Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8424. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_T S_Ethene_Butadiene_2_BondAdjusted2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=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; -------------------------------------- DA_TS_Ethene_Butadiene_2_BondAdjusted2 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 7.45106 -2.69414 1.92445 H 7.7435 -3.46174 2.61014 H 6.64664 -2.86818 1.2407 C 8.08213 -1.52794 1.91913 H 7.7897 -0.76034 1.23343 H 8.88655 -1.35389 2.60288 C 9.51149 -3.96033 0.4055 H 10.08803 -4.86172 0.4055 C 10.23748 -2.70576 0.4055 H 11.30612 -2.75965 0.4055 C 9.68846 -1.48882 0.4055 H 10.46135 -0.74885 0.40746 H 9.08356 -1.37043 -0.46912 C 8.18282 -4.09071 0.4055 H 7.77858 -3.62334 -0.46803 H 7.92638 -5.12953 0.40526 Add virtual bond connecting atoms C11 and C4 Dist= 4.17D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.15D+00. Add virtual bond connecting atoms H13 and H5 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and H3 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1893 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.1335 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.2075 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1958 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.2237 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4495 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.335 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3351 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 84.0098 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 113.5265 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 111.3861 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(6,4,11) 83.5816 calculate D2E/DX2 analytically ! ! A11 A(4,5,13) 97.7475 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.3397 calculate D2E/DX2 analytically ! ! A13 A(8,7,14) 116.9993 calculate D2E/DX2 analytically ! ! A14 A(9,7,14) 125.6611 calculate D2E/DX2 analytically ! ! A15 A(7,9,10) 117.1695 calculate D2E/DX2 analytically ! ! A16 A(7,9,11) 125.661 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.1695 calculate D2E/DX2 analytically ! ! A18 A(4,11,9) 106.4449 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 122.454 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 98.6885 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 131.1489 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 113.2344 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 109.4713 calculate D2E/DX2 analytically ! ! A26 A(1,14,7) 105.6849 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 99.2939 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 122.6404 calculate D2E/DX2 analytically ! ! A29 A(3,14,7) 131.3469 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 78.3038 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 112.5711 calculate D2E/DX2 analytically ! ! A32 A(7,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A33 A(7,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 109.4713 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) 94.968 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) -85.032 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 82.9964 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -97.0036 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -2.0357 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) -79.5467 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 167.0761 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 46.6827 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,7) 40.8776 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -72.4997 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 167.1069 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,13) -88.0469 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,13) 91.9531 calculate D2E/DX2 analytically ! ! D18 D(1,4,11,9) -37.4275 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,12) -164.2677 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,13) 75.944 calculate D2E/DX2 analytically ! ! D21 D(6,4,11,9) 82.2062 calculate D2E/DX2 analytically ! ! D22 D(6,4,11,12) -44.6341 calculate D2E/DX2 analytically ! ! D23 D(6,4,11,13) -164.4223 calculate D2E/DX2 analytically ! ! D24 D(4,5,11,13) 138.1497 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,7,9,10) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,7,9,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,1) 133.8931 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,3) 148.5709 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,15) -120.0137 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,16) -0.0137 calculate D2E/DX2 analytically ! ! D33 D(9,7,14,1) -46.1069 calculate D2E/DX2 analytically ! ! D34 D(9,7,14,3) -31.4291 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,15) 59.9863 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,16) 179.9863 calculate D2E/DX2 analytically ! ! D37 D(7,9,11,4) 45.6375 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,5) 30.0486 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) 179.8889 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,13) -60.1111 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,4) -134.3625 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,5) -149.9514 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.1111 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 119.8889 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.451064 -2.694138 1.924447 2 1 0 7.743497 -3.461735 2.610142 3 1 0 6.646642 -2.868184 1.240698 4 6 0 8.082132 -1.527936 1.919127 5 1 0 7.789699 -0.760338 1.233432 6 1 0 8.886554 -1.353889 2.602876 7 6 0 9.511489 -3.960334 0.405505 8 1 0 10.088030 -4.861722 0.405505 9 6 0 10.237477 -2.705757 0.405505 10 1 0 11.306119 -2.759654 0.405505 11 6 0 9.688463 -1.488818 0.405505 12 1 0 10.461346 -0.748854 0.407461 13 1 0 9.083556 -1.370435 -0.469123 14 6 0 8.182821 -4.090712 0.405505 15 1 0 7.778580 -3.623344 -0.468026 16 1 0 7.926377 -5.129527 0.405264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.326010 2.081287 2.077778 0.000000 5 H 2.081287 3.032327 2.397842 1.070000 0.000000 6 H 2.077778 2.397842 3.027511 1.070000 1.852234 7 C 2.855835 2.869638 3.177687 3.201668 3.726929 8 H 3.736201 3.509591 4.063853 4.174783 4.773797 9 C 3.173550 3.413483 3.690262 2.885105 3.234461 10 H 4.144023 4.248014 4.734982 3.768591 4.128915 11 C 2.960732 3.540582 3.442800 2.207460 2.195780 12 H 3.891937 4.426989 4.442726 2.924511 2.796437 13 H 3.185341 3.956156 3.332461 2.594493 2.223731 14 C 2.189309 2.334319 2.133534 2.978089 3.454186 15 H 2.587396 3.082607 2.184328 3.190827 3.330448 16 H 2.909461 2.770643 2.729349 3.909924 4.449085 6 7 8 9 10 6 H 0.000000 7 C 3.465911 0.000000 8 H 4.310090 1.070000 0.000000 9 C 2.912212 1.449490 2.161138 0.000000 10 H 3.557936 2.159242 2.429492 1.070000 0.000000 11 C 2.343011 2.477844 3.396489 1.335050 2.057143 12 H 2.768733 3.349006 4.129777 1.969668 2.181046 13 H 3.078353 2.766890 3.736714 1.969668 2.763094 14 C 3.579648 1.335050 2.055305 2.477844 3.395100 15 H 3.975986 1.969668 2.762281 2.766079 3.735311 16 H 4.472905 1.969668 2.178179 3.349006 4.127827 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 3.006129 4.044713 2.996032 0.000000 15 H 2.994480 4.028201 2.603567 1.070000 0.000000 16 H 4.044714 5.061262 4.029192 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561008 -0.718159 -0.193756 2 1 0 1.382790 -1.232314 -1.115050 3 1 0 1.678151 -1.273998 0.713008 4 6 0 1.637195 0.605480 -0.171893 5 1 0 1.815414 1.119636 0.749401 6 1 0 1.520053 1.161319 -1.078657 7 6 0 -1.294181 -0.680180 -0.241096 8 1 0 -2.107564 -1.144109 -0.758858 9 6 0 -1.242387 0.768380 -0.244687 10 1 0 -2.021971 1.283864 -0.765672 11 6 0 -0.306371 1.515195 0.345651 12 1 0 -0.518379 2.550587 0.178568 13 1 0 -0.302711 1.317035 1.397135 14 6 0 -0.413788 -1.489005 0.353099 15 1 0 -0.394216 -1.284916 1.403273 16 1 0 -0.700431 -2.507380 0.192949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3465449 3.6868691 2.2391304 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 141.6560279487 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) = 0.191693113085 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0089 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=1.71D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.25D-03 Max=3.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.34D-04 Max=6.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.29D-04 Max=1.04D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.19D-05 Max=1.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.24D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.15D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.95D-08 Max=1.74D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.57D-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 -- -1.37674 -1.21120 -1.16451 -0.88536 -0.81471 Alpha occ. eigenvalues -- -0.67873 -0.62624 -0.59523 -0.53347 -0.52151 Alpha occ. eigenvalues -- -0.51294 -0.46845 -0.46097 -0.42762 -0.42414 Alpha occ. eigenvalues -- -0.33459 -0.32595 Alpha virt. eigenvalues -- -0.00036 0.03629 0.09533 0.15362 0.15452 Alpha virt. eigenvalues -- 0.16503 0.17098 0.17552 0.18064 0.18614 Alpha virt. eigenvalues -- 0.18753 0.19854 0.20579 0.20952 0.21735 Alpha virt. eigenvalues -- 0.21810 0.22016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.197841 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885687 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.884732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.196043 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886352 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885937 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165518 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888839 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163428 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.179601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911232 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888814 0.000000 0.000000 0.000000 14 C 0.000000 4.177257 0.000000 0.000000 15 H 0.000000 0.000000 0.889204 0.000000 16 H 0.000000 0.000000 0.000000 0.910584 Mulliken charges: 1 1 C -0.197841 2 H 0.114313 3 H 0.115268 4 C -0.196043 5 H 0.113648 6 H 0.114063 7 C -0.165518 8 H 0.111161 9 C -0.163428 10 H 0.111068 11 C -0.179601 12 H 0.088768 13 H 0.111186 14 C -0.177257 15 H 0.110796 16 H 0.089416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031740 4 C 0.031668 7 C -0.054357 9 C -0.052359 11 C 0.020353 14 C 0.022955 APT charges: 1 1 C -0.197841 2 H 0.114313 3 H 0.115268 4 C -0.196043 5 H 0.113648 6 H 0.114063 7 C -0.165518 8 H 0.111161 9 C -0.163428 10 H 0.111068 11 C -0.179601 12 H 0.088768 13 H 0.111186 14 C -0.177257 15 H 0.110796 16 H 0.089416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031740 4 C 0.031668 7 C -0.054357 9 C -0.052359 11 C 0.020353 14 C 0.022955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8084 Y= 0.0127 Z= 0.5921 Tot= 1.0022 N-N= 1.416560279487D+02 E-N=-2.386999106152D+02 KE=-2.150404640024D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.760 0.841 65.004 6.936 -0.183 23.126 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 -0.007223815 -0.020186938 -0.002679117 2 1 -0.002588123 -0.016690219 0.018269523 3 1 -0.028876681 -0.002766680 -0.003282946 4 6 0.015743563 0.015808483 -0.004321809 5 1 -0.011603943 0.024486394 -0.004387551 6 1 0.013014992 0.011876259 0.017817980 7 6 0.064286740 0.055757094 0.005966458 8 1 0.021514115 -0.018332732 0.013386379 9 6 -0.016622397 -0.083384487 0.006254111 10 1 0.026599237 -0.009217131 0.013436918 11 6 0.019259763 0.005624405 -0.043521114 12 1 0.008293420 0.036418316 0.018846290 13 1 -0.045458364 0.014653821 -0.004321451 14 6 0.006329836 -0.020575201 -0.045625018 15 1 -0.035159513 0.031908424 -0.004765913 16 1 -0.027508828 -0.025379809 0.018927261 ------------------------------------------------------------------- Cartesian Forces: Max 0.083384487 RMS 0.026323647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071940137 RMS 0.016559565 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03037 0.00082 0.00336 0.00593 0.00989 Eigenvalues --- 0.01170 0.01331 0.01689 0.01802 0.01833 Eigenvalues --- 0.02073 0.02481 0.02701 0.02944 0.03373 Eigenvalues --- 0.03833 0.04373 0.04687 0.05245 0.05823 Eigenvalues --- 0.06002 0.06355 0.06802 0.08272 0.09242 Eigenvalues --- 0.12186 0.12703 0.14315 0.34989 0.37217 Eigenvalues --- 0.37944 0.38918 0.39195 0.40976 0.41135 Eigenvalues --- 0.41414 0.41634 0.42178 0.44210 0.74873 Eigenvalues --- 0.75947 0.81612 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.51403 -0.47419 -0.23494 0.21399 -0.19356 R9 D7 D40 D44 A11 1 -0.16507 0.16426 -0.15682 -0.15333 -0.15180 RFO step: Lambda0=1.864156076D-03 Lambda=-6.93018963D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.03603023 RMS(Int)= 0.00152787 Iteration 2 RMS(Cart)= 0.00126379 RMS(Int)= 0.00090421 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00090421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02297 0.00000 0.02528 0.02528 2.04729 R2 2.02201 0.02054 0.00000 0.02330 0.02348 2.04548 R3 2.50580 0.04887 0.00000 0.04636 0.04644 2.55224 R4 4.13719 0.00629 0.00000 -0.09161 -0.09218 4.04502 R5 4.03180 0.01113 0.00000 0.04993 0.05048 4.08228 R6 2.02201 0.02053 0.00000 0.02310 0.02310 2.04511 R7 2.02201 0.02310 0.00000 0.02506 0.02506 2.04707 R8 4.17150 0.00682 0.00000 -0.07916 -0.07952 4.09198 R9 4.14942 0.01469 0.00000 0.03552 0.03619 4.18561 R10 4.20224 -0.00953 0.00000 -0.04038 -0.04070 4.16154 R11 2.02201 0.02704 0.00000 0.03092 0.03092 2.05293 R12 2.73914 -0.03016 0.00000 -0.06797 -0.06806 2.67108 R13 2.52288 0.07194 0.00000 0.05209 0.05205 2.57493 R14 2.02201 0.02703 0.00000 0.03093 0.03093 2.05294 R15 2.52288 0.07045 0.00000 0.05091 0.05086 2.57374 R16 2.02201 0.03121 0.00000 0.02884 0.02884 2.05084 R17 2.02201 0.03226 0.00000 0.03254 0.03248 2.05449 R18 2.02201 0.03111 0.00000 0.03136 0.03136 2.05337 R19 2.02201 0.03123 0.00000 0.02873 0.02873 2.05074 A1 2.09241 -0.00355 0.00000 0.00020 -0.00186 2.09055 A2 2.09836 0.00086 0.00000 0.00406 0.00359 2.10194 A3 1.46625 0.00201 0.00000 0.02524 0.02577 1.49202 A4 2.09241 0.00269 0.00000 -0.00427 -0.00567 2.08675 A5 1.98141 0.00058 0.00000 -0.01140 -0.01174 1.96967 A6 2.09836 0.00098 0.00000 -0.00801 -0.00933 2.08902 A7 2.09241 0.00173 0.00000 0.00846 0.00810 2.10051 A8 1.94405 0.00246 0.00000 0.00397 0.00380 1.94785 A9 2.09241 -0.00271 0.00000 -0.00045 -0.00153 2.09088 A10 1.45877 -0.00070 0.00000 0.01066 0.01090 1.46967 A11 1.70602 0.00098 0.00000 -0.04992 -0.04974 1.65628 A12 2.04796 -0.01010 0.00000 0.00161 0.00162 2.04959 A13 2.04202 0.00657 0.00000 0.00739 0.00740 2.04942 A14 2.19320 0.00353 0.00000 -0.00900 -0.00911 2.18409 A15 2.04499 -0.00930 0.00000 0.00311 0.00313 2.04812 A16 2.19320 0.00271 0.00000 -0.01019 -0.01032 2.18288 A17 2.04499 0.00660 0.00000 0.00709 0.00712 2.05211 A18 1.85781 -0.00842 0.00000 -0.00539 -0.00503 1.85278 A19 2.13722 -0.01482 0.00000 -0.08126 -0.08110 2.05613 A20 1.72244 -0.01168 0.00000 -0.03275 -0.03307 1.68937 A21 2.28898 -0.00394 0.00000 0.00873 0.00823 2.29721 A22 1.97631 -0.01656 0.00000 -0.08348 -0.08302 1.89329 A23 1.91063 0.01526 0.00000 0.04849 0.04688 1.95751 A24 1.91063 0.01598 0.00000 0.04818 0.04720 1.95783 A25 1.91063 0.00472 0.00000 0.02796 0.02367 1.93430 A26 1.84455 -0.00855 0.00000 0.00341 0.00400 1.84855 A27 1.73301 -0.01220 0.00000 -0.04050 -0.04133 1.69168 A28 2.14048 -0.01442 0.00000 -0.08377 -0.08396 2.05652 A29 2.29244 -0.00324 0.00000 0.02076 0.01991 2.31235 A30 1.36666 -0.01616 0.00000 -0.04609 -0.04612 1.32054 A31 1.96474 -0.01729 0.00000 -0.09273 -0.09198 1.87276 A32 1.91063 0.01670 0.00000 0.04734 0.04657 1.95721 A33 1.91063 0.01481 0.00000 0.04627 0.04500 1.95564 A34 1.91063 0.00493 0.00000 0.03249 0.02796 1.93860 D1 3.14159 0.00650 0.00000 0.08818 0.08800 -3.05359 D2 0.00000 0.00102 0.00000 0.00805 0.00800 0.00800 D3 1.65750 0.00242 0.00000 0.02739 0.02755 1.68505 D4 0.00000 0.00091 0.00000 -0.00775 -0.00753 -0.00753 D5 3.14159 -0.00457 0.00000 -0.08788 -0.08752 3.05407 D6 -1.48409 -0.00317 0.00000 -0.06854 -0.06798 -1.55207 D7 1.44856 0.00315 0.00000 0.06149 0.06113 1.50969 D8 -1.69303 -0.00233 0.00000 -0.01865 -0.01887 -1.71190 D9 -0.03553 -0.00093 0.00000 0.00070 0.00068 -0.03485 D10 -1.38835 0.00086 0.00000 0.00324 0.00353 -1.38482 D11 2.91603 -0.01004 0.00000 -0.03371 -0.03229 2.88374 D12 0.81477 0.00186 0.00000 0.00489 0.00468 0.81945 D13 0.71345 0.00277 0.00000 0.01736 0.01717 0.73062 D14 -1.26536 -0.00812 0.00000 -0.01958 -0.01865 -1.28401 D15 2.91657 0.00378 0.00000 0.01901 0.01832 2.93489 D16 -1.53671 0.00043 0.00000 -0.02896 -0.02832 -1.56503 D17 1.60488 0.00591 0.00000 0.05118 0.05123 1.65611 D18 -0.65323 -0.00236 0.00000 -0.01938 -0.01907 -0.67230 D19 -2.86701 -0.00348 0.00000 -0.01581 -0.01548 -2.88249 D20 1.32547 0.00795 0.00000 0.01853 0.01780 1.34327 D21 1.43477 -0.00054 0.00000 -0.00577 -0.00564 1.42913 D22 -0.77901 -0.00167 0.00000 -0.00219 -0.00206 -0.78107 D23 -2.86971 0.00977 0.00000 0.03215 0.03122 -2.83849 D24 2.41117 0.00188 0.00000 -0.00045 -0.00092 2.41024 D25 0.00000 -0.00042 0.00000 -0.00417 -0.00432 -0.00432 D26 3.14159 0.00068 0.00000 0.00894 0.00900 -3.13259 D27 3.14159 -0.00181 0.00000 -0.01854 -0.01895 3.12264 D28 0.00000 -0.00071 0.00000 -0.00542 -0.00563 -0.00563 D29 2.33688 -0.00618 0.00000 -0.03217 -0.03213 2.30475 D30 2.59305 -0.00851 0.00000 -0.04389 -0.04429 2.54876 D31 -2.09463 -0.01725 0.00000 -0.05780 -0.05890 -2.15353 D32 -0.00024 0.00808 0.00000 0.03931 0.04067 0.04044 D33 -0.80472 -0.00480 0.00000 -0.01785 -0.01750 -0.82222 D34 -0.54854 -0.00712 0.00000 -0.02957 -0.02966 -0.57820 D35 1.04696 -0.01586 0.00000 -0.04348 -0.04427 1.00269 D36 3.14135 0.00947 0.00000 0.05363 0.05530 -3.08653 D37 0.79653 0.00504 0.00000 0.01806 0.01765 0.81418 D38 0.52445 0.00623 0.00000 0.02663 0.02668 0.55113 D39 3.13965 -0.00931 0.00000 -0.05534 -0.05708 3.08258 D40 -1.04914 0.01560 0.00000 0.03811 0.03873 -1.01041 D41 -2.34507 0.00613 0.00000 0.03117 0.03100 -2.31407 D42 -2.61715 0.00733 0.00000 0.03975 0.04003 -2.57712 D43 -0.00194 -0.00821 0.00000 -0.04222 -0.04373 -0.04567 D44 2.09246 0.01670 0.00000 0.05122 0.05208 2.14453 Item Value Threshold Converged? Maximum Force 0.071940 0.000450 NO RMS Force 0.016560 0.000300 NO Maximum Displacement 0.105289 0.001800 NO RMS Displacement 0.036073 0.001200 NO Predicted change in Energy=-3.227538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.469253 -2.724915 1.889789 2 1 0 7.747333 -3.496081 2.598087 3 1 0 6.611780 -2.870649 1.245474 4 6 0 8.115765 -1.539157 1.880599 5 1 0 7.775701 -0.748239 1.224845 6 1 0 8.923860 -1.350911 2.577018 7 6 0 9.546589 -3.956931 0.404917 8 1 0 10.129082 -4.873637 0.428121 9 6 0 10.256043 -2.734398 0.405572 10 1 0 11.340784 -2.786873 0.433424 11 6 0 9.684820 -1.498126 0.388870 12 1 0 10.423104 -0.705222 0.452332 13 1 0 9.038480 -1.356351 -0.473757 14 6 0 8.189252 -4.075989 0.393769 15 1 0 7.741338 -3.576103 -0.460735 16 1 0 7.870661 -5.111795 0.451002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083380 0.000000 3 H 1.082423 1.873555 0.000000 4 C 1.350587 2.116621 2.106710 0.000000 5 H 2.107916 3.072009 2.420695 1.082224 0.000000 6 H 2.115669 2.446715 3.070559 1.083260 1.873461 7 C 2.835142 2.873969 3.240316 3.173409 3.755533 8 H 3.718625 3.504161 4.129340 4.157150 4.815816 9 C 3.157402 3.417735 3.742280 2.860960 3.281483 10 H 4.136858 4.254602 4.798951 3.748581 4.182367 11 C 2.943893 3.553354 3.472919 2.165380 2.214931 12 H 3.856252 4.421868 4.454699 2.838874 2.758145 13 H 3.149887 3.960017 3.337324 2.535313 2.202194 14 C 2.140532 2.321768 2.160247 2.941358 3.454799 15 H 2.514660 3.059875 2.164421 3.125891 3.292291 16 H 2.815747 2.689928 2.690484 3.855848 4.432660 6 7 8 9 10 6 H 0.000000 7 C 3.449225 0.000000 8 H 4.298828 1.086364 0.000000 9 C 2.898952 1.413476 2.143122 0.000000 10 H 3.535323 2.142192 2.413055 1.086367 0.000000 11 C 2.321363 2.462740 3.404847 1.361963 2.098827 12 H 2.679354 3.368107 4.178842 2.036579 2.275032 13 H 3.052932 2.791641 3.791319 2.038306 2.858317 14 C 3.568232 1.362593 2.097704 2.464068 3.405224 15 H 3.946871 2.037968 2.859193 2.789749 3.791889 16 H 4.446732 2.035822 2.271060 3.368105 4.177000 11 12 13 14 15 11 C 0.000000 12 H 1.085259 0.000000 13 H 1.087189 1.788516 0.000000 14 C 2.980290 4.044205 2.978292 0.000000 15 H 2.969333 4.033302 2.571002 1.086596 0.000000 16 H 4.043963 5.092431 4.040092 1.085205 1.790625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559212 -0.668621 -0.211601 2 1 0 1.407244 -1.201373 -1.142619 3 1 0 1.788738 -1.219247 0.691598 4 6 0 1.573706 0.681725 -0.190611 5 1 0 1.807511 1.201076 0.729616 6 1 0 1.426011 1.244967 -1.104065 7 6 0 -1.275464 -0.715020 -0.233642 8 1 0 -2.076150 -1.224454 -0.762382 9 6 0 -1.286773 0.698394 -0.240358 10 1 0 -2.093765 1.188488 -0.777727 11 6 0 -0.357258 1.491275 0.361544 12 1 0 -0.536245 2.545388 0.175542 13 1 0 -0.278922 1.294772 1.427953 14 6 0 -0.330382 -1.488881 0.370195 15 1 0 -0.244226 -1.275992 1.432243 16 1 0 -0.498446 -2.546859 0.196683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3578572 3.7270149 2.2696715 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 141.5159522141 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000504 -0.007810 -0.021213 Ang= 2.59 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) = 0.158929903910 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.001520607 -0.019676668 -0.009537748 2 1 -0.004631232 -0.007276337 0.011986008 3 1 -0.020870583 0.000265019 0.003868775 4 6 0.019694107 0.007607841 -0.011465371 5 1 -0.009671486 0.016547292 0.002509940 6 1 0.003697376 0.008348247 0.011887457 7 6 0.034396199 0.027633714 0.002405823 8 1 0.010834485 -0.009498447 0.010865979 9 6 -0.007514639 -0.043731953 0.002662840 10 1 0.013574800 -0.004464804 0.011014923 11 6 0.015110704 -0.002487902 -0.035753299 12 1 -0.000359506 0.020727597 0.015358955 13 1 -0.028265985 0.008259569 0.003320241 14 6 0.011915433 -0.012099930 -0.036898250 15 1 -0.021126216 0.019937505 0.002455310 16 1 -0.018304065 -0.010090743 0.015318419 ------------------------------------------------------------------- Cartesian Forces: Max 0.043731953 RMS 0.016540567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037998740 RMS 0.009488302 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03863 0.00082 0.00321 0.00593 0.00989 Eigenvalues --- 0.01170 0.01350 0.01699 0.01812 0.01873 Eigenvalues --- 0.02084 0.02474 0.02694 0.03012 0.03714 Eigenvalues --- 0.03888 0.04370 0.04696 0.05234 0.05820 Eigenvalues --- 0.06017 0.06361 0.06785 0.08266 0.09222 Eigenvalues --- 0.12185 0.12701 0.14309 0.34958 0.37170 Eigenvalues --- 0.37882 0.38897 0.39194 0.40975 0.41129 Eigenvalues --- 0.41392 0.41619 0.42174 0.44131 0.74764 Eigenvalues --- 0.75924 0.80409 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52433 -0.48267 -0.24843 0.22769 -0.20320 D7 A11 R9 D40 D35 1 0.17135 -0.15746 -0.15136 -0.14052 0.13559 RFO step: Lambda0=8.908142786D-04 Lambda=-4.00406610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.03092652 RMS(Int)= 0.00208289 Iteration 2 RMS(Cart)= 0.00152194 RMS(Int)= 0.00150447 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00150447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04729 0.01183 0.00000 0.01495 0.01495 2.06224 R2 2.04548 0.01091 0.00000 0.01574 0.01571 2.06120 R3 2.55224 0.02805 0.00000 0.01791 0.01808 2.57032 R4 4.04502 -0.00088 0.00000 0.04125 0.04114 4.08616 R5 4.08228 0.00865 0.00000 0.09490 0.09509 4.17737 R6 2.04511 0.01071 0.00000 0.01515 0.01479 2.05990 R7 2.04707 0.01185 0.00000 0.01473 0.01473 2.06180 R8 4.09198 0.00012 0.00000 0.04335 0.04341 4.13539 R9 4.18561 0.01000 0.00000 0.09224 0.09232 4.27793 R10 4.16154 -0.00735 0.00000 -0.05501 -0.05506 4.10649 R11 2.05293 0.01406 0.00000 0.01943 0.01943 2.07236 R12 2.67108 -0.01556 0.00000 -0.01567 -0.01584 2.65525 R13 2.57493 0.03800 0.00000 0.01627 0.01611 2.59104 R14 2.05294 0.01405 0.00000 0.01943 0.01943 2.07237 R15 2.57374 0.03731 0.00000 0.01600 0.01596 2.58970 R16 2.05084 0.01580 0.00000 0.01552 0.01552 2.06636 R17 2.05449 0.01669 0.00000 0.01435 0.01462 2.06911 R18 2.05337 0.01595 0.00000 0.01507 0.01507 2.06844 R19 2.05074 0.01581 0.00000 0.01540 0.01540 2.06614 A1 2.09055 -0.00217 0.00000 -0.01631 -0.01703 2.07352 A2 2.10194 0.00075 0.00000 0.01076 0.01064 2.11259 A3 1.49202 0.00218 0.00000 0.01580 0.01611 1.50813 A4 2.08675 0.00082 0.00000 0.00176 0.00175 2.08849 A5 1.96967 -0.00007 0.00000 -0.01100 -0.01131 1.95836 A6 2.08902 -0.00020 0.00000 -0.00225 -0.00235 2.08667 A7 2.10051 0.00139 0.00000 0.01356 0.01342 2.11394 A8 1.94785 0.00120 0.00000 -0.00454 -0.00497 1.94288 A9 2.09088 -0.00164 0.00000 -0.01412 -0.01456 2.07633 A10 1.46967 0.00028 0.00000 0.00836 0.00883 1.47851 A11 1.65628 -0.00194 0.00000 -0.02240 -0.02331 1.63297 A12 2.04959 -0.00475 0.00000 -0.00631 -0.00601 2.04358 A13 2.04942 0.00353 0.00000 0.00877 0.00907 2.05849 A14 2.18409 0.00120 0.00000 -0.00270 -0.00348 2.18061 A15 2.04812 -0.00436 0.00000 -0.00569 -0.00545 2.04267 A16 2.18288 0.00086 0.00000 -0.00267 -0.00332 2.17956 A17 2.05211 0.00349 0.00000 0.00814 0.00838 2.06049 A18 1.85278 -0.00462 0.00000 -0.01552 -0.01497 1.83781 A19 2.05613 -0.01144 0.00000 -0.07863 -0.07824 1.97789 A20 1.68937 -0.00785 0.00000 -0.07385 -0.07327 1.61609 A21 2.29721 -0.00201 0.00000 -0.01174 -0.01178 2.28543 A22 1.89329 -0.01225 0.00000 -0.07769 -0.07729 1.81600 A23 1.95751 0.00948 0.00000 0.05040 0.04709 2.00460 A24 1.95783 0.01028 0.00000 0.06884 0.06615 2.02398 A25 1.93430 0.00237 0.00000 0.03621 0.02835 1.96265 A26 1.84855 -0.00433 0.00000 -0.01261 -0.01198 1.83657 A27 1.69168 -0.00867 0.00000 -0.07825 -0.07802 1.61365 A28 2.05652 -0.01131 0.00000 -0.07814 -0.07784 1.97868 A29 2.31235 -0.00119 0.00000 -0.00785 -0.00793 2.30441 A30 1.32054 -0.01062 0.00000 -0.07075 -0.07013 1.25041 A31 1.87276 -0.01293 0.00000 -0.08169 -0.08124 1.79152 A32 1.95721 0.01067 0.00000 0.06753 0.06480 2.02201 A33 1.95564 0.00920 0.00000 0.05008 0.04697 2.00261 A34 1.93860 0.00262 0.00000 0.03827 0.03037 1.96896 D1 -3.05359 0.00746 0.00000 0.04518 0.04499 -3.00860 D2 0.00800 0.00091 0.00000 0.00394 0.00382 0.01182 D3 1.68505 0.00266 0.00000 0.01774 0.01790 1.70295 D4 -0.00753 0.00008 0.00000 -0.00154 -0.00159 -0.00912 D5 3.05407 -0.00647 0.00000 -0.04278 -0.04277 3.01130 D6 -1.55207 -0.00472 0.00000 -0.02898 -0.02869 -1.58075 D7 1.50969 0.00436 0.00000 0.02684 0.02658 1.53627 D8 -1.71190 -0.00219 0.00000 -0.01440 -0.01460 -1.72650 D9 -0.03485 -0.00044 0.00000 -0.00060 -0.00051 -0.03536 D10 -1.38482 0.00066 0.00000 0.00829 0.00842 -1.37640 D11 2.88374 -0.00640 0.00000 -0.03163 -0.03027 2.85347 D12 0.81945 0.00097 0.00000 0.00717 0.00618 0.82563 D13 0.73062 0.00244 0.00000 0.02533 0.02529 0.75590 D14 -1.28401 -0.00461 0.00000 -0.01459 -0.01340 -1.29741 D15 2.93489 0.00276 0.00000 0.02421 0.02305 2.95793 D16 -1.56503 -0.00107 0.00000 -0.00379 -0.00374 -1.56878 D17 1.65611 0.00530 0.00000 0.03594 0.03526 1.69137 D18 -0.67230 -0.00227 0.00000 -0.02407 -0.02406 -0.69635 D19 -2.88249 -0.00249 0.00000 -0.01977 -0.01881 -2.90131 D20 1.34327 0.00457 0.00000 0.01789 0.01681 1.36009 D21 1.42913 -0.00051 0.00000 -0.00658 -0.00661 1.42252 D22 -0.78107 -0.00073 0.00000 -0.00228 -0.00137 -0.78244 D23 -2.83849 0.00633 0.00000 0.03537 0.03426 -2.80423 D24 2.41024 0.00060 0.00000 -0.01242 -0.01309 2.39715 D25 -0.00432 -0.00041 0.00000 -0.00243 -0.00251 -0.00683 D26 -3.13259 0.00094 0.00000 0.01759 0.01755 -3.11504 D27 3.12264 -0.00194 0.00000 -0.02272 -0.02284 3.09981 D28 -0.00563 -0.00060 0.00000 -0.00270 -0.00278 -0.00841 D29 2.30475 -0.00503 0.00000 -0.05265 -0.05267 2.25208 D30 2.54876 -0.00714 0.00000 -0.08046 -0.08007 2.46870 D31 -2.15353 -0.01288 0.00000 -0.12196 -0.12453 -2.27806 D32 0.04044 0.00636 0.00000 0.02237 0.02446 0.06489 D33 -0.82222 -0.00343 0.00000 -0.03224 -0.03206 -0.85428 D34 -0.57820 -0.00555 0.00000 -0.06006 -0.05946 -0.63766 D35 1.00269 -0.01128 0.00000 -0.10155 -0.10392 0.89877 D36 -3.08653 0.00796 0.00000 0.04277 0.04506 -3.04147 D37 0.81418 0.00359 0.00000 0.03309 0.03293 0.84711 D38 0.55113 0.00504 0.00000 0.05681 0.05627 0.60741 D39 3.08258 -0.00801 0.00000 -0.04468 -0.04704 3.03553 D40 -1.01041 0.01077 0.00000 0.09808 0.10021 -0.91020 D41 -2.31407 0.00499 0.00000 0.05325 0.05327 -2.26080 D42 -2.57712 0.00644 0.00000 0.07697 0.07662 -2.50050 D43 -0.04567 -0.00661 0.00000 -0.02453 -0.02670 -0.07237 D44 2.14453 0.01218 0.00000 0.11824 0.12056 2.26509 Item Value Threshold Converged? Maximum Force 0.037999 0.000450 NO RMS Force 0.009488 0.000300 NO Maximum Displacement 0.103988 0.001800 NO RMS Displacement 0.030462 0.001200 NO Predicted change in Energy=-2.076406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.476914 -2.736642 1.879604 2 1 0 7.741959 -3.515814 2.596236 3 1 0 6.592072 -2.874338 1.256864 4 6 0 8.129024 -1.543059 1.868082 5 1 0 7.765545 -0.737881 1.229506 6 1 0 8.940980 -1.337337 2.567230 7 6 0 9.573493 -3.967134 0.395281 8 1 0 10.164720 -4.888127 0.464945 9 6 0 10.279208 -2.752121 0.396918 10 1 0 11.371572 -2.810230 0.474427 11 6 0 9.701712 -1.510347 0.346744 12 1 0 10.397705 -0.674811 0.461421 13 1 0 8.983452 -1.348070 -0.463586 14 6 0 8.207855 -4.081983 0.352732 15 1 0 7.706614 -3.524524 -0.444815 16 1 0 7.831019 -5.102960 0.457738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091293 0.000000 3 H 1.090739 1.878204 0.000000 4 C 1.360155 2.138175 2.123232 0.000000 5 H 2.121551 3.096033 2.437670 1.090050 0.000000 6 H 2.138779 2.486816 3.097871 1.091055 1.878963 7 C 2.848327 2.898691 3.290198 3.183045 3.793769 8 H 3.722156 3.506481 4.176876 4.159607 4.854393 9 C 3.170402 3.443524 3.788062 2.872185 3.326990 10 H 4.141050 4.263099 4.843546 3.749948 4.227080 11 C 2.967016 3.594822 3.515487 2.188352 2.263783 12 H 3.846220 4.436409 4.466933 2.807038 2.742663 13 H 3.112608 3.950055 3.317852 2.490933 2.173060 14 C 2.162303 2.360279 2.210569 2.957809 3.485310 15 H 2.465044 3.041269 2.135569 3.074756 3.251492 16 H 2.783263 2.664608 2.672143 3.840674 4.433263 6 7 8 9 10 6 H 0.000000 7 C 3.468900 0.000000 8 H 4.304096 1.096644 0.000000 9 C 2.915943 1.405095 2.140153 0.000000 10 H 3.529450 2.139574 2.402964 1.096651 0.000000 11 C 2.353551 2.460609 3.411413 1.370409 2.120007 12 H 2.644886 3.394568 4.219754 2.081687 2.347041 13 H 3.031133 2.818740 3.845720 2.095426 2.953116 14 C 3.602021 1.371120 2.119382 2.461907 3.411931 15 H 3.921717 2.094493 2.954549 2.814846 3.845405 16 H 4.456668 2.080917 2.343579 3.394668 4.218104 11 12 13 14 15 11 C 0.000000 12 H 1.093471 0.000000 13 H 1.094928 1.819074 0.000000 14 C 2.974047 4.051676 2.956722 0.000000 15 H 2.943449 4.022947 2.523414 1.094570 0.000000 16 H 4.051997 5.118241 4.034369 1.093355 1.822509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568339 -0.655615 -0.225451 2 1 0 1.426753 -1.204005 -1.158265 3 1 0 1.846561 -1.208915 0.672415 4 6 0 1.564043 0.704360 -0.203758 5 1 0 1.830692 1.228346 0.714145 6 1 0 1.408147 1.282380 -1.115893 7 6 0 -1.279090 -0.726515 -0.234778 8 1 0 -2.061321 -1.245346 -0.801839 9 6 0 -1.307752 0.678263 -0.243165 10 1 0 -2.106801 1.157104 -0.821850 11 6 0 -0.394202 1.484502 0.384070 12 1 0 -0.511780 2.553364 0.185606 13 1 0 -0.215834 1.273047 1.443475 14 6 0 -0.328452 -1.488802 0.393851 15 1 0 -0.143642 -1.249333 1.445793 16 1 0 -0.410091 -2.563800 0.211809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3308683 3.6731001 2.2585191 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 141.0508114357 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000285 -0.003231 -0.006164 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.137406570884 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0064 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 0.004463999 -0.004838390 -0.004420857 2 1 -0.003738933 -0.002560934 0.006184525 3 1 -0.013150187 0.000826959 0.005790341 4 6 0.008446321 -0.002776399 -0.006702564 5 1 -0.006092622 0.010394102 0.004379469 6 1 -0.000083051 0.004944923 0.006408204 7 6 0.010503321 0.009091336 -0.000087974 8 1 0.004522419 -0.003809112 0.009723486 9 6 -0.003324542 -0.013789179 0.000015036 10 1 0.005484510 -0.001883009 0.009851215 11 6 0.018683796 -0.007966394 -0.032705121 12 1 -0.003323629 0.010767649 0.010658496 13 1 -0.017792355 0.003477674 0.007640199 14 6 0.018300656 -0.012236582 -0.033930629 15 1 -0.011703355 0.012882857 0.006606790 16 1 -0.011196349 -0.002525502 0.010589384 ------------------------------------------------------------------- Cartesian Forces: Max 0.033930629 RMS 0.010871588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013399432 RMS 0.004845831 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04647 0.00083 0.00344 0.00593 0.00988 Eigenvalues --- 0.01167 0.01353 0.01697 0.01812 0.01877 Eigenvalues --- 0.02112 0.02474 0.02697 0.02969 0.03324 Eigenvalues --- 0.03813 0.04369 0.04670 0.05206 0.05843 Eigenvalues --- 0.05959 0.06344 0.06765 0.08262 0.08993 Eigenvalues --- 0.12177 0.12690 0.14286 0.34875 0.37091 Eigenvalues --- 0.37854 0.38884 0.39194 0.40969 0.41090 Eigenvalues --- 0.41275 0.41566 0.42135 0.44143 0.74668 Eigenvalues --- 0.75862 0.80425 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52544 -0.48092 -0.22038 0.20194 -0.18491 R9 D40 D44 D35 D31 1 -0.17063 -0.16770 -0.16747 0.16138 0.16038 RFO step: Lambda0=9.794185154D-04 Lambda=-2.40918982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.03981403 RMS(Int)= 0.00212173 Iteration 2 RMS(Cart)= 0.00192641 RMS(Int)= 0.00125022 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00125022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06224 0.00498 0.00000 0.00828 0.00828 2.07052 R2 2.06120 0.00489 0.00000 0.00980 0.01029 2.07148 R3 2.57032 0.00783 0.00000 0.02150 0.02180 2.59212 R4 4.08616 0.00174 0.00000 -0.08313 -0.08342 4.00274 R5 4.17737 0.00733 0.00000 0.09658 0.09676 4.27413 R6 2.05990 0.00502 0.00000 0.01076 0.01095 2.07085 R7 2.06180 0.00498 0.00000 0.00792 0.00792 2.06972 R8 4.13539 0.00200 0.00000 -0.07869 -0.07905 4.05633 R9 4.27793 0.00762 0.00000 0.05766 0.05767 4.33560 R10 4.10649 -0.00501 0.00000 -0.02178 -0.02137 4.08512 R11 2.07236 0.00625 0.00000 0.00923 0.00923 2.08158 R12 2.65525 -0.00409 0.00000 -0.01820 -0.01850 2.63675 R13 2.59104 0.01340 0.00000 0.01602 0.01584 2.60688 R14 2.07237 0.00626 0.00000 0.00937 0.00937 2.08174 R15 2.58970 0.01310 0.00000 0.01509 0.01494 2.60464 R16 2.06636 0.00723 0.00000 0.00721 0.00721 2.07357 R17 2.06911 0.00730 0.00000 0.00769 0.00750 2.07662 R18 2.06844 0.00711 0.00000 0.00972 0.00972 2.07816 R19 2.06614 0.00723 0.00000 0.00700 0.00700 2.07314 A1 2.07352 -0.00175 0.00000 -0.01053 -0.01413 2.05939 A2 2.11259 0.00056 0.00000 0.00369 0.00306 2.11564 A3 1.50813 0.00155 0.00000 0.03598 0.03678 1.54490 A4 2.08849 0.00059 0.00000 -0.00829 -0.01058 2.07791 A5 1.95836 -0.00006 0.00000 -0.01764 -0.01855 1.93981 A6 2.08667 0.00000 0.00000 -0.01043 -0.01256 2.07411 A7 2.11394 0.00088 0.00000 0.00795 0.00725 2.12118 A8 1.94288 0.00075 0.00000 0.00365 0.00329 1.94617 A9 2.07633 -0.00135 0.00000 -0.00869 -0.01080 2.06553 A10 1.47851 0.00054 0.00000 0.02202 0.02244 1.50094 A11 1.63297 -0.00172 0.00000 -0.07286 -0.07281 1.56016 A12 2.04358 -0.00197 0.00000 0.01159 0.01164 2.05522 A13 2.05849 0.00172 0.00000 0.00973 0.00979 2.06828 A14 2.18061 0.00020 0.00000 -0.02216 -0.02267 2.15794 A15 2.04267 -0.00183 0.00000 0.01144 0.01144 2.05410 A16 2.17956 0.00017 0.00000 -0.02089 -0.02133 2.15824 A17 2.06049 0.00161 0.00000 0.00863 0.00868 2.06918 A18 1.83781 -0.00281 0.00000 -0.00586 -0.00515 1.83266 A19 1.97789 -0.00784 0.00000 -0.09179 -0.09121 1.88668 A20 1.61609 -0.00574 0.00000 -0.04293 -0.04348 1.57261 A21 2.28543 -0.00164 0.00000 0.00691 0.00593 2.29136 A22 1.81600 -0.00814 0.00000 -0.09655 -0.09561 1.72039 A23 2.00460 0.00548 0.00000 0.03986 0.03658 2.04118 A24 2.02398 0.00619 0.00000 0.04353 0.04211 2.06609 A25 1.96265 0.00097 0.00000 0.02567 0.02014 1.98280 A26 1.83657 -0.00256 0.00000 0.00372 0.00474 1.84131 A27 1.61365 -0.00626 0.00000 -0.04191 -0.04260 1.57105 A28 1.97868 -0.00781 0.00000 -0.09751 -0.09743 1.88125 A29 2.30441 -0.00126 0.00000 0.01507 0.01321 2.31763 A30 1.25041 -0.00653 0.00000 -0.02814 -0.02765 1.22276 A31 1.79152 -0.00856 0.00000 -0.10656 -0.10507 1.68645 A32 2.02201 0.00626 0.00000 0.03580 0.03452 2.05653 A33 2.00261 0.00542 0.00000 0.04132 0.03865 2.04126 A34 1.96896 0.00111 0.00000 0.02705 0.02176 1.99072 D1 -3.00860 0.00513 0.00000 0.11273 0.11238 -2.89622 D2 0.01182 0.00046 0.00000 0.00433 0.00414 0.01596 D3 1.70295 0.00204 0.00000 0.03812 0.03821 1.74116 D4 -0.00912 0.00000 0.00000 -0.01266 -0.01248 -0.02160 D5 3.01130 -0.00467 0.00000 -0.12107 -0.12072 2.89058 D6 -1.58075 -0.00309 0.00000 -0.08728 -0.08665 -1.66740 D7 1.53627 0.00290 0.00000 0.07691 0.07659 1.61285 D8 -1.72650 -0.00177 0.00000 -0.03149 -0.03165 -1.75815 D9 -0.03536 -0.00019 0.00000 0.00229 0.00242 -0.03295 D10 -1.37640 0.00065 0.00000 0.01847 0.01907 -1.35733 D11 2.85347 -0.00339 0.00000 -0.00616 -0.00425 2.84922 D12 0.82563 0.00055 0.00000 0.00999 0.01024 0.83587 D13 0.75590 0.00194 0.00000 0.03521 0.03499 0.79089 D14 -1.29741 -0.00210 0.00000 0.01059 0.01166 -1.28575 D15 2.95793 0.00183 0.00000 0.02674 0.02616 2.98409 D16 -1.56878 -0.00097 0.00000 -0.02854 -0.02745 -1.59622 D17 1.69137 0.00344 0.00000 0.07636 0.07605 1.76742 D18 -0.69635 -0.00182 0.00000 -0.03786 -0.03762 -0.73398 D19 -2.90131 -0.00157 0.00000 -0.02395 -0.02373 -2.92504 D20 1.36009 0.00225 0.00000 -0.00738 -0.00825 1.35184 D21 1.42252 -0.00055 0.00000 -0.01996 -0.02004 1.40247 D22 -0.78244 -0.00031 0.00000 -0.00606 -0.00615 -0.78859 D23 -2.80423 0.00352 0.00000 0.01051 0.00933 -2.79490 D24 2.39715 -0.00059 0.00000 -0.03295 -0.03350 2.36365 D25 -0.00683 -0.00026 0.00000 -0.00356 -0.00370 -0.01053 D26 -3.11504 0.00121 0.00000 0.02561 0.02595 -3.08909 D27 3.09981 -0.00183 0.00000 -0.03263 -0.03331 3.06650 D28 -0.00841 -0.00036 0.00000 -0.00346 -0.00366 -0.01207 D29 2.25208 -0.00399 0.00000 -0.06391 -0.06395 2.18813 D30 2.46870 -0.00610 0.00000 -0.09637 -0.09648 2.37221 D31 -2.27806 -0.01041 0.00000 -0.09782 -0.09897 -2.37703 D32 0.06489 0.00440 0.00000 0.03118 0.03266 0.09756 D33 -0.85428 -0.00233 0.00000 -0.03464 -0.03416 -0.88844 D34 -0.63766 -0.00445 0.00000 -0.06710 -0.06670 -0.70436 D35 0.89877 -0.00876 0.00000 -0.06854 -0.06918 0.82959 D36 -3.04147 0.00606 0.00000 0.06045 0.06245 -2.97901 D37 0.84711 0.00248 0.00000 0.03181 0.03098 0.87809 D38 0.60741 0.00411 0.00000 0.05853 0.05811 0.66552 D39 3.03553 -0.00610 0.00000 -0.06429 -0.06642 2.96912 D40 -0.91020 0.00846 0.00000 0.06923 0.07004 -0.84016 D41 -2.26080 0.00402 0.00000 0.06122 0.06083 -2.19997 D42 -2.50050 0.00565 0.00000 0.08793 0.08796 -2.41254 D43 -0.07237 -0.00456 0.00000 -0.03489 -0.03657 -0.10894 D44 2.26509 0.01000 0.00000 0.09864 0.09988 2.36497 Item Value Threshold Converged? Maximum Force 0.013399 0.000450 NO RMS Force 0.004846 0.000300 NO Maximum Displacement 0.130030 0.001800 NO RMS Displacement 0.039890 0.001200 NO Predicted change in Energy=-1.308326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.505439 -2.766706 1.840516 2 1 0 7.749799 -3.540271 2.576982 3 1 0 6.564552 -2.862756 1.286329 4 6 0 8.169093 -1.566367 1.823435 5 1 0 7.750958 -0.739496 1.238349 6 1 0 8.973427 -1.346362 2.533513 7 6 0 9.600994 -3.974617 0.391065 8 1 0 10.180063 -4.904288 0.508342 9 6 0 10.301733 -2.768033 0.392702 10 1 0 11.394946 -2.811103 0.521446 11 6 0 9.695681 -1.532563 0.314816 12 1 0 10.330455 -0.655196 0.491795 13 1 0 8.931004 -1.373727 -0.458242 14 6 0 8.225691 -4.059558 0.325137 15 1 0 7.709887 -3.455715 -0.435584 16 1 0 7.780124 -5.048621 0.488727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095672 0.000000 3 H 1.096182 1.878728 0.000000 4 C 1.371693 2.154052 2.131586 0.000000 5 H 2.128959 3.104236 2.432714 1.095846 0.000000 6 H 2.156991 2.512448 3.107667 1.095246 1.881533 7 C 2.819807 2.897208 3.355252 3.146696 3.821850 8 H 3.673903 3.470734 4.224339 4.112808 4.876367 9 C 3.148878 3.446708 3.843704 2.835340 3.366977 10 H 4.107333 4.247824 4.890850 3.694681 4.252547 11 C 2.940753 3.596491 3.537968 2.146519 2.294301 12 H 3.776008 4.396754 4.436962 2.697217 2.686680 13 H 3.042518 3.911744 3.295578 2.413228 2.161753 14 C 2.118161 2.359436 2.261771 2.909313 3.475937 15 H 2.386873 3.014016 2.151367 2.980549 3.190859 16 H 2.666444 2.576208 2.625222 3.749512 4.373939 6 7 8 9 10 6 H 0.000000 7 C 3.448427 0.000000 8 H 4.268035 1.101527 0.000000 9 C 2.892856 1.395308 2.142839 0.000000 10 H 3.472411 2.142201 2.420234 1.101610 0.000000 11 C 2.340714 2.445078 3.411833 1.378315 2.136554 12 H 2.547126 3.400120 4.251784 2.115354 2.404570 13 H 2.992181 2.816885 3.867725 2.132392 3.016098 14 C 3.577355 1.379501 2.136985 2.445926 3.411943 15 H 3.855053 2.128120 3.015150 2.806533 3.861487 16 H 4.394525 2.116268 2.404356 3.401297 4.251411 11 12 13 14 15 11 C 0.000000 12 H 1.097284 0.000000 13 H 1.098898 1.837748 0.000000 14 C 2.923471 4.005931 2.885280 0.000000 15 H 2.864435 3.945923 2.413776 1.099716 0.000000 16 H 4.007776 5.079998 3.965618 1.097059 1.842996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560533 -0.602271 -0.240201 2 1 0 1.456650 -1.162757 -1.175915 3 1 0 1.969660 -1.126810 0.631057 4 6 0 1.489234 0.767422 -0.220257 5 1 0 1.824822 1.301171 0.676053 6 1 0 1.311853 1.345158 -1.133669 7 6 0 -1.254018 -0.774062 -0.229865 8 1 0 -1.991411 -1.339442 -0.821437 9 6 0 -1.342112 0.618418 -0.240958 10 1 0 -2.138413 1.076164 -0.849166 11 6 0 -0.448878 1.445536 0.405386 12 1 0 -0.520139 2.519200 0.190445 13 1 0 -0.192009 1.222024 1.450201 14 6 0 -0.255501 -1.471505 0.417870 15 1 0 -0.017733 -1.185450 1.452768 16 1 0 -0.198825 -2.550488 0.227814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3876987 3.7280724 2.3085103 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 141.4073093633 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.001242 -0.006654 -0.021064 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.124014322280 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004517685 -0.009645597 -0.007030446 2 1 -0.002928531 0.000246314 0.004032910 3 1 -0.008215114 0.000719188 0.006267519 4 6 0.011512505 0.000630747 -0.009069271 5 1 -0.003940434 0.006705942 0.005775428 6 1 -0.002480504 0.002719604 0.004787259 7 6 0.007467195 0.002998575 -0.000792345 8 1 0.001234869 -0.000613317 0.006884908 9 6 0.000385572 -0.008293613 -0.001087899 10 1 0.001103876 -0.000666833 0.006879017 11 6 0.006886341 -0.002610728 -0.018054411 12 1 -0.003137168 0.004726994 0.005759465 13 1 -0.008641131 0.000390444 0.004738412 14 6 0.006735856 -0.003708799 -0.018695571 15 1 -0.004767759 0.006096213 0.004049823 16 1 -0.005733260 0.000304866 0.005555202 ------------------------------------------------------------------- Cartesian Forces: Max 0.018695571 RMS 0.006399794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007544199 RMS 0.002764760 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05046 0.00084 0.00230 0.00592 0.00988 Eigenvalues --- 0.01161 0.01336 0.01700 0.01810 0.01851 Eigenvalues --- 0.02124 0.02441 0.02653 0.03001 0.03559 Eigenvalues --- 0.03825 0.04354 0.04660 0.05134 0.05811 Eigenvalues --- 0.05894 0.06326 0.06708 0.08249 0.08839 Eigenvalues --- 0.12163 0.12658 0.14249 0.34689 0.36842 Eigenvalues --- 0.37772 0.38839 0.39189 0.40962 0.41076 Eigenvalues --- 0.41264 0.41545 0.42132 0.44080 0.74609 Eigenvalues --- 0.75763 0.80249 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.53079 -0.48909 -0.24063 0.22033 -0.19735 D7 R9 D40 A11 D35 1 0.16532 -0.15606 -0.15134 -0.14969 0.14723 RFO step: Lambda0=2.449513945D-04 Lambda=-1.34965988D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05695553 RMS(Int)= 0.00425152 Iteration 2 RMS(Cart)= 0.00412029 RMS(Int)= 0.00208863 Iteration 3 RMS(Cart)= 0.00001600 RMS(Int)= 0.00208858 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00208858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07052 0.00188 0.00000 0.00473 0.00473 2.07525 R2 2.07148 0.00252 0.00000 0.00983 0.01014 2.08163 R3 2.59212 0.00675 0.00000 0.01057 0.01144 2.60357 R4 4.00274 -0.00198 0.00000 0.02808 0.02740 4.03014 R5 4.27413 0.00419 0.00000 0.11603 0.11651 4.39063 R6 2.07085 0.00227 0.00000 0.00976 0.01019 2.08104 R7 2.06972 0.00183 0.00000 0.00456 0.00456 2.07427 R8 4.05633 -0.00181 0.00000 0.00471 0.00370 4.06003 R9 4.33560 0.00360 0.00000 0.09751 0.09676 4.43236 R10 4.08512 -0.00190 0.00000 0.05060 0.05285 4.13797 R11 2.08158 0.00190 0.00000 0.00442 0.00442 2.08601 R12 2.63675 -0.00278 0.00000 0.00542 0.00454 2.64129 R13 2.60688 0.00750 0.00000 -0.00009 -0.00054 2.60634 R14 2.08174 0.00193 0.00000 0.00466 0.00466 2.08640 R15 2.60464 0.00754 0.00000 0.00011 -0.00039 2.60425 R16 2.07357 0.00289 0.00000 0.00419 0.00419 2.07776 R17 2.07662 0.00301 0.00000 0.00216 0.00206 2.07867 R18 2.07816 0.00278 0.00000 0.00375 0.00375 2.08191 R19 2.07314 0.00288 0.00000 0.00483 0.00483 2.07797 A1 2.05939 -0.00113 0.00000 -0.02698 -0.03091 2.02848 A2 2.11564 0.00000 0.00000 0.00181 0.00112 2.11677 A3 1.54490 0.00147 0.00000 0.03785 0.03938 1.58428 A4 2.07791 0.00002 0.00000 0.00202 0.00279 2.08070 A5 1.93981 -0.00003 0.00000 -0.00126 -0.00432 1.93548 A6 2.07411 -0.00019 0.00000 0.00451 0.00489 2.07900 A7 2.12118 0.00019 0.00000 0.00383 0.00301 2.12420 A8 1.94617 0.00016 0.00000 -0.01579 -0.01768 1.92849 A9 2.06553 -0.00082 0.00000 -0.02779 -0.03114 2.03439 A10 1.50094 0.00101 0.00000 0.04790 0.04951 1.55046 A11 1.56016 -0.00231 0.00000 -0.06681 -0.06675 1.49341 A12 2.05522 -0.00080 0.00000 -0.00077 0.00070 2.05592 A13 2.06828 0.00073 0.00000 0.01080 0.01249 2.08078 A14 2.15794 0.00000 0.00000 -0.01212 -0.01601 2.14193 A15 2.05410 -0.00081 0.00000 -0.00130 0.00028 2.05438 A16 2.15824 0.00015 0.00000 -0.00943 -0.01343 2.14481 A17 2.06918 0.00059 0.00000 0.00842 0.00993 2.07910 A18 1.83266 -0.00178 0.00000 -0.05548 -0.05543 1.77723 A19 1.88668 -0.00433 0.00000 -0.07278 -0.07212 1.81456 A20 1.57261 -0.00256 0.00000 -0.04314 -0.04226 1.53034 A21 2.29136 -0.00108 0.00000 -0.04131 -0.04477 2.24659 A22 1.72039 -0.00460 0.00000 -0.08722 -0.08691 1.63348 A23 2.04118 0.00253 0.00000 0.03223 0.02519 2.06637 A24 2.06609 0.00300 0.00000 0.05594 0.05281 2.11889 A25 1.98280 0.00000 0.00000 0.02400 0.01794 2.00074 A26 1.84131 -0.00168 0.00000 -0.07187 -0.07171 1.76960 A27 1.57105 -0.00254 0.00000 -0.01749 -0.01597 1.55508 A28 1.88125 -0.00426 0.00000 -0.06354 -0.06313 1.81812 A29 2.31763 -0.00095 0.00000 -0.06177 -0.06569 2.25194 A30 1.22276 -0.00242 0.00000 0.01229 0.01450 1.23726 A31 1.68645 -0.00476 0.00000 -0.07736 -0.07802 1.60843 A32 2.05653 0.00285 0.00000 0.05043 0.04835 2.10488 A33 2.04126 0.00252 0.00000 0.03108 0.02362 2.06487 A34 1.99072 0.00004 0.00000 0.02019 0.01604 2.00676 D1 -2.89622 0.00458 0.00000 0.09388 0.09299 -2.80323 D2 0.01596 0.00032 0.00000 -0.00802 -0.00846 0.00750 D3 1.74116 0.00180 0.00000 0.04409 0.04400 1.78516 D4 -0.02160 -0.00043 0.00000 -0.01035 -0.01046 -0.03206 D5 2.89058 -0.00469 0.00000 -0.11225 -0.11191 2.77867 D6 -1.66740 -0.00321 0.00000 -0.06014 -0.05945 -1.72685 D7 1.61285 0.00272 0.00000 0.04539 0.04482 1.65767 D8 -1.75815 -0.00154 0.00000 -0.05651 -0.05663 -1.81478 D9 -0.03295 -0.00005 0.00000 -0.00440 -0.00417 -0.03711 D10 -1.35733 0.00072 0.00000 0.06117 0.06160 -1.29573 D11 2.84922 -0.00121 0.00000 0.02487 0.02506 2.87427 D12 0.83587 0.00030 0.00000 0.01934 0.02131 0.85718 D13 0.79089 0.00136 0.00000 0.07970 0.07977 0.87066 D14 -1.28575 -0.00056 0.00000 0.04341 0.04323 -1.24252 D15 2.98409 0.00094 0.00000 0.03787 0.03948 3.02357 D16 -1.59622 -0.00075 0.00000 0.01141 0.01225 -1.58398 D17 1.76742 0.00324 0.00000 0.10601 0.10432 1.87174 D18 -0.73398 -0.00129 0.00000 -0.07132 -0.07126 -0.80523 D19 -2.92504 -0.00081 0.00000 -0.03591 -0.03664 -2.96168 D20 1.35184 0.00079 0.00000 -0.03463 -0.03435 1.31749 D21 1.40247 -0.00062 0.00000 -0.04956 -0.05021 1.35226 D22 -0.78859 -0.00015 0.00000 -0.01415 -0.01559 -0.80419 D23 -2.79490 0.00145 0.00000 -0.01287 -0.01330 -2.80821 D24 2.36365 -0.00088 0.00000 -0.07029 -0.06993 2.29372 D25 -0.01053 -0.00010 0.00000 0.00726 0.00782 -0.00271 D26 -3.08909 0.00110 0.00000 0.05055 0.05199 -3.03711 D27 3.06650 -0.00128 0.00000 -0.03094 -0.03099 3.03551 D28 -0.01207 -0.00008 0.00000 0.01235 0.01318 0.00111 D29 2.18813 -0.00297 0.00000 -0.13411 -0.13426 2.05388 D30 2.37221 -0.00453 0.00000 -0.21110 -0.20739 2.16482 D31 -2.37703 -0.00593 0.00000 -0.17809 -0.18079 -2.55781 D32 0.09756 0.00218 0.00000 -0.01842 -0.01746 0.08010 D33 -0.88844 -0.00173 0.00000 -0.09523 -0.09449 -0.98293 D34 -0.70436 -0.00329 0.00000 -0.17222 -0.16763 -0.87199 D35 0.82959 -0.00469 0.00000 -0.13920 -0.14102 0.68857 D36 -2.97901 0.00342 0.00000 0.02046 0.02230 -2.95671 D37 0.87809 0.00170 0.00000 0.08773 0.08677 0.96486 D38 0.66552 0.00299 0.00000 0.15476 0.15148 0.81700 D39 2.96912 -0.00361 0.00000 -0.02654 -0.02900 2.94012 D40 -0.84016 0.00474 0.00000 0.15192 0.15471 -0.68545 D41 -2.19997 0.00296 0.00000 0.13171 0.13188 -2.06808 D42 -2.41254 0.00424 0.00000 0.19873 0.19659 -2.21595 D43 -0.10894 -0.00235 0.00000 0.01743 0.01611 -0.09283 D44 2.36497 0.00599 0.00000 0.19589 0.19982 2.56479 Item Value Threshold Converged? Maximum Force 0.007544 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.247963 0.001800 NO RMS Displacement 0.058208 0.001200 NO Predicted change in Energy=-9.746447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.556344 -2.792149 1.822657 2 1 0 7.799084 -3.567081 2.561941 3 1 0 6.566698 -2.868137 1.344915 4 6 0 8.218931 -1.584271 1.808532 5 1 0 7.758913 -0.726723 1.293054 6 1 0 9.015527 -1.354787 2.527996 7 6 0 9.601524 -3.980731 0.402518 8 1 0 10.163107 -4.901036 0.639558 9 6 0 10.302391 -2.771440 0.401868 10 1 0 11.379763 -2.802389 0.641234 11 6 0 9.686216 -1.549494 0.239516 12 1 0 10.268923 -0.639183 0.441236 13 1 0 8.857650 -1.415350 -0.471439 14 6 0 8.233765 -4.049863 0.239153 15 1 0 7.720851 -3.391409 -0.479943 16 1 0 7.734159 -5.011336 0.426530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098172 0.000000 3 H 1.101549 1.867739 0.000000 4 C 1.377749 2.162274 2.143158 0.000000 5 H 2.141845 3.111161 2.451474 1.101237 0.000000 6 H 2.166270 2.524902 3.112341 1.097659 1.870461 7 C 2.759036 2.843062 3.366919 3.103459 3.844065 8 H 3.555607 3.326198 4.190986 4.018364 4.861285 9 C 3.091900 3.400810 3.854101 2.780087 3.382951 10 H 4.001799 4.134626 4.864677 3.582912 4.224194 11 C 2.930338 3.609097 3.562600 2.148475 2.345504 12 H 3.728495 4.378365 4.414900 2.639158 2.652057 13 H 2.975206 3.866769 3.264689 2.373766 2.189718 14 C 2.132658 2.411923 2.323424 2.922725 3.518445 15 H 2.384982 3.047956 2.221708 2.958200 3.200862 16 H 2.627847 2.578773 2.607623 3.726890 4.371429 6 7 8 9 10 6 H 0.000000 7 C 3.428794 0.000000 8 H 4.178399 1.103868 0.000000 9 C 2.860655 1.397713 2.147342 0.000000 10 H 3.353362 2.146534 2.425814 1.104076 0.000000 11 C 2.392671 2.438166 3.408855 1.378108 2.144580 12 H 2.537254 3.407765 4.267777 2.132883 2.439964 13 H 3.004197 2.810396 3.884397 2.165392 3.085931 14 C 3.621242 1.379214 2.146434 2.437224 3.408103 15 H 3.856385 2.159390 3.081699 2.797553 3.871901 16 H 4.407767 2.133021 2.440766 3.407868 4.268018 11 12 13 14 15 11 C 0.000000 12 H 1.099502 0.000000 13 H 1.099987 1.851244 0.000000 14 C 2.891619 3.976864 2.799077 0.000000 15 H 2.787997 3.862122 2.279735 1.101699 0.000000 16 H 3.978675 5.053808 3.872945 1.099612 1.856350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491768 -0.677535 -0.256747 2 1 0 1.366787 -1.231705 -1.196565 3 1 0 1.952865 -1.230648 0.576838 4 6 0 1.495934 0.700014 -0.233646 5 1 0 1.933319 1.220106 0.632911 6 1 0 1.368101 1.292741 -1.148626 7 6 0 -1.267037 -0.713050 -0.260098 8 1 0 -1.950227 -1.238688 -0.949650 9 6 0 -1.283929 0.684551 -0.265342 10 1 0 -1.978353 1.186935 -0.961307 11 6 0 -0.394951 1.446403 0.461626 12 1 0 -0.344552 2.526034 0.259730 13 1 0 -0.086373 1.154832 1.476387 14 6 0 -0.358430 -1.444953 0.475417 15 1 0 -0.070028 -1.124808 1.489356 16 1 0 -0.291680 -2.527383 0.293661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487698 3.7811167 2.3684457 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 141.6006243651 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.001036 0.001183 0.025231 Ang= -2.90 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) = 0.114407682645 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.000024734 0.003021786 -0.000507909 2 1 -0.000007648 0.000576821 0.000328199 3 1 -0.001580193 0.000091492 0.003554458 4 6 -0.001057306 -0.002954635 -0.002580587 5 1 -0.000775126 0.001626983 0.004043980 6 1 -0.001160455 -0.000221352 0.001089184 7 6 -0.000111520 -0.001460563 -0.002707468 8 1 -0.000847100 0.001072529 0.003899150 9 6 0.001226862 0.000800076 -0.002237093 10 1 -0.001325329 0.000229215 0.003805743 11 6 0.006513468 -0.002936462 -0.008269734 12 1 -0.002078936 0.001477094 0.001294674 13 1 -0.002541223 -0.001408139 0.002405022 14 6 0.007118865 -0.003738912 -0.009311312 15 1 -0.000759301 0.002306980 0.003666688 16 1 -0.002639793 0.001517088 0.001527004 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311312 RMS 0.003020055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642358 RMS 0.001111630 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05123 0.00083 0.00561 0.00664 0.00990 Eigenvalues --- 0.01155 0.01434 0.01673 0.01794 0.01806 Eigenvalues --- 0.02095 0.02451 0.02682 0.02967 0.03257 Eigenvalues --- 0.03704 0.04336 0.04607 0.05052 0.05722 Eigenvalues --- 0.05843 0.06286 0.06635 0.08216 0.08666 Eigenvalues --- 0.12129 0.12584 0.14162 0.34391 0.36529 Eigenvalues --- 0.37703 0.38799 0.39185 0.40951 0.41058 Eigenvalues --- 0.41251 0.41521 0.42127 0.44055 0.74485 Eigenvalues --- 0.75567 0.80275 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 0.52889 0.48572 0.22732 -0.21109 0.18876 D40 D44 D35 R9 D31 1 0.17016 0.16661 -0.16541 0.16165 -0.16071 RFO step: Lambda0=2.360977709D-04 Lambda=-4.38169235D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05337998 RMS(Int)= 0.00205564 Iteration 2 RMS(Cart)= 0.00219174 RMS(Int)= 0.00078705 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00078705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 -0.00019 0.00000 0.00218 0.00218 2.07742 R2 2.08163 -0.00105 0.00000 -0.00013 0.00072 2.08234 R3 2.60357 -0.00364 0.00000 0.00937 0.00995 2.61352 R4 4.03014 0.00126 0.00000 -0.06928 -0.06877 3.96137 R5 4.39063 0.00227 0.00000 0.10579 0.10531 4.49595 R6 2.08104 -0.00098 0.00000 -0.00050 0.00011 2.08114 R7 2.07427 -0.00017 0.00000 0.00170 0.00170 2.07598 R8 4.06003 0.00143 0.00000 -0.04593 -0.04618 4.01385 R9 4.43236 0.00180 0.00000 0.05826 0.05764 4.49000 R10 4.13797 0.00023 0.00000 0.13377 0.13431 4.27227 R11 2.08601 -0.00049 0.00000 -0.00376 -0.00376 2.08225 R12 2.64129 0.00010 0.00000 -0.00640 -0.00699 2.63431 R13 2.60634 -0.00071 0.00000 0.00508 0.00478 2.61111 R14 2.08640 -0.00047 0.00000 -0.00355 -0.00355 2.08285 R15 2.60425 -0.00078 0.00000 0.00554 0.00524 2.60949 R16 2.07776 0.00036 0.00000 -0.00116 -0.00116 2.07660 R17 2.07867 0.00020 0.00000 0.00287 0.00295 2.08162 R18 2.08191 -0.00066 0.00000 0.00028 0.00028 2.08219 R19 2.07797 0.00013 0.00000 -0.00227 -0.00227 2.07569 A1 2.02848 -0.00065 0.00000 -0.01648 -0.01855 2.00993 A2 2.11677 0.00001 0.00000 -0.01267 -0.01271 2.10406 A3 1.58428 0.00026 0.00000 0.01721 0.01738 1.60166 A4 2.08070 0.00033 0.00000 0.00395 0.00341 2.08411 A5 1.93548 -0.00031 0.00000 -0.03233 -0.03357 1.90191 A6 2.07900 0.00017 0.00000 0.00402 0.00348 2.08248 A7 2.12420 -0.00011 0.00000 -0.01590 -0.01615 2.10805 A8 1.92849 0.00040 0.00000 0.00440 0.00284 1.93134 A9 2.03439 -0.00042 0.00000 -0.01159 -0.01371 2.02067 A10 1.55046 0.00017 0.00000 0.01654 0.01754 1.56800 A11 1.49341 -0.00049 0.00000 -0.08131 -0.08157 1.41185 A12 2.05592 0.00018 0.00000 0.01871 0.01890 2.07482 A13 2.08078 0.00006 0.00000 0.00918 0.00942 2.09020 A14 2.14193 -0.00032 0.00000 -0.03173 -0.03312 2.10881 A15 2.05438 0.00024 0.00000 0.01778 0.01798 2.07236 A16 2.14481 -0.00043 0.00000 -0.03109 -0.03232 2.11249 A17 2.07910 0.00010 0.00000 0.01013 0.01051 2.08961 A18 1.77723 -0.00038 0.00000 -0.02342 -0.02270 1.75453 A19 1.81456 -0.00153 0.00000 -0.04210 -0.04163 1.77293 A20 1.53034 -0.00132 0.00000 0.00121 0.00004 1.53038 A21 2.24659 -0.00064 0.00000 -0.01465 -0.01701 2.22958 A22 1.63348 -0.00175 0.00000 -0.07634 -0.07552 1.55796 A23 2.06637 0.00094 0.00000 0.02621 0.02472 2.09109 A24 2.11889 0.00060 0.00000 -0.00485 -0.00474 2.11416 A25 2.00074 -0.00009 0.00000 0.00766 0.00704 2.00777 A26 1.76960 -0.00007 0.00000 0.00415 0.00513 1.77473 A27 1.55508 -0.00168 0.00000 -0.02197 -0.02252 1.53257 A28 1.81812 -0.00191 0.00000 -0.06398 -0.06425 1.75387 A29 2.25194 -0.00044 0.00000 0.00317 0.00083 2.25277 A30 1.23726 -0.00092 0.00000 0.01520 0.01565 1.25290 A31 1.60843 -0.00218 0.00000 -0.09099 -0.08930 1.51913 A32 2.10488 0.00069 0.00000 -0.00058 -0.00080 2.10408 A33 2.06487 0.00114 0.00000 0.03468 0.03366 2.09853 A34 2.00676 -0.00012 0.00000 0.00340 0.00140 2.00816 D1 -2.80323 0.00108 0.00000 0.07700 0.07673 -2.72650 D2 0.00750 -0.00029 0.00000 -0.00764 -0.00757 -0.00007 D3 1.78516 0.00016 0.00000 0.00855 0.00851 1.79367 D4 -0.03206 -0.00001 0.00000 -0.00482 -0.00498 -0.03704 D5 2.77867 -0.00138 0.00000 -0.08946 -0.08928 2.68939 D6 -1.72685 -0.00093 0.00000 -0.07327 -0.07320 -1.80004 D7 1.65767 0.00097 0.00000 0.08517 0.08500 1.74267 D8 -1.81478 -0.00040 0.00000 0.00053 0.00069 -1.81409 D9 -0.03711 0.00005 0.00000 0.01672 0.01678 -0.02034 D10 -1.29573 0.00050 0.00000 0.05479 0.05549 -1.24024 D11 2.87427 0.00018 0.00000 0.05992 0.06084 2.93511 D12 0.85718 0.00095 0.00000 0.06899 0.06929 0.92647 D13 0.87066 0.00054 0.00000 0.03999 0.04037 0.91102 D14 -1.24252 0.00022 0.00000 0.04511 0.04571 -1.19681 D15 3.02357 0.00100 0.00000 0.05418 0.05416 3.07773 D16 -1.58398 -0.00046 0.00000 -0.00608 -0.00616 -1.59014 D17 1.87174 0.00079 0.00000 0.07528 0.07472 1.94645 D18 -0.80523 -0.00064 0.00000 -0.06799 -0.06836 -0.87360 D19 -2.96168 -0.00088 0.00000 -0.06935 -0.07016 -3.03184 D20 1.31749 -0.00034 0.00000 -0.07460 -0.07486 1.24263 D21 1.35226 -0.00059 0.00000 -0.07715 -0.07760 1.27465 D22 -0.80419 -0.00083 0.00000 -0.07851 -0.07940 -0.88359 D23 -2.80821 -0.00030 0.00000 -0.08376 -0.08410 -2.89231 D24 2.29372 -0.00114 0.00000 -0.09860 -0.09837 2.19535 D25 -0.00271 -0.00009 0.00000 -0.00898 -0.00917 -0.01187 D26 -3.03711 0.00085 0.00000 0.02506 0.02554 -3.01157 D27 3.03551 -0.00112 0.00000 -0.05170 -0.05266 2.98284 D28 0.00111 -0.00018 0.00000 -0.01767 -0.01796 -0.01685 D29 2.05388 -0.00147 0.00000 -0.08897 -0.08928 1.96460 D30 2.16482 -0.00233 0.00000 -0.13561 -0.13515 2.02967 D31 -2.55781 -0.00333 0.00000 -0.11274 -0.11314 -2.67095 D32 0.08010 0.00040 0.00000 -0.02919 -0.02867 0.05142 D33 -0.98293 -0.00043 0.00000 -0.04616 -0.04591 -1.02884 D34 -0.87199 -0.00129 0.00000 -0.09279 -0.09178 -0.96377 D35 0.68857 -0.00229 0.00000 -0.06993 -0.06977 0.61880 D36 -2.95671 0.00144 0.00000 0.01363 0.01470 -2.94201 D37 0.96486 0.00039 0.00000 0.05402 0.05310 1.01796 D38 0.81700 0.00122 0.00000 0.11209 0.11102 0.92802 D39 2.94012 -0.00131 0.00000 -0.00144 -0.00251 2.93761 D40 -0.68545 0.00205 0.00000 0.06856 0.06835 -0.61711 D41 -2.06808 0.00134 0.00000 0.08811 0.08774 -1.98034 D42 -2.21595 0.00216 0.00000 0.14619 0.14566 -2.07028 D43 -0.09283 -0.00036 0.00000 0.03266 0.03213 -0.06070 D44 2.56479 0.00300 0.00000 0.10265 0.10299 2.66777 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.179739 0.001800 NO RMS Displacement 0.053746 0.001200 NO Predicted change in Energy=-2.700144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.570370 -2.817370 1.796507 2 1 0 7.824600 -3.591551 2.534425 3 1 0 6.541886 -2.864230 1.403735 4 6 0 8.250020 -1.613011 1.778520 5 1 0 7.765411 -0.726855 1.339514 6 1 0 9.053504 -1.410046 2.499668 7 6 0 9.621345 -3.981828 0.412931 8 1 0 10.149346 -4.901792 0.711295 9 6 0 10.318690 -2.774771 0.414325 10 1 0 11.376155 -2.774035 0.725132 11 6 0 9.667919 -1.576312 0.197462 12 1 0 10.189522 -0.628638 0.390851 13 1 0 8.819646 -1.507268 -0.501875 14 6 0 8.254322 -4.009557 0.213713 15 1 0 7.774087 -3.296295 -0.475271 16 1 0 7.687023 -4.931820 0.398396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099324 0.000000 3 H 1.101927 1.858174 0.000000 4 C 1.383014 2.160322 2.150287 0.000000 5 H 2.148752 3.104481 2.463638 1.101293 0.000000 6 H 2.162102 2.504072 3.102248 1.098561 1.863301 7 C 2.734364 2.807374 3.422542 3.058866 3.859780 8 H 3.489071 3.231869 4.200583 3.944931 4.848495 9 C 3.076606 3.373787 3.905276 2.736806 3.401348 10 H 3.953950 4.068835 4.882499 3.497188 4.195937 11 C 2.914942 3.594497 3.589695 2.124036 2.376005 12 H 3.691392 4.355068 4.396483 2.579978 2.604981 13 H 2.925683 3.814901 3.265102 2.352841 2.260791 14 C 2.096268 2.396892 2.379152 2.862179 3.504654 15 H 2.330632 3.024565 2.288157 2.852986 3.145718 16 H 2.537563 2.525445 2.568458 3.638159 4.309708 6 7 8 9 10 6 H 0.000000 7 C 3.360205 0.000000 8 H 4.073258 1.101880 0.000000 9 C 2.794963 1.394015 2.154318 0.000000 10 H 3.225546 2.153042 2.456135 1.102195 0.000000 11 C 2.388577 2.415596 3.399207 1.380882 2.151986 12 H 2.519572 3.401058 4.285340 2.150145 2.474383 13 H 3.012209 2.757361 3.842222 2.166360 3.105798 14 C 3.552708 1.381741 2.152855 2.413826 3.396160 15 H 3.747680 2.161301 3.102807 2.745610 3.832573 16 H 4.322674 2.155064 2.482305 3.402762 4.286314 11 12 13 14 15 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.101547 1.856209 0.000000 14 C 2.814108 3.899615 2.663289 0.000000 15 H 2.645281 3.701472 2.072323 1.101847 0.000000 16 H 3.901764 4.977945 3.717645 1.098410 1.856291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533388 -0.538984 -0.259353 2 1 0 1.449508 -1.103792 -1.198751 3 1 0 2.138978 -1.021277 0.524801 4 6 0 1.378855 0.835331 -0.249119 5 1 0 1.834547 1.423179 0.563054 6 1 0 1.170228 1.384565 -1.177371 7 6 0 -1.185146 -0.832664 -0.267926 8 1 0 -1.757749 -1.440681 -0.986661 9 6 0 -1.343084 0.552308 -0.281584 10 1 0 -2.028448 1.000272 -1.019445 11 6 0 -0.539707 1.368152 0.490309 12 1 0 -0.545723 2.454603 0.325552 13 1 0 -0.194819 1.049667 1.486816 14 6 0 -0.205415 -1.425991 0.504924 15 1 0 0.063346 -1.006512 1.487712 16 1 0 0.036781 -2.488937 0.370785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4375088 3.8259149 2.4396669 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 142.2292996069 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998695 0.002661 -0.002910 -0.050911 Ang= 5.85 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) = 0.112059281014 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.000620271 -0.002442369 -0.001698997 2 1 0.000244800 0.000530578 0.000656831 3 1 0.000223504 -0.000204785 0.000746075 4 6 0.002390261 0.002184904 -0.002520783 5 1 -0.000125521 0.000528738 0.002019478 6 1 -0.000629570 -0.000192972 0.000980753 7 6 0.002359984 -0.002228761 -0.000021921 8 1 -0.000193216 0.000545512 0.001276856 9 6 0.002775874 -0.001138485 -0.001034287 10 1 -0.000577882 -0.000032841 0.001143027 11 6 -0.002451381 0.002890670 0.000823993 12 1 -0.000212287 0.000214895 -0.000528890 13 1 0.000798660 0.000271381 -0.000313318 14 6 -0.005121699 0.001019760 0.000652585 15 1 -0.000351288 -0.001155059 -0.001196758 16 1 0.000249489 -0.000791165 -0.000984644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121699 RMS 0.001485723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003478697 RMS 0.000864422 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05170 0.00085 0.00449 0.00604 0.01016 Eigenvalues --- 0.01153 0.01465 0.01690 0.01723 0.01805 Eigenvalues --- 0.02129 0.02439 0.02654 0.03026 0.03483 Eigenvalues --- 0.03745 0.04325 0.04588 0.04992 0.05673 Eigenvalues --- 0.05859 0.06263 0.06537 0.08191 0.08613 Eigenvalues --- 0.12077 0.12470 0.14094 0.34026 0.36025 Eigenvalues --- 0.37654 0.38766 0.39183 0.40946 0.41034 Eigenvalues --- 0.41250 0.41493 0.42125 0.44029 0.74414 Eigenvalues --- 0.75407 0.80410 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 0.52773 0.48865 0.23207 -0.21624 0.19411 D7 D40 D35 D44 R9 1 -0.16657 0.16505 -0.16223 0.15798 0.15713 RFO step: Lambda0=4.109827187D-05 Lambda=-1.79616055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.05849981 RMS(Int)= 0.00224554 Iteration 2 RMS(Cart)= 0.00217535 RMS(Int)= 0.00087581 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00087580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07742 0.00012 0.00000 0.00158 0.00158 2.07900 R2 2.08234 0.00047 0.00000 -0.00371 -0.00373 2.07861 R3 2.61352 0.00257 0.00000 0.00315 0.00322 2.61674 R4 3.96137 0.00005 0.00000 0.05534 0.05597 4.01734 R5 4.49595 -0.00081 0.00000 0.00347 0.00322 4.49916 R6 2.08114 -0.00015 0.00000 0.00251 0.00310 2.08424 R7 2.07598 0.00015 0.00000 0.00231 0.00231 2.07829 R8 4.01385 -0.00098 0.00000 -0.03822 -0.03889 3.97496 R9 4.49000 -0.00031 0.00000 0.05799 0.05766 4.54766 R10 4.27227 0.00078 0.00000 0.17645 0.17674 4.44901 R11 2.08225 -0.00020 0.00000 0.00031 0.00031 2.08256 R12 2.63431 0.00250 0.00000 0.00709 0.00702 2.64133 R13 2.61111 0.00345 0.00000 0.00121 0.00182 2.61293 R14 2.08285 -0.00023 0.00000 -0.00042 -0.00042 2.08243 R15 2.60949 0.00348 0.00000 0.00039 -0.00029 2.60919 R16 2.07660 -0.00001 0.00000 0.00027 0.00027 2.07687 R17 2.08162 -0.00047 0.00000 -0.00066 -0.00044 2.08119 R18 2.08219 0.00015 0.00000 -0.00162 -0.00162 2.08057 R19 2.07569 0.00037 0.00000 0.00416 0.00416 2.07986 A1 2.00993 0.00011 0.00000 0.00129 0.00054 2.01048 A2 2.10406 -0.00091 0.00000 -0.02134 -0.02087 2.08319 A3 1.60166 -0.00028 0.00000 -0.02303 -0.02278 1.57888 A4 2.08411 0.00039 0.00000 0.01811 0.01841 2.10252 A5 1.90191 0.00176 0.00000 0.04867 0.04847 1.95037 A6 2.08248 0.00062 0.00000 0.01974 0.02068 2.10316 A7 2.10805 -0.00070 0.00000 -0.01974 -0.01993 2.08812 A8 1.93134 0.00000 0.00000 -0.03716 -0.03856 1.89278 A9 2.02067 -0.00022 0.00000 -0.02174 -0.02381 1.99686 A10 1.56800 0.00039 0.00000 0.04246 0.04339 1.61139 A11 1.41185 -0.00038 0.00000 -0.06390 -0.06376 1.34809 A12 2.07482 -0.00052 0.00000 -0.01355 -0.01380 2.06102 A13 2.09020 -0.00002 0.00000 -0.00498 -0.00511 2.08509 A14 2.10881 0.00047 0.00000 0.01313 0.01278 2.12159 A15 2.07236 -0.00047 0.00000 -0.00748 -0.00706 2.06531 A16 2.11249 0.00077 0.00000 0.00586 0.00403 2.11652 A17 2.08961 -0.00039 0.00000 -0.00453 -0.00425 2.08536 A18 1.75453 -0.00104 0.00000 -0.03623 -0.03628 1.71825 A19 1.77293 0.00036 0.00000 -0.00878 -0.00947 1.76347 A20 1.53038 0.00051 0.00000 0.03470 0.03497 1.56535 A21 2.22958 -0.00100 0.00000 -0.03496 -0.03724 2.19234 A22 1.55796 0.00008 0.00000 -0.03160 -0.03123 1.52673 A23 2.09109 0.00041 0.00000 0.00395 0.00370 2.09478 A24 2.11416 0.00021 0.00000 0.00468 0.00474 2.11889 A25 2.00777 -0.00054 0.00000 -0.00347 -0.00323 2.00454 A26 1.77473 -0.00202 0.00000 -0.09602 -0.09514 1.67959 A27 1.53257 0.00121 0.00000 0.06655 0.06696 1.59953 A28 1.75387 0.00131 0.00000 0.04712 0.04513 1.79900 A29 2.25277 -0.00178 0.00000 -0.09489 -0.09455 2.15822 A30 1.25290 0.00093 0.00000 0.06172 0.06294 1.31585 A31 1.51913 0.00101 0.00000 0.04663 0.04540 1.56453 A32 2.10408 0.00050 0.00000 0.02623 0.02858 2.13266 A33 2.09853 0.00000 0.00000 -0.02172 -0.02216 2.07638 A34 2.00816 -0.00064 0.00000 -0.00738 -0.00927 1.99889 D1 -2.72650 0.00097 0.00000 0.05246 0.05228 -2.67422 D2 -0.00007 0.00011 0.00000 -0.01219 -0.01233 -0.01241 D3 1.79367 0.00024 0.00000 0.00580 0.00609 1.79976 D4 -0.03704 -0.00004 0.00000 0.04803 0.04763 0.01060 D5 2.68939 -0.00089 0.00000 -0.01661 -0.01698 2.67241 D6 -1.80004 -0.00076 0.00000 0.00138 0.00144 -1.79861 D7 1.74267 0.00056 0.00000 0.05851 0.05891 1.80159 D8 -1.81409 -0.00029 0.00000 -0.00614 -0.00570 -1.81979 D9 -0.02034 -0.00016 0.00000 0.01185 0.01272 -0.00762 D10 -1.24024 0.00052 0.00000 0.03294 0.03350 -1.20674 D11 2.93511 -0.00010 0.00000 -0.00087 0.00094 2.93605 D12 0.92647 0.00028 0.00000 -0.00786 -0.00908 0.91739 D13 0.91102 -0.00013 0.00000 0.01253 0.01290 0.92393 D14 -1.19681 -0.00075 0.00000 -0.02128 -0.01966 -1.21647 D15 3.07773 -0.00038 0.00000 -0.02828 -0.02967 3.04806 D16 -1.59014 -0.00041 0.00000 0.02026 0.01958 -1.57056 D17 1.94645 0.00053 0.00000 0.08192 0.08082 2.02727 D18 -0.87360 0.00039 0.00000 -0.04123 -0.04058 -0.91417 D19 -3.03184 0.00021 0.00000 -0.02895 -0.02874 -3.06057 D20 1.24263 0.00064 0.00000 -0.03214 -0.03214 1.21049 D21 1.27465 -0.00020 0.00000 -0.05284 -0.05314 1.22152 D22 -0.88359 -0.00038 0.00000 -0.04055 -0.04130 -0.92488 D23 -2.89231 0.00005 0.00000 -0.04375 -0.04470 -2.93701 D24 2.19535 0.00002 0.00000 -0.05021 -0.04907 2.14628 D25 -0.01187 0.00038 0.00000 0.03057 0.03077 0.01890 D26 -3.01157 0.00110 0.00000 0.08075 0.08110 -2.93047 D27 2.98284 -0.00013 0.00000 -0.01202 -0.01159 2.97125 D28 -0.01685 0.00059 0.00000 0.03817 0.03874 0.02189 D29 1.96460 -0.00019 0.00000 -0.07740 -0.07702 1.88758 D30 2.02967 -0.00052 0.00000 -0.10230 -0.10018 1.92949 D31 -2.67095 0.00014 0.00000 -0.05006 -0.05077 -2.72172 D32 0.05142 -0.00041 0.00000 -0.05975 -0.06098 -0.00956 D33 -1.02884 0.00036 0.00000 -0.03374 -0.03339 -1.06223 D34 -0.96377 0.00003 0.00000 -0.05865 -0.05655 -1.02032 D35 0.61880 0.00069 0.00000 -0.00640 -0.00714 0.61166 D36 -2.94201 0.00014 0.00000 -0.01610 -0.01735 -2.95936 D37 1.01796 -0.00016 0.00000 0.04881 0.04946 1.06743 D38 0.92802 0.00016 0.00000 0.09642 0.09501 1.02303 D39 2.93761 -0.00026 0.00000 0.01516 0.01519 2.95280 D40 -0.61711 -0.00017 0.00000 0.02884 0.02940 -0.58770 D41 -1.98034 0.00056 0.00000 0.09971 0.10057 -1.87977 D42 -2.07028 0.00088 0.00000 0.14732 0.14612 -1.92417 D43 -0.06070 0.00047 0.00000 0.06606 0.06630 0.00560 D44 2.66777 0.00056 0.00000 0.07974 0.08052 2.74829 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.225429 0.001800 NO RMS Displacement 0.058923 0.001200 NO Predicted change in Energy=-1.064823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.618403 -2.805322 1.776798 2 1 0 7.903372 -3.591097 2.492133 3 1 0 6.583695 -2.860988 1.407781 4 6 0 8.294948 -1.597203 1.790280 5 1 0 7.801085 -0.675089 1.440616 6 1 0 9.099610 -1.432562 2.521675 7 6 0 9.587662 -3.977736 0.428821 8 1 0 10.097344 -4.868414 0.830587 9 6 0 10.284320 -2.765997 0.426219 10 1 0 11.317875 -2.756119 0.808333 11 6 0 9.641439 -1.570278 0.174493 12 1 0 10.162007 -0.618436 0.350204 13 1 0 8.792294 -1.511296 -0.524343 14 6 0 8.233522 -4.034533 0.155053 15 1 0 7.754239 -3.364903 -0.575743 16 1 0 7.692031 -4.975406 0.336421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100160 0.000000 3 H 1.099951 1.857532 0.000000 4 C 1.384719 2.149777 2.161445 0.000000 5 H 2.164321 3.101492 2.502253 1.102933 0.000000 6 H 2.152507 2.468021 3.100160 1.099785 1.851655 7 C 2.658869 2.691390 3.351017 3.031768 3.888839 8 H 3.361073 3.034104 4.087621 3.856224 4.819639 9 C 2.988766 3.258481 3.829767 2.680362 3.401081 10 H 3.824453 3.897589 4.773133 3.383104 4.135007 11 C 2.861013 3.532144 3.540725 2.103457 2.406519 12 H 3.645211 4.304185 4.353370 2.552981 2.601184 13 H 2.889251 3.770262 3.229966 2.369010 2.354315 14 C 2.125885 2.401577 2.380854 2.935696 3.622918 15 H 2.421990 3.079816 2.357642 3.002531 3.361994 16 H 2.605642 2.570617 2.616675 3.726858 4.441156 6 7 8 9 10 6 H 0.000000 7 C 3.331088 0.000000 8 H 3.957313 1.102043 0.000000 9 C 2.751822 1.397730 2.149100 0.000000 10 H 3.099685 2.151747 2.439669 1.101974 0.000000 11 C 2.412842 2.421452 3.393525 1.380726 2.149048 12 H 2.550839 3.408952 4.277530 2.152384 2.472975 13 H 3.062494 2.761243 3.848277 2.168867 3.115152 14 C 3.622328 1.382704 2.150706 2.426620 3.402111 15 H 3.890754 2.178567 3.119046 2.786382 3.871149 16 H 4.394128 2.144132 2.457881 3.407274 4.277229 11 12 13 14 15 11 C 0.000000 12 H 1.099031 0.000000 13 H 1.101317 1.854223 0.000000 14 C 2.838162 3.927704 2.672177 0.000000 15 H 2.710177 3.767998 2.125103 1.100990 0.000000 16 H 3.926998 5.008409 3.735178 1.100613 1.851926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134385 -1.095721 -0.253464 2 1 0 0.802414 -1.543794 -1.201820 3 1 0 1.467386 -1.812338 0.511691 4 6 0 1.601706 0.207732 -0.245354 5 1 0 2.320733 0.539887 0.522197 6 1 0 1.646814 0.775231 -1.186331 7 6 0 -1.391855 -0.268149 -0.306560 8 1 0 -2.071986 -0.576093 -1.117171 9 6 0 -0.940860 1.054751 -0.292835 10 1 0 -1.297924 1.737237 -1.080912 11 6 0 0.093306 1.450825 0.531806 12 1 0 0.550410 2.441979 0.403206 13 1 0 0.240665 0.998512 1.525082 14 6 0 -0.840919 -1.229151 0.520976 15 1 0 -0.491624 -0.996388 1.538814 16 1 0 -1.101465 -2.285961 0.357828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3370793 3.9171836 2.4855926 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 142.3399426402 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976011 -0.006939 0.007466 0.217482 Ang= -25.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112233770193 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.002918845 -0.001130131 0.000171048 2 1 -0.000390385 -0.000220282 -0.000047989 3 1 0.000077192 0.000755603 -0.000077281 4 6 -0.000565347 0.001075301 -0.001828445 5 1 0.000499600 -0.002300638 -0.000788606 6 1 0.000794716 -0.000326532 -0.000313216 7 6 0.001921032 0.001848130 -0.001526191 8 1 0.000109759 -0.000359167 -0.000675883 9 6 0.001262275 -0.003848970 0.000369496 10 1 0.000212755 -0.000195570 -0.000547315 11 6 -0.003299643 0.002842716 0.002023158 12 1 0.000307535 0.000041156 -0.000662975 13 1 0.000627472 -0.000045897 -0.000256870 14 6 0.001388672 -0.000413434 0.001593935 15 1 0.000867430 0.000883146 0.002073914 16 1 -0.000894217 0.001394567 0.000493218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848970 RMS 0.001345620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998520 RMS 0.000890971 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05098 0.00031 0.00547 0.00639 0.01018 Eigenvalues --- 0.01186 0.01532 0.01686 0.01744 0.01816 Eigenvalues --- 0.02302 0.02443 0.02730 0.03202 0.03508 Eigenvalues --- 0.03979 0.04364 0.04612 0.04973 0.05664 Eigenvalues --- 0.05948 0.06299 0.06448 0.08138 0.08821 Eigenvalues --- 0.12003 0.12336 0.14041 0.33713 0.36161 Eigenvalues --- 0.37573 0.38790 0.39200 0.40943 0.41021 Eigenvalues --- 0.41267 0.41481 0.42153 0.44021 0.74241 Eigenvalues --- 0.75379 0.80404 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 0.51984 0.49323 0.23529 -0.22483 0.19572 D7 D35 D40 D31 A11 1 -0.17442 -0.16593 0.16154 -0.15243 0.15130 RFO step: Lambda0=6.699282355D-05 Lambda=-1.24976083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03230956 RMS(Int)= 0.00060070 Iteration 2 RMS(Cart)= 0.00062920 RMS(Int)= 0.00034213 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07900 0.00003 0.00000 -0.00024 -0.00024 2.07876 R2 2.07861 -0.00135 0.00000 -0.00035 -0.00025 2.07835 R3 2.61674 -0.00001 0.00000 -0.00298 -0.00280 2.61394 R4 4.01734 -0.00157 0.00000 -0.01705 -0.01688 4.00046 R5 4.49916 0.00105 0.00000 0.03771 0.03756 4.53673 R6 2.08424 -0.00144 0.00000 -0.00484 -0.00472 2.07952 R7 2.07829 0.00032 0.00000 -0.00054 -0.00054 2.07776 R8 3.97496 0.00020 0.00000 0.04334 0.04321 4.01816 R9 4.54766 -0.00073 0.00000 -0.03632 -0.03628 4.51138 R10 4.44901 -0.00067 0.00000 -0.04141 -0.04136 4.40765 R11 2.08256 0.00009 0.00000 -0.00058 -0.00058 2.08198 R12 2.64133 -0.00249 0.00000 0.00172 0.00154 2.64287 R13 2.61293 0.00051 0.00000 -0.00011 -0.00016 2.61277 R14 2.08243 0.00001 0.00000 -0.00037 -0.00037 2.08206 R15 2.60919 0.00265 0.00000 0.00213 0.00200 2.61119 R16 2.07687 0.00008 0.00000 0.00052 0.00052 2.07739 R17 2.08119 -0.00004 0.00000 -0.00058 -0.00050 2.08069 R18 2.08057 -0.00122 0.00000 -0.00075 -0.00075 2.07982 R19 2.07986 -0.00067 0.00000 -0.00281 -0.00281 2.07705 A1 2.01048 -0.00001 0.00000 0.00071 0.00036 2.01083 A2 2.08319 0.00098 0.00000 0.00930 0.00933 2.09252 A3 1.57888 0.00041 0.00000 0.00351 0.00369 1.58257 A4 2.10252 -0.00086 0.00000 -0.00596 -0.00567 2.09684 A5 1.95037 -0.00217 0.00000 -0.03886 -0.03907 1.91130 A6 2.10316 -0.00094 0.00000 -0.00931 -0.00915 2.09401 A7 2.08812 0.00037 0.00000 0.00399 0.00418 2.09230 A8 1.89278 0.00086 0.00000 0.03273 0.03234 1.92512 A9 1.99686 0.00046 0.00000 0.01751 0.01685 2.01371 A10 1.61139 -0.00048 0.00000 -0.02022 -0.02007 1.59132 A11 1.34809 0.00043 0.00000 0.03346 0.03352 1.38161 A12 2.06102 0.00060 0.00000 0.00516 0.00505 2.06607 A13 2.08509 0.00009 0.00000 0.00180 0.00179 2.08688 A14 2.12159 -0.00070 0.00000 -0.00666 -0.00656 2.11503 A15 2.06531 0.00035 0.00000 0.00025 0.00023 2.06554 A16 2.11652 -0.00134 0.00000 -0.00254 -0.00253 2.11399 A17 2.08536 0.00101 0.00000 0.00346 0.00341 2.08878 A18 1.71825 0.00109 0.00000 -0.00103 -0.00114 1.71711 A19 1.76347 0.00023 0.00000 0.02410 0.02412 1.78759 A20 1.56535 -0.00013 0.00000 -0.00465 -0.00476 1.56059 A21 2.19234 0.00080 0.00000 0.00267 0.00220 2.19454 A22 1.52673 0.00044 0.00000 0.01727 0.01759 1.54431 A23 2.09478 -0.00032 0.00000 -0.00236 -0.00261 2.09218 A24 2.11889 -0.00031 0.00000 -0.00102 -0.00090 2.11799 A25 2.00454 0.00016 0.00000 -0.00355 -0.00353 2.00102 A26 1.67959 0.00300 0.00000 0.05722 0.05740 1.73699 A27 1.59953 -0.00177 0.00000 -0.04964 -0.04965 1.54988 A28 1.79900 -0.00158 0.00000 -0.02294 -0.02377 1.77522 A29 2.15822 0.00252 0.00000 0.05110 0.05059 2.20881 A30 1.31585 -0.00130 0.00000 -0.05287 -0.05251 1.26334 A31 1.56453 -0.00135 0.00000 -0.01523 -0.01574 1.54879 A32 2.13266 -0.00088 0.00000 -0.01761 -0.01646 2.11620 A33 2.07638 0.00035 0.00000 0.02040 0.01992 2.09629 A34 1.99889 0.00056 0.00000 0.00103 0.00028 1.99917 D1 -2.67422 0.00001 0.00000 -0.01048 -0.01053 -2.68475 D2 -0.01241 -0.00013 0.00000 0.02309 0.02297 0.01056 D3 1.79976 0.00002 0.00000 0.02166 0.02168 1.82144 D4 0.01060 0.00028 0.00000 -0.00023 -0.00034 0.01026 D5 2.67241 0.00014 0.00000 0.03335 0.03316 2.70557 D6 -1.79861 0.00029 0.00000 0.03191 0.03187 -1.76674 D7 1.80159 0.00042 0.00000 0.00620 0.00621 1.80779 D8 -1.81979 0.00027 0.00000 0.03978 0.03970 -1.78009 D9 -0.00762 0.00043 0.00000 0.03834 0.03842 0.03080 D10 -1.20674 -0.00063 0.00000 -0.04307 -0.04286 -1.24960 D11 2.93605 0.00021 0.00000 -0.02386 -0.02318 2.91288 D12 0.91739 0.00034 0.00000 -0.00816 -0.00874 0.90865 D13 0.92393 0.00009 0.00000 -0.04118 -0.04066 0.88327 D14 -1.21647 0.00093 0.00000 -0.02197 -0.02097 -1.23744 D15 3.04806 0.00106 0.00000 -0.00627 -0.00654 3.04152 D16 -1.57056 -0.00070 0.00000 -0.00836 -0.00851 -1.57907 D17 2.02727 -0.00057 0.00000 -0.03724 -0.03767 1.98960 D18 -0.91417 -0.00052 0.00000 -0.02147 -0.02179 -0.93596 D19 -3.06057 -0.00061 0.00000 -0.02594 -0.02614 -3.08671 D20 1.21049 -0.00077 0.00000 -0.02339 -0.02360 1.18689 D21 1.22152 -0.00009 0.00000 -0.01715 -0.01757 1.20395 D22 -0.92488 -0.00018 0.00000 -0.02162 -0.02192 -0.94680 D23 -2.93701 -0.00034 0.00000 -0.01907 -0.01938 -2.95638 D24 2.14628 0.00009 0.00000 -0.00750 -0.00715 2.13913 D25 0.01890 -0.00060 0.00000 -0.02018 -0.02005 -0.00116 D26 -2.93047 -0.00083 0.00000 -0.02753 -0.02717 -2.95764 D27 2.97125 -0.00067 0.00000 -0.01814 -0.01812 2.95313 D28 0.02189 -0.00091 0.00000 -0.02549 -0.02524 -0.00336 D29 1.88758 -0.00001 0.00000 0.01639 0.01673 1.90430 D30 1.92949 0.00037 0.00000 0.04175 0.04264 1.97213 D31 -2.72172 -0.00034 0.00000 -0.00913 -0.00931 -2.73103 D32 -0.00956 -0.00011 0.00000 0.00179 0.00123 -0.00833 D33 -1.06223 0.00002 0.00000 0.01399 0.01444 -1.04778 D34 -1.02032 0.00040 0.00000 0.03935 0.04036 -0.97996 D35 0.61166 -0.00032 0.00000 -0.01153 -0.01159 0.60007 D36 -2.95936 -0.00009 0.00000 -0.00061 -0.00105 -2.96042 D37 1.06743 -0.00046 0.00000 -0.01665 -0.01682 1.05060 D38 1.02303 -0.00065 0.00000 -0.01532 -0.01558 1.00746 D39 2.95280 0.00042 0.00000 0.01090 0.01062 2.96341 D40 -0.58770 -0.00092 0.00000 -0.01027 -0.01028 -0.59798 D41 -1.87977 -0.00062 0.00000 -0.02372 -0.02368 -1.90346 D42 -1.92417 -0.00081 0.00000 -0.02240 -0.02243 -1.94660 D43 0.00560 0.00026 0.00000 0.00383 0.00376 0.00936 D44 2.74829 -0.00108 0.00000 -0.01734 -0.01714 2.73114 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.146975 0.001800 NO RMS Displacement 0.032179 0.001200 NO Predicted change in Energy=-6.202031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.575319 -2.811207 1.786504 2 1 0 7.825596 -3.601471 2.509634 3 1 0 6.547095 -2.840848 1.397307 4 6 0 8.281348 -1.621743 1.793357 5 1 0 7.810607 -0.700733 1.417725 6 1 0 9.097422 -1.473303 2.515086 7 6 0 9.612041 -3.974715 0.422857 8 1 0 10.133069 -4.871329 0.794933 9 6 0 10.304028 -2.759393 0.414292 10 1 0 11.342867 -2.746312 0.781114 11 6 0 9.650563 -1.567173 0.167469 12 1 0 10.172149 -0.613142 0.329495 13 1 0 8.801299 -1.513348 -0.531226 14 6 0 8.250320 -4.024815 0.188687 15 1 0 7.765799 -3.329564 -0.513573 16 1 0 7.694324 -4.956280 0.365666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100032 0.000000 3 H 1.099817 1.857520 0.000000 4 C 1.383239 2.154086 2.156550 0.000000 5 H 2.155333 3.099479 2.485352 1.100435 0.000000 6 H 2.153512 2.479247 3.102221 1.099501 1.859289 7 C 2.713212 2.772243 3.410147 3.030758 3.867026 8 H 3.430655 3.142796 4.164722 3.871115 4.814101 9 C 3.054751 3.352936 3.884263 2.699500 3.385574 10 H 3.899927 4.011268 4.836120 3.414994 4.131165 11 C 2.911277 3.599251 3.572991 2.126321 2.387320 12 H 3.701066 4.380574 4.386788 2.595245 2.601691 13 H 2.925635 3.815637 3.250066 2.384489 2.332430 14 C 2.116953 2.397166 2.400732 2.889755 3.571191 15 H 2.365445 3.035998 2.318521 2.916225 3.262311 16 H 2.575709 2.539554 2.618295 3.674512 4.385206 6 7 8 9 10 6 H 0.000000 7 C 3.301411 0.000000 8 H 3.946906 1.101738 0.000000 9 C 2.742856 1.398545 2.152763 0.000000 10 H 3.109539 2.152459 2.445301 1.101778 0.000000 11 C 2.413728 2.421357 3.397642 1.381784 2.151935 12 H 2.582968 3.409195 4.283727 2.151970 2.474865 13 H 3.060932 2.761504 3.848161 2.169061 3.114804 14 C 3.555267 1.382618 2.151480 2.422789 3.398439 15 H 3.793639 2.168348 3.113390 2.761999 3.848612 16 H 4.326640 2.155082 2.477693 3.411632 4.285839 11 12 13 14 15 11 C 0.000000 12 H 1.099308 0.000000 13 H 1.101054 1.852145 0.000000 14 C 2.828628 3.918261 2.670078 0.000000 15 H 2.668741 3.725618 2.090744 1.100592 0.000000 16 H 3.918188 5.000377 3.726069 1.099127 1.850506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518846 -0.563417 -0.240104 2 1 0 1.424163 -1.140055 -1.172089 3 1 0 2.112637 -1.045015 0.550512 4 6 0 1.379841 0.812617 -0.263687 5 1 0 1.872041 1.428231 0.504242 6 1 0 1.165192 1.325301 -1.212361 7 6 0 -1.183117 -0.804774 -0.291741 8 1 0 -1.708123 -1.377061 -1.073203 9 6 0 -1.310176 0.587985 -0.289226 10 1 0 -1.929567 1.058190 -1.069724 11 6 0 -0.514660 1.376276 0.520145 12 1 0 -0.510184 2.467563 0.387663 13 1 0 -0.192312 1.033196 1.515488 14 6 0 -0.255001 -1.440398 0.512134 15 1 0 0.001155 -1.048565 1.508203 16 1 0 -0.049401 -2.511525 0.376141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668864 3.8614490 2.4584986 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 142.1926545094 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978250 0.005558 -0.002969 -0.207335 Ang= 23.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111720931501 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 0.001345730 0.000686898 0.000537164 2 1 -0.000051883 0.000024185 -0.000152572 3 1 0.000058818 0.000018741 -0.000382581 4 6 -0.001630304 0.000364340 0.000208580 5 1 0.000221328 -0.000139124 -0.000032910 6 1 0.000203483 0.000153397 -0.000323822 7 6 -0.001182095 0.000296717 0.000539084 8 1 0.000166724 -0.000093615 -0.000397009 9 6 -0.001150635 -0.000239647 0.000093593 10 1 0.000142990 -0.000017602 -0.000394763 11 6 0.001136269 -0.000693337 -0.000496611 12 1 -0.000591272 -0.000139577 0.000594239 13 1 -0.000048073 -0.000059542 0.000721925 14 6 0.001084618 -0.000400797 -0.000622762 15 1 0.000035419 0.000132894 -0.000207322 16 1 0.000258883 0.000106069 0.000315768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630304 RMS 0.000551339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384639 RMS 0.000288931 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05202 -0.00047 0.00572 0.00632 0.01027 Eigenvalues --- 0.01408 0.01539 0.01701 0.01751 0.01825 Eigenvalues --- 0.02256 0.02556 0.02826 0.03452 0.03644 Eigenvalues --- 0.04057 0.04418 0.04678 0.05004 0.05675 Eigenvalues --- 0.05953 0.06307 0.06493 0.08179 0.08844 Eigenvalues --- 0.12012 0.12357 0.14096 0.33877 0.36125 Eigenvalues --- 0.37613 0.38815 0.39205 0.40951 0.41027 Eigenvalues --- 0.41267 0.41489 0.42163 0.44039 0.74390 Eigenvalues --- 0.75410 0.80619 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 0.51740 0.49385 0.24361 -0.21992 0.20158 D7 D35 D40 A11 D31 1 -0.16717 -0.16428 0.16053 0.15242 -0.15197 RFO step: Lambda0=4.324093616D-06 Lambda=-5.13896082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08526927 RMS(Int)= 0.00560132 Iteration 2 RMS(Cart)= 0.00543732 RMS(Int)= 0.00179887 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00179884 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07876 -0.00013 0.00000 -0.00046 -0.00046 2.07830 R2 2.07835 0.00012 0.00000 -0.00457 -0.00341 2.07494 R3 2.61394 -0.00091 0.00000 -0.00190 -0.00316 2.61078 R4 4.00046 0.00051 0.00000 0.03506 0.03253 4.03299 R5 4.53673 -0.00012 0.00000 0.04337 0.04399 4.58072 R6 2.07952 -0.00043 0.00000 0.00438 0.00376 2.08328 R7 2.07776 -0.00004 0.00000 0.00028 0.00028 2.07804 R8 4.01816 -0.00024 0.00000 -0.04889 -0.05082 3.96734 R9 4.51138 0.00026 0.00000 -0.04680 -0.04719 4.46419 R10 4.40765 -0.00026 0.00000 -0.01359 -0.01103 4.39662 R11 2.08198 0.00002 0.00000 0.00027 0.00027 2.08225 R12 2.64287 -0.00063 0.00000 -0.00509 -0.00364 2.63922 R13 2.61277 -0.00138 0.00000 0.00348 0.00292 2.61569 R14 2.08206 0.00000 0.00000 -0.00060 -0.00060 2.08145 R15 2.61119 -0.00055 0.00000 -0.00331 -0.00125 2.60994 R16 2.07739 -0.00031 0.00000 -0.00596 -0.00596 2.07143 R17 2.08069 -0.00043 0.00000 0.00340 0.00342 2.08411 R18 2.07982 0.00020 0.00000 -0.00011 -0.00011 2.07971 R19 2.07705 -0.00017 0.00000 -0.00054 -0.00054 2.07651 A1 2.01083 0.00002 0.00000 0.00978 0.00908 2.01991 A2 2.09252 0.00013 0.00000 0.00193 0.00186 2.09438 A3 1.58257 -0.00020 0.00000 -0.06764 -0.06310 1.51947 A4 2.09684 -0.00011 0.00000 -0.00952 -0.00787 2.08897 A5 1.91130 0.00042 0.00000 0.05254 0.04514 1.95644 A6 2.09401 0.00008 0.00000 0.01242 0.01198 2.10599 A7 2.09230 0.00012 0.00000 0.00504 0.00537 2.09768 A8 1.92512 -0.00065 0.00000 -0.05846 -0.06212 1.86300 A9 2.01371 -0.00006 0.00000 -0.01026 -0.00959 2.00413 A10 1.59132 -0.00001 0.00000 0.04583 0.04768 1.63900 A11 1.38161 -0.00028 0.00000 -0.05652 -0.06051 1.32109 A12 2.06607 -0.00004 0.00000 -0.00333 -0.00137 2.06470 A13 2.08688 0.00020 0.00000 0.00143 0.00349 2.09037 A14 2.11503 -0.00014 0.00000 0.00513 0.00085 2.11588 A15 2.06554 -0.00001 0.00000 0.00817 0.00890 2.07444 A16 2.11399 0.00010 0.00000 -0.01009 -0.01167 2.10233 A17 2.08878 -0.00008 0.00000 0.00344 0.00418 2.09296 A18 1.71711 0.00042 0.00000 0.05230 0.05343 1.77054 A19 1.78759 -0.00058 0.00000 -0.03934 -0.03998 1.74761 A20 1.56059 -0.00026 0.00000 -0.04420 -0.04666 1.51393 A21 2.19454 0.00027 0.00000 0.06370 0.06103 2.25557 A22 1.54431 -0.00045 0.00000 -0.09978 -0.09841 1.44591 A23 2.09218 0.00027 0.00000 0.02763 0.02861 2.12078 A24 2.11799 -0.00019 0.00000 -0.02738 -0.02634 2.09165 A25 2.00102 0.00006 0.00000 0.00906 0.00732 2.00833 A26 1.73699 -0.00003 0.00000 0.03707 0.03754 1.77452 A27 1.54988 -0.00003 0.00000 -0.03225 -0.03344 1.51644 A28 1.77522 0.00003 0.00000 -0.00041 -0.00054 1.77468 A29 2.20881 0.00002 0.00000 0.02027 0.01376 2.22257 A30 1.26334 -0.00004 0.00000 -0.08500 -0.08272 1.18061 A31 1.54879 0.00006 0.00000 0.06386 0.06480 1.61359 A32 2.11620 0.00009 0.00000 -0.00082 -0.00162 2.11458 A33 2.09629 -0.00024 0.00000 -0.00641 -0.00511 2.09118 A34 1.99917 0.00017 0.00000 0.00450 0.00423 2.00340 D1 -2.68475 -0.00006 0.00000 0.07510 0.07233 -2.61242 D2 0.01056 0.00026 0.00000 0.09078 0.09030 0.10086 D3 1.82144 -0.00013 0.00000 0.11155 0.11047 1.93191 D4 0.01026 0.00005 0.00000 0.08312 0.08244 0.09270 D5 2.70557 0.00038 0.00000 0.09881 0.10041 2.80598 D6 -1.76674 -0.00001 0.00000 0.11957 0.12058 -1.64616 D7 1.80779 -0.00016 0.00000 0.12385 0.12090 1.92869 D8 -1.78009 0.00017 0.00000 0.13954 0.13886 -1.64122 D9 0.03080 -0.00022 0.00000 0.16030 0.15903 0.18983 D10 -1.24960 0.00012 0.00000 -0.15095 -0.15266 -1.40225 D11 2.91288 0.00004 0.00000 -0.14709 -0.14707 2.76581 D12 0.90865 -0.00013 0.00000 -0.14462 -0.14432 0.76434 D13 0.88327 0.00028 0.00000 -0.16523 -0.16849 0.71478 D14 -1.23744 0.00020 0.00000 -0.16137 -0.16290 -1.40034 D15 3.04152 0.00003 0.00000 -0.15889 -0.16015 2.88137 D16 -1.57907 0.00045 0.00000 0.11964 0.12044 -1.45863 D17 1.98960 0.00010 0.00000 0.10118 0.10006 2.08966 D18 -0.93596 0.00037 0.00000 -0.11817 -0.11608 -1.05205 D19 -3.08671 0.00012 0.00000 -0.15403 -0.15228 3.04419 D20 1.18689 0.00017 0.00000 -0.14918 -0.14798 1.03891 D21 1.20395 0.00033 0.00000 -0.10717 -0.10658 1.09737 D22 -0.94680 0.00007 0.00000 -0.14303 -0.14278 -1.08958 D23 -2.95638 0.00013 0.00000 -0.13818 -0.13848 -3.09486 D24 2.13913 0.00000 0.00000 -0.16191 -0.16137 1.97776 D25 -0.00116 0.00015 0.00000 0.03671 0.03686 0.03571 D26 -2.95764 0.00005 0.00000 0.02694 0.02744 -2.93020 D27 2.95313 0.00032 0.00000 0.05650 0.05627 3.00940 D28 -0.00336 0.00023 0.00000 0.04672 0.04684 0.04349 D29 1.90430 0.00025 0.00000 0.08088 0.08165 1.98595 D30 1.97213 0.00019 0.00000 0.17153 0.17186 2.14399 D31 -2.73103 0.00021 0.00000 0.06539 0.06470 -2.66633 D32 -0.00833 0.00032 0.00000 0.05882 0.05876 0.05044 D33 -1.04778 0.00010 0.00000 0.06136 0.06248 -0.98531 D34 -0.97996 0.00005 0.00000 0.15201 0.15269 -0.82727 D35 0.60007 0.00007 0.00000 0.04587 0.04554 0.64560 D36 -2.96042 0.00017 0.00000 0.03929 0.03959 -2.92082 D37 1.05060 0.00012 0.00000 -0.00589 -0.00835 1.04225 D38 1.00746 -0.00003 0.00000 0.05813 0.05869 1.06615 D39 2.96341 -0.00020 0.00000 -0.00882 -0.00916 2.95425 D40 -0.59798 0.00021 0.00000 0.01936 0.02012 -0.57786 D41 -1.90346 0.00002 0.00000 -0.01626 -0.01835 -1.92180 D42 -1.94660 -0.00013 0.00000 0.04776 0.04870 -1.89790 D43 0.00936 -0.00031 0.00000 -0.01920 -0.01916 -0.00980 D44 2.73114 0.00011 0.00000 0.00899 0.01013 2.74128 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.303633 0.001800 NO RMS Displacement 0.085982 0.001200 NO Predicted change in Energy=-3.017894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.540969 -2.748838 1.725188 2 1 0 7.678307 -3.576344 2.436459 3 1 0 6.558942 -2.698172 1.236631 4 6 0 8.308532 -1.605743 1.838798 5 1 0 7.910327 -0.627436 1.523063 6 1 0 9.121396 -1.556708 2.577767 7 6 0 9.648040 -3.985327 0.422406 8 1 0 10.201905 -4.869765 0.776158 9 6 0 10.314186 -2.758394 0.384668 10 1 0 11.375874 -2.720769 0.675551 11 6 0 9.610727 -1.585545 0.192143 12 1 0 10.081808 -0.605550 0.330877 13 1 0 8.708184 -1.584652 -0.441675 14 6 0 8.281391 -4.066522 0.218488 15 1 0 7.775269 -3.418078 -0.512635 16 1 0 7.747988 -4.997535 0.455438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099788 0.000000 3 H 1.098013 1.861115 0.000000 4 C 1.381566 2.153520 2.148737 0.000000 5 H 2.162782 3.095833 2.489223 1.102425 0.000000 6 H 2.155415 2.486243 3.109302 1.099649 1.855434 7 C 2.768735 2.846669 3.444163 3.076178 3.937832 8 H 3.532644 3.286043 4.266032 3.920192 4.879196 9 C 3.080230 3.439004 3.851146 2.732352 3.408146 10 H 3.976056 4.183874 4.849552 3.464825 4.136464 11 C 2.826195 3.568540 3.412080 2.099427 2.362346 12 H 3.604670 4.363016 4.196432 2.533520 2.477320 13 H 2.722685 3.648443 2.945485 2.315324 2.326592 14 C 2.134166 2.350187 2.424011 2.946452 3.696880 15 H 2.347473 2.954928 2.248921 3.016316 3.456875 16 H 2.590707 2.439074 2.703916 3.705691 4.501548 6 7 8 9 10 6 H 0.000000 7 C 3.289548 0.000000 8 H 3.922963 1.101879 0.000000 9 C 2.770647 1.396617 2.150293 0.000000 10 H 3.171141 2.156061 2.450818 1.101458 0.000000 11 C 2.435463 2.411093 3.387723 1.381121 2.153639 12 H 2.622138 3.408727 4.289082 2.166016 2.503509 13 H 3.047713 2.719045 3.808712 2.154008 3.107334 14 C 3.545557 1.384162 2.155126 2.423029 3.405258 15 H 3.850628 2.168720 3.107562 2.772441 3.855175 16 H 4.269639 2.153103 2.478083 3.406484 4.288784 11 12 13 14 15 11 C 0.000000 12 H 1.096154 0.000000 13 H 1.102865 1.855348 0.000000 14 C 2.814797 3.902878 2.603392 0.000000 15 H 2.687712 3.733891 2.058352 1.100536 0.000000 16 H 3.896254 4.975114 3.657124 1.098839 1.852726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364693 -0.876286 -0.184967 2 1 0 1.171280 -1.496970 -1.072027 3 1 0 1.800300 -1.398967 0.676824 4 6 0 1.545373 0.486587 -0.321558 5 1 0 2.193978 1.040554 0.376849 6 1 0 1.402954 0.967940 -1.299947 7 6 0 -1.373725 -0.483554 -0.297776 8 1 0 -2.054652 -0.871312 -1.072450 9 6 0 -1.155061 0.894545 -0.238036 10 1 0 -1.693742 1.549230 -0.941186 11 6 0 -0.134043 1.408365 0.537210 12 1 0 0.165791 2.460294 0.465816 13 1 0 0.148346 0.904706 1.476835 14 6 0 -0.612993 -1.364070 0.451813 15 1 0 -0.283783 -1.107764 1.470199 16 1 0 -0.655938 -2.441242 0.238968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497936 3.7984471 2.4320176 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 142.1755458971 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992710 -0.008111 -0.005400 0.120129 Ang= -13.84 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) = 0.112935976813 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000391416 -0.001865180 0.004183221 2 1 -0.000434625 0.000177353 0.000580596 3 1 -0.001364332 -0.000331857 0.000037652 4 6 0.001728108 0.000018930 -0.001832258 5 1 -0.000334288 -0.001437937 0.000139551 6 1 -0.000306858 -0.000144206 0.000335535 7 6 -0.003249499 -0.001057607 0.000398355 8 1 -0.000368397 -0.000073626 0.000276336 9 6 0.001067293 0.000734910 0.001831191 10 1 -0.000166597 -0.000206663 0.000243162 11 6 -0.003610543 0.001682549 -0.001333584 12 1 0.002383109 0.000256845 -0.000724039 13 1 0.001506718 0.002113348 -0.002379631 14 6 0.002741555 0.000136847 -0.001235166 15 1 0.000089222 -0.000069814 -0.000299069 16 1 -0.000072282 0.000066109 -0.000221851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183221 RMS 0.001408188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728910 RMS 0.000888877 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05193 0.00056 0.00590 0.00631 0.01025 Eigenvalues --- 0.01494 0.01597 0.01720 0.01791 0.01870 Eigenvalues --- 0.02313 0.02605 0.02956 0.03468 0.03682 Eigenvalues --- 0.04073 0.04430 0.04687 0.04995 0.05688 Eigenvalues --- 0.05995 0.06321 0.06466 0.08140 0.08843 Eigenvalues --- 0.12031 0.12398 0.14119 0.33405 0.36443 Eigenvalues --- 0.37490 0.38781 0.39206 0.40950 0.41020 Eigenvalues --- 0.41267 0.41486 0.42160 0.44052 0.74407 Eigenvalues --- 0.75407 0.80547 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52066 -0.49071 -0.24671 0.22078 -0.20439 D7 D35 D40 D31 D44 1 0.16917 0.16230 -0.15711 0.15073 -0.14583 RFO step: Lambda0=1.285009189D-05 Lambda=-1.99682619D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04790434 RMS(Int)= 0.00175568 Iteration 2 RMS(Cart)= 0.00154572 RMS(Int)= 0.00059957 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00059957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 0.00019 0.00000 -0.00030 -0.00030 2.07800 R2 2.07494 0.00115 0.00000 0.00319 0.00356 2.07850 R3 2.61078 0.00155 0.00000 0.00320 0.00287 2.61365 R4 4.03299 0.00015 0.00000 -0.02065 -0.02108 4.01191 R5 4.58072 0.00077 0.00000 -0.01652 -0.01678 4.56393 R6 2.08328 0.00034 0.00000 -0.00298 -0.00329 2.07999 R7 2.07804 -0.00001 0.00000 -0.00044 -0.00044 2.07760 R8 3.96734 0.00093 0.00000 0.02500 0.02450 3.99185 R9 4.46419 -0.00140 0.00000 -0.00087 -0.00115 4.46303 R10 4.39662 0.00101 0.00000 0.03228 0.03326 4.42988 R11 2.08225 -0.00004 0.00000 0.00058 0.00058 2.08282 R12 2.63922 0.00195 0.00000 -0.00052 -0.00012 2.63911 R13 2.61569 -0.00233 0.00000 -0.00313 -0.00365 2.61203 R14 2.08145 -0.00010 0.00000 0.00090 0.00090 2.08235 R15 2.60994 0.00107 0.00000 -0.00071 0.00023 2.61017 R16 2.07143 0.00116 0.00000 0.00469 0.00469 2.07612 R17 2.08411 0.00029 0.00000 -0.00458 -0.00440 2.07972 R18 2.07971 0.00012 0.00000 0.00000 0.00000 2.07971 R19 2.07651 -0.00007 0.00000 0.00019 0.00019 2.07669 A1 2.01991 -0.00036 0.00000 -0.00922 -0.00930 2.01061 A2 2.09438 0.00000 0.00000 0.00492 0.00481 2.09918 A3 1.51947 0.00084 0.00000 0.04139 0.04276 1.56224 A4 2.08897 0.00045 0.00000 0.00103 0.00135 2.09033 A5 1.95644 -0.00112 0.00000 -0.03312 -0.03465 1.92179 A6 2.10599 0.00035 0.00000 -0.01039 -0.01074 2.09525 A7 2.09768 -0.00115 0.00000 -0.00657 -0.00652 2.09115 A8 1.86300 0.00192 0.00000 0.05170 0.05136 1.91436 A9 2.00413 0.00049 0.00000 0.01020 0.01050 2.01463 A10 1.63900 0.00011 0.00000 -0.02526 -0.02496 1.61403 A11 1.32109 0.00158 0.00000 0.04827 0.04691 1.36800 A12 2.06470 -0.00011 0.00000 -0.00240 -0.00167 2.06303 A13 2.09037 -0.00110 0.00000 -0.00583 -0.00505 2.08532 A14 2.11588 0.00122 0.00000 0.00750 0.00598 2.12186 A15 2.07444 -0.00053 0.00000 -0.00840 -0.00835 2.06609 A16 2.10233 0.00046 0.00000 0.01281 0.01282 2.11514 A17 2.09296 0.00011 0.00000 -0.00420 -0.00424 2.08871 A18 1.77054 -0.00273 0.00000 -0.05746 -0.05702 1.71353 A19 1.74761 0.00175 0.00000 0.02885 0.02754 1.77515 A20 1.51393 0.00171 0.00000 0.05609 0.05557 1.56951 A21 2.25557 -0.00248 0.00000 -0.05702 -0.05736 2.19821 A22 1.44591 0.00181 0.00000 0.05967 0.05972 1.50563 A23 2.12078 -0.00046 0.00000 -0.02796 -0.02800 2.09279 A24 2.09165 0.00056 0.00000 0.02295 0.02428 2.11593 A25 2.00833 -0.00028 0.00000 -0.00165 -0.00295 2.00539 A26 1.77452 -0.00084 0.00000 -0.02709 -0.02714 1.74738 A27 1.51644 0.00068 0.00000 0.02875 0.02885 1.54529 A28 1.77468 0.00006 0.00000 -0.00514 -0.00548 1.76920 A29 2.22257 -0.00056 0.00000 -0.01346 -0.01490 2.20766 A30 1.18061 0.00062 0.00000 0.04477 0.04513 1.22574 A31 1.61359 -0.00015 0.00000 -0.02789 -0.02804 1.58555 A32 2.11458 0.00016 0.00000 0.00728 0.00688 2.12145 A33 2.09118 0.00005 0.00000 -0.00445 -0.00408 2.08710 A34 2.00340 -0.00014 0.00000 0.00002 0.00000 2.00339 D1 -2.61242 0.00036 0.00000 -0.01578 -0.01661 -2.62903 D2 0.10086 -0.00037 0.00000 -0.03161 -0.03182 0.06904 D3 1.93191 0.00055 0.00000 -0.03092 -0.03121 1.90070 D4 0.09270 0.00051 0.00000 -0.02649 -0.02698 0.06572 D5 2.80598 -0.00023 0.00000 -0.04232 -0.04219 2.76379 D6 -1.64616 0.00069 0.00000 -0.04163 -0.04158 -1.68774 D7 1.92869 0.00004 0.00000 -0.04885 -0.04995 1.87874 D8 -1.64122 -0.00069 0.00000 -0.06468 -0.06515 -1.70637 D9 0.18983 0.00023 0.00000 -0.06399 -0.06454 0.12529 D10 -1.40225 0.00020 0.00000 0.06117 0.06038 -1.34188 D11 2.76581 -0.00005 0.00000 0.04939 0.04948 2.81529 D12 0.76434 -0.00005 0.00000 0.04374 0.04381 0.80815 D13 0.71478 0.00037 0.00000 0.07875 0.07718 0.79196 D14 -1.40034 0.00011 0.00000 0.06697 0.06629 -1.33406 D15 2.88137 0.00011 0.00000 0.06132 0.06062 2.94199 D16 -1.45863 -0.00195 0.00000 -0.08062 -0.08104 -1.53966 D17 2.08966 -0.00087 0.00000 -0.06201 -0.06279 2.02687 D18 -1.05205 0.00036 0.00000 0.04227 0.04286 -1.00919 D19 3.04419 0.00119 0.00000 0.08255 0.08355 3.12775 D20 1.03891 0.00114 0.00000 0.07408 0.07386 1.11277 D21 1.09737 -0.00031 0.00000 0.03934 0.03946 1.13683 D22 -1.08958 0.00052 0.00000 0.07962 0.08016 -1.00942 D23 -3.09486 0.00047 0.00000 0.07114 0.07046 -3.02440 D24 1.97776 0.00152 0.00000 0.09997 0.09951 2.07727 D25 0.03571 -0.00053 0.00000 -0.03011 -0.02995 0.00576 D26 -2.93020 -0.00082 0.00000 -0.03106 -0.03091 -2.96111 D27 3.00940 -0.00055 0.00000 -0.03571 -0.03544 2.97396 D28 0.04349 -0.00084 0.00000 -0.03666 -0.03640 0.00709 D29 1.98595 -0.00058 0.00000 -0.04113 -0.04110 1.94485 D30 2.14399 -0.00090 0.00000 -0.08091 -0.08036 2.06364 D31 -2.66633 -0.00025 0.00000 -0.02179 -0.02196 -2.68829 D32 0.05044 -0.00010 0.00000 -0.01408 -0.01430 0.03614 D33 -0.98531 -0.00066 0.00000 -0.03580 -0.03588 -1.02118 D34 -0.82727 -0.00098 0.00000 -0.07558 -0.07513 -0.90240 D35 0.64560 -0.00032 0.00000 -0.01646 -0.01674 0.62886 D36 -2.92082 -0.00018 0.00000 -0.00875 -0.00908 -2.92990 D37 1.04225 0.00023 0.00000 0.01577 0.01509 1.05734 D38 1.06615 0.00014 0.00000 -0.01439 -0.01424 1.05192 D39 2.95425 0.00025 0.00000 -0.00177 -0.00125 2.95300 D40 -0.57786 -0.00032 0.00000 -0.02190 -0.02133 -0.59919 D41 -1.92180 0.00000 0.00000 0.01522 0.01450 -1.90730 D42 -1.89790 -0.00009 0.00000 -0.01494 -0.01483 -1.91272 D43 -0.00980 0.00002 0.00000 -0.00233 -0.00184 -0.01164 D44 2.74128 -0.00055 0.00000 -0.02246 -0.02192 2.71936 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.160878 0.001800 NO RMS Displacement 0.047685 0.001200 NO Predicted change in Energy=-1.131394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.554900 -2.788457 1.760321 2 1 0 7.733415 -3.597692 2.483134 3 1 0 6.546462 -2.766283 1.321764 4 6 0 8.306764 -1.628745 1.812228 5 1 0 7.873674 -0.675462 1.472838 6 1 0 9.128888 -1.542280 2.537043 7 6 0 9.623301 -3.969481 0.427796 8 1 0 10.164943 -4.857802 0.791553 9 6 0 10.299172 -2.747568 0.405583 10 1 0 11.346616 -2.722140 0.746859 11 6 0 9.629056 -1.563739 0.166164 12 1 0 10.138421 -0.603718 0.327135 13 1 0 8.769980 -1.523071 -0.520508 14 6 0 8.261568 -4.047504 0.203849 15 1 0 7.758254 -3.388340 -0.519584 16 1 0 7.728430 -4.983096 0.423153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099631 0.000000 3 H 1.099896 1.857116 0.000000 4 C 1.383085 2.157683 2.152490 0.000000 5 H 2.156156 3.095125 2.481098 1.100682 0.000000 6 H 2.152601 2.484949 3.105481 1.099418 1.859964 7 C 2.729236 2.816791 3.422544 3.021418 3.873483 8 H 3.468865 3.218952 4.212954 3.862825 4.817263 9 C 3.060721 3.409111 3.862974 2.683301 3.363881 10 H 3.925381 4.103226 4.834661 3.401651 4.096006 11 C 2.888493 3.619222 3.504841 2.112393 2.361735 12 H 3.674464 4.404120 4.309077 2.571216 2.539067 13 H 2.877465 3.794784 3.143816 2.380629 2.344191 14 C 2.123013 2.382523 2.415130 2.905051 3.623735 15 H 2.366259 3.010110 2.290406 2.972270 3.367904 16 H 2.575766 2.482516 2.668110 3.676366 4.436061 6 7 8 9 10 6 H 0.000000 7 C 3.253410 0.000000 8 H 3.887523 1.102183 0.000000 9 C 2.713928 1.396555 2.149436 0.000000 10 H 3.084664 2.151157 2.441188 1.101933 0.000000 11 C 2.423158 2.419934 3.395458 1.381242 2.151538 12 H 2.604563 3.406441 4.279441 2.151299 2.474594 13 H 3.078604 2.759051 3.845498 2.166902 3.111759 14 C 3.531598 1.382229 2.150538 2.425357 3.401319 15 H 3.824859 2.171095 3.109751 2.778990 3.863165 16 H 4.274228 2.148947 2.467390 3.406847 4.278782 11 12 13 14 15 11 C 0.000000 12 H 1.098638 0.000000 13 H 1.100538 1.853737 0.000000 14 C 2.835583 3.923957 2.675058 0.000000 15 H 2.701725 3.759820 2.121985 1.100535 0.000000 16 H 3.920513 4.999623 3.734581 1.098938 1.852806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492586 -0.643084 -0.208073 2 1 0 1.407939 -1.262434 -1.112745 3 1 0 2.039398 -1.105657 0.626669 4 6 0 1.411676 0.734811 -0.296291 5 1 0 1.944669 1.365909 0.431126 6 1 0 1.197188 1.208891 -1.264776 7 6 0 -1.233981 -0.724458 -0.297173 8 1 0 -1.810785 -1.246708 -1.077788 9 6 0 -1.270764 0.671384 -0.271951 10 1 0 -1.878400 1.193052 -1.028851 11 6 0 -0.414602 1.395021 0.534997 12 1 0 -0.334973 2.483818 0.411766 13 1 0 -0.101741 1.016033 1.519716 14 6 0 -0.348496 -1.439389 0.487268 15 1 0 -0.077781 -1.105729 1.500461 16 1 0 -0.204030 -2.512880 0.301763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3686312 3.8700916 2.4566855 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 142.2167645020 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995879 0.006141 0.004007 -0.090390 Ang= 10.41 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) = 0.111925887957 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.000527951 -0.001146773 -0.000206897 2 1 0.000424889 0.000129127 0.000037472 3 1 -0.000226975 -0.000132481 0.000107843 4 6 -0.000374106 0.001072250 -0.001168624 5 1 -0.000140400 -0.000069247 0.000283257 6 1 -0.000078108 0.000429464 0.000206762 7 6 0.000336791 -0.000611906 -0.000016286 8 1 -0.000144682 0.000011474 0.000297263 9 6 0.000731651 -0.001652393 -0.000735876 10 1 -0.000031005 0.000040924 0.000079267 11 6 -0.000572548 0.000615392 0.000948670 12 1 0.000030010 0.000311148 -0.000163562 13 1 -0.000257981 0.000065687 0.000167817 14 6 -0.000302404 0.000705335 0.000497413 15 1 0.000444468 0.000371239 0.000156831 16 1 -0.000367550 -0.000139241 -0.000491351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652393 RMS 0.000515292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629087 RMS 0.000277083 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05179 -0.00044 0.00582 0.00656 0.01027 Eigenvalues --- 0.01512 0.01626 0.01711 0.01808 0.01985 Eigenvalues --- 0.02435 0.02619 0.03184 0.03477 0.03759 Eigenvalues --- 0.04084 0.04516 0.04714 0.05008 0.05698 Eigenvalues --- 0.06025 0.06322 0.06515 0.08176 0.08892 Eigenvalues --- 0.12037 0.12407 0.14113 0.33765 0.36300 Eigenvalues --- 0.37570 0.38813 0.39212 0.40953 0.41025 Eigenvalues --- 0.41278 0.41489 0.42162 0.44053 0.74418 Eigenvalues --- 0.75552 0.80645 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 0.52138 0.48713 0.24716 -0.21836 0.20352 D40 D35 D7 D44 D31 1 0.16341 -0.16333 -0.16250 0.15188 -0.15067 RFO step: Lambda0=9.850188922D-06 Lambda=-1.39354001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10180736 RMS(Int)= 0.01220319 Iteration 2 RMS(Cart)= 0.01347598 RMS(Int)= 0.00324995 Iteration 3 RMS(Cart)= 0.00013311 RMS(Int)= 0.00324787 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00324787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00000 0.00000 0.00010 0.00010 2.07810 R2 2.07850 0.00016 0.00000 0.00032 0.00181 2.08031 R3 2.61365 0.00041 0.00000 -0.00067 -0.00171 2.61194 R4 4.01191 -0.00018 0.00000 0.00433 -0.00047 4.01144 R5 4.56393 -0.00016 0.00000 -0.10035 -0.09659 4.46734 R6 2.07999 -0.00034 0.00000 -0.00305 -0.00265 2.07733 R7 2.07760 0.00011 0.00000 0.00119 0.00119 2.07878 R8 3.99185 -0.00047 0.00000 0.03283 0.03075 4.02259 R9 4.46303 0.00029 0.00000 0.14211 0.14114 4.60417 R10 4.42988 -0.00011 0.00000 -0.10312 -0.10127 4.32861 R11 2.08282 0.00002 0.00000 -0.00211 -0.00211 2.08072 R12 2.63911 -0.00011 0.00000 0.00664 0.00774 2.64685 R13 2.61203 0.00006 0.00000 -0.00273 -0.00147 2.61057 R14 2.08235 0.00000 0.00000 -0.00095 -0.00095 2.08140 R15 2.61017 0.00163 0.00000 0.00502 0.00489 2.61506 R16 2.07612 0.00026 0.00000 0.00139 0.00139 2.07751 R17 2.07972 0.00006 0.00000 0.00257 0.00269 2.08241 R18 2.07971 -0.00008 0.00000 0.00137 0.00137 2.08107 R19 2.07669 0.00020 0.00000 0.00048 0.00048 2.07717 A1 2.01061 -0.00010 0.00000 0.00275 0.00228 2.01289 A2 2.09918 0.00014 0.00000 -0.00977 -0.00875 2.09043 A3 1.56224 -0.00014 0.00000 0.03921 0.04377 1.60601 A4 2.09033 -0.00010 0.00000 0.00930 0.01047 2.10079 A5 1.92179 0.00029 0.00000 0.01207 -0.00059 1.92120 A6 2.09525 -0.00007 0.00000 -0.00203 0.00126 2.09651 A7 2.09115 0.00016 0.00000 0.01013 0.00961 2.10077 A8 1.91436 -0.00044 0.00000 -0.00328 -0.01406 1.90030 A9 2.01463 -0.00011 0.00000 -0.00622 -0.00751 2.00712 A10 1.61403 0.00004 0.00000 -0.06313 -0.05721 1.55683 A11 1.36800 -0.00030 0.00000 0.01141 0.00535 1.37335 A12 2.06303 0.00026 0.00000 0.01006 0.01074 2.07377 A13 2.08532 0.00006 0.00000 0.00850 0.00927 2.09459 A14 2.12186 -0.00032 0.00000 -0.01964 -0.02155 2.10030 A15 2.06609 0.00016 0.00000 0.00169 0.00268 2.06877 A16 2.11514 -0.00021 0.00000 -0.00068 -0.00398 2.11116 A17 2.08871 0.00004 0.00000 -0.00273 -0.00085 2.08786 A18 1.71353 0.00044 0.00000 0.06260 0.06294 1.77646 A19 1.77515 -0.00014 0.00000 -0.00419 -0.00292 1.77223 A20 1.56951 -0.00022 0.00000 -0.05427 -0.05803 1.51147 A21 2.19821 0.00032 0.00000 0.04472 0.03512 2.23333 A22 1.50563 -0.00008 0.00000 0.06510 0.06555 1.57118 A23 2.09279 0.00019 0.00000 0.01401 0.01296 2.10575 A24 2.11593 -0.00015 0.00000 -0.00843 -0.00636 2.10957 A25 2.00539 -0.00009 0.00000 -0.00966 -0.01043 1.99496 A26 1.74738 0.00032 0.00000 -0.01570 -0.01437 1.73301 A27 1.54529 -0.00024 0.00000 -0.01129 -0.01668 1.52861 A28 1.76920 0.00012 0.00000 0.02729 0.02853 1.79773 A29 2.20766 0.00043 0.00000 0.02041 0.00953 2.21720 A30 1.22574 -0.00007 0.00000 0.06244 0.06770 1.29345 A31 1.58555 -0.00013 0.00000 -0.07874 -0.07466 1.51089 A32 2.12145 -0.00007 0.00000 -0.01916 -0.01834 2.10311 A33 2.08710 -0.00009 0.00000 0.02243 0.02277 2.10987 A34 2.00339 0.00007 0.00000 -0.00431 -0.00468 1.99872 D1 -2.62903 0.00015 0.00000 -0.12326 -0.12708 -2.75611 D2 0.06904 0.00006 0.00000 -0.12001 -0.12022 -0.05118 D3 1.90070 -0.00011 0.00000 -0.19689 -0.19680 1.70390 D4 0.06572 -0.00004 0.00000 -0.11676 -0.11622 -0.05050 D5 2.76379 -0.00013 0.00000 -0.11352 -0.10936 2.65443 D6 -1.68774 -0.00030 0.00000 -0.19039 -0.18594 -1.87367 D7 1.87874 0.00005 0.00000 -0.17591 -0.17749 1.70125 D8 -1.70637 -0.00003 0.00000 -0.17267 -0.17063 -1.87700 D9 0.12529 -0.00020 0.00000 -0.24954 -0.24721 -0.12192 D10 -1.34188 0.00035 0.00000 0.21229 0.21183 -1.13005 D11 2.81529 0.00044 0.00000 0.23527 0.23439 3.04968 D12 0.80815 0.00041 0.00000 0.24025 0.24111 1.04925 D13 0.79196 0.00050 0.00000 0.22110 0.22147 1.01344 D14 -1.33406 0.00060 0.00000 0.24408 0.24404 -1.09002 D15 2.94199 0.00057 0.00000 0.24906 0.25075 -3.09045 D16 -1.53966 0.00027 0.00000 -0.07313 -0.06934 -1.60900 D17 2.02687 0.00029 0.00000 -0.08018 -0.07990 1.94697 D18 -1.00919 0.00028 0.00000 0.21135 0.21123 -0.79796 D19 3.12775 -0.00003 0.00000 0.17640 0.17515 -2.98029 D20 1.11277 0.00013 0.00000 0.19913 0.19835 1.31112 D21 1.13683 0.00035 0.00000 0.19287 0.19404 1.33087 D22 -1.00942 0.00004 0.00000 0.15791 0.15797 -0.85145 D23 -3.02440 0.00020 0.00000 0.18065 0.18116 -2.84323 D24 2.07727 0.00004 0.00000 0.14777 0.14970 2.22697 D25 0.00576 0.00008 0.00000 -0.01481 -0.01560 -0.00984 D26 -2.96111 0.00016 0.00000 -0.00330 -0.00199 -2.96310 D27 2.97396 0.00006 0.00000 -0.02099 -0.02451 2.94945 D28 0.00709 0.00014 0.00000 -0.00948 -0.01089 -0.00380 D29 1.94485 0.00007 0.00000 -0.04121 -0.03762 1.90724 D30 2.06364 -0.00013 0.00000 -0.15301 -0.15597 1.90767 D31 -2.68829 -0.00004 0.00000 -0.06896 -0.07005 -2.75834 D32 0.03614 -0.00026 0.00000 -0.07262 -0.07177 -0.03563 D33 -1.02118 0.00007 0.00000 -0.03505 -0.02870 -1.04988 D34 -0.90240 -0.00013 0.00000 -0.14686 -0.14705 -1.04945 D35 0.62886 -0.00003 0.00000 -0.06280 -0.06114 0.56772 D36 -2.92990 -0.00026 0.00000 -0.06646 -0.06285 -2.99275 D37 1.05734 -0.00001 0.00000 -0.02819 -0.03411 1.02323 D38 1.05192 -0.00016 0.00000 -0.13704 -0.14038 0.91154 D39 2.95300 0.00018 0.00000 0.01264 0.01058 2.96358 D40 -0.59919 0.00001 0.00000 -0.00105 -0.00255 -0.60173 D41 -1.90730 0.00006 0.00000 -0.01696 -0.02069 -1.92799 D42 -1.91272 -0.00009 0.00000 -0.12582 -0.12696 -2.03968 D43 -0.01164 0.00025 0.00000 0.02386 0.02400 0.01236 D44 2.71936 0.00008 0.00000 0.01017 0.01087 2.73023 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.421440 0.001800 NO RMS Displacement 0.108782 0.001200 NO Predicted change in Energy=-1.359713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.614152 -2.816967 1.815128 2 1 0 7.956432 -3.568539 2.541273 3 1 0 6.577120 -2.937481 1.465958 4 6 0 8.228391 -1.579716 1.766770 5 1 0 7.699999 -0.718013 1.334705 6 1 0 9.024677 -1.325861 2.482022 7 6 0 9.604849 -4.003384 0.404002 8 1 0 10.108235 -4.921155 0.745548 9 6 0 10.316004 -2.796826 0.421457 10 1 0 11.355296 -2.803946 0.786107 11 6 0 9.675129 -1.589532 0.205339 12 1 0 10.196936 -0.638330 0.382973 13 1 0 8.825771 -1.517341 -0.493016 14 6 0 8.242732 -4.007240 0.173705 15 1 0 7.785500 -3.254366 -0.487269 16 1 0 7.652623 -4.926680 0.294625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099683 0.000000 3 H 1.100854 1.859311 0.000000 4 C 1.382179 2.151566 2.158868 0.000000 5 H 2.154944 3.105972 2.490808 1.099277 0.000000 6 H 2.158177 2.484807 3.101652 1.100046 1.854883 7 C 2.713252 2.733917 3.380983 3.102571 3.910029 8 H 3.433956 3.111986 4.113724 3.967609 4.879867 9 C 3.040185 3.264467 3.884587 2.765746 3.463952 10 H 3.880104 3.900960 4.828146 3.498282 4.244204 11 C 2.888883 3.510980 3.606077 2.128665 2.436422 12 H 3.669919 4.273669 4.422898 2.583849 2.673357 13 H 2.912829 3.764316 3.303151 2.338244 2.290600 14 C 2.122764 2.424831 2.364015 2.903607 3.530084 15 H 2.349831 3.049588 2.318554 2.842762 3.124097 16 H 2.600826 2.642778 2.546692 3.701471 4.335537 6 7 8 9 10 6 H 0.000000 7 C 3.438590 0.000000 8 H 4.137098 1.101069 0.000000 9 C 2.842040 1.400653 2.158929 0.000000 10 H 3.239235 2.156089 2.457515 1.101430 0.000000 11 C 2.382414 2.423033 3.402810 1.383831 2.152917 12 H 2.500579 3.416812 4.299060 2.162120 2.488817 13 H 2.987822 2.755361 3.842486 2.166596 3.112877 14 C 3.623474 1.381453 2.154610 2.413491 3.392787 15 H 3.751184 2.159959 3.113377 2.727375 3.816780 16 H 4.430930 2.162319 2.496676 3.412618 4.296200 11 12 13 14 15 11 C 0.000000 12 H 1.099373 0.000000 13 H 1.101962 1.849355 0.000000 14 C 2.810352 3.900290 2.642735 0.000000 15 H 2.611911 3.662785 2.024710 1.101257 0.000000 16 H 3.903212 4.987112 3.690561 1.099190 1.850850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369639 -0.819690 -0.297841 2 1 0 1.118366 -1.276544 -1.266061 3 1 0 1.847566 -1.492639 0.430586 4 6 0 1.552937 0.547526 -0.211000 5 1 0 2.139160 0.974136 0.615290 6 1 0 1.496320 1.174579 -1.113053 7 6 0 -1.333604 -0.588312 -0.271837 8 1 0 -1.977331 -1.070713 -1.023673 9 6 0 -1.199526 0.805759 -0.292338 10 1 0 -1.736419 1.374567 -1.067807 11 6 0 -0.248659 1.441038 0.486929 12 1 0 -0.032586 2.509873 0.347198 13 1 0 0.020074 1.050274 1.481619 14 6 0 -0.510514 -1.356780 0.528408 15 1 0 -0.145834 -0.967601 1.491899 16 1 0 -0.510956 -2.453176 0.450075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4173651 3.8039945 2.4397188 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 142.1175848920 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997986 0.000614 -0.001650 0.063413 Ang= 7.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112214509890 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.001108628 0.002741023 0.002587547 2 1 -0.000222244 -0.000270271 -0.000319000 3 1 0.000326747 0.000423836 0.000176539 4 6 -0.000105114 -0.003609885 0.002338652 5 1 0.000315862 -0.000004630 -0.000983507 6 1 -0.000033145 -0.000605044 -0.000139358 7 6 -0.002492534 0.001898133 0.000793535 8 1 0.000306620 0.000076908 -0.000485187 9 6 -0.002360187 0.004351065 0.002214369 10 1 0.000141385 -0.000203399 -0.000462202 11 6 0.002259582 -0.001972302 -0.003365786 12 1 0.000295508 -0.001151836 0.000693425 13 1 0.000830139 0.000414184 -0.000429516 14 6 0.001986388 -0.001779468 -0.003258939 15 1 -0.001037249 -0.000925673 -0.000905012 16 1 0.000896871 0.000617357 0.001544440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351065 RMS 0.001605497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004758458 RMS 0.000859887 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05250 0.00174 0.00603 0.00685 0.01027 Eigenvalues --- 0.01521 0.01619 0.01716 0.01805 0.01996 Eigenvalues --- 0.02545 0.02633 0.03273 0.03493 0.03788 Eigenvalues --- 0.04078 0.04544 0.04720 0.05026 0.05703 Eigenvalues --- 0.06076 0.06337 0.06524 0.08161 0.08934 Eigenvalues --- 0.12015 0.12363 0.14147 0.33882 0.35945 Eigenvalues --- 0.37622 0.38823 0.39216 0.40949 0.41028 Eigenvalues --- 0.41271 0.41487 0.42161 0.44061 0.74465 Eigenvalues --- 0.75615 0.80826 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52152 -0.48796 -0.24027 0.22101 -0.19604 D35 D7 D40 R9 D31 1 0.16607 0.16382 -0.16273 -0.16044 0.15752 RFO step: Lambda0=1.191121163D-04 Lambda=-1.09184981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03933637 RMS(Int)= 0.00106950 Iteration 2 RMS(Cart)= 0.00107449 RMS(Int)= 0.00039959 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00039959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 -0.00010 0.00000 -0.00008 -0.00008 2.07802 R2 2.08031 -0.00028 0.00000 -0.00212 -0.00184 2.07847 R3 2.61194 -0.00194 0.00000 0.00180 0.00174 2.61368 R4 4.01144 0.00093 0.00000 -0.01332 -0.01395 3.99749 R5 4.46734 0.00058 0.00000 0.03723 0.03764 4.50498 R6 2.07733 0.00099 0.00000 0.00169 0.00173 2.07906 R7 2.07878 -0.00025 0.00000 -0.00072 -0.00072 2.07807 R8 4.02259 0.00158 0.00000 -0.00933 -0.00929 4.01330 R9 4.60417 -0.00062 0.00000 -0.06238 -0.06254 4.54163 R10 4.32861 0.00042 0.00000 0.02812 0.02822 4.35683 R11 2.08072 -0.00007 0.00000 0.00155 0.00155 2.08227 R12 2.64685 0.00010 0.00000 -0.00668 -0.00661 2.64024 R13 2.61057 -0.00161 0.00000 0.00018 0.00042 2.61099 R14 2.08140 -0.00002 0.00000 0.00098 0.00098 2.08238 R15 2.61506 -0.00476 0.00000 -0.00336 -0.00352 2.61154 R16 2.07751 -0.00074 0.00000 -0.00098 -0.00098 2.07654 R17 2.08241 -0.00024 0.00000 -0.00223 -0.00225 2.08016 R18 2.08107 0.00034 0.00000 -0.00068 -0.00068 2.08039 R19 2.07717 -0.00083 0.00000 -0.00071 -0.00071 2.07646 A1 2.01289 0.00053 0.00000 0.00130 0.00113 2.01402 A2 2.09043 -0.00051 0.00000 0.00117 0.00142 2.09186 A3 1.60601 0.00048 0.00000 -0.01161 -0.01140 1.59461 A4 2.10079 0.00019 0.00000 -0.00740 -0.00740 2.09340 A5 1.92120 -0.00078 0.00000 -0.00247 -0.00367 1.91753 A6 2.09651 0.00047 0.00000 -0.00349 -0.00299 2.09351 A7 2.10077 -0.00061 0.00000 -0.00474 -0.00507 2.09570 A8 1.90030 0.00133 0.00000 0.02225 0.02125 1.92155 A9 2.00712 0.00019 0.00000 0.00496 0.00488 2.01200 A10 1.55683 -0.00013 0.00000 0.01562 0.01628 1.57311 A11 1.37335 0.00101 0.00000 0.01330 0.01279 1.38614 A12 2.07377 -0.00093 0.00000 -0.00822 -0.00831 2.06546 A13 2.09459 -0.00037 0.00000 -0.00733 -0.00743 2.08716 A14 2.10030 0.00134 0.00000 0.01603 0.01615 2.11645 A15 2.06877 -0.00044 0.00000 -0.00406 -0.00400 2.06477 A16 2.11116 0.00050 0.00000 0.00695 0.00665 2.11781 A17 2.08786 -0.00001 0.00000 -0.00142 -0.00125 2.08662 A18 1.77646 -0.00162 0.00000 -0.03710 -0.03704 1.73942 A19 1.77223 0.00055 0.00000 0.00361 0.00337 1.77560 A20 1.51147 0.00072 0.00000 0.03230 0.03204 1.54352 A21 2.23333 -0.00122 0.00000 -0.02328 -0.02411 2.20922 A22 1.57118 0.00051 0.00000 -0.01175 -0.01208 1.55910 A23 2.10575 -0.00047 0.00000 -0.01148 -0.01184 2.09391 A24 2.10957 0.00044 0.00000 0.00690 0.00727 2.11684 A25 1.99496 0.00027 0.00000 0.00750 0.00739 2.00235 A26 1.73301 -0.00140 0.00000 -0.00406 -0.00399 1.72902 A27 1.52861 0.00121 0.00000 0.03131 0.03050 1.55911 A28 1.79773 -0.00046 0.00000 -0.02411 -0.02426 1.77346 A29 2.21720 -0.00154 0.00000 -0.00862 -0.01011 2.20709 A30 1.29345 0.00056 0.00000 -0.00661 -0.00574 1.28771 A31 1.51089 0.00019 0.00000 0.01705 0.01774 1.52863 A32 2.10311 0.00031 0.00000 0.01235 0.01263 2.11574 A33 2.10987 0.00027 0.00000 -0.01494 -0.01529 2.09458 A34 1.99872 -0.00027 0.00000 0.00305 0.00319 2.00191 D1 -2.75611 -0.00069 0.00000 0.03725 0.03695 -2.71916 D2 -0.05118 -0.00053 0.00000 0.02988 0.02990 -0.02127 D3 1.70390 -0.00010 0.00000 0.06186 0.06203 1.76593 D4 -0.05050 0.00001 0.00000 0.02467 0.02480 -0.02570 D5 2.65443 0.00017 0.00000 0.01731 0.01776 2.67220 D6 -1.87367 0.00060 0.00000 0.04928 0.04989 -1.82379 D7 1.70125 -0.00050 0.00000 0.05304 0.05313 1.75438 D8 -1.87700 -0.00033 0.00000 0.04567 0.04609 -1.83091 D9 -0.12192 0.00010 0.00000 0.07765 0.07821 -0.04371 D10 -1.13005 -0.00048 0.00000 -0.06945 -0.06930 -1.19935 D11 3.04968 -0.00092 0.00000 -0.08695 -0.08712 2.96255 D12 1.04925 -0.00090 0.00000 -0.09600 -0.09562 0.95364 D13 1.01344 -0.00103 0.00000 -0.07416 -0.07386 0.93957 D14 -1.09002 -0.00148 0.00000 -0.09167 -0.09168 -1.18171 D15 -3.09045 -0.00146 0.00000 -0.10071 -0.10018 3.09256 D16 -1.60900 -0.00096 0.00000 0.00597 0.00629 -1.60271 D17 1.94697 -0.00092 0.00000 0.01515 0.01528 1.96225 D18 -0.79796 -0.00028 0.00000 -0.06530 -0.06528 -0.86324 D19 -2.98029 0.00066 0.00000 -0.03947 -0.03964 -3.01993 D20 1.31112 0.00023 0.00000 -0.05359 -0.05397 1.25714 D21 1.33087 -0.00073 0.00000 -0.05985 -0.05944 1.27144 D22 -0.85145 0.00021 0.00000 -0.03402 -0.03380 -0.88526 D23 -2.84323 -0.00022 0.00000 -0.04814 -0.04813 -2.89137 D24 2.22697 0.00013 0.00000 -0.03256 -0.03228 2.19469 D25 -0.00984 -0.00004 0.00000 0.01006 0.00994 0.00010 D26 -2.96310 -0.00035 0.00000 0.00132 0.00137 -2.96173 D27 2.94945 0.00010 0.00000 0.01219 0.01172 2.96117 D28 -0.00380 -0.00020 0.00000 0.00344 0.00315 -0.00065 D29 1.90724 -0.00051 0.00000 0.00219 0.00266 1.90990 D30 1.90767 0.00008 0.00000 0.04394 0.04345 1.95112 D31 -2.75834 0.00014 0.00000 0.03896 0.03882 -2.71952 D32 -0.03563 0.00094 0.00000 0.04094 0.04103 0.00540 D33 -1.04988 -0.00060 0.00000 0.00009 0.00091 -1.04897 D34 -1.04945 -0.00001 0.00000 0.04184 0.04170 -1.00775 D35 0.56772 0.00004 0.00000 0.03686 0.03707 0.60479 D36 -2.99275 0.00085 0.00000 0.03885 0.03928 -2.95347 D37 1.02323 0.00012 0.00000 0.00849 0.00786 1.03109 D38 0.91154 0.00047 0.00000 0.03947 0.03885 0.95039 D39 2.96358 -0.00056 0.00000 -0.01879 -0.01868 2.94490 D40 -0.60173 0.00015 0.00000 -0.00897 -0.00910 -0.61084 D41 -1.92799 -0.00014 0.00000 -0.00008 -0.00053 -1.92852 D42 -2.03968 0.00020 0.00000 0.03089 0.03045 -2.00923 D43 0.01236 -0.00083 0.00000 -0.02736 -0.02707 -0.01471 D44 2.73023 -0.00011 0.00000 -0.01754 -0.01750 2.71273 Item Value Threshold Converged? Maximum Force 0.004758 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.150902 0.001800 NO RMS Displacement 0.039329 0.001200 NO Predicted change in Energy=-5.446998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.594222 -2.817812 1.797293 2 1 0 7.887151 -3.590245 2.523067 3 1 0 6.559263 -2.883165 1.430795 4 6 0 8.258488 -1.604836 1.776967 5 1 0 7.759356 -0.711991 1.371853 6 1 0 9.064374 -1.405715 2.498190 7 6 0 9.603163 -3.981724 0.413689 8 1 0 10.119353 -4.887758 0.769788 9 6 0 10.305244 -2.773788 0.416971 10 1 0 11.347201 -2.776068 0.775593 11 6 0 9.666102 -1.570261 0.187084 12 1 0 10.192649 -0.624323 0.375319 13 1 0 8.823436 -1.495903 -0.517251 14 6 0 8.241730 -4.019182 0.181036 15 1 0 7.762511 -3.315631 -0.517061 16 1 0 7.679604 -4.946976 0.355993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099640 0.000000 3 H 1.099878 1.859115 0.000000 4 C 1.383102 2.153230 2.154373 0.000000 5 H 2.154704 3.102574 2.481470 1.100192 0.000000 6 H 2.155602 2.481662 3.098027 1.099666 1.858214 7 C 2.702757 2.747258 3.392148 3.052257 3.874126 8 H 3.422971 3.120938 4.138788 3.905740 4.834159 9 C 3.042510 3.308990 3.882290 2.721258 3.412382 10 H 3.889790 3.960870 4.833747 3.451765 4.181934 11 C 2.905485 3.563961 3.594855 2.123747 2.403327 12 H 3.685814 4.327220 4.406574 2.582054 2.630908 13 H 2.935221 3.808730 3.293305 2.365263 2.305536 14 C 2.115382 2.407243 2.383932 2.894191 3.547991 15 H 2.373263 3.055049 2.330016 2.904371 3.216666 16 H 2.572543 2.565152 2.582573 3.677523 4.355850 6 7 8 9 10 6 H 0.000000 7 C 3.357270 0.000000 8 H 4.028024 1.101887 0.000000 9 C 2.782598 1.397153 2.151256 0.000000 10 H 3.171200 2.150871 2.442719 1.101948 0.000000 11 C 2.393817 2.422905 3.398642 1.381966 2.150909 12 H 2.527876 3.408975 4.282272 2.152815 2.474513 13 H 3.026395 2.766573 3.852343 2.168298 3.111215 14 C 3.588336 1.381676 2.150935 2.421726 3.397466 15 H 3.799258 2.167482 3.111635 2.762517 3.848647 16 H 4.364302 2.152933 2.475300 3.408878 4.282543 11 12 13 14 15 11 C 0.000000 12 H 1.098855 0.000000 13 H 1.100773 1.852317 0.000000 14 C 2.833035 3.920318 2.681962 0.000000 15 H 2.676900 3.734307 2.106411 1.100898 0.000000 16 H 3.921341 5.000110 3.739092 1.098817 1.852130 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456553 -0.678309 -0.266428 2 1 0 1.289909 -1.205562 -1.216924 3 1 0 2.013871 -1.243397 0.495021 4 6 0 1.455669 0.704475 -0.236778 5 1 0 1.992349 1.237063 0.562438 6 1 0 1.308654 1.275486 -1.165001 7 6 0 -1.245914 -0.715315 -0.280607 8 1 0 -1.826167 -1.251249 -1.048875 9 6 0 -1.264985 0.681680 -0.289427 10 1 0 -1.859833 1.191187 -1.064569 11 6 0 -0.403445 1.417338 0.502019 12 1 0 -0.305112 2.500687 0.346554 13 1 0 -0.106058 1.066859 1.502232 14 6 0 -0.363720 -1.415362 0.519830 15 1 0 -0.072241 -1.039256 1.512584 16 1 0 -0.240319 -2.498857 0.384887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723968 3.8586309 2.4514724 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 142.1796806864 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998554 0.000905 0.001723 -0.053721 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) = 0.111690989961 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 0.000196859 0.000480678 -0.000081401 2 1 -0.000233337 -0.000114408 0.000030851 3 1 -0.000210301 -0.000174797 -0.000189490 4 6 0.000426048 -0.000116440 0.000183299 5 1 0.000140461 -0.000053121 -0.000019047 6 1 -0.000021671 -0.000088174 0.000001908 7 6 0.000290334 -0.000104774 0.000068431 8 1 0.000079653 -0.000070497 -0.000120583 9 6 -0.000014978 0.000596161 0.000380822 10 1 0.000060367 0.000007903 -0.000013406 11 6 -0.000418675 -0.000422661 -0.000332222 12 1 -0.000042076 0.000003027 0.000019894 13 1 0.000032376 -0.000159592 -0.000022306 14 6 -0.000276752 0.000193412 -0.000156822 15 1 0.000005358 0.000119186 0.000190506 16 1 -0.000013666 -0.000095903 0.000059566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596161 RMS 0.000206223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388910 RMS 0.000105389 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05290 0.00127 0.00617 0.00733 0.01075 Eigenvalues --- 0.01523 0.01679 0.01756 0.01809 0.01983 Eigenvalues --- 0.02580 0.02643 0.03275 0.03494 0.03806 Eigenvalues --- 0.04067 0.04527 0.04716 0.05016 0.05704 Eigenvalues --- 0.06093 0.06386 0.06556 0.08177 0.09033 Eigenvalues --- 0.12030 0.12389 0.14135 0.33962 0.36076 Eigenvalues --- 0.37640 0.38840 0.39221 0.40952 0.41029 Eigenvalues --- 0.41278 0.41492 0.42164 0.44060 0.74466 Eigenvalues --- 0.75616 0.80919 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.51931 -0.48894 -0.24098 0.22217 -0.19341 D35 D7 D40 R9 D31 1 0.16667 0.16542 -0.16252 -0.15795 0.15739 RFO step: Lambda0=5.509915519D-08 Lambda=-1.20769884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02763925 RMS(Int)= 0.00068287 Iteration 2 RMS(Cart)= 0.00060164 RMS(Int)= 0.00023890 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00004 0.00000 0.00014 0.00014 2.07815 R2 2.07847 0.00023 0.00000 0.00062 0.00062 2.07909 R3 2.61368 -0.00016 0.00000 0.00006 -0.00001 2.61368 R4 3.99749 -0.00009 0.00000 0.01061 0.01050 4.00799 R5 4.50498 -0.00002 0.00000 0.01427 0.01442 4.51940 R6 2.07906 -0.00005 0.00000 0.00020 0.00029 2.07935 R7 2.07807 -0.00003 0.00000 -0.00023 -0.00023 2.07784 R8 4.01330 -0.00006 0.00000 -0.01175 -0.01210 4.00121 R9 4.54163 -0.00013 0.00000 -0.03534 -0.03545 4.50618 R10 4.35683 0.00000 0.00000 0.03972 0.03999 4.39682 R11 2.08227 0.00006 0.00000 -0.00034 -0.00034 2.08192 R12 2.64024 0.00003 0.00000 0.00079 0.00086 2.64110 R13 2.61099 0.00033 0.00000 0.00091 0.00096 2.61195 R14 2.08238 0.00005 0.00000 -0.00049 -0.00049 2.08189 R15 2.61154 -0.00039 0.00000 -0.00080 -0.00077 2.61077 R16 2.07654 -0.00001 0.00000 -0.00011 -0.00011 2.07643 R17 2.08016 -0.00004 0.00000 -0.00013 -0.00006 2.08010 R18 2.08039 -0.00005 0.00000 -0.00040 -0.00040 2.07999 R19 2.07646 0.00010 0.00000 0.00026 0.00026 2.07672 A1 2.01402 -0.00016 0.00000 -0.00437 -0.00451 2.00951 A2 2.09186 0.00012 0.00000 0.00497 0.00495 2.09681 A3 1.59461 0.00004 0.00000 -0.01114 -0.01064 1.58397 A4 2.09340 0.00008 0.00000 0.00258 0.00279 2.09619 A5 1.91753 -0.00013 0.00000 0.00018 -0.00065 1.91687 A6 2.09351 -0.00013 0.00000 0.00030 0.00050 2.09401 A7 2.09570 0.00010 0.00000 -0.00109 -0.00107 2.09463 A8 1.92155 0.00002 0.00000 -0.00494 -0.00577 1.91577 A9 2.01200 0.00002 0.00000 0.00039 0.00030 2.01230 A10 1.57311 0.00003 0.00000 0.01996 0.02034 1.59345 A11 1.38614 0.00001 0.00000 -0.00783 -0.00849 1.37765 A12 2.06546 0.00009 0.00000 0.00267 0.00275 2.06820 A13 2.08716 0.00012 0.00000 0.00316 0.00330 2.09046 A14 2.11645 -0.00020 0.00000 -0.00489 -0.00515 2.11130 A15 2.06477 0.00006 0.00000 0.00378 0.00390 2.06867 A16 2.11781 -0.00009 0.00000 -0.00700 -0.00727 2.11054 A17 2.08662 0.00005 0.00000 0.00433 0.00444 2.09106 A18 1.73942 0.00008 0.00000 -0.01142 -0.01149 1.72793 A19 1.77560 -0.00007 0.00000 -0.00435 -0.00416 1.77144 A20 1.54352 0.00004 0.00000 0.01620 0.01583 1.55935 A21 2.20922 0.00010 0.00000 -0.00254 -0.00355 2.20567 A22 1.55910 -0.00006 0.00000 -0.02811 -0.02798 1.53112 A23 2.09391 -0.00012 0.00000 0.00048 0.00043 2.09434 A24 2.11684 0.00005 0.00000 -0.00135 -0.00120 2.11564 A25 2.00235 0.00005 0.00000 0.00110 0.00108 2.00343 A26 1.72902 0.00010 0.00000 0.00578 0.00595 1.73497 A27 1.55911 -0.00013 0.00000 -0.01143 -0.01164 1.54747 A28 1.77346 -0.00002 0.00000 0.00341 0.00345 1.77692 A29 2.20709 0.00016 0.00000 0.00260 0.00228 2.20937 A30 1.28771 -0.00011 0.00000 -0.02502 -0.02498 1.26273 A31 1.52863 -0.00008 0.00000 0.01907 0.01916 1.54779 A32 2.11574 -0.00004 0.00000 -0.00070 -0.00073 2.11502 A33 2.09458 -0.00002 0.00000 -0.00013 -0.00013 2.09445 A34 2.00191 0.00007 0.00000 0.00149 0.00150 2.00341 D1 -2.71916 -0.00001 0.00000 0.03179 0.03145 -2.68772 D2 -0.02127 -0.00002 0.00000 0.03085 0.03082 0.00955 D3 1.76593 0.00008 0.00000 0.05213 0.05203 1.81796 D4 -0.02570 0.00005 0.00000 0.03868 0.03858 0.01289 D5 2.67220 0.00004 0.00000 0.03775 0.03796 2.71015 D6 -1.82379 0.00014 0.00000 0.05902 0.05916 -1.76462 D7 1.75438 -0.00003 0.00000 0.04318 0.04280 1.79718 D8 -1.83091 -0.00004 0.00000 0.04224 0.04218 -1.78874 D9 -0.04371 0.00006 0.00000 0.06352 0.06338 0.01967 D10 -1.19935 -0.00010 0.00000 -0.04589 -0.04599 -1.24534 D11 2.96255 -0.00005 0.00000 -0.04361 -0.04363 2.91893 D12 0.95364 -0.00009 0.00000 -0.04289 -0.04287 0.91077 D13 0.93957 0.00001 0.00000 -0.04535 -0.04543 0.89414 D14 -1.18171 0.00006 0.00000 -0.04307 -0.04307 -1.22478 D15 3.09256 0.00002 0.00000 -0.04235 -0.04231 3.05025 D16 -1.60271 0.00004 0.00000 0.03125 0.03134 -1.57137 D17 1.96225 0.00003 0.00000 0.03250 0.03227 1.99453 D18 -0.86324 -0.00027 0.00000 -0.06689 -0.06687 -0.93011 D19 -3.01993 -0.00015 0.00000 -0.06178 -0.06188 -3.08180 D20 1.25714 -0.00021 0.00000 -0.06613 -0.06612 1.19102 D21 1.27144 -0.00015 0.00000 -0.06057 -0.06055 1.21089 D22 -0.88526 -0.00002 0.00000 -0.05546 -0.05555 -0.94081 D23 -2.89137 -0.00008 0.00000 -0.05980 -0.05980 -2.95117 D24 2.19469 -0.00004 0.00000 -0.05272 -0.05244 2.14225 D25 0.00010 -0.00006 0.00000 -0.00367 -0.00361 -0.00352 D26 -2.96173 -0.00018 0.00000 -0.01127 -0.01100 -2.97273 D27 2.96117 0.00002 0.00000 0.00257 0.00253 2.96371 D28 -0.00065 -0.00010 0.00000 -0.00502 -0.00485 -0.00550 D29 1.90990 0.00005 0.00000 0.01224 0.01242 1.92232 D30 1.95112 0.00002 0.00000 0.03593 0.03604 1.98716 D31 -2.71952 -0.00005 0.00000 0.00211 0.00213 -2.71739 D32 0.00540 0.00001 0.00000 0.00429 0.00429 0.00969 D33 -1.04897 -0.00003 0.00000 0.00598 0.00626 -1.04271 D34 -1.00775 -0.00005 0.00000 0.02968 0.02988 -0.97787 D35 0.60479 -0.00013 0.00000 -0.00415 -0.00402 0.60077 D36 -2.95347 -0.00006 0.00000 -0.00196 -0.00186 -2.95533 D37 1.03109 0.00013 0.00000 0.02718 0.02669 1.05778 D38 0.95039 0.00020 0.00000 0.06065 0.06062 1.01101 D39 2.94490 0.00006 0.00000 0.01438 0.01412 2.95902 D40 -0.61084 0.00002 0.00000 0.01529 0.01526 -0.59557 D41 -1.92852 0.00001 0.00000 0.01956 0.01929 -1.90924 D42 -2.00923 0.00007 0.00000 0.05304 0.05322 -1.95601 D43 -0.01471 -0.00006 0.00000 0.00677 0.00672 -0.00800 D44 2.71273 -0.00010 0.00000 0.00767 0.00786 2.72059 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.104032 0.001800 NO RMS Displacement 0.027724 0.001200 NO Predicted change in Energy=-6.483002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.581863 -2.806041 1.787984 2 1 0 7.832099 -3.595135 2.511917 3 1 0 6.556292 -2.843748 1.391455 4 6 0 8.280217 -1.612208 1.792976 5 1 0 7.805485 -0.695940 1.411086 6 1 0 9.093514 -1.453789 2.515781 7 6 0 9.612427 -3.979837 0.421950 8 1 0 10.135808 -4.881534 0.777997 9 6 0 10.303289 -2.764924 0.419723 10 1 0 11.345294 -2.751575 0.777164 11 6 0 9.645781 -1.574703 0.175267 12 1 0 10.159689 -0.618368 0.344616 13 1 0 8.796876 -1.525006 -0.523677 14 6 0 8.251238 -4.024410 0.186143 15 1 0 7.770845 -3.323647 -0.513615 16 1 0 7.693127 -4.954513 0.362559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099712 0.000000 3 H 1.100205 1.856798 0.000000 4 C 1.383099 2.156313 2.156346 0.000000 5 H 2.155130 3.101269 2.484743 1.100344 0.000000 6 H 2.154847 2.485265 3.103802 1.099544 1.858415 7 C 2.714228 2.772277 3.401558 3.043052 3.876520 8 H 3.442439 3.157273 4.164353 3.893829 4.832226 9 C 3.046308 3.342649 3.871751 2.703221 3.391536 10 H 3.897197 4.007929 4.829119 3.424140 4.142190 11 C 2.894272 3.582111 3.554509 2.117347 2.384567 12 H 3.676196 4.356146 4.362644 2.572525 2.585663 13 H 2.908795 3.798823 3.229091 2.375168 2.326696 14 C 2.120939 2.401912 2.391565 2.898530 3.574618 15 H 2.366641 3.038305 2.309704 2.916993 3.257378 16 H 2.580726 2.546951 2.608897 3.682631 4.387194 6 7 8 9 10 6 H 0.000000 7 C 3.321794 0.000000 8 H 3.981923 1.101706 0.000000 9 C 2.752470 1.397608 2.153241 0.000000 10 H 3.126908 2.153516 2.449405 1.101689 0.000000 11 C 2.407826 2.417981 3.396843 1.381558 2.153057 12 H 2.559027 3.406604 4.285205 2.152665 2.478575 13 H 3.054729 2.754184 3.841013 2.167183 3.113052 14 C 3.569978 1.382182 2.153267 2.419045 3.397441 15 H 3.797771 2.167324 3.112608 2.756186 3.843184 16 H 4.341949 2.153424 2.478832 3.407420 4.285226 11 12 13 14 15 11 C 0.000000 12 H 1.098798 0.000000 13 H 1.100741 1.852885 0.000000 14 C 2.818854 3.907483 2.654918 0.000000 15 H 2.654948 3.709673 2.070737 1.100685 0.000000 16 H 3.907820 4.988628 3.710148 1.098955 1.852956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454816 -0.698437 -0.246725 2 1 0 1.304347 -1.259064 -1.180761 3 1 0 1.991504 -1.243375 0.544136 4 6 0 1.455699 0.684603 -0.259382 5 1 0 2.003930 1.241172 0.515492 6 1 0 1.296795 1.226090 -1.203065 7 6 0 -1.259029 -0.689944 -0.291533 8 1 0 -1.850317 -1.209401 -1.062441 9 6 0 -1.247259 0.707612 -0.289247 10 1 0 -1.826821 1.239890 -1.060289 11 6 0 -0.374721 1.408972 0.520366 12 1 0 -0.254802 2.493304 0.389208 13 1 0 -0.087449 1.029601 1.512931 14 6 0 -0.394033 -1.409799 0.510974 15 1 0 -0.098986 -1.041089 1.505211 16 1 0 -0.291045 -2.495166 0.372859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3839138 3.8587489 2.4613362 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 142.2476468733 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000907 0.000533 0.008209 Ang= -0.95 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) = 0.111682952614 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 0.000122776 -0.000169135 -0.000031171 2 1 0.000211668 0.000146598 -0.000046906 3 1 -0.000046740 0.000279914 0.000119104 4 6 -0.000653587 -0.000157172 -0.000333309 5 1 -0.000026683 -0.000011340 0.000073652 6 1 0.000007660 0.000011186 -0.000005864 7 6 -0.000294242 -0.000164003 0.000039443 8 1 -0.000111369 0.000049440 0.000080997 9 6 0.000264475 -0.000578063 -0.000512577 10 1 -0.000070724 0.000028554 -0.000020594 11 6 0.000497683 0.000851862 0.000515584 12 1 0.000016397 0.000117119 -0.000036318 13 1 -0.000026688 0.000274071 0.000116202 14 6 0.000331895 -0.000619118 0.000093060 15 1 -0.000210163 -0.000209097 -0.000134737 16 1 -0.000012356 0.000149184 0.000083432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851862 RMS 0.000272649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728140 RMS 0.000173362 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05322 0.00118 0.00591 0.00637 0.01095 Eigenvalues --- 0.01504 0.01669 0.01749 0.01896 0.02145 Eigenvalues --- 0.02585 0.02660 0.03300 0.03475 0.03618 Eigenvalues --- 0.04150 0.04543 0.04727 0.05023 0.05699 Eigenvalues --- 0.06099 0.06402 0.06640 0.08188 0.09295 Eigenvalues --- 0.12041 0.12407 0.14114 0.33885 0.36170 Eigenvalues --- 0.37640 0.38856 0.39227 0.40952 0.41029 Eigenvalues --- 0.41282 0.41493 0.42163 0.44085 0.74471 Eigenvalues --- 0.75631 0.80934 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52003 -0.48735 -0.24543 0.22453 -0.19628 D7 D35 D40 D31 R9 1 0.16970 0.16601 -0.16319 0.15379 -0.15308 RFO step: Lambda0=1.259753007D-07 Lambda=-6.95271491D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971038 RMS(Int)= 0.00006607 Iteration 2 RMS(Cart)= 0.00007157 RMS(Int)= 0.00002758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07815 -0.00009 0.00000 -0.00020 -0.00020 2.07795 R2 2.07909 0.00000 0.00000 -0.00009 -0.00009 2.07900 R3 2.61368 -0.00004 0.00000 -0.00060 -0.00058 2.61309 R4 4.00799 0.00010 0.00000 0.00000 0.00001 4.00800 R5 4.51940 0.00007 0.00000 0.00229 0.00231 4.52171 R6 2.07935 0.00001 0.00000 -0.00035 -0.00034 2.07901 R7 2.07784 0.00000 0.00000 0.00016 0.00016 2.07800 R8 4.00121 0.00012 0.00000 0.00155 0.00152 4.00272 R9 4.50618 0.00005 0.00000 0.00680 0.00680 4.51298 R10 4.39682 -0.00009 0.00000 -0.02402 -0.02401 4.37281 R11 2.08192 -0.00007 0.00000 0.00035 0.00035 2.08227 R12 2.64110 0.00051 0.00000 0.00040 0.00038 2.64147 R13 2.61195 -0.00011 0.00000 -0.00073 -0.00073 2.61121 R14 2.08189 -0.00007 0.00000 0.00040 0.00040 2.08229 R15 2.61077 0.00073 0.00000 0.00054 0.00053 2.61130 R16 2.07643 0.00010 0.00000 0.00029 0.00029 2.07672 R17 2.08010 0.00001 0.00000 0.00011 0.00012 2.08022 R18 2.07999 0.00004 0.00000 0.00006 0.00006 2.08006 R19 2.07672 -0.00011 0.00000 -0.00016 -0.00016 2.07657 A1 2.00951 0.00020 0.00000 0.00326 0.00324 2.01275 A2 2.09681 -0.00021 0.00000 -0.00230 -0.00230 2.09451 A3 1.58397 -0.00017 0.00000 -0.00276 -0.00272 1.58125 A4 2.09619 -0.00007 0.00000 -0.00259 -0.00258 2.09361 A5 1.91687 0.00037 0.00000 0.00574 0.00570 1.92257 A6 2.09401 0.00027 0.00000 0.00096 0.00099 2.09500 A7 2.09463 -0.00021 0.00000 -0.00106 -0.00105 2.09358 A8 1.91577 0.00010 0.00000 0.00246 0.00238 1.91815 A9 2.01230 -0.00007 0.00000 -0.00035 -0.00038 2.01192 A10 1.59345 -0.00004 0.00000 -0.00459 -0.00456 1.58889 A11 1.37765 0.00002 0.00000 0.00232 0.00226 1.37991 A12 2.06820 -0.00009 0.00000 -0.00298 -0.00295 2.06526 A13 2.09046 -0.00016 0.00000 -0.00323 -0.00320 2.08726 A14 2.11130 0.00023 0.00000 0.00622 0.00616 2.11746 A15 2.06867 -0.00008 0.00000 -0.00360 -0.00357 2.06510 A16 2.11054 0.00019 0.00000 0.00725 0.00717 2.11771 A17 2.09106 -0.00015 0.00000 -0.00430 -0.00427 2.08679 A18 1.72793 -0.00020 0.00000 0.00779 0.00774 1.73567 A19 1.77144 0.00016 0.00000 0.00158 0.00160 1.77304 A20 1.55935 -0.00007 0.00000 -0.00986 -0.00987 1.54947 A21 2.20567 -0.00021 0.00000 0.00613 0.00601 2.21167 A22 1.53112 0.00009 0.00000 0.00693 0.00694 1.53806 A23 2.09434 0.00020 0.00000 0.00087 0.00084 2.09518 A24 2.11564 -0.00003 0.00000 -0.00001 0.00003 2.11567 A25 2.00343 -0.00013 0.00000 -0.00097 -0.00098 2.00245 A26 1.73497 -0.00022 0.00000 0.00253 0.00252 1.73749 A27 1.54747 0.00010 0.00000 -0.00184 -0.00186 1.54561 A28 1.77692 0.00004 0.00000 -0.00207 -0.00206 1.77486 A29 2.20937 -0.00023 0.00000 0.00180 0.00179 2.21116 A30 1.26273 0.00000 0.00000 -0.00469 -0.00469 1.25804 A31 1.54779 0.00008 0.00000 0.00095 0.00096 1.54874 A32 2.11502 0.00012 0.00000 0.00158 0.00158 2.11660 A33 2.09445 0.00006 0.00000 -0.00012 -0.00012 2.09434 A34 2.00341 -0.00015 0.00000 -0.00097 -0.00097 2.00244 D1 -2.68772 0.00009 0.00000 -0.00166 -0.00169 -2.68941 D2 0.00955 0.00002 0.00000 -0.00290 -0.00290 0.00665 D3 1.81796 -0.00006 0.00000 -0.00756 -0.00758 1.81038 D4 0.01289 -0.00004 0.00000 -0.00509 -0.00509 0.00779 D5 2.71015 -0.00010 0.00000 -0.00633 -0.00631 2.70385 D6 -1.76462 -0.00019 0.00000 -0.01099 -0.01098 -1.77561 D7 1.79718 0.00016 0.00000 -0.00093 -0.00096 1.79622 D8 -1.78874 0.00010 0.00000 -0.00216 -0.00217 -1.79091 D9 0.01967 0.00001 0.00000 -0.00683 -0.00685 0.01282 D10 -1.24534 0.00009 0.00000 -0.00356 -0.00356 -1.24890 D11 2.91893 -0.00004 0.00000 -0.00502 -0.00502 2.91391 D12 0.91077 0.00009 0.00000 -0.00348 -0.00347 0.90730 D13 0.89414 -0.00012 0.00000 -0.00586 -0.00586 0.88828 D14 -1.22478 -0.00025 0.00000 -0.00732 -0.00732 -1.23209 D15 3.05025 -0.00012 0.00000 -0.00578 -0.00577 3.04448 D16 -1.57137 -0.00015 0.00000 -0.00780 -0.00779 -1.57916 D17 1.99453 -0.00005 0.00000 -0.00642 -0.00645 1.98808 D18 -0.93011 0.00036 0.00000 0.01973 0.01972 -0.91039 D19 -3.08180 0.00016 0.00000 0.01558 0.01557 -3.06624 D20 1.19102 0.00030 0.00000 0.01861 0.01859 1.20961 D21 1.21089 0.00014 0.00000 0.01717 0.01716 1.22805 D22 -0.94081 -0.00006 0.00000 0.01302 0.01301 -0.92780 D23 -2.95117 0.00008 0.00000 0.01605 0.01603 -2.93514 D24 2.14225 -0.00003 0.00000 0.01134 0.01135 2.15360 D25 -0.00352 0.00008 0.00000 0.00195 0.00195 -0.00157 D26 -2.97273 0.00033 0.00000 0.00675 0.00678 -2.96594 D27 2.96371 -0.00007 0.00000 0.00168 0.00166 2.96537 D28 -0.00550 0.00017 0.00000 0.00649 0.00650 0.00100 D29 1.92232 0.00002 0.00000 0.00779 0.00781 1.93013 D30 1.98716 0.00007 0.00000 0.01173 0.01174 1.99890 D31 -2.71739 0.00002 0.00000 0.00750 0.00750 -2.70989 D32 0.00969 0.00010 0.00000 0.00866 0.00866 0.01835 D33 -1.04271 0.00017 0.00000 0.00802 0.00806 -1.03465 D34 -0.97787 0.00022 0.00000 0.01196 0.01199 -0.96588 D35 0.60077 0.00017 0.00000 0.00773 0.00775 0.60852 D36 -2.95533 0.00024 0.00000 0.00889 0.00891 -2.94642 D37 1.05778 -0.00032 0.00000 -0.01748 -0.01753 1.04025 D38 1.01101 -0.00035 0.00000 -0.02725 -0.02730 0.98371 D39 2.95902 -0.00019 0.00000 -0.01008 -0.01011 2.94891 D40 -0.59557 -0.00011 0.00000 -0.01060 -0.01061 -0.60619 D41 -1.90924 -0.00008 0.00000 -0.01270 -0.01272 -1.92196 D42 -1.95601 -0.00011 0.00000 -0.02247 -0.02249 -1.97850 D43 -0.00800 0.00005 0.00000 -0.00530 -0.00530 -0.01330 D44 2.72059 0.00014 0.00000 -0.00583 -0.00580 2.71479 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.035171 0.001800 NO RMS Displacement 0.009694 0.001200 NO Predicted change in Energy=-3.491189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.580338 -2.805156 1.784851 2 1 0 7.834699 -3.590770 2.510963 3 1 0 6.554367 -2.844046 1.389603 4 6 0 8.273725 -1.608785 1.789124 5 1 0 7.797297 -0.694822 1.404358 6 1 0 9.083627 -1.446188 2.514939 7 6 0 9.611604 -3.980952 0.416726 8 1 0 10.138617 -4.882200 0.769110 9 6 0 10.303933 -2.766649 0.412742 10 1 0 11.348459 -2.759272 0.763598 11 6 0 9.653551 -1.569365 0.182547 12 1 0 10.173233 -0.617679 0.361197 13 1 0 8.803987 -1.506394 -0.514623 14 6 0 8.249588 -4.032013 0.189443 15 1 0 7.760951 -3.338559 -0.511939 16 1 0 7.695870 -4.962526 0.376686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099603 0.000000 3 H 1.100158 1.858573 0.000000 4 C 1.382790 2.154544 2.154455 0.000000 5 H 2.155309 3.100401 2.482792 1.100162 0.000000 6 H 2.153997 2.481747 3.101217 1.099630 1.858113 7 C 2.716672 2.774069 3.403783 3.049683 3.881466 8 H 3.448280 3.163840 4.169644 3.903011 4.839365 9 C 3.049941 3.343474 3.875499 2.712345 3.399852 10 H 3.904331 4.011381 4.835533 3.439376 4.157316 11 C 2.897028 3.579919 3.561844 2.118150 2.388164 12 H 3.678988 4.350805 4.371558 2.574761 2.595998 13 H 2.910615 3.799778 3.236692 2.366201 2.313993 14 C 2.120944 2.399226 2.392786 2.903721 3.580144 15 H 2.364822 3.034301 2.305699 2.924028 3.265404 16 H 2.578861 2.540891 2.610936 3.684627 4.390865 6 7 8 9 10 6 H 0.000000 7 C 3.332609 0.000000 8 H 3.995886 1.101892 0.000000 9 C 2.766224 1.397807 2.151716 0.000000 10 H 3.149737 2.151624 2.443475 1.101902 0.000000 11 C 2.404171 2.423293 3.399150 1.381838 2.150863 12 H 2.551915 3.410295 4.284126 2.153558 2.475784 13 H 3.043035 2.764614 3.850360 2.167507 3.110930 14 C 3.576317 1.381794 2.151107 2.423086 3.398901 15 H 3.806905 2.167950 3.110821 2.765660 3.851335 16 H 4.343113 2.152935 2.475371 3.409571 4.283157 11 12 13 14 15 11 C 0.000000 12 H 1.098950 0.000000 13 H 1.100804 1.852487 0.000000 14 C 2.834748 3.922702 2.679892 0.000000 15 H 2.682218 3.739607 2.108260 1.100719 0.000000 16 H 3.922212 5.001526 3.737273 1.098871 1.852339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448399 -0.710896 -0.247064 2 1 0 1.290796 -1.264856 -1.183770 3 1 0 1.982287 -1.261963 0.541376 4 6 0 1.465774 0.671757 -0.255883 5 1 0 2.019145 1.220469 0.520682 6 1 0 1.315644 1.216720 -1.199102 7 6 0 -1.267824 -0.679957 -0.285540 8 1 0 -1.869527 -1.191740 -1.053783 9 6 0 -1.246055 0.717677 -0.282231 10 1 0 -1.830324 1.251416 -1.049004 11 6 0 -0.360594 1.420721 0.512227 12 1 0 -0.232928 2.502841 0.369364 13 1 0 -0.067470 1.049663 1.506291 14 6 0 -0.405430 -1.413666 0.506484 15 1 0 -0.103183 -1.058293 1.503448 16 1 0 -0.310060 -2.498074 0.356542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728055 3.8555822 2.4479620 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 142.1597626178 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000024 -0.000771 0.004378 Ang= 0.51 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) = 0.111665976113 A.U. after 12 cycles NFock= 11 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 -0.000008709 0.000013351 0.000287009 2 1 0.000001253 -0.000030645 -0.000005616 3 1 -0.000045829 -0.000051666 0.000054711 4 6 0.000028347 -0.000166910 0.000109324 5 1 -0.000044998 0.000009641 -0.000050896 6 1 0.000049188 0.000058491 -0.000008058 7 6 -0.000050989 0.000369080 -0.000080905 8 1 -0.000004583 0.000024805 0.000162064 9 6 -0.000160831 -0.000159798 0.000087501 10 1 0.000028373 -0.000035873 0.000044942 11 6 -0.000243346 -0.000351533 -0.000176635 12 1 0.000063068 -0.000099303 -0.000036251 13 1 -0.000015501 -0.000087671 -0.000051549 14 6 0.000268567 0.000410640 -0.000251707 15 1 0.000120671 0.000101436 -0.000072641 16 1 0.000015319 -0.000004044 -0.000011294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410640 RMS 0.000140859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655711 RMS 0.000115865 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05373 0.00147 0.00553 0.00805 0.01202 Eigenvalues --- 0.01473 0.01680 0.01747 0.01903 0.02170 Eigenvalues --- 0.02576 0.02689 0.03382 0.03498 0.03631 Eigenvalues --- 0.04170 0.04552 0.04726 0.05037 0.05697 Eigenvalues --- 0.06104 0.06405 0.06652 0.08181 0.09349 Eigenvalues --- 0.12038 0.12404 0.14142 0.33906 0.36189 Eigenvalues --- 0.37665 0.38885 0.39230 0.40952 0.41033 Eigenvalues --- 0.41281 0.41494 0.42164 0.44122 0.74507 Eigenvalues --- 0.75666 0.81073 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52216 -0.48487 -0.24575 0.22375 -0.19630 D7 D35 D40 D31 R9 1 0.16790 0.16736 -0.16204 0.15508 -0.15356 RFO step: Lambda0=3.508790480D-13 Lambda=-2.35764924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00763632 RMS(Int)= 0.00004556 Iteration 2 RMS(Cart)= 0.00004753 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07795 0.00002 0.00000 0.00005 0.00005 2.07800 R2 2.07900 -0.00002 0.00000 0.00014 0.00016 2.07916 R3 2.61309 -0.00021 0.00000 0.00026 0.00026 2.61335 R4 4.00800 -0.00003 0.00000 -0.00411 -0.00415 4.00386 R5 4.52171 0.00010 0.00000 -0.00520 -0.00519 4.51652 R6 2.07901 0.00002 0.00000 0.00015 0.00015 2.07916 R7 2.07800 0.00004 0.00000 -0.00007 -0.00007 2.07793 R8 4.00272 -0.00003 0.00000 0.00333 0.00332 4.00605 R9 4.51298 0.00002 0.00000 0.00415 0.00416 4.51713 R10 4.37281 0.00005 0.00000 -0.00295 -0.00295 4.36986 R11 2.08227 0.00003 0.00000 -0.00008 -0.00008 2.08219 R12 2.64147 -0.00066 0.00000 -0.00097 -0.00096 2.64051 R13 2.61121 -0.00029 0.00000 0.00011 0.00011 2.61132 R14 2.08229 0.00004 0.00000 -0.00006 -0.00006 2.08223 R15 2.61130 -0.00029 0.00000 -0.00010 -0.00009 2.61120 R16 2.07672 -0.00006 0.00000 -0.00011 -0.00011 2.07660 R17 2.08022 0.00003 0.00000 -0.00010 -0.00011 2.08011 R18 2.08006 0.00006 0.00000 0.00015 0.00015 2.08020 R19 2.07657 -0.00001 0.00000 0.00003 0.00003 2.07659 A1 2.01275 -0.00001 0.00000 -0.00095 -0.00096 2.01178 A2 2.09451 0.00010 0.00000 0.00058 0.00059 2.09510 A3 1.58125 0.00012 0.00000 0.00573 0.00575 1.58700 A4 2.09361 -0.00006 0.00000 0.00030 0.00031 2.09392 A5 1.92257 -0.00026 0.00000 -0.00456 -0.00463 1.91794 A6 2.09500 -0.00013 0.00000 -0.00157 -0.00156 2.09344 A7 2.09358 0.00012 0.00000 0.00176 0.00176 2.09534 A8 1.91815 -0.00004 0.00000 0.00145 0.00141 1.91956 A9 2.01192 0.00003 0.00000 0.00068 0.00067 2.01259 A10 1.58889 -0.00002 0.00000 -0.00413 -0.00411 1.58478 A11 1.37991 -0.00001 0.00000 0.00301 0.00299 1.38290 A12 2.06526 0.00000 0.00000 0.00127 0.00129 2.06655 A13 2.08726 0.00001 0.00000 0.00103 0.00105 2.08831 A14 2.11746 0.00000 0.00000 -0.00246 -0.00249 2.11497 A15 2.06510 0.00007 0.00000 0.00135 0.00135 2.06645 A16 2.11771 -0.00018 0.00000 -0.00260 -0.00262 2.11509 A17 2.08679 0.00013 0.00000 0.00142 0.00144 2.08823 A18 1.73567 0.00007 0.00000 -0.00126 -0.00125 1.73442 A19 1.77304 -0.00003 0.00000 0.00135 0.00135 1.77440 A20 1.54947 0.00003 0.00000 0.00028 0.00026 1.54974 A21 2.21167 0.00007 0.00000 -0.00219 -0.00220 2.20947 A22 1.53806 0.00001 0.00000 0.00546 0.00547 1.54353 A23 2.09518 -0.00011 0.00000 -0.00105 -0.00104 2.09414 A24 2.11567 0.00002 0.00000 0.00083 0.00082 2.11650 A25 2.00245 0.00007 0.00000 0.00017 0.00016 2.00262 A26 1.73749 0.00009 0.00000 -0.00331 -0.00332 1.73418 A27 1.54561 0.00007 0.00000 0.00648 0.00647 1.55207 A28 1.77486 -0.00010 0.00000 -0.00160 -0.00159 1.77326 A29 2.21116 0.00008 0.00000 -0.00151 -0.00160 2.20955 A30 1.25804 0.00010 0.00000 0.01200 0.01202 1.27006 A31 1.54874 -0.00007 0.00000 -0.00780 -0.00779 1.54096 A32 2.11660 -0.00003 0.00000 -0.00062 -0.00061 2.11598 A33 2.09434 -0.00006 0.00000 -0.00035 -0.00035 2.09398 A34 2.00244 0.00007 0.00000 0.00050 0.00049 2.00293 D1 -2.68941 -0.00008 0.00000 -0.00943 -0.00945 -2.69886 D2 0.00665 -0.00002 0.00000 -0.00706 -0.00706 -0.00041 D3 1.81038 -0.00001 0.00000 -0.01039 -0.01039 1.79999 D4 0.00779 0.00001 0.00000 -0.00985 -0.00985 -0.00206 D5 2.70385 0.00007 0.00000 -0.00748 -0.00746 2.69639 D6 -1.77561 0.00008 0.00000 -0.01081 -0.01079 -1.78640 D7 1.79622 -0.00010 0.00000 -0.01387 -0.01387 1.78235 D8 -1.79091 -0.00005 0.00000 -0.01150 -0.01148 -1.80239 D9 0.01282 -0.00004 0.00000 -0.01483 -0.01482 -0.00199 D10 -1.24890 0.00003 0.00000 0.01619 0.01619 -1.23272 D11 2.91391 0.00004 0.00000 0.01588 0.01588 2.92979 D12 0.90730 -0.00004 0.00000 0.01408 0.01409 0.92138 D13 0.88828 0.00013 0.00000 0.01823 0.01822 0.90650 D14 -1.23209 0.00014 0.00000 0.01792 0.01792 -1.21418 D15 3.04448 0.00006 0.00000 0.01612 0.01612 3.06060 D16 -1.57916 0.00005 0.00000 -0.00476 -0.00474 -1.58390 D17 1.98808 -0.00002 0.00000 -0.00733 -0.00732 1.98076 D18 -0.91039 -0.00014 0.00000 0.00781 0.00782 -0.90257 D19 -3.06624 -0.00004 0.00000 0.00893 0.00893 -3.05731 D20 1.20961 -0.00011 0.00000 0.00860 0.00861 1.21822 D21 1.22805 -0.00003 0.00000 0.00828 0.00829 1.23634 D22 -0.92780 0.00007 0.00000 0.00940 0.00940 -0.91840 D23 -2.93514 0.00000 0.00000 0.00907 0.00907 -2.92606 D24 2.15360 0.00004 0.00000 0.00962 0.00962 2.16322 D25 -0.00157 0.00001 0.00000 0.00255 0.00254 0.00097 D26 -2.96594 -0.00009 0.00000 0.00130 0.00129 -2.96465 D27 2.96537 0.00007 0.00000 0.00166 0.00163 2.96701 D28 0.00100 -0.00003 0.00000 0.00040 0.00038 0.00138 D29 1.93013 -0.00014 0.00000 -0.01086 -0.01086 1.91927 D30 1.99890 -0.00016 0.00000 -0.02061 -0.02062 1.97827 D31 -2.70989 -0.00001 0.00000 -0.00534 -0.00536 -2.71525 D32 0.01835 -0.00006 0.00000 -0.00656 -0.00656 0.01179 D33 -1.03465 -0.00020 0.00000 -0.00998 -0.00995 -1.04460 D34 -0.96588 -0.00022 0.00000 -0.01973 -0.01972 -0.98560 D35 0.60852 -0.00006 0.00000 -0.00446 -0.00445 0.60406 D36 -2.94642 -0.00012 0.00000 -0.00567 -0.00566 -2.95208 D37 1.04025 0.00015 0.00000 0.00080 0.00078 1.04103 D38 0.98371 0.00015 0.00000 -0.00417 -0.00418 0.97953 D39 2.94891 0.00012 0.00000 0.00120 0.00120 2.95011 D40 -0.60619 0.00007 0.00000 0.00108 0.00107 -0.60512 D41 -1.92196 0.00007 0.00000 -0.00045 -0.00047 -1.92243 D42 -1.97850 0.00006 0.00000 -0.00542 -0.00543 -1.98393 D43 -0.01330 0.00003 0.00000 -0.00005 -0.00006 -0.01335 D44 2.71479 -0.00002 0.00000 -0.00018 -0.00018 2.71460 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.025415 0.001800 NO RMS Displacement 0.007648 0.001200 NO Predicted change in Energy=-1.185021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.584366 -2.810178 1.790111 2 1 0 7.848148 -3.593348 2.515540 3 1 0 6.555472 -2.855871 1.403045 4 6 0 8.271062 -1.609794 1.786916 5 1 0 7.788303 -0.701939 1.395413 6 1 0 9.081291 -1.436932 2.509933 7 6 0 9.609398 -3.980181 0.418475 8 1 0 10.131248 -4.882949 0.774502 9 6 0 10.304662 -2.768139 0.415637 10 1 0 11.348421 -2.761889 0.768681 11 6 0 9.655098 -1.571209 0.181622 12 1 0 10.175540 -0.619914 0.359777 13 1 0 8.807096 -1.508538 -0.517385 14 6 0 8.248010 -4.024537 0.185739 15 1 0 7.765653 -3.326132 -0.515199 16 1 0 7.690078 -4.953827 0.366520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099629 0.000000 3 H 1.100242 1.858099 0.000000 4 C 1.382926 2.155049 2.154835 0.000000 5 H 2.154542 3.101373 2.481805 1.100242 0.000000 6 H 2.155164 2.484110 3.101347 1.099593 1.858544 7 C 2.711280 2.765741 3.399988 3.046720 3.875263 8 H 3.437214 3.147512 4.158159 3.898565 4.832780 9 C 3.048106 3.335419 3.878027 2.712507 3.400177 10 H 3.900482 3.999344 4.835661 3.440096 4.160604 11 C 2.900036 3.577889 3.570702 2.119909 2.390365 12 H 3.682023 4.348032 4.380959 2.577523 2.603491 13 H 2.917853 3.803242 3.251640 2.367992 2.312431 14 C 2.118749 2.402871 2.390042 2.897461 3.565712 15 H 2.369288 3.043615 2.316321 2.915645 3.246127 16 H 2.575464 2.548368 2.600603 3.679351 4.375708 6 7 8 9 10 6 H 0.000000 7 C 3.334847 0.000000 8 H 3.998645 1.101849 0.000000 9 C 2.766735 1.397299 2.152040 0.000000 10 H 3.150770 2.151995 2.445494 1.101868 0.000000 11 C 2.401732 2.421020 3.397918 1.381788 2.151674 12 H 2.547169 3.408131 4.283390 2.152828 2.476068 13 H 3.040553 2.761982 3.848246 2.167909 3.111782 14 C 3.576582 1.381851 2.151766 2.420993 3.398037 15 H 3.801500 2.167700 3.111759 2.761228 3.847460 16 H 4.347211 2.152783 2.476041 3.408180 4.283666 11 12 13 14 15 11 C 0.000000 12 H 1.098891 0.000000 13 H 1.100748 1.852486 0.000000 14 C 2.828204 3.916264 2.671556 0.000000 15 H 2.671201 3.727835 2.094816 1.100797 0.000000 16 H 3.916324 4.996035 3.728141 1.098885 1.852710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461668 -0.680631 -0.252700 2 1 0 1.311047 -1.231588 -1.192350 3 1 0 2.010576 -1.226637 0.529035 4 6 0 1.450889 0.702253 -0.251638 5 1 0 1.989772 1.255079 0.532276 6 1 0 1.292097 1.252449 -1.190347 7 6 0 -1.249258 -0.708598 -0.286458 8 1 0 -1.833514 -1.237879 -1.056249 9 6 0 -1.261359 0.688649 -0.286570 10 1 0 -1.855483 1.207516 -1.055925 11 6 0 -0.395361 1.411746 0.511249 12 1 0 -0.292824 2.496431 0.368051 13 1 0 -0.097181 1.048230 1.506533 14 6 0 -0.371868 -1.416360 0.512773 15 1 0 -0.080988 -1.046523 1.507943 16 1 0 -0.251763 -2.499435 0.371097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774769 3.8573391 2.4537348 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 142.1982287877 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000449 0.000339 -0.011202 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655446629 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000060913 0.000034508 -0.000067696 2 1 0.000032749 0.000022787 -0.000004502 3 1 -0.000013225 -0.000001885 0.000010610 4 6 -0.000036308 -0.000007294 -0.000043821 5 1 0.000012993 0.000046539 0.000091788 6 1 -0.000033099 -0.000019324 0.000017312 7 6 -0.000004504 -0.000164036 -0.000111152 8 1 -0.000012347 0.000012911 0.000028781 9 6 0.000129297 0.000096778 0.000018747 10 1 -0.000028470 0.000010814 0.000060737 11 6 0.000002759 0.000073060 -0.000039334 12 1 -0.000012411 0.000011202 -0.000006909 13 1 0.000005561 -0.000023370 -0.000019519 14 6 -0.000055989 -0.000086719 0.000040675 15 1 -0.000012907 -0.000004276 0.000045158 16 1 -0.000035011 -0.000001696 -0.000020877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164036 RMS 0.000050634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200854 RMS 0.000031799 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05436 0.00114 0.00702 0.00818 0.01209 Eigenvalues --- 0.01487 0.01685 0.01748 0.01900 0.02173 Eigenvalues --- 0.02572 0.02712 0.03372 0.03490 0.03628 Eigenvalues --- 0.04153 0.04546 0.04734 0.05058 0.05708 Eigenvalues --- 0.06113 0.06412 0.06674 0.08180 0.09478 Eigenvalues --- 0.12039 0.12407 0.14149 0.33923 0.36147 Eigenvalues --- 0.37678 0.38913 0.39233 0.40952 0.41034 Eigenvalues --- 0.41281 0.41494 0.42165 0.44142 0.74513 Eigenvalues --- 0.75654 0.81239 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52309 -0.48349 -0.24624 0.22399 -0.19586 D35 D7 D40 D31 R9 1 0.16926 0.16718 -0.16038 0.15693 -0.15245 RFO step: Lambda0=4.672800296D-09 Lambda=-1.76787950D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116593 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 -0.00001 0.00000 0.00003 0.00003 2.07803 R2 2.07916 0.00003 0.00000 -0.00005 -0.00005 2.07910 R3 2.61335 -0.00002 0.00000 0.00001 0.00001 2.61337 R4 4.00386 0.00001 0.00000 0.00032 0.00032 4.00418 R5 4.51652 -0.00003 0.00000 0.00068 0.00068 4.51720 R6 2.07916 0.00000 0.00000 -0.00003 -0.00003 2.07912 R7 2.07793 -0.00002 0.00000 0.00007 0.00007 2.07800 R8 4.00605 0.00001 0.00000 -0.00041 -0.00041 4.00564 R9 4.51713 0.00000 0.00000 0.00235 0.00235 4.51948 R10 4.36986 0.00004 0.00000 0.00620 0.00620 4.37606 R11 2.08219 -0.00001 0.00000 -0.00002 -0.00002 2.08217 R12 2.64051 0.00020 0.00000 0.00039 0.00039 2.64091 R13 2.61132 0.00006 0.00000 0.00006 0.00006 2.61138 R14 2.08223 -0.00001 0.00000 -0.00005 -0.00005 2.08218 R15 2.61120 0.00008 0.00000 0.00010 0.00010 2.61130 R16 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07657 R17 2.08011 0.00000 0.00000 0.00004 0.00004 2.08016 R18 2.08020 -0.00003 0.00000 -0.00007 -0.00007 2.08014 R19 2.07659 0.00002 0.00000 0.00001 0.00001 2.07660 A1 2.01178 0.00000 0.00000 0.00023 0.00023 2.01201 A2 2.09510 -0.00003 0.00000 -0.00071 -0.00071 2.09439 A3 1.58700 -0.00004 0.00000 -0.00084 -0.00084 1.58617 A4 2.09392 0.00002 0.00000 0.00031 0.00031 2.09423 A5 1.91794 0.00008 0.00000 0.00100 0.00100 1.91894 A6 2.09344 0.00004 0.00000 0.00090 0.00090 2.09434 A7 2.09534 -0.00003 0.00000 -0.00075 -0.00075 2.09459 A8 1.91956 0.00000 0.00000 -0.00069 -0.00069 1.91887 A9 2.01259 -0.00002 0.00000 -0.00064 -0.00064 2.01196 A10 1.58478 0.00001 0.00000 0.00034 0.00034 1.58512 A11 1.38290 -0.00001 0.00000 -0.00172 -0.00172 1.38118 A12 2.06655 0.00000 0.00000 -0.00027 -0.00027 2.06628 A13 2.08831 0.00000 0.00000 -0.00022 -0.00022 2.08809 A14 2.11497 0.00000 0.00000 0.00018 0.00018 2.11515 A15 2.06645 0.00000 0.00000 -0.00019 -0.00019 2.06626 A16 2.11509 0.00002 0.00000 0.00012 0.00012 2.11520 A17 2.08823 -0.00002 0.00000 -0.00006 -0.00006 2.08817 A18 1.73442 -0.00003 0.00000 -0.00055 -0.00055 1.73387 A19 1.77440 0.00001 0.00000 -0.00074 -0.00075 1.77365 A20 1.54974 0.00001 0.00000 0.00130 0.00130 1.55103 A21 2.20947 -0.00003 0.00000 -0.00073 -0.00073 2.20874 A22 1.54353 -0.00001 0.00000 -0.00106 -0.00106 1.54247 A23 2.09414 0.00001 0.00000 0.00017 0.00017 2.09431 A24 2.11650 0.00000 0.00000 -0.00031 -0.00031 2.11618 A25 2.00262 -0.00001 0.00000 0.00016 0.00016 2.00278 A26 1.73418 -0.00004 0.00000 -0.00026 -0.00026 1.73391 A27 1.55207 -0.00002 0.00000 -0.00118 -0.00118 1.55089 A28 1.77326 0.00003 0.00000 0.00096 0.00096 1.77422 A29 2.20955 -0.00003 0.00000 -0.00032 -0.00032 2.20923 A30 1.27006 -0.00002 0.00000 -0.00077 -0.00077 1.26929 A31 1.54096 0.00001 0.00000 0.00041 0.00041 1.54136 A32 2.11598 0.00001 0.00000 0.00007 0.00007 2.11605 A33 2.09398 0.00002 0.00000 0.00048 0.00048 2.09446 A34 2.00293 -0.00002 0.00000 -0.00038 -0.00038 2.00256 D1 -2.69886 0.00002 0.00000 0.00077 0.00077 -2.69808 D2 -0.00041 0.00000 0.00000 -0.00064 -0.00064 -0.00106 D3 1.79999 0.00000 0.00000 -0.00107 -0.00107 1.79892 D4 -0.00206 -0.00001 0.00000 0.00041 0.00041 -0.00165 D5 2.69639 -0.00003 0.00000 -0.00101 -0.00101 2.69538 D6 -1.78640 -0.00003 0.00000 -0.00143 -0.00143 -1.78783 D7 1.78235 0.00002 0.00000 0.00151 0.00151 1.78386 D8 -1.80239 0.00000 0.00000 0.00009 0.00009 -1.80230 D9 -0.00199 0.00000 0.00000 -0.00033 -0.00033 -0.00232 D10 -1.23272 0.00002 0.00000 0.00076 0.00076 -1.23195 D11 2.92979 0.00001 0.00000 0.00093 0.00093 2.93072 D12 0.92138 0.00004 0.00000 0.00150 0.00150 0.92289 D13 0.90650 -0.00001 0.00000 -0.00013 -0.00013 0.90637 D14 -1.21418 -0.00001 0.00000 0.00004 0.00004 -1.21414 D15 3.06060 0.00001 0.00000 0.00061 0.00061 3.06121 D16 -1.58390 -0.00001 0.00000 -0.00023 -0.00023 -1.58413 D17 1.98076 0.00002 0.00000 0.00118 0.00118 1.98194 D18 -0.90257 0.00001 0.00000 -0.00011 -0.00011 -0.90268 D19 -3.05731 0.00001 0.00000 0.00016 0.00016 -3.05715 D20 1.21822 0.00002 0.00000 -0.00023 -0.00023 1.21799 D21 1.23634 -0.00001 0.00000 -0.00096 -0.00096 1.23538 D22 -0.91840 -0.00002 0.00000 -0.00069 -0.00069 -0.91909 D23 -2.92606 -0.00001 0.00000 -0.00108 -0.00108 -2.92714 D24 2.16322 -0.00003 0.00000 -0.00104 -0.00104 2.16218 D25 0.00097 0.00000 0.00000 -0.00184 -0.00184 -0.00087 D26 -2.96465 0.00003 0.00000 -0.00100 -0.00100 -2.96565 D27 2.96701 -0.00004 0.00000 -0.00381 -0.00381 2.96319 D28 0.00138 -0.00001 0.00000 -0.00298 -0.00298 -0.00160 D29 1.91927 0.00001 0.00000 0.00022 0.00022 1.91949 D30 1.97827 0.00000 0.00000 -0.00011 -0.00011 1.97816 D31 -2.71525 -0.00004 0.00000 -0.00133 -0.00133 -2.71658 D32 0.01179 -0.00001 0.00000 -0.00094 -0.00094 0.01085 D33 -1.04460 0.00005 0.00000 0.00223 0.00223 -1.04238 D34 -0.98560 0.00004 0.00000 0.00189 0.00189 -0.98371 D35 0.60406 0.00000 0.00000 0.00067 0.00067 0.60474 D36 -2.95208 0.00003 0.00000 0.00106 0.00106 -2.95102 D37 1.04103 -0.00001 0.00000 0.00232 0.00232 1.04335 D38 0.97953 0.00001 0.00000 0.00328 0.00328 0.98281 D39 2.95011 -0.00001 0.00000 0.00111 0.00111 2.95122 D40 -0.60512 0.00000 0.00000 0.00118 0.00118 -0.60393 D41 -1.92243 0.00002 0.00000 0.00318 0.00318 -1.91925 D42 -1.98393 0.00004 0.00000 0.00414 0.00414 -1.97979 D43 -0.01335 0.00001 0.00000 0.00197 0.00197 -0.01138 D44 2.71460 0.00003 0.00000 0.00204 0.00204 2.71665 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006948 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-8.816338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.585114 -2.809857 1.789624 2 1 0 7.850404 -3.592850 2.514720 3 1 0 6.555820 -2.856081 1.403766 4 6 0 8.271255 -1.609146 1.786529 5 1 0 7.788321 -0.700646 1.396790 6 1 0 9.081487 -1.436820 2.509725 7 6 0 9.609266 -3.980569 0.417515 8 1 0 10.131207 -4.883234 0.773634 9 6 0 10.304242 -2.768120 0.416337 10 1 0 11.346961 -2.761643 0.772358 11 6 0 9.654896 -1.571240 0.181162 12 1 0 10.174951 -0.619794 0.359542 13 1 0 8.807664 -1.509173 -0.518869 14 6 0 8.247754 -4.025232 0.185381 15 1 0 7.764744 -3.326399 -0.514627 16 1 0 7.689759 -4.954571 0.365741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099646 0.000000 3 H 1.100213 1.858224 0.000000 4 C 1.382933 2.154637 2.155010 0.000000 5 H 2.155083 3.101365 2.482944 1.100224 0.000000 6 H 2.154740 2.482751 3.101038 1.099629 1.858185 7 C 2.711170 2.764452 3.400102 3.047642 3.877205 8 H 3.437109 3.146194 4.158101 3.899363 4.834406 9 C 3.046525 3.332373 3.877295 2.711767 3.400822 10 H 3.897262 3.994076 4.833490 3.437552 4.159513 11 C 2.899193 3.576114 3.570693 2.119694 2.391607 12 H 3.680865 4.345960 4.380581 2.576658 2.603540 13 H 2.918141 3.802725 3.252920 2.369090 2.315712 14 C 2.118921 2.402221 2.390401 2.898568 3.568118 15 H 2.368261 3.042249 2.315800 2.915618 3.247869 16 H 2.576469 2.549157 2.601340 3.680848 4.378202 6 7 8 9 10 6 H 0.000000 7 C 3.335649 0.000000 8 H 3.999212 1.101838 0.000000 9 C 2.765820 1.397507 2.152048 0.000000 10 H 3.147376 2.152041 2.445242 1.101842 0.000000 11 C 2.401889 2.421325 3.398118 1.381839 2.151665 12 H 2.546857 3.408544 4.283726 2.152962 2.476196 13 H 3.041807 2.761735 3.847937 2.167788 3.111910 14 C 3.577368 1.381881 2.151651 2.421325 3.397982 15 H 3.801450 2.167738 3.111832 2.761778 3.848059 16 H 4.348349 2.153107 2.476315 3.408614 4.283620 11 12 13 14 15 11 C 0.000000 12 H 1.098875 0.000000 13 H 1.100771 1.852586 0.000000 14 C 2.828806 3.916813 2.672082 0.000000 15 H 2.671587 3.728134 2.095236 1.100762 0.000000 16 H 3.916984 4.996650 3.728675 1.098890 1.852461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455518 -0.691791 -0.252862 2 1 0 1.299212 -1.240369 -1.192995 3 1 0 2.000638 -1.243105 0.527757 4 6 0 1.456611 0.691141 -0.251214 5 1 0 2.001283 1.239836 0.531576 6 1 0 1.302186 1.242379 -1.190083 7 6 0 -1.255440 -0.698710 -0.286050 8 1 0 -1.843952 -1.222890 -1.056073 9 6 0 -1.254909 0.698797 -0.287009 10 1 0 -1.842365 1.222351 -1.058271 11 6 0 -0.383843 1.414684 0.511883 12 1 0 -0.272000 2.498471 0.368970 13 1 0 -0.090012 1.048369 1.507459 14 6 0 -0.383588 -1.414121 0.512484 15 1 0 -0.088574 -1.046866 1.507354 16 1 0 -0.272501 -2.498178 0.370922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761469 3.8581699 2.4538423 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 142.1973127893 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000131 0.000013 0.004046 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654816831 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000002657 0.000046648 0.000037374 2 1 -0.000010592 -0.000000459 0.000002888 3 1 -0.000003085 -0.000003415 -0.000011729 4 6 0.000004957 -0.000035362 -0.000009576 5 1 0.000006358 -0.000018623 -0.000002705 6 1 0.000006208 -0.000004628 -0.000001839 7 6 -0.000015225 0.000024284 0.000072086 8 1 0.000005900 -0.000004888 0.000001207 9 6 -0.000027302 -0.000016953 -0.000038070 10 1 0.000007120 -0.000002303 -0.000011086 11 6 -0.000017195 -0.000016849 0.000019991 12 1 -0.000004734 0.000010367 -0.000008642 13 1 0.000003412 -0.000003386 0.000017139 14 6 0.000035127 0.000019443 -0.000060581 15 1 -0.000003279 0.000005533 -0.000016881 16 1 0.000009674 0.000000592 0.000010423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072086 RMS 0.000021279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044773 RMS 0.000010262 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05491 0.00161 0.00739 0.00915 0.01194 Eigenvalues --- 0.01462 0.01690 0.01855 0.01916 0.02177 Eigenvalues --- 0.02569 0.02727 0.03376 0.03507 0.03700 Eigenvalues --- 0.04146 0.04541 0.04732 0.05070 0.05719 Eigenvalues --- 0.06121 0.06413 0.06687 0.08175 0.09551 Eigenvalues --- 0.12037 0.12403 0.14154 0.33913 0.36148 Eigenvalues --- 0.37671 0.38975 0.39233 0.40953 0.41037 Eigenvalues --- 0.41281 0.41493 0.42166 0.44169 0.74511 Eigenvalues --- 0.75647 0.81358 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52419 -0.48180 -0.24563 0.22361 -0.19409 D35 D7 D31 D40 R9 1 0.17039 0.16566 0.15996 -0.15956 -0.15317 RFO step: Lambda0=7.844974878D-10 Lambda=-3.72497812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124008 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R2 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 R3 2.61337 -0.00004 0.00000 -0.00001 -0.00001 2.61336 R4 4.00418 0.00001 0.00000 0.00065 0.00065 4.00483 R5 4.51720 0.00001 0.00000 0.00094 0.00094 4.51814 R6 2.07912 -0.00001 0.00000 0.00001 0.00001 2.07913 R7 2.07800 0.00000 0.00000 0.00001 0.00001 2.07800 R8 4.00564 -0.00001 0.00000 -0.00065 -0.00065 4.00499 R9 4.51948 -0.00001 0.00000 -0.00103 -0.00103 4.51846 R10 4.37606 -0.00001 0.00000 0.00076 0.00076 4.37682 R11 2.08217 0.00001 0.00000 0.00000 0.00000 2.08217 R12 2.64091 -0.00004 0.00000 -0.00009 -0.00009 2.64081 R13 2.61138 -0.00002 0.00000 -0.00002 -0.00002 2.61135 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.61130 -0.00002 0.00000 0.00002 0.00002 2.61132 R16 2.07657 0.00001 0.00000 0.00003 0.00003 2.07660 R17 2.08016 -0.00001 0.00000 0.00000 0.00000 2.08015 R18 2.08014 0.00002 0.00000 0.00001 0.00001 2.08015 R19 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07658 A1 2.01201 0.00000 0.00000 -0.00003 -0.00003 2.01198 A2 2.09439 0.00001 0.00000 0.00018 0.00018 2.09457 A3 1.58617 0.00000 0.00000 -0.00049 -0.00049 1.58568 A4 2.09423 0.00000 0.00000 0.00003 0.00003 2.09426 A5 1.91894 -0.00001 0.00000 -0.00013 -0.00013 1.91881 A6 2.09434 -0.00001 0.00000 -0.00016 -0.00016 2.09418 A7 2.09459 0.00001 0.00000 -0.00004 -0.00004 2.09455 A8 1.91887 0.00000 0.00000 -0.00005 -0.00005 1.91882 A9 2.01196 0.00000 0.00000 0.00006 0.00006 2.01202 A10 1.58512 0.00000 0.00000 0.00062 0.00062 1.58575 A11 1.38118 0.00000 0.00000 -0.00056 -0.00056 1.38062 A12 2.06628 0.00000 0.00000 0.00009 0.00009 2.06637 A13 2.08809 0.00001 0.00000 0.00013 0.00013 2.08823 A14 2.11515 -0.00001 0.00000 -0.00012 -0.00012 2.11503 A15 2.06626 0.00000 0.00000 0.00008 0.00008 2.06634 A16 2.11520 0.00000 0.00000 -0.00014 -0.00014 2.11506 A17 2.08817 0.00000 0.00000 0.00001 0.00001 2.08818 A18 1.73387 0.00000 0.00000 -0.00013 -0.00013 1.73374 A19 1.77365 0.00000 0.00000 0.00021 0.00021 1.77386 A20 1.55103 0.00000 0.00000 0.00007 0.00007 1.55111 A21 2.20874 0.00000 0.00000 0.00011 0.00011 2.20885 A22 1.54247 0.00000 0.00000 -0.00076 -0.00076 1.54170 A23 2.09431 0.00000 0.00000 0.00014 0.00014 2.09445 A24 2.11618 0.00000 0.00000 -0.00007 -0.00007 2.11611 A25 2.00278 0.00000 0.00000 -0.00014 -0.00014 2.00264 A26 1.73391 0.00000 0.00000 -0.00006 -0.00006 1.73385 A27 1.55089 0.00001 0.00000 0.00026 0.00026 1.55115 A28 1.77422 -0.00001 0.00000 -0.00029 -0.00029 1.77393 A29 2.20923 0.00000 0.00000 -0.00027 -0.00027 2.20896 A30 1.26929 0.00001 0.00000 -0.00043 -0.00043 1.26886 A31 1.54136 0.00000 0.00000 0.00060 0.00060 1.54197 A32 2.11605 0.00000 0.00000 0.00010 0.00010 2.11615 A33 2.09446 -0.00001 0.00000 -0.00016 -0.00016 2.09431 A34 2.00256 0.00000 0.00000 0.00011 0.00011 2.00267 D1 -2.69808 0.00000 0.00000 0.00160 0.00160 -2.69648 D2 -0.00106 0.00000 0.00000 0.00128 0.00128 0.00023 D3 1.79892 0.00001 0.00000 0.00202 0.00202 1.80094 D4 -0.00165 0.00001 0.00000 0.00204 0.00204 0.00039 D5 2.69538 0.00001 0.00000 0.00172 0.00172 2.69710 D6 -1.78783 0.00002 0.00000 0.00246 0.00246 -1.78538 D7 1.78386 0.00000 0.00000 0.00221 0.00221 1.78608 D8 -1.80230 0.00000 0.00000 0.00190 0.00190 -1.80040 D9 -0.00232 0.00001 0.00000 0.00263 0.00263 0.00031 D10 -1.23195 0.00000 0.00000 -0.00178 -0.00178 -1.23374 D11 2.93072 0.00000 0.00000 -0.00192 -0.00192 2.92880 D12 0.92289 -0.00001 0.00000 -0.00207 -0.00207 0.92082 D13 0.90637 0.00001 0.00000 -0.00183 -0.00183 0.90454 D14 -1.21414 0.00000 0.00000 -0.00198 -0.00198 -1.21611 D15 3.06121 0.00000 0.00000 -0.00212 -0.00212 3.05909 D16 -1.58413 0.00000 0.00000 0.00090 0.00090 -1.58322 D17 1.98194 0.00000 0.00000 0.00123 0.00123 1.98317 D18 -0.90268 -0.00001 0.00000 -0.00235 -0.00235 -0.90503 D19 -3.05715 -0.00001 0.00000 -0.00253 -0.00253 -3.05968 D20 1.21799 -0.00001 0.00000 -0.00242 -0.00242 1.21556 D21 1.23538 0.00000 0.00000 -0.00213 -0.00213 1.23325 D22 -0.91909 -0.00001 0.00000 -0.00231 -0.00231 -0.92140 D23 -2.92714 0.00000 0.00000 -0.00220 -0.00220 -2.92934 D24 2.16218 0.00000 0.00000 -0.00207 -0.00207 2.16011 D25 -0.00087 0.00000 0.00000 0.00075 0.00075 -0.00011 D26 -2.96565 0.00000 0.00000 0.00105 0.00105 -2.96460 D27 2.96319 0.00002 0.00000 0.00142 0.00142 2.96461 D28 -0.00160 0.00002 0.00000 0.00172 0.00172 0.00012 D29 1.91949 -0.00001 0.00000 -0.00014 -0.00014 1.91935 D30 1.97816 -0.00001 0.00000 0.00083 0.00083 1.97899 D31 -2.71658 0.00001 0.00000 0.00014 0.00014 -2.71643 D32 0.01085 0.00001 0.00000 0.00031 0.00031 0.01116 D33 -1.04238 -0.00002 0.00000 -0.00081 -0.00081 -1.04319 D34 -0.98371 -0.00002 0.00000 0.00016 0.00016 -0.98355 D35 0.60474 -0.00001 0.00000 -0.00052 -0.00052 0.60421 D36 -2.95102 -0.00001 0.00000 -0.00036 -0.00036 -2.95138 D37 1.04335 0.00000 0.00000 -0.00028 -0.00028 1.04307 D38 0.98281 0.00000 0.00000 0.00088 0.00088 0.98369 D39 2.95122 0.00000 0.00000 -0.00005 -0.00005 2.95117 D40 -0.60393 0.00000 0.00000 -0.00027 -0.00027 -0.60420 D41 -1.91925 0.00000 0.00000 0.00002 0.00002 -1.91923 D42 -1.97979 0.00000 0.00000 0.00118 0.00118 -1.97861 D43 -0.01138 0.00000 0.00000 0.00025 0.00025 -0.01114 D44 2.71665 0.00000 0.00000 0.00003 0.00003 2.71668 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004605 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-1.858525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.584462 -2.809414 1.789168 2 1 0 7.847967 -3.593136 2.514122 3 1 0 6.555611 -2.854313 1.401980 4 6 0 8.272108 -1.609567 1.787168 5 1 0 7.789987 -0.700087 1.398703 6 1 0 9.082698 -1.439039 2.510394 7 6 0 9.609552 -3.980387 0.418226 8 1 0 10.131646 -4.882669 0.775094 9 6 0 10.304221 -2.767820 0.415921 10 1 0 11.347200 -2.760830 0.771172 11 6 0 9.654192 -1.571263 0.180925 12 1 0 10.173932 -0.619463 0.358420 13 1 0 8.806406 -1.509812 -0.518485 14 6 0 8.248178 -4.025480 0.185439 15 1 0 7.765284 -3.327266 -0.515271 16 1 0 7.690401 -4.954832 0.366351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099642 0.000000 3 H 1.100211 1.858199 0.000000 4 C 1.382930 2.154739 2.155023 0.000000 5 H 2.154986 3.101169 2.482818 1.100227 0.000000 6 H 2.154718 2.482883 3.101250 1.099633 1.858227 7 C 2.711393 2.765127 3.400349 3.046892 3.877180 8 H 3.437278 3.146792 4.158754 3.898124 4.833864 9 C 3.047069 3.334183 3.877095 2.711337 3.400405 10 H 3.898318 3.996904 4.833838 3.437128 4.158632 11 C 2.898836 3.576902 3.569089 2.119349 2.391065 12 H 3.680799 4.347401 4.379020 2.576541 2.602284 13 H 2.916741 3.802046 3.249915 2.368853 2.316112 14 C 2.119265 2.402053 2.390897 2.898749 3.569340 15 H 2.368820 3.042162 2.315782 2.916948 3.250535 16 H 2.576520 2.547934 2.602395 3.680748 4.379330 6 7 8 9 10 6 H 0.000000 7 C 3.333646 0.000000 8 H 3.996267 1.101839 0.000000 9 C 2.764886 1.397458 2.152063 0.000000 10 H 3.146426 2.152049 2.445361 1.101843 0.000000 11 C 2.402190 2.421195 3.398001 1.381850 2.151683 12 H 2.548233 3.408506 4.283729 2.153072 2.476363 13 H 3.042279 2.761560 3.847827 2.167752 3.111896 14 C 3.576524 1.381869 2.151724 2.421186 3.397994 15 H 3.802057 2.167789 3.111911 2.761576 3.847845 16 H 4.346978 2.152992 2.476279 3.408451 4.283656 11 12 13 14 15 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.100768 1.852514 0.000000 14 C 2.828441 3.916555 2.671276 0.000000 15 H 2.671369 3.727884 2.094537 1.100766 0.000000 16 H 3.916555 4.996340 3.727810 1.098881 1.852522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456347 -0.690942 -0.251952 2 1 0 1.301330 -1.241169 -1.191331 3 1 0 2.001302 -1.240538 0.529989 4 6 0 1.455730 0.691988 -0.252200 5 1 0 2.000532 1.242280 0.529381 6 1 0 1.300008 1.241714 -1.191744 7 6 0 -1.254811 -0.699172 -0.286725 8 1 0 -1.842559 -1.223314 -1.057359 9 6 0 -1.255382 0.698286 -0.286612 10 1 0 -1.843480 1.222047 -1.057244 11 6 0 -0.384291 1.414086 0.512351 12 1 0 -0.273135 2.498082 0.370386 13 1 0 -0.089818 1.047171 1.507514 14 6 0 -0.383202 -1.414355 0.512258 15 1 0 -0.089146 -1.047366 1.507514 16 1 0 -0.271374 -2.498258 0.370174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764839 3.8581810 2.4541209 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 142.1992415545 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000015 -0.000273 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654655879 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000023398 0.000010564 -0.000001056 2 1 0.000000859 0.000004033 -0.000001904 3 1 -0.000003251 0.000002895 0.000000007 4 6 -0.000023687 -0.000016332 0.000001025 5 1 0.000014551 -0.000006277 -0.000008464 6 1 -0.000000985 0.000001696 0.000000970 7 6 -0.000020601 -0.000013437 -0.000010921 8 1 -0.000001040 -0.000001016 0.000000968 9 6 0.000018696 0.000020288 0.000021764 10 1 0.000003533 -0.000000686 -0.000004950 11 6 -0.000013256 0.000014008 -0.000003159 12 1 0.000002292 -0.000005719 -0.000000879 13 1 -0.000001129 0.000004195 0.000003993 14 6 0.000010752 -0.000014701 -0.000004752 15 1 -0.000001735 0.000001227 0.000005276 16 1 -0.000008398 -0.000000740 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023687 RMS 0.000009972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027830 RMS 0.000004504 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05527 0.00171 0.00809 0.00907 0.01171 Eigenvalues --- 0.01454 0.01691 0.01859 0.01926 0.02178 Eigenvalues --- 0.02558 0.02739 0.03359 0.03510 0.03715 Eigenvalues --- 0.04146 0.04544 0.04726 0.05070 0.05721 Eigenvalues --- 0.06121 0.06415 0.06691 0.08172 0.09571 Eigenvalues --- 0.12036 0.12405 0.14160 0.33907 0.36152 Eigenvalues --- 0.37666 0.38979 0.39234 0.40953 0.41037 Eigenvalues --- 0.41281 0.41493 0.42167 0.44172 0.74509 Eigenvalues --- 0.75643 0.81382 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.52604 -0.47982 -0.24737 0.22111 -0.19549 D35 D31 D7 D40 R9 1 0.17156 0.16216 0.16143 -0.15858 -0.15333 RFO step: Lambda0=9.307361583D-10 Lambda=-2.13213974D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012632 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R2 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R3 2.61336 -0.00002 0.00000 -0.00002 -0.00002 2.61334 R4 4.00483 0.00000 0.00000 -0.00014 -0.00014 4.00469 R5 4.51814 0.00000 0.00000 -0.00017 -0.00017 4.51797 R6 2.07913 0.00000 0.00000 -0.00001 -0.00001 2.07912 R7 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 R8 4.00499 0.00000 0.00000 -0.00008 -0.00008 4.00491 R9 4.51846 -0.00001 0.00000 -0.00041 -0.00041 4.51805 R10 4.37682 0.00000 0.00000 -0.00067 -0.00067 4.37615 R11 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.64081 0.00003 0.00000 0.00005 0.00005 2.64086 R13 2.61135 -0.00001 0.00000 -0.00001 -0.00001 2.61135 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.61132 0.00001 0.00000 0.00001 0.00001 2.61133 R16 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R17 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R18 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R19 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 A1 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A2 2.09457 0.00000 0.00000 -0.00003 -0.00003 2.09454 A3 1.58568 0.00000 0.00000 0.00012 0.00012 1.58580 A4 2.09426 0.00000 0.00000 -0.00004 -0.00004 2.09422 A5 1.91881 0.00001 0.00000 0.00005 0.00005 1.91886 A6 2.09418 0.00001 0.00000 0.00007 0.00007 2.09425 A7 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A8 1.91882 0.00000 0.00000 0.00001 0.00001 1.91883 A9 2.01202 0.00000 0.00000 -0.00002 -0.00002 2.01200 A10 1.58575 0.00000 0.00000 0.00005 0.00005 1.58580 A11 1.38062 0.00000 0.00000 0.00023 0.00023 1.38085 A12 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A13 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A14 2.11503 0.00000 0.00000 0.00004 0.00004 2.11506 A15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A16 2.11506 -0.00001 0.00000 0.00001 0.00001 2.11507 A17 2.08818 0.00000 0.00000 0.00002 0.00002 2.08821 A18 1.73374 0.00000 0.00000 0.00001 0.00001 1.73375 A19 1.77386 0.00000 0.00000 0.00003 0.00003 1.77390 A20 1.55111 0.00000 0.00000 -0.00004 -0.00004 1.55107 A21 2.20885 0.00000 0.00000 0.00004 0.00004 2.20889 A22 1.54170 0.00000 0.00000 0.00011 0.00011 1.54182 A23 2.09445 0.00000 0.00000 -0.00006 -0.00006 2.09439 A24 2.11611 0.00000 0.00000 0.00003 0.00003 2.11615 A25 2.00264 0.00000 0.00000 0.00003 0.00003 2.00266 A26 1.73385 -0.00001 0.00000 -0.00003 -0.00003 1.73383 A27 1.55115 0.00000 0.00000 -0.00005 -0.00005 1.55110 A28 1.77393 0.00000 0.00000 0.00000 0.00000 1.77393 A29 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A30 1.26886 0.00000 0.00000 -0.00001 -0.00001 1.26885 A31 1.54197 0.00000 0.00000 -0.00007 -0.00007 1.54190 A32 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11614 A33 2.09431 0.00000 0.00000 0.00005 0.00005 2.09436 A34 2.00267 0.00000 0.00000 -0.00002 -0.00002 2.00265 D1 -2.69648 0.00000 0.00000 -0.00024 -0.00024 -2.69672 D2 0.00023 0.00000 0.00000 -0.00012 -0.00012 0.00010 D3 1.80094 0.00000 0.00000 -0.00006 -0.00006 1.80089 D4 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D5 2.69710 0.00000 0.00000 -0.00028 -0.00028 2.69682 D6 -1.78538 0.00000 0.00000 -0.00021 -0.00021 -1.78558 D7 1.78608 0.00000 0.00000 -0.00041 -0.00041 1.78566 D8 -1.80040 0.00000 0.00000 -0.00030 -0.00030 -1.80070 D9 0.00031 0.00000 0.00000 -0.00023 -0.00023 0.00008 D10 -1.23374 0.00000 0.00000 0.00010 0.00010 -1.23363 D11 2.92880 0.00000 0.00000 0.00013 0.00013 2.92893 D12 0.92082 0.00000 0.00000 0.00015 0.00015 0.92097 D13 0.90454 0.00000 0.00000 0.00014 0.00014 0.90468 D14 -1.21611 0.00000 0.00000 0.00016 0.00016 -1.21595 D15 3.05909 0.00000 0.00000 0.00019 0.00019 3.05928 D16 -1.58322 0.00000 0.00000 0.00005 0.00005 -1.58317 D17 1.98317 0.00000 0.00000 -0.00006 -0.00006 1.98310 D18 -0.90503 0.00000 0.00000 0.00021 0.00021 -0.90482 D19 -3.05968 0.00000 0.00000 0.00026 0.00026 -3.05942 D20 1.21556 0.00000 0.00000 0.00024 0.00024 1.21581 D21 1.23325 0.00000 0.00000 0.00023 0.00023 1.23349 D22 -0.92140 0.00000 0.00000 0.00028 0.00028 -0.92112 D23 -2.92934 0.00000 0.00000 0.00026 0.00026 -2.92908 D24 2.16011 0.00000 0.00000 0.00020 0.00020 2.16032 D25 -0.00011 0.00000 0.00000 0.00011 0.00011 -0.00001 D26 -2.96460 0.00000 0.00000 -0.00010 -0.00010 -2.96470 D27 2.96461 0.00000 0.00000 0.00006 0.00006 2.96466 D28 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00003 D29 1.91935 0.00000 0.00000 0.00006 0.00006 1.91941 D30 1.97899 0.00000 0.00000 0.00001 0.00001 1.97900 D31 -2.71643 0.00000 0.00000 -0.00002 -0.00002 -2.71645 D32 0.01116 0.00000 0.00000 0.00005 0.00005 0.01121 D33 -1.04319 0.00001 0.00000 0.00011 0.00011 -1.04308 D34 -0.98355 0.00001 0.00000 0.00006 0.00006 -0.98349 D35 0.60421 0.00000 0.00000 0.00003 0.00003 0.60424 D36 -2.95138 0.00001 0.00000 0.00010 0.00010 -2.95128 D37 1.04307 0.00000 0.00000 0.00002 0.00002 1.04309 D38 0.98369 0.00000 0.00000 -0.00011 -0.00011 0.98358 D39 2.95117 0.00000 0.00000 0.00004 0.00004 2.95120 D40 -0.60420 0.00000 0.00000 0.00005 0.00005 -0.60415 D41 -1.91923 0.00000 0.00000 -0.00019 -0.00019 -1.91942 D42 -1.97861 0.00000 0.00000 -0.00032 -0.00032 -1.97893 D43 -0.01114 0.00000 0.00000 -0.00017 -0.00017 -0.01130 D44 2.71668 0.00000 0.00000 -0.00016 -0.00016 2.71652 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.019534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3909 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(4,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3911 -DE/DX = 0.0 ! ! R10 R(5,13) 2.3161 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3819 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3819 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.278 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0101 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.8527 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9924 -DE/DX = 0.0 ! ! A5 A(4,1,14) 109.9395 -DE/DX = 0.0 ! ! A6 A(1,4,5) 119.9877 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.0089 -DE/DX = 0.0 ! ! A8 A(1,4,11) 109.9402 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.2801 -DE/DX = 0.0 ! ! A10 A(6,4,11) 90.8566 -DE/DX = 0.0 ! ! A11 A(4,5,13) 79.1036 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.3942 -DE/DX = 0.0 ! ! A13 A(8,7,14) 119.6467 -DE/DX = 0.0 ! ! A14 A(9,7,14) 121.182 -DE/DX = 0.0 ! ! A15 A(7,9,10) 118.3926 -DE/DX = 0.0 ! ! A16 A(7,9,11) 121.1841 -DE/DX = 0.0 ! ! A17 A(10,9,11) 119.6441 -DE/DX = 0.0 ! ! A18 A(4,11,9) 99.3361 -DE/DX = 0.0 ! ! A19 A(4,11,12) 101.6348 -DE/DX = 0.0 ! ! A20 A(4,11,13) 88.8718 -DE/DX = 0.0 ! ! A21 A(5,11,9) 126.5577 -DE/DX = 0.0 ! ! A22 A(5,11,12) 88.3331 -DE/DX = 0.0 ! ! A23 A(9,11,12) 120.0033 -DE/DX = 0.0 ! ! A24 A(9,11,13) 121.2442 -DE/DX = 0.0 ! ! A25 A(12,11,13) 114.7427 -DE/DX = 0.0 ! ! A26 A(1,14,7) 99.3424 -DE/DX = 0.0 ! ! A27 A(1,14,15) 88.8743 -DE/DX = 0.0 ! ! A28 A(1,14,16) 101.6387 -DE/DX = 0.0 ! ! A29 A(3,14,7) 126.5641 -DE/DX = 0.0 ! ! A30 A(3,14,15) 72.7005 -DE/DX = 0.0 ! ! A31 A(3,14,16) 88.3482 -DE/DX = 0.0 ! ! A32 A(7,14,15) 121.2464 -DE/DX = 0.0 ! ! A33 A(7,14,16) 119.9949 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -154.4969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.013 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 103.1863 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0223 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 154.5322 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) -102.2945 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.3346 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -103.1555 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0178 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) -70.6879 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 167.8079 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 52.759 -DE/DX = 0.0 ! ! D13 D(4,1,14,7) 51.8261 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -69.6781 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 175.2731 -DE/DX = 0.0 ! ! D16 D(1,4,5,13) -90.712 -DE/DX = 0.0 ! ! D17 D(6,4,5,13) 113.627 -DE/DX = 0.0 ! ! D18 D(1,4,11,9) -51.8544 -DE/DX = 0.0 ! ! D19 D(1,4,11,12) -175.3068 -DE/DX = 0.0 ! ! D20 D(1,4,11,13) 69.6467 -DE/DX = 0.0 ! ! D21 D(6,4,11,9) 70.6602 -DE/DX = 0.0 ! ! D22 D(6,4,11,12) -52.7923 -DE/DX = 0.0 ! ! D23 D(6,4,11,13) -167.8387 -DE/DX = 0.0 ! ! D24 D(4,5,11,13) 123.7654 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0066 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -169.859 -DE/DX = 0.0 ! ! D27 D(14,7,9,10) 169.8594 -DE/DX = 0.0 ! ! D28 D(14,7,9,11) 0.007 -DE/DX = 0.0 ! ! D29 D(8,7,14,1) 109.9707 -DE/DX = 0.0 ! ! D30 D(8,7,14,3) 113.388 -DE/DX = 0.0 ! ! D31 D(8,7,14,15) -155.6402 -DE/DX = 0.0 ! ! D32 D(8,7,14,16) 0.6394 -DE/DX = 0.0 ! ! D33 D(9,7,14,1) -59.7703 -DE/DX = 0.0 ! ! D34 D(9,7,14,3) -56.353 -DE/DX = 0.0 ! ! D35 D(9,7,14,15) 34.6188 -DE/DX = 0.0 ! ! D36 D(9,7,14,16) -169.1017 -DE/DX = 0.0 ! ! D37 D(7,9,11,4) 59.7637 -DE/DX = 0.0 ! ! D38 D(7,9,11,5) 56.3613 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) 169.0893 -DE/DX = 0.0 ! ! D40 D(7,9,11,13) -34.6181 -DE/DX = 0.0 ! ! D41 D(10,9,11,4) -109.9637 -DE/DX = 0.0 ! ! D42 D(10,9,11,5) -113.366 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -0.6381 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 155.6545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.584462 -2.809414 1.789168 2 1 0 7.847967 -3.593136 2.514122 3 1 0 6.555611 -2.854313 1.401980 4 6 0 8.272108 -1.609567 1.787168 5 1 0 7.789987 -0.700087 1.398703 6 1 0 9.082698 -1.439039 2.510394 7 6 0 9.609552 -3.980387 0.418226 8 1 0 10.131646 -4.882669 0.775094 9 6 0 10.304221 -2.767820 0.415921 10 1 0 11.347200 -2.760830 0.771172 11 6 0 9.654192 -1.571263 0.180925 12 1 0 10.173932 -0.619463 0.358420 13 1 0 8.806406 -1.509812 -0.518485 14 6 0 8.248178 -4.025480 0.185439 15 1 0 7.765284 -3.327266 -0.515271 16 1 0 7.690401 -4.954832 0.366351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099642 0.000000 3 H 1.100211 1.858199 0.000000 4 C 1.382930 2.154739 2.155023 0.000000 5 H 2.154986 3.101169 2.482818 1.100227 0.000000 6 H 2.154718 2.482883 3.101250 1.099633 1.858227 7 C 2.711393 2.765127 3.400349 3.046892 3.877180 8 H 3.437278 3.146792 4.158754 3.898124 4.833864 9 C 3.047069 3.334183 3.877095 2.711337 3.400405 10 H 3.898318 3.996904 4.833838 3.437128 4.158632 11 C 2.898836 3.576902 3.569089 2.119349 2.391065 12 H 3.680799 4.347401 4.379020 2.576541 2.602284 13 H 2.916741 3.802046 3.249915 2.368853 2.316112 14 C 2.119265 2.402053 2.390897 2.898749 3.569340 15 H 2.368820 3.042162 2.315782 2.916948 3.250535 16 H 2.576520 2.547934 2.602395 3.680748 4.379330 6 7 8 9 10 6 H 0.000000 7 C 3.333646 0.000000 8 H 3.996267 1.101839 0.000000 9 C 2.764886 1.397458 2.152063 0.000000 10 H 3.146426 2.152049 2.445361 1.101843 0.000000 11 C 2.402190 2.421195 3.398001 1.381850 2.151683 12 H 2.548233 3.408506 4.283729 2.153072 2.476363 13 H 3.042279 2.761560 3.847827 2.167752 3.111896 14 C 3.576524 1.381869 2.151724 2.421186 3.397994 15 H 3.802057 2.167789 3.111911 2.761576 3.847845 16 H 4.346978 2.152992 2.476279 3.408451 4.283656 11 12 13 14 15 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.100768 1.852514 0.000000 14 C 2.828441 3.916555 2.671276 0.000000 15 H 2.671369 3.727884 2.094537 1.100766 0.000000 16 H 3.916555 4.996340 3.727810 1.098881 1.852522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456347 -0.690942 -0.251952 2 1 0 1.301330 -1.241169 -1.191331 3 1 0 2.001302 -1.240538 0.529989 4 6 0 1.455730 0.691988 -0.252200 5 1 0 2.000532 1.242280 0.529381 6 1 0 1.300008 1.241714 -1.191744 7 6 0 -1.254811 -0.699172 -0.286725 8 1 0 -1.842559 -1.223314 -1.057359 9 6 0 -1.255382 0.698286 -0.286612 10 1 0 -1.843480 1.222047 -1.057244 11 6 0 -0.384291 1.414086 0.512351 12 1 0 -0.273135 2.498082 0.370386 13 1 0 -0.089818 1.047171 1.507514 14 6 0 -0.383202 -1.414355 0.512258 15 1 0 -0.089146 -1.047366 1.507514 16 1 0 -0.271374 -2.498258 0.370174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764839 3.8581810 2.4541209 ********************************************************************** 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 -- -1.36476 -1.17080 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212141 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165115 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878546 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897610 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890075 0.000000 0.000000 0.000000 14 C 0.000000 4.169147 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.897623 Mulliken charges: 1 1 C -0.212134 2 H 0.108005 3 H 0.104619 4 C -0.212141 5 H 0.104625 6 H 0.108005 7 C -0.165125 8 H 0.121466 9 C -0.165115 10 H 0.121454 11 C -0.169138 12 H 0.102390 13 H 0.109925 14 C -0.169147 15 H 0.109934 16 H 0.102377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000491 4 C 0.000488 7 C -0.043660 9 C -0.043661 11 C 0.043177 14 C 0.043164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421992415545D+02 E-N=-2.403661940636D+02 KE=-2.140085625885D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RAM1|ZDO|C6H10|AWP13|30-Nov-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||DA_TS_Ethene_Butadiene_2_BondAdjusted2||0,1|C,7.5844615604,-2 .8094141407,1.7891681929|H,7.8479671798,-3.5931355857,2.5141223515|H,6 .5556111308,-2.8543128776,1.4019803175|C,8.272108206,-1.6095672459,1.7 871682773|H,7.7899871574,-0.7000870026,1.398703477|H,9.0826982536,-1.4 390386814,2.5103944875|C,9.6095522261,-3.9803872442,0.4182255788|H,10. 1316458485,-4.8826689337,0.7750944316|C,10.3042209079,-2.7678199147,0. 4159210324|H,11.3472004248,-2.7608296329,0.7711719564|C,9.6541916914,- 1.5712626338,0.1809246028|H,10.1739316607,-0.6194630868,0.3584196075|H ,8.8064062926,-1.509811727,-0.5184853755|C,8.2481781785,-4.0254804008, 0.1854387842|H,7.7652836846,-3.3272660291,-0.5152710905|H,7.6904008867 ,-4.9548324531,0.3663505984||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 116547|RMSD=3.170e-009|RMSF=9.972e-006|Dipole=-0.181866,0.1043059,0.06 83739|PG=C01 [X(C6H10)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 18:13:49 2015. 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=2,75=-5,116=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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.chk" -------------------------------------- DA_TS_Ethene_Butadiene_2_BondAdjusted2 -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,7.5844615604,-2.8094141407,1.7891681929 H,0,7.8479671798,-3.5931355857,2.5141223515 H,0,6.5556111308,-2.8543128776,1.4019803175 C,0,8.272108206,-1.6095672459,1.7871682773 H,0,7.7899871574,-0.7000870026,1.398703477 H,0,9.0826982536,-1.4390386814,2.5103944875 C,0,9.6095522261,-3.9803872442,0.4182255788 H,0,10.1316458485,-4.8826689337,0.7750944316 C,0,10.3042209079,-2.7678199147,0.4159210324 H,0,11.3472004248,-2.7608296329,0.7711719564 C,0,9.6541916914,-1.5712626338,0.1809246028 H,0,10.1739316607,-0.6194630868,0.3584196075 H,0,8.8064062926,-1.509811727,-0.5184853755 C,0,8.2481781785,-4.0254804008,0.1854387842 H,0,7.7652836846,-3.3272660291,-0.5152710905 H,0,7.6904008867,-4.9548324531,0.3663505984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3909 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.3911 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.3161 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3819 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1008 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.278 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0101 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.8527 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9924 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 109.9395 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 119.9877 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.0089 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 109.9402 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 115.2801 calculate D2E/DX2 analytically ! ! A10 A(6,4,11) 90.8566 calculate D2E/DX2 analytically ! ! A11 A(4,5,13) 79.1036 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.3942 calculate D2E/DX2 analytically ! ! A13 A(8,7,14) 119.6467 calculate D2E/DX2 analytically ! ! A14 A(9,7,14) 121.182 calculate D2E/DX2 analytically ! ! A15 A(7,9,10) 118.3926 calculate D2E/DX2 analytically ! ! A16 A(7,9,11) 121.1841 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 119.6441 calculate D2E/DX2 analytically ! ! A18 A(4,11,9) 99.3361 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 101.6348 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 88.8718 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 126.5577 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 88.3331 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 120.0033 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.2442 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 114.7427 calculate D2E/DX2 analytically ! ! A26 A(1,14,7) 99.3424 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 88.8743 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 101.6387 calculate D2E/DX2 analytically ! ! A29 A(3,14,7) 126.5641 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 72.7005 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 88.3482 calculate D2E/DX2 analytically ! ! A32 A(7,14,15) 121.2464 calculate D2E/DX2 analytically ! ! A33 A(7,14,16) 119.9949 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.7443 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.4969 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.013 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) 103.1863 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0223 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 154.5322 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) -102.2945 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.3346 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -103.1555 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0178 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) -70.6879 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 167.8079 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 52.759 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,7) 51.8261 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -69.6781 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 175.2731 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,13) -90.712 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,13) 113.627 calculate D2E/DX2 analytically ! ! D18 D(1,4,11,9) -51.8544 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,12) -175.3068 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,13) 69.6467 calculate D2E/DX2 analytically ! ! D21 D(6,4,11,9) 70.6602 calculate D2E/DX2 analytically ! ! D22 D(6,4,11,12) -52.7923 calculate D2E/DX2 analytically ! ! D23 D(6,4,11,13) -167.8387 calculate D2E/DX2 analytically ! ! D24 D(4,5,11,13) 123.7654 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -0.0066 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -169.859 calculate D2E/DX2 analytically ! ! D27 D(14,7,9,10) 169.8594 calculate D2E/DX2 analytically ! ! D28 D(14,7,9,11) 0.007 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,1) 109.9707 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,3) 113.388 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,15) -155.6402 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,16) 0.6394 calculate D2E/DX2 analytically ! ! D33 D(9,7,14,1) -59.7703 calculate D2E/DX2 analytically ! ! D34 D(9,7,14,3) -56.353 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,15) 34.6188 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,16) -169.1017 calculate D2E/DX2 analytically ! ! D37 D(7,9,11,4) 59.7637 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,5) 56.3613 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) 169.0893 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,13) -34.6181 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,4) -109.9637 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,5) -113.366 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.6381 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 155.6545 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 7.584462 -2.809414 1.789168 2 1 0 7.847967 -3.593136 2.514122 3 1 0 6.555611 -2.854313 1.401980 4 6 0 8.272108 -1.609567 1.787168 5 1 0 7.789987 -0.700087 1.398703 6 1 0 9.082698 -1.439039 2.510394 7 6 0 9.609552 -3.980387 0.418226 8 1 0 10.131646 -4.882669 0.775094 9 6 0 10.304221 -2.767820 0.415921 10 1 0 11.347200 -2.760830 0.771172 11 6 0 9.654192 -1.571263 0.180925 12 1 0 10.173932 -0.619463 0.358420 13 1 0 8.806406 -1.509812 -0.518485 14 6 0 8.248178 -4.025480 0.185439 15 1 0 7.765284 -3.327266 -0.515271 16 1 0 7.690401 -4.954832 0.366351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099642 0.000000 3 H 1.100211 1.858199 0.000000 4 C 1.382930 2.154739 2.155023 0.000000 5 H 2.154986 3.101169 2.482818 1.100227 0.000000 6 H 2.154718 2.482883 3.101250 1.099633 1.858227 7 C 2.711393 2.765127 3.400349 3.046892 3.877180 8 H 3.437278 3.146792 4.158754 3.898124 4.833864 9 C 3.047069 3.334183 3.877095 2.711337 3.400405 10 H 3.898318 3.996904 4.833838 3.437128 4.158632 11 C 2.898836 3.576902 3.569089 2.119349 2.391065 12 H 3.680799 4.347401 4.379020 2.576541 2.602284 13 H 2.916741 3.802046 3.249915 2.368853 2.316112 14 C 2.119265 2.402053 2.390897 2.898749 3.569340 15 H 2.368820 3.042162 2.315782 2.916948 3.250535 16 H 2.576520 2.547934 2.602395 3.680748 4.379330 6 7 8 9 10 6 H 0.000000 7 C 3.333646 0.000000 8 H 3.996267 1.101839 0.000000 9 C 2.764886 1.397458 2.152063 0.000000 10 H 3.146426 2.152049 2.445361 1.101843 0.000000 11 C 2.402190 2.421195 3.398001 1.381850 2.151683 12 H 2.548233 3.408506 4.283729 2.153072 2.476363 13 H 3.042279 2.761560 3.847827 2.167752 3.111896 14 C 3.576524 1.381869 2.151724 2.421186 3.397994 15 H 3.802057 2.167789 3.111911 2.761576 3.847845 16 H 4.346978 2.152992 2.476279 3.408451 4.283656 11 12 13 14 15 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.100768 1.852514 0.000000 14 C 2.828441 3.916555 2.671276 0.000000 15 H 2.671369 3.727884 2.094537 1.100766 0.000000 16 H 3.916555 4.996340 3.727810 1.098881 1.852522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456347 -0.690942 -0.251952 2 1 0 1.301330 -1.241169 -1.191331 3 1 0 2.001302 -1.240538 0.529989 4 6 0 1.455730 0.691988 -0.252200 5 1 0 2.000532 1.242280 0.529381 6 1 0 1.300008 1.241714 -1.191744 7 6 0 -1.254811 -0.699172 -0.286725 8 1 0 -1.842559 -1.223314 -1.057359 9 6 0 -1.255382 0.698286 -0.286612 10 1 0 -1.843480 1.222047 -1.057244 11 6 0 -0.384291 1.414086 0.512351 12 1 0 -0.273135 2.498082 0.370386 13 1 0 -0.089818 1.047171 1.507514 14 6 0 -0.383202 -1.414355 0.512258 15 1 0 -0.089146 -1.047366 1.507514 16 1 0 -0.271374 -2.498258 0.370174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764839 3.8581810 2.4541209 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 142.1992415545 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\DA1\DA_TS_Ethene_Butadiene_2_BondAdjusted2.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) = 0.111654655879 A.U. after 2 cycles NFock= 1 Conv=0.59D-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=7.61D-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=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.80D-09 Max=3.69D-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 -- -1.36476 -1.17080 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212141 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165115 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878546 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897610 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890075 0.000000 0.000000 0.000000 14 C 0.000000 4.169147 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.897623 Mulliken charges: 1 1 C -0.212134 2 H 0.108005 3 H 0.104619 4 C -0.212141 5 H 0.104625 6 H 0.108005 7 C -0.165125 8 H 0.121466 9 C -0.165115 10 H 0.121454 11 C -0.169138 12 H 0.102390 13 H 0.109925 14 C -0.169147 15 H 0.109934 16 H 0.102377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000491 4 C 0.000488 7 C -0.043660 9 C -0.043661 11 C 0.043177 14 C 0.043164 APT charges: 1 1 C -0.129083 2 H 0.052439 3 H 0.064624 4 C -0.129058 5 H 0.064632 6 H 0.052420 7 C -0.168935 8 H 0.101535 9 C -0.168943 10 H 0.101523 11 C -0.032829 12 H 0.067341 13 H 0.044894 14 C -0.032824 15 H 0.044905 16 H 0.067322 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012020 4 C -0.012006 7 C -0.067399 9 C -0.067420 11 C 0.079406 14 C 0.079402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421992415545D+02 E-N=-2.403661940631D+02 KE=-2.140085625898D+01 Exact polarizability: 66.763 -0.004 74.361 8.394 0.004 41.027 Approx polarizability: 55.348 -0.004 63.270 7.302 0.003 28.363 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 --- -956.1592 -1.6719 -0.0520 -0.0132 -0.0031 1.7103 Low frequencies --- 2.8261 147.3259 246.6426 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3291260 1.4049096 1.2373061 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 -- -956.1592 147.3259 246.6426 Red. masses -- 6.2262 1.9527 4.8559 Frc consts -- 3.3538 0.0250 0.1740 IR Inten -- 5.6223 0.2691 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 7 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 8 1 0.12 0.05 -0.13 0.02 0.09 -0.11 -0.22 -0.03 0.09 9 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 10 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 11 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 12 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 13 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 14 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3823 389.6760 422.0781 Red. masses -- 2.8227 2.8257 2.0645 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4649 0.0432 2.4964 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 2 1 0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 3 1 0.03 0.01 0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 4 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 5 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 6 1 0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 7 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 0.03 0.12 8 1 -0.38 0.02 0.23 0.11 0.12 -0.04 -0.39 -0.01 0.35 9 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 0.03 -0.12 10 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 11 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 12 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 13 1 0.12 0.12 -0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 14 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 15 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 16 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 7 8 9 A A A Frequencies -- 506.0142 629.6351 685.4212 Red. masses -- 3.5558 2.0822 1.0989 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8487 0.5520 1.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 2 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 3 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 4 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 7 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 8 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 9 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 10 1 -0.25 0.06 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 11 6 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 0.01 12 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 13 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 14 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 15 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 16 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4598 816.7155 876.3264 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2673 0.3661 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 2 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 3 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 4 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 5 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 6 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 7 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 8 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 9 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 10 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 11 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 12 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 13 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 14 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 16 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1467 923.2193 938.4458 Red. masses -- 1.2153 1.1519 1.0717 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2803 29.2274 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 2 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 3 1 0.28 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 5 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 6 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 7 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 8 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 9 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 10 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 11 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 12 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 13 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.06 0.00 -0.03 14 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 15 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 16 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 984.3514 992.5203 1046.3501 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6408 2.4806 1.3741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 2 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 3 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 5 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 6 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 7 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 8 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 9 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 10 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 11 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 12 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 13 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 14 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5092 1100.6096 1101.0976 Red. masses -- 1.5750 1.2070 1.3601 Frc consts -- 1.0995 0.8614 0.9716 IR Inten -- 0.1023 35.2500 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 2 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 0.31 0.04 -0.08 3 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 0.28 0.10 -0.13 4 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 5 1 0.12 -0.04 -0.06 -0.31 0.09 0.16 -0.27 0.10 0.13 6 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 -0.30 0.04 0.07 7 6 0.01 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 8 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 9 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 10 1 -0.01 0.21 0.02 0.01 -0.04 -0.01 0.00 0.14 0.04 11 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 12 1 -0.21 -0.11 -0.36 -0.27 0.04 0.12 -0.38 0.00 -0.02 13 1 0.37 0.22 0.02 -0.34 0.05 0.11 -0.24 0.18 0.14 14 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 15 1 -0.37 0.22 -0.02 -0.33 -0.05 0.10 0.25 0.19 -0.15 16 1 0.21 -0.11 0.36 -0.26 -0.04 0.12 0.39 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6410 1208.3267 1268.0115 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0807 0.2403 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 8 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 9 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 10 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 11 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 12 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 13 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 14 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 15 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6949 1370.8827 1393.0750 Red. masses -- 1.1964 1.2491 1.1026 Frc consts -- 1.2917 1.3831 1.2607 IR Inten -- 0.0217 0.4078 0.7291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 2 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 3 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 4 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 5 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 6 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 7 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 8 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 9 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 10 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 11 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 12 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 13 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 14 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6059 1484.1134 1540.5971 Red. masses -- 1.1157 1.8383 3.7961 Frc consts -- 1.2803 2.3857 5.3084 IR Inten -- 0.2953 0.9721 3.6784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 3 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 8 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 9 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 10 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 11 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 12 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 13 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 15 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 16 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7206 1720.4478 3144.6528 Red. masses -- 6.6524 8.8678 1.0978 Frc consts -- 11.1908 15.4651 6.3963 IR Inten -- 3.8894 0.0620 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 2 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 3 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.24 0.26 -0.34 4 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 5 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 6 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 7 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 8 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 9 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 10 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 11 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 12 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 13 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 14 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 15 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.16 16 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 34 35 36 A A A Frequencies -- 3149.1878 3150.6575 3174.1906 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0278 0.7798 7.6521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.06 2 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 0.05 0.22 0.33 3 1 0.02 -0.03 0.04 -0.08 0.08 -0.11 0.28 -0.30 0.40 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 5 1 0.02 0.03 0.03 0.08 0.09 0.11 0.28 0.30 0.40 6 1 0.00 -0.02 0.02 0.02 -0.08 0.12 0.05 -0.22 0.33 7 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 1 0.14 0.13 0.18 0.19 0.17 0.24 -0.03 -0.03 -0.04 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 10 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 -0.04 0.03 -0.05 11 6 0.01 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 12 1 0.04 0.31 -0.02 -0.04 -0.27 0.02 -0.01 -0.05 0.01 13 1 -0.16 0.18 -0.53 0.14 -0.15 0.45 0.00 0.00 0.01 14 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.46 0.00 0.00 0.01 16 1 0.04 -0.30 -0.02 0.04 -0.28 -0.02 -0.01 0.05 0.01 37 38 39 A A A Frequencies -- 3174.6030 3183.4700 3187.2099 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3735 42.2258 18.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 3 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 6 1 0.00 -0.01 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 9 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 10 1 0.33 -0.29 0.43 0.35 -0.31 0.45 0.04 -0.04 0.06 11 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 13 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 14 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 16 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8948 3197.8630 3198.5477 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3562 6.3320 IR Inten -- 2.1114 4.4230 40.7752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 2 1 -0.05 -0.17 -0.29 -0.01 -0.02 -0.04 -0.06 -0.19 -0.34 3 1 0.14 -0.14 0.21 0.04 -0.03 0.05 0.19 -0.18 0.27 4 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 5 1 -0.14 -0.14 -0.21 0.05 0.04 0.07 -0.18 -0.18 -0.27 6 1 0.05 -0.17 0.29 -0.01 0.03 -0.06 0.06 -0.19 0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 11 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 12 1 0.05 0.46 -0.07 0.07 0.61 -0.09 -0.04 -0.36 0.05 13 1 0.07 -0.11 0.25 0.08 -0.13 0.29 -0.06 0.09 -0.21 14 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 15 1 -0.07 -0.10 -0.25 0.08 0.12 0.29 0.06 0.09 0.22 16 1 -0.05 0.45 0.07 0.06 -0.60 -0.09 0.04 -0.38 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.37241 467.76997 735.39215 X 0.99964 -0.00014 0.02693 Y 0.00014 1.00000 0.00001 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37648 3.85818 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.2 (Joules/Mol) 88.86836 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.97 354.86 391.90 560.66 607.28 (Kelvin) 728.04 905.90 986.17 1049.53 1175.07 1260.84 1318.13 1328.30 1350.21 1416.26 1428.01 1505.46 1566.12 1583.53 1584.23 1684.29 1738.51 1824.38 1947.66 1972.39 2004.32 2007.96 2135.31 2216.57 2431.13 2475.34 4524.45 4530.97 4533.09 4566.95 4567.54 4580.30 4585.68 4598.17 4601.01 4601.99 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 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 92.744 23.886 76.570 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 10.988 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207817D-51 -51.682319 -119.002937 Total V=0 0.287450D+14 13.458562 30.989484 Vib (Bot) 0.527372D-64 -64.277883 -148.005296 Vib (Bot) 1 0.137738D+01 0.139055 0.320185 Vib (Bot) 2 0.792566D+00 -0.100965 -0.232480 Vib (Bot) 3 0.708658D+00 -0.149563 -0.344382 Vib (Bot) 4 0.460826D+00 -0.336463 -0.774735 Vib (Bot) 5 0.415350D+00 -0.381586 -0.878633 Vib (Bot) 6 0.323062D+00 -0.490715 -1.129912 Vib (V=0) 0.729453D+01 0.862997 1.987125 Vib (V=0) 1 0.196533D+01 0.293435 0.675659 Vib (V=0) 2 0.143710D+01 0.157488 0.362629 Vib (V=0) 3 0.136729D+01 0.135862 0.312833 Vib (V=0) 4 0.117997D+01 0.071871 0.165490 Vib (V=0) 5 0.115001D+01 0.060702 0.139772 Vib (V=0) 6 0.109529D+01 0.039529 0.091018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023398 0.000010564 -0.000001056 2 1 0.000000859 0.000004033 -0.000001904 3 1 -0.000003251 0.000002895 0.000000007 4 6 -0.000023686 -0.000016331 0.000001024 5 1 0.000014551 -0.000006277 -0.000008464 6 1 -0.000000986 0.000001696 0.000000970 7 6 -0.000020600 -0.000013436 -0.000010920 8 1 -0.000001040 -0.000001016 0.000000968 9 6 0.000018697 0.000020287 0.000021764 10 1 0.000003533 -0.000000686 -0.000004951 11 6 -0.000013257 0.000014008 -0.000003158 12 1 0.000002293 -0.000005719 -0.000000879 13 1 -0.000001129 0.000004195 0.000003993 14 6 0.000010751 -0.000014700 -0.000004752 15 1 -0.000001735 0.000001227 0.000005276 16 1 -0.000008398 -0.000000740 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023686 RMS 0.000009972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027829 RMS 0.000004504 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 --- -0.08439 0.00181 0.00825 0.00922 0.01046 Eigenvalues --- 0.01176 0.01674 0.01887 0.02011 0.02235 Eigenvalues --- 0.02460 0.02729 0.03000 0.03362 0.03916 Eigenvalues --- 0.04458 0.04783 0.04937 0.05127 0.05807 Eigenvalues --- 0.05930 0.06706 0.06876 0.08231 0.09599 Eigenvalues --- 0.11516 0.11584 0.15215 0.31538 0.32690 Eigenvalues --- 0.33353 0.34631 0.35394 0.35984 0.36019 Eigenvalues --- 0.36390 0.36557 0.37047 0.45287 0.59610 Eigenvalues --- 0.60252 0.72512 Eigenvectors required to have negative eigenvalues: R4 R8 D5 D1 D6 1 -0.53270 -0.50655 -0.21887 0.21255 -0.17709 R9 R3 D7 D40 D44 1 -0.17486 0.15524 0.15162 -0.14360 -0.13616 Angle between quadratic step and forces= 73.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015651 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R2 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R3 2.61336 -0.00002 0.00000 -0.00003 -0.00003 2.61333 R4 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R5 4.51814 0.00000 0.00000 -0.00011 -0.00011 4.51803 R6 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R7 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R8 4.00499 0.00000 0.00000 -0.00016 -0.00016 4.00483 R9 4.51846 -0.00001 0.00000 -0.00043 -0.00043 4.51803 R10 4.37682 0.00000 0.00000 -0.00074 -0.00074 4.37608 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.64081 0.00003 0.00000 0.00004 0.00004 2.64085 R13 2.61135 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.61132 0.00001 0.00000 0.00002 0.00002 2.61134 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R17 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R18 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R19 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 A1 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A2 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A3 1.58568 0.00000 0.00000 0.00010 0.00010 1.58578 A4 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A5 1.91881 0.00001 0.00000 0.00004 0.00004 1.91884 A6 2.09418 0.00001 0.00000 0.00006 0.00006 2.09424 A7 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A8 1.91882 0.00000 0.00000 0.00002 0.00002 1.91884 A9 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 A10 1.58575 0.00000 0.00000 0.00003 0.00003 1.58578 A11 1.38062 0.00000 0.00000 0.00023 0.00023 1.38085 A12 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A13 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A14 2.11503 0.00000 0.00000 0.00004 0.00004 2.11507 A15 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A16 2.11506 -0.00001 0.00000 0.00000 0.00000 2.11507 A17 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A18 1.73374 0.00000 0.00000 0.00005 0.00005 1.73379 A19 1.77386 0.00000 0.00000 0.00006 0.00006 1.77392 A20 1.55111 0.00000 0.00000 -0.00003 -0.00003 1.55107 A21 2.20885 0.00000 0.00000 0.00008 0.00008 2.20893 A22 1.54170 0.00000 0.00000 0.00016 0.00016 1.54186 A23 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A24 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A25 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A26 1.73385 -0.00001 0.00000 -0.00006 -0.00006 1.73379 A27 1.55115 0.00000 0.00000 -0.00008 -0.00008 1.55107 A28 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A29 2.20896 0.00000 0.00000 -0.00003 -0.00003 2.20893 A30 1.26886 0.00000 0.00000 -0.00001 -0.00001 1.26885 A31 1.54197 0.00000 0.00000 -0.00010 -0.00010 1.54186 A32 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A33 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A34 2.00267 0.00000 0.00000 -0.00002 -0.00002 2.00265 D1 -2.69648 0.00000 0.00000 -0.00031 -0.00031 -2.69679 D2 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D3 1.80094 0.00000 0.00000 -0.00017 -0.00017 1.80077 D4 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D5 2.69710 0.00000 0.00000 -0.00030 -0.00030 2.69679 D6 -1.78538 0.00000 0.00000 -0.00024 -0.00024 -1.78562 D7 1.78608 0.00000 0.00000 -0.00046 -0.00046 1.78562 D8 -1.80040 0.00000 0.00000 -0.00037 -0.00037 -1.80077 D9 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D10 -1.23374 0.00000 0.00000 0.00018 0.00018 -1.23356 D11 2.92880 0.00000 0.00000 0.00020 0.00020 2.92900 D12 0.92082 0.00000 0.00000 0.00023 0.00023 0.92105 D13 0.90454 0.00000 0.00000 0.00021 0.00021 0.90475 D14 -1.21611 0.00000 0.00000 0.00023 0.00023 -1.21588 D15 3.05909 0.00000 0.00000 0.00027 0.00027 3.05936 D16 -1.58322 0.00000 0.00000 0.00000 0.00000 -1.58322 D17 1.98317 0.00000 0.00000 -0.00009 -0.00009 1.98308 D18 -0.90503 0.00000 0.00000 0.00028 0.00028 -0.90475 D19 -3.05968 0.00000 0.00000 0.00032 0.00032 -3.05936 D20 1.21556 0.00000 0.00000 0.00032 0.00032 1.21588 D21 1.23325 0.00000 0.00000 0.00031 0.00031 1.23356 D22 -0.92140 0.00000 0.00000 0.00035 0.00035 -0.92105 D23 -2.92934 0.00000 0.00000 0.00034 0.00034 -2.92900 D24 2.16011 0.00000 0.00000 0.00028 0.00028 2.16039 D25 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D26 -2.96460 0.00000 0.00000 -0.00007 -0.00007 -2.96467 D27 2.96461 0.00000 0.00000 0.00006 0.00006 2.96467 D28 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D29 1.91935 0.00000 0.00000 0.00005 0.00005 1.91940 D30 1.97899 0.00000 0.00000 -0.00004 -0.00004 1.97895 D31 -2.71643 0.00000 0.00000 -0.00008 -0.00008 -2.71651 D32 0.01116 0.00000 0.00000 0.00007 0.00007 0.01123 D33 -1.04319 0.00001 0.00000 0.00010 0.00010 -1.04308 D34 -0.98355 0.00001 0.00000 0.00001 0.00001 -0.98353 D35 0.60421 0.00000 0.00000 -0.00002 -0.00002 0.60419 D36 -2.95138 0.00001 0.00000 0.00013 0.00013 -2.95126 D37 1.04307 0.00000 0.00000 0.00001 0.00001 1.04308 D38 0.98369 0.00000 0.00000 -0.00016 -0.00016 0.98353 D39 2.95117 0.00000 0.00000 0.00009 0.00009 2.95126 D40 -0.60420 0.00000 0.00000 0.00001 0.00001 -0.60419 D41 -1.91923 0.00000 0.00000 -0.00017 -0.00017 -1.91940 D42 -1.97861 0.00000 0.00000 -0.00034 -0.00034 -1.97895 D43 -0.01114 0.00000 0.00000 -0.00009 -0.00009 -0.01123 D44 2.71668 0.00000 0.00000 -0.00017 -0.00017 2.71651 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.098984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3909 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(4,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3911 -DE/DX = 0.0 ! ! R10 R(5,13) 2.3161 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3819 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3819 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.278 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0101 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.8527 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9924 -DE/DX = 0.0 ! ! A5 A(4,1,14) 109.9395 -DE/DX = 0.0 ! ! A6 A(1,4,5) 119.9877 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.0089 -DE/DX = 0.0 ! ! A8 A(1,4,11) 109.9402 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.2801 -DE/DX = 0.0 ! ! A10 A(6,4,11) 90.8566 -DE/DX = 0.0 ! ! A11 A(4,5,13) 79.1036 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.3942 -DE/DX = 0.0 ! ! A13 A(8,7,14) 119.6467 -DE/DX = 0.0 ! ! A14 A(9,7,14) 121.182 -DE/DX = 0.0 ! ! A15 A(7,9,10) 118.3926 -DE/DX = 0.0 ! ! A16 A(7,9,11) 121.1841 -DE/DX = 0.0 ! ! A17 A(10,9,11) 119.6441 -DE/DX = 0.0 ! ! A18 A(4,11,9) 99.3361 -DE/DX = 0.0 ! ! A19 A(4,11,12) 101.6348 -DE/DX = 0.0 ! ! A20 A(4,11,13) 88.8718 -DE/DX = 0.0 ! ! A21 A(5,11,9) 126.5577 -DE/DX = 0.0 ! ! A22 A(5,11,12) 88.3331 -DE/DX = 0.0 ! ! A23 A(9,11,12) 120.0033 -DE/DX = 0.0 ! ! A24 A(9,11,13) 121.2442 -DE/DX = 0.0 ! ! A25 A(12,11,13) 114.7427 -DE/DX = 0.0 ! ! A26 A(1,14,7) 99.3424 -DE/DX = 0.0 ! ! A27 A(1,14,15) 88.8743 -DE/DX = 0.0 ! ! A28 A(1,14,16) 101.6387 -DE/DX = 0.0 ! ! A29 A(3,14,7) 126.5641 -DE/DX = 0.0 ! ! A30 A(3,14,15) 72.7005 -DE/DX = 0.0 ! ! A31 A(3,14,16) 88.3482 -DE/DX = 0.0 ! ! A32 A(7,14,15) 121.2464 -DE/DX = 0.0 ! ! A33 A(7,14,16) 119.9949 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -154.4969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.013 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 103.1863 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0223 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 154.5322 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) -102.2945 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.3346 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -103.1555 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0178 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) -70.6879 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 167.8079 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 52.759 -DE/DX = 0.0 ! ! D13 D(4,1,14,7) 51.8261 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -69.6781 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 175.2731 -DE/DX = 0.0 ! ! D16 D(1,4,5,13) -90.712 -DE/DX = 0.0 ! ! D17 D(6,4,5,13) 113.627 -DE/DX = 0.0 ! ! D18 D(1,4,11,9) -51.8544 -DE/DX = 0.0 ! ! D19 D(1,4,11,12) -175.3068 -DE/DX = 0.0 ! ! D20 D(1,4,11,13) 69.6467 -DE/DX = 0.0 ! ! D21 D(6,4,11,9) 70.6602 -DE/DX = 0.0 ! ! D22 D(6,4,11,12) -52.7923 -DE/DX = 0.0 ! ! D23 D(6,4,11,13) -167.8387 -DE/DX = 0.0 ! ! D24 D(4,5,11,13) 123.7654 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0066 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -169.859 -DE/DX = 0.0 ! ! D27 D(14,7,9,10) 169.8594 -DE/DX = 0.0 ! ! D28 D(14,7,9,11) 0.007 -DE/DX = 0.0 ! ! D29 D(8,7,14,1) 109.9707 -DE/DX = 0.0 ! ! D30 D(8,7,14,3) 113.388 -DE/DX = 0.0 ! ! D31 D(8,7,14,15) -155.6402 -DE/DX = 0.0 ! ! D32 D(8,7,14,16) 0.6394 -DE/DX = 0.0 ! ! D33 D(9,7,14,1) -59.7703 -DE/DX = 0.0 ! ! D34 D(9,7,14,3) -56.353 -DE/DX = 0.0 ! ! D35 D(9,7,14,15) 34.6188 -DE/DX = 0.0 ! ! D36 D(9,7,14,16) -169.1017 -DE/DX = 0.0 ! ! D37 D(7,9,11,4) 59.7637 -DE/DX = 0.0 ! ! D38 D(7,9,11,5) 56.3613 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) 169.0893 -DE/DX = 0.0 ! ! D40 D(7,9,11,13) -34.6181 -DE/DX = 0.0 ! ! D41 D(10,9,11,4) -109.9637 -DE/DX = 0.0 ! ! D42 D(10,9,11,5) -113.366 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -0.6381 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 155.6545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C6H10|AWP13|30-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||DA_TS _Ethene_Butadiene_2_BondAdjusted2||0,1|C,7.5844615604,-2.8094141407,1. 7891681929|H,7.8479671798,-3.5931355857,2.5141223515|H,6.5556111308,-2 .8543128776,1.4019803175|C,8.272108206,-1.6095672459,1.7871682773|H,7. 7899871574,-0.7000870026,1.398703477|H,9.0826982536,-1.4390386814,2.51 03944875|C,9.6095522261,-3.9803872442,0.4182255788|H,10.1316458485,-4. 8826689337,0.7750944316|C,10.3042209079,-2.7678199147,0.4159210324|H,1 1.3472004248,-2.7608296329,0.7711719564|C,9.6541916914,-1.5712626338,0 .1809246028|H,10.1739316607,-0.6194630868,0.3584196075|H,8.8064062926, -1.509811727,-0.5184853755|C,8.2481781785,-4.0254804008,0.1854387842|H 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 18:13:52 2015.