00426 0.00525 2.11172 A4 1.81392 -0.00170 0.00000 -0.03900 -0.03860 1.77532 A5 1.99571 0.00031 0.00000 0.00883 0.00832 2.00404 A6 1.57321 -0.00079 0.00000 -0.01171 -0.01152 1.56169 A7 2.08640 0.00032 0.00000 0.00007 -0.00093 2.08547 A8 1.75100 0.00094 0.00000 0.01235 0.01202 1.76302 A9 2.12884 -0.00171 0.00000 -0.00772 -0.00707 2.12177 A10 1.79252 -0.00096 0.00000 -0.03656 -0.03442 1.75810 A11 1.99356 0.00016 0.00000 0.00562 0.00603 1.99959 A12 1.52572 0.00293 0.00000 0.02857 0.02682 1.55255 A13 2.12086 -0.00314 0.00000 -0.05049 -0.05298 2.06788 A14 2.10291 0.00034 0.00000 0.00211 0.00279 2.10570 A15 2.04135 0.00288 0.00000 0.06436 0.06257 2.10392 A16 2.10390 0.00169 0.00000 0.02424 0.02383 2.12774 A17 2.06643 0.00250 0.00000 0.05431 0.05182 2.11825 A18 2.09407 -0.00400 0.00000 -0.05722 -0.06058 2.03349 A19 1.53119 0.00504 0.00000 0.01985 0.01940 1.55059 A20 1.57823 0.00431 0.00000 0.05450 0.05487 1.63311 A21 1.95793 -0.00618 0.00000 -0.06357 -0.06564 1.89230 A22 1.98411 0.00169 0.00000 0.03098 0.03004 2.01414 A23 2.11920 -0.00214 0.00000 -0.02388 -0.02307 2.09612 A24 2.09829 -0.00045 0.00000 -0.00616 -0.00595 2.09234 A25 1.86747 0.00238 0.00000 0.05260 0.05239 1.91986 A26 1.66730 -0.00249 0.00000 -0.04906 -0.04963 1.61767 A27 1.59485 -0.00195 0.00000 -0.05954 -0.05940 1.53545 A28 2.06295 0.00096 0.00000 0.01560 0.01691 2.07986 A29 2.09737 0.00056 0.00000 0.01722 0.01695 2.11432 A30 2.02051 -0.00069 0.00000 -0.00914 -0.01176 2.00875 D1 -0.07339 0.00122 0.00000 0.14817 0.14662 0.07323 D2 -3.00569 0.00042 0.00000 0.04907 0.05116 -2.95453 D3 1.85356 0.00041 0.00000 0.11873 0.11681 1.97038 D4 -1.07873 -0.00039 0.00000 0.01963 0.02135 -1.05739 D5 -2.78924 0.00074 0.00000 0.12298 0.12110 -2.66813 D6 0.56165 -0.00006 0.00000 0.02388 0.02564 0.58729 D7 1.08737 -0.00032 0.00000 0.05552 0.05746 1.14483 D8 -1.03733 -0.00104 0.00000 0.04317 0.04534 -0.99199 D9 -3.06283 0.00007 0.00000 0.06313 0.06311 -2.99972 D10 -3.03329 -0.00046 0.00000 0.04946 0.05011 -2.98319 D11 1.12519 -0.00118 0.00000 0.03712 0.03799 1.16318 D12 -0.90031 -0.00006 0.00000 0.05708 0.05576 -0.84455 D13 -1.02316 -0.00056 0.00000 0.05075 0.05181 -0.97135 D14 3.13532 -0.00128 0.00000 0.03840 0.03969 -3.10817 D15 1.10982 -0.00016 0.00000 0.05837 0.05747 1.16729 D16 2.97395 0.00073 0.00000 -0.07235 -0.07240 2.90155 D17 0.03940 0.00012 0.00000 -0.18164 -0.18385 -0.14445 D18 1.03469 0.00114 0.00000 -0.03609 -0.03812 0.99657 D19 -1.89986 0.00053 0.00000 -0.14537 -0.14958 -2.04944 D20 -0.59588 -0.00260 0.00000 -0.07651 -0.07628 -0.67215 D21 2.75276 -0.00321 0.00000 -0.18579 -0.18773 2.56503 D22 1.39542 -0.00035 0.00000 0.07462 0.07351 1.46893 D23 -2.90363 0.00112 0.00000 0.10326 0.10314 -2.80049 D24 -0.75448 0.00104 0.00000 0.10572 0.10347 -0.65101 D25 -0.76352 -0.00072 0.00000 0.08320 0.08252 -0.68100 D26 1.22062 0.00075 0.00000 0.11184 0.11215 1.33277 D27 -2.91342 0.00067 0.00000 0.11429 0.11248 -2.80094 D28 -2.75769 -0.00150 0.00000 0.07285 0.07268 -2.68501 D29 -0.77355 -0.00003 0.00000 0.10149 0.10231 -0.67124 D30 1.37560 -0.00011 0.00000 0.10395 0.10264 1.47824 D31 -0.00849 -0.00092 0.00000 -0.04068 -0.03860 -0.04708 D32 2.92279 0.00048 0.00000 0.08369 0.08052 3.00331 D33 -2.95003 -0.00100 0.00000 -0.12237 -0.12246 -3.07249 D34 -0.01875 0.00040 0.00000 0.00201 -0.00335 -0.02209 D35 -0.19583 0.00063 0.00000 -0.09074 -0.08990 -0.28573 D36 1.65691 -0.00043 0.00000 -0.10965 -0.10857 1.54834 D37 -1.97493 0.00123 0.00000 -0.05931 -0.05850 -2.03342 D38 -1.96693 -0.00035 0.00000 -0.05856 -0.05884 -2.02577 D39 -0.11419 -0.00142 0.00000 -0.07748 -0.07751 -0.19170 D40 2.53716 0.00025 0.00000 -0.02713 -0.02744 2.50972 D41 1.62435 0.00158 0.00000 -0.06877 -0.06893 1.55542 D42 -2.80609 0.00052 0.00000 -0.08768 -0.08760 -2.89370 D43 -0.15474 0.00218 0.00000 -0.03734 -0.03753 -0.19227 Item Value Threshold Converged? Maximum Force 0.014937 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.319352 0.001800 NO RMS Displacement 0.079561 0.001200 NO Predicted change in Energy=-4.944927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139460 1.275778 -0.164979 2 6 0 -3.033627 3.966423 -0.269367 3 6 0 -1.803237 2.100285 -1.227187 4 1 0 -1.109832 1.717657 -1.988102 5 6 0 -2.226340 3.434002 -1.256779 6 1 0 -1.812311 4.062474 -2.058078 7 1 0 -3.158049 5.056856 -0.201426 8 1 0 -1.667070 0.291083 -0.054113 9 6 0 -1.834911 3.586434 1.494922 10 1 0 -1.278798 4.514208 1.289581 11 1 0 -2.689195 3.690015 2.181859 12 6 0 -1.215417 2.359385 1.346233 13 1 0 -0.234666 2.310770 0.852178 14 1 0 -1.436294 1.525813 2.025682 15 1 0 -3.850224 3.383199 0.184522 16 1 0 -3.101974 1.387904 0.356930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837253 0.000000 3 C 1.386053 2.431821 0.000000 4 H 2.139899 3.422278 1.098274 0.000000 5 C 2.420229 1.382088 1.399533 2.174227 0.000000 6 H 3.384749 2.168024 2.130879 2.448783 1.099307 7 H 3.916044 1.099609 3.410134 4.305537 2.148373 8 H 1.097756 3.927078 2.160522 2.466970 3.411324 9 C 2.861320 2.166571 3.101535 4.018647 2.783579 10 H 3.652932 2.410355 3.526497 4.311896 2.923804 11 H 3.411509 2.490691 3.864422 4.875772 3.479081 12 C 2.076492 2.915240 2.652387 3.397168 2.992063 13 H 2.394588 3.439947 2.613135 3.030658 3.110645 14 H 2.314293 3.711509 3.323525 4.031605 3.878132 15 H 2.736802 1.101362 2.798026 3.873509 2.171850 16 H 1.100634 2.654371 2.168786 3.094599 2.749057 6 7 8 9 10 6 H 0.000000 7 H 2.499393 0.000000 8 H 4.273214 4.995729 0.000000 9 C 3.584821 2.605845 3.645137 0.000000 10 H 3.419872 2.459502 4.448714 1.100996 0.000000 11 H 4.345655 2.787135 4.194883 1.101095 1.861364 12 C 3.853068 3.666800 2.538273 1.382582 2.156500 13 H 3.745266 4.146955 2.636718 2.145046 2.477231 14 H 4.822150 4.515829 2.429684 2.164893 3.081745 15 H 3.105440 1.851807 3.792662 2.412455 3.018703 16 H 3.827378 3.711619 1.852275 2.781009 3.737324 11 12 13 14 15 11 H 0.000000 12 C 2.154267 0.000000 13 H 3.113692 1.099239 0.000000 14 H 2.505578 1.097852 1.853963 0.000000 15 H 2.330553 3.056138 3.829899 3.559046 0.000000 16 H 2.966558 2.341280 3.052606 2.361830 2.137944 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 0.349575 1.382020 0.557457 2 6 0 0.398787 -1.452825 0.451453 3 6 0 1.258313 0.712237 -0.246738 4 1 0 1.904185 1.302142 -0.910868 5 6 0 1.257244 -0.685715 -0.313243 6 1 0 1.912099 -1.141485 -1.069494 7 1 0 0.266113 -2.517897 0.212374 8 1 0 0.233172 2.470671 0.477728 9 6 0 -1.522046 -0.659541 -0.161025 10 1 0 -1.501764 -1.339553 -1.026683 11 1 0 -2.042363 -1.044360 0.729815 12 6 0 -1.392149 0.704244 -0.347439 13 1 0 -1.088892 1.083679 -1.333537 14 1 0 -1.947193 1.417837 0.275449 15 1 0 0.155889 -1.183225 1.491315 16 1 0 0.010413 0.949672 1.511103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869578 3.8446925 2.4468590 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 142.1428282209 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 -0.006140 0.004197 -0.049551 Ang= -5.74 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) = 0.114365144426 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0053 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 0.000280279 0.003522414 0.001588269 2 6 0.003106933 0.001148325 0.003571363 3 6 -0.008421424 -0.000367360 0.002221298 4 1 0.002976696 0.003141315 -0.001119590 5 6 -0.000301160 -0.008887840 -0.004352299 6 1 0.001785462 0.004730774 0.002088767 7 1 -0.000765761 -0.000386817 -0.000341921 8 1 0.000006253 -0.001016137 -0.001318007 9 6 -0.003070634 0.002203858 -0.004192301 10 1 -0.001828278 -0.001029600 -0.001740213 11 1 0.000985771 0.000384354 -0.001273387 12 6 0.001414722 -0.001903309 -0.001126951 13 1 0.002948503 0.000401524 0.002270582 14 1 -0.001133426 -0.000432201 0.002577161 15 1 0.003306956 -0.000799952 0.001657472 16 1 -0.001290892 -0.000709348 -0.000510244 ------------------------------------------------------------------- Cartesian Forces: Max 0.008887840 RMS 0.002716044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006430372 RMS 0.001634882 Search for a saddle point. Step number 13 out of a maximum of 99 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 --- -0.11312 -0.00053 0.00844 0.00900 0.01256 Eigenvalues --- 0.01540 0.01689 0.02344 0.02620 0.02765 Eigenvalues --- 0.03191 0.03307 0.03557 0.03627 0.04032 Eigenvalues --- 0.04255 0.04490 0.04544 0.04822 0.05125 Eigenvalues --- 0.06051 0.06736 0.07777 0.08111 0.08238 Eigenvalues --- 0.10517 0.14102 0.14449 0.31178 0.31200 Eigenvalues --- 0.31512 0.31796 0.33967 0.34519 0.37975 Eigenvalues --- 0.38842 0.39055 0.40258 0.44321 0.47141 Eigenvalues --- 0.54944 0.91812 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 -0.61386 -0.57586 -0.18902 -0.17405 0.16519 D40 D42 D21 R5 D5 1 -0.13198 0.12668 -0.12582 0.11391 0.10621 RFO step: Lambda0=1.049313540D-04 Lambda=-3.51732544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10925048 RMS(Int)= 0.00694864 Iteration 2 RMS(Cart)= 0.00841979 RMS(Int)= 0.00207062 Iteration 3 RMS(Cart)= 0.00003236 RMS(Int)= 0.00207043 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00207043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00032 0.00000 -0.00108 -0.00005 2.61921 R2 2.07446 0.00078 0.00000 0.00227 0.00227 2.07673 R3 3.92400 0.00215 0.00000 0.02603 0.02610 3.95011 R4 2.07990 0.00081 0.00000 0.00070 0.00070 2.08060 R5 2.61177 -0.00140 0.00000 0.00170 0.00147 2.61324 R6 2.07796 -0.00032 0.00000 -0.00122 -0.00122 2.07674 R7 4.09423 -0.00643 0.00000 -0.06119 -0.06180 4.03242 R8 2.08127 -0.00135 0.00000 -0.00115 -0.00115 2.08013 R9 2.07544 0.00156 0.00000 0.00456 0.00456 2.08000 R10 2.64473 -0.00449 0.00000 0.00962 0.01039 2.65512 R11 2.07739 0.00185 0.00000 0.00334 0.00334 2.08073 R12 2.08058 -0.00147 0.00000 -0.00246 -0.00246 2.07812 R13 2.08077 -0.00152 0.00000 -0.00174 -0.00174 2.07903 R14 2.61270 0.00086 0.00000 0.00537 0.00464 2.61734 R15 2.07726 0.00159 0.00000 0.00150 0.00150 2.07876 R16 2.07464 0.00215 0.00000 0.00378 0.00378 2.07842 A1 2.10204 0.00003 0.00000 -0.00853 -0.00889 2.09315 A2 1.71061 0.00081 0.00000 0.02365 0.01982 1.73043 A3 2.11172 -0.00082 0.00000 0.00415 0.00493 2.11666 A4 1.77532 -0.00039 0.00000 0.00263 0.00587 1.78119 A5 2.00404 0.00009 0.00000 -0.00446 -0.00469 1.99935 A6 1.56169 0.00135 0.00000 -0.00370 -0.00405 1.55764 A7 2.08547 -0.00009 0.00000 0.00732 0.00784 2.09331 A8 1.76302 0.00150 0.00000 -0.03166 -0.03592 1.72710 A9 2.12177 0.00003 0.00000 -0.00270 -0.00256 2.11920 A10 1.75810 -0.00050 0.00000 0.01699 0.02060 1.77871 A11 1.99959 0.00046 0.00000 0.00109 0.00084 2.00042 A12 1.55255 -0.00208 0.00000 0.00220 0.00172 1.55427 A13 2.06788 0.00299 0.00000 0.01522 0.01449 2.08237 A14 2.10570 0.00045 0.00000 0.00164 0.00203 2.10773 A15 2.10392 -0.00353 0.00000 -0.02156 -0.02245 2.08147 A16 2.12774 -0.00126 0.00000 -0.01388 -0.01493 2.11281 A17 2.11825 -0.00330 0.00000 -0.01047 -0.01073 2.10752 A18 2.03349 0.00445 0.00000 0.01921 0.01844 2.05193 A19 1.55059 -0.00188 0.00000 0.02344 0.02759 1.57818 A20 1.63311 -0.00159 0.00000 -0.05124 -0.04780 1.58530 A21 1.89230 0.00266 0.00000 0.03394 0.02441 1.91670 A22 2.01414 -0.00008 0.00000 -0.00558 -0.00574 2.00840 A23 2.09612 0.00049 0.00000 -0.00047 -0.00039 2.09573 A24 2.09234 -0.00015 0.00000 0.00243 0.00339 2.09572 A25 1.91986 -0.00434 0.00000 0.00946 0.00065 1.92051 A26 1.61767 0.00302 0.00000 -0.01855 -0.01551 1.60217 A27 1.53545 0.00265 0.00000 0.03807 0.04254 1.57798 A28 2.07986 -0.00016 0.00000 0.00354 0.00495 2.08481 A29 2.11432 -0.00041 0.00000 -0.01794 -0.01852 2.09581 A30 2.00875 0.00018 0.00000 0.00230 0.00191 2.01065 D1 0.07323 -0.00202 0.00000 -0.06510 -0.06472 0.00852 D2 -2.95453 -0.00088 0.00000 -0.01684 -0.01415 -2.96868 D3 1.97038 -0.00195 0.00000 -0.04908 -0.04758 1.92280 D4 -1.05739 -0.00081 0.00000 -0.00082 0.00300 -1.05439 D5 -2.66813 -0.00001 0.00000 -0.03819 -0.03916 -2.70729 D6 0.58729 0.00113 0.00000 0.01007 0.01141 0.59870 D7 1.14483 -0.00081 0.00000 -0.18280 -0.18179 0.96304 D8 -0.99199 -0.00078 0.00000 -0.18085 -0.18035 -1.17234 D9 -2.99972 -0.00100 0.00000 -0.18482 -0.18377 3.09970 D10 -2.98319 -0.00063 0.00000 -0.18300 -0.18245 3.11754 D11 1.16318 -0.00059 0.00000 -0.18106 -0.18101 0.98217 D12 -0.84455 -0.00081 0.00000 -0.18502 -0.18443 -1.02898 D13 -0.97135 -0.00026 0.00000 -0.18818 -0.18767 -1.15903 D14 -3.10817 -0.00023 0.00000 -0.18624 -0.18623 2.98879 D15 1.16729 -0.00045 0.00000 -0.19020 -0.18965 0.97764 D16 2.90155 0.00035 0.00000 0.05289 0.05061 2.95216 D17 -0.14445 0.00147 0.00000 0.11796 0.11708 -0.02737 D18 0.99657 -0.00001 0.00000 0.05036 0.04648 1.04305 D19 -2.04944 0.00112 0.00000 0.11543 0.11296 -1.93648 D20 -0.67215 0.00152 0.00000 0.06857 0.06767 -0.60448 D21 2.56503 0.00265 0.00000 0.13364 0.13415 2.69918 D22 1.46893 0.00013 0.00000 -0.19682 -0.19631 1.27262 D23 -2.80049 -0.00008 0.00000 -0.20139 -0.20149 -3.00198 D24 -0.65101 -0.00017 0.00000 -0.21129 -0.21213 -0.86314 D25 -0.68100 -0.00013 0.00000 -0.19957 -0.19904 -0.88004 D26 1.33277 -0.00033 0.00000 -0.20414 -0.20422 1.12854 D27 -2.80094 -0.00042 0.00000 -0.21404 -0.21486 -3.01580 D28 -2.68501 -0.00015 0.00000 -0.20228 -0.20178 -2.88679 D29 -0.67124 -0.00035 0.00000 -0.20685 -0.20696 -0.87820 D30 1.47824 -0.00044 0.00000 -0.21675 -0.21760 1.26064 D31 -0.04708 0.00042 0.00000 0.02532 0.02560 -0.02149 D32 3.00331 -0.00104 0.00000 -0.03820 -0.04028 2.96303 D33 -3.07249 0.00115 0.00000 0.07215 0.07373 -2.99876 D34 -0.02209 -0.00031 0.00000 0.00863 0.00785 -0.01424 D35 -0.28573 0.00024 0.00000 0.22568 0.22680 -0.05894 D36 1.54834 0.00103 0.00000 0.21055 0.21028 1.75862 D37 -2.03342 0.00004 0.00000 0.17978 0.18179 -1.85164 D38 -2.02577 0.00063 0.00000 0.17503 0.17650 -1.84928 D39 -0.19170 0.00142 0.00000 0.15990 0.15998 -0.03172 D40 2.50972 0.00043 0.00000 0.12913 0.13149 2.64121 D41 1.55542 -0.00002 0.00000 0.18576 0.18496 1.74038 D42 -2.89370 0.00077 0.00000 0.17063 0.16845 -2.72525 D43 -0.19227 -0.00022 0.00000 0.13986 0.13995 -0.05233 Item Value Threshold Converged? Maximum Force 0.006430 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.373038 0.001800 NO RMS Displacement 0.111386 0.001200 NO Predicted change in Energy=-3.251167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117913 1.268842 -0.199366 2 6 0 -3.078987 3.927725 -0.235384 3 6 0 -1.795423 2.128170 -1.237933 4 1 0 -1.042844 1.818934 -1.979225 5 6 0 -2.264220 3.452655 -1.246711 6 1 0 -1.841641 4.137798 -1.997954 7 1 0 -3.289807 5.003690 -0.160728 8 1 0 -1.617275 0.293856 -0.118901 9 6 0 -1.767816 3.619908 1.419750 10 1 0 -1.143045 4.463523 1.092178 11 1 0 -2.570893 3.880764 2.125023 12 6 0 -1.264875 2.329836 1.386824 13 1 0 -0.248956 2.155020 1.002871 14 1 0 -1.632509 1.576490 2.098860 15 1 0 -3.821244 3.279923 0.255603 16 1 0 -3.093960 1.325151 0.306968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827476 0.000000 3 C 1.386026 2.427146 0.000000 4 H 2.150878 3.410844 1.100689 0.000000 5 C 2.426392 1.382866 1.405029 2.167344 0.000000 6 H 3.397375 2.163749 2.149040 2.452663 1.101072 7 H 3.914577 1.098963 3.414991 4.300982 2.153346 8 H 1.098959 3.918567 2.156079 2.473184 3.415919 9 C 2.876042 2.133867 3.047839 3.914349 2.717426 10 H 3.581123 2.407773 3.362868 4.054307 2.783754 11 H 3.525636 2.414930 3.870712 4.840550 3.412611 12 C 2.090306 2.911324 2.685423 3.411833 3.032312 13 H 2.392423 3.561577 2.722771 3.104208 3.287212 14 H 2.368988 3.615148 3.386012 4.127621 3.887402 15 H 2.674468 1.100755 2.767876 3.853369 2.170509 16 H 1.101006 2.658526 2.172040 3.110881 2.762003 6 7 8 9 10 6 H 0.000000 7 H 2.494465 0.000000 8 H 4.284515 4.998164 0.000000 9 C 3.457508 2.594074 3.667796 0.000000 10 H 3.184815 2.543647 4.367805 1.099695 0.000000 11 H 4.194856 2.646216 4.337106 1.100176 1.856105 12 C 3.880478 3.693882 2.556679 1.385035 2.157378 13 H 3.933574 4.326159 2.567996 2.150958 2.477207 14 H 4.836105 4.426971 2.562000 2.157558 3.096440 15 H 3.119823 1.851250 3.730192 2.384826 3.045245 16 H 3.846031 3.713320 1.850820 2.874517 3.777830 11 12 13 14 15 11 H 0.000000 12 C 2.157776 0.000000 13 H 3.103031 1.100033 0.000000 14 H 2.488157 1.099854 1.857446 0.000000 15 H 2.327901 2.952516 3.819039 3.330142 0.000000 16 H 3.179635 2.349688 3.044177 2.325916 2.086316 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 0.262540 1.423776 0.528129 2 6 0 0.496560 -1.393901 0.504664 3 6 0 1.195412 0.793811 -0.280549 4 1 0 1.749536 1.385066 -1.025453 5 6 0 1.300811 -0.607132 -0.299386 6 1 0 1.932377 -1.060181 -1.079278 7 1 0 0.464089 -2.481600 0.351124 8 1 0 0.077711 2.501193 0.415345 9 6 0 -1.409932 -0.787214 -0.237363 10 1 0 -1.237852 -1.352354 -1.164905 11 1 0 -1.917225 -1.347065 0.562391 12 6 0 -1.482661 0.595516 -0.270394 13 1 0 -1.337063 1.122132 -1.225144 14 1 0 -2.087984 1.133641 0.473706 15 1 0 0.190505 -1.063288 1.508998 16 1 0 -0.010467 1.013322 1.512613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3655755 3.8722440 2.4611867 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 142.2029963989 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999180 0.002399 -0.003023 -0.040295 Ang= 4.64 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) = 0.111911585552 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0052 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 0.000931285 0.002661918 -0.000202161 2 6 0.003163039 0.000013362 0.001107862 3 6 -0.005604308 0.006424694 0.002209457 4 1 0.000239709 0.001376373 -0.000184384 5 6 0.002942029 -0.011162092 -0.000908721 6 1 -0.000533071 0.001365315 0.000956273 7 1 0.000203310 -0.000103573 0.000087318 8 1 0.000263027 0.000000045 -0.000159318 9 6 -0.002164190 0.001044545 -0.001770819 10 1 -0.000195820 -0.000333012 -0.000480162 11 1 0.000071657 -0.000297662 -0.000233517 12 6 0.000432037 -0.000325290 -0.000854093 13 1 0.000594776 -0.000138362 0.000657137 14 1 -0.000399877 -0.000095228 0.000484625 15 1 0.000670053 -0.000121759 0.000052612 16 1 -0.000613656 -0.000309273 -0.000762108 ------------------------------------------------------------------- Cartesian Forces: Max 0.011162092 RMS 0.002278789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009911523 RMS 0.001254639 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11296 0.00151 0.00763 0.00853 0.01202 Eigenvalues --- 0.01475 0.01679 0.02410 0.02580 0.02748 Eigenvalues --- 0.03181 0.03304 0.03534 0.03634 0.03963 Eigenvalues --- 0.04253 0.04492 0.04547 0.04830 0.05004 Eigenvalues --- 0.05904 0.06745 0.07776 0.08108 0.08248 Eigenvalues --- 0.10499 0.14340 0.14428 0.31192 0.31212 Eigenvalues --- 0.31516 0.31796 0.33969 0.34521 0.38011 Eigenvalues --- 0.38842 0.39072 0.40265 0.44443 0.47166 Eigenvalues --- 0.55721 0.91995 Eigenvectors required to have negative eigenvalues: R7 R3 D20 R10 D6 1 -0.61454 -0.57499 -0.18935 -0.17121 0.16925 D21 D42 D40 D5 R5 1 -0.13866 0.13070 -0.12378 0.12068 0.10839 RFO step: Lambda0=1.227322633D-04 Lambda=-9.35135530D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04382803 RMS(Int)= 0.00109419 Iteration 2 RMS(Cart)= 0.00121376 RMS(Int)= 0.00023743 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00023743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61921 -0.00182 0.00000 -0.01714 -0.01721 2.60200 R2 2.07673 0.00011 0.00000 -0.00016 -0.00016 2.07657 R3 3.95011 -0.00026 0.00000 0.08118 0.08096 4.03107 R4 2.08060 0.00018 0.00000 -0.00103 -0.00103 2.07957 R5 2.61324 -0.00154 0.00000 0.00001 0.00028 2.61351 R6 2.07674 -0.00013 0.00000 -0.00001 -0.00001 2.07673 R7 4.03242 -0.00330 0.00000 -0.02374 -0.02364 4.00879 R8 2.08013 -0.00036 0.00000 -0.00056 -0.00056 2.07957 R9 2.08000 -0.00010 0.00000 0.00209 0.00209 2.08209 R10 2.65512 -0.00991 0.00000 -0.02148 -0.02131 2.63381 R11 2.08073 -0.00001 0.00000 0.00222 0.00222 2.08294 R12 2.07812 -0.00022 0.00000 0.00004 0.00004 2.07816 R13 2.07903 -0.00027 0.00000 -0.00133 -0.00133 2.07770 R14 2.61734 -0.00051 0.00000 -0.00394 -0.00412 2.61321 R15 2.07876 0.00034 0.00000 -0.00222 -0.00222 2.07654 R16 2.07842 0.00051 0.00000 0.00008 0.00008 2.07851 A1 2.09315 0.00016 0.00000 0.00319 0.00316 2.09631 A2 1.73043 0.00074 0.00000 -0.00833 -0.00867 1.72176 A3 2.11666 -0.00063 0.00000 0.00282 0.00265 2.11931 A4 1.78119 -0.00069 0.00000 -0.02131 -0.02111 1.76008 A5 1.99935 0.00014 0.00000 0.00232 0.00232 2.00167 A6 1.55764 0.00071 0.00000 0.00965 0.00970 1.56734 A7 2.09331 0.00013 0.00000 -0.00081 -0.00070 2.09261 A8 1.72710 0.00118 0.00000 0.02297 0.02281 1.74991 A9 2.11920 -0.00037 0.00000 0.00459 0.00471 2.12392 A10 1.77871 -0.00080 0.00000 -0.01556 -0.01559 1.76312 A11 2.00042 0.00024 0.00000 0.00147 0.00116 2.00158 A12 1.55427 -0.00046 0.00000 -0.02231 -0.02223 1.53204 A13 2.08237 0.00105 0.00000 0.04862 0.04882 2.13118 A14 2.10773 0.00058 0.00000 0.00925 0.00887 2.11660 A15 2.08147 -0.00163 0.00000 -0.05564 -0.05559 2.02589 A16 2.11281 0.00019 0.00000 0.00400 0.00401 2.11682 A17 2.10752 -0.00191 0.00000 -0.05953 -0.05960 2.04792 A18 2.05193 0.00170 0.00000 0.05674 0.05678 2.10872 A19 1.57818 0.00012 0.00000 0.02214 0.02214 1.60032 A20 1.58530 0.00004 0.00000 -0.00117 -0.00092 1.58438 A21 1.91670 -0.00044 0.00000 -0.02759 -0.02822 1.88848 A22 2.00840 0.00015 0.00000 0.01354 0.01347 2.02187 A23 2.09573 -0.00018 0.00000 -0.00861 -0.00843 2.08730 A24 2.09572 0.00018 0.00000 -0.00023 -0.00034 2.09538 A25 1.92051 -0.00174 0.00000 0.02609 0.02520 1.94571 A26 1.60217 0.00095 0.00000 -0.03150 -0.03110 1.57106 A27 1.57798 0.00085 0.00000 -0.02540 -0.02518 1.55281 A28 2.08481 -0.00001 0.00000 0.01666 0.01670 2.10152 A29 2.09581 0.00011 0.00000 0.00099 0.00132 2.09712 A30 2.01065 -0.00008 0.00000 -0.00563 -0.00636 2.00429 D1 0.00852 -0.00041 0.00000 0.05312 0.05340 0.06192 D2 -2.96868 -0.00025 0.00000 0.04274 0.04265 -2.92603 D3 1.92280 -0.00069 0.00000 0.02287 0.02324 1.94604 D4 -1.05439 -0.00053 0.00000 0.01250 0.01248 -1.04191 D5 -2.70729 0.00047 0.00000 0.02975 0.02991 -2.67738 D6 0.59870 0.00063 0.00000 0.01938 0.01915 0.61786 D7 0.96304 -0.00052 0.00000 -0.05759 -0.05797 0.90506 D8 -1.17234 -0.00048 0.00000 -0.06865 -0.06864 -1.24098 D9 3.09970 -0.00045 0.00000 -0.06133 -0.06186 3.03784 D10 3.11754 -0.00032 0.00000 -0.06429 -0.06435 3.05320 D11 0.98217 -0.00027 0.00000 -0.07535 -0.07501 0.90716 D12 -1.02898 -0.00024 0.00000 -0.06804 -0.06823 -1.09721 D13 -1.15903 -0.00007 0.00000 -0.06150 -0.06165 -1.22067 D14 2.98879 -0.00002 0.00000 -0.07257 -0.07232 2.91647 D15 0.97764 0.00001 0.00000 -0.06525 -0.06553 0.91211 D16 2.95216 0.00021 0.00000 -0.00321 -0.00334 2.94882 D17 -0.02737 0.00023 0.00000 -0.01731 -0.01715 -0.04451 D18 1.04305 0.00034 0.00000 0.00065 0.00061 1.04366 D19 -1.93648 0.00036 0.00000 -0.01345 -0.01319 -1.94967 D20 -0.60448 0.00023 0.00000 0.01190 0.01180 -0.59268 D21 2.69918 0.00025 0.00000 -0.00220 -0.00201 2.69717 D22 1.27262 0.00023 0.00000 -0.04342 -0.04350 1.22912 D23 -3.00198 0.00038 0.00000 -0.02947 -0.02951 -3.03149 D24 -0.86314 0.00049 0.00000 -0.03705 -0.03689 -0.90003 D25 -0.88004 -0.00006 0.00000 -0.04563 -0.04559 -0.92563 D26 1.12854 0.00009 0.00000 -0.03168 -0.03160 1.09694 D27 -3.01580 0.00019 0.00000 -0.03927 -0.03898 -3.05478 D28 -2.88679 -0.00014 0.00000 -0.04087 -0.04110 -2.92789 D29 -0.87820 0.00001 0.00000 -0.02692 -0.02711 -0.90531 D30 1.26064 0.00012 0.00000 -0.03451 -0.03449 1.22615 D31 -0.02149 0.00040 0.00000 0.04220 0.04190 0.02041 D32 2.96303 0.00006 0.00000 0.04556 0.04558 3.00861 D33 -2.99876 0.00031 0.00000 0.02214 0.02241 -2.97635 D34 -0.01424 -0.00003 0.00000 0.02550 0.02609 0.01185 D35 -0.05894 0.00008 0.00000 0.05807 0.05777 -0.00117 D36 1.75862 0.00010 0.00000 0.04461 0.04441 1.80303 D37 -1.85164 0.00013 0.00000 0.07196 0.07190 -1.77974 D38 -1.84928 0.00033 0.00000 0.05309 0.05296 -1.79632 D39 -0.03172 0.00035 0.00000 0.03963 0.03960 0.00788 D40 2.64121 0.00037 0.00000 0.06698 0.06709 2.70830 D41 1.74038 -0.00007 0.00000 0.03776 0.03756 1.77793 D42 -2.72525 -0.00005 0.00000 0.02430 0.02419 -2.70106 D43 -0.05233 -0.00003 0.00000 0.05165 0.05169 -0.00064 Item Value Threshold Converged? Maximum Force 0.009912 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.166285 0.001800 NO RMS Displacement 0.043882 0.001200 NO Predicted change in Energy=-4.564047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111513 1.246689 -0.224881 2 6 0 -3.062191 3.908844 -0.224240 3 6 0 -1.791359 2.118082 -1.241777 4 1 0 -1.040121 1.871845 -2.009216 5 6 0 -2.268577 3.427568 -1.249556 6 1 0 -1.910227 4.154805 -1.996322 7 1 0 -3.275939 4.984636 -0.155779 8 1 0 -1.572326 0.294445 -0.124695 9 6 0 -1.749984 3.650569 1.422445 10 1 0 -1.094553 4.459748 1.068878 11 1 0 -2.544592 3.948297 2.121586 12 6 0 -1.292038 2.345810 1.409352 13 1 0 -0.277407 2.115996 1.055517 14 1 0 -1.720503 1.602900 2.098030 15 1 0 -3.781068 3.263072 0.302265 16 1 0 -3.099008 1.268981 0.260270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826811 0.000000 3 C 1.376918 2.420170 0.000000 4 H 2.173144 3.379981 1.101796 0.000000 5 C 2.414718 1.383012 1.393754 2.122843 0.000000 6 H 3.411108 2.127860 2.175249 2.443186 1.102247 7 H 3.915727 1.098956 3.405951 4.257180 2.153042 8 H 1.098876 3.910689 2.149767 2.514528 3.400961 9 C 2.936498 2.121359 3.073809 3.929893 2.730981 10 H 3.609954 2.418108 3.362746 4.021799 2.796224 11 H 3.604462 2.402574 3.902468 4.861955 3.422271 12 C 2.133148 2.871435 2.707335 3.460449 3.032098 13 H 2.399804 3.550648 2.751293 3.167638 3.316374 14 H 2.382370 3.537010 3.380050 4.171896 3.851770 15 H 2.670412 1.100461 2.766589 3.845939 2.173209 16 H 1.100461 2.684211 2.164963 3.122984 2.762008 6 7 8 9 10 6 H 0.000000 7 H 2.437496 0.000000 8 H 4.303434 4.990106 0.000000 9 C 3.459465 2.568864 3.699834 0.000000 10 H 3.186498 2.556118 4.359201 1.099714 0.000000 11 H 4.171598 2.606771 4.397921 1.099474 1.863435 12 C 3.905539 3.653614 2.576812 1.382852 2.150269 13 H 4.017034 4.322907 2.527403 2.158247 2.482151 14 H 4.828243 4.351456 2.583508 2.156439 3.100411 15 H 3.094953 1.851687 3.724726 2.351650 3.039258 16 H 3.851414 3.743060 1.851668 2.973630 3.853918 11 12 13 14 15 11 H 0.000000 12 C 2.155025 0.000000 13 H 3.103861 1.098858 0.000000 14 H 2.486074 1.099898 1.852735 0.000000 15 H 2.303981 2.874418 3.762819 3.197947 0.000000 16 H 3.309170 2.396892 3.051439 2.321451 2.107931 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 0.589675 1.357332 0.505358 2 6 0 0.181680 -1.439864 0.515049 3 6 0 1.340783 0.524726 -0.293708 4 1 0 2.017055 0.913237 -1.071956 5 6 0 1.149396 -0.855774 -0.281874 6 1 0 1.663734 -1.503485 -1.010486 7 1 0 -0.075418 -2.499360 0.376947 8 1 0 0.607840 2.443613 0.340458 9 6 0 -1.557788 -0.497394 -0.250566 10 1 0 -1.486198 -1.058376 -1.193722 11 1 0 -2.172115 -0.958640 0.536007 12 6 0 -1.344246 0.868871 -0.250737 13 1 0 -1.111575 1.395332 -1.186789 14 1 0 -1.788377 1.497639 0.534867 15 1 0 -0.081147 -1.027960 1.501088 16 1 0 0.269203 1.050620 1.512453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3910818 3.8350923 2.4461872 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 142.1504815241 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994423 0.006180 -0.001440 0.105270 Ang= 12.11 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) = 0.112351072529 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 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 0.001333303 -0.003330022 0.000591865 2 6 -0.000207866 0.000144385 0.000599518 3 6 0.001041558 0.002324842 -0.006878171 4 1 0.001741183 -0.004023094 0.002347087 5 6 -0.008092783 0.009377133 0.003621793 6 1 0.003265558 -0.003124882 -0.001128341 7 1 -0.000404066 0.000017043 -0.000295004 8 1 -0.000345457 -0.000491681 -0.000516241 9 6 0.002372500 -0.004236937 -0.001744396 10 1 -0.000981315 0.000484363 -0.000017996 11 1 -0.000137340 0.000459775 -0.000297170 12 6 0.000016443 0.000803668 0.003279997 13 1 0.000441918 0.000649726 -0.000532223 14 1 -0.000482031 0.000174691 0.000490697 15 1 -0.000221496 -0.000377488 -0.000512139 16 1 0.000659890 0.001148478 0.000990724 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377133 RMS 0.002603784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005638169 RMS 0.001392553 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11278 -0.00717 0.00719 0.00903 0.01232 Eigenvalues --- 0.01655 0.01752 0.02572 0.02725 0.02747 Eigenvalues --- 0.03210 0.03292 0.03617 0.03905 0.04229 Eigenvalues --- 0.04489 0.04537 0.04733 0.05034 0.05794 Eigenvalues --- 0.06725 0.07280 0.07919 0.08138 0.08606 Eigenvalues --- 0.10528 0.14332 0.14411 0.31191 0.31225 Eigenvalues --- 0.31515 0.31797 0.33979 0.34525 0.38077 Eigenvalues --- 0.38844 0.39109 0.40289 0.44622 0.47207 Eigenvalues --- 0.56454 0.92195 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 R10 1 0.60651 0.58561 0.18503 -0.16752 0.16678 D21 D40 D42 D5 R5 1 0.13729 0.13599 -0.12218 -0.11562 -0.10854 RFO step: Lambda0=4.250615592D-05 Lambda=-7.69373887D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07509716 RMS(Int)= 0.00336205 Iteration 2 RMS(Cart)= 0.00397827 RMS(Int)= 0.00140282 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00140282 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60200 0.00267 0.00000 0.02334 0.02375 2.62574 R2 2.07657 0.00021 0.00000 0.00004 0.00004 2.07662 R3 4.03107 0.00076 0.00000 0.00268 0.00196 4.03302 R4 2.07957 -0.00013 0.00000 -0.00189 -0.00189 2.07768 R5 2.61351 -0.00071 0.00000 -0.00200 -0.00279 2.61072 R6 2.07673 0.00008 0.00000 0.00080 0.00080 2.07752 R7 4.00879 0.00109 0.00000 -0.09501 -0.09392 3.91487 R8 2.07957 0.00012 0.00000 0.00177 0.00177 2.08134 R9 2.08209 0.00045 0.00000 0.00287 0.00287 2.08496 R10 2.63381 0.00564 0.00000 0.03227 0.03187 2.66569 R11 2.08294 -0.00024 0.00000 -0.00065 -0.00065 2.08229 R12 2.07816 -0.00022 0.00000 -0.00083 -0.00083 2.07732 R13 2.07770 0.00003 0.00000 0.00300 0.00300 2.08070 R14 2.61321 -0.00159 0.00000 0.00638 0.00664 2.61985 R15 2.07654 0.00044 0.00000 -0.00075 -0.00075 2.07579 R16 2.07851 0.00038 0.00000 0.00091 0.00091 2.07941 A1 2.09631 -0.00003 0.00000 -0.01126 -0.01252 2.08379 A2 1.72176 0.00017 0.00000 0.03160 0.02971 1.75147 A3 2.11931 -0.00001 0.00000 0.00222 0.00388 2.12318 A4 1.76008 0.00045 0.00000 0.00294 0.00604 1.76613 A5 2.00167 0.00019 0.00000 0.00925 0.00916 2.01083 A6 1.56734 -0.00103 0.00000 -0.03643 -0.03794 1.52940 A7 2.09261 0.00003 0.00000 -0.00076 -0.00076 2.09185 A8 1.74991 -0.00119 0.00000 -0.02171 -0.02414 1.72577 A9 2.12392 -0.00015 0.00000 -0.00736 -0.00674 2.11717 A10 1.76312 0.00093 0.00000 0.01596 0.01759 1.78071 A11 2.00158 0.00004 0.00000 -0.00102 -0.00164 1.99994 A12 1.53204 0.00055 0.00000 0.03165 0.03178 1.56381 A13 2.13118 -0.00499 0.00000 -0.10711 -0.10746 2.02372 A14 2.11660 -0.00028 0.00000 -0.00532 -0.00407 2.11253 A15 2.02589 0.00515 0.00000 0.10779 0.10610 2.13199 A16 2.11682 -0.00016 0.00000 -0.00175 -0.00184 2.11498 A17 2.04792 0.00475 0.00000 0.11250 0.11205 2.15997 A18 2.10872 -0.00467 0.00000 -0.11417 -0.11408 1.99463 A19 1.60032 -0.00184 0.00000 0.02025 0.02144 1.62175 A20 1.58438 -0.00135 0.00000 -0.04039 -0.03903 1.54535 A21 1.88848 0.00318 0.00000 0.04290 0.03911 1.92759 A22 2.02187 -0.00033 0.00000 -0.00766 -0.00768 2.01419 A23 2.08730 0.00060 0.00000 0.00509 0.00477 2.09206 A24 2.09538 -0.00037 0.00000 -0.00825 -0.00796 2.08743 A25 1.94571 -0.00144 0.00000 -0.02952 -0.03422 1.91149 A26 1.57106 0.00076 0.00000 -0.00408 -0.00247 1.56859 A27 1.55281 0.00073 0.00000 0.03121 0.03338 1.58619 A28 2.10152 -0.00029 0.00000 0.01032 0.01174 2.11325 A29 2.09712 -0.00008 0.00000 -0.01685 -0.01758 2.07954 A30 2.00429 0.00043 0.00000 0.00927 0.00902 2.01332 D1 0.06192 -0.00076 0.00000 -0.02049 -0.01861 0.04331 D2 -2.92603 -0.00026 0.00000 0.00742 0.00878 -2.91725 D3 1.94604 -0.00012 0.00000 -0.00004 0.00368 1.94971 D4 -1.04191 0.00038 0.00000 0.02787 0.03106 -1.01085 D5 -2.67738 -0.00124 0.00000 -0.02312 -0.02208 -2.69946 D6 0.61786 -0.00073 0.00000 0.00479 0.00530 0.62316 D7 0.90506 -0.00020 0.00000 -0.14757 -0.14527 0.75979 D8 -1.24098 0.00013 0.00000 -0.14951 -0.14874 -1.38972 D9 3.03784 -0.00029 0.00000 -0.15860 -0.15771 2.88013 D10 3.05320 -0.00004 0.00000 -0.14829 -0.14656 2.90664 D11 0.90716 0.00029 0.00000 -0.15023 -0.15002 0.75713 D12 -1.09721 -0.00013 0.00000 -0.15932 -0.15900 -1.25620 D13 -1.22067 -0.00002 0.00000 -0.14623 -0.14457 -1.36524 D14 2.91647 0.00031 0.00000 -0.14817 -0.14803 2.76844 D15 0.91211 -0.00010 0.00000 -0.15727 -0.15701 0.75510 D16 2.94882 -0.00045 0.00000 0.01153 0.00929 2.95811 D17 -0.04451 0.00051 0.00000 0.04700 0.04770 0.00319 D18 1.04366 -0.00080 0.00000 0.00696 0.00433 1.04800 D19 -1.94967 0.00015 0.00000 0.04243 0.04274 -1.90693 D20 -0.59268 -0.00067 0.00000 -0.01557 -0.01696 -0.60964 D21 2.69717 0.00028 0.00000 0.01991 0.02144 2.71861 D22 1.22912 0.00022 0.00000 -0.11502 -0.11492 1.11420 D23 -3.03149 -0.00022 0.00000 -0.12369 -0.12396 3.12773 D24 -0.90003 -0.00044 0.00000 -0.13904 -0.14031 -1.04033 D25 -0.92563 0.00028 0.00000 -0.11206 -0.11145 -1.03707 D26 1.09694 -0.00016 0.00000 -0.12072 -0.12049 0.97645 D27 -3.05478 -0.00038 0.00000 -0.13608 -0.13684 3.09157 D28 -2.92789 0.00009 0.00000 -0.11799 -0.11780 -3.04568 D29 -0.90531 -0.00035 0.00000 -0.12665 -0.12684 -1.03215 D30 1.22615 -0.00057 0.00000 -0.14201 -0.14319 1.08296 D31 0.02041 -0.00109 0.00000 0.01005 0.00905 0.02947 D32 3.00861 -0.00127 0.00000 -0.00715 -0.00764 3.00097 D33 -2.97635 0.00021 0.00000 0.05383 0.05663 -2.91972 D34 0.01185 0.00003 0.00000 0.03663 0.03993 0.05178 D35 -0.00117 -0.00009 0.00000 0.16488 0.16570 0.16453 D36 1.80303 -0.00028 0.00000 0.14470 0.14486 1.94789 D37 -1.77974 0.00000 0.00000 0.15407 0.15533 -1.62440 D38 -1.79632 -0.00017 0.00000 0.10917 0.10967 -1.68665 D39 0.00788 -0.00036 0.00000 0.08899 0.08883 0.09670 D40 2.70830 -0.00009 0.00000 0.09835 0.09930 2.80759 D41 1.77793 0.00017 0.00000 0.13925 0.13893 1.91686 D42 -2.70106 -0.00002 0.00000 0.11907 0.11809 -2.58297 D43 -0.00064 0.00025 0.00000 0.12843 0.12856 0.12792 Item Value Threshold Converged? Maximum Force 0.005638 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.266445 0.001800 NO RMS Displacement 0.074944 0.001200 NO Predicted change in Energy=-4.249512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072654 1.256524 -0.252435 2 6 0 -3.092032 3.908810 -0.172849 3 6 0 -1.793597 2.166023 -1.265156 4 1 0 -1.012806 1.863907 -1.983759 5 6 0 -2.315543 3.476066 -1.230410 6 1 0 -1.914812 4.144350 -2.009511 7 1 0 -3.343231 4.974947 -0.078624 8 1 0 -1.492766 0.325241 -0.189042 9 6 0 -1.719726 3.651739 1.357662 10 1 0 -1.031663 4.401809 0.942493 11 1 0 -2.473238 4.039721 2.060533 12 6 0 -1.327254 2.324534 1.438269 13 1 0 -0.304919 2.018678 1.177694 14 1 0 -1.861500 1.648237 2.122400 15 1 0 -3.785288 3.227157 0.344662 16 1 0 -3.050375 1.234543 0.249948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842549 0.000000 3 C 1.389483 2.432360 0.000000 4 H 2.118884 3.432813 1.103312 0.000000 5 C 2.437579 1.381535 1.410620 2.205383 0.000000 6 H 3.384045 2.194232 2.117200 2.452488 1.101902 7 H 3.933351 1.099376 3.420421 4.328856 2.151604 8 H 1.098898 3.924268 2.153369 2.412232 3.418934 9 C 2.907581 2.071660 3.015292 3.855019 2.661574 10 H 3.521978 2.394192 3.233110 3.873532 2.688281 11 H 3.640943 2.321215 3.877224 4.819058 3.342585 12 C 2.134185 2.867067 2.747928 3.467179 3.069949 13 H 2.398131 3.628300 2.864505 3.243430 3.459126 14 H 2.416167 3.448560 3.427572 4.198492 3.845575 15 H 2.678252 1.101395 2.772067 3.868676 2.168630 16 H 1.099460 2.707803 2.177771 3.088241 2.784935 6 7 8 9 10 6 H 0.000000 7 H 2.541378 0.000000 8 H 4.251802 5.005615 0.000000 9 C 3.408604 2.539599 3.675513 0.000000 10 H 3.092016 2.591238 4.255749 1.099273 0.000000 11 H 4.109507 2.491491 4.451884 1.101062 1.859908 12 C 3.942606 3.659210 2.583159 1.386365 2.155978 13 H 4.155539 4.421448 2.479249 2.168169 2.502557 14 H 4.827640 4.255236 2.688688 2.149173 3.108532 15 H 3.143574 1.851852 3.736524 2.339441 3.052811 16 H 3.855079 3.766211 1.856257 2.973297 3.819213 11 12 13 14 15 11 H 0.000000 12 C 2.154613 0.000000 13 H 3.092834 1.098460 0.000000 14 H 2.469260 1.100378 1.858128 0.000000 15 H 2.307801 2.837717 3.777212 3.058480 0.000000 16 H 3.388263 2.359943 3.002184 2.256245 2.125930 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 0.492266 1.406631 0.483149 2 6 0 0.248010 -1.424961 0.533240 3 6 0 1.311360 0.599203 -0.296472 4 1 0 1.913301 1.118007 -1.061852 5 6 0 1.198439 -0.806301 -0.255799 6 1 0 1.799682 -1.331406 -1.015377 7 1 0 0.060990 -2.502515 0.421304 8 1 0 0.449557 2.486039 0.281578 9 6 0 -1.454630 -0.601233 -0.311901 10 1 0 -1.270056 -1.077573 -1.285263 11 1 0 -2.057317 -1.191156 0.395980 12 6 0 -1.428998 0.780659 -0.203619 13 1 0 -1.316173 1.417068 -1.091802 14 1 0 -1.912868 1.259604 0.660853 15 1 0 -0.044428 -1.008090 1.509852 16 1 0 0.178628 1.106040 1.493143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3563636 3.8859857 2.4547117 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 142.1984416128 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999339 -0.003263 0.004068 -0.035972 Ang= -4.17 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) = 0.113688903356 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0053 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 0.001684798 0.007822667 0.000527829 2 6 0.001976201 0.000712703 0.000096487 3 6 -0.007661712 0.002763886 0.011664433 4 1 -0.002242019 0.007280324 -0.002561282 5 6 0.013575160 -0.023545246 -0.009708485 6 1 -0.003859070 0.005657980 0.003587528 7 1 -0.000163421 0.000193718 -0.000511660 8 1 -0.001053551 -0.000490543 0.000042862 9 6 -0.001024295 0.000733496 -0.000080486 10 1 0.001357441 0.000452590 0.001400913 11 1 0.000768005 0.000274959 0.001505187 12 6 -0.002898355 -0.002108418 -0.003803519 13 1 -0.000083954 0.000981838 -0.000847626 14 1 0.001329348 -0.000096338 0.001028075 15 1 -0.001014591 -0.000512507 -0.001497816 16 1 -0.000689985 -0.000121108 -0.000842441 ------------------------------------------------------------------- Cartesian Forces: Max 0.023545246 RMS 0.005154291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017943135 RMS 0.002768255 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11239 -0.00117 0.00822 0.00915 0.01315 Eigenvalues --- 0.01558 0.01700 0.02551 0.02689 0.02813 Eigenvalues --- 0.03236 0.03294 0.03609 0.03969 0.04220 Eigenvalues --- 0.04485 0.04534 0.04680 0.04961 0.05842 Eigenvalues --- 0.06747 0.07677 0.07865 0.08082 0.09576 Eigenvalues --- 0.10744 0.14290 0.14487 0.31191 0.31224 Eigenvalues --- 0.31517 0.31798 0.33980 0.34525 0.38204 Eigenvalues --- 0.38844 0.39212 0.40288 0.45150 0.47201 Eigenvalues --- 0.59297 0.92535 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 R10 1 -0.61464 -0.58736 -0.18094 0.16516 -0.15903 D42 D40 D21 D5 R1 1 0.12849 -0.12703 -0.12552 0.11390 0.10935 RFO step: Lambda0=1.734282967D-04 Lambda=-4.23431502D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.07822400 RMS(Int)= 0.00356900 Iteration 2 RMS(Cart)= 0.00415869 RMS(Int)= 0.00111175 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00111174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 -0.00505 0.00000 -0.00733 -0.00737 2.61837 R2 2.07662 -0.00014 0.00000 0.00227 0.00227 2.07889 R3 4.03302 -0.00294 0.00000 -0.11868 -0.11787 3.91515 R4 2.07768 0.00023 0.00000 0.00264 0.00264 2.08032 R5 2.61072 0.00023 0.00000 0.00869 0.00938 2.62010 R6 2.07752 0.00018 0.00000 -0.00148 -0.00148 2.07604 R7 3.91487 0.00056 0.00000 0.12592 0.12455 4.03942 R8 2.08134 0.00025 0.00000 0.00053 0.00053 2.08186 R9 2.08496 -0.00191 0.00000 -0.00368 -0.00368 2.08127 R10 2.66569 -0.01794 0.00000 -0.00580 -0.00516 2.66052 R11 2.08229 -0.00051 0.00000 -0.00156 -0.00156 2.08073 R12 2.07732 0.00063 0.00000 0.00073 0.00073 2.07806 R13 2.08070 0.00053 0.00000 0.00165 0.00165 2.08235 R14 2.61985 -0.00139 0.00000 -0.00245 -0.00284 2.61701 R15 2.07579 -0.00015 0.00000 0.00321 0.00321 2.07900 R16 2.07941 0.00005 0.00000 0.00100 0.00100 2.08041 A1 2.08379 0.00018 0.00000 -0.00714 -0.00688 2.07691 A2 1.75147 0.00103 0.00000 0.02487 0.02279 1.77425 A3 2.12318 -0.00047 0.00000 0.00637 0.00590 2.12908 A4 1.76613 -0.00087 0.00000 0.01810 0.01856 1.78468 A5 2.01083 -0.00019 0.00000 -0.01245 -0.01263 1.99820 A6 1.52940 0.00098 0.00000 -0.00938 -0.00838 1.52102 A7 2.09185 -0.00007 0.00000 0.01396 0.01470 2.10655 A8 1.72577 0.00151 0.00000 -0.06895 -0.07069 1.65508 A9 2.11717 -0.00096 0.00000 -0.02005 -0.01959 2.09758 A10 1.78071 -0.00085 0.00000 0.03542 0.03750 1.81821 A11 1.99994 0.00030 0.00000 0.00759 0.00661 2.00656 A12 1.56381 0.00103 0.00000 0.03277 0.03110 1.59492 A13 2.02372 0.00712 0.00000 0.09491 0.09510 2.11883 A14 2.11253 0.00170 0.00000 0.01401 0.01296 2.12549 A15 2.13199 -0.00866 0.00000 -0.11089 -0.11014 2.02184 A16 2.11498 -0.00054 0.00000 -0.02634 -0.02685 2.08814 A17 2.15997 -0.00763 0.00000 -0.08702 -0.08646 2.07351 A18 1.99463 0.00821 0.00000 0.10774 0.10695 2.10158 A19 1.62175 0.00225 0.00000 0.02563 0.02736 1.64911 A20 1.54535 0.00286 0.00000 -0.00034 0.00224 1.54759 A21 1.92759 -0.00427 0.00000 -0.02766 -0.03246 1.89513 A22 2.01419 -0.00020 0.00000 -0.02134 -0.02169 1.99251 A23 2.09206 -0.00014 0.00000 0.00977 0.01057 2.10264 A24 2.08743 0.00009 0.00000 0.01141 0.01150 2.09893 A25 1.91149 0.00007 0.00000 0.00380 0.00060 1.91209 A26 1.56859 0.00008 0.00000 -0.01793 -0.01629 1.55230 A27 1.58619 0.00037 0.00000 0.05243 0.05314 1.63932 A28 2.11325 -0.00075 0.00000 -0.02034 -0.02075 2.09251 A29 2.07954 0.00043 0.00000 -0.00473 -0.00467 2.07487 A30 2.01332 0.00012 0.00000 0.01075 0.01058 2.02390 D1 0.04331 -0.00099 0.00000 -0.07382 -0.07419 -0.03088 D2 -2.91725 -0.00103 0.00000 -0.05054 -0.04981 -2.96706 D3 1.94971 -0.00129 0.00000 -0.03824 -0.03923 1.91048 D4 -1.01085 -0.00133 0.00000 -0.01496 -0.01485 -1.02570 D5 -2.69946 0.00042 0.00000 -0.03239 -0.03344 -2.73290 D6 0.62316 0.00038 0.00000 -0.00912 -0.00906 0.61410 D7 0.75979 -0.00043 0.00000 -0.10127 -0.10219 0.65760 D8 -1.38972 0.00034 0.00000 -0.07250 -0.07313 -1.46285 D9 2.88013 0.00021 0.00000 -0.08322 -0.08351 2.79662 D10 2.90664 -0.00016 0.00000 -0.09387 -0.09427 2.81237 D11 0.75713 0.00060 0.00000 -0.06510 -0.06521 0.69192 D12 -1.25620 0.00047 0.00000 -0.07582 -0.07559 -1.33179 D13 -1.36524 -0.00020 0.00000 -0.10759 -0.10807 -1.47331 D14 2.76844 0.00056 0.00000 -0.07881 -0.07901 2.68943 D15 0.75510 0.00044 0.00000 -0.08954 -0.08939 0.66571 D16 2.95811 0.00142 0.00000 0.02900 0.02876 2.98687 D17 0.00319 0.00027 0.00000 0.05603 0.05447 0.05765 D18 1.04800 0.00147 0.00000 0.02676 0.02544 1.07344 D19 -1.90693 0.00033 0.00000 0.05379 0.05115 -1.85578 D20 -0.60964 -0.00049 0.00000 0.03503 0.03507 -0.57458 D21 2.71861 -0.00163 0.00000 0.06206 0.06078 2.77939 D22 1.11420 0.00032 0.00000 -0.12387 -0.12395 0.99025 D23 3.12773 0.00024 0.00000 -0.14536 -0.14547 2.98226 D24 -1.04033 0.00071 0.00000 -0.13854 -0.13827 -1.17861 D25 -1.03707 0.00014 0.00000 -0.12579 -0.12552 -1.16260 D26 0.97645 0.00006 0.00000 -0.14727 -0.14704 0.82941 D27 3.09157 0.00052 0.00000 -0.14046 -0.13984 2.95173 D28 -3.04568 -0.00034 0.00000 -0.14444 -0.14507 3.09244 D29 -1.03215 -0.00042 0.00000 -0.16593 -0.16658 -1.19874 D30 1.08296 0.00005 0.00000 -0.15911 -0.15939 0.92358 D31 0.02947 0.00052 0.00000 -0.02088 -0.02077 0.00870 D32 3.00097 0.00005 0.00000 -0.06380 -0.06653 2.93444 D33 -2.91972 -0.00126 0.00000 -0.01868 -0.01850 -2.93822 D34 0.05178 -0.00173 0.00000 -0.06160 -0.06425 -0.01247 D35 0.16453 -0.00039 0.00000 0.13586 0.13488 0.29941 D36 1.94789 -0.00060 0.00000 0.10575 0.10486 2.05276 D37 -1.62440 -0.00110 0.00000 0.07046 0.07036 -1.55404 D38 -1.68665 -0.00018 0.00000 0.11718 0.11729 -1.56936 D39 0.09670 -0.00040 0.00000 0.08706 0.08728 0.18398 D40 2.80759 -0.00089 0.00000 0.05178 0.05277 2.86037 D41 1.91686 0.00047 0.00000 0.12308 0.12196 2.03882 D42 -2.58297 0.00025 0.00000 0.09297 0.09195 -2.49103 D43 0.12792 -0.00025 0.00000 0.05768 0.05744 0.18536 Item Value Threshold Converged? Maximum Force 0.017943 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.263117 0.001800 NO RMS Displacement 0.079195 0.001200 NO Predicted change in Energy=-2.679698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052960 1.272885 -0.222484 2 6 0 -3.144204 3.876876 -0.195773 3 6 0 -1.777556 2.177636 -1.235112 4 1 0 -0.981410 1.988914 -1.972360 5 6 0 -2.319451 3.477059 -1.236114 6 1 0 -1.940219 4.238570 -1.935149 7 1 0 -3.459184 4.925061 -0.100888 8 1 0 -1.480730 0.334497 -0.175552 9 6 0 -1.653198 3.639289 1.317391 10 1 0 -0.934294 4.318923 0.837258 11 1 0 -2.334002 4.132776 2.029594 12 6 0 -1.366306 2.290624 1.446379 13 1 0 -0.352721 1.922418 1.228623 14 1 0 -1.957392 1.686339 2.151682 15 1 0 -3.802765 3.146634 0.300948 16 1 0 -3.035012 1.233783 0.273433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823525 0.000000 3 C 1.385581 2.415650 0.000000 4 H 2.173242 3.376143 1.101363 0.000000 5 C 2.440665 1.386499 1.407889 2.132367 0.000000 6 H 3.426546 2.146120 2.182650 2.445742 1.101075 7 H 3.915436 1.098593 3.415067 4.273492 2.164357 8 H 1.100101 3.913567 2.146610 2.492977 3.421102 9 C 2.851472 2.137571 2.944005 3.741323 2.643974 10 H 3.413622 2.479165 3.096920 3.650358 2.631780 11 H 3.651002 2.382051 3.845843 4.737224 3.330919 12 C 2.071809 2.893749 2.715195 3.453542 3.084134 13 H 2.327750 3.693398 2.857496 3.262816 3.515660 14 H 2.411792 3.423086 3.426964 4.248743 3.849016 15 H 2.616626 1.101675 2.720277 3.803720 2.161472 16 H 1.100858 2.686637 2.178936 3.135457 2.796971 6 7 8 9 10 6 H 0.000000 7 H 2.478515 0.000000 8 H 4.306866 4.999313 0.000000 9 C 3.319719 2.631788 3.630464 0.000000 10 H 2.950353 2.760904 4.147291 1.099660 0.000000 11 H 3.985655 2.536277 4.474110 1.101933 1.848107 12 C 3.944439 3.703300 2.543655 1.384862 2.161402 13 H 4.230150 4.520352 2.401166 2.155636 2.496924 14 H 4.818336 4.221228 2.733258 2.145364 3.115274 15 H 3.108300 1.855350 3.677909 2.428272 3.144840 16 H 3.886535 3.734377 1.850972 2.964071 3.774785 11 12 13 14 15 11 H 0.000000 12 C 2.161041 0.000000 13 H 3.074526 1.100158 0.000000 14 H 2.478264 1.100907 1.866210 0.000000 15 H 2.473451 2.825084 3.776518 2.993840 0.000000 16 H 3.461167 2.297237 2.929384 2.212214 2.061358 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 -0.193443 1.454287 0.467237 2 6 0 0.876947 -1.156060 0.579708 3 6 0 0.890565 1.088067 -0.314201 4 1 0 1.246255 1.727070 -1.137706 5 6 0 1.436789 -0.208556 -0.263614 6 1 0 2.163395 -0.537285 -1.022790 7 1 0 1.191893 -2.207351 0.529660 8 1 0 -0.687790 2.418151 0.275380 9 6 0 -1.036435 -1.136875 -0.373084 10 1 0 -0.640061 -1.389703 -1.367176 11 1 0 -1.319572 -2.010946 0.235266 12 6 0 -1.630268 0.093404 -0.145889 13 1 0 -1.864752 0.753980 -0.993830 14 1 0 -2.249510 0.226771 0.754527 15 1 0 0.431742 -0.849190 1.539558 16 1 0 -0.336537 1.062903 1.486173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3817284 3.8935729 2.4969583 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 142.4302922356 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974471 -0.000478 -0.002190 -0.224501 Ang= -25.95 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) = 0.114345578821 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0053 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 0.001294553 0.001875432 -0.000691531 2 6 0.004646382 -0.002434835 0.000259849 3 6 -0.003264267 0.016150649 -0.004144715 4 1 -0.000144757 -0.004380996 0.000773724 5 6 0.001135765 -0.010807179 0.007864042 6 1 0.000187978 -0.003233117 -0.002020038 7 1 0.001704838 -0.000400246 0.000681354 8 1 -0.000316784 -0.000172625 0.000316217 9 6 -0.006611149 0.006067876 0.001883131 10 1 0.000348713 -0.001005914 -0.000218916 11 1 -0.001219357 -0.001424167 -0.001512487 12 6 0.001609701 -0.000750838 -0.003301093 13 1 0.000473531 -0.000046420 0.000719994 14 1 0.001960581 -0.000382034 0.001249803 15 1 0.000353382 0.001917604 0.001499854 16 1 -0.002159110 -0.000973189 -0.003359188 ------------------------------------------------------------------- Cartesian Forces: Max 0.016150649 RMS 0.003748207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013107404 RMS 0.002052434 Search for a saddle point. Step number 17 out of a maximum of 99 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 --- -0.11156 -0.00217 0.00863 0.00928 0.01542 Eigenvalues --- 0.01686 0.01712 0.02545 0.02724 0.02825 Eigenvalues --- 0.03294 0.03320 0.03614 0.04100 0.04347 Eigenvalues --- 0.04483 0.04543 0.04743 0.04892 0.05820 Eigenvalues --- 0.06761 0.07691 0.07999 0.08277 0.10021 Eigenvalues --- 0.10929 0.14271 0.14588 0.31196 0.31222 Eigenvalues --- 0.31523 0.31797 0.33986 0.34527 0.38211 Eigenvalues --- 0.38844 0.39219 0.40280 0.45162 0.47178 Eigenvalues --- 0.59396 0.92403 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D6 R10 1 -0.60326 -0.59938 -0.17795 0.16603 -0.15621 D42 D21 D40 R1 D5 1 0.13539 -0.12456 -0.12364 0.11420 0.10800 RFO step: Lambda0=1.783542181D-04 Lambda=-3.51476937D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08682342 RMS(Int)= 0.00396209 Iteration 2 RMS(Cart)= 0.00503525 RMS(Int)= 0.00133650 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00133650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61837 -0.00202 0.00000 -0.00567 -0.00535 2.61302 R2 2.07889 0.00000 0.00000 -0.00142 -0.00142 2.07747 R3 3.91515 0.00238 0.00000 0.06788 0.06795 3.98310 R4 2.08032 0.00045 0.00000 -0.00056 -0.00056 2.07976 R5 2.62010 -0.00134 0.00000 -0.00591 -0.00545 2.61466 R6 2.07604 -0.00081 0.00000 0.00070 0.00070 2.07674 R7 4.03942 -0.00598 0.00000 -0.02190 -0.02250 4.01692 R8 2.08186 -0.00081 0.00000 -0.00111 -0.00111 2.08076 R9 2.08127 0.00013 0.00000 0.00066 0.00066 2.08194 R10 2.66052 -0.01311 0.00000 -0.01486 -0.01411 2.64642 R11 2.08073 -0.00089 0.00000 0.00096 0.00096 2.08169 R12 2.07806 -0.00030 0.00000 -0.00020 -0.00020 2.07786 R13 2.08235 -0.00086 0.00000 -0.00170 -0.00170 2.08066 R14 2.61701 0.00176 0.00000 -0.00113 -0.00186 2.61515 R15 2.07900 0.00031 0.00000 -0.00111 -0.00111 2.07789 R16 2.08041 -0.00004 0.00000 -0.00107 -0.00107 2.07934 A1 2.07691 -0.00006 0.00000 0.00991 0.01009 2.08700 A2 1.77425 0.00130 0.00000 -0.02107 -0.02370 1.75055 A3 2.12908 -0.00117 0.00000 -0.00583 -0.00580 2.12329 A4 1.78468 -0.00029 0.00000 -0.01383 -0.01208 1.77260 A5 1.99820 0.00013 0.00000 0.00362 0.00354 2.00174 A6 1.52102 0.00151 0.00000 0.01697 0.01723 1.53824 A7 2.10655 0.00030 0.00000 -0.01085 -0.00999 2.09656 A8 1.65508 0.00206 0.00000 0.05598 0.05314 1.70822 A9 2.09758 0.00028 0.00000 0.01318 0.01352 2.11110 A10 1.81821 -0.00225 0.00000 -0.03535 -0.03307 1.78514 A11 2.00656 -0.00020 0.00000 -0.00139 -0.00224 2.00431 A12 1.59492 -0.00088 0.00000 -0.02429 -0.02494 1.56998 A13 2.11883 -0.00318 0.00000 -0.01982 -0.01958 2.09925 A14 2.12549 -0.00159 0.00000 -0.00402 -0.00478 2.12071 A15 2.02184 0.00487 0.00000 0.02683 0.02706 2.04891 A16 2.08814 0.00286 0.00000 0.01866 0.01793 2.10606 A17 2.07351 0.00173 0.00000 0.00889 0.00916 2.08267 A18 2.10158 -0.00444 0.00000 -0.02187 -0.02200 2.07959 A19 1.64911 0.00098 0.00000 -0.04213 -0.03957 1.60954 A20 1.54759 -0.00007 0.00000 0.00976 0.01258 1.56018 A21 1.89513 -0.00167 0.00000 0.02527 0.01879 1.91392 A22 1.99251 0.00063 0.00000 0.01209 0.01180 2.00430 A23 2.10264 -0.00152 0.00000 -0.00451 -0.00365 2.09899 A24 2.09893 0.00136 0.00000 -0.00423 -0.00415 2.09478 A25 1.91209 -0.00160 0.00000 0.01322 0.00730 1.91939 A26 1.55230 0.00118 0.00000 0.01725 0.01976 1.57206 A27 1.63932 0.00100 0.00000 -0.04671 -0.04445 1.59487 A28 2.09251 0.00020 0.00000 0.00190 0.00198 2.09449 A29 2.07487 0.00020 0.00000 0.01010 0.01063 2.08550 A30 2.02390 -0.00067 0.00000 -0.00568 -0.00585 2.01805 D1 -0.03088 0.00050 0.00000 0.03523 0.03542 0.00453 D2 -2.96706 -0.00063 0.00000 0.01435 0.01572 -2.95134 D3 1.91048 0.00101 0.00000 0.00841 0.00897 1.91945 D4 -1.02570 -0.00013 0.00000 -0.01247 -0.01073 -1.03643 D5 -2.73290 0.00336 0.00000 0.01391 0.01320 -2.71971 D6 0.61410 0.00223 0.00000 -0.00697 -0.00650 0.60761 D7 0.65760 0.00009 0.00000 0.14819 0.14803 0.80562 D8 -1.46285 -0.00029 0.00000 0.13657 0.13607 -1.32678 D9 2.79662 0.00028 0.00000 0.14170 0.14156 2.93819 D10 2.81237 0.00043 0.00000 0.14529 0.14550 2.95786 D11 0.69192 0.00005 0.00000 0.13366 0.13354 0.82547 D12 -1.33179 0.00062 0.00000 0.13879 0.13904 -1.19276 D13 -1.47331 0.00088 0.00000 0.15205 0.15217 -1.32114 D14 2.68943 0.00049 0.00000 0.14042 0.14022 2.82964 D15 0.66571 0.00107 0.00000 0.14556 0.14571 0.81142 D16 2.98687 -0.00030 0.00000 -0.02584 -0.02716 2.95971 D17 0.05765 -0.00055 0.00000 -0.05297 -0.05357 0.00409 D18 1.07344 0.00095 0.00000 -0.01707 -0.01924 1.05420 D19 -1.85578 0.00070 0.00000 -0.04421 -0.04565 -1.90143 D20 -0.57458 0.00072 0.00000 -0.02353 -0.02411 -0.59869 D21 2.77939 0.00048 0.00000 -0.05067 -0.05052 2.72887 D22 0.99025 0.00018 0.00000 0.15162 0.15160 1.14185 D23 2.98226 0.00081 0.00000 0.16408 0.16382 -3.13711 D24 -1.17861 0.00194 0.00000 0.16780 0.16800 -1.01061 D25 -1.16260 -0.00028 0.00000 0.15259 0.15294 -1.00966 D26 0.82941 0.00035 0.00000 0.16504 0.16515 0.99457 D27 2.95173 0.00148 0.00000 0.16877 0.16933 3.12106 D28 3.09244 0.00052 0.00000 0.16651 0.16610 -3.02465 D29 -1.19874 0.00116 0.00000 0.17896 0.17832 -1.02042 D30 0.92358 0.00229 0.00000 0.18269 0.18250 1.10608 D31 0.00870 0.00117 0.00000 -0.00105 -0.00109 0.00761 D32 2.93444 0.00220 0.00000 0.03043 0.02911 2.96356 D33 -2.93822 0.00094 0.00000 -0.01586 -0.01518 -2.95340 D34 -0.01247 0.00197 0.00000 0.01562 0.01502 0.00255 D35 0.29941 -0.00047 0.00000 -0.18089 -0.18134 0.11807 D36 2.05276 0.00005 0.00000 -0.14994 -0.15086 1.90190 D37 -1.55404 -0.00075 0.00000 -0.13639 -0.13587 -1.68991 D38 -1.56936 0.00028 0.00000 -0.14286 -0.14233 -1.71170 D39 0.18398 0.00080 0.00000 -0.11192 -0.11185 0.07214 D40 2.86037 0.00000 0.00000 -0.09836 -0.09686 2.76351 D41 2.03882 -0.00104 0.00000 -0.15426 -0.15530 1.88351 D42 -2.49103 -0.00052 0.00000 -0.12331 -0.12482 -2.61584 D43 0.18536 -0.00132 0.00000 -0.10976 -0.10983 0.07553 Item Value Threshold Converged? Maximum Force 0.013107 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.290398 0.001800 NO RMS Displacement 0.086271 0.001200 NO Predicted change in Energy=-2.758654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087412 1.261789 -0.224188 2 6 0 -3.101695 3.902520 -0.212306 3 6 0 -1.793078 2.148555 -1.243505 4 1 0 -1.017131 1.903457 -1.986209 5 6 0 -2.296220 3.455472 -1.244658 6 1 0 -1.906710 4.179776 -1.977561 7 1 0 -3.351297 4.969589 -0.129925 8 1 0 -1.538991 0.311405 -0.156538 9 6 0 -1.713143 3.639093 1.375453 10 1 0 -1.038767 4.407185 0.970146 11 1 0 -2.468936 4.013922 2.082956 12 6 0 -1.311538 2.315813 1.428001 13 1 0 -0.290857 2.038589 1.127316 14 1 0 -1.803720 1.627911 2.131772 15 1 0 -3.805838 3.222531 0.291873 16 1 0 -3.066074 1.264679 0.279248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828846 0.000000 3 C 1.382748 2.419142 0.000000 4 H 2.159156 3.389453 1.101715 0.000000 5 C 2.428416 1.383616 1.400423 2.143529 0.000000 6 H 3.409049 2.149649 2.162779 2.443983 1.101582 7 H 3.918428 1.098965 3.409743 4.277299 2.156008 8 H 1.099351 3.916792 2.149692 2.480859 3.412119 9 C 2.889724 2.125664 3.014471 3.846770 2.690479 10 H 3.524146 2.430751 3.251253 3.874165 2.718879 11 H 3.611469 2.383489 3.873206 4.808316 3.378566 12 C 2.107766 2.900501 2.719706 3.451600 3.067821 13 H 2.378569 3.628999 2.808834 3.199964 3.413985 14 H 2.401057 3.514724 3.415213 4.201478 3.870764 15 H 2.657784 1.101089 2.749912 3.834905 2.166595 16 H 1.100562 2.683486 2.172679 3.120657 2.777506 6 7 8 9 10 6 H 0.000000 7 H 2.474752 0.000000 8 H 4.291344 4.998384 0.000000 9 C 3.401840 2.592283 3.667538 0.000000 10 H 3.081237 2.621879 4.277272 1.099556 0.000000 11 H 4.102610 2.566847 4.425919 1.101036 1.854289 12 C 3.927651 3.691921 2.565181 1.383878 2.158211 13 H 4.103160 4.420148 2.487827 2.155477 2.488839 14 H 4.838310 4.321699 2.653230 2.150599 3.107876 15 H 3.110199 1.853843 3.716763 2.393124 3.085473 16 H 3.864597 3.738333 1.852195 2.944475 3.802981 11 12 13 14 15 11 H 0.000000 12 C 2.156875 0.000000 13 H 3.091798 1.099570 0.000000 14 H 2.477488 1.100339 1.861812 0.000000 15 H 2.370988 2.886946 3.801943 3.152225 0.000000 16 H 3.341897 2.345830 3.003329 2.270974 2.092987 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 0.196893 1.456644 0.493001 2 6 0 0.559444 -1.348527 0.537095 3 6 0 1.150787 0.843451 -0.298246 4 1 0 1.665082 1.411923 -1.089520 5 6 0 1.337311 -0.544331 -0.276899 6 1 0 1.982942 -1.010752 -1.037882 7 1 0 0.591037 -2.441320 0.425155 8 1 0 -0.048778 2.514933 0.324945 9 6 0 -1.334140 -0.863058 -0.297835 10 1 0 -1.074274 -1.322148 -1.262578 11 1 0 -1.813405 -1.542790 0.423657 12 6 0 -1.545894 0.501661 -0.209407 13 1 0 -1.521587 1.121836 -1.117067 14 1 0 -2.136128 0.905159 0.626990 15 1 0 0.215387 -0.994135 1.521183 16 1 0 -0.046678 1.082261 1.498858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706826 3.8655654 2.4607784 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 142.2125703195 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991743 0.001099 -0.001299 0.128232 Ang= 14.74 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) = 0.112021524543 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0052 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 0.000882381 0.000553283 -0.000517334 2 6 0.001567805 -0.000687240 -0.000404362 3 6 -0.000863942 0.004840944 -0.001413687 4 1 0.000020867 -0.001635105 0.000375532 5 6 -0.000556132 -0.002962317 0.003207781 6 1 0.000291622 -0.001126735 -0.000486290 7 1 0.000454277 -0.000257687 0.000270344 8 1 -0.000275823 -0.000152942 0.000102220 9 6 -0.002186715 0.001157008 0.000866716 10 1 0.000180409 -0.000452130 -0.000142866 11 1 -0.000418945 -0.000542176 -0.000747455 12 6 0.000198155 0.001119442 -0.000973289 13 1 0.000021975 -0.000160380 -0.000076065 14 1 0.000875396 -0.000225605 0.000416035 15 1 0.000531397 0.000572308 0.000651638 16 1 -0.000722727 -0.000040669 -0.001128919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840944 RMS 0.001199950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003802524 RMS 0.000683929 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11026 0.00181 0.00734 0.00890 0.01561 Eigenvalues --- 0.01691 0.01768 0.02568 0.02805 0.02869 Eigenvalues --- 0.03287 0.03338 0.03538 0.04059 0.04380 Eigenvalues --- 0.04497 0.04540 0.04718 0.04967 0.05840 Eigenvalues --- 0.06780 0.07562 0.07971 0.08383 0.10387 Eigenvalues --- 0.11272 0.14386 0.14636 0.31205 0.31240 Eigenvalues --- 0.31527 0.31798 0.33990 0.34534 0.38223 Eigenvalues --- 0.38845 0.39217 0.40294 0.45200 0.47216 Eigenvalues --- 0.60482 0.92792 Eigenvectors required to have negative eigenvalues: R3 R7 D20 D6 R10 1 -0.60781 -0.59718 -0.17969 0.16086 -0.14555 D42 D21 D40 R1 D5 1 0.13520 -0.13068 -0.12902 0.11047 0.10889 RFO step: Lambda0=1.013908759D-05 Lambda=-6.42798917D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03814719 RMS(Int)= 0.00079587 Iteration 2 RMS(Cart)= 0.00099206 RMS(Int)= 0.00024611 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00113 0.00000 -0.00198 -0.00193 2.61108 R2 2.07747 0.00000 0.00000 -0.00084 -0.00084 2.07663 R3 3.98310 0.00076 0.00000 0.02523 0.02518 4.00828 R4 2.07976 0.00013 0.00000 0.00046 0.00046 2.08022 R5 2.61466 -0.00100 0.00000 -0.00385 -0.00378 2.61087 R6 2.07674 -0.00033 0.00000 -0.00051 -0.00051 2.07623 R7 4.01692 -0.00214 0.00000 -0.02222 -0.02225 3.99467 R8 2.08076 -0.00039 0.00000 -0.00054 -0.00054 2.08022 R9 2.08194 0.00013 0.00000 0.00097 0.00097 2.08291 R10 2.64642 -0.00380 0.00000 -0.00539 -0.00528 2.64114 R11 2.08169 -0.00031 0.00000 0.00046 0.00046 2.08215 R12 2.07786 -0.00015 0.00000 0.00020 0.00020 2.07806 R13 2.08066 -0.00038 0.00000 -0.00170 -0.00170 2.07896 R14 2.61515 -0.00027 0.00000 -0.00184 -0.00195 2.61320 R15 2.07789 0.00008 0.00000 0.00011 0.00011 2.07799 R16 2.07934 0.00002 0.00000 -0.00034 -0.00034 2.07900 A1 2.08700 0.00003 0.00000 0.00825 0.00827 2.09527 A2 1.75055 0.00027 0.00000 -0.01822 -0.01874 1.73181 A3 2.12329 -0.00044 0.00000 -0.00830 -0.00820 2.11509 A4 1.77260 0.00007 0.00000 0.00168 0.00212 1.77472 A5 2.00174 0.00008 0.00000 0.00142 0.00137 2.00310 A6 1.53824 0.00046 0.00000 0.01337 0.01330 1.55155 A7 2.09656 0.00017 0.00000 0.00097 0.00103 2.09759 A8 1.70822 0.00061 0.00000 0.01872 0.01824 1.72647 A9 2.11110 0.00010 0.00000 0.00263 0.00277 2.11386 A10 1.78514 -0.00069 0.00000 -0.00940 -0.00905 1.77608 A11 2.00431 -0.00006 0.00000 -0.00075 -0.00092 2.00339 A12 1.56998 -0.00051 0.00000 -0.01789 -0.01794 1.55204 A13 2.09925 -0.00123 0.00000 -0.01256 -0.01254 2.08671 A14 2.12071 -0.00069 0.00000 -0.00607 -0.00612 2.11459 A15 2.04891 0.00194 0.00000 0.01949 0.01948 2.06839 A16 2.10606 0.00108 0.00000 0.00791 0.00787 2.11393 A17 2.08267 0.00061 0.00000 0.00654 0.00656 2.08924 A18 2.07959 -0.00166 0.00000 -0.01346 -0.01349 2.06609 A19 1.60954 0.00033 0.00000 -0.01399 -0.01359 1.59595 A20 1.56018 -0.00012 0.00000 0.01063 0.01110 1.57127 A21 1.91392 -0.00054 0.00000 0.00028 -0.00088 1.91304 A22 2.00430 0.00027 0.00000 0.00906 0.00905 2.01336 A23 2.09899 -0.00055 0.00000 -0.00695 -0.00687 2.09211 A24 2.09478 0.00046 0.00000 0.00005 0.00008 2.09486 A25 1.91939 -0.00033 0.00000 0.00553 0.00439 1.92379 A26 1.57206 0.00007 0.00000 -0.00121 -0.00075 1.57131 A27 1.59487 0.00032 0.00000 -0.01215 -0.01170 1.58317 A28 2.09449 0.00021 0.00000 0.00093 0.00103 2.09552 A29 2.08550 0.00004 0.00000 0.00941 0.00947 2.09497 A30 2.01805 -0.00029 0.00000 -0.00789 -0.00797 2.01008 D1 0.00453 0.00011 0.00000 0.00902 0.00910 0.01363 D2 -2.95134 -0.00024 0.00000 0.00147 0.00179 -2.94955 D3 1.91945 0.00038 0.00000 0.00217 0.00233 1.92178 D4 -1.03643 0.00003 0.00000 -0.00538 -0.00498 -1.04140 D5 -2.71971 0.00101 0.00000 0.00477 0.00468 -2.71502 D6 0.60761 0.00066 0.00000 -0.00278 -0.00263 0.60498 D7 0.80562 0.00008 0.00000 0.06987 0.06990 0.87552 D8 -1.32678 -0.00010 0.00000 0.06811 0.06808 -1.25870 D9 2.93819 0.00019 0.00000 0.07619 0.07618 3.01436 D10 2.95786 0.00024 0.00000 0.07273 0.07278 3.03064 D11 0.82547 0.00006 0.00000 0.07097 0.07096 0.89643 D12 -1.19276 0.00034 0.00000 0.07905 0.07906 -1.11370 D13 -1.32114 0.00042 0.00000 0.07709 0.07718 -1.24396 D14 2.82964 0.00024 0.00000 0.07533 0.07536 2.90501 D15 0.81142 0.00052 0.00000 0.08341 0.08346 0.89488 D16 2.95971 -0.00010 0.00000 0.00069 0.00045 2.96017 D17 0.00409 -0.00012 0.00000 -0.00397 -0.00403 0.00005 D18 1.05420 0.00027 0.00000 -0.00069 -0.00111 1.05308 D19 -1.90143 0.00025 0.00000 -0.00535 -0.00560 -1.90703 D20 -0.59869 0.00047 0.00000 0.00846 0.00836 -0.59033 D21 2.72887 0.00046 0.00000 0.00380 0.00387 2.73274 D22 1.14185 0.00003 0.00000 0.05558 0.05562 1.19748 D23 -3.13711 0.00029 0.00000 0.06496 0.06492 -3.07219 D24 -1.01061 0.00063 0.00000 0.06948 0.06945 -0.94116 D25 -1.00966 -0.00016 0.00000 0.05087 0.05097 -0.95869 D26 0.99457 0.00010 0.00000 0.06025 0.06026 1.05483 D27 3.12106 0.00044 0.00000 0.06477 0.06479 -3.09733 D28 -3.02465 0.00009 0.00000 0.05692 0.05687 -2.96778 D29 -1.02042 0.00036 0.00000 0.06630 0.06616 -0.95426 D30 1.10608 0.00070 0.00000 0.07081 0.07069 1.17677 D31 0.00761 0.00038 0.00000 -0.00187 -0.00182 0.00578 D32 2.96356 0.00064 0.00000 0.00489 0.00469 2.96824 D33 -2.95340 0.00036 0.00000 -0.00602 -0.00582 -2.95922 D34 0.00255 0.00061 0.00000 0.00074 0.00069 0.00324 D35 0.11807 -0.00004 0.00000 -0.07990 -0.07991 0.03816 D36 1.90190 -0.00007 0.00000 -0.07726 -0.07738 1.82452 D37 -1.68991 -0.00024 0.00000 -0.07313 -0.07298 -1.76289 D38 -1.71170 0.00020 0.00000 -0.05867 -0.05857 -1.77026 D39 0.07214 0.00017 0.00000 -0.05603 -0.05604 0.01610 D40 2.76351 0.00000 0.00000 -0.05190 -0.05164 2.71187 D41 1.88351 -0.00033 0.00000 -0.06640 -0.06656 1.81695 D42 -2.61584 -0.00036 0.00000 -0.06376 -0.06403 -2.67987 D43 0.07553 -0.00053 0.00000 -0.05963 -0.05963 0.01590 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.146970 0.001800 NO RMS Displacement 0.038130 0.001200 NO Predicted change in Energy=-3.580611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106007 1.257333 -0.224307 2 6 0 -3.083501 3.909488 -0.215564 3 6 0 -1.795612 2.136833 -1.243769 4 1 0 -1.024142 1.863207 -1.981923 5 6 0 -2.281602 3.447244 -1.241306 6 1 0 -1.876897 4.157267 -1.980290 7 1 0 -3.317005 4.980174 -0.136578 8 1 0 -1.576406 0.297725 -0.145094 9 6 0 -1.741814 3.641042 1.395753 10 1 0 -1.086848 4.440397 1.019845 11 1 0 -2.522562 3.963966 2.100345 12 6 0 -1.292460 2.333351 1.412567 13 1 0 -0.276742 2.095366 1.064923 14 1 0 -1.725947 1.611222 2.120361 15 1 0 -3.796178 3.242913 0.293888 16 1 0 -3.087682 1.284758 0.273024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826569 0.000000 3 C 1.381726 2.420365 0.000000 4 H 2.150984 3.398272 1.102230 0.000000 5 C 2.420915 1.381615 1.397630 2.153809 0.000000 6 H 3.397880 2.152103 2.152029 2.447429 1.101825 7 H 3.915834 1.098695 3.409559 4.286958 2.154614 8 H 1.098908 3.914221 2.153475 2.475817 3.408584 9 C 2.905047 2.113889 3.038521 3.883869 2.698705 10 H 3.566300 2.407223 3.306464 3.956824 2.743464 11 H 3.592129 2.383495 3.879429 4.829427 3.389940 12 C 2.121092 2.888398 2.710701 3.437382 3.043387 13 H 2.389692 3.578907 2.763828 3.145755 3.341516 14 H 2.401489 3.547044 3.405656 4.169504 3.870470 15 H 2.658521 1.100805 2.755007 3.842797 2.166221 16 H 1.100807 2.669820 2.167057 3.110882 2.760309 6 7 8 9 10 6 H 0.000000 7 H 2.479993 0.000000 8 H 4.284193 4.995506 0.000000 9 C 3.417953 2.573429 3.685015 0.000000 10 H 3.115309 2.569489 4.331106 1.099661 0.000000 11 H 4.135920 2.582177 4.402105 1.100136 1.858962 12 C 3.896116 3.674820 2.578896 1.382843 2.153172 13 H 4.010643 4.359922 2.526813 2.155225 2.481425 14 H 4.829128 4.356039 2.622961 2.155337 3.102228 15 H 3.113128 1.852830 3.714058 2.364958 3.049828 16 H 3.846393 3.725112 1.852839 2.936657 3.810399 11 12 13 14 15 11 H 0.000000 12 C 2.155248 0.000000 13 H 3.099592 1.099626 0.000000 14 H 2.484030 1.100161 1.857025 0.000000 15 H 2.324930 2.889178 3.781242 3.206911 0.000000 16 H 3.291902 2.370850 3.030772 2.318094 2.082492 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 0.428004 1.407104 0.507008 2 6 0 0.339589 -1.418039 0.522676 3 6 0 1.271770 0.661163 -0.293490 4 1 0 1.868842 1.164245 -1.071516 5 6 0 1.230487 -0.735820 -0.283388 6 1 0 1.799564 -1.282130 -1.052617 7 1 0 0.198794 -2.500488 0.397728 8 1 0 0.345248 2.492713 0.357997 9 6 0 -1.466941 -0.654633 -0.266113 10 1 0 -1.310058 -1.187436 -1.215199 11 1 0 -2.034501 -1.208110 0.496670 12 6 0 -1.437574 0.727638 -0.239299 13 1 0 -1.272792 1.293256 -1.167792 14 1 0 -1.969365 1.274414 0.553537 15 1 0 0.050169 -1.025910 1.509713 16 1 0 0.132086 1.054969 1.507112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752657 3.8697274 2.4615586 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 142.2606217977 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996932 0.000788 -0.000069 0.078272 Ang= 8.98 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) = 0.111692963234 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 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 -0.000265986 0.000051360 0.000408848 2 6 0.000054836 -0.000023896 0.000525466 3 6 0.000188161 -0.000036715 -0.000364904 4 1 -0.000235176 0.000266323 0.000076659 5 6 0.000479040 -0.000249188 -0.000820935 6 1 -0.000194214 -0.000009225 -0.000083215 7 1 0.000119978 0.000062756 -0.000114649 8 1 -0.000049195 0.000053390 -0.000011152 9 6 -0.000210783 -0.000017050 0.000080266 10 1 -0.000087600 0.000184859 0.000139593 11 1 -0.000030265 0.000052959 0.000099290 12 6 0.000591857 -0.000675784 0.000079778 13 1 0.000231306 0.000208872 0.000132674 14 1 -0.000182200 0.000035528 -0.000144687 15 1 -0.000508135 0.000227198 -0.000123227 16 1 0.000098376 -0.000131386 0.000120196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820935 RMS 0.000263996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605423 RMS 0.000167681 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11046 0.00095 0.00868 0.00927 0.01502 Eigenvalues --- 0.01723 0.01778 0.02577 0.02814 0.02882 Eigenvalues --- 0.03283 0.03339 0.03475 0.04077 0.04400 Eigenvalues --- 0.04493 0.04539 0.04812 0.05014 0.05839 Eigenvalues --- 0.06794 0.07586 0.07993 0.08391 0.10416 Eigenvalues --- 0.11465 0.14430 0.14606 0.31205 0.31258 Eigenvalues --- 0.31527 0.31799 0.33990 0.34533 0.38236 Eigenvalues --- 0.38845 0.39241 0.40300 0.45261 0.47226 Eigenvalues --- 0.60745 0.92859 Eigenvectors required to have negative eigenvalues: R3 R7 D20 D6 R10 1 -0.60998 -0.59741 -0.17789 0.15845 -0.14394 D42 D40 D21 D5 R5 1 0.13456 -0.13171 -0.12949 0.10887 0.10833 RFO step: Lambda0=1.163069324D-07 Lambda=-1.78712596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03998541 RMS(Int)= 0.00084015 Iteration 2 RMS(Cart)= 0.00104186 RMS(Int)= 0.00026052 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00026052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 0.00050 0.00000 -0.00026 -0.00006 2.61103 R2 2.07663 -0.00007 0.00000 -0.00028 -0.00028 2.07635 R3 4.00828 0.00009 0.00000 -0.00743 -0.00744 4.00085 R4 2.08022 -0.00004 0.00000 -0.00071 -0.00071 2.07951 R5 2.61087 0.00061 0.00000 0.00028 0.00029 2.61117 R6 2.07623 0.00003 0.00000 0.00109 0.00109 2.07733 R7 3.99467 0.00035 0.00000 0.02029 0.02016 4.01483 R8 2.08022 0.00013 0.00000 -0.00021 -0.00021 2.08001 R9 2.08291 -0.00028 0.00000 -0.00107 -0.00107 2.08184 R10 2.64114 -0.00016 0.00000 0.00038 0.00058 2.64172 R11 2.08215 -0.00002 0.00000 0.00062 0.00062 2.08277 R12 2.07806 0.00003 0.00000 -0.00072 -0.00072 2.07734 R13 2.07896 0.00010 0.00000 0.00093 0.00093 2.07988 R14 2.61320 0.00050 0.00000 0.00054 0.00033 2.61353 R15 2.07799 0.00013 0.00000 -0.00028 -0.00028 2.07771 R16 2.07900 -0.00004 0.00000 -0.00030 -0.00030 2.07871 A1 2.09527 -0.00010 0.00000 -0.00140 -0.00129 2.09398 A2 1.73181 0.00033 0.00000 0.00796 0.00760 1.73941 A3 2.11509 0.00012 0.00000 0.00583 0.00581 2.12089 A4 1.77472 -0.00010 0.00000 -0.00395 -0.00372 1.77100 A5 2.00310 -0.00004 0.00000 -0.00102 -0.00110 2.00201 A6 1.55155 -0.00019 0.00000 -0.01310 -0.01307 1.53848 A7 2.09759 -0.00009 0.00000 -0.00829 -0.00806 2.08953 A8 1.72647 0.00024 0.00000 0.01725 0.01659 1.74305 A9 2.11386 0.00002 0.00000 0.00730 0.00717 2.12103 A10 1.77608 0.00001 0.00000 -0.00616 -0.00577 1.77031 A11 2.00339 -0.00006 0.00000 -0.00187 -0.00193 2.00147 A12 1.55204 0.00006 0.00000 -0.00380 -0.00374 1.54831 A13 2.08671 0.00018 0.00000 0.00312 0.00322 2.08993 A14 2.11459 0.00008 0.00000 0.00241 0.00220 2.11679 A15 2.06839 -0.00027 0.00000 -0.00564 -0.00555 2.06284 A16 2.11393 -0.00021 0.00000 0.00198 0.00157 2.11550 A17 2.08924 0.00008 0.00000 -0.00174 -0.00154 2.08769 A18 2.06609 0.00013 0.00000 0.00056 0.00074 2.06684 A19 1.59595 -0.00004 0.00000 -0.02152 -0.02097 1.57498 A20 1.57127 -0.00004 0.00000 -0.00212 -0.00168 1.56960 A21 1.91304 0.00011 0.00000 0.01635 0.01510 1.92815 A22 2.01336 -0.00008 0.00000 -0.00569 -0.00582 2.00753 A23 2.09211 -0.00003 0.00000 0.01051 0.01056 2.10268 A24 2.09486 0.00009 0.00000 -0.00276 -0.00258 2.09228 A25 1.92379 -0.00025 0.00000 -0.01282 -0.01399 1.90980 A26 1.57131 0.00035 0.00000 0.03254 0.03298 1.60429 A27 1.58317 -0.00006 0.00000 -0.02127 -0.02092 1.56226 A28 2.09552 -0.00013 0.00000 -0.00311 -0.00300 2.09251 A29 2.09497 0.00004 0.00000 -0.00267 -0.00285 2.09212 A30 2.01008 0.00009 0.00000 0.00746 0.00762 2.01770 D1 0.01363 -0.00008 0.00000 -0.00264 -0.00260 0.01103 D2 -2.94955 -0.00001 0.00000 -0.00132 -0.00118 -2.95073 D3 1.92178 -0.00002 0.00000 -0.00264 -0.00252 1.91926 D4 -1.04140 0.00006 0.00000 -0.00132 -0.00110 -1.04250 D5 -2.71502 -0.00001 0.00000 -0.01204 -0.01212 -2.72714 D6 0.60498 0.00007 0.00000 -0.01073 -0.01070 0.59428 D7 0.87552 0.00003 0.00000 0.05809 0.05784 0.93336 D8 -1.25870 0.00008 0.00000 0.05029 0.05016 -1.20853 D9 3.01436 -0.00001 0.00000 0.04251 0.04262 3.05698 D10 3.03064 0.00001 0.00000 0.05811 0.05791 3.08856 D11 0.89643 0.00006 0.00000 0.05030 0.05023 0.94666 D12 -1.11370 -0.00003 0.00000 0.04252 0.04269 -1.07101 D13 -1.24396 -0.00008 0.00000 0.05389 0.05374 -1.19022 D14 2.90501 -0.00003 0.00000 0.04609 0.04606 2.95107 D15 0.89488 -0.00012 0.00000 0.03831 0.03852 0.93340 D16 2.96017 0.00000 0.00000 -0.02281 -0.02301 2.93715 D17 0.00005 -0.00001 0.00000 -0.02804 -0.02812 -0.02807 D18 1.05308 -0.00014 0.00000 -0.02384 -0.02406 1.02903 D19 -1.90703 -0.00015 0.00000 -0.02907 -0.02916 -1.93619 D20 -0.59033 -0.00037 0.00000 -0.03145 -0.03147 -0.62180 D21 2.73274 -0.00038 0.00000 -0.03668 -0.03657 2.69616 D22 1.19748 0.00012 0.00000 0.08335 0.08344 1.28092 D23 -3.07219 0.00004 0.00000 0.07733 0.07746 -2.99473 D24 -0.94116 0.00014 0.00000 0.07711 0.07738 -0.86378 D25 -0.95869 0.00013 0.00000 0.08815 0.08813 -0.87056 D26 1.05483 0.00004 0.00000 0.08213 0.08215 1.13697 D27 -3.09733 0.00015 0.00000 0.08190 0.08207 -3.01526 D28 -2.96778 0.00017 0.00000 0.09138 0.09134 -2.87644 D29 -0.95426 0.00009 0.00000 0.08536 0.08535 -0.86891 D30 1.17677 0.00019 0.00000 0.08513 0.08527 1.26204 D31 0.00578 -0.00012 0.00000 -0.01309 -0.01309 -0.00730 D32 2.96824 -0.00012 0.00000 -0.00817 -0.00827 2.95997 D33 -2.95922 -0.00009 0.00000 -0.01266 -0.01255 -2.97177 D34 0.00324 -0.00008 0.00000 -0.00773 -0.00774 -0.00450 D35 0.03816 -0.00016 0.00000 -0.07905 -0.07889 -0.04073 D36 1.82452 0.00005 0.00000 -0.04823 -0.04832 1.77620 D37 -1.76289 0.00006 0.00000 -0.04207 -0.04191 -1.80480 D38 -1.77026 -0.00017 0.00000 -0.06834 -0.06810 -1.83836 D39 0.01610 0.00004 0.00000 -0.03752 -0.03752 -0.02143 D40 2.71187 0.00005 0.00000 -0.03137 -0.03111 2.68075 D41 1.81695 -0.00009 0.00000 -0.07216 -0.07220 1.74475 D42 -2.67987 0.00012 0.00000 -0.04134 -0.04162 -2.72150 D43 0.01590 0.00013 0.00000 -0.03519 -0.03521 -0.01932 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.140480 0.001800 NO RMS Displacement 0.039936 0.001200 NO Predicted change in Energy=-1.002171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112570 1.261423 -0.211240 2 6 0 -3.069318 3.926204 -0.231472 3 6 0 -1.808345 2.124694 -1.246274 4 1 0 -1.052388 1.836537 -1.994042 5 6 0 -2.277001 3.441707 -1.254598 6 1 0 -1.869211 4.138875 -2.004534 7 1 0 -3.264951 5.005432 -0.157989 8 1 0 -1.593520 0.296344 -0.130754 9 6 0 -1.762930 3.621938 1.416107 10 1 0 -1.139492 4.463903 1.083190 11 1 0 -2.575702 3.889628 2.108295 12 6 0 -1.263504 2.332284 1.405762 13 1 0 -0.242851 2.142829 1.043511 14 1 0 -1.667616 1.582708 2.102064 15 1 0 -3.812423 3.289165 0.272019 16 1 0 -3.079585 1.308613 0.311830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831402 0.000000 3 C 1.381696 2.421841 0.000000 4 H 2.152468 3.397259 1.101663 0.000000 5 C 2.422658 1.381770 1.397938 2.150122 0.000000 6 H 3.399243 2.151565 2.153042 2.442964 1.102153 7 H 3.917706 1.099275 3.406570 4.278834 2.150310 8 H 1.098758 3.919695 2.152533 2.477269 3.409323 9 C 2.888345 2.124557 3.054844 3.914287 2.725695 10 H 3.588636 2.396182 3.368333 4.047221 2.793575 11 H 3.535844 2.391549 3.867423 4.833718 3.405716 12 C 2.117157 2.912402 2.715371 3.442238 3.055407 13 H 2.418083 3.577000 2.773845 3.158463 3.332590 14 H 2.377517 3.591954 3.394837 4.149821 3.885152 15 H 2.689754 1.100694 2.770836 3.855249 2.170564 16 H 1.100431 2.673400 2.170191 3.115329 2.765489 6 7 8 9 10 6 H 0.000000 7 H 2.471586 0.000000 8 H 4.283936 4.996993 0.000000 9 C 3.461112 2.578352 3.671656 0.000000 10 H 3.189384 2.520190 4.364442 1.099279 0.000000 11 H 4.180504 2.618421 4.346230 1.100627 1.855621 12 C 3.906504 3.687389 2.571935 1.383020 2.159452 13 H 3.989966 4.332574 2.571520 2.153424 2.488559 14 H 4.841361 4.401632 2.577926 2.153621 3.101339 15 H 3.111394 1.852081 3.747364 2.370674 3.030275 16 H 3.852393 3.731161 1.851744 2.881749 3.783492 11 12 13 14 15 11 H 0.000000 12 C 2.154237 0.000000 13 H 3.102784 1.099478 0.000000 14 H 2.479221 1.100004 1.861244 0.000000 15 H 2.293893 2.949234 3.827680 3.295642 0.000000 16 H 3.184779 2.354302 3.046035 2.296458 2.112161 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 0.313565 1.424955 0.516795 2 6 0 0.451730 -1.403019 0.499318 3 6 0 1.226354 0.756518 -0.276358 4 1 0 1.799464 1.311146 -1.036353 5 6 0 1.292084 -0.639821 -0.288479 6 1 0 1.909875 -1.129217 -1.058912 7 1 0 0.385953 -2.487821 0.334142 8 1 0 0.154333 2.503582 0.380860 9 6 0 -1.430907 -0.749978 -0.237539 10 1 0 -1.272012 -1.321335 -1.163129 11 1 0 -1.936658 -1.301937 0.569269 12 6 0 -1.486127 0.631628 -0.266846 13 1 0 -1.350374 1.165375 -1.218443 14 1 0 -2.050630 1.173856 0.506027 15 1 0 0.145741 -1.071698 1.503372 16 1 0 0.014124 1.036357 1.501820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801514 3.8443573 2.4443353 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 142.1337485615 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 -0.001783 0.000489 -0.036093 Ang= -4.14 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) = 0.111738408078 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 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 0.000553544 0.000058391 -0.000508817 2 6 -0.000259234 0.000461531 -0.000970758 3 6 -0.000253639 0.000147315 0.000282560 4 1 0.000130142 -0.000330749 0.000025482 5 6 -0.000419020 -0.000267076 0.000989904 6 1 0.000181819 -0.000147344 0.000286139 7 1 -0.000273649 -0.000108763 0.000092961 8 1 -0.000006432 -0.000201612 -0.000182743 9 6 -0.000046122 -0.000176816 0.000783819 10 1 0.000470907 -0.000410907 -0.000374181 11 1 0.000248317 -0.000100930 0.000166360 12 6 -0.000450486 0.002135459 -0.000140917 13 1 -0.000218166 -0.000445185 -0.000075268 14 1 0.000415724 -0.000215686 0.000319186 15 1 0.000584550 -0.000389647 -0.000010837 16 1 -0.000658255 -0.000007980 -0.000682889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135459 RMS 0.000492526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996293 RMS 0.000307450 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11269 0.00124 0.00866 0.00996 0.01538 Eigenvalues --- 0.01629 0.01858 0.02577 0.02769 0.02876 Eigenvalues --- 0.03283 0.03336 0.03457 0.04098 0.04476 Eigenvalues --- 0.04526 0.04693 0.04998 0.05022 0.05799 Eigenvalues --- 0.06816 0.07534 0.08000 0.08434 0.10356 Eigenvalues --- 0.11447 0.14445 0.14596 0.31209 0.31262 Eigenvalues --- 0.31526 0.31799 0.33987 0.34529 0.38248 Eigenvalues --- 0.38846 0.39253 0.40305 0.45281 0.47222 Eigenvalues --- 0.60799 0.92862 Eigenvectors required to have negative eigenvalues: R3 R7 D6 D20 R10 1 -0.62011 -0.58888 0.16172 -0.15954 -0.14367 D40 D42 D5 D21 R5 1 -0.14152 0.13382 0.12493 -0.12419 0.10992 RFO step: Lambda0=4.989214135D-06 Lambda=-1.66505933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01944020 RMS(Int)= 0.00020691 Iteration 2 RMS(Cart)= 0.00024849 RMS(Int)= 0.00005584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61103 -0.00095 0.00000 0.00047 0.00053 2.61155 R2 2.07635 0.00016 0.00000 0.00024 0.00024 2.07659 R3 4.00085 0.00073 0.00000 0.00469 0.00469 4.00554 R4 2.07951 0.00025 0.00000 0.00074 0.00074 2.08026 R5 2.61117 -0.00062 0.00000 0.00058 0.00056 2.61173 R6 2.07733 -0.00005 0.00000 -0.00068 -0.00068 2.07665 R7 4.01483 0.00027 0.00000 -0.01064 -0.01067 4.00416 R8 2.08001 -0.00017 0.00000 0.00011 0.00011 2.08012 R9 2.08184 0.00016 0.00000 0.00026 0.00026 2.08210 R10 2.64172 -0.00024 0.00000 -0.00084 -0.00080 2.64092 R11 2.08277 -0.00022 0.00000 -0.00065 -0.00065 2.08211 R12 2.07734 0.00007 0.00000 0.00068 0.00068 2.07802 R13 2.07988 -0.00010 0.00000 -0.00071 -0.00071 2.07917 R14 2.61353 -0.00100 0.00000 -0.00002 -0.00006 2.61347 R15 2.07771 -0.00010 0.00000 0.00016 0.00016 2.07787 R16 2.07871 0.00020 0.00000 0.00047 0.00047 2.07917 A1 2.09398 0.00005 0.00000 0.00068 0.00070 2.09467 A2 1.73941 -0.00060 0.00000 -0.00764 -0.00769 1.73172 A3 2.12089 -0.00030 0.00000 -0.00548 -0.00547 2.11542 A4 1.77100 0.00030 0.00000 0.00381 0.00385 1.77485 A5 2.00201 0.00009 0.00000 0.00117 0.00111 2.00311 A6 1.53848 0.00076 0.00000 0.01378 0.01378 1.55225 A7 2.08953 0.00019 0.00000 0.00425 0.00432 2.09386 A8 1.74305 -0.00043 0.00000 -0.00864 -0.00878 1.73427 A9 2.12103 -0.00015 0.00000 -0.00505 -0.00509 2.11595 A10 1.77031 0.00002 0.00000 0.00330 0.00337 1.77368 A11 2.00147 0.00007 0.00000 0.00163 0.00162 2.00309 A12 1.54831 0.00013 0.00000 0.00328 0.00329 1.55160 A13 2.08993 -0.00023 0.00000 -0.00124 -0.00122 2.08871 A14 2.11679 -0.00012 0.00000 -0.00173 -0.00178 2.11501 A15 2.06284 0.00036 0.00000 0.00297 0.00299 2.06583 A16 2.11550 0.00053 0.00000 0.00035 0.00023 2.11573 A17 2.08769 -0.00024 0.00000 0.00091 0.00096 2.08865 A18 2.06684 -0.00029 0.00000 -0.00167 -0.00161 2.06522 A19 1.57498 0.00020 0.00000 0.00920 0.00930 1.58427 A20 1.56960 0.00033 0.00000 0.00567 0.00575 1.57534 A21 1.92815 -0.00036 0.00000 -0.00888 -0.00912 1.91903 A22 2.00753 0.00027 0.00000 0.00443 0.00437 2.01191 A23 2.10268 -0.00022 0.00000 -0.00774 -0.00775 2.09493 A24 2.09228 -0.00008 0.00000 0.00152 0.00159 2.09387 A25 1.90980 0.00050 0.00000 0.00949 0.00926 1.91906 A26 1.60429 -0.00060 0.00000 -0.01743 -0.01735 1.58694 A27 1.56226 0.00009 0.00000 0.01032 0.01037 1.57263 A28 2.09251 0.00029 0.00000 0.00217 0.00221 2.09473 A29 2.09212 -0.00008 0.00000 0.00196 0.00188 2.09400 A30 2.01770 -0.00024 0.00000 -0.00575 -0.00571 2.01199 D1 0.01103 -0.00002 0.00000 -0.00098 -0.00097 0.01006 D2 -2.95073 -0.00013 0.00000 -0.00129 -0.00126 -2.95200 D3 1.91926 -0.00004 0.00000 -0.00120 -0.00118 1.91808 D4 -1.04250 -0.00015 0.00000 -0.00151 -0.00147 -1.04398 D5 -2.72714 0.00043 0.00000 0.00928 0.00927 -2.71787 D6 0.59428 0.00032 0.00000 0.00897 0.00897 0.60325 D7 0.93336 0.00008 0.00000 -0.02244 -0.02251 0.91086 D8 -1.20853 -0.00011 0.00000 -0.01965 -0.01967 -1.22821 D9 3.05698 0.00013 0.00000 -0.01413 -0.01409 3.04289 D10 3.08856 0.00001 0.00000 -0.02313 -0.02320 3.06535 D11 0.94666 -0.00017 0.00000 -0.02035 -0.02037 0.92629 D12 -1.07101 0.00007 0.00000 -0.01482 -0.01479 -1.08580 D13 -1.19022 0.00028 0.00000 -0.01883 -0.01886 -1.20908 D14 2.95107 0.00009 0.00000 -0.01605 -0.01603 2.93504 D15 0.93340 0.00033 0.00000 -0.01053 -0.01045 0.92295 D16 2.93715 0.00009 0.00000 0.01346 0.01342 2.95058 D17 -0.02807 0.00012 0.00000 0.01637 0.01636 -0.01171 D18 1.02903 0.00028 0.00000 0.01357 0.01355 1.04257 D19 -1.93619 0.00031 0.00000 0.01648 0.01648 -1.91971 D20 -0.62180 0.00042 0.00000 0.01623 0.01623 -0.60557 D21 2.69616 0.00045 0.00000 0.01914 0.01916 2.71532 D22 1.28092 -0.00025 0.00000 -0.04150 -0.04147 1.23945 D23 -2.99473 0.00002 0.00000 -0.03704 -0.03698 -3.03171 D24 -0.86378 -0.00001 0.00000 -0.03495 -0.03487 -0.89865 D25 -0.87056 -0.00031 0.00000 -0.04412 -0.04413 -0.91469 D26 1.13697 -0.00004 0.00000 -0.03966 -0.03964 1.09734 D27 -3.01526 -0.00007 0.00000 -0.03757 -0.03752 -3.05279 D28 -2.87644 -0.00041 0.00000 -0.04672 -0.04674 -2.92318 D29 -0.86891 -0.00014 0.00000 -0.04226 -0.04225 -0.91116 D30 1.26204 -0.00017 0.00000 -0.04017 -0.04013 1.22191 D31 -0.00730 0.00026 0.00000 0.00709 0.00709 -0.00021 D32 2.95997 0.00023 0.00000 0.00446 0.00445 2.96442 D33 -2.97177 0.00020 0.00000 0.00720 0.00722 -2.96455 D34 -0.00450 0.00018 0.00000 0.00457 0.00457 0.00007 D35 -0.04073 0.00016 0.00000 0.03368 0.03374 -0.00699 D36 1.77620 -0.00010 0.00000 0.01928 0.01928 1.79549 D37 -1.80480 -0.00024 0.00000 0.01369 0.01373 -1.79107 D38 -1.83836 0.00027 0.00000 0.03213 0.03219 -1.80618 D39 -0.02143 0.00001 0.00000 0.01773 0.01773 -0.00370 D40 2.68075 -0.00013 0.00000 0.01214 0.01217 2.69293 D41 1.74475 0.00030 0.00000 0.03566 0.03567 1.78042 D42 -2.72150 0.00004 0.00000 0.02126 0.02121 -2.70029 D43 -0.01932 -0.00010 0.00000 0.01567 0.01566 -0.00366 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.068933 0.001800 NO RMS Displacement 0.019474 0.001200 NO Predicted change in Energy=-8.292443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111567 1.258214 -0.217103 2 6 0 -3.076590 3.917987 -0.223226 3 6 0 -1.801104 2.129841 -1.243618 4 1 0 -1.035732 1.849152 -1.984825 5 6 0 -2.277748 3.443555 -1.246396 6 1 0 -1.869077 4.146442 -1.989978 7 1 0 -3.291961 4.992988 -0.148344 8 1 0 -1.589392 0.294619 -0.137319 9 6 0 -1.753913 3.632934 1.407435 10 1 0 -1.114954 4.454273 1.051990 11 1 0 -2.548523 3.926106 2.109717 12 6 0 -1.276828 2.334842 1.406767 13 1 0 -0.259461 2.122865 1.047509 14 1 0 -1.689729 1.597024 2.110821 15 1 0 -3.805429 3.265400 0.281338 16 1 0 -3.089399 1.296045 0.287106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829435 0.000000 3 C 1.381974 2.421886 0.000000 4 H 2.152085 3.398296 1.101802 0.000000 5 C 2.421317 1.382068 1.397513 2.151744 0.000000 6 H 3.397610 2.152137 2.151362 2.443775 1.101806 7 H 3.917473 1.098917 3.408796 4.283332 2.152926 8 H 1.098884 3.917644 2.153313 2.477174 3.408766 9 C 2.899368 2.118911 3.047884 3.899371 2.711658 10 H 3.580311 2.400373 3.338204 4.001897 2.766988 11 H 3.566885 2.391975 3.876862 4.833999 3.401422 12 C 2.119639 2.898684 2.709507 3.434664 3.044727 13 H 2.403572 3.573995 2.761516 3.142064 3.328619 14 H 2.389972 3.571837 3.398316 4.155189 3.876383 15 H 2.673277 1.100755 2.762662 3.848698 2.167838 16 H 1.100824 2.671177 2.167495 3.112097 2.760834 6 7 8 9 10 6 H 0.000000 7 H 2.476460 0.000000 8 H 4.283353 4.997353 0.000000 9 C 3.437931 2.576002 3.682076 0.000000 10 H 3.149132 2.543693 4.352272 1.099640 0.000000 11 H 4.161453 2.605720 4.376848 1.100251 1.858189 12 C 3.894937 3.680336 2.577675 1.382987 2.155008 13 H 3.988992 4.343239 2.552453 2.154818 2.483416 14 H 4.832003 4.382184 2.600088 2.154947 3.100865 15 H 3.112004 1.852791 3.729830 2.368943 3.040720 16 H 3.846955 3.728007 1.852839 2.915426 3.802353 11 12 13 14 15 11 H 0.000000 12 C 2.154870 0.000000 13 H 3.101575 1.099562 0.000000 14 H 2.482367 1.100252 1.858173 0.000000 15 H 2.315020 2.919992 3.803458 3.256788 0.000000 16 H 3.245255 2.370265 3.044732 2.318534 2.095493 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 0.393767 1.411676 0.513778 2 6 0 0.373699 -1.417687 0.511258 3 6 0 1.259687 0.690534 -0.286215 4 1 0 1.851056 1.210335 -1.056966 5 6 0 1.249535 -0.706942 -0.287406 6 1 0 1.833558 -1.233376 -1.059262 7 1 0 0.254695 -2.500576 0.367010 8 1 0 0.290366 2.496645 0.373434 9 6 0 -1.461738 -0.681363 -0.249521 10 1 0 -1.312980 -1.236529 -1.187002 11 1 0 -2.010240 -1.223273 0.535356 12 6 0 -1.449615 0.701561 -0.254695 13 1 0 -1.287729 1.246742 -1.195761 14 1 0 -1.991302 1.258997 0.524019 15 1 0 0.083609 -1.050541 1.507608 16 1 0 0.096958 1.044909 1.508364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745182 3.8594579 2.4543383 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 142.1975009651 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.001004 -0.000529 0.025836 Ang= 2.96 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) = 0.111656009080 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0052 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 0.000023492 0.000205203 -0.000079419 2 6 0.000169739 -0.000121763 -0.000175736 3 6 -0.000118931 0.000042487 0.000123165 4 1 0.000002487 -0.000065497 -0.000003371 5 6 -0.000035008 -0.000046163 0.000068950 6 1 -0.000034184 0.000099009 0.000018721 7 1 -0.000033739 -0.000028650 0.000017836 8 1 0.000002481 0.000045787 0.000023050 9 6 -0.000018922 -0.000023983 -0.000084947 10 1 0.000030457 -0.000023825 0.000003743 11 1 0.000021715 0.000006516 -0.000009943 12 6 -0.000123910 -0.000060673 0.000075424 13 1 0.000029687 0.000002549 -0.000007184 14 1 -0.000003229 -0.000005059 -0.000022997 15 1 0.000017908 0.000008423 0.000016420 16 1 0.000069958 -0.000034361 0.000036286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205203 RMS 0.000068892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218657 RMS 0.000046708 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 18 19 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 --- -0.11377 0.00123 0.00861 0.01039 0.01589 Eigenvalues --- 0.01639 0.01868 0.02576 0.02772 0.02868 Eigenvalues --- 0.03284 0.03322 0.03429 0.04101 0.04482 Eigenvalues --- 0.04528 0.04727 0.05052 0.05080 0.05771 Eigenvalues --- 0.06827 0.07535 0.08023 0.08445 0.10362 Eigenvalues --- 0.11517 0.14455 0.14628 0.31215 0.31268 Eigenvalues --- 0.31528 0.31799 0.33985 0.34527 0.38256 Eigenvalues --- 0.38846 0.39260 0.40310 0.45293 0.47228 Eigenvalues --- 0.60783 0.92781 Eigenvectors required to have negative eigenvalues: R3 R7 D6 D20 R10 1 -0.62303 -0.58601 0.16143 -0.15801 -0.14252 D40 D42 D5 D21 R5 1 -0.14218 0.13564 0.12616 -0.12474 0.10930 RFO step: Lambda0=1.664867143D-08 Lambda=-5.35923534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561231 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 -0.00013 0.00000 -0.00041 -0.00041 2.61115 R2 2.07659 -0.00004 0.00000 0.00007 0.00007 2.07666 R3 4.00554 -0.00011 0.00000 -0.00138 -0.00138 4.00415 R4 2.08026 -0.00005 0.00000 -0.00016 -0.00016 2.08009 R5 2.61173 -0.00022 0.00000 -0.00085 -0.00084 2.61089 R6 2.07665 -0.00002 0.00000 -0.00004 -0.00004 2.07661 R7 4.00416 -0.00001 0.00000 0.00122 0.00121 4.00538 R8 2.08012 -0.00001 0.00000 0.00002 0.00002 2.08015 R9 2.08210 0.00002 0.00000 0.00008 0.00008 2.08219 R10 2.64092 -0.00010 0.00000 0.00011 0.00012 2.64103 R11 2.08211 0.00004 0.00000 0.00008 0.00008 2.08219 R12 2.07802 0.00000 0.00000 0.00002 0.00002 2.07804 R13 2.07917 -0.00002 0.00000 -0.00012 -0.00012 2.07906 R14 2.61347 -0.00007 0.00000 0.00008 0.00008 2.61355 R15 2.07787 0.00003 0.00000 0.00029 0.00029 2.07816 R16 2.07917 -0.00001 0.00000 -0.00013 -0.00013 2.07905 A1 2.09467 -0.00001 0.00000 -0.00076 -0.00075 2.09392 A2 1.73172 0.00011 0.00000 0.00396 0.00395 1.73566 A3 2.11542 0.00003 0.00000 0.00206 0.00207 2.11748 A4 1.77485 -0.00007 0.00000 -0.00156 -0.00155 1.77330 A5 2.00311 -0.00001 0.00000 -0.00131 -0.00131 2.00180 A6 1.55225 -0.00006 0.00000 -0.00257 -0.00258 1.54968 A7 2.09386 -0.00002 0.00000 0.00066 0.00066 2.09452 A8 1.73427 0.00009 0.00000 -0.00050 -0.00051 1.73376 A9 2.11595 0.00002 0.00000 0.00097 0.00097 2.11691 A10 1.77368 -0.00002 0.00000 0.00046 0.00047 1.77416 A11 2.00309 -0.00001 0.00000 -0.00114 -0.00114 2.00194 A12 1.55160 -0.00006 0.00000 -0.00125 -0.00124 1.55035 A13 2.08871 -0.00006 0.00000 -0.00175 -0.00174 2.08697 A14 2.11501 -0.00001 0.00000 -0.00014 -0.00014 2.11487 A15 2.06583 0.00007 0.00000 0.00196 0.00196 2.06779 A16 2.11573 -0.00007 0.00000 -0.00148 -0.00148 2.11424 A17 2.08865 -0.00006 0.00000 -0.00154 -0.00154 2.08711 A18 2.06522 0.00014 0.00000 0.00295 0.00295 2.06817 A19 1.58427 0.00002 0.00000 0.00286 0.00287 1.58714 A20 1.57534 0.00000 0.00000 -0.00218 -0.00217 1.57318 A21 1.91903 -0.00001 0.00000 -0.00065 -0.00068 1.91835 A22 2.01191 0.00001 0.00000 -0.00001 -0.00001 2.01190 A23 2.09493 0.00000 0.00000 -0.00053 -0.00053 2.09440 A24 2.09387 -0.00001 0.00000 0.00055 0.00055 2.09442 A25 1.91906 -0.00008 0.00000 -0.00040 -0.00043 1.91864 A26 1.58694 0.00005 0.00000 -0.00169 -0.00168 1.58526 A27 1.57263 0.00002 0.00000 0.00262 0.00263 1.57526 A28 2.09473 -0.00002 0.00000 -0.00040 -0.00040 2.09432 A29 2.09400 0.00003 0.00000 0.00010 0.00010 2.09410 A30 2.01199 0.00000 0.00000 0.00012 0.00012 2.01211 D1 0.01006 0.00001 0.00000 0.00194 0.00194 0.01200 D2 -2.95200 0.00000 0.00000 0.00123 0.00123 -2.95077 D3 1.91808 0.00000 0.00000 0.00241 0.00241 1.92049 D4 -1.04398 -0.00001 0.00000 0.00170 0.00171 -1.04227 D5 -2.71787 0.00000 0.00000 0.00224 0.00224 -2.71564 D6 0.60325 -0.00001 0.00000 0.00153 0.00153 0.60479 D7 0.91086 -0.00002 0.00000 -0.01042 -0.01043 0.90043 D8 -1.22821 0.00000 0.00000 -0.00913 -0.00914 -1.23734 D9 3.04289 0.00001 0.00000 -0.00928 -0.00929 3.03361 D10 3.06535 -0.00001 0.00000 -0.01034 -0.01035 3.05501 D11 0.92629 0.00000 0.00000 -0.00906 -0.00906 0.91723 D12 -1.08580 0.00001 0.00000 -0.00921 -0.00921 -1.09500 D13 -1.20908 -0.00004 0.00000 -0.01237 -0.01236 -1.22145 D14 2.93504 -0.00002 0.00000 -0.01108 -0.01108 2.92396 D15 0.92295 -0.00002 0.00000 -0.01123 -0.01122 0.91173 D16 2.95058 0.00002 0.00000 0.00178 0.00177 2.95235 D17 -0.01171 0.00001 0.00000 0.00194 0.00194 -0.00977 D18 1.04257 -0.00001 0.00000 0.00130 0.00129 1.04386 D19 -1.91971 -0.00002 0.00000 0.00146 0.00146 -1.91825 D20 -0.60557 0.00000 0.00000 0.00288 0.00288 -0.60269 D21 2.71532 -0.00001 0.00000 0.00305 0.00305 2.71837 D22 1.23945 -0.00003 0.00000 -0.01034 -0.01034 1.22911 D23 -3.03171 -0.00002 0.00000 -0.01035 -0.01036 -3.04207 D24 -0.89865 -0.00003 0.00000 -0.01085 -0.01085 -0.90950 D25 -0.91469 -0.00003 0.00000 -0.01103 -0.01103 -0.92571 D26 1.09734 -0.00002 0.00000 -0.01104 -0.01104 1.08629 D27 -3.05279 -0.00004 0.00000 -0.01154 -0.01154 -3.06433 D28 -2.92318 -0.00001 0.00000 -0.00962 -0.00962 -2.93280 D29 -0.91116 0.00000 0.00000 -0.00964 -0.00964 -0.92079 D30 1.22191 -0.00001 0.00000 -0.01013 -0.01013 1.21177 D31 -0.00021 -0.00002 0.00000 -0.00003 -0.00003 -0.00024 D32 2.96442 -0.00003 0.00000 -0.00064 -0.00064 2.96378 D33 -2.96455 -0.00002 0.00000 -0.00036 -0.00036 -2.96491 D34 0.00007 -0.00002 0.00000 -0.00097 -0.00097 -0.00090 D35 -0.00699 0.00000 0.00000 0.01208 0.01207 0.00509 D36 1.79549 0.00000 0.00000 0.00946 0.00946 1.80495 D37 -1.79107 0.00002 0.00000 0.00901 0.00901 -1.78206 D38 -1.80618 -0.00001 0.00000 0.00918 0.00918 -1.79699 D39 -0.00370 -0.00002 0.00000 0.00657 0.00657 0.00287 D40 2.69293 0.00001 0.00000 0.00611 0.00611 2.69904 D41 1.78042 0.00000 0.00000 0.00917 0.00917 1.78959 D42 -2.70029 -0.00001 0.00000 0.00656 0.00655 -2.69373 D43 -0.00366 0.00002 0.00000 0.00610 0.00610 0.00244 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020994 0.001800 NO RMS Displacement 0.005613 0.001200 NO Predicted change in Energy=-2.680874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108976 1.259942 -0.218659 2 6 0 -3.077919 3.915953 -0.222920 3 6 0 -1.800601 2.131993 -1.245153 4 1 0 -1.035481 1.850575 -1.986409 5 6 0 -2.279384 3.444996 -1.247333 6 1 0 -1.873833 4.151225 -1.989518 7 1 0 -3.297491 4.989982 -0.146648 8 1 0 -1.583987 0.297801 -0.139308 9 6 0 -1.750593 3.633703 1.405284 10 1 0 -1.107046 4.449566 1.045489 11 1 0 -2.542841 3.934876 2.106749 12 6 0 -1.280631 2.332978 1.409899 13 1 0 -0.262383 2.115046 1.056268 14 1 0 -1.700839 1.599052 2.113592 15 1 0 -3.803056 3.261035 0.283981 16 1 0 -3.086343 1.293561 0.286561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827235 0.000000 3 C 1.381759 2.420540 0.000000 4 H 2.150855 3.398122 1.101846 0.000000 5 C 2.421089 1.381622 1.397575 2.153070 0.000000 6 H 3.398639 2.150824 2.153309 2.448639 1.101848 7 H 3.915476 1.098895 3.408152 4.284541 2.152912 8 H 1.098921 3.915335 2.152690 2.474621 3.408245 9 C 2.898339 2.119554 3.046711 3.898014 2.711384 10 H 3.574302 2.403735 3.331546 3.994030 2.764157 11 H 3.570859 2.390403 3.877700 4.834293 3.399891 12 C 2.118907 2.898646 2.712944 3.439145 3.048766 13 H 2.401364 3.578663 2.768201 3.150477 3.338208 14 H 2.391854 3.567025 3.402226 4.161246 3.877891 15 H 2.669630 1.100767 2.760945 3.847537 2.168027 16 H 1.100737 2.671437 2.168467 3.111702 2.762732 6 7 8 9 10 6 H 0.000000 7 H 2.475174 0.000000 8 H 4.284409 4.995270 0.000000 9 C 3.436232 2.576990 3.679914 0.000000 10 H 3.144556 2.551723 4.343773 1.099653 0.000000 11 H 4.156174 2.600105 4.380923 1.100189 1.858140 12 C 3.900505 3.681064 2.575658 1.383030 2.154732 13 H 4.002450 4.350189 2.545274 2.154739 2.482651 14 H 4.835186 4.376801 2.604317 2.154990 3.101429 15 H 3.111774 1.852106 3.726151 2.368292 3.043184 16 H 3.849279 3.727705 1.852019 2.917539 3.801835 11 12 13 14 15 11 H 0.000000 12 C 2.155191 0.000000 13 H 3.100932 1.099717 0.000000 14 H 2.482959 1.100185 1.858316 0.000000 15 H 2.316180 2.914037 3.800800 3.244839 0.000000 16 H 3.253463 2.367038 3.040071 2.313220 2.093953 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 0.377391 1.415607 0.511114 2 6 0 0.390110 -1.411599 0.513115 3 6 0 1.252486 0.703873 -0.286946 4 1 0 1.838110 1.231446 -1.056866 5 6 0 1.258801 -0.693687 -0.286171 6 1 0 1.848363 -1.217172 -1.055878 7 1 0 0.283581 -2.496309 0.373021 8 1 0 0.260934 2.498907 0.367848 9 6 0 -1.452388 -0.697916 -0.253936 10 1 0 -1.293004 -1.244310 -1.194833 11 1 0 -1.995007 -1.253204 0.525574 12 6 0 -1.460143 0.685086 -0.250183 13 1 0 -1.309603 1.238278 -1.188637 14 1 0 -2.007121 1.229711 0.533785 15 1 0 0.092424 -1.044731 1.507338 16 1 0 0.083779 1.049204 1.506687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783150 3.8568711 2.4538809 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 142.1993612709 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000016 0.000106 -0.005835 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) = 0.111656316021 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0052 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 -0.000020918 -0.000237137 0.000161084 2 6 -0.000219982 0.000201528 0.000260547 3 6 0.000048866 0.000086899 -0.000062805 4 1 -0.000009762 0.000149708 -0.000049978 5 6 0.000136480 -0.000124490 -0.000045210 6 1 0.000054952 -0.000160936 -0.000084239 7 1 0.000034894 0.000023780 0.000001116 8 1 0.000005356 -0.000030592 -0.000017859 9 6 0.000083346 -0.000126843 0.000040776 10 1 -0.000031986 -0.000011268 -0.000016320 11 1 -0.000029124 -0.000011407 -0.000007216 12 6 0.000075370 0.000242360 -0.000039875 13 1 -0.000054356 -0.000007489 -0.000002390 14 1 0.000001352 -0.000018742 -0.000004262 15 1 -0.000012368 -0.000036147 -0.000049074 16 1 -0.000062120 0.000060775 -0.000084295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260547 RMS 0.000098818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277553 RMS 0.000064303 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 18 19 20 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 --- -0.11467 -0.00038 0.00887 0.01053 0.01603 Eigenvalues --- 0.01641 0.01872 0.02578 0.02767 0.02865 Eigenvalues --- 0.03277 0.03316 0.03418 0.04166 0.04483 Eigenvalues --- 0.04529 0.04727 0.05071 0.05253 0.05791 Eigenvalues --- 0.06836 0.07544 0.08040 0.08459 0.10368 Eigenvalues --- 0.11549 0.14459 0.14650 0.31218 0.31275 Eigenvalues --- 0.31528 0.31800 0.33987 0.34525 0.38275 Eigenvalues --- 0.38846 0.39277 0.40315 0.45336 0.47235 Eigenvalues --- 0.60736 0.92632 Eigenvectors required to have negative eigenvalues: R3 R7 D6 D20 D40 1 -0.62407 -0.58509 0.16098 -0.15653 -0.14242 R10 D42 D5 D21 R5 1 -0.14107 0.13777 0.12657 -0.12427 0.10996 RFO step: Lambda0=4.009006002D-09 Lambda=-3.82148084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08236912 RMS(Int)= 0.00361471 Iteration 2 RMS(Cart)= 0.00442272 RMS(Int)= 0.00112560 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00112559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 0.00014 0.00000 0.00236 0.00305 2.61419 R2 2.07666 0.00003 0.00000 -0.00072 -0.00072 2.07594 R3 4.00415 0.00007 0.00000 0.04562 0.04540 4.04955 R4 2.08009 0.00002 0.00000 -0.00050 -0.00050 2.07959 R5 2.61089 0.00028 0.00000 0.01000 0.01006 2.62095 R6 2.07661 0.00002 0.00000 -0.00079 -0.00079 2.07582 R7 4.00538 -0.00002 0.00000 -0.03295 -0.03318 3.97219 R8 2.08015 0.00001 0.00000 0.00147 0.00147 2.08162 R9 2.08219 -0.00001 0.00000 -0.00103 -0.00103 2.08116 R10 2.64103 -0.00012 0.00000 -0.00445 -0.00374 2.63729 R11 2.08219 -0.00003 0.00000 -0.00142 -0.00142 2.08077 R12 2.07804 -0.00002 0.00000 -0.00015 -0.00015 2.07790 R13 2.07906 0.00001 0.00000 0.00128 0.00128 2.08033 R14 2.61355 -0.00011 0.00000 -0.00723 -0.00798 2.60557 R15 2.07816 -0.00005 0.00000 -0.00247 -0.00247 2.07569 R16 2.07905 0.00001 0.00000 -0.00028 -0.00028 2.07877 A1 2.09392 0.00003 0.00000 0.00177 0.00193 2.09585 A2 1.73566 -0.00012 0.00000 -0.00042 -0.00298 1.73269 A3 2.11748 -0.00006 0.00000 -0.01770 -0.01743 2.10005 A4 1.77330 0.00006 0.00000 0.00517 0.00680 1.78010 A5 2.00180 0.00003 0.00000 0.01384 0.01369 2.01550 A6 1.54968 0.00008 0.00000 0.00003 0.00026 1.54994 A7 2.09452 0.00005 0.00000 0.00767 0.00816 2.10268 A8 1.73376 -0.00013 0.00000 -0.02872 -0.03046 1.70329 A9 2.11691 -0.00005 0.00000 -0.02334 -0.02331 2.09360 A10 1.77416 0.00003 0.00000 0.00433 0.00576 1.77991 A11 2.00194 0.00001 0.00000 0.00985 0.00942 2.01136 A12 1.55035 0.00008 0.00000 0.04033 0.04003 1.59038 A13 2.08697 0.00015 0.00000 0.03461 0.03462 2.12159 A14 2.11487 0.00003 0.00000 0.01256 0.01246 2.12733 A15 2.06779 -0.00018 0.00000 -0.04826 -0.04830 2.01949 A16 2.11424 0.00009 0.00000 0.00774 0.00690 2.12114 A17 2.08711 0.00015 0.00000 0.03795 0.03840 2.12552 A18 2.06817 -0.00023 0.00000 -0.04645 -0.04617 2.02200 A19 1.58714 -0.00003 0.00000 0.02665 0.02914 1.61628 A20 1.57318 -0.00003 0.00000 -0.02175 -0.01980 1.55338 A21 1.91835 0.00004 0.00000 -0.00172 -0.00704 1.91132 A22 2.01190 0.00000 0.00000 -0.00143 -0.00151 2.01039 A23 2.09440 -0.00001 0.00000 -0.00681 -0.00669 2.08771 A24 2.09442 0.00001 0.00000 0.00686 0.00734 2.10177 A25 1.91864 0.00008 0.00000 0.01444 0.00914 1.92777 A26 1.58526 -0.00006 0.00000 -0.04612 -0.04411 1.54115 A27 1.57526 -0.00003 0.00000 0.00880 0.01125 1.58651 A28 2.09432 0.00002 0.00000 0.01088 0.01136 2.10569 A29 2.09410 -0.00001 0.00000 -0.00265 -0.00262 2.09148 A30 2.01211 0.00000 0.00000 0.00089 0.00060 2.01271 D1 0.01200 0.00000 0.00000 0.00200 0.00225 0.01425 D2 -2.95077 0.00001 0.00000 0.01395 0.01515 -2.93562 D3 1.92049 0.00000 0.00000 0.00867 0.00925 1.92974 D4 -1.04227 0.00001 0.00000 0.02061 0.02215 -1.02013 D5 -2.71564 0.00001 0.00000 0.00467 0.00409 -2.71155 D6 0.60479 0.00002 0.00000 0.01661 0.01699 0.62178 D7 0.90043 0.00000 0.00000 -0.15329 -0.15298 0.74745 D8 -1.23734 -0.00002 0.00000 -0.14850 -0.14841 -1.38576 D9 3.03361 -0.00001 0.00000 -0.14901 -0.14864 2.88497 D10 3.05501 0.00000 0.00000 -0.14982 -0.14969 2.90531 D11 0.91723 -0.00001 0.00000 -0.14503 -0.14512 0.77211 D12 -1.09500 0.00000 0.00000 -0.14553 -0.14535 -1.24035 D13 -1.22145 0.00005 0.00000 -0.13527 -0.13509 -1.35654 D14 2.92396 0.00004 0.00000 -0.13048 -0.13052 2.79344 D15 0.91173 0.00005 0.00000 -0.13098 -0.13075 0.78098 D16 2.95235 -0.00004 0.00000 0.00404 0.00306 2.95541 D17 -0.00977 -0.00002 0.00000 0.01371 0.01348 0.00371 D18 1.04386 -0.00001 0.00000 0.01513 0.01351 1.05737 D19 -1.91825 0.00001 0.00000 0.02479 0.02393 -1.89432 D20 -0.60269 -0.00001 0.00000 -0.01004 -0.01051 -0.61320 D21 2.71837 0.00000 0.00000 -0.00037 -0.00009 2.71829 D22 1.22911 0.00003 0.00000 -0.13597 -0.13526 1.09385 D23 -3.04207 0.00004 0.00000 -0.13754 -0.13720 3.10392 D24 -0.90950 0.00005 0.00000 -0.13982 -0.13904 -1.04854 D25 -0.92571 0.00002 0.00000 -0.13543 -0.13517 -1.06089 D26 1.08629 0.00002 0.00000 -0.13701 -0.13711 0.94918 D27 -3.06433 0.00003 0.00000 -0.13929 -0.13895 3.07990 D28 -2.93280 -0.00002 0.00000 -0.15463 -0.15469 -3.08749 D29 -0.92079 -0.00001 0.00000 -0.15620 -0.15663 -1.07742 D30 1.21177 0.00000 0.00000 -0.15848 -0.15847 1.05330 D31 -0.00024 0.00002 0.00000 0.03336 0.03308 0.03284 D32 2.96378 0.00004 0.00000 0.03219 0.03140 2.99518 D33 -2.96491 0.00000 0.00000 0.03698 0.03737 -2.92754 D34 -0.00090 0.00003 0.00000 0.03581 0.03569 0.03479 D35 0.00509 0.00001 0.00000 0.17271 0.17322 0.17830 D36 1.80495 0.00000 0.00000 0.12984 0.12942 1.93436 D37 -1.78206 0.00000 0.00000 0.15328 0.15420 -1.62787 D38 -1.79699 0.00002 0.00000 0.14372 0.14467 -1.65232 D39 0.00287 0.00001 0.00000 0.10086 0.10088 0.10374 D40 2.69904 0.00001 0.00000 0.12429 0.12565 2.82469 D41 1.78959 0.00000 0.00000 0.14762 0.14724 1.93683 D42 -2.69373 0.00000 0.00000 0.10475 0.10344 -2.59029 D43 0.00244 -0.00001 0.00000 0.12819 0.12822 0.13066 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.296564 0.001800 NO RMS Displacement 0.082173 0.001200 NO Predicted change in Energy=-1.215597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075710 1.240377 -0.242372 2 6 0 -3.104939 3.899460 -0.181022 3 6 0 -1.791230 2.154185 -1.241244 4 1 0 -1.009738 1.961744 -1.992976 5 6 0 -2.308512 3.450256 -1.223873 6 1 0 -1.907433 4.137534 -1.984924 7 1 0 -3.358875 4.964537 -0.092815 8 1 0 -1.508309 0.302015 -0.176605 9 6 0 -1.701641 3.655959 1.364888 10 1 0 -1.011021 4.387568 0.921201 11 1 0 -2.435894 4.073211 2.071058 12 6 0 -1.330620 2.330455 1.445443 13 1 0 -0.317832 2.014247 1.161234 14 1 0 -1.857774 1.655621 2.135942 15 1 0 -3.803738 3.207294 0.314951 16 1 0 -3.068139 1.227820 0.232990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851982 0.000000 3 C 1.383372 2.428145 0.000000 4 H 2.172851 3.380501 1.101301 0.000000 5 C 2.429220 1.386946 1.395594 2.119906 0.000000 6 H 3.385015 2.178248 2.121377 2.353717 1.101097 7 H 3.941858 1.098477 3.416794 4.259791 2.162314 8 H 1.098541 3.935842 2.155002 2.510474 3.412992 9 C 2.925449 2.101994 3.009199 3.824179 2.666888 10 H 3.520267 2.416121 3.205136 3.791709 2.676450 11 H 3.675138 2.355775 3.881958 4.796726 3.355722 12 C 2.142930 2.873217 2.731578 3.472987 3.055401 13 H 2.378890 3.622658 2.821770 3.229633 3.422524 14 H 2.424108 3.458115 3.414437 4.226209 3.835654 15 H 2.676837 1.101546 2.753357 3.832018 2.159332 16 H 1.100474 2.703779 2.159170 3.119389 2.763821 6 7 8 9 10 6 H 0.000000 7 H 2.524023 0.000000 8 H 4.259170 5.017043 0.000000 9 C 3.390503 2.565872 3.696284 0.000000 10 H 3.051498 2.621743 4.259603 1.099575 0.000000 11 H 4.090770 2.515690 4.487128 1.100865 1.857755 12 C 3.919907 3.663119 2.603302 1.378807 2.146786 13 H 4.115033 4.418687 2.477657 2.156761 2.484106 14 H 4.810811 4.262580 2.702267 2.149478 3.107430 15 H 3.122619 1.857977 3.735140 2.392171 3.091902 16 H 3.838336 3.762144 1.859557 3.007386 3.832672 11 12 13 14 15 11 H 0.000000 12 C 2.156438 0.000000 13 H 3.090841 1.098408 0.000000 14 H 2.486600 1.100037 1.857442 0.000000 15 H 2.388456 2.857127 3.780357 3.083906 0.000000 16 H 3.445936 2.388476 3.007373 2.295478 2.113325 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 0.495734 1.416604 0.480865 2 6 0 0.267196 -1.425419 0.547741 3 6 0 1.291480 0.603691 -0.306333 4 1 0 1.904156 1.014476 -1.124103 5 6 0 1.195183 -0.787877 -0.262197 6 1 0 1.768480 -1.333355 -1.027833 7 1 0 0.084348 -2.503551 0.443572 8 1 0 0.453415 2.497528 0.289539 9 6 0 -1.464830 -0.603772 -0.314443 10 1 0 -1.260138 -1.068020 -1.289964 11 1 0 -2.072346 -1.210247 0.374771 12 6 0 -1.432720 0.769308 -0.193092 13 1 0 -1.301242 1.406681 -1.077948 14 1 0 -1.915642 1.253993 0.668273 15 1 0 0.007794 -0.997630 1.529123 16 1 0 0.218918 1.104912 1.499326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3493312 3.8773297 2.4605464 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 142.2167471557 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 0.002061 -0.000234 0.034186 Ang= 3.93 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) = 0.112822592263 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0053 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 0.000510303 0.003988630 -0.004078992 2 6 0.003792397 -0.003293460 -0.006680712 3 6 -0.000138112 -0.002322732 0.002146356 4 1 0.001016002 -0.004772513 0.000873771 5 6 -0.003290525 0.001999149 0.002519615 6 1 -0.002262416 0.004330074 0.001688894 7 1 0.000336313 -0.000264303 -0.000334506 8 1 -0.000424509 0.000292265 0.000458813 9 6 -0.001993346 0.004060571 0.000444877 10 1 0.000629815 0.000868978 0.000888005 11 1 -0.000351487 -0.000540627 -0.000178034 12 6 -0.000194870 -0.005219528 -0.000310366 13 1 0.000540694 0.000206952 -0.000643213 14 1 0.000702408 -0.000021727 0.000615456 15 1 0.000437335 0.001086852 0.001370788 16 1 0.000689999 -0.000398583 0.001219247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006680712 RMS 0.002251603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006116171 RMS 0.001625725 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 16 17 18 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 --- -0.11789 0.00148 0.00744 0.01090 0.01603 Eigenvalues --- 0.01632 0.01847 0.02535 0.02730 0.02872 Eigenvalues --- 0.03256 0.03329 0.03382 0.04159 0.04490 Eigenvalues --- 0.04529 0.04692 0.05115 0.05466 0.06821 Eigenvalues --- 0.07273 0.07926 0.08431 0.09692 0.10346 Eigenvalues --- 0.11565 0.14438 0.14877 0.31222 0.31341 Eigenvalues --- 0.31530 0.31807 0.34031 0.34527 0.38457 Eigenvalues --- 0.38846 0.39582 0.40335 0.46117 0.47292 Eigenvalues --- 0.60897 0.92594 Eigenvectors required to have negative eigenvalues: R3 R7 D6 D20 D40 1 -0.62633 -0.57854 0.16297 -0.15133 -0.14958 R10 D42 D5 D21 R1 1 -0.14539 0.14261 0.13287 -0.12265 0.11774 RFO step: Lambda0=9.720702087D-06 Lambda=-1.84992531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04083785 RMS(Int)= 0.00091351 Iteration 2 RMS(Cart)= 0.00108164 RMS(Int)= 0.00025323 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61419 -0.00396 0.00000 -0.00417 -0.00399 2.61021 R2 2.07594 -0.00044 0.00000 0.00040 0.00040 2.07634 R3 4.04955 -0.00094 0.00000 -0.02763 -0.02769 4.02186 R4 2.07959 -0.00009 0.00000 0.00030 0.00030 2.07989 R5 2.62095 -0.00612 0.00000 -0.00814 -0.00817 2.61277 R6 2.07582 -0.00036 0.00000 0.00068 0.00068 2.07650 R7 3.97219 0.00035 0.00000 0.01110 0.01107 3.98326 R8 2.08162 -0.00034 0.00000 -0.00082 -0.00082 2.08080 R9 2.08116 0.00096 0.00000 0.00152 0.00152 2.08268 R10 2.63729 0.00477 0.00000 0.00461 0.00475 2.64204 R11 2.08077 0.00071 0.00000 0.00155 0.00155 2.08233 R12 2.07790 0.00062 0.00000 0.00098 0.00098 2.07887 R13 2.08033 -0.00008 0.00000 -0.00115 -0.00115 2.07918 R14 2.60557 0.00391 0.00000 0.00889 0.00875 2.61431 R15 2.07569 0.00061 0.00000 0.00192 0.00192 2.07762 R16 2.07877 0.00006 0.00000 -0.00038 -0.00038 2.07839 A1 2.09585 -0.00056 0.00000 -0.00222 -0.00222 2.09363 A2 1.73269 0.00201 0.00000 0.00826 0.00763 1.74031 A3 2.10005 0.00097 0.00000 0.01545 0.01558 2.11563 A4 1.78010 -0.00090 0.00000 -0.00546 -0.00507 1.77502 A5 2.01550 -0.00031 0.00000 -0.01106 -0.01114 2.00435 A6 1.54994 -0.00141 0.00000 -0.00815 -0.00812 1.54182 A7 2.10268 -0.00091 0.00000 -0.00615 -0.00606 2.09662 A8 1.70329 0.00233 0.00000 0.02332 0.02307 1.72636 A9 2.09360 0.00097 0.00000 0.01905 0.01915 2.11275 A10 1.77991 -0.00080 0.00000 -0.00622 -0.00594 1.77397 A11 2.01136 -0.00006 0.00000 -0.00872 -0.00895 2.00241 A12 1.59038 -0.00159 0.00000 -0.02783 -0.02807 1.56232 A13 2.12159 -0.00452 0.00000 -0.03544 -0.03551 2.08608 A14 2.12733 -0.00097 0.00000 -0.01187 -0.01176 2.11557 A15 2.01949 0.00551 0.00000 0.04819 0.04812 2.06762 A16 2.12114 -0.00114 0.00000 -0.00924 -0.00936 2.11178 A17 2.12552 -0.00473 0.00000 -0.04058 -0.04051 2.08500 A18 2.02200 0.00586 0.00000 0.05068 0.05072 2.07272 A19 1.61628 0.00061 0.00000 -0.00921 -0.00861 1.60767 A20 1.55338 0.00081 0.00000 0.01494 0.01527 1.56865 A21 1.91132 -0.00137 0.00000 -0.00138 -0.00250 1.90882 A22 2.01039 -0.00009 0.00000 0.00215 0.00213 2.01251 A23 2.08771 0.00032 0.00000 0.00052 0.00052 2.08823 A24 2.10177 -0.00022 0.00000 -0.00425 -0.00414 2.09762 A25 1.92777 -0.00093 0.00000 -0.00229 -0.00340 1.92437 A26 1.54115 0.00075 0.00000 0.02014 0.02049 1.56164 A27 1.58651 0.00027 0.00000 -0.00313 -0.00252 1.58399 A28 2.10569 -0.00014 0.00000 -0.00760 -0.00747 2.09822 A29 2.09148 0.00012 0.00000 0.00146 0.00141 2.09289 A30 2.01271 0.00001 0.00000 0.00045 0.00037 2.01308 D1 0.01425 0.00031 0.00000 -0.00216 -0.00212 0.01213 D2 -2.93562 -0.00042 0.00000 -0.01294 -0.01262 -2.94823 D3 1.92974 0.00037 0.00000 -0.00408 -0.00401 1.92572 D4 -1.02013 -0.00037 0.00000 -0.01487 -0.01451 -1.03463 D5 -2.71155 0.00012 0.00000 -0.00556 -0.00571 -2.71726 D6 0.62178 -0.00062 0.00000 -0.01634 -0.01621 0.60557 D7 0.74745 0.00052 0.00000 0.07542 0.07561 0.82306 D8 -1.38576 0.00054 0.00000 0.07563 0.07572 -1.31004 D9 2.88497 0.00053 0.00000 0.07503 0.07517 2.96014 D10 2.90531 0.00035 0.00000 0.07420 0.07426 2.97958 D11 0.77211 0.00037 0.00000 0.07440 0.07437 0.84648 D12 -1.24035 0.00037 0.00000 0.07380 0.07382 -1.16653 D13 -1.35654 -0.00036 0.00000 0.06058 0.06070 -1.29584 D14 2.79344 -0.00034 0.00000 0.06078 0.06080 2.85424 D15 0.78098 -0.00034 0.00000 0.06018 0.06026 0.84124 D16 2.95541 0.00059 0.00000 0.00175 0.00152 2.95692 D17 0.00371 0.00001 0.00000 -0.00915 -0.00916 -0.00545 D18 1.05737 0.00031 0.00000 -0.00417 -0.00454 1.05283 D19 -1.89432 -0.00027 0.00000 -0.01507 -0.01522 -1.90954 D20 -0.61320 0.00060 0.00000 0.01093 0.01073 -0.60247 D21 2.71829 0.00001 0.00000 0.00003 0.00005 2.71834 D22 1.09385 -0.00024 0.00000 0.05530 0.05552 1.14937 D23 3.10392 -0.00029 0.00000 0.05806 0.05820 -3.12107 D24 -1.04854 -0.00048 0.00000 0.05928 0.05947 -0.98907 D25 -1.06089 0.00017 0.00000 0.05574 0.05585 -1.00504 D26 0.94918 0.00011 0.00000 0.05850 0.05853 1.00771 D27 3.07990 -0.00007 0.00000 0.05971 0.05980 3.13970 D28 -3.08749 0.00072 0.00000 0.07235 0.07226 -3.01523 D29 -1.07742 0.00067 0.00000 0.07511 0.07495 -1.00248 D30 1.05330 0.00048 0.00000 0.07632 0.07621 1.12952 D31 0.03284 -0.00001 0.00000 -0.01150 -0.01164 0.02121 D32 2.99518 -0.00050 0.00000 -0.01023 -0.01036 2.98482 D33 -2.92754 0.00029 0.00000 -0.01344 -0.01347 -2.94102 D34 0.03479 -0.00020 0.00000 -0.01217 -0.01220 0.02260 D35 0.17830 -0.00063 0.00000 -0.08116 -0.08086 0.09744 D36 1.93436 -0.00038 0.00000 -0.06101 -0.06100 1.87336 D37 -1.62787 -0.00040 0.00000 -0.07640 -0.07610 -1.70397 D38 -1.65232 -0.00063 0.00000 -0.06887 -0.06858 -1.72090 D39 0.10374 -0.00038 0.00000 -0.04872 -0.04873 0.05501 D40 2.82469 -0.00040 0.00000 -0.06411 -0.06382 2.76087 D41 1.93683 -0.00064 0.00000 -0.06537 -0.06537 1.87147 D42 -2.59029 -0.00038 0.00000 -0.04523 -0.04551 -2.63580 D43 0.13066 -0.00041 0.00000 -0.06062 -0.06061 0.07005 Item Value Threshold Converged? Maximum Force 0.006116 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.146208 0.001800 NO RMS Displacement 0.040850 0.001200 NO Predicted change in Energy=-1.042898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092189 1.255659 -0.234603 2 6 0 -3.087860 3.900333 -0.204319 3 6 0 -1.790899 2.143960 -1.248522 4 1 0 -1.012781 1.884374 -1.984585 5 6 0 -2.292665 3.448909 -1.241391 6 1 0 -1.910669 4.167839 -1.983984 7 1 0 -3.331219 4.968609 -0.120623 8 1 0 -1.549107 0.303418 -0.160062 9 6 0 -1.726131 3.648553 1.384811 10 1 0 -1.051643 4.418992 0.982703 11 1 0 -2.487179 4.012002 2.091407 12 6 0 -1.310202 2.329830 1.427991 13 1 0 -0.292684 2.059876 1.110941 14 1 0 -1.788020 1.626571 2.125667 15 1 0 -3.793214 3.225887 0.305627 16 1 0 -3.074945 1.267474 0.260817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826054 0.000000 3 C 1.381262 2.420189 0.000000 4 H 2.150079 3.396968 1.102108 0.000000 5 C 2.421602 1.382620 1.398110 2.153650 0.000000 6 H 3.402070 2.150476 2.156696 2.453653 1.101919 7 H 3.915889 1.098837 3.409309 4.285092 2.155042 8 H 1.098752 3.912482 2.151930 2.473045 3.408264 9 C 2.912463 2.107850 3.033552 3.869629 2.694023 10 H 3.545595 2.413339 3.271182 3.902639 2.725398 11 H 3.628191 2.375636 3.889668 4.828495 3.385625 12 C 2.128277 2.879407 2.725681 3.454354 3.056660 13 H 2.386518 3.595859 2.796209 3.183020 3.385676 14 H 2.408520 3.505483 3.413627 4.190660 3.861692 15 H 2.658408 1.101112 2.755940 3.843895 2.166714 16 H 1.100632 2.673661 2.166819 3.110452 2.761747 6 7 8 9 10 6 H 0.000000 7 H 2.476149 0.000000 8 H 4.288493 4.994145 0.000000 9 C 3.413575 2.566162 3.688889 0.000000 10 H 3.098747 2.591500 4.300155 1.100092 0.000000 11 H 4.118916 2.553542 4.438771 1.100257 1.858932 12 C 3.921787 3.666861 2.585601 1.383435 2.151681 13 H 4.079209 4.382941 2.505831 2.157237 2.481510 14 H 4.833458 4.312365 2.651862 2.154323 3.105838 15 H 3.110236 1.852622 3.713988 2.369835 3.065639 16 H 3.847959 3.729553 1.853301 2.958411 3.814044 11 12 13 14 15 11 H 0.000000 12 C 2.157568 0.000000 13 H 3.096436 1.099427 0.000000 14 H 2.486016 1.099834 1.858347 0.000000 15 H 2.347918 2.868443 3.776482 3.145021 0.000000 16 H 3.350964 2.367533 3.015226 2.294078 2.086455 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 0.445670 1.409752 0.494065 2 6 0 0.319858 -1.413251 0.531531 3 6 0 1.279815 0.646995 -0.299842 4 1 0 1.876172 1.135489 -1.087480 5 6 0 1.227371 -0.749881 -0.273452 6 1 0 1.799810 -1.316196 -1.025667 7 1 0 0.168777 -2.495566 0.416597 8 1 0 0.372118 2.493685 0.329940 9 6 0 -1.464596 -0.645472 -0.286561 10 1 0 -1.286111 -1.145777 -1.249909 11 1 0 -2.046807 -1.226315 0.444341 12 6 0 -1.443199 0.736129 -0.218656 13 1 0 -1.300427 1.332839 -1.130957 14 1 0 -1.955098 1.252717 0.606409 15 1 0 0.031695 -1.009767 1.514694 16 1 0 0.150355 1.073257 1.499525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789237 3.8615431 2.4579058 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 142.2300782729 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.000622 0.000415 -0.014149 Ang= -1.62 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) = 0.111819943039 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0052 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 -0.000309229 0.000055504 0.000665604 2 6 -0.000067332 -0.000180783 0.000165464 3 6 0.000228180 0.001164868 -0.000393628 4 1 -0.000354544 0.000180069 -0.000217346 5 6 0.000241355 -0.000468948 -0.000137289 6 1 0.000335392 -0.000515321 0.000012672 7 1 0.000070304 0.000062659 -0.000228203 8 1 -0.000072187 -0.000046925 0.000184426 9 6 0.000149096 -0.000437490 -0.000235155 10 1 -0.000111974 0.000242536 0.000538260 11 1 -0.000282242 -0.000246938 -0.000196864 12 6 -0.000038392 -0.000119725 -0.000517482 13 1 0.000035857 0.000207205 -0.000140774 14 1 0.000306010 0.000003972 0.000360624 15 1 -0.000086094 0.000281469 0.000158831 16 1 -0.000044200 -0.000182150 -0.000019140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164868 RMS 0.000312294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073579 RMS 0.000207168 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 18 19 20 21 22 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 --- -0.11785 0.00050 0.00991 0.01061 0.01589 Eigenvalues --- 0.01651 0.01782 0.02574 0.02741 0.02869 Eigenvalues --- 0.03118 0.03333 0.03399 0.04146 0.04488 Eigenvalues --- 0.04532 0.04639 0.05171 0.05465 0.06833 Eigenvalues --- 0.07286 0.07938 0.08452 0.09777 0.10384 Eigenvalues --- 0.11608 0.14536 0.14864 0.31225 0.31351 Eigenvalues --- 0.31531 0.31811 0.34033 0.34529 0.38499 Eigenvalues --- 0.38846 0.39712 0.40354 0.46409 0.47327 Eigenvalues --- 0.60865 0.92573 Eigenvectors required to have negative eigenvalues: R3 R7 D6 D20 D40 1 -0.62524 -0.58360 0.15962 -0.15124 -0.14832 D42 R10 D5 D21 R1 1 0.14392 -0.13846 0.12984 -0.12401 0.11349 RFO step: Lambda0=1.326891065D-06 Lambda=-6.31624183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08058214 RMS(Int)= 0.00345189 Iteration 2 RMS(Cart)= 0.00422335 RMS(Int)= 0.00105436 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00105436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61021 0.00070 0.00000 0.00328 0.00362 2.61383 R2 2.07634 0.00002 0.00000 0.00065 0.00065 2.07699 R3 4.02186 -0.00022 0.00000 -0.04246 -0.04269 3.97917 R4 2.07989 0.00003 0.00000 0.00072 0.00072 2.08061 R5 2.61277 0.00022 0.00000 -0.00502 -0.00451 2.60826 R6 2.07650 0.00003 0.00000 -0.00039 -0.00039 2.07611 R7 3.98326 0.00000 0.00000 0.04581 0.04549 4.02875 R8 2.08080 -0.00004 0.00000 -0.00111 -0.00111 2.07969 R9 2.08268 -0.00015 0.00000 -0.00161 -0.00161 2.08107 R10 2.64204 -0.00107 0.00000 -0.00714 -0.00632 2.63572 R11 2.08233 -0.00023 0.00000 -0.00155 -0.00155 2.08078 R12 2.07887 -0.00010 0.00000 -0.00220 -0.00220 2.07668 R13 2.07918 -0.00001 0.00000 -0.00034 -0.00034 2.07884 R14 2.61431 -0.00021 0.00000 -0.00324 -0.00406 2.61025 R15 2.07762 0.00002 0.00000 0.00130 0.00130 2.07891 R16 2.07839 0.00009 0.00000 0.00167 0.00167 2.08006 A1 2.09363 0.00003 0.00000 0.00311 0.00362 2.09725 A2 1.74031 0.00001 0.00000 -0.00553 -0.00737 1.73294 A3 2.11563 0.00009 0.00000 0.00566 0.00544 2.12107 A4 1.77502 -0.00007 0.00000 -0.00349 -0.00222 1.77280 A5 2.00435 -0.00011 0.00000 -0.00816 -0.00824 1.99611 A6 1.54182 0.00005 0.00000 0.00768 0.00780 1.54962 A7 2.09662 -0.00003 0.00000 0.00235 0.00268 2.09930 A8 1.72636 -0.00003 0.00000 0.01015 0.00786 1.73422 A9 2.11275 0.00005 0.00000 0.00508 0.00498 2.11773 A10 1.77397 0.00011 0.00000 0.00950 0.01088 1.78485 A11 2.00241 -0.00004 0.00000 -0.00184 -0.00194 2.00046 A12 1.56232 -0.00004 0.00000 -0.03512 -0.03482 1.52750 A13 2.08608 0.00024 0.00000 0.01218 0.01261 2.09868 A14 2.11557 0.00011 0.00000 0.00222 0.00137 2.11694 A15 2.06762 -0.00033 0.00000 -0.01289 -0.01260 2.05501 A16 2.11178 0.00001 0.00000 0.00668 0.00605 2.11783 A17 2.08500 0.00058 0.00000 0.02392 0.02423 2.10924 A18 2.07272 -0.00058 0.00000 -0.02999 -0.02978 2.04293 A19 1.60767 -0.00007 0.00000 -0.03608 -0.03402 1.57365 A20 1.56865 -0.00011 0.00000 -0.00286 -0.00068 1.56797 A21 1.90882 0.00021 0.00000 0.02387 0.01873 1.92754 A22 2.01251 -0.00006 0.00000 -0.00155 -0.00199 2.01053 A23 2.08823 0.00003 0.00000 0.01077 0.01124 2.09947 A24 2.09762 0.00000 0.00000 -0.00379 -0.00341 2.09421 A25 1.92437 -0.00021 0.00000 -0.00866 -0.01366 1.91071 A26 1.56164 0.00027 0.00000 0.03914 0.04135 1.60299 A27 1.58399 0.00010 0.00000 -0.01457 -0.01259 1.57140 A28 2.09822 -0.00013 0.00000 -0.00948 -0.00937 2.08885 A29 2.09289 0.00004 0.00000 0.00420 0.00464 2.09753 A30 2.01308 0.00003 0.00000 -0.00100 -0.00117 2.01191 D1 0.01213 0.00008 0.00000 0.00316 0.00341 0.01554 D2 -2.94823 0.00004 0.00000 -0.00522 -0.00446 -2.95269 D3 1.92572 0.00002 0.00000 -0.00360 -0.00287 1.92286 D4 -1.03463 -0.00003 0.00000 -0.01198 -0.01074 -1.04537 D5 -2.71726 0.00011 0.00000 0.00330 0.00297 -2.71428 D6 0.60557 0.00006 0.00000 -0.00507 -0.00490 0.60067 D7 0.82306 0.00004 0.00000 0.13643 0.13581 0.95887 D8 -1.31004 0.00011 0.00000 0.13182 0.13135 -1.17869 D9 2.96014 0.00008 0.00000 0.13236 0.13218 3.09232 D10 2.97958 0.00005 0.00000 0.13658 0.13632 3.11590 D11 0.84648 0.00012 0.00000 0.13197 0.13186 0.97834 D12 -1.16653 0.00009 0.00000 0.13251 0.13269 -1.03384 D13 -1.29584 -0.00006 0.00000 0.12966 0.12941 -1.16643 D14 2.85424 0.00001 0.00000 0.12505 0.12495 2.97920 D15 0.84124 -0.00002 0.00000 0.12559 0.12578 0.96702 D16 2.95692 0.00005 0.00000 0.00211 0.00123 2.95815 D17 -0.00545 0.00008 0.00000 0.00122 0.00093 -0.00452 D18 1.05283 -0.00006 0.00000 -0.01706 -0.01834 1.03449 D19 -1.90954 -0.00002 0.00000 -0.01795 -0.01863 -1.92818 D20 -0.60247 0.00000 0.00000 0.01726 0.01711 -0.58536 D21 2.71834 0.00003 0.00000 0.01637 0.01681 2.73515 D22 1.14937 0.00020 0.00000 0.14765 0.14777 1.29714 D23 -3.12107 0.00014 0.00000 0.14545 0.14554 -2.97553 D24 -0.98907 0.00014 0.00000 0.14538 0.14575 -0.84332 D25 -1.00504 0.00020 0.00000 0.13850 0.13841 -0.86663 D26 1.00771 0.00014 0.00000 0.13629 0.13618 1.14389 D27 3.13970 0.00014 0.00000 0.13622 0.13639 -3.00709 D28 -3.01523 0.00024 0.00000 0.14741 0.14735 -2.86788 D29 -1.00248 0.00018 0.00000 0.14520 0.14512 -0.85736 D30 1.12952 0.00018 0.00000 0.14513 0.14533 1.27485 D31 0.02121 -0.00013 0.00000 -0.04439 -0.04430 -0.02309 D32 2.98482 -0.00005 0.00000 -0.03812 -0.03872 2.94610 D33 -2.94102 -0.00024 0.00000 -0.05520 -0.05449 -2.99550 D34 0.02260 -0.00015 0.00000 -0.04893 -0.04891 -0.02632 D35 0.09744 -0.00021 0.00000 -0.16655 -0.16665 -0.06921 D36 1.87336 -0.00007 0.00000 -0.12777 -0.12852 1.74485 D37 -1.70397 -0.00021 0.00000 -0.14444 -0.14393 -1.84790 D38 -1.72090 -0.00027 0.00000 -0.14278 -0.14218 -1.86308 D39 0.05501 -0.00014 0.00000 -0.10400 -0.10404 -0.04903 D40 2.76087 -0.00028 0.00000 -0.12067 -0.11945 2.64141 D41 1.87147 -0.00021 0.00000 -0.15603 -0.15666 1.71480 D42 -2.63580 -0.00007 0.00000 -0.11725 -0.11852 -2.75432 D43 0.07005 -0.00021 0.00000 -0.13392 -0.13394 -0.06388 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.300358 0.001800 NO RMS Displacement 0.080324 0.001200 NO Predicted change in Energy=-4.743794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120743 1.266241 -0.202366 2 6 0 -3.070700 3.933114 -0.239012 3 6 0 -1.810115 2.126837 -1.239704 4 1 0 -1.062550 1.838096 -1.995043 5 6 0 -2.267861 3.444309 -1.249733 6 1 0 -1.830590 4.120667 -2.000568 7 1 0 -3.280246 5.009331 -0.169439 8 1 0 -1.611905 0.295611 -0.118861 9 6 0 -1.770368 3.616712 1.420546 10 1 0 -1.151347 4.466861 1.101630 11 1 0 -2.591812 3.867375 2.107979 12 6 0 -1.258743 2.333931 1.394788 13 1 0 -0.243074 2.160161 1.009474 14 1 0 -1.629077 1.576193 2.102084 15 1 0 -3.802267 3.289598 0.272706 16 1 0 -3.090007 1.317248 0.317396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831249 0.000000 3 C 1.383179 2.419317 0.000000 4 H 2.158814 3.391962 1.101254 0.000000 5 C 2.421281 1.380231 1.394763 2.142004 0.000000 6 H 3.386070 2.162436 2.134172 2.408329 1.101099 7 H 3.918705 1.098632 3.408155 4.278754 2.154357 8 H 1.099096 3.920962 2.156146 2.490202 3.409318 9 C 2.877729 2.131925 3.049301 3.915447 2.721693 10 H 3.589443 2.401275 3.375134 4.062963 2.796627 11 H 3.510769 2.396252 3.853246 4.826116 3.399730 12 C 2.105685 2.917169 2.699527 3.431515 3.040518 13 H 2.406926 3.563362 2.741447 3.130877 3.294362 14 H 2.376614 3.621336 3.391685 4.144392 3.890061 15 H 2.673423 1.100527 2.758273 3.841301 2.167062 16 H 1.101012 2.674456 2.172123 3.119172 2.766985 6 7 8 9 10 6 H 0.000000 7 H 2.498852 0.000000 8 H 4.268454 5.000507 0.000000 9 C 3.458557 2.597531 3.663959 0.000000 10 H 3.194504 2.538130 4.370473 1.098930 0.000000 11 H 4.186141 2.639061 4.321635 1.100075 1.856626 12 C 3.879160 3.700141 2.563319 1.381286 2.155658 13 H 3.927359 4.328051 2.573594 2.150151 2.480789 14 H 4.831843 4.435381 2.563743 2.155963 3.095980 15 H 3.121852 1.850805 3.730278 2.356513 3.016694 16 H 3.849448 3.728897 1.849013 2.871572 3.780673 11 12 13 14 15 11 H 0.000000 12 C 2.153407 0.000000 13 H 3.104490 1.100112 0.000000 14 H 2.485237 1.100718 1.858984 0.000000 15 H 2.273160 2.939708 3.806089 3.317399 0.000000 16 H 3.155556 2.355408 3.048689 2.320879 2.097493 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 0.267541 1.426671 0.524916 2 6 0 0.497187 -1.395112 0.497179 3 6 0 1.200239 0.788164 -0.272310 4 1 0 1.768469 1.356558 -1.025174 5 6 0 1.303203 -0.602610 -0.294854 6 1 0 1.929637 -1.045637 -1.084618 7 1 0 0.468247 -2.482745 0.344829 8 1 0 0.078601 2.502246 0.400607 9 6 0 -1.411609 -0.784963 -0.230365 10 1 0 -1.248477 -1.361858 -1.151357 11 1 0 -1.896627 -1.336996 0.588281 12 6 0 -1.492235 0.593193 -0.276589 13 1 0 -1.346156 1.115641 -1.233645 14 1 0 -2.090802 1.137797 0.469538 15 1 0 0.170162 -1.062976 1.494124 16 1 0 -0.019007 1.025912 1.509553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3827445 3.8595774 2.4551668 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 142.2381653483 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998555 -0.002997 0.000613 -0.053654 Ang= -6.16 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) = 0.111903295411 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0052 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 0.000618856 -0.000044466 -0.001024858 2 6 0.000155289 0.000538727 0.000056401 3 6 -0.000129823 -0.004407832 0.001107668 4 1 0.000797437 -0.001394040 0.000615046 5 6 -0.000742997 0.001539589 -0.000412478 6 1 -0.001297847 0.002485905 0.000310126 7 1 0.000506693 0.000037075 0.000096736 8 1 0.000208216 0.000060616 -0.000585488 9 6 -0.000703726 0.001835109 0.000998963 10 1 0.000066681 0.000048868 -0.000784221 11 1 0.000398427 0.000140378 0.000708597 12 6 0.001169455 -0.000721752 0.000149265 13 1 0.000165263 -0.000266094 0.000521890 14 1 -0.000244862 0.000122007 -0.000337073 15 1 -0.000584528 -0.000252887 -0.000674542 16 1 -0.000382535 0.000278796 -0.000746031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407832 RMS 0.000993389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928333 RMS 0.000824007 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 19 20 21 22 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 --- -0.12076 0.00164 0.00934 0.01116 0.01461 Eigenvalues --- 0.01701 0.01877 0.02569 0.02753 0.02857 Eigenvalues --- 0.03254 0.03356 0.03386 0.04147 0.04493 Eigenvalues --- 0.04526 0.04944 0.05181 0.05655 0.06840 Eigenvalues --- 0.07391 0.08043 0.08461 0.10306 0.10361 Eigenvalues --- 0.11683 0.14651 0.14752 0.31225 0.31378 Eigenvalues --- 0.31532 0.31813 0.34040 0.34529 0.38525 Eigenvalues --- 0.38849 0.39797 0.40367 0.46602 0.47367 Eigenvalues --- 0.61735 0.92605 Eigenvectors required to have negative eigenvalues: R3 R7 D20 D42 D6 1 0.63207 0.57749 0.15490 -0.15023 -0.14979 D40 R10 D21 D5 R5 1 0.14462 0.14050 0.13305 -0.12195 -0.11113 RFO step: Lambda0=1.327069407D-05 Lambda=-4.93067912D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02616805 RMS(Int)= 0.00036392 Iteration 2 RMS(Cart)= 0.00042388 RMS(Int)= 0.00009639 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61383 -0.00191 0.00000 -0.00170 -0.00164 2.61219 R2 2.07699 0.00000 0.00000 -0.00036 -0.00036 2.07663 R3 3.97917 0.00129 0.00000 0.02607 0.02604 4.00521 R4 2.08061 0.00000 0.00000 -0.00045 -0.00045 2.08016 R5 2.60826 -0.00025 0.00000 0.00463 0.00466 2.61292 R6 2.07611 -0.00005 0.00000 0.00052 0.00052 2.07664 R7 4.02875 0.00047 0.00000 -0.02632 -0.02636 4.00240 R8 2.07969 0.00022 0.00000 0.00055 0.00055 2.08025 R9 2.08107 0.00048 0.00000 0.00138 0.00138 2.08245 R10 2.63572 0.00493 0.00000 0.00568 0.00576 2.64148 R11 2.08078 0.00080 0.00000 0.00157 0.00157 2.08234 R12 2.07668 0.00030 0.00000 0.00106 0.00106 2.07773 R13 2.07884 0.00018 0.00000 0.00065 0.00065 2.07949 R14 2.61025 0.00183 0.00000 0.00392 0.00384 2.61409 R15 2.07891 0.00001 0.00000 -0.00134 -0.00134 2.07758 R16 2.08006 -0.00022 0.00000 -0.00085 -0.00085 2.07921 A1 2.09725 -0.00030 0.00000 -0.00380 -0.00376 2.09349 A2 1.73294 -0.00018 0.00000 -0.00240 -0.00256 1.73038 A3 2.12107 -0.00026 0.00000 -0.00549 -0.00549 2.11558 A4 1.77280 0.00029 0.00000 0.00106 0.00115 1.77395 A5 1.99611 0.00036 0.00000 0.00778 0.00776 2.00387 A6 1.54962 0.00045 0.00000 0.00582 0.00583 1.55545 A7 2.09930 -0.00015 0.00000 -0.00669 -0.00668 2.09262 A8 1.73422 -0.00002 0.00000 0.00183 0.00164 1.73586 A9 2.11773 -0.00010 0.00000 -0.00273 -0.00290 2.11484 A10 1.78485 -0.00028 0.00000 -0.00958 -0.00949 1.77536 A11 2.00046 0.00015 0.00000 0.00375 0.00377 2.00423 A12 1.52750 0.00061 0.00000 0.02381 0.02385 1.55135 A13 2.09868 -0.00150 0.00000 -0.01276 -0.01275 2.08593 A14 2.11694 -0.00026 0.00000 -0.00109 -0.00114 2.11580 A15 2.05501 0.00172 0.00000 0.01244 0.01243 2.06744 A16 2.11783 -0.00011 0.00000 -0.00152 -0.00161 2.11622 A17 2.10924 -0.00273 0.00000 -0.02557 -0.02553 2.08371 A18 2.04293 0.00280 0.00000 0.02592 0.02593 2.06886 A19 1.57365 0.00001 0.00000 0.00850 0.00870 1.58235 A20 1.56797 0.00040 0.00000 0.00732 0.00749 1.57546 A21 1.92754 -0.00036 0.00000 -0.00640 -0.00685 1.92070 A22 2.01053 0.00007 0.00000 0.00146 0.00138 2.01191 A23 2.09947 0.00006 0.00000 -0.00235 -0.00234 2.09713 A24 2.09421 -0.00013 0.00000 -0.00261 -0.00254 2.09167 A25 1.91071 0.00052 0.00000 0.00817 0.00773 1.91844 A26 1.60299 -0.00037 0.00000 -0.01318 -0.01302 1.58997 A27 1.57140 -0.00006 0.00000 -0.00166 -0.00145 1.56995 A28 2.08885 0.00034 0.00000 0.00677 0.00681 2.09566 A29 2.09753 -0.00033 0.00000 -0.00461 -0.00457 2.09296 A30 2.01191 -0.00006 0.00000 0.00038 0.00032 2.01223 D1 0.01554 -0.00022 0.00000 -0.00327 -0.00323 0.01231 D2 -2.95269 -0.00009 0.00000 0.00521 0.00524 -2.94745 D3 1.92286 -0.00010 0.00000 -0.00503 -0.00495 1.91791 D4 -1.04537 0.00003 0.00000 0.00345 0.00352 -1.04185 D5 -2.71428 0.00027 0.00000 -0.00075 -0.00075 -2.71504 D6 0.60067 0.00041 0.00000 0.00773 0.00771 0.60839 D7 0.95887 0.00032 0.00000 -0.03745 -0.03749 0.92138 D8 -1.17869 -0.00002 0.00000 -0.04120 -0.04120 -1.21989 D9 3.09232 0.00005 0.00000 -0.04132 -0.04133 3.05099 D10 3.11590 0.00002 0.00000 -0.04202 -0.04205 3.07384 D11 0.97834 -0.00032 0.00000 -0.04578 -0.04577 0.93257 D12 -1.03384 -0.00025 0.00000 -0.04589 -0.04589 -1.07973 D13 -1.16643 0.00051 0.00000 -0.03274 -0.03276 -1.19919 D14 2.97920 0.00017 0.00000 -0.03649 -0.03647 2.94273 D15 0.96702 0.00024 0.00000 -0.03660 -0.03659 0.93042 D16 2.95815 -0.00022 0.00000 -0.00534 -0.00535 2.95280 D17 -0.00452 -0.00027 0.00000 -0.00004 -0.00011 -0.00462 D18 1.03449 0.00020 0.00000 0.00774 0.00768 1.04217 D19 -1.92818 0.00015 0.00000 0.01303 0.01292 -1.91526 D20 -0.58536 -0.00049 0.00000 -0.02112 -0.02107 -0.60643 D21 2.73515 -0.00054 0.00000 -0.01583 -0.01582 2.71933 D22 1.29714 -0.00021 0.00000 -0.04286 -0.04287 1.25427 D23 -2.97553 -0.00014 0.00000 -0.04140 -0.04138 -3.01691 D24 -0.84332 -0.00019 0.00000 -0.04251 -0.04248 -0.88581 D25 -0.86663 0.00005 0.00000 -0.03300 -0.03304 -0.89967 D26 1.14389 0.00013 0.00000 -0.03154 -0.03155 1.11234 D27 -3.00709 0.00008 0.00000 -0.03266 -0.03265 -3.03975 D28 -2.86788 -0.00021 0.00000 -0.04157 -0.04153 -2.90941 D29 -0.85736 -0.00014 0.00000 -0.04011 -0.04004 -0.89740 D30 1.27485 -0.00019 0.00000 -0.04123 -0.04115 1.23370 D31 -0.02309 0.00023 0.00000 0.01787 0.01790 -0.00519 D32 2.94610 -0.00025 0.00000 0.00781 0.00766 2.95376 D33 -2.99550 0.00067 0.00000 0.02853 0.02868 -2.96683 D34 -0.02632 0.00018 0.00000 0.01847 0.01844 -0.00788 D35 -0.06921 0.00019 0.00000 0.04796 0.04798 -0.02123 D36 1.74485 0.00024 0.00000 0.04033 0.04029 1.78513 D37 -1.84790 0.00008 0.00000 0.04681 0.04688 -1.80102 D38 -1.86308 0.00039 0.00000 0.04277 0.04284 -1.82025 D39 -0.04903 0.00045 0.00000 0.03514 0.03514 -0.01388 D40 2.64141 0.00028 0.00000 0.04162 0.04174 2.68315 D41 1.71480 0.00038 0.00000 0.05157 0.05154 1.76634 D42 -2.75432 0.00044 0.00000 0.04395 0.04385 -2.71048 D43 -0.06388 0.00027 0.00000 0.05043 0.05044 -0.01345 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.091726 0.001800 NO RMS Displacement 0.026173 0.001200 NO Predicted change in Energy=-2.532194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114322 1.257056 -0.214636 2 6 0 -3.074030 3.921208 -0.224494 3 6 0 -1.804719 2.126477 -1.243732 4 1 0 -1.041380 1.840202 -1.985172 5 6 0 -2.275970 3.442450 -1.247107 6 1 0 -1.862130 4.147914 -1.985555 7 1 0 -3.285673 4.997154 -0.152745 8 1 0 -1.591742 0.293691 -0.134421 9 6 0 -1.757374 3.631842 1.409062 10 1 0 -1.123909 4.460694 1.061782 11 1 0 -2.557200 3.913711 2.110309 12 6 0 -1.271929 2.336514 1.403166 13 1 0 -0.255303 2.130836 1.038664 14 1 0 -1.677617 1.595230 2.107799 15 1 0 -3.806496 3.271383 0.278523 16 1 0 -3.091611 1.295924 0.290433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831756 0.000000 3 C 1.382312 2.423027 0.000000 4 H 2.150828 3.400329 1.101986 0.000000 5 C 2.422411 1.382695 1.397811 2.153172 0.000000 6 H 3.399531 2.149752 2.154021 2.449319 1.101929 7 H 3.919722 1.098908 3.409438 4.284972 2.152727 8 H 1.098908 3.919716 2.152913 2.473838 3.408948 9 C 2.898864 2.117977 3.050522 3.904285 2.712941 10 H 3.587959 2.397608 3.350741 4.019666 2.773992 11 H 3.557994 2.391334 3.874277 4.834264 3.401973 12 C 2.119467 2.899673 2.708145 3.432246 3.042227 13 H 2.406284 3.570185 2.758629 3.137828 3.320869 14 H 2.387211 3.577672 3.395753 4.149363 3.876292 15 H 2.676596 1.100820 2.763183 3.849475 2.167792 16 H 1.100772 2.675365 2.167850 3.110959 2.763490 6 7 8 9 10 6 H 0.000000 7 H 2.471210 0.000000 8 H 4.284255 4.999230 0.000000 9 C 3.435220 2.576630 3.681444 0.000000 10 H 3.151042 2.536945 4.360468 1.099489 0.000000 11 H 4.161019 2.612649 4.367548 1.100418 1.858203 12 C 3.887537 3.681716 2.576739 1.383317 2.156523 13 H 3.974467 4.338015 2.556815 2.155557 2.486613 14 H 4.827607 4.389646 2.594018 2.154618 3.100262 15 H 3.110453 1.853519 3.733940 2.367900 3.037141 16 H 3.850402 3.732717 1.853262 2.913423 3.805601 11 12 13 14 15 11 H 0.000000 12 C 2.153955 0.000000 13 H 3.102546 1.099406 0.000000 14 H 2.479723 1.100269 1.858198 0.000000 15 H 2.308411 2.926231 3.806524 3.269229 0.000000 16 H 3.232701 2.373236 3.049848 2.322021 2.100867 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 0.401867 1.409422 0.515578 2 6 0 0.364602 -1.422080 0.508469 3 6 0 1.265109 0.683385 -0.283465 4 1 0 1.860577 1.202975 -1.051460 5 6 0 1.244680 -0.714265 -0.289219 6 1 0 1.818218 -1.245937 -1.065509 7 1 0 0.240296 -2.503912 0.360863 8 1 0 0.305271 2.494879 0.373981 9 6 0 -1.467552 -0.671859 -0.243998 10 1 0 -1.330849 -1.237684 -1.176752 11 1 0 -2.016080 -1.200495 0.550094 12 6 0 -1.442794 0.711142 -0.260161 13 1 0 -1.273196 1.248107 -1.204405 14 1 0 -1.981761 1.278715 0.513122 15 1 0 0.079779 -1.055929 1.506775 16 1 0 0.102269 1.044815 1.510063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3705011 3.8610820 2.4533572 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 142.1847701093 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999081 0.001725 -0.001069 0.042802 Ang= 4.91 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) = 0.111670159068 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 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 0.000036989 0.000606953 -0.000098665 2 6 0.000387657 -0.000769581 -0.000443317 3 6 -0.000040613 0.000674417 0.000164507 4 1 -0.000078090 0.000208248 -0.000032776 5 6 0.000038698 -0.000189194 0.000692281 6 1 -0.000018667 -0.000398209 -0.000316508 7 1 -0.000017167 -0.000058816 0.000178184 8 1 -0.000097036 -0.000012323 0.000016425 9 6 -0.000281406 -0.000138833 -0.000152362 10 1 0.000151666 -0.000103092 -0.000068771 11 1 0.000183320 0.000111148 0.000093016 12 6 -0.000490945 -0.000074181 -0.000140145 13 1 0.000099790 0.000065561 0.000027033 14 1 0.000019605 -0.000047519 -0.000008012 15 1 -0.000033006 0.000083059 -0.000037022 16 1 0.000139205 0.000042361 0.000126134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769581 RMS 0.000258948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175226 RMS 0.000187920 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 18 19 20 21 22 24 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 --- -0.12051 0.00064 0.01061 0.01085 0.01581 Eigenvalues --- 0.01776 0.01881 0.02575 0.02767 0.02877 Eigenvalues --- 0.03287 0.03361 0.03419 0.04240 0.04505 Eigenvalues --- 0.04542 0.04971 0.05231 0.05780 0.06849 Eigenvalues --- 0.07408 0.08095 0.08498 0.10325 0.10576 Eigenvalues --- 0.11671 0.14636 0.14822 0.31230 0.31385 Eigenvalues --- 0.31534 0.31815 0.34038 0.34528 0.38526 Eigenvalues --- 0.38850 0.39797 0.40371 0.46595 0.47376 Eigenvalues --- 0.62035 0.92645 Eigenvectors required to have negative eigenvalues: R3 R7 D20 D6 D42 1 0.62779 0.58347 0.15359 -0.15109 -0.15066 D40 R10 D21 D5 R5 1 0.14103 0.14038 0.13006 -0.12238 -0.11013 RFO step: Lambda0=1.100638739D-06 Lambda=-9.10035892D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03351670 RMS(Int)= 0.00062017 Iteration 2 RMS(Cart)= 0.00076025 RMS(Int)= 0.00020184 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61219 -0.00028 0.00000 -0.00280 -0.00279 2.60940 R2 2.07663 -0.00003 0.00000 0.00003 0.00003 2.07666 R3 4.00521 -0.00042 0.00000 0.00538 0.00538 4.01059 R4 2.08016 -0.00006 0.00000 -0.00018 -0.00018 2.07998 R5 2.61292 -0.00057 0.00000 -0.00514 -0.00501 2.60790 R6 2.07664 -0.00004 0.00000 -0.00001 -0.00001 2.07663 R7 4.00240 -0.00013 0.00000 -0.00007 -0.00015 4.00224 R8 2.08025 -0.00004 0.00000 -0.00013 -0.00013 2.08011 R9 2.08245 -0.00009 0.00000 -0.00067 -0.00067 2.08178 R10 2.64148 -0.00118 0.00000 -0.00170 -0.00157 2.63991 R11 2.08234 -0.00005 0.00000 -0.00059 -0.00059 2.08175 R12 2.07773 0.00003 0.00000 0.00101 0.00101 2.07874 R13 2.07949 -0.00005 0.00000 -0.00081 -0.00081 2.07868 R14 2.61409 -0.00034 0.00000 -0.00115 -0.00127 2.61282 R15 2.07758 0.00007 0.00000 0.00123 0.00123 2.07880 R16 2.07921 0.00002 0.00000 -0.00030 -0.00030 2.07891 A1 2.09349 -0.00002 0.00000 0.00084 0.00092 2.09441 A2 1.73038 0.00024 0.00000 0.00991 0.00958 1.73996 A3 2.11558 0.00004 0.00000 0.00399 0.00397 2.11954 A4 1.77395 -0.00010 0.00000 0.00065 0.00086 1.77481 A5 2.00387 -0.00002 0.00000 -0.00412 -0.00415 1.99971 A6 1.55545 -0.00016 0.00000 -0.01322 -0.01321 1.54224 A7 2.09262 -0.00003 0.00000 0.00450 0.00451 2.09713 A8 1.73586 0.00021 0.00000 -0.00724 -0.00771 1.72814 A9 2.11484 0.00008 0.00000 0.00425 0.00430 2.11913 A10 1.77536 -0.00016 0.00000 -0.00290 -0.00255 1.77281 A11 2.00423 -0.00006 0.00000 -0.00582 -0.00586 1.99838 A12 1.55135 -0.00005 0.00000 0.00289 0.00293 1.55428 A13 2.08593 0.00025 0.00000 0.00594 0.00602 2.09196 A14 2.11580 -0.00008 0.00000 -0.00215 -0.00233 2.11347 A15 2.06744 -0.00016 0.00000 -0.00323 -0.00316 2.06428 A16 2.11622 -0.00003 0.00000 -0.00483 -0.00489 2.11132 A17 2.08371 0.00047 0.00000 0.01399 0.01402 2.09773 A18 2.06886 -0.00041 0.00000 -0.00827 -0.00828 2.06058 A19 1.58235 0.00013 0.00000 0.01489 0.01520 1.59755 A20 1.57546 0.00013 0.00000 -0.00435 -0.00384 1.57162 A21 1.92070 -0.00019 0.00000 -0.00606 -0.00701 1.91368 A22 2.01191 0.00002 0.00000 0.00009 0.00005 2.01196 A23 2.09713 -0.00006 0.00000 -0.00831 -0.00819 2.08894 A24 2.09167 0.00002 0.00000 0.00655 0.00657 2.09824 A25 1.91844 -0.00016 0.00000 0.00125 0.00033 1.91878 A26 1.58997 0.00009 0.00000 -0.01491 -0.01447 1.57550 A27 1.56995 0.00008 0.00000 0.01360 0.01385 1.58380 A28 2.09566 -0.00005 0.00000 -0.00260 -0.00262 2.09304 A29 2.09296 0.00006 0.00000 0.00257 0.00265 2.09560 A30 2.01223 0.00000 0.00000 0.00008 0.00010 2.01234 D1 0.01231 -0.00004 0.00000 -0.00451 -0.00449 0.00782 D2 -2.94745 -0.00013 0.00000 -0.00777 -0.00763 -2.95508 D3 1.91791 -0.00001 0.00000 0.00318 0.00332 1.92123 D4 -1.04185 -0.00009 0.00000 -0.00007 0.00018 -1.04167 D5 -2.71504 -0.00004 0.00000 -0.00553 -0.00559 -2.72063 D6 0.60839 -0.00013 0.00000 -0.00878 -0.00873 0.59966 D7 0.92138 -0.00004 0.00000 -0.05676 -0.05689 0.86449 D8 -1.21989 0.00002 0.00000 -0.04763 -0.04778 -1.26767 D9 3.05099 0.00002 0.00000 -0.04788 -0.04793 3.00306 D10 3.07384 0.00000 0.00000 -0.05216 -0.05219 3.02165 D11 0.93257 0.00006 0.00000 -0.04303 -0.04308 0.88949 D12 -1.07973 0.00006 0.00000 -0.04327 -0.04323 -1.12297 D13 -1.19919 -0.00007 0.00000 -0.05924 -0.05925 -1.25844 D14 2.94273 -0.00001 0.00000 -0.05011 -0.05015 2.89258 D15 0.93042 -0.00001 0.00000 -0.05036 -0.05030 0.88013 D16 2.95280 0.00000 0.00000 0.00332 0.00309 2.95590 D17 -0.00462 -0.00011 0.00000 -0.00144 -0.00154 -0.00616 D18 1.04217 0.00006 0.00000 0.00997 0.00966 1.05183 D19 -1.91526 -0.00005 0.00000 0.00522 0.00503 -1.91022 D20 -0.60643 -0.00003 0.00000 0.01012 0.01008 -0.59636 D21 2.71933 -0.00013 0.00000 0.00536 0.00545 2.72477 D22 1.25427 -0.00013 0.00000 -0.07085 -0.07086 1.18341 D23 -3.01691 -0.00010 0.00000 -0.07066 -0.07072 -3.08762 D24 -0.88581 -0.00007 0.00000 -0.06683 -0.06683 -0.95264 D25 -0.89967 -0.00012 0.00000 -0.07212 -0.07213 -0.97180 D26 1.11234 -0.00010 0.00000 -0.07193 -0.07198 1.04036 D27 -3.03975 -0.00006 0.00000 -0.06809 -0.06810 -3.10784 D28 -2.90941 -0.00004 0.00000 -0.06657 -0.06658 -2.97598 D29 -0.89740 -0.00002 0.00000 -0.06638 -0.06643 -0.96383 D30 1.23370 0.00002 0.00000 -0.06254 -0.06255 1.17115 D31 -0.00519 -0.00001 0.00000 0.01233 0.01234 0.00715 D32 2.95376 0.00018 0.00000 0.01933 0.01917 2.97293 D33 -2.96683 -0.00014 0.00000 0.00818 0.00832 -2.95850 D34 -0.00788 0.00005 0.00000 0.01518 0.01515 0.00727 D35 -0.02123 0.00004 0.00000 0.07244 0.07227 0.05104 D36 1.78513 0.00001 0.00000 0.05313 0.05293 1.83807 D37 -1.80102 0.00002 0.00000 0.05328 0.05330 -1.74772 D38 -1.82025 0.00003 0.00000 0.06199 0.06202 -1.75823 D39 -0.01388 0.00000 0.00000 0.04267 0.04268 0.02880 D40 2.68315 0.00001 0.00000 0.04282 0.04304 2.72619 D41 1.76634 0.00009 0.00000 0.06621 0.06600 1.83234 D42 -2.71048 0.00006 0.00000 0.04689 0.04666 -2.66382 D43 -0.01345 0.00007 0.00000 0.04705 0.04702 0.03358 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.117097 0.001800 NO RMS Displacement 0.033570 0.001200 NO Predicted change in Energy=-4.899855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102558 1.261865 -0.226632 2 6 0 -3.085450 3.905274 -0.216738 3 6 0 -1.795381 2.140336 -1.246746 4 1 0 -1.024671 1.873178 -1.987171 5 6 0 -2.285449 3.448530 -1.244309 6 1 0 -1.883516 4.153903 -1.988929 7 1 0 -3.320111 4.975621 -0.133767 8 1 0 -1.573420 0.301749 -0.150328 9 6 0 -1.738487 3.639301 1.395846 10 1 0 -1.077854 4.431315 1.013317 11 1 0 -2.514195 3.974178 2.100198 12 6 0 -1.294995 2.329932 1.419967 13 1 0 -0.275873 2.089456 1.082801 14 1 0 -1.739582 1.610250 2.123274 15 1 0 -3.799154 3.240613 0.293655 16 1 0 -3.080711 1.286784 0.277438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820246 0.000000 3 C 1.380833 2.416651 0.000000 4 H 2.152914 3.392736 1.101633 0.000000 5 C 2.418806 1.380043 1.396978 2.150149 0.000000 6 H 3.393752 2.155719 2.147803 2.437073 1.101617 7 H 3.909353 1.098905 3.406225 4.281273 2.153098 8 H 1.098923 3.908458 2.152162 2.478812 3.406760 9 C 2.901238 2.117895 3.038655 3.882464 2.702957 10 H 3.554280 2.412509 3.297168 3.943326 2.742449 11 H 3.597253 2.387316 3.883517 4.831094 3.393281 12 C 2.122313 2.892444 2.719869 3.448229 3.054607 13 H 2.395057 3.588833 2.781777 3.167365 3.361684 14 H 2.403161 3.543185 3.411912 4.180429 3.875288 15 H 2.657928 1.100749 2.756547 3.843150 2.167917 16 H 1.100677 2.664718 2.168815 3.114419 2.760670 6 7 8 9 10 6 H 0.000000 7 H 2.486091 0.000000 8 H 4.279686 4.989618 0.000000 9 C 3.426741 2.574296 3.682004 0.000000 10 H 3.120822 2.576778 4.318909 1.100024 0.000000 11 H 4.141379 2.577400 4.408703 1.099989 1.858322 12 C 3.910728 3.676255 2.580092 1.382647 2.151354 13 H 4.035094 4.367765 2.529848 2.153893 2.476349 14 H 4.837469 4.349486 2.628508 2.155504 3.102950 15 H 3.116722 1.849979 3.713211 2.370680 3.056331 16 H 3.845785 3.719398 1.850730 2.930313 3.800136 11 12 13 14 15 11 H 0.000000 12 C 2.157013 0.000000 13 H 3.097960 1.100054 0.000000 14 H 2.487713 1.100110 1.858673 0.000000 15 H 2.335131 2.892875 3.789647 3.201161 0.000000 16 H 3.296284 2.362691 3.026550 2.304424 2.081796 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 0.381445 1.416793 0.504195 2 6 0 0.388130 -1.403379 0.523507 3 6 0 1.251483 0.700618 -0.293819 4 1 0 1.833738 1.218285 -1.072662 5 6 0 1.257945 -0.696290 -0.281456 6 1 0 1.851786 -1.218600 -1.048336 7 1 0 0.280044 -2.489824 0.398822 8 1 0 0.265491 2.499595 0.356797 9 6 0 -1.444988 -0.700070 -0.270543 10 1 0 -1.264056 -1.216960 -1.224556 11 1 0 -1.995790 -1.282931 0.482363 12 6 0 -1.467664 0.681908 -0.234015 13 1 0 -1.332135 1.257651 -1.161523 14 1 0 -2.011368 1.203268 0.567740 15 1 0 0.084386 -1.024864 1.511492 16 1 0 0.089796 1.056905 1.502650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3879165 3.8546509 2.4584650 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 142.2414515770 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000190 0.000263 -0.009615 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) = 0.111723279772 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 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 0.000015162 -0.001446923 0.000303763 2 6 -0.001196918 0.001907125 0.000998561 3 6 0.000401994 -0.001035076 -0.000187046 4 1 0.000064723 -0.000403904 -0.000002419 5 6 0.000587766 0.000010801 -0.001291216 6 1 -0.000405032 0.000743606 0.000303656 7 1 0.000160541 0.000176194 -0.000204571 8 1 0.000155288 0.000009712 0.000067701 9 6 0.000697139 -0.000162448 0.000481936 10 1 -0.000349940 0.000190567 0.000112279 11 1 -0.000370555 -0.000206054 -0.000250429 12 6 0.000688188 0.000406070 0.000147418 13 1 -0.000286409 -0.000120993 -0.000088636 14 1 0.000016547 0.000036351 -0.000110796 15 1 0.000026846 -0.000163209 -0.000025539 16 1 -0.000205339 0.000058182 -0.000254661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907125 RMS 0.000553649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255125 RMS 0.000383414 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 24 25 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 --- -0.11916 0.00154 0.01033 0.01145 0.01579 Eigenvalues --- 0.01762 0.01870 0.02572 0.02765 0.02890 Eigenvalues --- 0.03266 0.03357 0.03452 0.04363 0.04521 Eigenvalues --- 0.04598 0.04942 0.05227 0.05932 0.06849 Eigenvalues --- 0.07352 0.08111 0.08507 0.10309 0.10755 Eigenvalues --- 0.11636 0.14609 0.14917 0.31235 0.31395 Eigenvalues --- 0.31535 0.31819 0.34044 0.34528 0.38542 Eigenvalues --- 0.38850 0.39830 0.40377 0.46692 0.47395 Eigenvalues --- 0.62496 0.92638 Eigenvectors required to have negative eigenvalues: R3 R7 D20 D42 D6 1 -0.62869 -0.58311 -0.15355 0.15182 0.14931 D40 R10 D21 D5 R1 1 -0.14205 -0.13653 -0.13521 0.12418 0.11093 RFO step: Lambda0=2.268502285D-06 Lambda=-1.34301692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02177385 RMS(Int)= 0.00026073 Iteration 2 RMS(Cart)= 0.00031817 RMS(Int)= 0.00008592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60940 0.00071 0.00000 0.00193 0.00193 2.61132 R2 2.07666 0.00007 0.00000 -0.00010 -0.00010 2.07656 R3 4.01059 0.00053 0.00000 -0.00457 -0.00457 4.00602 R4 2.07998 0.00007 0.00000 0.00013 0.00013 2.08011 R5 2.60790 0.00154 0.00000 0.00341 0.00346 2.61136 R6 2.07663 0.00012 0.00000 -0.00006 -0.00006 2.07657 R7 4.00224 0.00029 0.00000 0.00241 0.00237 4.00461 R8 2.08011 0.00007 0.00000 0.00003 0.00003 2.08015 R9 2.08178 0.00014 0.00000 0.00041 0.00041 2.08220 R10 2.63991 0.00226 0.00000 0.00072 0.00077 2.64068 R11 2.08175 0.00012 0.00000 0.00044 0.00044 2.08219 R12 2.07874 -0.00011 0.00000 -0.00075 -0.00075 2.07799 R13 2.07868 0.00004 0.00000 0.00039 0.00039 2.07907 R14 2.61282 0.00037 0.00000 0.00046 0.00041 2.61324 R15 2.07880 -0.00021 0.00000 -0.00084 -0.00084 2.07796 R16 2.07891 -0.00010 0.00000 0.00017 0.00017 2.07907 A1 2.09441 0.00009 0.00000 -0.00002 0.00001 2.09442 A2 1.73996 -0.00049 0.00000 -0.00567 -0.00579 1.73417 A3 2.11954 -0.00012 0.00000 -0.00347 -0.00349 2.11606 A4 1.77481 0.00022 0.00000 -0.00083 -0.00074 1.77406 A5 1.99971 0.00005 0.00000 0.00313 0.00312 2.00283 A6 1.54224 0.00022 0.00000 0.00792 0.00791 1.55016 A7 2.09713 0.00015 0.00000 -0.00254 -0.00254 2.09459 A8 1.72814 -0.00049 0.00000 0.00555 0.00534 1.73348 A9 2.11913 -0.00023 0.00000 -0.00335 -0.00333 2.11581 A10 1.77281 0.00035 0.00000 0.00089 0.00104 1.77385 A11 1.99838 0.00012 0.00000 0.00437 0.00435 2.00273 A12 1.55428 0.00006 0.00000 -0.00274 -0.00272 1.55156 A13 2.09196 -0.00045 0.00000 -0.00399 -0.00395 2.08801 A14 2.11347 0.00017 0.00000 0.00203 0.00195 2.11542 A15 2.06428 0.00026 0.00000 0.00189 0.00192 2.06620 A16 2.11132 0.00010 0.00000 0.00390 0.00388 2.11520 A17 2.09773 -0.00097 0.00000 -0.00977 -0.00976 2.08797 A18 2.06058 0.00085 0.00000 0.00584 0.00584 2.06643 A19 1.59755 -0.00027 0.00000 -0.01094 -0.01081 1.58675 A20 1.57162 -0.00035 0.00000 0.00132 0.00154 1.57315 A21 1.91368 0.00041 0.00000 0.00536 0.00496 1.91865 A22 2.01196 -0.00005 0.00000 -0.00007 -0.00010 2.01186 A23 2.08894 0.00010 0.00000 0.00539 0.00545 2.09440 A24 2.09824 0.00002 0.00000 -0.00375 -0.00374 2.09450 A25 1.91878 0.00048 0.00000 0.00082 0.00044 1.91922 A26 1.57550 -0.00029 0.00000 0.00846 0.00864 1.58414 A27 1.58380 -0.00025 0.00000 -0.00987 -0.00977 1.57403 A28 2.09304 0.00012 0.00000 0.00181 0.00180 2.09484 A29 2.09560 -0.00009 0.00000 -0.00127 -0.00123 2.09437 A30 2.01234 -0.00002 0.00000 -0.00033 -0.00032 2.01202 D1 0.00782 0.00016 0.00000 0.00364 0.00365 0.01147 D2 -2.95508 0.00026 0.00000 0.00390 0.00396 -2.95112 D3 1.92123 0.00015 0.00000 -0.00120 -0.00114 1.92009 D4 -1.04167 0.00024 0.00000 -0.00095 -0.00083 -1.04251 D5 -2.72063 0.00007 0.00000 0.00395 0.00393 -2.71670 D6 0.59966 0.00017 0.00000 0.00421 0.00423 0.60389 D7 0.86449 0.00005 0.00000 0.03621 0.03615 0.90065 D8 -1.26767 -0.00006 0.00000 0.03039 0.03033 -1.23734 D9 3.00306 -0.00003 0.00000 0.03070 0.03067 3.03374 D10 3.02165 0.00006 0.00000 0.03385 0.03384 3.05549 D11 0.88949 -0.00006 0.00000 0.02803 0.02801 0.91750 D12 -1.12297 -0.00003 0.00000 0.02834 0.02836 -1.09461 D13 -1.25844 0.00017 0.00000 0.03870 0.03869 -1.21975 D14 2.89258 0.00006 0.00000 0.03288 0.03287 2.92544 D15 0.88013 0.00008 0.00000 0.03319 0.03321 0.91334 D16 2.95590 -0.00012 0.00000 -0.00473 -0.00483 2.95106 D17 -0.00616 -0.00005 0.00000 -0.00508 -0.00512 -0.01128 D18 1.05183 -0.00027 0.00000 -0.00859 -0.00873 1.04310 D19 -1.91022 -0.00020 0.00000 -0.00895 -0.00901 -1.91924 D20 -0.59636 0.00001 0.00000 -0.00811 -0.00813 -0.60448 D21 2.72477 0.00008 0.00000 -0.00846 -0.00841 2.71636 D22 1.18341 0.00033 0.00000 0.04699 0.04697 1.23038 D23 -3.08762 0.00027 0.00000 0.04681 0.04678 -3.04084 D24 -0.95264 0.00023 0.00000 0.04452 0.04450 -0.90813 D25 -0.97180 0.00023 0.00000 0.04748 0.04747 -0.92433 D26 1.04036 0.00017 0.00000 0.04730 0.04728 1.08764 D27 -3.10784 0.00014 0.00000 0.04501 0.04500 -3.06284 D28 -2.97598 0.00007 0.00000 0.04353 0.04352 -2.93246 D29 -0.96383 0.00001 0.00000 0.04336 0.04334 -0.92049 D30 1.17115 -0.00003 0.00000 0.04106 0.04106 1.21221 D31 0.00715 0.00005 0.00000 -0.00614 -0.00613 0.00102 D32 2.97293 -0.00019 0.00000 -0.00736 -0.00741 2.96551 D33 -2.95850 0.00022 0.00000 -0.00530 -0.00524 -2.96374 D34 0.00727 -0.00002 0.00000 -0.00652 -0.00652 0.00075 D35 0.05104 -0.00002 0.00000 -0.04657 -0.04665 0.00439 D36 1.83807 0.00000 0.00000 -0.03449 -0.03457 1.80350 D37 -1.74772 0.00002 0.00000 -0.03403 -0.03402 -1.78175 D38 -1.75823 -0.00001 0.00000 -0.03916 -0.03915 -1.79738 D39 0.02880 0.00001 0.00000 -0.02708 -0.02708 0.00172 D40 2.72619 0.00003 0.00000 -0.02662 -0.02653 2.69966 D41 1.83234 -0.00017 0.00000 -0.04314 -0.04323 1.78911 D42 -2.66382 -0.00015 0.00000 -0.03106 -0.03116 -2.69497 D43 0.03358 -0.00013 0.00000 -0.03060 -0.03061 0.00297 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.074381 0.001800 NO RMS Displacement 0.021757 0.001200 NO Predicted change in Energy=-6.872903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109083 1.258708 -0.218622 2 6 0 -3.077903 3.916649 -0.222190 3 6 0 -1.800646 2.131690 -1.244432 4 1 0 -1.035096 1.852230 -1.985992 5 6 0 -2.279640 3.444416 -1.246567 6 1 0 -1.873856 4.149089 -1.990104 7 1 0 -3.296215 4.990928 -0.146112 8 1 0 -1.584218 0.296543 -0.139455 9 6 0 -1.750618 3.633974 1.405448 10 1 0 -1.107482 4.450081 1.045560 11 1 0 -2.542826 3.934846 2.107098 12 6 0 -1.280255 2.333567 1.409773 13 1 0 -0.262600 2.115359 1.054940 14 1 0 -1.700221 1.599042 2.113007 15 1 0 -3.803914 3.261924 0.283704 16 1 0 -3.086832 1.293240 0.285820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829006 0.000000 3 C 1.381853 2.421248 0.000000 4 H 2.151584 3.397924 1.101852 0.000000 5 C 2.421380 1.381875 1.397386 2.151905 0.000000 6 H 3.398204 2.151576 2.152043 2.445220 1.101849 7 H 3.917143 1.098874 3.408560 4.283603 2.153167 8 H 1.098869 3.917028 2.153040 2.476166 3.408580 9 C 2.899654 2.119150 3.046511 3.897237 2.710901 10 H 3.575784 2.402977 3.331588 3.993042 2.763904 11 H 3.571950 2.390025 3.877494 4.833625 3.399539 12 C 2.119894 2.898446 2.712263 3.438461 3.047770 13 H 2.401107 3.577938 2.766400 3.148532 3.336432 14 H 2.391546 3.566855 3.400911 4.160323 3.876580 15 H 2.671640 1.100766 2.761469 3.847741 2.167590 16 H 1.100749 2.672158 2.167705 3.111788 2.761762 6 7 8 9 10 6 H 0.000000 7 H 2.476309 0.000000 8 H 4.283796 4.996823 0.000000 9 C 3.436613 2.576342 3.681421 0.000000 10 H 3.145343 2.550128 4.345506 1.099625 0.000000 11 H 4.156981 2.599973 4.382144 1.100196 1.858103 12 C 3.899699 3.680550 2.577203 1.382866 2.154561 13 H 4.000563 4.349052 2.545849 2.154819 2.482910 14 H 4.834089 4.376724 2.604524 2.155024 3.101485 15 H 3.111654 1.852554 3.728217 2.369126 3.043500 16 H 3.847989 3.728714 1.852596 2.918574 3.802721 11 12 13 14 15 11 H 0.000000 12 C 2.155097 0.000000 13 H 3.101130 1.099610 0.000000 14 H 2.483143 1.100199 1.858183 0.000000 15 H 2.316880 2.915259 3.801358 3.246082 0.000000 16 H 3.254394 2.368391 3.040348 2.314048 2.095215 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 0.385308 1.414712 0.511314 2 6 0 0.382283 -1.414292 0.512967 3 6 0 1.255662 0.697453 -0.287148 4 1 0 1.843893 1.220170 -1.058398 5 6 0 1.254635 -0.699932 -0.285950 6 1 0 1.842602 -1.225048 -1.055769 7 1 0 0.269913 -2.498242 0.371724 8 1 0 0.274727 2.498577 0.368062 9 6 0 -1.456056 -0.690597 -0.253566 10 1 0 -1.299667 -1.238279 -1.194184 11 1 0 -2.001535 -1.242652 0.526255 12 6 0 -1.456348 0.692265 -0.250477 13 1 0 -1.301849 1.244624 -1.188652 14 1 0 -1.999779 1.240481 0.533474 15 1 0 0.087965 -1.046251 1.507759 16 1 0 0.090823 1.048962 1.506881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760255 3.8579862 2.4536811 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 142.1966664750 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000264 -0.000114 0.003060 Ang= -0.35 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) = 0.111654998743 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0052 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 -0.000057719 0.000064471 -0.000099439 2 6 -0.000018178 -0.000058505 -0.000092206 3 6 0.000043233 -0.000196053 0.000039832 4 1 0.000003555 -0.000002465 -0.000010543 5 6 -0.000057161 0.000179619 0.000050744 6 1 0.000019511 -0.000006663 -0.000003025 7 1 0.000005118 0.000001037 -0.000011662 8 1 -0.000001438 0.000001860 0.000009441 9 6 0.000046766 -0.000060251 0.000056809 10 1 -0.000000903 0.000013948 -0.000009987 11 1 -0.000024747 -0.000016562 0.000006963 12 6 0.000015332 0.000051042 0.000002757 13 1 0.000020016 0.000019687 0.000005059 14 1 0.000008756 0.000010364 0.000017429 15 1 0.000008444 0.000008982 0.000038939 16 1 -0.000010585 -0.000010512 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196053 RMS 0.000051391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119413 RMS 0.000021919 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 18 19 20 21 22 24 25 26 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 --- -0.11955 0.00155 0.01089 0.01184 0.01563 Eigenvalues --- 0.01761 0.01880 0.02574 0.02768 0.02903 Eigenvalues --- 0.03266 0.03358 0.03481 0.04459 0.04529 Eigenvalues --- 0.04656 0.04944 0.05222 0.06046 0.06851 Eigenvalues --- 0.07329 0.08132 0.08510 0.10314 0.10780 Eigenvalues --- 0.11600 0.14648 0.15007 0.31239 0.31404 Eigenvalues --- 0.31535 0.31827 0.34050 0.34529 0.38571 Eigenvalues --- 0.38850 0.39895 0.40376 0.46844 0.47403 Eigenvalues --- 0.62489 0.92754 Eigenvectors required to have negative eigenvalues: R3 R7 D42 D6 D20 1 -0.62866 -0.58144 0.15410 0.15320 -0.15024 D40 R10 D21 D5 R14 1 -0.14354 -0.13639 -0.13139 0.12870 0.11030 RFO step: Lambda0=9.079532475D-08 Lambda=-9.24527829D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229876 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 -0.00008 0.00000 -0.00010 -0.00010 2.61123 R2 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R3 4.00602 0.00007 0.00000 -0.00101 -0.00101 4.00501 R4 2.08011 0.00001 0.00000 0.00002 0.00002 2.08014 R5 2.61136 -0.00005 0.00000 -0.00015 -0.00015 2.61121 R6 2.07657 0.00000 0.00000 0.00004 0.00004 2.07661 R7 4.00461 0.00004 0.00000 0.00001 0.00001 4.00462 R8 2.08015 0.00001 0.00000 0.00000 0.00000 2.08014 R9 2.08220 0.00001 0.00000 -0.00002 -0.00002 2.08218 R10 2.64068 0.00012 0.00000 0.00021 0.00021 2.64088 R11 2.08219 0.00000 0.00000 0.00000 0.00000 2.08220 R12 2.07799 0.00001 0.00000 0.00004 0.00004 2.07803 R13 2.07907 0.00002 0.00000 0.00008 0.00008 2.07914 R14 2.61324 -0.00005 0.00000 0.00008 0.00008 2.61332 R15 2.07796 0.00001 0.00000 0.00007 0.00007 2.07804 R16 2.07907 0.00000 0.00000 0.00005 0.00005 2.07913 A1 2.09442 -0.00001 0.00000 -0.00005 -0.00005 2.09437 A2 1.73417 0.00001 0.00000 -0.00048 -0.00048 1.73369 A3 2.11606 0.00002 0.00000 0.00018 0.00018 2.11623 A4 1.77406 -0.00001 0.00000 -0.00023 -0.00023 1.77383 A5 2.00283 0.00000 0.00000 -0.00021 -0.00021 2.00262 A6 1.55016 0.00001 0.00000 0.00100 0.00100 1.55115 A7 2.09459 -0.00001 0.00000 -0.00030 -0.00030 2.09429 A8 1.73348 0.00001 0.00000 0.00046 0.00046 1.73394 A9 2.11581 0.00002 0.00000 0.00043 0.00043 2.11624 A10 1.77385 0.00000 0.00000 -0.00003 -0.00002 1.77383 A11 2.00273 0.00000 0.00000 -0.00014 -0.00014 2.00259 A12 1.55156 -0.00002 0.00000 -0.00042 -0.00042 1.55114 A13 2.08801 0.00001 0.00000 0.00032 0.00032 2.08833 A14 2.11542 -0.00002 0.00000 -0.00040 -0.00040 2.11502 A15 2.06620 0.00001 0.00000 0.00008 0.00008 2.06628 A16 2.11520 -0.00002 0.00000 -0.00016 -0.00016 2.11504 A17 2.08797 0.00003 0.00000 0.00045 0.00045 2.08842 A18 2.06643 0.00000 0.00000 -0.00025 -0.00025 2.06617 A19 1.58675 -0.00001 0.00000 -0.00097 -0.00097 1.58578 A20 1.57315 0.00000 0.00000 0.00087 0.00087 1.57402 A21 1.91865 0.00001 0.00000 0.00020 0.00020 1.91885 A22 2.01186 0.00001 0.00000 0.00014 0.00014 2.01200 A23 2.09440 0.00001 0.00000 0.00014 0.00014 2.09454 A24 2.09450 -0.00001 0.00000 -0.00031 -0.00031 2.09419 A25 1.91922 -0.00001 0.00000 -0.00044 -0.00044 1.91878 A26 1.58414 0.00002 0.00000 0.00178 0.00178 1.58592 A27 1.57403 0.00001 0.00000 -0.00019 -0.00019 1.57384 A28 2.09484 0.00000 0.00000 -0.00035 -0.00035 2.09449 A29 2.09437 -0.00002 0.00000 -0.00013 -0.00013 2.09424 A30 2.01202 0.00001 0.00000 0.00002 0.00002 2.01204 D1 0.01147 0.00000 0.00000 -0.00002 -0.00002 0.01146 D2 -2.95112 0.00000 0.00000 -0.00001 -0.00001 -2.95113 D3 1.92009 -0.00001 0.00000 -0.00064 -0.00064 1.91945 D4 -1.04251 -0.00001 0.00000 -0.00063 -0.00063 -1.04314 D5 -2.71670 0.00001 0.00000 0.00029 0.00028 -2.71642 D6 0.60389 0.00001 0.00000 0.00029 0.00029 0.60418 D7 0.90065 0.00003 0.00000 0.00466 0.00466 0.90531 D8 -1.23734 0.00002 0.00000 0.00436 0.00436 -1.23298 D9 3.03374 0.00002 0.00000 0.00433 0.00433 3.03806 D10 3.05549 0.00002 0.00000 0.00435 0.00435 3.05984 D11 0.91750 0.00001 0.00000 0.00406 0.00406 0.92155 D12 -1.09461 0.00000 0.00000 0.00402 0.00402 -1.09059 D13 -1.21975 0.00001 0.00000 0.00433 0.00433 -1.21541 D14 2.92544 0.00000 0.00000 0.00404 0.00404 2.92948 D15 0.91334 0.00000 0.00000 0.00400 0.00400 0.91734 D16 2.95106 0.00001 0.00000 0.00018 0.00018 2.95124 D17 -0.01128 0.00000 0.00000 -0.00002 -0.00002 -0.01130 D18 1.04310 0.00001 0.00000 0.00002 0.00001 1.04312 D19 -1.91924 0.00001 0.00000 -0.00019 -0.00019 -1.91942 D20 -0.60448 0.00002 0.00000 0.00013 0.00013 -0.60435 D21 2.71636 0.00002 0.00000 -0.00007 -0.00007 2.71629 D22 1.23038 -0.00001 0.00000 0.00363 0.00363 1.23401 D23 -3.04084 0.00000 0.00000 0.00378 0.00378 -3.03707 D24 -0.90813 -0.00001 0.00000 0.00386 0.00386 -0.90428 D25 -0.92433 0.00001 0.00000 0.00380 0.00380 -0.92053 D26 1.08764 0.00001 0.00000 0.00394 0.00394 1.09158 D27 -3.06284 0.00000 0.00000 0.00402 0.00402 -3.05882 D28 -2.93246 0.00001 0.00000 0.00403 0.00403 -2.92843 D29 -0.92049 0.00002 0.00000 0.00417 0.00417 -0.91632 D30 1.21221 0.00001 0.00000 0.00426 0.00426 1.21647 D31 0.00102 0.00000 0.00000 -0.00109 -0.00109 -0.00006 D32 2.96551 0.00000 0.00000 -0.00081 -0.00082 2.96470 D33 -2.96374 0.00000 0.00000 -0.00110 -0.00110 -2.96485 D34 0.00075 0.00000 0.00000 -0.00083 -0.00083 -0.00008 D35 0.00439 -0.00001 0.00000 -0.00501 -0.00501 -0.00061 D36 1.80350 0.00001 0.00000 -0.00323 -0.00323 1.80027 D37 -1.78175 -0.00001 0.00000 -0.00440 -0.00440 -1.78615 D38 -1.79738 0.00000 0.00000 -0.00399 -0.00399 -1.80138 D39 0.00172 0.00001 0.00000 -0.00222 -0.00222 -0.00050 D40 2.69966 0.00000 0.00000 -0.00339 -0.00339 2.69627 D41 1.78911 -0.00001 0.00000 -0.00393 -0.00393 1.78517 D42 -2.69497 0.00000 0.00000 -0.00216 -0.00216 -2.69713 D43 0.00297 -0.00001 0.00000 -0.00333 -0.00333 -0.00036 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008978 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-4.168489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110323 1.259082 -0.217850 2 6 0 -3.077219 3.917053 -0.222880 3 6 0 -1.800984 2.130976 -1.244246 4 1 0 -1.035920 1.850417 -1.985877 5 6 0 -2.278700 3.444283 -1.246704 6 1 0 -1.871665 4.148305 -1.990177 7 1 0 -3.294560 4.991573 -0.147149 8 1 0 -1.586572 0.296334 -0.138162 9 6 0 -1.752024 3.633279 1.406277 10 1 0 -1.110541 4.451618 1.048450 11 1 0 -2.545429 3.930753 2.108086 12 6 0 -1.278747 2.333879 1.408489 13 1 0 -0.260991 2.118707 1.051970 14 1 0 -1.695470 1.597984 2.112264 15 1 0 -3.804237 3.263241 0.282747 16 1 0 -3.088021 1.294800 0.286636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828378 0.000000 3 C 1.381803 2.421164 0.000000 4 H 2.151729 3.397947 1.101841 0.000000 5 C 2.421156 1.381795 1.397496 2.152043 0.000000 6 H 3.397898 2.151784 2.151982 2.445154 1.101852 7 H 3.916491 1.098893 3.408431 4.283601 2.152928 8 H 1.098885 3.916480 2.152975 2.476376 3.408443 9 C 2.898789 2.119156 3.047061 3.898475 2.711349 10 H 3.577061 2.402054 3.334448 3.997368 2.765330 11 H 3.568911 2.390898 3.877051 4.833938 3.400355 12 C 2.119360 2.898674 2.711255 3.437211 3.046794 13 H 2.402379 3.576371 2.764839 3.146587 3.333497 14 H 2.390897 3.569343 3.400202 4.158544 3.877066 15 H 2.671441 1.100765 2.761657 3.847896 2.167777 16 H 1.100761 2.671318 2.167776 3.111936 2.761596 6 7 8 9 10 6 H 0.000000 7 H 2.476385 0.000000 8 H 4.283563 4.996256 0.000000 9 C 3.437364 2.576337 3.680743 0.000000 10 H 3.147152 2.547734 4.347532 1.099645 0.000000 11 H 4.158972 2.602426 4.378818 1.100236 1.858234 12 C 3.898028 3.680604 2.576524 1.382908 2.154701 13 H 3.996023 4.346698 2.548455 2.154679 2.482785 14 H 4.833757 4.379325 2.602032 2.155004 3.101140 15 H 3.111970 1.852488 3.727967 2.368718 3.042127 16 H 3.847843 3.727863 1.852495 2.916671 3.802142 11 12 13 14 15 11 H 0.000000 12 C 2.154978 0.000000 13 H 3.101218 1.099650 0.000000 14 H 2.482793 1.100227 1.858253 0.000000 15 H 2.315607 2.917038 3.802138 3.250710 0.000000 16 H 3.249667 2.368906 3.042476 2.316039 2.094694 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 0.384878 1.413889 0.512395 2 6 0 0.382601 -1.414488 0.512179 3 6 0 1.255644 0.697809 -0.286590 4 1 0 1.844192 1.221273 -1.057077 5 6 0 1.254486 -0.699686 -0.286716 6 1 0 1.842143 -1.223880 -1.057402 7 1 0 0.270247 -2.498333 0.369972 8 1 0 0.274173 2.497921 0.370384 9 6 0 -1.456623 -0.690349 -0.251824 10 1 0 -1.302119 -1.240779 -1.191172 11 1 0 -2.001816 -1.239504 0.530297 12 6 0 -1.455390 0.692558 -0.252316 13 1 0 -1.299432 1.242004 -1.192006 14 1 0 -1.999865 1.243288 0.529185 15 1 0 0.088702 -1.047543 1.507497 16 1 0 0.090197 1.047151 1.507554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766158 3.8582975 2.4541926 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 142.2001560008 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000007 0.000033 Ang= -0.01 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) = 0.111654673162 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0052 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 0.000010541 -0.000048757 0.000041685 2 6 -0.000045871 0.000057739 0.000036369 3 6 -0.000002514 0.000038512 -0.000042171 4 1 0.000005535 -0.000006401 0.000007333 5 6 0.000045478 -0.000043240 -0.000066048 6 1 -0.000009617 0.000012098 0.000014725 7 1 -0.000005664 0.000003313 0.000003682 8 1 -0.000001708 -0.000006410 -0.000001056 9 6 0.000002406 0.000004923 0.000014645 10 1 -0.000006938 -0.000002645 -0.000003538 11 1 0.000007841 0.000000990 -0.000007887 12 6 0.000005303 -0.000004949 0.000007130 13 1 -0.000011728 -0.000005776 0.000003040 14 1 0.000000645 0.000000645 -0.000013404 15 1 0.000004731 -0.000006758 0.000000916 16 1 0.000001560 0.000006715 0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066048 RMS 0.000022489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071292 RMS 0.000011466 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 18 19 20 21 22 24 25 26 27 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 --- -0.11946 0.00155 0.01096 0.01166 0.01552 Eigenvalues --- 0.01786 0.01882 0.02573 0.02766 0.02903 Eigenvalues --- 0.03263 0.03357 0.03481 0.04456 0.04529 Eigenvalues --- 0.04657 0.04947 0.05231 0.06051 0.06854 Eigenvalues --- 0.07329 0.08134 0.08520 0.10317 0.10855 Eigenvalues --- 0.11592 0.14652 0.15010 0.31239 0.31408 Eigenvalues --- 0.31535 0.31828 0.34052 0.34529 0.38572 Eigenvalues --- 0.38850 0.39903 0.40376 0.46866 0.47404 Eigenvalues --- 0.62535 0.92661 Eigenvectors required to have negative eigenvalues: R3 R7 D42 D6 D20 1 -0.62649 -0.58378 0.15422 0.15377 -0.15036 D40 R10 D21 D5 R14 1 -0.14368 -0.13539 -0.13081 0.12873 0.11110 RFO step: Lambda0=6.425320276D-10 Lambda=-6.50941246D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022906 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00006 0.00000 0.00014 0.00014 2.61137 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 4.00501 -0.00001 0.00000 -0.00024 -0.00024 4.00477 R4 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R5 2.61121 0.00007 0.00000 0.00015 0.00015 2.61137 R6 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R7 4.00462 0.00001 0.00000 0.00026 0.00026 4.00489 R8 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.64088 0.00001 0.00000 -0.00005 -0.00005 2.64084 R11 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R12 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R13 2.07914 -0.00001 0.00000 -0.00005 -0.00005 2.07910 R14 2.61332 0.00002 0.00000 0.00000 0.00000 2.61332 R15 2.07804 -0.00001 0.00000 -0.00003 -0.00003 2.07801 R16 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 A1 2.09437 0.00000 0.00000 0.00003 0.00003 2.09440 A2 1.73369 -0.00001 0.00000 0.00010 0.00010 1.73379 A3 2.11623 0.00000 0.00000 -0.00011 -0.00011 2.11613 A4 1.77383 0.00001 0.00000 0.00012 0.00012 1.77396 A5 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A6 1.55115 0.00000 0.00000 -0.00011 -0.00011 1.55104 A7 2.09429 0.00001 0.00000 0.00011 0.00011 2.09440 A8 1.73394 -0.00001 0.00000 -0.00014 -0.00014 1.73381 A9 2.11624 0.00000 0.00000 -0.00012 -0.00012 2.11612 A10 1.77383 0.00001 0.00000 0.00011 0.00011 1.77394 A11 2.00259 0.00000 0.00000 0.00006 0.00006 2.00266 A12 1.55114 0.00000 0.00000 -0.00012 -0.00012 1.55103 A13 2.08833 -0.00001 0.00000 -0.00015 -0.00015 2.08818 A14 2.11502 0.00000 0.00000 0.00006 0.00006 2.11508 A15 2.06628 0.00001 0.00000 0.00008 0.00008 2.06636 A16 2.11504 0.00000 0.00000 0.00004 0.00004 2.11508 A17 2.08842 -0.00002 0.00000 -0.00027 -0.00027 2.08815 A18 2.06617 0.00002 0.00000 0.00021 0.00021 2.06638 A19 1.58578 -0.00001 0.00000 -0.00004 -0.00004 1.58574 A20 1.57402 -0.00001 0.00000 -0.00013 -0.00013 1.57389 A21 1.91885 0.00001 0.00000 0.00000 0.00000 1.91885 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 2.09454 0.00000 0.00000 0.00001 0.00001 2.09454 A24 2.09419 0.00000 0.00000 0.00007 0.00007 2.09426 A25 1.91878 0.00001 0.00000 0.00008 0.00008 1.91886 A26 1.58592 -0.00001 0.00000 -0.00014 -0.00014 1.58579 A27 1.57384 -0.00001 0.00000 -0.00003 -0.00003 1.57381 A28 2.09449 0.00000 0.00000 0.00006 0.00006 2.09456 A29 2.09424 0.00000 0.00000 0.00002 0.00002 2.09426 A30 2.01204 0.00000 0.00000 -0.00005 -0.00005 2.01198 D1 0.01146 0.00000 0.00000 -0.00026 -0.00026 0.01119 D2 -2.95113 0.00000 0.00000 -0.00015 -0.00015 -2.95128 D3 1.91945 0.00000 0.00000 -0.00004 -0.00004 1.91941 D4 -1.04314 0.00001 0.00000 0.00007 0.00007 -1.04307 D5 -2.71642 -0.00001 0.00000 -0.00013 -0.00013 -2.71655 D6 0.60418 0.00000 0.00000 -0.00002 -0.00002 0.60416 D7 0.90531 0.00000 0.00000 -0.00044 -0.00044 0.90487 D8 -1.23298 -0.00001 0.00000 -0.00047 -0.00047 -1.23345 D9 3.03806 0.00000 0.00000 -0.00041 -0.00041 3.03765 D10 3.05984 0.00000 0.00000 -0.00033 -0.00033 3.05951 D11 0.92155 0.00000 0.00000 -0.00036 -0.00036 0.92119 D12 -1.09059 0.00000 0.00000 -0.00030 -0.00030 -1.09090 D13 -1.21541 0.00000 0.00000 -0.00031 -0.00031 -1.21573 D14 2.92948 0.00000 0.00000 -0.00035 -0.00035 2.92914 D15 0.91734 0.00000 0.00000 -0.00029 -0.00029 0.91705 D16 2.95124 0.00000 0.00000 0.00002 0.00002 2.95126 D17 -0.01130 0.00000 0.00000 0.00012 0.00012 -0.01118 D18 1.04312 -0.00001 0.00000 -0.00006 -0.00006 1.04306 D19 -1.91942 -0.00001 0.00000 0.00003 0.00003 -1.91939 D20 -0.60435 0.00000 0.00000 0.00018 0.00018 -0.60416 D21 2.71629 0.00000 0.00000 0.00028 0.00028 2.71657 D22 1.23401 0.00000 0.00000 -0.00031 -0.00031 1.23370 D23 -3.03707 0.00000 0.00000 -0.00032 -0.00032 -3.03739 D24 -0.90428 0.00000 0.00000 -0.00030 -0.00030 -0.90458 D25 -0.92053 0.00000 0.00000 -0.00041 -0.00041 -0.92094 D26 1.09158 0.00000 0.00000 -0.00042 -0.00042 1.09115 D27 -3.05882 0.00000 0.00000 -0.00040 -0.00040 -3.05922 D28 -2.92843 0.00000 0.00000 -0.00046 -0.00046 -2.92889 D29 -0.91632 0.00000 0.00000 -0.00047 -0.00047 -0.91679 D30 1.21647 0.00000 0.00000 -0.00045 -0.00045 1.21602 D31 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D32 2.96470 -0.00001 0.00000 -0.00014 -0.00014 2.96456 D33 -2.96485 0.00001 0.00000 0.00014 0.00014 -2.96471 D34 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D35 -0.00061 0.00000 0.00000 0.00044 0.00044 -0.00018 D36 1.80027 0.00000 0.00000 0.00036 0.00036 1.80062 D37 -1.78615 0.00000 0.00000 0.00041 0.00041 -1.78574 D38 -1.80138 0.00000 0.00000 0.00048 0.00048 -1.80089 D39 -0.00050 0.00000 0.00000 0.00040 0.00040 -0.00010 D40 2.69627 0.00000 0.00000 0.00046 0.00046 2.69673 D41 1.78517 0.00000 0.00000 0.00031 0.00031 1.78548 D42 -2.69713 0.00000 0.00000 0.00023 0.00023 -2.69691 D43 -0.00036 0.00000 0.00000 0.00028 0.00028 -0.00008 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-3.222598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,12) 2.1194 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3818 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,9) 2.1192 -DE/DX = 0.0 ! ! R8 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1019 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0997 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9985 -DE/DX = 0.0 ! ! A2 A(3,1,12) 99.3328 -DE/DX = 0.0 ! ! A3 A(3,1,16) 121.2513 -DE/DX = 0.0 ! ! A4 A(8,1,12) 101.6332 -DE/DX = 0.0 ! ! A5 A(8,1,16) 114.7417 -DE/DX = 0.0 ! ! A6 A(12,1,16) 88.8745 -DE/DX = 0.0 ! ! A7 A(5,2,7) 119.9941 -DE/DX = 0.0 ! ! A8 A(5,2,9) 99.3476 -DE/DX = 0.0 ! ! A9 A(5,2,15) 121.2516 -DE/DX = 0.0 ! ! A10 A(7,2,9) 101.6328 -DE/DX = 0.0 ! ! A11 A(7,2,15) 114.7402 -DE/DX = 0.0 ! ! A12 A(9,2,15) 88.874 -DE/DX = 0.0 ! ! A13 A(1,3,4) 119.6526 -DE/DX = 0.0 ! ! A14 A(1,3,5) 121.1816 -DE/DX = 0.0 ! ! A15 A(4,3,5) 118.3893 -DE/DX = 0.0 ! ! A16 A(2,5,3) 121.1828 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.6575 -DE/DX = 0.0 ! ! A18 A(3,5,6) 118.3829 -DE/DX = 0.0 ! ! A19 A(2,9,10) 90.8584 -DE/DX = 0.0 ! ! A20 A(2,9,11) 90.1849 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.9418 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2791 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0081 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.988 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.9378 -DE/DX = 0.0 ! ! A26 A(1,12,13) 90.8668 -DE/DX = 0.0 ! ! A27 A(1,12,14) 90.1745 -DE/DX = 0.0 ! ! A28 A(9,12,13) 120.0056 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.9911 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2812 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 0.6564 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -169.0871 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 109.9762 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -59.7673 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -155.6394 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 34.6171 -DE/DX = 0.0 ! ! D7 D(3,1,12,9) 51.8703 -DE/DX = 0.0 ! ! D8 D(3,1,12,13) -70.6445 -DE/DX = 0.0 ! ! D9 D(3,1,12,14) 174.0681 -DE/DX = 0.0 ! ! D10 D(8,1,12,9) 175.316 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 52.8011 -DE/DX = 0.0 ! ! D12 D(8,1,12,14) -62.4863 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -69.6381 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 167.847 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 52.5596 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) 169.0938 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -0.6474 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 59.7664 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -109.9749 -DE/DX = 0.0 ! ! D20 D(15,2,5,3) -34.6267 -DE/DX = 0.0 ! ! D21 D(15,2,5,6) 155.6321 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) 70.7036 -DE/DX = 0.0 ! ! D23 D(5,2,9,11) -174.0111 -DE/DX = 0.0 ! ! D24 D(5,2,9,12) -51.8113 -DE/DX = 0.0 ! ! D25 D(7,2,9,10) -52.7424 -DE/DX = 0.0 ! ! D26 D(7,2,9,11) 62.5429 -DE/DX = 0.0 ! ! D27 D(7,2,9,12) -175.2573 -DE/DX = 0.0 ! ! D28 D(15,2,9,10) -167.7866 -DE/DX = 0.0 ! ! D29 D(15,2,9,11) -52.5013 -DE/DX = 0.0 ! ! D30 D(15,2,9,12) 69.6985 -DE/DX = 0.0 ! ! D31 D(1,3,5,2) -0.0036 -DE/DX = 0.0 ! ! D32 D(1,3,5,6) 169.8648 -DE/DX = 0.0 ! ! D33 D(4,3,5,2) -169.8732 -DE/DX = 0.0 ! ! D34 D(4,3,5,6) -0.0048 -DE/DX = 0.0 ! ! D35 D(2,9,12,1) -0.0352 -DE/DX = 0.0 ! ! D36 D(2,9,12,13) 103.1476 -DE/DX = 0.0 ! ! D37 D(2,9,12,14) -102.3389 -DE/DX = 0.0 ! ! D38 D(10,9,12,1) -103.2113 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0285 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.485 -DE/DX = 0.0 ! ! D41 D(11,9,12,1) 102.2828 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5344 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110323 1.259082 -0.217850 2 6 0 -3.077219 3.917053 -0.222880 3 6 0 -1.800984 2.130976 -1.244246 4 1 0 -1.035920 1.850417 -1.985877 5 6 0 -2.278700 3.444283 -1.246704 6 1 0 -1.871665 4.148305 -1.990177 7 1 0 -3.294560 4.991573 -0.147149 8 1 0 -1.586572 0.296334 -0.138162 9 6 0 -1.752024 3.633279 1.406277 10 1 0 -1.110541 4.451618 1.048450 11 1 0 -2.545429 3.930753 2.108086 12 6 0 -1.278747 2.333879 1.408489 13 1 0 -0.260991 2.118707 1.051970 14 1 0 -1.695470 1.597984 2.112264 15 1 0 -3.804237 3.263241 0.282747 16 1 0 -3.088021 1.294800 0.286636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828378 0.000000 3 C 1.381803 2.421164 0.000000 4 H 2.151729 3.397947 1.101841 0.000000 5 C 2.421156 1.381795 1.397496 2.152043 0.000000 6 H 3.397898 2.151784 2.151982 2.445154 1.101852 7 H 3.916491 1.098893 3.408431 4.283601 2.152928 8 H 1.098885 3.916480 2.152975 2.476376 3.408443 9 C 2.898789 2.119156 3.047061 3.898475 2.711349 10 H 3.577061 2.402054 3.334448 3.997368 2.765330 11 H 3.568911 2.390898 3.877051 4.833938 3.400355 12 C 2.119360 2.898674 2.711255 3.437211 3.046794 13 H 2.402379 3.576371 2.764839 3.146587 3.333497 14 H 2.390897 3.569343 3.400202 4.158544 3.877066 15 H 2.671441 1.100765 2.761657 3.847896 2.167777 16 H 1.100761 2.671318 2.167776 3.111936 2.761596 6 7 8 9 10 6 H 0.000000 7 H 2.476385 0.000000 8 H 4.283563 4.996256 0.000000 9 C 3.437364 2.576337 3.680743 0.000000 10 H 3.147152 2.547734 4.347532 1.099645 0.000000 11 H 4.158972 2.602426 4.378818 1.100236 1.858234 12 C 3.898028 3.680604 2.576524 1.382908 2.154701 13 H 3.996023 4.346698 2.548455 2.154679 2.482785 14 H 4.833757 4.379325 2.602032 2.155004 3.101140 15 H 3.111970 1.852488 3.727967 2.368718 3.042127 16 H 3.847843 3.727863 1.852495 2.916671 3.802142 11 12 13 14 15 11 H 0.000000 12 C 2.154978 0.000000 13 H 3.101218 1.099650 0.000000 14 H 2.482793 1.100227 1.858253 0.000000 15 H 2.315607 2.917038 3.802138 3.250710 0.000000 16 H 3.249667 2.368906 3.042476 2.316039 2.094694 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 0.384878 1.413889 0.512395 2 6 0 0.382601 -1.414488 0.512179 3 6 0 1.255644 0.697809 -0.286590 4 1 0 1.844192 1.221273 -1.057077 5 6 0 1.254486 -0.699686 -0.286716 6 1 0 1.842143 -1.223880 -1.057402 7 1 0 0.270247 -2.498333 0.369972 8 1 0 0.274173 2.497921 0.370384 9 6 0 -1.456623 -0.690349 -0.251824 10 1 0 -1.302119 -1.240779 -1.191172 11 1 0 -2.001816 -1.239504 0.530297 12 6 0 -1.455390 0.692558 -0.252316 13 1 0 -1.299432 1.242004 -1.192006 14 1 0 -1.999865 1.243288 0.529185 15 1 0 0.088702 -1.047543 1.507497 16 1 0 0.090197 1.047151 1.507554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766158 3.8582975 2.4541926 ********************************************************************** 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 -- -1.36478 -1.17080 -1.10553 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165116 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165147 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897634 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897624 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891993 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892000 0.000000 0.000000 0.000000 14 H 0.000000 0.895366 0.000000 0.000000 15 H 0.000000 0.000000 0.890063 0.000000 16 H 0.000000 0.000000 0.000000 0.890063 Mulliken charges: 1 1 C -0.169139 2 C -0.169111 3 C -0.165116 4 H 0.121464 5 C -0.165147 6 H 0.121464 7 H 0.102366 8 H 0.102376 9 C -0.212139 10 H 0.108007 11 H 0.104610 12 C -0.212144 13 H 0.108000 14 H 0.104634 15 H 0.109937 16 H 0.109937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 2 C 0.043193 3 C -0.043652 5 C -0.043682 9 C 0.000478 12 C 0.000490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0005 Z= 0.1266 Tot= 0.5605 N-N= 1.422001560008D+02 E-N=-2.403678577440D+02 KE=-2.140092869352D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RAM1|ZDO|C6H10|HS3911|19-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,-2.1103234727,1.259082048,-0.2178495637|C,-3.0772190999,3 .9170533454,-0.2228800728|C,-1.8009843698,2.1309760079,-1.2442456984|H ,-1.0359200368,1.8504168242,-1.985876729|C,-2.2787004098,3.4442830729, -1.246703649|H,-1.8716652706,4.148304736,-1.9901772177|H,-3.2945596726 ,4.9915732851,-0.147149043|H,-1.5865721992,0.2963342953,-0.1381623993| C,-1.7520242053,3.6332788567,1.4062772809|H,-1.1105411012,4.451617675, 1.0484500564|H,-2.5454294723,3.9307533967,2.1080864407|C,-1.2787465129 ,2.3338793006,1.4084887881|H,-0.2609912848,2.1187071277,1.0519702159|H ,-1.6954700363,1.5979838964,2.1122641141|H,-3.8042372347,3.2632412631, 0.2827466037|H,-3.0880213013,1.2947997291,0.2866364129||Version=EM64W- G09RevD.01|State=1-A|HF=0.1116547|RMSD=3.830e-009|RMSF=2.249e-005|Dipo le=-0.0016008,-0.000199,0.2204969|PG=C01 [X(C6H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 14:41:40 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1103234727,1.259082048,-0.2178495637 C,0,-3.0772190999,3.9170533454,-0.2228800728 C,0,-1.8009843698,2.1309760079,-1.2442456984 H,0,-1.0359200368,1.8504168242,-1.985876729 C,0,-2.2787004098,3.4442830729,-1.246703649 H,0,-1.8716652706,4.148304736,-1.9901772177 H,0,-3.2945596726,4.9915732851,-0.147149043 H,0,-1.5865721992,0.2963342953,-0.1381623993 C,0,-1.7520242053,3.6332788567,1.4062772809 H,0,-1.1105411012,4.451617675,1.0484500564 H,0,-2.5454294723,3.9307533967,2.1080864407 C,0,-1.2787465129,2.3338793006,1.4084887881 H,0,-0.2609912848,2.1187071277,1.0519702159 H,0,-1.6954700363,1.5979838964,2.1122641141 H,0,-3.8042372347,3.2632412631,0.2827466037 H,0,-3.0880213013,1.2947997291,0.2866364129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.1194 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.1192 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1019 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 99.3328 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 121.2513 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 101.6332 calculate D2E/DX2 analytically ! ! A5 A(8,1,16) 114.7417 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 88.8745 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 119.9941 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 99.3476 calculate D2E/DX2 analytically ! ! A9 A(5,2,15) 121.2516 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 101.6328 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 114.7402 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 88.874 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 119.6526 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 121.1816 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 118.3893 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 121.1828 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 119.6575 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 118.3829 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 90.8584 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 90.1849 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.9418 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2791 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0081 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.988 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 109.9378 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 90.8668 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 90.1745 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 120.0056 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 119.9911 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2812 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 0.6564 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -169.0871 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 109.9762 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -59.7673 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -155.6394 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 34.6171 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,9) 51.8703 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,13) -70.6445 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,14) 174.0681 calculate D2E/DX2 analytically ! ! D10 D(8,1,12,9) 175.316 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 52.8011 calculate D2E/DX2 analytically ! ! D12 D(8,1,12,14) -62.4863 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -69.6381 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 167.847 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 52.5596 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) 169.0938 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -0.6474 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 59.7664 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -109.9749 calculate D2E/DX2 analytically ! ! D20 D(15,2,5,3) -34.6267 calculate D2E/DX2 analytically ! ! D21 D(15,2,5,6) 155.6321 calculate D2E/DX2 analytically ! ! D22 D(5,2,9,10) 70.7036 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,11) -174.0111 calculate D2E/DX2 analytically ! ! D24 D(5,2,9,12) -51.8113 calculate D2E/DX2 analytically ! ! D25 D(7,2,9,10) -52.7424 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,11) 62.5429 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,12) -175.2573 calculate D2E/DX2 analytically ! ! D28 D(15,2,9,10) -167.7866 calculate D2E/DX2 analytically ! ! D29 D(15,2,9,11) -52.5013 calculate D2E/DX2 analytically ! ! D30 D(15,2,9,12) 69.6985 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,2) -0.0036 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,6) 169.8648 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,2) -169.8732 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,6) -0.0048 calculate D2E/DX2 analytically ! ! D35 D(2,9,12,1) -0.0352 calculate D2E/DX2 analytically ! ! D36 D(2,9,12,13) 103.1476 calculate D2E/DX2 analytically ! ! D37 D(2,9,12,14) -102.3389 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) -103.2113 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0285 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.485 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,1) 102.2828 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.5344 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.0209 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -2.110323 1.259082 -0.217850 2 6 0 -3.077219 3.917053 -0.222880 3 6 0 -1.800984 2.130976 -1.244246 4 1 0 -1.035920 1.850417 -1.985877 5 6 0 -2.278700 3.444283 -1.246704 6 1 0 -1.871665 4.148305 -1.990177 7 1 0 -3.294560 4.991573 -0.147149 8 1 0 -1.586572 0.296334 -0.138162 9 6 0 -1.752024 3.633279 1.406277 10 1 0 -1.110541 4.451618 1.048450 11 1 0 -2.545429 3.930753 2.108086 12 6 0 -1.278747 2.333879 1.408489 13 1 0 -0.260991 2.118707 1.051970 14 1 0 -1.695470 1.597984 2.112264 15 1 0 -3.804237 3.263241 0.282747 16 1 0 -3.088021 1.294800 0.286636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828378 0.000000 3 C 1.381803 2.421164 0.000000 4 H 2.151729 3.397947 1.101841 0.000000 5 C 2.421156 1.381795 1.397496 2.152043 0.000000 6 H 3.397898 2.151784 2.151982 2.445154 1.101852 7 H 3.916491 1.098893 3.408431 4.283601 2.152928 8 H 1.098885 3.916480 2.152975 2.476376 3.408443 9 C 2.898789 2.119156 3.047061 3.898475 2.711349 10 H 3.577061 2.402054 3.334448 3.997368 2.765330 11 H 3.568911 2.390898 3.877051 4.833938 3.400355 12 C 2.119360 2.898674 2.711255 3.437211 3.046794 13 H 2.402379 3.576371 2.764839 3.146587 3.333497 14 H 2.390897 3.569343 3.400202 4.158544 3.877066 15 H 2.671441 1.100765 2.761657 3.847896 2.167777 16 H 1.100761 2.671318 2.167776 3.111936 2.761596 6 7 8 9 10 6 H 0.000000 7 H 2.476385 0.000000 8 H 4.283563 4.996256 0.000000 9 C 3.437364 2.576337 3.680743 0.000000 10 H 3.147152 2.547734 4.347532 1.099645 0.000000 11 H 4.158972 2.602426 4.378818 1.100236 1.858234 12 C 3.898028 3.680604 2.576524 1.382908 2.154701 13 H 3.996023 4.346698 2.548455 2.154679 2.482785 14 H 4.833757 4.379325 2.602032 2.155004 3.101140 15 H 3.111970 1.852488 3.727967 2.368718 3.042127 16 H 3.847843 3.727863 1.852495 2.916671 3.802142 11 12 13 14 15 11 H 0.000000 12 C 2.154978 0.000000 13 H 3.101218 1.099650 0.000000 14 H 2.482793 1.100227 1.858253 0.000000 15 H 2.315607 2.917038 3.802138 3.250710 0.000000 16 H 3.249667 2.368906 3.042476 2.316039 2.094694 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 0.384878 1.413889 0.512395 2 6 0 0.382601 -1.414488 0.512179 3 6 0 1.255644 0.697809 -0.286590 4 1 0 1.844192 1.221273 -1.057077 5 6 0 1.254486 -0.699686 -0.286716 6 1 0 1.842143 -1.223880 -1.057402 7 1 0 0.270247 -2.498333 0.369972 8 1 0 0.274173 2.497921 0.370384 9 6 0 -1.456623 -0.690349 -0.251824 10 1 0 -1.302119 -1.240779 -1.191172 11 1 0 -2.001816 -1.239504 0.530297 12 6 0 -1.455390 0.692558 -0.252316 13 1 0 -1.299432 1.242004 -1.192006 14 1 0 -1.999865 1.243288 0.529185 15 1 0 0.088702 -1.047543 1.507497 16 1 0 0.090197 1.047151 1.507554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766158 3.8582975 2.4541926 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 142.2001560008 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD.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) = 0.111654673163 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0052 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.25D-08 Max=2.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.21D-09 Max=4.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.36478 -1.17080 -1.10553 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165116 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165147 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897634 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897624 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891993 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892000 0.000000 0.000000 0.000000 14 H 0.000000 0.895366 0.000000 0.000000 15 H 0.000000 0.000000 0.890063 0.000000 16 H 0.000000 0.000000 0.000000 0.890063 Mulliken charges: 1 1 C -0.169139 2 C -0.169111 3 C -0.165116 4 H 0.121464 5 C -0.165147 6 H 0.121464 7 H 0.102366 8 H 0.102376 9 C -0.212139 10 H 0.108007 11 H 0.104610 12 C -0.212144 13 H 0.108000 14 H 0.104634 15 H 0.109937 16 H 0.109937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 2 C 0.043193 3 C -0.043652 5 C -0.043682 9 C 0.000478 12 C 0.000490 APT charges: 1 1 C -0.032853 2 C -0.032785 3 C -0.168911 4 H 0.101533 5 C -0.168980 6 H 0.101532 7 H 0.067313 8 H 0.067322 9 C -0.129094 10 H 0.052444 11 H 0.064604 12 C -0.129041 13 H 0.052412 14 H 0.064640 15 H 0.044911 16 H 0.044914 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079383 2 C 0.079439 3 C -0.067378 5 C -0.067448 9 C -0.012046 12 C -0.011989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0005 Z= 0.1266 Tot= 0.5605 N-N= 1.422001560008D+02 E-N=-2.403678577424D+02 KE=-2.140092869387D+01 Exact polarizability: 66.762 0.008 74.356 -8.394 0.008 41.028 Approx polarizability: 55.346 0.008 63.264 -7.303 0.006 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1711 -3.9742 -3.6777 -1.0152 -0.0032 0.0131 Low frequencies --- 0.1436 147.2947 246.6438 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3285796 1.4053247 1.2376765 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.1711 147.2946 246.6438 Red. masses -- 6.2262 1.9528 4.8565 Frc consts -- 3.3539 0.0250 0.1741 IR Inten -- 5.6201 0.2693 0.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 2 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 4 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 5 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 6 1 -0.12 0.05 -0.13 0.02 -0.09 0.11 -0.22 0.03 -0.09 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 9 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 10 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.20 -0.27 0.02 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 13 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 14 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 15 1 -0.27 0.08 -0.16 -0.10 0.12 0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3334 389.6109 422.0565 Red. masses -- 2.8229 2.8257 2.0645 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4657 0.0431 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 4 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 5 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.01 -0.35 7 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 8 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 9 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 10 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 13 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 14 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 15 1 -0.12 -0.12 -0.14 -0.02 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.9529 629.6175 685.5011 Red. masses -- 3.5560 2.0822 1.0989 Frc consts -- 0.5363 0.4863 0.3043 IR Inten -- 0.8483 0.5533 1.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 0.07 0.07 0.00 0.00 0.01 2 6 -0.13 0.00 -0.08 0.02 0.07 -0.07 0.00 0.00 0.01 3 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 4 1 -0.25 -0.06 -0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 5 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 6 1 0.25 -0.07 0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 0.05 8 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 0.05 9 6 0.26 0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 11 1 0.24 0.03 0.11 0.03 0.01 0.03 0.38 0.11 0.29 12 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 14 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 15 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 0.01 0.03 0.01 16 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4567 816.7341 876.3897 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4629 IR Inten -- 20.2647 0.3668 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 4 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 5 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 6 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 7 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 8 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 10 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 11 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 12 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 13 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 14 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1818 923.2436 938.4963 Red. masses -- 1.2154 1.1518 1.0717 Frc consts -- 0.6011 0.5784 0.5562 IR Inten -- 2.3004 29.1999 0.9500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 5 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 6 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 7 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 9 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 10 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 11 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 12 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 14 1 0.29 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.05 0.00 -0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 16 17 18 A A A Frequencies -- 984.3704 992.5055 1046.3984 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6383 2.4801 1.3741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 2 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.04 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 5 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 8 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 10 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 11 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 14 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5039 1100.6279 1101.1233 Red. masses -- 1.5753 1.2076 1.3592 Frc consts -- 1.0997 0.8619 0.9710 IR Inten -- 0.1022 35.1026 0.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 2 6 0.04 0.09 0.05 0.06 -0.01 0.04 0.06 -0.06 0.03 3 6 -0.02 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 4 1 -0.01 -0.21 -0.02 0.01 0.04 0.00 0.00 0.14 0.04 5 6 0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 0.04 0.02 6 1 0.01 -0.21 0.02 0.01 -0.06 0.01 0.00 0.13 -0.04 7 1 0.21 0.11 -0.36 -0.24 0.04 -0.12 -0.40 0.00 0.01 8 1 -0.21 0.11 0.36 -0.29 -0.04 -0.12 0.36 0.00 -0.02 9 6 0.04 -0.01 0.01 0.04 0.00 0.02 0.08 -0.02 0.03 10 1 -0.20 0.01 -0.04 -0.33 0.10 -0.11 -0.33 0.05 -0.08 11 1 -0.12 0.04 -0.06 -0.29 0.08 -0.15 -0.30 0.11 -0.14 12 6 -0.04 -0.01 -0.01 0.05 0.01 0.02 -0.07 -0.01 -0.02 13 1 0.20 0.01 0.04 -0.37 -0.11 -0.12 0.28 0.03 0.07 14 1 0.12 0.04 0.06 -0.33 -0.10 -0.16 0.25 0.09 0.12 15 1 -0.37 -0.22 0.02 -0.32 0.04 -0.10 -0.26 0.19 -0.15 16 1 0.37 -0.22 -0.02 -0.35 -0.06 -0.11 0.22 0.18 0.14 22 23 24 A A A Frequencies -- 1170.6680 1208.3576 1268.0203 Red. masses -- 1.4780 1.1965 1.1692 Frc consts -- 1.1934 1.0294 1.1076 IR Inten -- 0.0806 0.2406 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 3 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 5 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 6 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 11 1 0.12 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7242 1370.8894 1393.0825 Red. masses -- 1.1961 1.2489 1.1026 Frc consts -- 1.2915 1.3829 1.2607 IR Inten -- 0.0218 0.4084 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 2 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 5 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 6 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 7 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 8 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 9 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 10 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 11 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 12 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 13 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 14 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6156 1484.1589 1540.6277 Red. masses -- 1.1157 1.8393 3.7963 Frc consts -- 1.2803 2.3871 5.3089 IR Inten -- 0.2959 0.9736 3.6783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 2 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 4 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.05 5 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 6 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.05 7 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 8 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 9 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 10 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 11 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.9321 1720.5097 3144.5824 Red. masses -- 6.6541 8.8678 1.0978 Frc consts -- 11.1964 15.4660 6.3962 IR Inten -- 3.8879 0.0622 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 3 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 5 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 8 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 9 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 10 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 11 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.16 16 1 0.07 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.1939 3150.6503 3174.1139 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3831 6.5806 IR Inten -- 3.0280 0.7814 7.6663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 -0.12 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 5 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 6 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 7 1 -0.04 -0.31 -0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 8 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 10 1 0.00 0.01 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 11 1 -0.02 -0.02 0.03 -0.08 -0.08 0.11 0.28 0.30 -0.40 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 0.00 -0.02 0.03 0.02 0.08 -0.12 0.05 0.22 -0.33 14 1 -0.03 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 15 1 0.16 -0.18 -0.53 -0.13 0.15 0.45 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.5766 3183.4426 3187.1345 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4833 6.2883 IR Inten -- 12.3835 42.2384 18.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 2 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 3 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 4 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.05 -0.04 0.06 5 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 6 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 -0.05 0.04 0.06 7 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 8 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 10 1 0.00 -0.02 -0.03 -0.01 0.02 0.05 -0.09 0.28 0.49 11 1 0.00 0.01 -0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 13 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.49 14 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 15 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 16 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 -0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8645 3197.8642 3198.5023 Red. masses -- 1.0516 1.0549 1.0506 Frc consts -- 6.3284 6.3560 6.3323 IR Inten -- 1.8071 4.4398 41.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 2 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 7 1 0.05 0.46 0.07 0.07 0.61 0.09 -0.04 -0.37 -0.05 8 1 -0.05 0.45 -0.06 0.06 -0.60 0.09 0.04 -0.39 0.06 9 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 10 1 0.05 -0.17 -0.30 -0.01 0.03 0.06 0.06 -0.19 -0.34 11 1 -0.15 -0.14 0.22 0.05 0.04 -0.06 -0.18 -0.18 0.27 12 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 13 1 -0.05 -0.17 0.30 -0.01 -0.02 0.04 -0.06 -0.19 0.34 14 1 0.15 -0.15 -0.22 0.04 -0.03 -0.05 0.18 -0.18 -0.27 15 1 0.07 -0.10 -0.25 0.08 -0.13 -0.29 -0.06 0.09 0.21 16 1 -0.07 -0.10 0.25 0.08 0.12 -0.29 0.07 0.09 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.35998 467.75584 735.37064 X 0.99964 0.00035 -0.02693 Y -0.00035 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37662 3.85830 2.45419 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.6 (Joules/Mol) 88.86869 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.92 354.86 391.83 560.56 607.24 (Kelvin) 727.95 905.88 986.28 1049.52 1175.10 1260.93 1318.18 1328.34 1350.29 1416.29 1427.99 1505.53 1566.11 1583.56 1584.27 1684.33 1738.55 1824.40 1947.70 1972.40 2004.33 2007.98 2135.37 2216.62 2431.43 2475.43 4524.35 4530.98 4533.08 4566.84 4567.50 4580.26 4585.57 4598.13 4601.01 4601.93 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207754D-51 -51.682450 -119.003240 Total V=0 0.287524D+14 13.458674 30.989742 Vib (Bot) 0.527236D-64 -64.277995 -148.005554 Vib (Bot) 1 0.137769D+01 0.139151 0.320406 Vib (Bot) 2 0.792562D+00 -0.100967 -0.232485 Vib (Bot) 3 0.708804D+00 -0.149474 -0.344177 Vib (Bot) 4 0.460924D+00 -0.336370 -0.774522 Vib (Bot) 5 0.415378D+00 -0.381556 -0.878566 Vib (Bot) 6 0.323119D+00 -0.490638 -1.129736 Vib (V=0) 0.729675D+01 0.863129 1.987429 Vib (V=0) 1 0.196561D+01 0.293498 0.675804 Vib (V=0) 2 0.143710D+01 0.157487 0.362626 Vib (V=0) 3 0.136741D+01 0.135899 0.312920 Vib (V=0) 4 0.118004D+01 0.071896 0.165546 Vib (V=0) 5 0.115003D+01 0.060709 0.139788 Vib (V=0) 6 0.109532D+01 0.039541 0.091046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134818D+06 5.129747 11.811680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010541 -0.000048757 0.000041686 2 6 -0.000045871 0.000057739 0.000036369 3 6 -0.000002514 0.000038512 -0.000042171 4 1 0.000005535 -0.000006401 0.000007333 5 6 0.000045478 -0.000043240 -0.000066047 6 1 -0.000009617 0.000012098 0.000014725 7 1 -0.000005664 0.000003313 0.000003681 8 1 -0.000001708 -0.000006410 -0.000001056 9 6 0.000002406 0.000004923 0.000014645 10 1 -0.000006938 -0.000002645 -0.000003538 11 1 0.000007840 0.000000991 -0.000007887 12 6 0.000005303 -0.000004949 0.000007129 13 1 -0.000011728 -0.000005776 0.000003040 14 1 0.000000646 0.000000646 -0.000013404 15 1 0.000004731 -0.000006758 0.000000916 16 1 0.000001560 0.000006715 0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066047 RMS 0.000022489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071292 RMS 0.000011466 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10012 0.11567 Eigenvalues --- 0.11661 0.13407 0.15902 0.34581 0.34605 Eigenvalues --- 0.34657 0.34680 0.35458 0.36050 0.36503 Eigenvalues --- 0.36920 0.37147 0.37436 0.46860 0.60918 Eigenvalues --- 0.61231 0.72716 Eigenvectors required to have negative eigenvalues: R7 R3 D40 D42 R14 1 -0.57808 -0.57794 -0.17511 0.17497 0.15640 D20 D6 D21 D5 R10 1 -0.15253 0.15248 -0.14061 0.14055 -0.13471 Angle between quadratic step and forces= 79.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029780 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00006 0.00000 0.00011 0.00011 2.61134 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 4.00501 -0.00001 0.00000 -0.00018 -0.00018 4.00483 R4 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R5 2.61121 0.00007 0.00000 0.00012 0.00012 2.61134 R6 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 4.00462 0.00001 0.00000 0.00020 0.00020 4.00483 R8 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.64088 0.00001 0.00000 -0.00003 -0.00003 2.64085 R11 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R12 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R13 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 R14 2.61332 0.00002 0.00000 0.00001 0.00001 2.61333 R15 2.07804 -0.00001 0.00000 -0.00003 -0.00003 2.07801 R16 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 A1 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A2 1.73369 -0.00001 0.00000 0.00011 0.00011 1.73379 A3 2.11623 0.00000 0.00000 -0.00009 -0.00009 2.11615 A4 1.77383 0.00001 0.00000 0.00009 0.00009 1.77392 A5 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A6 1.55115 0.00000 0.00000 -0.00008 -0.00008 1.55107 A7 2.09429 0.00001 0.00000 0.00009 0.00009 2.09438 A8 1.73394 -0.00001 0.00000 -0.00015 -0.00015 1.73379 A9 2.11624 0.00000 0.00000 -0.00009 -0.00009 2.11615 A10 1.77383 0.00001 0.00000 0.00009 0.00009 1.77392 A11 2.00259 0.00000 0.00000 0.00005 0.00005 2.00265 A12 1.55114 0.00000 0.00000 -0.00007 -0.00007 1.55107 A13 2.08833 -0.00001 0.00000 -0.00013 -0.00013 2.08820 A14 2.11502 0.00000 0.00000 0.00005 0.00005 2.11507 A15 2.06628 0.00001 0.00000 0.00006 0.00006 2.06635 A16 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A17 2.08842 -0.00002 0.00000 -0.00022 -0.00022 2.08820 A18 2.06617 0.00002 0.00000 0.00018 0.00018 2.06635 A19 1.58578 -0.00001 0.00000 0.00000 0.00000 1.58578 A20 1.57402 -0.00001 0.00000 -0.00015 -0.00015 1.57387 A21 1.91885 0.00001 0.00000 0.00000 0.00000 1.91884 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A24 2.09419 0.00000 0.00000 0.00005 0.00005 2.09424 A25 1.91878 0.00001 0.00000 0.00007 0.00007 1.91884 A26 1.58592 -0.00001 0.00000 -0.00015 -0.00015 1.58578 A27 1.57384 -0.00001 0.00000 0.00003 0.00003 1.57387 A28 2.09449 0.00000 0.00000 0.00006 0.00006 2.09455 A29 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A30 2.01204 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 0.01146 0.00000 0.00000 -0.00023 -0.00023 0.01123 D2 -2.95113 0.00000 0.00000 -0.00013 -0.00013 -2.95126 D3 1.91945 0.00000 0.00000 -0.00005 -0.00005 1.91940 D4 -1.04314 0.00001 0.00000 0.00005 0.00005 -1.04308 D5 -2.71642 -0.00001 0.00000 -0.00009 -0.00009 -2.71651 D6 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D7 0.90531 0.00000 0.00000 -0.00056 -0.00056 0.90475 D8 -1.23298 -0.00001 0.00000 -0.00058 -0.00058 -1.23356 D9 3.03806 0.00000 0.00000 -0.00053 -0.00053 3.03753 D10 3.05984 0.00000 0.00000 -0.00048 -0.00048 3.05936 D11 0.92155 0.00000 0.00000 -0.00050 -0.00050 0.92105 D12 -1.09059 0.00000 0.00000 -0.00046 -0.00046 -1.09105 D13 -1.21541 0.00000 0.00000 -0.00047 -0.00047 -1.21588 D14 2.92948 0.00000 0.00000 -0.00049 -0.00049 2.92900 D15 0.91734 0.00000 0.00000 -0.00044 -0.00044 0.91690 D16 2.95124 0.00000 0.00000 0.00001 0.00001 2.95126 D17 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01123 D18 1.04312 -0.00001 0.00000 -0.00004 -0.00004 1.04308 D19 -1.91942 -0.00001 0.00000 0.00002 0.00002 -1.91940 D20 -0.60435 0.00000 0.00000 0.00016 0.00016 -0.60419 D21 2.71629 0.00000 0.00000 0.00022 0.00022 2.71651 D22 1.23401 0.00000 0.00000 -0.00045 -0.00045 1.23356 D23 -3.03707 0.00000 0.00000 -0.00046 -0.00046 -3.03753 D24 -0.90428 0.00000 0.00000 -0.00047 -0.00047 -0.90475 D25 -0.92053 0.00000 0.00000 -0.00052 -0.00052 -0.92105 D26 1.09158 0.00000 0.00000 -0.00053 -0.00053 1.09105 D27 -3.05882 0.00000 0.00000 -0.00054 -0.00054 -3.05936 D28 -2.92843 0.00000 0.00000 -0.00057 -0.00057 -2.92900 D29 -0.91632 0.00000 0.00000 -0.00058 -0.00058 -0.91690 D30 1.21647 0.00000 0.00000 -0.00058 -0.00058 1.21588 D31 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D32 2.96470 -0.00001 0.00000 -0.00003 -0.00003 2.96467 D33 -2.96485 0.00001 0.00000 0.00018 0.00018 -2.96467 D34 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D35 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D36 1.80027 0.00000 0.00000 0.00051 0.00051 1.80077 D37 -1.78615 0.00000 0.00000 0.00053 0.00053 -1.78562 D38 -1.80138 0.00000 0.00000 0.00061 0.00061 -1.80077 D39 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D40 2.69627 0.00000 0.00000 0.00052 0.00052 2.69679 D41 1.78517 0.00000 0.00000 0.00045 0.00045 1.78562 D42 -2.69713 0.00000 0.00000 0.00034 0.00034 -2.69679 D43 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.827170D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,12) 2.1194 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3818 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,9) 2.1192 -DE/DX = 0.0 ! ! R8 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1019 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0997 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9985 -DE/DX = 0.0 ! ! A2 A(3,1,12) 99.3328 -DE/DX = 0.0 ! ! A3 A(3,1,16) 121.2513 -DE/DX = 0.0 ! ! A4 A(8,1,12) 101.6332 -DE/DX = 0.0 ! ! A5 A(8,1,16) 114.7417 -DE/DX = 0.0 ! ! A6 A(12,1,16) 88.8745 -DE/DX = 0.0 ! ! A7 A(5,2,7) 119.9941 -DE/DX = 0.0 ! ! A8 A(5,2,9) 99.3476 -DE/DX = 0.0 ! ! A9 A(5,2,15) 121.2516 -DE/DX = 0.0 ! ! A10 A(7,2,9) 101.6328 -DE/DX = 0.0 ! ! A11 A(7,2,15) 114.7402 -DE/DX = 0.0 ! ! A12 A(9,2,15) 88.874 -DE/DX = 0.0 ! ! A13 A(1,3,4) 119.6526 -DE/DX = 0.0 ! ! A14 A(1,3,5) 121.1816 -DE/DX = 0.0 ! ! A15 A(4,3,5) 118.3893 -DE/DX = 0.0 ! ! A16 A(2,5,3) 121.1828 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.6575 -DE/DX = 0.0 ! ! A18 A(3,5,6) 118.3829 -DE/DX = 0.0 ! ! A19 A(2,9,10) 90.8584 -DE/DX = 0.0 ! ! A20 A(2,9,11) 90.1849 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.9418 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2791 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0081 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.988 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.9378 -DE/DX = 0.0 ! ! A26 A(1,12,13) 90.8668 -DE/DX = 0.0 ! ! A27 A(1,12,14) 90.1745 -DE/DX = 0.0 ! ! A28 A(9,12,13) 120.0056 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.9911 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2812 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 0.6564 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -169.0871 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 109.9762 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -59.7673 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -155.6394 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 34.6171 -DE/DX = 0.0 ! ! D7 D(3,1,12,9) 51.8703 -DE/DX = 0.0 ! ! D8 D(3,1,12,13) -70.6445 -DE/DX = 0.0 ! ! D9 D(3,1,12,14) 174.0681 -DE/DX = 0.0 ! ! D10 D(8,1,12,9) 175.316 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 52.8011 -DE/DX = 0.0 ! ! D12 D(8,1,12,14) -62.4863 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -69.6381 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 167.847 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 52.5596 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) 169.0938 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -0.6474 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 59.7664 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -109.9749 -DE/DX = 0.0 ! ! D20 D(15,2,5,3) -34.6267 -DE/DX = 0.0 ! ! D21 D(15,2,5,6) 155.6321 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) 70.7036 -DE/DX = 0.0 ! ! D23 D(5,2,9,11) -174.0111 -DE/DX = 0.0 ! ! D24 D(5,2,9,12) -51.8113 -DE/DX = 0.0 ! ! D25 D(7,2,9,10) -52.7424 -DE/DX = 0.0 ! ! D26 D(7,2,9,11) 62.5429 -DE/DX = 0.0 ! ! D27 D(7,2,9,12) -175.2573 -DE/DX = 0.0 ! ! D28 D(15,2,9,10) -167.7866 -DE/DX = 0.0 ! ! D29 D(15,2,9,11) -52.5013 -DE/DX = 0.0 ! ! D30 D(15,2,9,12) 69.6985 -DE/DX = 0.0 ! ! D31 D(1,3,5,2) -0.0036 -DE/DX = 0.0 ! ! D32 D(1,3,5,6) 169.8648 -DE/DX = 0.0 ! ! D33 D(4,3,5,2) -169.8732 -DE/DX = 0.0 ! ! D34 D(4,3,5,6) -0.0048 -DE/DX = 0.0 ! ! D35 D(2,9,12,1) -0.0352 -DE/DX = 0.0 ! ! D36 D(2,9,12,13) 103.1476 -DE/DX = 0.0 ! ! D37 D(2,9,12,14) -102.3389 -DE/DX = 0.0 ! ! D38 D(10,9,12,1) -103.2113 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0285 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.485 -DE/DX = 0.0 ! ! D41 D(11,9,12,1) 102.2828 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5344 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RAM1|ZDO|C6H10|HS3911|19-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-2.1103234727,1.259082048,-0.2178495637|C,-3.07 72190999,3.9170533454,-0.2228800728|C,-1.8009843698,2.1309760079,-1.24 42456984|H,-1.0359200368,1.8504168242,-1.985876729|C,-2.2787004098,3.4 442830729,-1.246703649|H,-1.8716652706,4.148304736,-1.9901772177|H,-3. 2945596726,4.9915732851,-0.147149043|H,-1.5865721992,0.2963342953,-0.1 381623993|C,-1.7520242053,3.6332788567,1.4062772809|H,-1.1105411012,4. 451617675,1.0484500564|H,-2.5454294723,3.9307533967,2.1080864407|C,-1. 2787465129,2.3338793006,1.4084887881|H,-0.2609912848,2.1187071277,1.05 19702159|H,-1.6954700363,1.5979838964,2.1122641141|H,-3.8042372347,3.2 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 14:41:44 2014.