Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butad iene_TS_Guess_1_Berny(AM1).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; -------------------------------------- Ethene_Butadiene_TS_Guess_1_Berny(AM1) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.79662 -0.86691 0.6127 H -1.05474 -1.61939 0.31313 H -2.79169 -1.27246 0.84007 C -1.51389 0.4261 0.6933 H -2.25578 1.17857 0.99287 H -0.51882 0.83165 0.46592 C -2.56155 -1.53816 -1.43601 H -1.51519 -1.34252 -1.70366 H -2.86317 -2.59239 -1.48636 C -3.41442 -0.57669 -1.07463 H -4.45731 -0.8358 -0.81606 C -3.10469 0.83619 -0.98073 H -3.95157 1.47124 -0.66273 C -1.91918 1.39214 -1.24126 H -1.04245 0.81393 -1.56034 H -1.75269 2.47325 -1.14968 Add virtual bond connecting atoms H8 and H2 Dist= 3.94D+00. Add virtual bond connecting atoms C10 and H3 Dist= 4.03D+00. Add virtual bond connecting atoms C12 and H5 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H6 Dist= 3.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(2,8) 2.0871 calculate D2E/DX2 analytically ! ! R5 R(3,10) 2.1303 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.1755 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.0929 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1053 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4495 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1053 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3351 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0976 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5476 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.725 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7274 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 91.3556 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 87.6027 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 122.725 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 122.7274 calculate D2E/DX2 analytically ! ! A8 A(1,4,14) 109.6 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.5476 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 79.3137 calculate D2E/DX2 analytically ! ! A11 A(6,4,14) 79.789 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 84.7398 calculate D2E/DX2 analytically ! ! A13 A(4,6,15) 88.3168 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 114.957 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 123.1362 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 121.9068 calculate D2E/DX2 analytically ! ! A17 A(2,8,7) 87.1938 calculate D2E/DX2 analytically ! ! A18 A(3,10,7) 79.7079 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 89.3691 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 101.401 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 119.8189 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 125.663 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 114.5181 calculate D2E/DX2 analytically ! ! A24 A(5,12,10) 107.1909 calculate D2E/DX2 analytically ! ! A25 A(5,12,13) 86.9939 calculate D2E/DX2 analytically ! ! A26 A(5,12,14) 76.408 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 114.5178 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 125.6627 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 119.8195 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 78.9966 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 82.9442 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 109.3405 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 123.1365 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 121.9068 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 114.9567 calculate D2E/DX2 analytically ! ! A36 A(6,15,14) 85.0628 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 92.4782 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -87.5218 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -102.2897 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 77.7103 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,14) 90.2953 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,14) -89.7047 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -53.9831 calculate D2E/DX2 analytically ! ! D12 D(1,3,10,7) 67.4902 calculate D2E/DX2 analytically ! ! D13 D(1,3,10,11) -172.0175 calculate D2E/DX2 analytically ! ! D14 D(1,3,10,12) -57.111 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,12) -73.192 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,12) 106.808 calculate D2E/DX2 analytically ! ! D17 D(14,4,5,12) 33.3379 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,15) 82.8563 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,15) -97.1437 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,15) -23.9662 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,12) 55.8206 calculate D2E/DX2 analytically ! ! D22 D(1,4,14,15) -69.9958 calculate D2E/DX2 analytically ! ! D23 D(1,4,14,16) 175.9791 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,12) -65.2967 calculate D2E/DX2 analytically ! ! D25 D(5,4,14,15) 168.8869 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,16) 54.8618 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,12) 177.0852 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,15) 51.2688 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -62.7563 calculate D2E/DX2 analytically ! ! D30 D(4,5,12,10) 57.2919 calculate D2E/DX2 analytically ! ! D31 D(4,5,12,13) 172.0466 calculate D2E/DX2 analytically ! ! D32 D(4,5,12,14) -66.2852 calculate D2E/DX2 analytically ! ! D33 D(4,6,15,14) 53.5367 calculate D2E/DX2 analytically ! ! D34 D(9,7,8,2) -89.8858 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,2) 90.1142 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,3) -96.7176 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,3) 83.2824 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D42 D(3,10,12,5) 0.0657 calculate D2E/DX2 analytically ! ! D43 D(3,10,12,13) -94.5673 calculate D2E/DX2 analytically ! ! D44 D(3,10,12,14) 85.4327 calculate D2E/DX2 analytically ! ! D45 D(7,10,12,5) -85.367 calculate D2E/DX2 analytically ! ! D46 D(7,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D47 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,5) 94.633 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D51 D(5,12,14,4) 27.6254 calculate D2E/DX2 analytically ! ! D52 D(5,12,14,15) 101.5816 calculate D2E/DX2 analytically ! ! D53 D(5,12,14,16) -78.4184 calculate D2E/DX2 analytically ! ! D54 D(10,12,14,4) -73.9562 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,4) 106.0438 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D60 D(4,14,15,6) -23.8535 calculate D2E/DX2 analytically ! ! D61 D(12,14,15,6) -95.7656 calculate D2E/DX2 analytically ! ! D62 D(16,14,15,6) 84.2344 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 -1.796621 -0.866912 0.612696 2 1 0 -1.054736 -1.619387 0.313126 3 1 0 -2.791691 -1.272463 0.840068 4 6 0 -1.513889 0.426096 0.693297 5 1 0 -2.255775 1.178571 0.992866 6 1 0 -0.518820 0.831647 0.465924 7 6 0 -2.561554 -1.538158 -1.436011 8 1 0 -1.515186 -1.342523 -1.703661 9 1 0 -2.863172 -2.592388 -1.486356 10 6 0 -3.414418 -0.576692 -1.074633 11 1 0 -4.457311 -0.835804 -0.816065 12 6 0 -3.104691 0.836189 -0.980729 13 1 0 -3.951570 1.471243 -0.662732 14 6 0 -1.919179 1.392139 -1.241257 15 1 0 -1.042451 0.813928 -1.560340 16 1 0 -1.752690 2.473254 -1.149683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 7 C 2.287551 2.310104 2.303062 3.080559 3.656988 8 H 2.381370 2.087128 2.846916 2.978829 3.765056 9 H 2.919044 2.730442 2.675736 3.960138 4.553637 10 C 2.355540 2.929367 2.130250 2.782655 2.949229 11 H 3.020197 3.669686 2.389087 3.540380 3.489512 12 C 2.674061 3.450541 2.803513 2.345462 2.175537 13 H 3.426002 4.346946 3.336413 2.978831 2.387966 14 C 2.924974 3.497523 3.491891 2.200000 2.269409 15 H 2.848873 3.071001 3.629714 2.334855 2.850260 16 H 3.776853 4.401893 4.366810 2.764862 2.553393 6 7 8 9 10 6 H 0.000000 7 C 3.661434 0.000000 8 H 3.229065 1.097632 0.000000 9 H 4.586001 1.097683 1.851067 0.000000 10 C 3.569485 1.335061 2.142254 2.129887 0.000000 11 H 4.464930 2.114599 3.114593 2.464986 1.105270 12 C 2.963032 2.477863 2.792121 3.474065 1.449476 13 H 3.669703 3.403909 3.864813 4.286731 2.156904 14 C 2.278075 3.006197 2.802750 4.102152 2.477862 15 H 2.092905 2.802755 2.212306 3.863093 2.792125 16 H 2.612948 4.102154 3.863088 5.196850 3.474067 11 12 13 14 15 11 H 0.000000 12 C 2.156908 0.000000 13 H 2.366802 1.105269 0.000000 14 C 3.403915 1.335064 2.114606 0.000000 15 H 3.864819 2.142260 3.114600 1.097631 0.000000 16 H 4.286740 2.129891 2.464999 1.097685 1.851065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355897 1.459025 -0.225539 2 1 0 -0.889564 1.916521 0.618412 3 1 0 -0.993156 1.199335 -1.081574 4 6 0 0.951522 1.238175 -0.212011 5 1 0 1.485189 0.780679 -1.055962 6 1 0 1.588781 1.497865 0.644024 7 6 0 -1.612974 -0.276941 0.573881 8 1 0 -1.163627 0.053807 1.519126 9 1 0 -2.697639 -0.125998 0.498868 10 6 0 -0.906266 -0.823184 -0.418374 11 1 0 -1.415504 -1.137006 -1.347791 12 6 0 0.523734 -1.059711 -0.406707 13 1 0 0.919496 -1.523223 -1.328742 14 6 0 1.352829 -0.767492 0.598083 15 1 0 1.018953 -0.307197 1.536938 16 1 0 2.429383 -0.974019 0.540706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5301120 3.9083705 2.6570613 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.672547811212 2.757157268195 -0.426206291313 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.681031524262 3.621699973259 1.168629022769 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.876793089332 2.266414247521 -2.043877716290 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.798116480332 2.339812270568 -0.400643321370 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.806600214673 1.475269573141 -1.995478649685 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 3.002361781832 2.830555295566 1.217028115810 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -3.048079573108 -0.523342002523 1.084477646984 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.198936611108 0.101679760569 2.870732209894 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -5.097799334602 -0.238100984325 0.942723190991 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 -1.712595200629 -1.555592929261 -0.790612124561 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -2.674914310111 -2.148629975873 -2.546955738177 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 0.989713143409 -2.002563409309 -0.768565596802 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.737596288609 -2.878474019591 -2.510958131221 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.556477200666 -1.450348999786 1.130212796244 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.925542985182 -0.580517713261 2.904392308043 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.590868162367 -1.840629344310 1.021786732775 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 144.1165321443 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) = 0.135681018346 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0063 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=1.65D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.35D-04 Max=3.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.38D-05 Max=5.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.39D-06 Max=1.05D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.82D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.32D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.50D-09 Max=2.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40004 -1.16052 -1.14492 -0.89384 -0.78941 Alpha occ. eigenvalues -- -0.70363 -0.62809 -0.58115 -0.54491 -0.52066 Alpha occ. eigenvalues -- -0.51470 -0.45521 -0.45207 -0.43759 -0.42076 Alpha occ. eigenvalues -- -0.33918 -0.32476 Alpha virt. eigenvalues -- 0.01702 0.06729 0.08805 0.14400 0.14408 Alpha virt. eigenvalues -- 0.15604 0.15690 0.16620 0.17181 0.18542 Alpha virt. eigenvalues -- 0.18763 0.19656 0.20683 0.20998 0.21437 Alpha virt. eigenvalues -- 0.21883 0.22631 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40004 -1.16052 -1.14492 -0.89384 -0.78941 1 1 C 1S 0.30762 0.41563 -0.35087 -0.06730 -0.45684 2 1PX 0.05871 0.17846 -0.01658 -0.04382 0.27094 3 1PY -0.06802 0.01584 0.01410 0.00187 -0.05288 4 1PZ 0.00666 0.00167 -0.00702 0.05941 -0.00733 5 2 H 1S 0.10250 0.12122 -0.14153 0.02296 -0.29390 6 3 H 1S 0.12496 0.09559 -0.14374 -0.04595 -0.27160 7 4 C 1S 0.30955 0.51774 -0.16491 -0.02926 0.45997 8 1PX -0.07783 -0.10632 0.12380 0.06156 0.27471 9 1PY -0.04629 0.02846 -0.07501 -0.02235 -0.03600 10 1PZ 0.00660 0.00571 0.00804 0.06120 0.00611 11 5 H 1S 0.12387 0.17204 -0.00634 -0.02092 0.27735 12 6 H 1S 0.10325 0.18302 -0.02880 0.04388 0.29178 13 7 C 1S 0.32408 -0.37688 -0.35522 0.40926 0.05692 14 1PX 0.08938 -0.03840 -0.01254 -0.07430 -0.01473 15 1PY -0.02283 0.07961 -0.00855 0.04841 -0.11639 16 1PZ -0.07748 0.08462 0.05910 0.09952 -0.05146 17 8 H 1S 0.11990 -0.10034 -0.11964 0.21892 -0.03524 18 9 H 1S 0.09005 -0.12798 -0.13604 0.20948 0.02268 19 10 C 1S 0.43597 -0.41118 -0.15866 -0.29094 0.14174 20 1PX 0.06014 0.06303 0.17250 -0.22014 -0.08116 21 1PY 0.04810 -0.00031 -0.09157 0.11107 -0.04509 22 1PZ 0.06797 -0.07838 -0.06313 0.19732 0.01191 23 11 H 1S 0.12599 -0.14134 -0.06040 -0.17122 0.08067 24 12 C 1S 0.44532 -0.10284 0.41738 -0.30225 -0.11396 25 1PX -0.03628 0.12960 0.15769 0.23467 -0.06972 26 1PY 0.06748 0.03865 -0.00503 0.03776 0.05098 27 1PZ 0.06991 0.01021 0.10167 0.19754 -0.04142 28 13 H 1S 0.12911 -0.03035 0.14814 -0.17596 -0.05220 29 14 C 1S 0.34123 0.08829 0.50234 0.39827 -0.08446 30 1PX -0.09093 0.03025 -0.05110 0.08682 0.03443 31 1PY 0.01095 0.05302 -0.05081 0.02940 0.11257 32 1PZ -0.08268 -0.00269 -0.10140 0.10419 0.03279 33 15 H 1S 0.12588 0.04525 0.14501 0.21769 0.00789 34 16 H 1S 0.09647 0.04392 0.18080 0.20557 -0.02601 6 7 8 9 10 O O O O O Eigenvalues -- -0.70363 -0.62809 -0.58115 -0.54491 -0.52066 1 1 C 1S -0.07509 -0.03495 0.01035 -0.02879 -0.01622 2 1PX 0.04895 0.06449 0.01738 -0.19665 -0.42395 3 1PY -0.00009 -0.02687 0.21137 -0.12453 0.05798 4 1PZ 0.03355 0.14986 0.37188 -0.20504 0.13233 5 2 H 1S -0.01417 0.03294 0.26896 -0.07441 0.24932 6 3 H 1S -0.08397 -0.13657 -0.23401 0.20986 0.09479 7 4 C 1S 0.08029 -0.00944 0.00655 -0.02627 -0.00682 8 1PX 0.03802 -0.05682 0.04414 0.15223 0.43353 9 1PY -0.01263 0.00199 0.20791 -0.17923 -0.06983 10 1PZ -0.05261 0.14984 0.37598 -0.19676 0.09785 11 5 H 1S 0.09152 -0.12351 -0.23864 0.20757 0.14375 12 6 H 1S 0.00377 0.05128 0.26960 -0.06897 0.23708 13 7 C 1S 0.26555 -0.03799 0.00450 0.01272 -0.02517 14 1PX -0.12191 0.31997 -0.12692 -0.03458 0.35729 15 1PY 0.11793 -0.00812 0.04674 0.23131 0.02415 16 1PZ 0.27487 0.15825 0.18212 0.30493 -0.10175 17 8 H 1S 0.24844 0.16906 0.11463 0.25000 0.03435 18 9 H 1S 0.20068 -0.23835 0.09061 0.04691 -0.28651 19 10 C 1S -0.32092 0.00994 0.02682 -0.03360 0.02935 20 1PX 0.15400 0.31469 0.05641 0.29029 -0.02651 21 1PY 0.00725 0.02528 -0.21890 -0.00652 0.18518 22 1PZ 0.11298 0.26960 -0.19220 -0.23286 0.16529 23 11 H 1S -0.24780 -0.25050 0.15517 0.03751 -0.12289 24 12 C 1S 0.32199 0.01514 0.03857 -0.03884 -0.01530 25 1PX 0.15214 -0.29255 -0.11712 -0.27228 0.09012 26 1PY -0.05998 0.13013 -0.19568 0.07862 0.04020 27 1PZ -0.11411 0.26098 -0.19584 -0.25328 -0.12400 28 13 H 1S 0.25260 -0.24663 0.16452 0.04745 0.08277 29 14 C 1S -0.26455 -0.04705 0.00029 0.01035 -0.06322 30 1PX -0.14297 -0.31729 0.12444 0.13860 0.20436 31 1PY -0.07614 0.10489 0.00030 0.20095 0.03155 32 1PZ -0.28325 0.14869 0.18283 0.29853 -0.16021 33 15 H 1S -0.25415 0.16786 0.11354 0.23360 -0.16336 34 16 H 1S -0.19573 -0.25031 0.08319 0.07479 0.12877 11 12 13 14 15 O O O O O Eigenvalues -- -0.51470 -0.45521 -0.45207 -0.43759 -0.42076 1 1 C 1S 0.00702 -0.04810 -0.02303 -0.00073 0.01187 2 1PX 0.31278 0.13798 0.04725 -0.00635 0.01278 3 1PY -0.04265 -0.32898 -0.01580 -0.01301 0.16941 4 1PZ -0.04146 0.20421 0.17129 0.04032 0.40223 5 2 H 1S -0.15333 -0.07486 0.09693 0.01663 0.36629 6 3 H 1S -0.12567 -0.13621 -0.14343 -0.01849 -0.34707 7 4 C 1S 0.01623 -0.05299 0.00379 -0.00150 -0.01366 8 1PX -0.28593 -0.24626 -0.04982 0.00600 -0.03185 9 1PY 0.08457 -0.24857 -0.10247 0.00707 -0.19115 10 1PZ -0.11392 0.26027 -0.07461 0.08422 -0.38283 11 5 H 1S -0.05270 -0.19108 0.07363 -0.05816 0.34445 12 6 H 1S -0.17474 -0.02812 -0.11681 0.05721 -0.35960 13 7 C 1S 0.05498 0.00249 -0.04015 -0.00295 -0.00898 14 1PX 0.32247 0.05060 0.10693 -0.28757 -0.07453 15 1PY -0.11940 0.24043 0.15206 0.07380 -0.08434 16 1PZ 0.12194 -0.17945 0.30657 -0.12830 -0.12794 17 8 H 1S 0.16902 -0.04409 0.29316 -0.22323 -0.13742 18 9 H 1S -0.24632 -0.00753 -0.12497 0.29245 0.06371 19 10 C 1S 0.03438 -0.02840 0.08279 0.04293 0.01111 20 1PX 0.05099 -0.02989 -0.03509 0.39302 -0.00530 21 1PY -0.02497 0.37777 -0.08663 0.06429 -0.03732 22 1PZ 0.21697 -0.13974 -0.33469 0.09258 0.10179 23 11 H 1S -0.13607 -0.00062 0.34635 -0.23630 -0.07376 24 12 C 1S -0.03863 0.00247 -0.08923 0.03997 -0.00468 25 1PX -0.05487 0.14331 0.06351 -0.34842 -0.04488 26 1PY -0.17016 0.29849 0.20568 0.19154 0.05723 27 1PZ -0.20487 -0.27886 0.24707 0.11537 -0.09379 28 13 H 1S 0.15228 0.13979 -0.30389 -0.26217 0.04443 29 14 C 1S 0.00514 -0.02069 0.03591 -0.00218 0.00509 30 1PX 0.41524 0.04380 0.05405 0.30389 -0.00512 31 1PY -0.14886 0.31338 -0.06738 -0.04230 0.10847 32 1PZ 0.05744 -0.06760 -0.34396 -0.15869 0.11022 33 15 H 1S -0.09731 0.05189 -0.27587 -0.25612 0.11047 34 16 H 1S 0.34992 -0.03175 0.09957 0.30370 -0.02591 16 17 18 19 20 O O V V V Eigenvalues -- -0.33918 -0.32476 0.01702 0.06729 0.08805 1 1 C 1S -0.07882 -0.02361 0.00249 0.01655 -0.00781 2 1PX 0.07853 0.12328 0.03145 -0.11738 0.02253 3 1PY 0.06346 0.54929 0.08965 -0.57282 0.22919 4 1PZ 0.04777 -0.21406 -0.07254 0.23154 -0.12565 5 2 H 1S -0.00309 -0.00362 -0.04825 -0.01784 -0.02843 6 3 H 1S -0.11299 -0.02763 -0.01268 0.00524 -0.00809 7 4 C 1S 0.05404 -0.06260 0.00548 -0.01823 0.00684 8 1PX 0.06163 0.02686 -0.01910 0.08427 -0.05999 9 1PY 0.25571 0.48635 -0.00049 0.58289 -0.24238 10 1PZ -0.15965 -0.15519 -0.02664 -0.24236 0.12188 11 5 H 1S 0.07342 -0.07980 -0.02189 -0.01066 0.00645 12 6 H 1S -0.00678 -0.01416 -0.05561 0.01717 0.04943 13 7 C 1S 0.01392 0.03490 0.00818 -0.01784 0.00760 14 1PX 0.10173 0.03808 0.09305 0.01598 0.06204 15 1PY 0.52935 -0.01358 0.52491 0.10512 0.37412 16 1PZ -0.22593 0.01769 -0.22128 -0.03102 -0.16424 17 8 H 1S 0.01265 0.04625 0.01100 -0.04586 0.02313 18 9 H 1S -0.00611 -0.02329 -0.00444 0.01881 -0.00961 19 10 C 1S 0.01427 0.03055 0.00301 -0.00636 0.00361 20 1PX 0.07370 0.02950 -0.06350 -0.01341 -0.08864 21 1PY 0.45365 0.17509 -0.35379 -0.30265 -0.43553 22 1PZ -0.18977 -0.04592 0.15661 0.11459 0.19330 23 11 H 1S 0.00420 -0.00636 0.00017 0.01404 -0.00625 24 12 C 1S 0.00797 0.03631 0.00169 0.00493 -0.00368 25 1PX -0.04048 0.07231 -0.06425 0.08773 0.05827 26 1PY -0.23018 0.42116 -0.37387 0.24199 0.45068 27 1PZ 0.11379 -0.15046 0.16151 -0.08466 -0.20261 28 13 H 1S -0.00599 -0.00450 0.00156 -0.00500 0.00229 29 14 C 1S 0.01135 0.04333 0.00641 0.01036 -0.00506 30 1PX -0.08511 0.01383 0.08511 -0.00555 -0.06822 31 1PY -0.40771 0.31389 0.51712 -0.02376 -0.40026 32 1PZ 0.18502 -0.11630 -0.21617 -0.00385 0.17543 33 15 H 1S 0.02211 0.05150 0.00451 0.05608 -0.02882 34 16 H 1S -0.00787 -0.01696 -0.00175 -0.00416 0.00227 21 22 23 24 25 V V V V V Eigenvalues -- 0.14400 0.14408 0.15604 0.15690 0.16620 1 1 C 1S -0.00773 0.04365 0.04468 0.02859 0.01538 2 1PX -0.02421 -0.00486 -0.03086 -0.00293 -0.00646 3 1PY -0.01400 0.04615 -0.01887 0.17820 0.01354 4 1PZ 0.00847 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1S 0.01422 -0.24680 0.31852 0.08984 0.03677 25 1PX -0.28618 0.21897 0.03105 -0.00514 0.08493 26 1PY 0.16694 -0.00259 -0.05280 -0.00882 0.03444 27 1PZ 0.26260 0.08312 -0.09151 -0.04684 0.11931 28 13 H 1S 0.38683 0.20147 -0.36462 -0.12386 0.04728 29 14 C 1S -0.04018 0.10259 -0.28255 -0.07305 -0.38559 30 1PX -0.28880 0.10824 0.06756 -0.00115 -0.17302 31 1PY 0.16810 -0.01240 -0.03227 -0.01369 -0.00535 32 1PZ 0.26921 0.02821 -0.05400 -0.01608 -0.08589 33 15 H 1S -0.34844 -0.06352 0.31309 0.08808 0.29395 34 16 H 1S 0.36313 -0.19797 0.15644 0.05538 0.43335 26 27 28 29 30 V V V V V Eigenvalues -- 0.17181 0.18542 0.18763 0.19656 0.20683 1 1 C 1S 0.38145 -0.00789 0.05854 -0.33464 0.08826 2 1PX -0.13356 0.02114 -0.05537 0.30700 -0.08038 3 1PY 0.03448 -0.02205 0.00581 -0.04892 0.01786 4 1PZ 0.02592 0.01869 -0.01563 0.02216 0.01400 5 2 H 1S -0.39001 0.00695 -0.05096 0.35286 -0.09881 6 3 H 1S -0.35781 0.03119 -0.08010 0.38805 -0.09056 7 4 C 1S -0.40602 0.01844 0.04548 -0.30067 0.08245 8 1PX -0.16140 0.03876 0.04042 -0.30601 0.07913 9 1PY 0.01948 0.01787 -0.00689 0.05894 -0.01990 10 1PZ -0.02411 -0.00803 -0.02371 0.01898 -0.00257 11 5 H 1S 0.38963 -0.03209 -0.06703 0.36312 -0.09627 12 6 H 1S 0.41214 -0.02913 -0.02981 0.32229 -0.08246 13 7 C 1S -0.01449 -0.17931 0.11366 -0.01818 -0.15422 14 1PX -0.04234 0.14693 0.41020 0.04760 -0.14185 15 1PY -0.02247 -0.15269 -0.04109 0.06073 0.18177 16 1PZ -0.02609 -0.29608 0.07250 0.11168 0.38123 17 8 H 1S 0.06546 0.33765 -0.23846 -0.09600 -0.12960 18 9 H 1S -0.01635 0.23718 0.24958 0.04074 -0.00621 19 10 C 1S 0.01509 -0.29475 -0.00259 0.06118 0.31419 20 1PX -0.04096 -0.05124 -0.04989 -0.06792 -0.27595 21 1PY 0.00842 0.04793 -0.12219 -0.00358 0.10530 22 1PZ -0.04855 0.10196 -0.31153 0.01193 0.12547 23 11 H 1S -0.05091 0.26055 -0.24934 -0.06490 -0.17892 24 12 C 1S -0.01784 0.29600 0.00597 0.06849 0.31685 25 1PX -0.05255 -0.06150 0.01441 0.07214 0.28442 26 1PY 0.00120 -0.02536 -0.13463 -0.02918 0.01445 27 1PZ 0.03930 -0.09386 -0.31335 0.01365 0.13315 28 13 H 1S 0.04722 -0.25492 -0.25862 -0.07292 -0.17586 29 14 C 1S 0.06673 0.17028 0.11821 -0.01404 -0.15663 30 1PX 0.00749 0.19496 -0.39692 -0.01537 0.19057 31 1PY 0.04291 0.09299 0.09742 0.08296 0.12233 32 1PZ 0.02948 0.29253 0.07543 0.12015 0.37916 33 15 H 1S -0.09572 -0.32217 -0.24830 -0.10434 -0.12295 34 16 H 1S -0.05674 -0.24002 0.24248 0.03065 -0.00809 31 32 33 34 V V V V Eigenvalues -- 0.20998 0.21437 0.21883 0.22631 1 1 C 1S 0.01100 -0.00758 -0.04748 0.31915 2 1PX -0.01655 0.06210 -0.08676 0.61037 3 1PY -0.03686 0.20342 0.00026 -0.11171 4 1PZ -0.10537 0.47972 -0.07083 -0.02442 5 2 H 1S 0.05538 -0.29957 0.03679 0.06033 6 3 H 1S -0.08544 0.34183 -0.04622 0.02628 7 4 C 1S -0.00682 0.00408 0.05295 -0.32394 8 1PX -0.00204 -0.00128 -0.07867 0.60746 9 1PY 0.03858 -0.20915 0.02521 -0.09352 10 1PZ 0.10069 -0.46787 0.06962 0.03704 11 5 H 1S 0.07608 -0.32729 0.04050 -0.02111 12 6 H 1S -0.05604 0.29298 -0.04234 -0.05552 13 7 C 1S 0.04844 0.04357 0.22822 0.04872 14 1PX -0.27248 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.89034 12 6 H 1S 0.00000 0.89227 13 7 C 1S 0.00000 0.00000 1.24582 14 1PX 0.00000 0.00000 0.00000 0.99120 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96242 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98310 17 8 H 1S 0.00000 0.88504 18 9 H 1S 0.00000 0.00000 0.88697 19 10 C 1S 0.00000 0.00000 0.00000 1.21359 20 1PX 0.00000 0.00000 0.00000 0.00000 0.93764 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00166 22 1PZ 0.00000 0.98685 23 11 H 1S 0.00000 0.00000 0.87974 24 12 C 1S 0.00000 0.00000 0.00000 1.21406 25 1PX 0.00000 0.00000 0.00000 0.00000 0.93095 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.01479 27 1PZ 0.00000 0.98710 28 13 H 1S 0.00000 0.00000 0.87974 29 14 C 1S 0.00000 0.00000 0.00000 1.24484 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99033 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.96089 32 1PZ 0.00000 0.98175 33 15 H 1S 0.00000 0.00000 0.88501 34 16 H 1S 0.00000 0.00000 0.00000 0.88709 Gross orbital populations: 1 1 1 C 1S 1.24317 2 1PX 0.95368 3 1PY 1.03410 4 1PZ 1.01879 5 2 H 1S 0.89285 6 3 H 1S 0.88805 7 4 C 1S 1.24184 8 1PX 0.96030 9 1PY 1.01743 10 1PZ 1.01660 11 5 H 1S 0.89034 12 6 H 1S 0.89227 13 7 C 1S 1.24582 14 1PX 0.99120 15 1PY 0.96242 16 1PZ 0.98310 17 8 H 1S 0.88504 18 9 H 1S 0.88697 19 10 C 1S 1.21359 20 1PX 0.93764 21 1PY 1.00166 22 1PZ 0.98685 23 11 H 1S 0.87974 24 12 C 1S 1.21406 25 1PX 0.93095 26 1PY 1.01479 27 1PZ 0.98710 28 13 H 1S 0.87974 29 14 C 1S 1.24484 30 1PX 0.99033 31 1PY 0.96089 32 1PZ 0.98175 33 15 H 1S 0.88501 34 16 H 1S 0.88709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249749 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892854 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888049 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.236167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890343 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892274 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 4.182534 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886967 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.139735 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879736 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146908 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.879744 0.000000 0.000000 0.000000 14 C 0.000000 4.177801 0.000000 0.000000 15 H 0.000000 0.000000 0.885009 0.000000 16 H 0.000000 0.000000 0.000000 0.887088 Mulliken charges: 1 1 C -0.249749 2 H 0.107146 3 H 0.111951 4 C -0.236167 5 H 0.109657 6 H 0.107726 7 C -0.182534 8 H 0.114958 9 H 0.113033 10 C -0.139735 11 H 0.120264 12 C -0.146908 13 H 0.120256 14 C -0.177801 15 H 0.114991 16 H 0.112912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030652 4 C -0.018784 7 C 0.045457 10 C -0.019471 12 C -0.026652 14 C 0.050102 APT charges: 1 1 C -0.249749 2 H 0.107146 3 H 0.111951 4 C -0.236167 5 H 0.109657 6 H 0.107726 7 C -0.182534 8 H 0.114958 9 H 0.113033 10 C -0.139735 11 H 0.120264 12 C -0.146908 13 H 0.120256 14 C -0.177801 15 H 0.114991 16 H 0.112912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030652 4 C -0.018784 7 C 0.045457 10 C -0.019471 12 C -0.026652 14 C 0.050102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0504 Y= -0.4095 Z= 0.3102 Tot= 0.5162 N-N= 1.441165321443D+02 E-N=-2.438743461765D+02 KE=-2.146445324183D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.400043 -1.294001 2 O -1.160520 -1.061822 3 O -1.144917 -1.045528 4 O -0.893839 -0.837520 5 O -0.789414 -0.770132 6 O -0.703631 -0.675679 7 O -0.628092 -0.595242 8 O -0.581151 -0.559208 9 O -0.544909 -0.488509 10 O -0.520658 -0.485362 11 O -0.514696 -0.485069 12 O -0.455210 -0.431559 13 O -0.452074 -0.454020 14 O -0.437593 -0.437424 15 O -0.420761 -0.455671 16 O -0.339181 -0.337198 17 O -0.324761 -0.318283 18 V 0.017023 -0.241981 19 V 0.067288 -0.213928 20 V 0.088047 -0.198701 21 V 0.144001 -0.246104 22 V 0.144080 -0.239862 23 V 0.156039 -0.274423 24 V 0.156897 -0.258166 25 V 0.166196 -0.256630 26 V 0.171805 -0.277523 27 V 0.185420 -0.221642 28 V 0.187631 -0.194386 29 V 0.196557 -0.234438 30 V 0.206830 -0.142729 31 V 0.209983 -0.149528 32 V 0.214365 -0.190800 33 V 0.218829 -0.117609 34 V 0.226310 -0.114806 Total kinetic energy from orbitals=-2.146445324183D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.621 -6.154 22.307 1.951 11.670 37.211 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 0.019134678 -0.019182724 0.036797096 2 1 0.003844338 -0.001502880 0.006785660 3 1 0.002880140 -0.003050297 0.018235661 4 6 0.023637475 0.002864406 0.041810348 5 1 0.003273440 0.000363975 0.018825934 6 1 0.004869662 -0.000763753 0.007514637 7 6 -0.000473467 -0.010729172 -0.025662640 8 1 -0.000025699 -0.000093436 -0.007539234 9 1 0.000006288 -0.000365261 0.000558330 10 6 -0.025775331 0.017684517 -0.025535929 11 1 -0.000370419 -0.000036746 -0.000168545 12 6 -0.034747339 -0.002513576 -0.029956605 13 1 -0.000319222 0.000157864 -0.000275982 14 6 0.003765060 0.015678181 -0.031990911 15 1 0.000333906 0.000830920 -0.009188681 16 1 -0.000033509 0.000657982 -0.000209141 ------------------------------------------------------------------- Cartesian Forces: Max 0.041810348 RMS 0.015277574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038378641 RMS 0.007453992 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 --- 0.00481 0.00638 0.00755 0.01063 0.01277 Eigenvalues --- 0.01397 0.01549 0.01598 0.01727 0.01922 Eigenvalues --- 0.02091 0.02223 0.02347 0.02484 0.02641 Eigenvalues --- 0.03175 0.04383 0.04523 0.05197 0.05344 Eigenvalues --- 0.06339 0.08179 0.08619 0.09124 0.09453 Eigenvalues --- 0.09844 0.11202 0.11640 0.28177 0.29470 Eigenvalues --- 0.30403 0.31605 0.33186 0.34366 0.35522 Eigenvalues --- 0.35764 0.36674 0.37269 0.42882 0.64611 Eigenvalues --- 0.72675 0.79492 Eigenvectors required to have negative eigenvalues: D49 D50 D46 D48 D43 1 0.25242 0.22738 0.22324 0.21606 0.20071 D47 D45 D31 D44 D29 1 0.19820 0.18688 -0.18151 0.17566 -0.16997 RFO step: Lambda0=4.832750020D-03 Lambda=-4.30056507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.073 Iteration 1 RMS(Cart)= 0.08946065 RMS(Int)= 0.00888402 Iteration 2 RMS(Cart)= 0.00820922 RMS(Int)= 0.00297113 Iteration 3 RMS(Cart)= 0.00005907 RMS(Int)= 0.00297051 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00297051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.00235 0.00000 -0.00227 -0.00126 2.07430 R2 2.07555 0.00899 0.00000 -0.00066 0.00092 2.07647 R3 2.50580 0.01432 0.00000 0.00215 0.00405 2.50985 R4 3.94410 0.02439 0.00000 0.13734 0.13877 4.08287 R5 4.02559 0.03838 0.00000 0.02993 0.02964 4.05523 R6 2.07557 0.00614 0.00000 0.00595 0.01066 2.08623 R7 2.07555 0.00192 0.00000 -0.00228 0.00007 2.07562 R8 4.15740 0.03042 0.00000 -0.01818 -0.02596 4.13143 R9 4.11117 0.03293 0.00000 -0.02593 -0.02693 4.08424 R10 3.95502 0.01778 0.00000 0.02026 0.02333 3.97834 R11 2.07422 0.00373 0.00000 -0.00294 -0.00405 2.07018 R12 2.07432 0.00032 0.00000 0.00019 0.00019 2.07451 R13 2.52290 0.01577 0.00000 0.00148 0.00054 2.52344 R14 2.08866 0.00032 0.00000 -0.00162 -0.00162 2.08704 R15 2.73911 0.00249 0.00000 0.00060 -0.00113 2.73798 R16 2.08866 0.00026 0.00000 -0.00155 -0.00155 2.08710 R17 2.52291 0.01704 0.00000 0.00449 0.00564 2.52854 R18 2.07422 0.00322 0.00000 0.00186 0.00234 2.07656 R19 2.07432 0.00063 0.00000 -0.00133 -0.00133 2.07299 A1 1.99923 0.00136 0.00000 -0.00302 -0.00096 1.99827 A2 2.14196 0.00426 0.00000 0.01640 0.01871 2.16067 A3 2.14200 -0.00562 0.00000 -0.01338 -0.01778 2.12421 A4 1.59446 0.00310 0.00000 0.00684 0.00395 1.59840 A5 1.52896 0.00745 0.00000 -0.01343 -0.01931 1.50965 A6 2.14196 -0.00263 0.00000 -0.01999 -0.02101 2.12094 A7 2.14200 0.00105 0.00000 0.01450 0.01535 2.15735 A8 1.91288 -0.00117 0.00000 -0.03190 -0.03711 1.87577 A9 1.99923 0.00158 0.00000 0.00548 0.00565 2.00489 A10 1.38428 -0.00242 0.00000 0.06441 0.06653 1.45081 A11 1.39258 -0.00128 0.00000 -0.02287 -0.02261 1.36997 A12 1.47899 0.00668 0.00000 0.02791 0.02060 1.49959 A13 1.54142 0.00285 0.00000 -0.04717 -0.05285 1.48857 A14 2.00638 0.00015 0.00000 0.00039 0.00092 2.00730 A15 2.14913 -0.00017 0.00000 -0.00185 -0.00295 2.14618 A16 2.12768 0.00002 0.00000 0.00145 0.00192 2.12960 A17 1.52182 0.00849 0.00000 -0.01590 -0.01747 1.50435 A18 1.39117 -0.00106 0.00000 -0.03881 -0.03660 1.35457 A19 1.55978 0.00444 0.00000 -0.09156 -0.08900 1.47078 A20 1.76978 -0.00351 0.00000 0.10346 0.09839 1.86817 A21 2.09123 -0.00025 0.00000 0.00976 0.00789 2.09913 A22 2.19323 0.00166 0.00000 -0.01712 -0.01912 2.17412 A23 1.99872 -0.00141 0.00000 0.00736 0.01076 2.00948 A24 1.87083 0.00053 0.00000 -0.11688 -0.12295 1.74789 A25 1.51833 0.00311 0.00000 0.07996 0.08514 1.60347 A26 1.33357 -0.00398 0.00000 0.05649 0.05628 1.38985 A27 1.99871 -0.00090 0.00000 0.00810 0.01216 2.01087 A28 2.19323 0.00042 0.00000 -0.01018 -0.01236 2.18087 A29 2.09125 0.00048 0.00000 0.00208 -0.00003 2.09122 A30 1.37875 0.00535 0.00000 0.01988 0.01687 1.39562 A31 1.44765 -0.00320 0.00000 -0.02857 -0.02908 1.41857 A32 1.90835 -0.00298 0.00000 0.02947 0.02894 1.93729 A33 2.14914 0.00217 0.00000 -0.00785 -0.01051 2.13863 A34 2.12767 -0.00195 0.00000 0.01300 0.01430 2.14198 A35 2.00637 -0.00022 0.00000 -0.00515 -0.00403 2.00234 A36 1.48463 0.00419 0.00000 -0.04233 -0.04638 1.43825 D1 1.61405 -0.00861 0.00000 -0.06806 -0.06600 1.54804 D2 -1.52754 0.00155 0.00000 -0.07849 -0.07448 -1.60203 D3 -1.78529 0.00676 0.00000 -0.04108 -0.03986 -1.82515 D4 1.35630 -0.00340 0.00000 -0.03065 -0.03158 1.32472 D5 3.14159 -0.00922 0.00000 -0.07937 -0.08212 3.05947 D6 0.00000 -0.00257 0.00000 -0.08799 -0.08608 -0.08608 D7 1.57595 -0.00455 0.00000 -0.13174 -0.13315 1.44280 D8 0.00000 0.00176 0.00000 -0.09065 -0.09119 -0.09119 D9 3.14159 0.00841 0.00000 -0.09926 -0.09515 3.04644 D10 -1.56564 0.00644 0.00000 -0.14302 -0.14221 -1.70786 D11 -0.94218 -0.00145 0.00000 0.09887 0.10016 -0.84203 D12 1.17793 -0.00105 0.00000 0.09898 0.09907 1.27699 D13 -3.00227 -0.00214 0.00000 0.13351 0.13820 -2.86408 D14 -0.99677 -0.00291 0.00000 0.12959 0.13223 -0.86455 D15 -1.27744 0.00139 0.00000 -0.04098 -0.04128 -1.31872 D16 1.86415 -0.00476 0.00000 -0.03301 -0.03764 1.82651 D17 0.58186 -0.00148 0.00000 -0.03921 -0.04510 0.53676 D18 1.44612 -0.00012 0.00000 -0.10662 -0.10839 1.33772 D19 -1.69548 0.00603 0.00000 -0.11459 -0.11212 -1.80760 D20 -0.41829 0.00206 0.00000 -0.05468 -0.04958 -0.46787 D21 0.97425 -0.00044 0.00000 0.14837 0.14533 1.11958 D22 -1.22166 -0.00223 0.00000 0.15311 0.15207 -1.06958 D23 3.07141 -0.00088 0.00000 0.16736 0.16599 -3.04578 D24 -1.13964 0.00307 0.00000 0.14996 0.14845 -0.99119 D25 2.94763 0.00128 0.00000 0.15470 0.15519 3.10282 D26 0.95752 0.00263 0.00000 0.16895 0.16911 1.12663 D27 3.09072 0.00027 0.00000 0.15656 0.15601 -3.03646 D28 0.89481 -0.00152 0.00000 0.16131 0.16275 1.05756 D29 -1.09530 -0.00017 0.00000 0.17555 0.17667 -0.91864 D30 0.99993 0.00224 0.00000 0.16424 0.16064 1.16058 D31 3.00278 0.00233 0.00000 0.18814 0.18292 -3.09749 D32 -1.15690 0.00268 0.00000 0.15311 0.15355 -1.00334 D33 0.93439 0.00072 0.00000 0.15869 0.15642 1.09081 D34 -1.56880 0.00188 0.00000 0.00933 0.00623 -1.56257 D35 1.57279 -0.00412 0.00000 -0.00431 -0.00903 1.56376 D36 -1.68804 0.00996 0.00000 -0.08577 -0.08279 -1.77083 D37 3.14159 0.00530 0.00000 0.04790 0.04911 -3.09248 D38 0.00000 0.00472 0.00000 0.01645 0.01458 0.01458 D39 1.45355 0.00355 0.00000 -0.10033 -0.09910 1.35446 D40 0.00000 -0.00112 0.00000 0.03333 0.03280 0.03280 D41 3.14159 -0.00169 0.00000 0.00188 -0.00173 3.13986 D42 0.00115 -0.00014 0.00000 -0.16991 -0.16885 -0.16771 D43 -1.65051 -0.00367 0.00000 -0.20848 -0.20924 -1.85975 D44 1.49108 -0.00466 0.00000 -0.18272 -0.18610 1.30498 D45 -1.48994 0.00340 0.00000 -0.19215 -0.18718 -1.67712 D46 3.14159 -0.00013 0.00000 -0.23071 -0.22757 2.91402 D47 0.00000 -0.00112 0.00000 -0.20496 -0.20443 -0.20443 D48 1.65166 0.00286 0.00000 -0.22213 -0.22013 1.43152 D49 0.00000 -0.00068 0.00000 -0.26070 -0.26052 -0.26052 D50 3.14159 -0.00167 0.00000 -0.23494 -0.23738 2.90421 D51 0.48215 -0.00312 0.00000 -0.03209 -0.03617 0.44598 D52 1.77293 -0.00406 0.00000 -0.05031 -0.05620 1.71673 D53 -1.36866 -0.00281 0.00000 -0.07827 -0.08066 -1.44932 D54 -1.29078 -0.00101 0.00000 0.07265 0.07521 -1.21557 D55 0.00000 -0.00195 0.00000 0.05443 0.05518 0.05518 D56 3.14159 -0.00071 0.00000 0.02646 0.03072 -3.11087 D57 1.85081 -0.00205 0.00000 0.09965 0.09935 1.95016 D58 3.14159 -0.00299 0.00000 0.08144 0.07932 -3.06228 D59 0.00000 -0.00175 0.00000 0.05347 0.05486 0.05486 D60 -0.41632 0.00238 0.00000 -0.05425 -0.04968 -0.46600 D61 -1.67143 -0.00119 0.00000 -0.06087 -0.05332 -1.72475 D62 1.47017 -0.00235 0.00000 -0.03469 -0.03067 1.43950 Item Value Threshold Converged? Maximum Force 0.038379 0.000450 NO RMS Force 0.007454 0.000300 NO Maximum Displacement 0.386838 0.001800 NO RMS Displacement 0.093078 0.001200 NO Predicted change in Energy=-1.516761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735995 -0.880767 0.574668 2 1 0 -0.947271 -1.554578 0.215808 3 1 0 -2.686754 -1.377930 0.811921 4 6 0 -1.575860 0.428809 0.727517 5 1 0 -2.416327 1.083044 1.017988 6 1 0 -0.617139 0.944986 0.583196 7 6 0 -2.610378 -1.520737 -1.453554 8 1 0 -1.600495 -1.326294 -1.830951 9 1 0 -2.903888 -2.578423 -1.436703 10 6 0 -3.425286 -0.552987 -1.026307 11 1 0 -4.417630 -0.803600 -0.611359 12 6 0 -3.094698 0.857663 -1.021666 13 1 0 -3.946451 1.539966 -0.852007 14 6 0 -1.871555 1.359077 -1.228729 15 1 0 -1.007222 0.726403 -1.474018 16 1 0 -1.656808 2.434109 -1.189293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097674 0.000000 3 H 1.098818 1.847257 0.000000 4 C 1.328155 2.142614 2.122619 0.000000 5 H 2.125074 3.123887 2.484348 1.103985 0.000000 6 H 2.141328 2.547898 3.119544 1.098368 1.856120 7 C 2.299520 2.356659 2.271256 3.102906 3.595254 8 H 2.450277 2.160564 2.857866 3.102700 3.819286 9 H 2.879518 2.758152 2.558250 3.935854 4.435038 10 C 2.350375 2.947303 2.145936 2.731336 2.806017 11 H 2.933220 3.645760 2.313333 3.374474 3.196781 12 C 2.723324 3.458568 2.919989 2.355934 2.161289 13 H 3.575118 4.439765 3.587424 3.057657 2.459051 14 C 2.878806 3.380884 3.509987 2.186260 2.328241 15 H 2.703927 2.839363 3.531935 2.293178 2.884937 16 H 3.755827 4.288051 4.426882 2.775237 2.697097 6 7 8 9 10 6 H 0.000000 7 C 3.768440 0.000000 8 H 3.457428 1.095491 0.000000 9 H 4.660861 1.097785 1.849889 0.000000 10 C 3.566527 1.335349 2.139000 2.131355 0.000000 11 H 4.350660 2.118900 3.113979 2.474390 1.104416 12 C 2.953220 2.465336 2.767174 3.466317 1.448876 13 H 3.673980 3.393355 3.831095 4.288350 2.163896 14 C 2.242344 2.981566 2.765387 4.075889 2.472052 15 H 2.105249 2.760465 2.166320 3.810592 2.772060 16 H 2.537739 4.076756 3.815171 5.171257 3.475172 11 12 13 14 15 11 H 0.000000 12 C 2.162936 0.000000 13 H 2.402545 1.104448 0.000000 14 C 3.397177 1.338047 2.116561 0.000000 15 H 3.836140 2.139955 3.112531 1.098870 0.000000 16 H 4.294054 2.140282 2.481071 1.096980 1.849132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345656 1.475162 -0.144695 2 1 0 -0.796055 1.888220 0.767123 3 1 0 -1.057586 1.290356 -0.961032 4 6 0 0.951013 1.220592 -0.278258 5 1 0 1.353406 0.734085 -1.183892 6 1 0 1.701617 1.472687 0.482960 7 6 0 -1.617914 -0.309818 0.550286 8 1 0 -1.196526 -0.090261 1.537366 9 1 0 -2.688589 -0.091981 0.443823 10 6 0 -0.889123 -0.789596 -0.460572 11 1 0 -1.349697 -0.951494 -1.451226 12 6 0 0.525204 -1.094207 -0.382267 13 1 0 0.926047 -1.687225 -1.223374 14 6 0 1.332348 -0.734636 0.622520 15 1 0 0.966453 -0.208450 1.515137 16 1 0 2.405701 -0.960924 0.631033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172820 3.9332321 2.6762033 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 144.2078201487 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002357 0.000603 0.001919 Ang= -0.36 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) = 0.135573931557 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0063 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 0.020686807 -0.017908110 0.034458496 2 1 0.004369052 -0.000222963 0.006430652 3 1 0.003740591 -0.004495266 0.016637856 4 6 0.017578313 0.002721186 0.044416369 5 1 0.005492478 -0.001298338 0.018152555 6 1 0.003865613 -0.000822338 0.007056509 7 6 -0.002699586 -0.011795690 -0.022817893 8 1 0.000450863 -0.000014588 -0.007296550 9 1 -0.000058585 -0.000330443 0.000223102 10 6 -0.025263509 0.017504018 -0.023902429 11 1 -0.001469106 0.000583418 -0.002260978 12 6 -0.030317902 0.001275265 -0.031361979 13 1 -0.000137961 -0.000412095 0.002368213 14 6 0.003480351 0.013205739 -0.033082347 15 1 0.001521536 0.001198332 -0.008689265 16 1 -0.001238954 0.000811874 -0.000332309 ------------------------------------------------------------------- Cartesian Forces: Max 0.044416369 RMS 0.014818680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037344695 RMS 0.007227718 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 --- 0.00499 0.00638 0.00755 0.01062 0.01276 Eigenvalues --- 0.01396 0.01549 0.01597 0.01726 0.01921 Eigenvalues --- 0.02091 0.02218 0.02345 0.02479 0.02638 Eigenvalues --- 0.03165 0.04374 0.04512 0.05185 0.05337 Eigenvalues --- 0.06320 0.08122 0.08592 0.09099 0.09421 Eigenvalues --- 0.09836 0.11178 0.11616 0.28088 0.29423 Eigenvalues --- 0.30361 0.31573 0.33102 0.34349 0.35518 Eigenvalues --- 0.35747 0.36669 0.37260 0.42793 0.64443 Eigenvalues --- 0.72589 0.79393 Eigenvectors required to have negative eigenvalues: D49 D46 D50 D48 D43 1 0.26662 0.23900 0.22674 0.21530 0.21409 D47 D45 D44 D29 D42 1 0.19912 0.18767 0.17421 -0.16356 0.16276 RFO step: Lambda0=6.892164410D-03 Lambda=-4.17006646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.06551406 RMS(Int)= 0.00311122 Iteration 2 RMS(Cart)= 0.00312736 RMS(Int)= 0.00136408 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00136407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07430 0.00184 0.00000 -0.00091 -0.00044 2.07386 R2 2.07647 0.00785 0.00000 0.00082 0.00139 2.07786 R3 2.50985 0.01262 0.00000 0.00373 0.00489 2.51474 R4 4.08287 0.02343 0.00000 0.16028 0.16088 4.24375 R5 4.05523 0.03734 0.00000 0.11175 0.11097 4.16620 R6 2.08623 0.00466 0.00000 0.00618 0.00774 2.09397 R7 2.07562 0.00113 0.00000 0.00045 0.00196 2.07758 R8 4.13143 0.02997 0.00000 0.09170 0.08888 4.22031 R9 4.08424 0.03212 0.00000 0.06607 0.06663 4.15087 R10 3.97834 0.01737 0.00000 0.06172 0.06218 4.04052 R11 2.07018 0.00379 0.00000 -0.00166 -0.00257 2.06760 R12 2.07451 0.00034 0.00000 -0.00018 -0.00018 2.07434 R13 2.52344 0.01545 0.00000 0.00092 0.00063 2.52407 R14 2.08704 0.00034 0.00000 -0.00087 -0.00087 2.08617 R15 2.73798 0.00345 0.00000 0.00231 0.00147 2.73945 R16 2.08710 0.00022 0.00000 -0.00096 -0.00096 2.08614 R17 2.52854 0.01530 0.00000 0.00327 0.00331 2.53185 R18 2.07656 0.00306 0.00000 0.00362 0.00453 2.08109 R19 2.07299 0.00054 0.00000 -0.00102 -0.00102 2.07197 A1 1.99827 0.00130 0.00000 -0.00068 0.00024 1.99851 A2 2.16067 0.00386 0.00000 0.01310 0.01408 2.17475 A3 2.12421 -0.00509 0.00000 -0.01226 -0.01435 2.10986 A4 1.59840 0.00357 0.00000 0.01116 0.00964 1.60805 A5 1.50965 0.00746 0.00000 -0.00741 -0.01049 1.49916 A6 2.12094 -0.00201 0.00000 -0.01345 -0.01363 2.10731 A7 2.15735 0.00070 0.00000 0.01154 0.01119 2.16854 A8 1.87577 -0.00100 0.00000 -0.03126 -0.03308 1.84269 A9 2.00489 0.00133 0.00000 0.00198 0.00226 2.00715 A10 1.45081 -0.00293 0.00000 0.03590 0.03604 1.48685 A11 1.36997 -0.00085 0.00000 -0.02107 -0.02049 1.34948 A12 1.49959 0.00653 0.00000 0.02225 0.01871 1.51829 A13 1.48857 0.00323 0.00000 -0.02315 -0.02500 1.46358 A14 2.00730 0.00023 0.00000 0.00238 0.00268 2.00998 A15 2.14618 -0.00046 0.00000 -0.00549 -0.00624 2.13995 A16 2.12960 0.00015 0.00000 0.00283 0.00307 2.13267 A17 1.50435 0.00794 0.00000 0.00332 0.00195 1.50630 A18 1.35457 -0.00058 0.00000 -0.01908 -0.01762 1.33695 A19 1.47078 0.00466 0.00000 -0.05314 -0.05219 1.41860 A20 1.86817 -0.00436 0.00000 0.05963 0.05675 1.92492 A21 2.09913 -0.00007 0.00000 0.00647 0.00556 2.10469 A22 2.17412 0.00160 0.00000 -0.01049 -0.01128 2.16284 A23 2.00948 -0.00155 0.00000 0.00351 0.00499 2.01447 A24 1.74789 0.00093 0.00000 -0.09446 -0.09623 1.65166 A25 1.60347 0.00306 0.00000 0.07757 0.07968 1.68315 A26 1.38985 -0.00447 0.00000 0.04207 0.04127 1.43113 A27 2.01087 -0.00144 0.00000 0.00368 0.00559 2.01646 A28 2.18087 0.00079 0.00000 -0.00433 -0.00508 2.17579 A29 2.09122 0.00067 0.00000 0.00010 -0.00135 2.08986 A30 1.39562 0.00505 0.00000 0.01126 0.00975 1.40537 A31 1.41857 -0.00284 0.00000 -0.03655 -0.03656 1.38201 A32 1.93729 -0.00299 0.00000 0.02900 0.02906 1.96635 A33 2.13863 0.00239 0.00000 -0.00571 -0.00640 2.13223 A34 2.14198 -0.00212 0.00000 0.00806 0.00797 2.14995 A35 2.00234 -0.00024 0.00000 -0.00247 -0.00168 2.00066 A36 1.43825 0.00447 0.00000 -0.00853 -0.00938 1.42887 D1 1.54804 -0.00787 0.00000 -0.06072 -0.05873 1.48931 D2 -1.60203 0.00204 0.00000 -0.04063 -0.03763 -1.63966 D3 -1.82515 0.00719 0.00000 -0.00645 -0.00546 -1.83061 D4 1.32472 -0.00254 0.00000 -0.02621 -0.02585 1.29888 D5 3.05947 -0.00836 0.00000 -0.08102 -0.08208 2.97739 D6 -0.08608 -0.00196 0.00000 -0.05755 -0.05671 -0.14280 D7 1.44280 -0.00346 0.00000 -0.10064 -0.10079 1.34202 D8 -0.09119 0.00228 0.00000 -0.05946 -0.05963 -0.15081 D9 3.04644 0.00868 0.00000 -0.03600 -0.03426 3.01218 D10 -1.70786 0.00718 0.00000 -0.07908 -0.07833 -1.78619 D11 -0.84203 -0.00143 0.00000 0.07207 0.07377 -0.76826 D12 1.27699 -0.00070 0.00000 0.07797 0.07917 1.35616 D13 -2.86408 -0.00214 0.00000 0.10707 0.10922 -2.75485 D14 -0.86455 -0.00253 0.00000 0.09705 0.09889 -0.76566 D15 -1.31872 0.00138 0.00000 -0.03035 -0.02955 -1.34827 D16 1.82651 -0.00450 0.00000 -0.05191 -0.05271 1.77380 D17 0.53676 -0.00167 0.00000 -0.04611 -0.04756 0.48920 D18 1.33772 0.00065 0.00000 -0.07039 -0.07041 1.26731 D19 -1.80760 0.00666 0.00000 -0.04838 -0.04639 -1.85399 D20 -0.46787 0.00243 0.00000 -0.01887 -0.01643 -0.48430 D21 1.11958 -0.00084 0.00000 0.09123 0.09063 1.21022 D22 -1.06958 -0.00272 0.00000 0.08891 0.08852 -0.98106 D23 -3.04578 -0.00147 0.00000 0.10448 0.10411 -2.94167 D24 -0.99119 0.00218 0.00000 0.09626 0.09653 -0.89467 D25 3.10282 0.00030 0.00000 0.09394 0.09441 -3.08595 D26 1.12663 0.00155 0.00000 0.10952 0.11000 1.23663 D27 -3.03646 -0.00027 0.00000 0.09956 0.10012 -2.93634 D28 1.05756 -0.00215 0.00000 0.09725 0.09801 1.15557 D29 -0.91864 -0.00090 0.00000 0.11282 0.11359 -0.80504 D30 1.16058 0.00210 0.00000 0.10298 0.10255 1.26313 D31 -3.09749 0.00140 0.00000 0.11174 0.10868 -2.98881 D32 -1.00334 0.00180 0.00000 0.09406 0.09543 -0.90791 D33 1.09081 0.00040 0.00000 0.10495 0.10498 1.19579 D34 -1.56257 0.00174 0.00000 -0.00284 -0.00423 -1.56680 D35 1.56376 -0.00407 0.00000 -0.02283 -0.02506 1.53870 D36 -1.77083 0.01033 0.00000 -0.03196 -0.03023 -1.80106 D37 -3.09248 0.00501 0.00000 0.04771 0.04832 -3.04416 D38 0.01458 0.00453 0.00000 0.02884 0.02793 0.04250 D39 1.35446 0.00412 0.00000 -0.05334 -0.05253 1.30193 D40 0.03280 -0.00119 0.00000 0.02633 0.02602 0.05883 D41 3.13986 -0.00168 0.00000 0.00745 0.00563 -3.13769 D42 -0.16771 0.00151 0.00000 -0.11077 -0.10936 -0.27707 D43 -1.85975 -0.00208 0.00000 -0.15248 -0.15222 -2.01197 D44 1.30498 -0.00324 0.00000 -0.12440 -0.12527 1.17971 D45 -1.67712 0.00473 0.00000 -0.12432 -0.12164 -1.79876 D46 2.91402 0.00114 0.00000 -0.16603 -0.16450 2.74952 D47 -0.20443 -0.00002 0.00000 -0.13794 -0.13756 -0.34199 D48 1.43152 0.00428 0.00000 -0.14225 -0.14105 1.29048 D49 -0.26052 0.00070 0.00000 -0.18396 -0.18391 -0.44443 D50 2.90421 -0.00046 0.00000 -0.15588 -0.15696 2.74725 D51 0.44598 -0.00315 0.00000 -0.03806 -0.03888 0.40711 D52 1.71673 -0.00396 0.00000 -0.07329 -0.07489 1.64185 D53 -1.44932 -0.00266 0.00000 -0.07974 -0.08006 -1.52938 D54 -1.21557 -0.00113 0.00000 0.04840 0.04992 -1.16565 D55 0.05518 -0.00194 0.00000 0.01317 0.01391 0.06909 D56 -3.11087 -0.00064 0.00000 0.00672 0.00874 -3.10213 D57 1.95016 -0.00232 0.00000 0.07765 0.07784 2.02800 D58 -3.06228 -0.00313 0.00000 0.04242 0.04183 -3.02045 D59 0.05486 -0.00183 0.00000 0.03597 0.03666 0.09151 D60 -0.46600 0.00292 0.00000 -0.01829 -0.01614 -0.48214 D61 -1.72475 -0.00044 0.00000 -0.00806 -0.00434 -1.72909 D62 1.43950 -0.00161 0.00000 -0.00223 0.00028 1.43978 Item Value Threshold Converged? Maximum Force 0.037345 0.000450 NO RMS Force 0.007228 0.000300 NO Maximum Displacement 0.280374 0.001800 NO RMS Displacement 0.065643 0.001200 NO Predicted change in Energy=-9.671501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678861 -0.893773 0.580563 2 1 0 -0.867117 -1.506748 0.168602 3 1 0 -2.596687 -1.451339 0.816647 4 6 0 -1.607126 0.419917 0.780444 5 1 0 -2.510108 1.001523 1.052850 6 1 0 -0.686921 1.012345 0.675822 7 6 0 -2.657954 -1.510889 -1.479562 8 1 0 -1.673928 -1.321915 -1.918991 9 1 0 -2.949127 -2.567798 -1.423985 10 6 0 -3.433920 -0.533051 -1.004425 11 1 0 -4.379569 -0.768192 -0.485611 12 6 0 -3.088983 0.873781 -1.062191 13 1 0 -3.939254 1.575136 -1.000374 14 6 0 -1.847962 1.347546 -1.236755 15 1 0 -0.987033 0.684531 -1.415630 16 1 0 -1.609206 2.417667 -1.240892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097442 0.000000 3 H 1.099554 1.847822 0.000000 4 C 1.330744 2.152673 2.117107 0.000000 5 H 2.122774 3.126137 2.465728 1.108082 0.000000 6 H 2.150885 2.575960 3.120381 1.099406 1.861794 7 C 2.362958 2.433836 2.297798 3.152757 3.570319 8 H 2.535962 2.245696 2.889975 3.213315 3.863858 9 H 2.904161 2.827884 2.528068 3.948027 4.366634 10 C 2.392183 2.985390 2.204658 2.726001 2.727769 11 H 2.906256 3.648394 2.311112 3.271229 2.998940 12 C 2.794876 3.481157 3.029616 2.407737 2.196546 13 H 3.701926 4.505834 3.776719 3.153517 2.566558 14 C 2.890459 3.329276 3.551170 2.233291 2.408414 15 H 2.637130 2.706635 3.483674 2.297233 2.917813 16 H 3.779971 4.235375 4.491969 2.841973 2.842242 6 7 8 9 10 6 H 0.000000 7 C 3.859710 0.000000 8 H 3.627121 1.094128 0.000000 9 H 4.726964 1.097692 1.850240 0.000000 10 C 3.571762 1.335681 2.134551 2.133365 0.000000 11 H 4.260856 2.122144 3.111541 2.483000 1.103953 12 C 2.968129 2.458990 2.749103 3.463368 1.449653 13 H 3.701897 3.375634 3.790577 4.280619 2.167910 14 C 2.262372 2.980888 2.760754 4.071552 2.471009 15 H 2.138154 2.759697 2.179684 3.798358 2.763847 16 H 2.549379 4.073129 3.801116 5.165633 3.477389 11 12 13 14 15 11 H 0.000000 12 C 2.166595 0.000000 13 H 2.439272 1.103940 0.000000 14 C 3.383726 1.339798 2.116878 0.000000 15 H 3.805869 2.139843 3.111467 1.101265 0.000000 16 H 4.288946 2.145986 2.489343 1.096439 1.849701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294464 1.527676 -0.071539 2 1 0 -0.679295 1.885244 0.892011 3 1 0 -1.057525 1.420284 -0.855901 4 6 0 0.978704 1.223272 -0.310835 5 1 0 1.273749 0.723120 -1.254573 6 1 0 1.803570 1.417925 0.389451 7 6 0 -1.639537 -0.320974 0.525822 8 1 0 -1.237662 -0.192616 1.535345 9 1 0 -2.693291 -0.038861 0.403581 10 6 0 -0.894162 -0.748764 -0.496653 11 1 0 -1.308168 -0.779249 -1.519581 12 6 0 0.497944 -1.135051 -0.376997 13 1 0 0.873790 -1.810505 -1.165151 14 6 0 1.304628 -0.775536 0.630509 15 1 0 0.941633 -0.196970 1.494384 16 1 0 2.364522 -1.052108 0.678590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3688431 3.9274529 2.6308749 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6503022215 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.009656 0.000853 0.012796 Ang= -1.84 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) = 0.125461183560 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0059 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 0.016037829 -0.011415942 0.026407005 2 1 0.004002453 0.000790600 0.006286219 3 1 0.003981093 -0.004684116 0.012302049 4 6 0.010560447 -0.000130571 0.037157804 5 1 0.007356633 -0.002192017 0.015670517 6 1 0.001937687 -0.001429667 0.005550447 7 6 -0.003736717 -0.009477370 -0.015159739 8 1 0.000767164 -0.000057841 -0.006943503 9 1 -0.000171850 -0.000171321 -0.000017941 10 6 -0.018710973 0.012735444 -0.018557075 11 1 -0.002419474 0.000949318 -0.003517357 12 6 -0.020191973 0.004385352 -0.027590311 13 1 -0.000456989 -0.000521869 0.004267990 14 6 0.001819294 0.008389042 -0.028651722 15 1 0.001031750 0.002029808 -0.006780076 16 1 -0.001806374 0.000801151 -0.000424308 ------------------------------------------------------------------- Cartesian Forces: Max 0.037157804 RMS 0.011706889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029482867 RMS 0.005709346 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 --- 0.00491 0.00638 0.00755 0.01064 0.01275 Eigenvalues --- 0.01394 0.01547 0.01600 0.01728 0.01919 Eigenvalues --- 0.02087 0.02202 0.02340 0.02471 0.02629 Eigenvalues --- 0.03134 0.04358 0.04490 0.05106 0.05314 Eigenvalues --- 0.06286 0.08019 0.08534 0.09057 0.09195 Eigenvalues --- 0.09821 0.11115 0.11567 0.27928 0.29337 Eigenvalues --- 0.30275 0.31510 0.32988 0.34320 0.35509 Eigenvalues --- 0.35714 0.36663 0.37243 0.42617 0.64132 Eigenvalues --- 0.72405 0.79198 Eigenvectors required to have negative eigenvalues: D49 D46 D50 D43 R4 1 0.26230 0.24622 0.21938 0.21582 -0.21258 D48 D47 D45 D13 D44 1 0.20392 0.20330 0.18784 -0.18341 0.17290 RFO step: Lambda0=6.020952754D-03 Lambda=-3.13786994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.06047823 RMS(Int)= 0.00260106 Iteration 2 RMS(Cart)= 0.00270502 RMS(Int)= 0.00107375 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00107375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07386 0.00099 0.00000 -0.00141 -0.00120 2.07266 R2 2.07786 0.00515 0.00000 0.00089 0.00176 2.07962 R3 2.51474 0.00717 0.00000 -0.00036 0.00039 2.51513 R4 4.24375 0.01872 0.00000 0.18571 0.18615 4.42990 R5 4.16620 0.02948 0.00000 0.07848 0.07770 4.24390 R6 2.09397 0.00176 0.00000 -0.00181 -0.00133 2.09264 R7 2.07758 -0.00029 0.00000 0.00015 0.00123 2.07881 R8 4.22031 0.02482 0.00000 0.09921 0.09760 4.31791 R9 4.15087 0.02639 0.00000 0.06780 0.06836 4.21923 R10 4.04052 0.01414 0.00000 -0.00240 -0.00234 4.03819 R11 2.06760 0.00375 0.00000 -0.00095 -0.00163 2.06597 R12 2.07434 0.00021 0.00000 -0.00028 -0.00028 2.07406 R13 2.52407 0.01133 0.00000 -0.00135 -0.00132 2.52275 R14 2.08617 0.00022 0.00000 -0.00052 -0.00052 2.08564 R15 2.73945 0.00359 0.00000 0.00668 0.00609 2.74554 R16 2.08614 0.00026 0.00000 -0.00037 -0.00037 2.08577 R17 2.53185 0.00956 0.00000 -0.00306 -0.00313 2.52872 R18 2.08109 0.00153 0.00000 0.00244 0.00316 2.08425 R19 2.07197 0.00039 0.00000 -0.00084 -0.00084 2.07113 A1 1.99851 0.00079 0.00000 -0.00319 -0.00228 1.99623 A2 2.17475 0.00227 0.00000 0.00475 0.00528 2.18003 A3 2.10986 -0.00315 0.00000 -0.00178 -0.00342 2.10644 A4 1.60805 0.00324 0.00000 0.00212 0.00018 1.60823 A5 1.49916 0.00575 0.00000 -0.01274 -0.01551 1.48366 A6 2.10731 -0.00110 0.00000 -0.00500 -0.00560 2.10172 A7 2.16854 0.00029 0.00000 0.00588 0.00534 2.17389 A8 1.84269 -0.00056 0.00000 -0.02513 -0.02634 1.81635 A9 2.00715 0.00073 0.00000 -0.00142 -0.00075 2.00640 A10 1.48685 -0.00255 0.00000 0.03376 0.03393 1.52079 A11 1.34948 -0.00054 0.00000 -0.03309 -0.03266 1.31682 A12 1.51829 0.00498 0.00000 0.00840 0.00601 1.52431 A13 1.46358 0.00303 0.00000 -0.00392 -0.00506 1.45851 A14 2.00998 0.00033 0.00000 0.00207 0.00208 2.01206 A15 2.13995 -0.00065 0.00000 -0.00494 -0.00502 2.13493 A16 2.13267 0.00018 0.00000 0.00247 0.00243 2.13511 A17 1.50630 0.00582 0.00000 -0.01002 -0.01165 1.49465 A18 1.33695 -0.00019 0.00000 -0.01556 -0.01486 1.32210 A19 1.41860 0.00385 0.00000 -0.04619 -0.04491 1.37369 A20 1.92492 -0.00389 0.00000 0.06029 0.05795 1.98288 A21 2.10469 0.00003 0.00000 0.00672 0.00578 2.11047 A22 2.16284 0.00128 0.00000 -0.00504 -0.00517 2.15767 A23 2.01447 -0.00132 0.00000 -0.00204 -0.00107 2.01340 A24 1.65166 0.00071 0.00000 -0.09354 -0.09467 1.55699 A25 1.68315 0.00236 0.00000 0.07769 0.07841 1.76156 A26 1.43113 -0.00364 0.00000 0.04265 0.04221 1.47334 A27 2.01646 -0.00150 0.00000 -0.00061 0.00153 2.01799 A28 2.17579 0.00065 0.00000 -0.00288 -0.00393 2.17186 A29 2.08986 0.00089 0.00000 0.00229 0.00091 2.09078 A30 1.40537 0.00391 0.00000 -0.00268 -0.00382 1.40155 A31 1.38201 -0.00211 0.00000 -0.04924 -0.04909 1.33293 A32 1.96635 -0.00239 0.00000 0.05171 0.05180 2.01815 A33 2.13223 0.00200 0.00000 -0.00572 -0.00674 2.12548 A34 2.14995 -0.00181 0.00000 0.00688 0.00664 2.15659 A35 2.00066 -0.00016 0.00000 -0.00115 0.00013 2.00079 A36 1.42887 0.00398 0.00000 0.01152 0.01111 1.43998 D1 1.48931 -0.00584 0.00000 -0.05981 -0.05803 1.43128 D2 -1.63966 0.00172 0.00000 -0.03973 -0.03713 -1.67679 D3 -1.83061 0.00587 0.00000 -0.01528 -0.01405 -1.84466 D4 1.29888 -0.00133 0.00000 -0.03448 -0.03391 1.26497 D5 2.97739 -0.00564 0.00000 -0.05782 -0.05864 2.91875 D6 -0.14280 -0.00090 0.00000 -0.02555 -0.02515 -0.16794 D7 1.34202 -0.00187 0.00000 -0.08152 -0.08156 1.26046 D8 -0.15081 0.00234 0.00000 -0.03652 -0.03652 -0.18733 D9 3.01218 0.00709 0.00000 -0.00426 -0.00303 3.00916 D10 -1.78619 0.00611 0.00000 -0.06022 -0.05944 -1.84563 D11 -0.76826 -0.00083 0.00000 0.07981 0.08092 -0.68733 D12 1.35616 -0.00002 0.00000 0.08934 0.09045 1.44661 D13 -2.75485 -0.00144 0.00000 0.12029 0.12180 -2.63305 D14 -0.76566 -0.00154 0.00000 0.10236 0.10334 -0.66231 D15 -1.34827 0.00064 0.00000 -0.03268 -0.03190 -1.38018 D16 1.77380 -0.00369 0.00000 -0.06202 -0.06224 1.71155 D17 0.48920 -0.00161 0.00000 -0.04232 -0.04293 0.44626 D18 1.26731 0.00125 0.00000 -0.06488 -0.06481 1.20250 D19 -1.85399 0.00576 0.00000 -0.03424 -0.03289 -1.88688 D20 -0.48430 0.00231 0.00000 -0.01221 -0.01052 -0.49482 D21 1.21022 -0.00083 0.00000 0.07848 0.07787 1.28809 D22 -0.98106 -0.00231 0.00000 0.06685 0.06578 -0.91529 D23 -2.94167 -0.00143 0.00000 0.08827 0.08793 -2.85374 D24 -0.89467 0.00105 0.00000 0.07611 0.07666 -0.81801 D25 -3.08595 -0.00043 0.00000 0.06448 0.06457 -3.02138 D26 1.23663 0.00045 0.00000 0.08590 0.08672 1.32335 D27 -2.93634 -0.00057 0.00000 0.08066 0.08135 -2.85498 D28 1.15557 -0.00205 0.00000 0.06902 0.06926 1.22483 D29 -0.80504 -0.00118 0.00000 0.09045 0.09141 -0.71363 D30 1.26313 0.00138 0.00000 0.08213 0.08129 1.34442 D31 -2.98881 0.00032 0.00000 0.07735 0.07399 -2.91482 D32 -0.90791 0.00081 0.00000 0.07421 0.07549 -0.83242 D33 1.19579 0.00014 0.00000 0.09261 0.09275 1.28854 D34 -1.56680 0.00113 0.00000 -0.01724 -0.01811 -1.58491 D35 1.53870 -0.00324 0.00000 -0.02953 -0.03113 1.50757 D36 -1.80106 0.00825 0.00000 -0.03953 -0.03779 -1.83885 D37 -3.04416 0.00360 0.00000 0.03207 0.03258 -3.01158 D38 0.04250 0.00336 0.00000 0.02368 0.02297 0.06547 D39 1.30193 0.00357 0.00000 -0.05270 -0.05174 1.25019 D40 0.05883 -0.00107 0.00000 0.01891 0.01863 0.07746 D41 -3.13769 -0.00131 0.00000 0.01051 0.00902 -3.12867 D42 -0.27707 0.00243 0.00000 -0.09615 -0.09555 -0.37262 D43 -2.01197 -0.00032 0.00000 -0.13651 -0.13656 -2.14853 D44 1.17971 -0.00151 0.00000 -0.10854 -0.10933 1.07038 D45 -1.79876 0.00478 0.00000 -0.11448 -0.11272 -1.91149 D46 2.74952 0.00203 0.00000 -0.15484 -0.15373 2.59578 D47 -0.34199 0.00084 0.00000 -0.12687 -0.12651 -0.46850 D48 1.29048 0.00459 0.00000 -0.12222 -0.12164 1.16884 D49 -0.44443 0.00184 0.00000 -0.16258 -0.16265 -0.60708 D50 2.74725 0.00065 0.00000 -0.13461 -0.13542 2.61183 D51 0.40711 -0.00261 0.00000 -0.03511 -0.03538 0.37173 D52 1.64185 -0.00320 0.00000 -0.09613 -0.09679 1.54506 D53 -1.52938 -0.00212 0.00000 -0.09579 -0.09574 -1.62512 D54 -1.16565 -0.00088 0.00000 0.04948 0.05053 -1.11512 D55 0.06909 -0.00147 0.00000 -0.01155 -0.01088 0.05821 D56 -3.10213 -0.00038 0.00000 -0.01120 -0.00983 -3.11197 D57 2.02800 -0.00205 0.00000 0.07863 0.07882 2.10681 D58 -3.02045 -0.00263 0.00000 0.01761 0.01740 -3.00305 D59 0.09151 -0.00155 0.00000 0.01795 0.01845 0.10996 D60 -0.48214 0.00274 0.00000 -0.01152 -0.01031 -0.49245 D61 -1.72909 0.00020 0.00000 0.02530 0.02780 -1.70128 D62 1.43978 -0.00076 0.00000 0.02484 0.02673 1.46651 Item Value Threshold Converged? Maximum Force 0.029483 0.000450 NO RMS Force 0.005709 0.000300 NO Maximum Displacement 0.243518 0.001800 NO RMS Displacement 0.060658 0.001200 NO Predicted change in Energy=-5.145826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634186 -0.905972 0.586216 2 1 0 -0.797823 -1.455152 0.136907 3 1 0 -2.517179 -1.524467 0.807257 4 6 0 -1.644212 0.403016 0.826800 5 1 0 -2.589906 0.918628 1.083877 6 1 0 -0.765348 1.059407 0.743849 7 6 0 -2.701628 -1.504118 -1.498242 8 1 0 -1.747829 -1.326942 -2.002327 9 1 0 -2.995116 -2.557779 -1.407290 10 6 0 -3.429167 -0.512864 -0.978361 11 1 0 -4.324861 -0.725726 -0.369655 12 6 0 -3.075572 0.891475 -1.095215 13 1 0 -3.924401 1.596160 -1.129238 14 6 0 -1.826529 1.347345 -1.245868 15 1 0 -0.966839 0.663762 -1.346434 16 1 0 -1.573159 2.411968 -1.305763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096804 0.000000 3 H 1.100487 1.846715 0.000000 4 C 1.330951 2.155253 2.116045 0.000000 5 H 2.119017 3.121401 2.459781 1.107376 0.000000 6 H 2.154632 2.586975 3.122393 1.100059 1.861303 7 C 2.417060 2.510096 2.312955 3.187649 3.542530 8 H 2.625012 2.344200 2.919705 3.317748 3.908495 9 H 2.924835 2.903175 2.490055 3.947455 4.295988 10 C 2.413378 3.009269 2.245773 2.698798 2.646952 11 H 2.861103 3.637123 2.300179 3.145066 2.797628 12 C 2.852301 3.494700 3.125377 2.445716 2.232723 13 H 3.801123 4.548529 3.933015 3.232482 2.671667 14 C 2.910492 3.290030 3.597169 2.284939 2.488826 15 H 2.577703 2.592039 3.439518 2.291237 2.933550 16 H 3.819952 4.199651 4.566350 2.930659 2.995700 6 7 8 9 10 6 H 0.000000 7 C 3.917628 0.000000 8 H 3.768476 1.093264 0.000000 9 H 4.762698 1.097546 1.850608 0.000000 10 C 3.540335 1.334981 2.130288 2.134024 0.000000 11 H 4.134818 2.124732 3.109368 2.490246 1.103676 12 C 2.957616 2.457871 2.739914 3.464277 1.452877 13 H 3.711627 3.353068 3.747569 4.265688 2.171636 14 C 2.273321 2.993381 2.780330 4.079417 2.469896 15 H 2.136917 2.780691 2.236749 3.807353 2.753722 16 H 2.585129 4.079979 3.807252 5.170170 3.479454 11 12 13 14 15 11 H 0.000000 12 C 2.168524 0.000000 13 H 2.475578 1.103743 0.000000 14 C 3.362593 1.338141 2.115792 0.000000 15 H 3.763121 2.135818 3.108651 1.102935 0.000000 16 H 4.277064 2.147900 2.495003 1.095996 1.850812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299736 1.558550 0.000336 2 1 0 -0.625076 1.851621 1.005942 3 1 0 -1.112082 1.495057 -0.739350 4 6 0 0.951767 1.256877 -0.337547 5 1 0 1.168764 0.771159 -1.308769 6 1 0 1.827313 1.410521 0.310484 7 6 0 -1.650746 -0.382609 0.499187 8 1 0 -1.281562 -0.337567 1.527243 9 1 0 -2.696408 -0.078272 0.362885 10 6 0 -0.867999 -0.727183 -0.525874 11 1 0 -1.228266 -0.648259 -1.566104 12 6 0 0.514215 -1.149067 -0.376380 13 1 0 0.874273 -1.877732 -1.123143 14 6 0 1.313114 -0.780443 0.631837 15 1 0 0.947055 -0.157422 1.465091 16 1 0 2.362294 -1.085866 0.716363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2510764 3.9269318 2.5950555 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2436191246 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011160 0.000169 -0.004863 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119984687654 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0056 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 0.012616550 -0.008847542 0.021638102 2 1 0.004009356 0.000886706 0.006125832 3 1 0.004313305 -0.004336913 0.009838917 4 6 0.007559059 -0.001165645 0.030964357 5 1 0.006795736 -0.001507205 0.014604932 6 1 0.001183136 -0.001865685 0.005120179 7 6 -0.003843459 -0.007862649 -0.010918865 8 1 0.000905460 -0.000061219 -0.006705845 9 1 -0.000259758 -0.000132358 -0.000131660 10 6 -0.015287068 0.011048118 -0.015405006 11 1 -0.003318734 0.000989943 -0.004153026 12 6 -0.015797988 0.004008176 -0.025174822 13 1 -0.000944911 -0.000455736 0.005499014 14 6 0.003114457 0.005611646 -0.024678612 15 1 0.000954557 0.002820982 -0.006336818 16 1 -0.001999698 0.000869379 -0.000286681 ------------------------------------------------------------------- Cartesian Forces: Max 0.030964357 RMS 0.009898729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024816980 RMS 0.004862601 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 --- 0.00443 0.00634 0.00764 0.01062 0.01272 Eigenvalues --- 0.01390 0.01545 0.01600 0.01728 0.01917 Eigenvalues --- 0.02082 0.02183 0.02336 0.02462 0.02617 Eigenvalues --- 0.03103 0.04339 0.04453 0.05055 0.05278 Eigenvalues --- 0.06238 0.07876 0.08439 0.08954 0.09009 Eigenvalues --- 0.09802 0.11029 0.11506 0.27732 0.29226 Eigenvalues --- 0.30149 0.31425 0.32884 0.34279 0.35499 Eigenvalues --- 0.35665 0.36656 0.37221 0.42383 0.63707 Eigenvalues --- 0.72151 0.78927 Eigenvectors required to have negative eigenvalues: R4 D49 D50 D46 D47 1 0.35160 -0.25717 -0.24189 -0.23119 -0.21592 D43 D44 D48 D13 D45 1 -0.21135 -0.19607 -0.19156 0.18291 -0.16559 RFO step: Lambda0=5.194033176D-03 Lambda=-2.54860328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.206 Iteration 1 RMS(Cart)= 0.04840009 RMS(Int)= 0.00263002 Iteration 2 RMS(Cart)= 0.00234259 RMS(Int)= 0.00064750 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00064749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07266 0.00074 0.00000 -0.00232 -0.00222 2.07044 R2 2.07962 0.00344 0.00000 0.00015 0.00075 2.08037 R3 2.51513 0.00496 0.00000 0.00096 0.00136 2.51649 R4 4.42990 0.01601 0.00000 0.22800 0.22818 4.65808 R5 4.24390 0.02482 0.00000 0.06115 0.06072 4.30462 R6 2.09264 0.00142 0.00000 -0.00207 -0.00200 2.09064 R7 2.07881 -0.00084 0.00000 -0.00076 -0.00013 2.07868 R8 4.31791 0.02113 0.00000 0.06350 0.06272 4.38062 R9 4.21923 0.02287 0.00000 0.08230 0.08263 4.30186 R10 4.03819 0.01215 0.00000 0.00441 0.00442 4.04260 R11 2.06597 0.00359 0.00000 -0.00178 -0.00216 2.06381 R12 2.07406 0.00019 0.00000 0.00013 0.00013 2.07419 R13 2.52275 0.00913 0.00000 -0.00051 -0.00044 2.52231 R14 2.08564 0.00021 0.00000 -0.00061 -0.00061 2.08503 R15 2.74554 0.00279 0.00000 0.00291 0.00257 2.74811 R16 2.08577 0.00027 0.00000 -0.00046 -0.00046 2.08532 R17 2.52872 0.00825 0.00000 -0.00190 -0.00201 2.52671 R18 2.08425 0.00075 0.00000 0.00081 0.00122 2.08547 R19 2.07113 0.00040 0.00000 0.00004 0.00004 2.07117 A1 1.99623 0.00050 0.00000 -0.00066 0.00021 1.99644 A2 2.18003 0.00145 0.00000 0.00203 0.00234 2.18238 A3 2.10644 -0.00213 0.00000 -0.00142 -0.00261 2.10382 A4 1.60823 0.00284 0.00000 -0.02123 -0.02238 1.58585 A5 1.48366 0.00503 0.00000 -0.01001 -0.01167 1.47199 A6 2.10172 -0.00079 0.00000 -0.00423 -0.00478 2.09694 A7 2.17389 0.00020 0.00000 0.00466 0.00466 2.17855 A8 1.81635 -0.00027 0.00000 -0.01750 -0.01798 1.79837 A9 2.00640 0.00043 0.00000 -0.00076 -0.00026 2.00614 A10 1.52079 -0.00222 0.00000 0.03074 0.03085 1.55164 A11 1.31682 -0.00034 0.00000 -0.01781 -0.01761 1.29921 A12 1.52431 0.00399 0.00000 -0.00220 -0.00354 1.52076 A13 1.45851 0.00290 0.00000 -0.00902 -0.00947 1.44904 A14 2.01206 0.00028 0.00000 -0.00016 -0.00032 2.01174 A15 2.13493 -0.00055 0.00000 0.00009 0.00041 2.13534 A16 2.13511 0.00011 0.00000 0.00013 -0.00005 2.13505 A17 1.49465 0.00465 0.00000 -0.03064 -0.03168 1.46297 A18 1.32210 0.00006 0.00000 -0.01414 -0.01366 1.30844 A19 1.37369 0.00348 0.00000 -0.03708 -0.03621 1.33748 A20 1.98288 -0.00370 0.00000 0.04762 0.04620 2.02907 A21 2.11047 0.00019 0.00000 0.00572 0.00494 2.11541 A22 2.15767 0.00095 0.00000 -0.00688 -0.00676 2.15091 A23 2.01340 -0.00115 0.00000 0.00053 0.00108 2.01448 A24 1.55699 0.00119 0.00000 -0.07845 -0.07897 1.47802 A25 1.76156 0.00162 0.00000 0.06712 0.06722 1.82877 A26 1.47334 -0.00346 0.00000 0.02054 0.02007 1.49341 A27 2.01799 -0.00171 0.00000 0.00134 0.00302 2.02100 A28 2.17186 0.00057 0.00000 -0.00591 -0.00697 2.16489 A29 2.09078 0.00122 0.00000 0.00403 0.00341 2.09419 A30 1.40155 0.00326 0.00000 0.00670 0.00604 1.40759 A31 1.33293 -0.00144 0.00000 -0.03471 -0.03459 1.29834 A32 2.01815 -0.00208 0.00000 0.04141 0.04148 2.05963 A33 2.12548 0.00188 0.00000 -0.00059 -0.00100 2.12449 A34 2.15659 -0.00163 0.00000 0.00253 0.00205 2.15864 A35 2.00079 -0.00023 0.00000 -0.00230 -0.00150 1.99929 A36 1.43998 0.00353 0.00000 0.00811 0.00795 1.44792 D1 1.43128 -0.00443 0.00000 -0.03784 -0.03671 1.39457 D2 -1.67679 0.00171 0.00000 -0.03627 -0.03469 -1.71148 D3 -1.84466 0.00498 0.00000 -0.03037 -0.02950 -1.87416 D4 1.26497 -0.00080 0.00000 -0.03180 -0.03132 1.23364 D5 2.91875 -0.00409 0.00000 -0.01422 -0.01458 2.90418 D6 -0.16794 -0.00047 0.00000 -0.00646 -0.00622 -0.17417 D7 1.26046 -0.00103 0.00000 -0.03909 -0.03906 1.22139 D8 -0.18733 0.00236 0.00000 -0.01257 -0.01249 -0.19983 D9 3.00916 0.00598 0.00000 -0.00481 -0.00414 3.00501 D10 -1.84563 0.00542 0.00000 -0.03744 -0.03698 -1.88261 D11 -0.68733 -0.00068 0.00000 0.06322 0.06346 -0.62387 D12 1.44661 -0.00003 0.00000 0.07052 0.07129 1.51789 D13 -2.63305 -0.00145 0.00000 0.10016 0.10120 -2.53185 D14 -0.66231 -0.00122 0.00000 0.08474 0.08539 -0.57692 D15 -1.38018 0.00065 0.00000 -0.03047 -0.02991 -1.41008 D16 1.71155 -0.00265 0.00000 -0.03735 -0.03730 1.67425 D17 0.44626 -0.00106 0.00000 -0.03302 -0.03305 0.41321 D18 1.20250 0.00160 0.00000 -0.03952 -0.03937 1.16313 D19 -1.88688 0.00508 0.00000 -0.03202 -0.03127 -1.91815 D20 -0.49482 0.00218 0.00000 -0.00546 -0.00457 -0.49939 D21 1.28809 -0.00096 0.00000 0.05547 0.05496 1.34305 D22 -0.91529 -0.00221 0.00000 0.04545 0.04488 -0.87041 D23 -2.85374 -0.00150 0.00000 0.06572 0.06559 -2.78816 D24 -0.81801 0.00046 0.00000 0.05339 0.05374 -0.76427 D25 -3.02138 -0.00079 0.00000 0.04337 0.04365 -2.97773 D26 1.32335 -0.00008 0.00000 0.06363 0.06436 1.38771 D27 -2.85498 -0.00076 0.00000 0.06057 0.06078 -2.79420 D28 1.22483 -0.00201 0.00000 0.05056 0.05069 1.27552 D29 -0.71363 -0.00130 0.00000 0.07082 0.07140 -0.64223 D30 1.34442 0.00110 0.00000 0.06176 0.06140 1.40581 D31 -2.91482 -0.00027 0.00000 0.05209 0.04991 -2.86492 D32 -0.83242 0.00039 0.00000 0.05937 0.05962 -0.77280 D33 1.28854 -0.00023 0.00000 0.06466 0.06463 1.35317 D34 -1.58491 0.00106 0.00000 -0.00977 -0.01024 -1.59515 D35 1.50757 -0.00248 0.00000 -0.00855 -0.00943 1.49814 D36 -1.83885 0.00720 0.00000 -0.05311 -0.05207 -1.89092 D37 -3.01158 0.00280 0.00000 0.00804 0.00831 -3.00327 D38 0.06547 0.00275 0.00000 -0.00434 -0.00476 0.06071 D39 1.25019 0.00341 0.00000 -0.05182 -0.05121 1.19898 D40 0.07746 -0.00099 0.00000 0.00934 0.00916 0.08662 D41 -3.12867 -0.00103 0.00000 -0.00304 -0.00390 -3.13258 D42 -0.37262 0.00282 0.00000 -0.07325 -0.07311 -0.44573 D43 -2.14853 0.00059 0.00000 -0.10983 -0.10996 -2.25849 D44 1.07038 -0.00063 0.00000 -0.10203 -0.10250 0.96788 D45 -1.91149 0.00476 0.00000 -0.08344 -0.08255 -1.99404 D46 2.59578 0.00253 0.00000 -0.12002 -0.11940 2.47638 D47 -0.46850 0.00131 0.00000 -0.11222 -0.11194 -0.58043 D48 1.16884 0.00475 0.00000 -0.09500 -0.09477 1.07406 D49 -0.60708 0.00253 0.00000 -0.13158 -0.13163 -0.73870 D50 2.61183 0.00131 0.00000 -0.12378 -0.12416 2.48767 D51 0.37173 -0.00193 0.00000 -0.02767 -0.02773 0.34400 D52 1.54506 -0.00215 0.00000 -0.06608 -0.06638 1.47868 D53 -1.62512 -0.00135 0.00000 -0.08224 -0.08213 -1.70726 D54 -1.11512 -0.00088 0.00000 0.05301 0.05358 -1.06154 D55 0.05821 -0.00110 0.00000 0.01460 0.01493 0.07314 D56 -3.11197 -0.00030 0.00000 -0.00156 -0.00083 -3.11279 D57 2.10681 -0.00202 0.00000 0.06125 0.06138 2.16819 D58 -3.00305 -0.00224 0.00000 0.02284 0.02273 -2.98031 D59 0.10996 -0.00144 0.00000 0.00668 0.00698 0.11694 D60 -0.49245 0.00252 0.00000 -0.00594 -0.00536 -0.49782 D61 -1.70128 0.00038 0.00000 0.01139 0.01282 -1.68846 D62 1.46651 -0.00033 0.00000 0.02613 0.02718 1.49370 Item Value Threshold Converged? Maximum Force 0.024817 0.000450 NO RMS Force 0.004863 0.000300 NO Maximum Displacement 0.205260 0.001800 NO RMS Displacement 0.049184 0.001200 NO Predicted change in Energy=-3.158579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599798 -0.915624 0.588516 2 1 0 -0.739393 -1.415909 0.130453 3 1 0 -2.454901 -1.578103 0.793125 4 6 0 -1.673221 0.386600 0.857159 5 1 0 -2.646823 0.848036 1.108390 6 1 0 -0.828665 1.088846 0.797508 7 6 0 -2.736842 -1.496303 -1.510593 8 1 0 -1.821318 -1.331463 -2.082754 9 1 0 -3.025062 -2.547370 -1.380417 10 6 0 -3.424933 -0.493980 -0.959749 11 1 0 -4.271757 -0.687917 -0.279556 12 6 0 -3.067337 0.905512 -1.128144 13 1 0 -3.911989 1.607111 -1.237857 14 6 0 -1.811240 1.347885 -1.247739 15 1 0 -0.953756 0.654688 -1.293489 16 1 0 -1.546721 2.406732 -1.348343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095630 0.000000 3 H 1.100883 1.846187 0.000000 4 C 1.331670 2.156194 2.115462 0.000000 5 H 2.115898 3.117707 2.454053 1.106319 0.000000 6 H 2.157828 2.593594 3.123664 1.099992 1.860198 7 C 2.456892 2.586368 2.322348 3.206690 3.516120 8 H 2.712504 2.464950 2.955155 3.408336 3.951591 9 H 2.927571 2.964324 2.447213 3.929682 4.226820 10 C 2.430231 3.041483 2.277906 2.673026 2.585277 11 H 2.818646 3.629832 2.289988 3.033002 2.631721 12 C 2.901229 3.520282 3.199172 2.480777 2.276449 13 H 3.878925 4.590892 4.048899 3.300124 2.771590 14 C 2.922330 3.269071 3.625029 2.318127 2.549390 15 H 2.534796 2.522089 3.404813 2.283590 2.944975 16 H 3.846075 4.177463 4.614064 2.993522 3.110513 6 7 8 9 10 6 H 0.000000 7 C 3.956193 0.000000 8 H 3.890908 1.092119 0.000000 9 H 4.773844 1.097615 1.849515 0.000000 10 C 3.511964 1.334747 2.129342 2.133840 0.000000 11 H 4.021423 2.127182 3.109714 2.494737 1.103352 12 C 2.958614 2.454427 2.732746 3.462344 1.454238 13 H 3.730710 3.329645 3.704048 4.250492 2.174661 14 C 2.283767 3.002539 2.806467 4.082154 2.465646 15 H 2.139254 2.802373 2.306599 3.814583 2.745457 16 H 2.618607 4.083674 3.819537 5.170073 3.477472 11 12 13 14 15 11 H 0.000000 12 C 2.170195 0.000000 13 H 2.512952 1.103501 0.000000 14 C 3.337067 1.337077 2.116705 0.000000 15 H 3.720186 2.134825 3.108271 1.103583 0.000000 16 H 4.259693 2.148121 2.499219 1.096015 1.850480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314206 1.578450 0.054068 2 1 0 -0.588086 1.840307 1.082088 3 1 0 -1.163059 1.535568 -0.645612 4 6 0 0.917966 1.286714 -0.358229 5 1 0 1.076434 0.819092 -1.348260 6 1 0 1.829845 1.423231 0.241622 7 6 0 -1.653574 -0.437379 0.476962 8 1 0 -1.319457 -0.473286 1.516097 9 1 0 -2.690516 -0.109160 0.329372 10 6 0 -0.841199 -0.717214 -0.544453 11 1 0 -1.157448 -0.551329 -1.588414 12 6 0 0.531932 -1.163808 -0.371610 13 1 0 0.879895 -1.932721 -1.082531 14 6 0 1.326552 -0.770414 0.629188 15 1 0 0.958575 -0.119326 1.440712 16 1 0 2.368990 -1.090468 0.739364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1634316 3.9352515 2.5682782 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 142.9522447571 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.007346 -0.000370 -0.006993 Ang= -1.16 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) = 0.116639535261 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010305102 -0.006509680 0.019469107 2 1 0.004012063 0.000738277 0.005375938 3 1 0.004393137 -0.004109986 0.008123580 4 6 0.005812511 -0.002557895 0.027303568 5 1 0.006068030 -0.000681218 0.013420710 6 1 0.000982158 -0.002107236 0.004605374 7 6 -0.004637396 -0.007230447 -0.008390836 8 1 0.001306424 0.000187009 -0.006298482 9 1 -0.000350017 -0.000145274 -0.000263017 10 6 -0.012547036 0.009078747 -0.013895696 11 1 -0.004100760 0.000958789 -0.004404383 12 6 -0.012510370 0.003823761 -0.022353343 13 1 -0.001300477 -0.000244587 0.006217789 14 6 0.003687646 0.004747291 -0.023094153 15 1 0.000950457 0.003147045 -0.005753010 16 1 -0.002071472 0.000905404 -0.000063146 ------------------------------------------------------------------- Cartesian Forces: Max 0.027303568 RMS 0.008768758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021723286 RMS 0.004340105 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 --- 0.00408 0.00632 0.00762 0.01061 0.01270 Eigenvalues --- 0.01386 0.01543 0.01598 0.01728 0.01914 Eigenvalues --- 0.02076 0.02161 0.02331 0.02453 0.02601 Eigenvalues --- 0.03070 0.04317 0.04413 0.05006 0.05248 Eigenvalues --- 0.06187 0.07716 0.08347 0.08758 0.08949 Eigenvalues --- 0.09779 0.10923 0.11451 0.27537 0.29118 Eigenvalues --- 0.30020 0.31352 0.32793 0.34237 0.35487 Eigenvalues --- 0.35602 0.36649 0.37190 0.42131 0.63315 Eigenvalues --- 0.71908 0.78666 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 D47 1 0.44250 -0.25360 -0.24068 -0.22591 -0.21299 D43 D13 D48 D44 D45 1 -0.20260 0.19387 -0.18567 -0.17491 -0.17275 RFO step: Lambda0=4.247966274D-03 Lambda=-2.21428568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.04433646 RMS(Int)= 0.00392764 Iteration 2 RMS(Cart)= 0.00332082 RMS(Int)= 0.00052552 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00052549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07044 0.00081 0.00000 -0.00205 -0.00202 2.06842 R2 2.08037 0.00263 0.00000 0.00165 0.00221 2.08257 R3 2.51649 0.00343 0.00000 -0.00083 -0.00066 2.51584 R4 4.65808 0.01418 0.00000 0.24580 0.24584 4.90392 R5 4.30462 0.02172 0.00000 0.02531 0.02504 4.32966 R6 2.09064 0.00134 0.00000 -0.00172 -0.00186 2.08878 R7 2.07868 -0.00098 0.00000 -0.00067 -0.00029 2.07840 R8 4.38062 0.01896 0.00000 0.06066 0.06020 4.44082 R9 4.30186 0.02031 0.00000 0.06025 0.06044 4.36230 R10 4.04260 0.01080 0.00000 -0.01951 -0.01948 4.02313 R11 2.06381 0.00358 0.00000 -0.00168 -0.00192 2.06189 R12 2.07419 0.00020 0.00000 -0.00009 -0.00009 2.07410 R13 2.52231 0.00751 0.00000 -0.00153 -0.00140 2.52091 R14 2.08503 0.00026 0.00000 -0.00024 -0.00024 2.08479 R15 2.74811 0.00294 0.00000 0.00469 0.00447 2.75258 R16 2.08532 0.00022 0.00000 -0.00015 -0.00015 2.08516 R17 2.52671 0.00748 0.00000 -0.00253 -0.00254 2.52417 R18 2.08547 0.00039 0.00000 0.00056 0.00087 2.08633 R19 2.07117 0.00038 0.00000 -0.00003 -0.00003 2.07114 A1 1.99644 0.00018 0.00000 -0.00270 -0.00184 1.99460 A2 2.18238 0.00104 0.00000 0.00147 0.00163 2.18400 A3 2.10382 -0.00138 0.00000 0.00117 0.00014 2.10396 A4 1.58585 0.00267 0.00000 -0.02805 -0.02906 1.55679 A5 1.47199 0.00460 0.00000 -0.00675 -0.00807 1.46391 A6 2.09694 -0.00056 0.00000 -0.00264 -0.00318 2.09376 A7 2.17855 0.00014 0.00000 0.00332 0.00333 2.18187 A8 1.79837 0.00000 0.00000 -0.01480 -0.01510 1.78327 A9 2.00614 0.00027 0.00000 -0.00139 -0.00096 2.00518 A10 1.55164 -0.00211 0.00000 0.02383 0.02394 1.57558 A11 1.29921 -0.00030 0.00000 -0.01914 -0.01899 1.28022 A12 1.52076 0.00340 0.00000 -0.00359 -0.00436 1.51640 A13 1.44904 0.00285 0.00000 -0.00242 -0.00264 1.44640 A14 2.01174 0.00034 0.00000 0.00070 0.00042 2.01217 A15 2.13534 -0.00069 0.00000 -0.00193 -0.00137 2.13397 A16 2.13505 0.00022 0.00000 0.00133 0.00103 2.13608 A17 1.46297 0.00413 0.00000 -0.03766 -0.03842 1.42455 A18 1.30844 0.00032 0.00000 -0.00385 -0.00365 1.30479 A19 1.33748 0.00324 0.00000 -0.03630 -0.03549 1.30199 A20 2.02907 -0.00374 0.00000 0.04265 0.04157 2.07065 A21 2.11541 0.00017 0.00000 0.00599 0.00538 2.12078 A22 2.15091 0.00090 0.00000 -0.00560 -0.00545 2.14547 A23 2.01448 -0.00106 0.00000 -0.00073 -0.00032 2.01416 A24 1.47802 0.00159 0.00000 -0.06875 -0.06910 1.40892 A25 1.82877 0.00101 0.00000 0.06081 0.06059 1.88936 A26 1.49341 -0.00316 0.00000 0.02180 0.02157 1.51498 A27 2.02100 -0.00184 0.00000 -0.00005 0.00143 2.02244 A28 2.16489 0.00070 0.00000 -0.00371 -0.00466 2.16023 A29 2.09419 0.00121 0.00000 0.00271 0.00209 2.09628 A30 1.40759 0.00270 0.00000 -0.00172 -0.00216 1.40543 A31 1.29834 -0.00109 0.00000 -0.03721 -0.03701 1.26133 A32 2.05963 -0.00186 0.00000 0.04645 0.04639 2.10602 A33 2.12449 0.00162 0.00000 -0.00216 -0.00275 2.12173 A34 2.15864 -0.00136 0.00000 0.00324 0.00289 2.16153 A35 1.99929 -0.00024 0.00000 -0.00136 -0.00044 1.99885 A36 1.44792 0.00327 0.00000 0.01630 0.01625 1.46417 D1 1.39457 -0.00371 0.00000 -0.03566 -0.03472 1.35985 D2 -1.71148 0.00162 0.00000 -0.03354 -0.03225 -1.74372 D3 -1.87416 0.00461 0.00000 -0.03100 -0.03022 -1.90438 D4 1.23364 -0.00039 0.00000 -0.03300 -0.03253 1.20111 D5 2.90418 -0.00334 0.00000 -0.00675 -0.00693 2.89725 D6 -0.17417 -0.00030 0.00000 0.00750 0.00767 -0.16650 D7 1.22139 -0.00065 0.00000 -0.02540 -0.02533 1.19606 D8 -0.19983 0.00225 0.00000 -0.00444 -0.00428 -0.20411 D9 3.00501 0.00529 0.00000 0.00981 0.01032 3.01533 D10 -1.88261 0.00494 0.00000 -0.02308 -0.02268 -1.90530 D11 -0.62387 -0.00080 0.00000 0.05171 0.05156 -0.57231 D12 1.51789 0.00022 0.00000 0.07206 0.07287 1.59077 D13 -2.53185 -0.00145 0.00000 0.10005 0.10079 -2.43106 D14 -0.57692 -0.00101 0.00000 0.08098 0.08123 -0.49569 D15 -1.41008 0.00067 0.00000 -0.02309 -0.02275 -1.43283 D16 1.67425 -0.00208 0.00000 -0.03582 -0.03577 1.63848 D17 0.41321 -0.00065 0.00000 -0.02648 -0.02652 0.38670 D18 1.16313 0.00181 0.00000 -0.03508 -0.03495 1.12817 D19 -1.91815 0.00474 0.00000 -0.02144 -0.02093 -1.93908 D20 -0.49939 0.00204 0.00000 -0.00318 -0.00253 -0.50191 D21 1.34305 -0.00112 0.00000 0.04512 0.04468 1.38773 D22 -0.87041 -0.00211 0.00000 0.03129 0.03058 -0.83983 D23 -2.78816 -0.00153 0.00000 0.05499 0.05490 -2.73326 D24 -0.76427 0.00001 0.00000 0.04340 0.04371 -0.72055 D25 -2.97773 -0.00099 0.00000 0.02957 0.02961 -2.94811 D26 1.38771 -0.00040 0.00000 0.05327 0.05393 1.44164 D27 -2.79420 -0.00100 0.00000 0.04944 0.04966 -2.74454 D28 1.27552 -0.00199 0.00000 0.03561 0.03556 1.31108 D29 -0.64223 -0.00141 0.00000 0.05931 0.05988 -0.58235 D30 1.40581 0.00091 0.00000 0.04913 0.04861 1.45442 D31 -2.86492 -0.00058 0.00000 0.03336 0.03137 -2.83354 D32 -0.77280 -0.00008 0.00000 0.04561 0.04595 -0.72685 D33 1.35317 -0.00042 0.00000 0.05455 0.05443 1.40760 D34 -1.59515 0.00092 0.00000 -0.01739 -0.01770 -1.61285 D35 1.49814 -0.00220 0.00000 -0.01511 -0.01567 1.48247 D36 -1.89092 0.00676 0.00000 -0.04941 -0.04852 -1.93945 D37 -3.00327 0.00234 0.00000 0.00497 0.00504 -2.99824 D38 0.06071 0.00246 0.00000 -0.00056 -0.00099 0.05972 D39 1.19898 0.00342 0.00000 -0.04699 -0.04638 1.15260 D40 0.08662 -0.00099 0.00000 0.00738 0.00718 0.09381 D41 -3.13258 -0.00087 0.00000 0.00185 0.00116 -3.13142 D42 -0.44573 0.00305 0.00000 -0.06576 -0.06582 -0.51155 D43 -2.25849 0.00122 0.00000 -0.10067 -0.10088 -2.35938 D44 0.96788 0.00016 0.00000 -0.08638 -0.08678 0.88110 D45 -1.99404 0.00462 0.00000 -0.08560 -0.08511 -2.07915 D46 2.47638 0.00278 0.00000 -0.12051 -0.12017 2.35621 D47 -0.58043 0.00172 0.00000 -0.10622 -0.10606 -0.68650 D48 1.07406 0.00477 0.00000 -0.09054 -0.09054 0.98353 D49 -0.73870 0.00294 0.00000 -0.12546 -0.12560 -0.86430 D50 2.48767 0.00188 0.00000 -0.11116 -0.11149 2.37618 D51 0.34400 -0.00139 0.00000 -0.02197 -0.02205 0.32195 D52 1.47868 -0.00148 0.00000 -0.06937 -0.06948 1.40920 D53 -1.70726 -0.00071 0.00000 -0.07767 -0.07756 -1.78481 D54 -1.06154 -0.00100 0.00000 0.04611 0.04637 -1.01517 D55 0.07314 -0.00109 0.00000 -0.00129 -0.00106 0.07208 D56 -3.11279 -0.00031 0.00000 -0.00959 -0.00914 -3.12194 D57 2.16819 -0.00195 0.00000 0.06111 0.06109 2.22928 D58 -2.98031 -0.00205 0.00000 0.01371 0.01366 -2.96665 D59 0.11694 -0.00127 0.00000 0.00542 0.00558 0.12252 D60 -0.49782 0.00230 0.00000 -0.00434 -0.00408 -0.50190 D61 -1.68846 0.00054 0.00000 0.02563 0.02650 -1.66196 D62 1.49370 -0.00013 0.00000 0.03311 0.03380 1.52749 Item Value Threshold Converged? Maximum Force 0.021723 0.000450 NO RMS Force 0.004340 0.000300 NO Maximum Displacement 0.176431 0.001800 NO RMS Displacement 0.045567 0.001200 NO Predicted change in Energy=-1.195235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572671 -0.921781 0.591983 2 1 0 -0.689374 -1.379522 0.135562 3 1 0 -2.404164 -1.622263 0.772147 4 6 0 -1.701639 0.370838 0.883403 5 1 0 -2.697396 0.785743 1.124408 6 1 0 -0.889536 1.111341 0.841051 7 6 0 -2.771310 -1.491416 -1.523523 8 1 0 -1.898678 -1.337143 -2.160095 9 1 0 -3.055045 -2.539426 -1.362825 10 6 0 -3.413541 -0.479387 -0.937937 11 1 0 -4.208463 -0.654626 -0.193294 12 6 0 -3.054892 0.915979 -1.152451 13 1 0 -3.896026 1.607405 -1.331220 14 6 0 -1.796297 1.352672 -1.249543 15 1 0 -0.940183 0.655650 -1.237938 16 1 0 -1.524540 2.404678 -1.393217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094559 0.000000 3 H 1.102051 1.845174 0.000000 4 C 1.331323 2.155853 2.116216 0.000000 5 H 2.112846 3.114215 2.451238 1.105333 0.000000 6 H 2.159234 2.596571 3.125930 1.099841 1.858672 7 C 2.497316 2.664497 2.328523 3.225752 3.493202 8 H 2.802274 2.595044 2.989122 3.495554 3.991560 9 H 2.938619 3.030997 2.413077 3.917510 4.167852 10 C 2.434168 3.063287 2.291156 2.640221 2.523229 11 H 2.763229 3.607992 2.263602 2.914622 2.468669 12 C 2.935539 3.538923 3.251184 2.504630 2.308431 13 H 3.936175 4.621234 4.132864 3.353952 2.853412 14 C 2.935023 3.257097 3.647872 2.349982 2.601736 15 H 2.497386 2.468063 3.372324 2.271788 2.947100 16 H 3.874102 4.165914 4.656049 3.057919 3.214807 6 7 8 9 10 6 H 0.000000 7 C 3.988312 0.000000 8 H 4.002539 1.091105 0.000000 9 H 4.782740 1.097567 1.848867 0.000000 10 C 3.473588 1.334008 2.127023 2.133732 0.000000 11 H 3.899203 2.129586 3.109541 2.500130 1.103224 12 C 2.949743 2.452278 2.725571 3.461803 1.456603 13 H 3.742168 3.302221 3.653327 4.231366 2.177651 14 C 2.291515 3.019032 2.841600 4.092152 2.463537 15 H 2.128947 2.836279 2.395894 3.833634 2.737847 16 H 2.658553 4.092794 3.837877 5.175667 3.477561 11 12 13 14 15 11 H 0.000000 12 C 2.171983 0.000000 13 H 2.551329 1.103420 0.000000 14 C 3.311110 1.335735 2.116701 0.000000 15 H 3.672841 2.132386 3.106694 1.104041 0.000000 16 H 4.242947 2.148527 2.502686 1.095998 1.850590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335294 1.590108 0.105059 2 1 0 -0.561991 1.827740 1.149185 3 1 0 -1.218356 1.552543 -0.553201 4 6 0 0.877031 1.317582 -0.372872 5 1 0 0.986417 0.866749 -1.376139 6 1 0 1.817356 1.441270 0.184029 7 6 0 -1.655825 -0.500489 0.454619 8 1 0 -1.353266 -0.619243 1.496188 9 1 0 -2.687933 -0.159674 0.302133 10 6 0 -0.812809 -0.702427 -0.559344 11 1 0 -1.088994 -0.451570 -1.597562 12 6 0 0.555104 -1.166273 -0.371328 13 1 0 0.890189 -1.966668 -1.052960 14 6 0 1.347453 -0.758064 0.623527 15 1 0 0.979959 -0.081025 1.414395 16 1 0 2.382664 -1.092743 0.755965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1028912 3.9352701 2.5457651 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 142.7400426686 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.008397 -0.000725 -0.009163 Ang= -1.43 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) = 0.115349034870 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008691798 -0.006342309 0.018469797 2 1 0.004188870 0.000578788 0.004777429 3 1 0.005014348 -0.003642679 0.007305649 4 6 0.004760285 -0.002731109 0.024813820 5 1 0.005430903 0.000205709 0.013127979 6 1 0.001043134 -0.002259589 0.004646384 7 6 -0.005118451 -0.006913119 -0.007030412 8 1 0.001657933 0.000264545 -0.006242645 9 1 -0.000408813 -0.000178683 -0.000270449 10 6 -0.011327734 0.008680604 -0.013469324 11 1 -0.004927630 0.000838007 -0.004591538 12 6 -0.010783923 0.003073528 -0.021123686 13 1 -0.001707222 -0.000038797 0.006792290 14 6 0.004511783 0.003918344 -0.021545808 15 1 0.001154726 0.003598626 -0.005806943 16 1 -0.002180007 0.000948134 0.000147457 ------------------------------------------------------------------- Cartesian Forces: Max 0.024813820 RMS 0.008210958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020354084 RMS 0.004114254 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 --- 0.00335 0.00632 0.00768 0.01059 0.01267 Eigenvalues --- 0.01382 0.01539 0.01596 0.01727 0.01911 Eigenvalues --- 0.02070 0.02142 0.02327 0.02445 0.02590 Eigenvalues --- 0.03040 0.04295 0.04363 0.04979 0.05213 Eigenvalues --- 0.06132 0.07548 0.08246 0.08626 0.08892 Eigenvalues --- 0.09746 0.10798 0.11393 0.27343 0.29003 Eigenvalues --- 0.29888 0.31284 0.32709 0.34190 0.35467 Eigenvalues --- 0.35531 0.36641 0.37156 0.41871 0.62960 Eigenvalues --- 0.71632 0.78389 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 D47 1 -0.54506 0.25886 0.24356 0.23425 0.21895 D43 D13 D48 D44 D45 1 0.19752 -0.17878 0.17320 0.17291 0.15789 RFO step: Lambda0=3.514950381D-03 Lambda=-2.06168125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.03520383 RMS(Int)= 0.00504265 Iteration 2 RMS(Cart)= 0.00424587 RMS(Int)= 0.00030336 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00030324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06842 0.00096 0.00000 -0.00203 -0.00204 2.06638 R2 2.08257 0.00178 0.00000 -0.00032 -0.00003 2.08255 R3 2.51584 0.00323 0.00000 -0.00030 -0.00023 2.51561 R4 4.90392 0.01328 0.00000 0.25950 0.25939 5.16331 R5 4.32966 0.02035 0.00000 0.01628 0.01625 4.34591 R6 2.08878 0.00163 0.00000 -0.00200 -0.00219 2.08658 R7 2.07840 -0.00102 0.00000 -0.00154 -0.00140 2.07700 R8 4.44082 0.01756 0.00000 0.04745 0.04735 4.48817 R9 4.36230 0.01906 0.00000 0.06784 0.06788 4.43018 R10 4.02313 0.01016 0.00000 -0.01626 -0.01622 4.00691 R11 2.06189 0.00359 0.00000 -0.00169 -0.00174 2.06015 R12 2.07410 0.00024 0.00000 0.00008 0.00008 2.07418 R13 2.52091 0.00684 0.00000 -0.00087 -0.00077 2.52014 R14 2.08479 0.00032 0.00000 -0.00005 -0.00005 2.08474 R15 2.75258 0.00267 0.00000 0.00268 0.00255 2.75513 R16 2.08516 0.00018 0.00000 -0.00002 -0.00002 2.08514 R17 2.52417 0.00746 0.00000 -0.00221 -0.00222 2.52196 R18 2.08633 0.00018 0.00000 -0.00033 -0.00017 2.08617 R19 2.07114 0.00035 0.00000 0.00029 0.00029 2.07143 A1 1.99460 -0.00003 0.00000 -0.00213 -0.00155 1.99305 A2 2.18400 0.00087 0.00000 0.00028 0.00038 2.18438 A3 2.10396 -0.00100 0.00000 0.00205 0.00136 2.10532 A4 1.55679 0.00268 0.00000 -0.03426 -0.03484 1.52195 A5 1.46391 0.00456 0.00000 -0.00135 -0.00199 1.46192 A6 2.09376 -0.00043 0.00000 -0.00027 -0.00065 2.09311 A7 2.18187 0.00015 0.00000 0.00241 0.00257 2.18444 A8 1.78327 0.00011 0.00000 -0.00896 -0.00897 1.77431 A9 2.00518 0.00011 0.00000 -0.00228 -0.00206 2.00312 A10 1.57558 -0.00206 0.00000 0.01525 0.01533 1.59091 A11 1.28022 -0.00020 0.00000 -0.00746 -0.00745 1.27277 A12 1.51640 0.00306 0.00000 -0.00488 -0.00515 1.51125 A13 1.44640 0.00282 0.00000 -0.00192 -0.00190 1.44450 A14 2.01217 0.00035 0.00000 -0.00016 -0.00039 2.01178 A15 2.13397 -0.00071 0.00000 0.00020 0.00063 2.13460 A16 2.13608 0.00023 0.00000 0.00028 0.00005 2.13613 A17 1.42455 0.00394 0.00000 -0.04593 -0.04624 1.37831 A18 1.30479 0.00048 0.00000 0.00284 0.00302 1.30781 A19 1.30199 0.00322 0.00000 -0.03292 -0.03249 1.26950 A20 2.07065 -0.00394 0.00000 0.03151 0.03093 2.10158 A21 2.12078 0.00012 0.00000 0.00439 0.00407 2.12485 A22 2.14547 0.00091 0.00000 -0.00588 -0.00589 2.13958 A23 2.01416 -0.00101 0.00000 0.00112 0.00143 2.01559 A24 1.40892 0.00211 0.00000 -0.04976 -0.04982 1.35910 A25 1.88936 0.00058 0.00000 0.05460 0.05432 1.94368 A26 1.51498 -0.00318 0.00000 0.00610 0.00600 1.52099 A27 2.02244 -0.00206 0.00000 -0.00023 0.00074 2.02318 A28 2.16023 0.00084 0.00000 -0.00280 -0.00354 2.15670 A29 2.09628 0.00131 0.00000 0.00208 0.00179 2.09808 A30 1.40543 0.00251 0.00000 0.00480 0.00460 1.41003 A31 1.26133 -0.00078 0.00000 -0.02945 -0.02929 1.23204 A32 2.10602 -0.00184 0.00000 0.03793 0.03790 2.14392 A33 2.12173 0.00161 0.00000 0.00259 0.00234 2.12407 A34 2.16153 -0.00123 0.00000 -0.00032 -0.00080 2.16073 A35 1.99885 -0.00036 0.00000 -0.00284 -0.00219 1.99666 A36 1.46417 0.00311 0.00000 0.02128 0.02132 1.48550 D1 1.35985 -0.00328 0.00000 -0.02257 -0.02212 1.33774 D2 -1.74372 0.00167 0.00000 -0.02903 -0.02843 -1.77215 D3 -1.90438 0.00446 0.00000 -0.03166 -0.03121 -1.93559 D4 1.20111 -0.00019 0.00000 -0.02556 -0.02523 1.17588 D5 2.89725 -0.00298 0.00000 0.01297 0.01300 2.91025 D6 -0.16650 -0.00030 0.00000 0.01529 0.01540 -0.15110 D7 1.19606 -0.00047 0.00000 0.00034 0.00041 1.19647 D8 -0.20411 0.00223 0.00000 0.00621 0.00637 -0.19774 D9 3.01533 0.00491 0.00000 0.00853 0.00876 3.02409 D10 -1.90530 0.00474 0.00000 -0.00642 -0.00622 -1.91152 D11 -0.57231 -0.00085 0.00000 0.03216 0.03186 -0.54045 D12 1.59077 0.00026 0.00000 0.05638 0.05695 1.64772 D13 -2.43106 -0.00175 0.00000 0.07908 0.07957 -2.35149 D14 -0.49569 -0.00101 0.00000 0.06185 0.06196 -0.43373 D15 -1.43283 0.00086 0.00000 -0.01476 -0.01463 -1.44746 D16 1.63848 -0.00155 0.00000 -0.01667 -0.01659 1.62190 D17 0.38670 -0.00031 0.00000 -0.01614 -0.01601 0.37068 D18 1.12817 0.00193 0.00000 -0.01602 -0.01588 1.11230 D19 -1.93908 0.00451 0.00000 -0.01386 -0.01364 -1.95271 D20 -0.50191 0.00197 0.00000 0.00089 0.00115 -0.50077 D21 1.38773 -0.00131 0.00000 0.02371 0.02342 1.41115 D22 -0.83983 -0.00218 0.00000 0.00984 0.00945 -0.83038 D23 -2.73326 -0.00161 0.00000 0.03370 0.03378 -2.69948 D24 -0.72055 -0.00036 0.00000 0.02131 0.02147 -0.69909 D25 -2.94811 -0.00122 0.00000 0.00744 0.00750 -2.94061 D26 1.44164 -0.00066 0.00000 0.03130 0.03183 1.47347 D27 -2.74454 -0.00119 0.00000 0.02771 0.02772 -2.71683 D28 1.31108 -0.00205 0.00000 0.01384 0.01375 1.32483 D29 -0.58235 -0.00149 0.00000 0.03770 0.03808 -0.54427 D30 1.45442 0.00085 0.00000 0.03007 0.02994 1.48436 D31 -2.83354 -0.00074 0.00000 0.01384 0.01268 -2.82086 D32 -0.72685 -0.00039 0.00000 0.02533 0.02538 -0.70148 D33 1.40760 -0.00069 0.00000 0.02866 0.02855 1.43615 D34 -1.61285 0.00097 0.00000 -0.01231 -0.01248 -1.62533 D35 1.48247 -0.00198 0.00000 -0.00465 -0.00488 1.47759 D36 -1.93945 0.00674 0.00000 -0.05088 -0.05045 -1.98989 D37 -2.99824 0.00209 0.00000 -0.00616 -0.00626 -3.00449 D38 0.05972 0.00232 0.00000 -0.01165 -0.01195 0.04778 D39 1.15260 0.00359 0.00000 -0.04269 -0.04232 1.11028 D40 0.09381 -0.00107 0.00000 0.00203 0.00187 0.09568 D41 -3.13142 -0.00083 0.00000 -0.00345 -0.00382 -3.13524 D42 -0.51155 0.00325 0.00000 -0.04572 -0.04580 -0.55735 D43 -2.35938 0.00157 0.00000 -0.08365 -0.08380 -2.44317 D44 0.88110 0.00057 0.00000 -0.07264 -0.07283 0.80827 D45 -2.07915 0.00468 0.00000 -0.06659 -0.06645 -2.14560 D46 2.35621 0.00300 0.00000 -0.10453 -0.10445 2.25176 D47 -0.68650 0.00200 0.00000 -0.09352 -0.09349 -0.77999 D48 0.98353 0.00495 0.00000 -0.07160 -0.07167 0.91186 D49 -0.86430 0.00327 0.00000 -0.10953 -0.10967 -0.97397 D50 2.37618 0.00227 0.00000 -0.09852 -0.09871 2.27747 D51 0.32195 -0.00100 0.00000 -0.01374 -0.01368 0.30827 D52 1.40920 -0.00086 0.00000 -0.04901 -0.04895 1.36025 D53 -1.78481 -0.00021 0.00000 -0.06327 -0.06309 -1.84791 D54 -1.01517 -0.00117 0.00000 0.04220 0.04225 -0.97292 D55 0.07208 -0.00103 0.00000 0.00693 0.00698 0.07906 D56 -3.12194 -0.00039 0.00000 -0.00732 -0.00716 -3.12909 D57 2.22928 -0.00203 0.00000 0.05379 0.05374 2.28302 D58 -2.96665 -0.00189 0.00000 0.01852 0.01847 -2.94819 D59 0.12252 -0.00124 0.00000 0.00427 0.00433 0.12685 D60 -0.50190 0.00217 0.00000 -0.00136 -0.00143 -0.50333 D61 -1.66196 0.00046 0.00000 0.01771 0.01808 -1.64387 D62 1.52749 -0.00009 0.00000 0.03067 0.03096 1.55845 Item Value Threshold Converged? Maximum Force 0.020354 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.156675 0.001800 NO RMS Displacement 0.037016 0.001200 NO Predicted change in Energy=-1.259017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552867 -0.926756 0.598776 2 1 0 -0.650038 -1.357285 0.156911 3 1 0 -2.368496 -1.651067 0.755651 4 6 0 -1.718783 0.358148 0.904704 5 1 0 -2.726705 0.742633 1.140207 6 1 0 -0.928996 1.122067 0.878603 7 6 0 -2.800809 -1.487718 -1.537642 8 1 0 -1.974035 -1.341942 -2.233129 9 1 0 -3.076315 -2.533484 -1.349986 10 6 0 -3.403639 -0.468889 -0.923576 11 1 0 -4.150991 -0.630609 -0.128366 12 6 0 -3.046456 0.922042 -1.175296 13 1 0 -3.884057 1.599462 -1.414129 14 6 0 -1.787595 1.359122 -1.247995 15 1 0 -0.929168 0.667225 -1.192404 16 1 0 -1.514804 2.405792 -1.425817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093481 0.000000 3 H 1.102038 1.843338 0.000000 4 C 1.331201 2.155022 2.116905 0.000000 5 H 2.111374 3.112728 2.450714 1.104172 0.000000 6 H 2.159906 2.597276 3.126907 1.099099 1.855846 7 C 2.536990 2.741229 2.339395 3.247007 3.485805 8 H 2.893000 2.732305 3.030505 3.577912 4.036256 9 H 2.949600 3.088851 2.390266 3.909994 4.129919 10 C 2.439786 3.088530 2.299754 2.620179 2.487011 11 H 2.714163 3.586936 2.236092 2.821437 2.350247 12 C 2.965838 3.565519 3.287716 2.531224 2.344351 13 H 3.983467 4.655040 4.191755 3.406796 2.932277 14 C 2.948033 3.262923 3.662415 2.375037 2.639222 15 H 2.477520 2.448919 3.352769 2.262054 2.945827 16 H 3.899525 4.172960 4.684623 3.108984 3.289267 6 7 8 9 10 6 H 0.000000 7 C 4.019067 0.000000 8 H 4.104427 1.090187 0.000000 9 H 4.789638 1.097608 1.847900 0.000000 10 C 3.450050 1.333602 2.126245 2.133429 0.000000 11 H 3.803565 2.131592 3.110492 2.503640 1.103199 12 C 2.956713 2.449200 2.719324 3.460067 1.457954 13 H 3.770532 3.274044 3.601500 4.211627 2.179339 14 C 2.305604 3.035622 2.881145 4.101656 2.461396 15 H 2.120366 2.875067 2.492310 3.857409 2.736061 16 H 2.702124 4.101918 3.861108 5.180783 3.476166 11 12 13 14 15 11 H 0.000000 12 C 2.174117 0.000000 13 H 2.587983 1.103410 0.000000 14 C 3.286068 1.334562 2.116723 0.000000 15 H 3.632725 2.132635 3.106380 1.103952 0.000000 16 H 4.225233 2.147145 2.502731 1.096153 1.849342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310359 1.609536 0.142214 2 1 0 -0.496408 1.847019 1.193256 3 1 0 -1.217004 1.591195 -0.484001 4 6 0 0.880282 1.323208 -0.379788 5 1 0 0.947461 0.885580 -1.391305 6 1 0 1.841183 1.419670 0.144980 7 6 0 -1.671761 -0.510935 0.436333 8 1 0 -1.403028 -0.715268 1.472932 9 1 0 -2.689158 -0.128773 0.282710 10 6 0 -0.809303 -0.670564 -0.568246 11 1 0 -1.046285 -0.342174 -1.594428 12 6 0 0.540395 -1.185074 -0.370194 13 1 0 0.838551 -2.021682 -1.024950 14 6 0 1.346417 -0.782741 0.614445 15 1 0 1.004934 -0.077469 1.392062 16 1 0 2.365726 -1.158678 0.760162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0615157 3.9189621 2.5183583 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 142.5060430291 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006690 -0.000650 0.005615 Ang= -1.00 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) = 0.114029211673 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.007778969 -0.005658568 0.017975953 2 1 0.004398567 0.000484670 0.003953789 3 1 0.004975152 -0.003558429 0.006710405 4 6 0.003959166 -0.003290000 0.023014678 5 1 0.004668042 0.000903282 0.012538562 6 1 0.001419570 -0.002135090 0.004452065 7 6 -0.005885919 -0.006793347 -0.005897070 8 1 0.002035190 0.000383605 -0.006129804 9 1 -0.000443930 -0.000199022 -0.000274355 10 6 -0.009831061 0.007851733 -0.013269477 11 1 -0.005648456 0.000752078 -0.004717052 12 6 -0.009517713 0.002365705 -0.019759180 13 1 -0.002050637 0.000271359 0.007279098 14 6 0.005145599 0.003904880 -0.020797545 15 1 0.001184022 0.003669645 -0.005469001 16 1 -0.002186562 0.001047502 0.000388934 ------------------------------------------------------------------- Cartesian Forces: Max 0.023014678 RMS 0.007788218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019203810 RMS 0.003932358 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 --- 0.00287 0.00630 0.00766 0.01058 0.01265 Eigenvalues --- 0.01379 0.01536 0.01593 0.01727 0.01908 Eigenvalues --- 0.02063 0.02127 0.02324 0.02438 0.02580 Eigenvalues --- 0.03016 0.04271 0.04315 0.04955 0.05188 Eigenvalues --- 0.06087 0.07393 0.08165 0.08508 0.08841 Eigenvalues --- 0.09702 0.10668 0.11343 0.27205 0.28910 Eigenvalues --- 0.29785 0.31237 0.32660 0.34147 0.35402 Eigenvalues --- 0.35489 0.36635 0.37118 0.41648 0.62707 Eigenvalues --- 0.71408 0.78166 Eigenvectors required to have negative eigenvalues: R4 D46 D49 D47 D50 1 0.61020 -0.24118 -0.24036 -0.21344 -0.21262 D43 D13 D45 D48 D44 1 -0.18388 0.17489 -0.15803 -0.15721 -0.15614 RFO step: Lambda0=2.868643583D-03 Lambda=-1.93747367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.03335876 RMS(Int)= 0.00567087 Iteration 2 RMS(Cart)= 0.00480165 RMS(Int)= 0.00027579 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00027561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 0.00121 0.00000 -0.00191 -0.00192 2.06446 R2 2.08255 0.00175 0.00000 0.00182 0.00211 2.08466 R3 2.51561 0.00297 0.00000 -0.00063 -0.00064 2.51496 R4 5.16331 0.01249 0.00000 0.26711 0.26691 5.43022 R5 4.34591 0.01920 0.00000 -0.00885 -0.00880 4.33711 R6 2.08658 0.00198 0.00000 -0.00036 -0.00058 2.08600 R7 2.07700 -0.00069 0.00000 -0.00058 -0.00053 2.07647 R8 4.48817 0.01650 0.00000 0.03378 0.03373 4.52190 R9 4.43018 0.01785 0.00000 0.04760 0.04759 4.47778 R10 4.00691 0.00953 0.00000 -0.03415 -0.03405 3.97286 R11 2.06015 0.00360 0.00000 -0.00188 -0.00187 2.05829 R12 2.07418 0.00025 0.00000 0.00002 0.00002 2.07420 R13 2.52014 0.00613 0.00000 -0.00115 -0.00102 2.51912 R14 2.08474 0.00032 0.00000 0.00018 0.00018 2.08493 R15 2.75513 0.00277 0.00000 0.00261 0.00252 2.75765 R16 2.08514 0.00015 0.00000 0.00023 0.00023 2.08537 R17 2.52196 0.00758 0.00000 -0.00137 -0.00133 2.52063 R18 2.08617 0.00018 0.00000 -0.00001 0.00014 2.08630 R19 2.07143 0.00039 0.00000 0.00027 0.00027 2.07170 A1 1.99305 -0.00019 0.00000 -0.00159 -0.00098 1.99207 A2 2.18438 0.00080 0.00000 0.00039 0.00039 2.18477 A3 2.10532 -0.00074 0.00000 0.00140 0.00077 2.10609 A4 1.52195 0.00265 0.00000 -0.03865 -0.03921 1.48274 A5 1.46192 0.00447 0.00000 0.00255 0.00206 1.46397 A6 2.09311 -0.00034 0.00000 0.00069 0.00036 2.09347 A7 2.18444 0.00013 0.00000 0.00156 0.00171 2.18615 A8 1.77431 0.00022 0.00000 -0.00805 -0.00805 1.76626 A9 2.00312 0.00006 0.00000 -0.00253 -0.00236 2.00077 A10 1.59091 -0.00203 0.00000 0.01087 0.01097 1.60188 A11 1.27277 -0.00021 0.00000 -0.00602 -0.00603 1.26674 A12 1.51125 0.00281 0.00000 -0.00405 -0.00419 1.50706 A13 1.44450 0.00270 0.00000 -0.00200 -0.00195 1.44256 A14 2.01178 0.00042 0.00000 -0.00027 -0.00056 2.01122 A15 2.13460 -0.00084 0.00000 0.00037 0.00092 2.13552 A16 2.13613 0.00032 0.00000 0.00019 -0.00010 2.13603 A17 1.37831 0.00398 0.00000 -0.04870 -0.04896 1.32935 A18 1.30781 0.00054 0.00000 0.00710 0.00717 1.31498 A19 1.26950 0.00320 0.00000 -0.02954 -0.02916 1.24034 A20 2.10158 -0.00408 0.00000 0.02773 0.02721 2.12879 A21 2.12485 -0.00002 0.00000 0.00337 0.00312 2.12797 A22 2.13958 0.00110 0.00000 -0.00415 -0.00413 2.13545 A23 2.01559 -0.00104 0.00000 0.00081 0.00103 2.01662 A24 1.35910 0.00246 0.00000 -0.04206 -0.04208 1.31701 A25 1.94368 0.00021 0.00000 0.04903 0.04874 1.99243 A26 1.52099 -0.00307 0.00000 0.00468 0.00466 1.52565 A27 2.02318 -0.00221 0.00000 -0.00025 0.00057 2.02375 A28 2.15670 0.00104 0.00000 -0.00143 -0.00209 2.15461 A29 2.09808 0.00126 0.00000 0.00053 0.00030 2.09838 A30 1.41003 0.00227 0.00000 0.00282 0.00267 1.41270 A31 1.23204 -0.00066 0.00000 -0.03097 -0.03078 1.20126 A32 2.14392 -0.00178 0.00000 0.03668 0.03657 2.18049 A33 2.12407 0.00142 0.00000 0.00067 0.00038 2.12446 A34 2.16073 -0.00103 0.00000 0.00050 0.00008 2.16081 A35 1.99666 -0.00036 0.00000 -0.00163 -0.00096 1.99570 A36 1.48550 0.00298 0.00000 0.02494 0.02498 1.51047 D1 1.33774 -0.00315 0.00000 -0.02472 -0.02435 1.31339 D2 -1.77215 0.00156 0.00000 -0.03213 -0.03163 -1.80378 D3 -1.93559 0.00439 0.00000 -0.03252 -0.03214 -1.96774 D4 1.17588 -0.00006 0.00000 -0.02550 -0.02523 1.15065 D5 2.91025 -0.00285 0.00000 0.01650 0.01656 2.92681 D6 -0.15110 -0.00037 0.00000 0.02100 0.02110 -0.13000 D7 1.19647 -0.00047 0.00000 0.00828 0.00834 1.20481 D8 -0.19774 0.00213 0.00000 0.00870 0.00886 -0.18888 D9 3.02409 0.00461 0.00000 0.01321 0.01340 3.03750 D10 -1.91152 0.00451 0.00000 0.00048 0.00064 -1.91088 D11 -0.54045 -0.00086 0.00000 0.02633 0.02582 -0.51463 D12 1.64772 0.00043 0.00000 0.05790 0.05850 1.70622 D13 -2.35149 -0.00195 0.00000 0.07590 0.07625 -2.27524 D14 -0.43373 -0.00104 0.00000 0.05844 0.05847 -0.37526 D15 -1.44746 0.00098 0.00000 -0.00849 -0.00845 -1.45591 D16 1.62190 -0.00124 0.00000 -0.01238 -0.01236 1.60954 D17 0.37068 -0.00003 0.00000 -0.01125 -0.01119 0.35949 D18 1.11230 0.00195 0.00000 -0.01445 -0.01430 1.09799 D19 -1.95271 0.00433 0.00000 -0.01026 -0.01007 -1.96279 D20 -0.50077 0.00185 0.00000 0.00025 0.00050 -0.50027 D21 1.41115 -0.00145 0.00000 0.01771 0.01743 1.42859 D22 -0.83038 -0.00212 0.00000 0.00348 0.00307 -0.82730 D23 -2.69948 -0.00161 0.00000 0.02925 0.02934 -2.67014 D24 -0.69909 -0.00062 0.00000 0.01543 0.01552 -0.68356 D25 -2.94061 -0.00129 0.00000 0.00121 0.00116 -2.93945 D26 1.47347 -0.00078 0.00000 0.02697 0.02743 1.50090 D27 -2.71683 -0.00138 0.00000 0.02094 0.02092 -2.69590 D28 1.32483 -0.00205 0.00000 0.00672 0.00656 1.33139 D29 -0.54427 -0.00154 0.00000 0.03248 0.03283 -0.51144 D30 1.48436 0.00082 0.00000 0.02407 0.02389 1.50825 D31 -2.82086 -0.00075 0.00000 0.00658 0.00561 -2.81525 D32 -0.70148 -0.00066 0.00000 0.01801 0.01806 -0.68342 D33 1.43615 -0.00081 0.00000 0.02284 0.02274 1.45890 D34 -1.62533 0.00090 0.00000 -0.01620 -0.01631 -1.64164 D35 1.47759 -0.00195 0.00000 -0.00768 -0.00780 1.46979 D36 -1.98989 0.00673 0.00000 -0.05018 -0.04979 -2.03969 D37 -3.00449 0.00185 0.00000 -0.01372 -0.01389 -3.01838 D38 0.04778 0.00223 0.00000 -0.01323 -0.01352 0.03425 D39 1.11028 0.00369 0.00000 -0.04106 -0.04069 1.06960 D40 0.09568 -0.00119 0.00000 -0.00461 -0.00478 0.09090 D41 -3.13524 -0.00081 0.00000 -0.00411 -0.00441 -3.13965 D42 -0.55735 0.00337 0.00000 -0.04326 -0.04339 -0.60073 D43 -2.44317 0.00189 0.00000 -0.07934 -0.07949 -2.52267 D44 0.80827 0.00093 0.00000 -0.06727 -0.06744 0.74083 D45 -2.14560 0.00464 0.00000 -0.06823 -0.06823 -2.21383 D46 2.25176 0.00316 0.00000 -0.10431 -0.10434 2.14742 D47 -0.77999 0.00220 0.00000 -0.09225 -0.09228 -0.87227 D48 0.91186 0.00503 0.00000 -0.06762 -0.06777 0.84409 D49 -0.97397 0.00356 0.00000 -0.10370 -0.10387 -1.07784 D50 2.27747 0.00260 0.00000 -0.09164 -0.09182 2.18565 D51 0.30827 -0.00068 0.00000 -0.00946 -0.00947 0.29880 D52 1.36025 -0.00048 0.00000 -0.04761 -0.04753 1.31272 D53 -1.84791 0.00018 0.00000 -0.05663 -0.05648 -1.90439 D54 -0.97292 -0.00128 0.00000 0.03842 0.03835 -0.93457 D55 0.07906 -0.00107 0.00000 0.00028 0.00029 0.07935 D56 -3.12909 -0.00041 0.00000 -0.00874 -0.00866 -3.13776 D57 2.28302 -0.00207 0.00000 0.05104 0.05089 2.33391 D58 -2.94819 -0.00186 0.00000 0.01289 0.01283 -2.93536 D59 0.12685 -0.00120 0.00000 0.00387 0.00388 0.13072 D60 -0.50333 0.00195 0.00000 -0.00328 -0.00343 -0.50676 D61 -1.64387 0.00038 0.00000 0.01941 0.01961 -1.62426 D62 1.55845 -0.00019 0.00000 0.02758 0.02774 1.58619 Item Value Threshold Converged? Maximum Force 0.019204 0.000450 NO RMS Force 0.003932 0.000300 NO Maximum Displacement 0.153763 0.001800 NO RMS Displacement 0.035538 0.001200 NO Predicted change in Energy= 8.517900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535157 -0.928106 0.602874 2 1 0 -0.613036 -1.334917 0.181352 3 1 0 -2.338670 -1.672701 0.732855 4 6 0 -1.734525 0.348489 0.921850 5 1 0 -2.753493 0.707032 1.149167 6 1 0 -0.964757 1.132550 0.911471 7 6 0 -2.831185 -1.487268 -1.551715 8 1 0 -2.055403 -1.350565 -2.303929 9 1 0 -3.098581 -2.530448 -1.339496 10 6 0 -3.390295 -0.461927 -0.908970 11 1 0 -4.091004 -0.611448 -0.069976 12 6 0 -3.035956 0.924824 -1.193371 13 1 0 -3.869250 1.585448 -1.488296 14 6 0 -1.778514 1.367042 -1.242987 15 1 0 -0.918082 0.682748 -1.141665 16 1 0 -1.505847 2.407986 -1.452653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092466 0.000000 3 H 1.103155 1.842842 0.000000 4 C 1.330860 2.154050 2.117999 0.000000 5 H 2.111032 3.112519 2.451229 1.103866 0.000000 6 H 2.160299 2.597147 3.128734 1.098819 1.853953 7 C 2.575773 2.819027 2.344401 3.269738 3.480769 8 H 2.983058 2.873550 3.066932 3.659973 4.079818 9 H 2.963882 3.149636 2.368087 3.906740 4.098025 10 C 2.438141 3.108710 2.295099 2.598124 2.451104 11 H 2.661833 3.561296 2.200334 2.730968 2.239115 12 C 2.985338 3.587036 3.308125 2.549519 2.369537 13 H 4.017330 4.681793 4.229861 3.449047 2.995453 14 C 2.955357 3.269199 3.668484 2.392887 2.666196 15 H 2.453375 2.431954 3.328669 2.244193 2.935512 16 H 3.918618 4.180479 4.703409 3.151522 3.349527 6 7 8 9 10 6 H 0.000000 7 C 4.051454 0.000000 8 H 4.206444 1.089198 0.000000 9 H 4.799752 1.097617 1.846748 0.000000 10 C 3.426309 1.333060 2.125447 2.132893 0.000000 11 H 3.711898 2.133015 3.111352 2.505822 1.103295 12 C 2.960300 2.447147 2.715183 3.458928 1.459286 13 H 3.794744 3.243946 3.546191 4.190069 2.181000 14 C 2.314925 3.057861 2.930470 4.116106 2.460596 15 H 2.102348 2.921827 2.603598 3.888232 2.734275 16 H 2.740182 4.115743 3.892736 5.190159 3.476080 11 12 13 14 15 11 H 0.000000 12 C 2.176068 0.000000 13 H 2.624339 1.103533 0.000000 14 C 3.261593 1.333859 2.116378 0.000000 15 H 3.590389 2.132291 3.105546 1.104024 0.000000 16 H 4.208541 2.146679 2.502702 1.096299 1.848953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217928 1.633233 0.175703 2 1 0 -0.355438 1.882746 1.230366 3 1 0 -1.146032 1.663803 -0.419813 4 6 0 0.938121 1.288180 -0.386150 5 1 0 0.950157 0.859056 -1.403120 6 1 0 1.918709 1.321519 0.108559 7 6 0 -1.710938 -0.451675 0.417953 8 1 0 -1.491668 -0.748057 1.442858 9 1 0 -2.695404 0.008783 0.264430 10 6 0 -0.831918 -0.604566 -0.572500 11 1 0 -1.014675 -0.199681 -1.582415 12 6 0 0.475821 -1.219009 -0.368057 13 1 0 0.699905 -2.098085 -0.996385 14 6 0 1.314153 -0.857373 0.604362 15 1 0 1.031465 -0.110332 1.366521 16 1 0 2.299118 -1.312494 0.761137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0484814 3.8913200 2.4941826 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 142.3357294124 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.005935 -0.000579 0.025722 Ang= -3.03 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) = 0.114083856519 A.U. after 12 cycles NFock= 11 Conv=0.17D-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 0.006961043 -0.006085116 0.018378443 2 1 0.004618778 0.000398277 0.003217872 3 1 0.005743592 -0.003239540 0.006557055 4 6 0.003362838 -0.003247802 0.022375754 5 1 0.004486662 0.001428559 0.012352702 6 1 0.001655869 -0.002153290 0.004676649 7 6 -0.006669163 -0.006820528 -0.005271351 8 1 0.002482000 0.000459636 -0.006178859 9 1 -0.000509635 -0.000250006 -0.000284406 10 6 -0.009447399 0.007612404 -0.013903366 11 1 -0.006425166 0.000621518 -0.004797969 12 6 -0.008368640 0.001933422 -0.019300154 13 1 -0.002406146 0.000505670 0.007646505 14 6 0.005410185 0.003716686 -0.020287562 15 1 0.001364664 0.004038936 -0.005749032 16 1 -0.002259481 0.001081172 0.000567719 ------------------------------------------------------------------- Cartesian Forces: Max 0.022375754 RMS 0.007719463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019128779 RMS 0.003937895 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00633 0.00768 0.01057 0.01263 Eigenvalues --- 0.01376 0.01533 0.01591 0.01726 0.01905 Eigenvalues --- 0.02057 0.02116 0.02320 0.02432 0.02570 Eigenvalues --- 0.02994 0.04222 0.04280 0.04929 0.05161 Eigenvalues --- 0.06039 0.07238 0.08088 0.08420 0.08792 Eigenvalues --- 0.09637 0.10535 0.11295 0.27084 0.28810 Eigenvalues --- 0.29686 0.31193 0.32605 0.34096 0.35280 Eigenvalues --- 0.35475 0.36628 0.37076 0.41429 0.62500 Eigenvalues --- 0.71168 0.77939 Eigenvectors required to have negative eigenvalues: R4 D46 D49 D47 D50 1 0.65212 -0.24966 -0.24364 -0.21277 -0.20674 D43 D13 D45 D44 D48 1 -0.18026 0.15277 -0.14651 -0.14336 -0.14048 RFO step: Lambda0=2.310472965D-03 Lambda=-1.95021486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02949995 RMS(Int)= 0.00594782 Iteration 2 RMS(Cart)= 0.00507819 RMS(Int)= 0.00020874 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00020849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 0.00140 0.00000 -0.00184 -0.00183 2.06263 R2 2.08466 0.00130 0.00000 0.00005 0.00022 2.08488 R3 2.51496 0.00323 0.00000 -0.00051 -0.00053 2.51444 R4 5.43022 0.01226 0.00000 0.27023 0.26992 5.70014 R5 4.33711 0.01913 0.00000 -0.01555 -0.01537 4.32174 R6 2.08600 0.00209 0.00000 -0.00106 -0.00125 2.08476 R7 2.07647 -0.00057 0.00000 -0.00128 -0.00127 2.07519 R8 4.52190 0.01611 0.00000 0.02778 0.02778 4.54968 R9 4.47778 0.01751 0.00000 0.04609 0.04605 4.52382 R10 3.97286 0.00947 0.00000 -0.03503 -0.03490 3.93796 R11 2.05829 0.00360 0.00000 -0.00174 -0.00162 2.05666 R12 2.07420 0.00031 0.00000 0.00012 0.00012 2.07432 R13 2.51912 0.00580 0.00000 -0.00104 -0.00095 2.51817 R14 2.08493 0.00035 0.00000 0.00033 0.00033 2.08525 R15 2.75765 0.00288 0.00000 0.00192 0.00184 2.75949 R16 2.08537 0.00008 0.00000 0.00044 0.00044 2.08581 R17 2.52063 0.00759 0.00000 -0.00190 -0.00185 2.51878 R18 2.08630 0.00016 0.00000 -0.00039 -0.00024 2.08607 R19 2.07170 0.00036 0.00000 0.00038 0.00038 2.07209 A1 1.99207 -0.00040 0.00000 -0.00227 -0.00183 1.99024 A2 2.18477 0.00083 0.00000 -0.00013 -0.00020 2.18457 A3 2.10609 -0.00053 0.00000 0.00263 0.00220 2.10829 A4 1.48274 0.00283 0.00000 -0.03936 -0.03978 1.44296 A5 1.46397 0.00463 0.00000 0.00712 0.00689 1.47086 A6 2.09347 -0.00029 0.00000 0.00189 0.00168 2.09515 A7 2.18615 0.00017 0.00000 0.00143 0.00155 2.18770 A8 1.76626 0.00027 0.00000 -0.00408 -0.00402 1.76224 A9 2.00077 -0.00004 0.00000 -0.00333 -0.00325 1.99752 A10 1.60188 -0.00211 0.00000 0.00269 0.00277 1.60465 A11 1.26674 -0.00017 0.00000 0.00090 0.00084 1.26757 A12 1.50706 0.00276 0.00000 -0.00146 -0.00150 1.50556 A13 1.44256 0.00270 0.00000 -0.00040 -0.00032 1.44224 A14 2.01122 0.00047 0.00000 -0.00070 -0.00094 2.01028 A15 2.13552 -0.00093 0.00000 0.00117 0.00160 2.13712 A16 2.13603 0.00038 0.00000 -0.00017 -0.00041 2.13562 A17 1.32935 0.00416 0.00000 -0.05128 -0.05136 1.27799 A18 1.31498 0.00067 0.00000 0.01290 0.01304 1.32802 A19 1.24034 0.00329 0.00000 -0.02837 -0.02818 1.21216 A20 2.12879 -0.00447 0.00000 0.02099 0.02061 2.14939 A21 2.12797 -0.00016 0.00000 0.00243 0.00235 2.13032 A22 2.13545 0.00123 0.00000 -0.00412 -0.00423 2.13122 A23 2.01662 -0.00104 0.00000 0.00189 0.00207 2.01870 A24 1.31701 0.00288 0.00000 -0.02911 -0.02901 1.28800 A25 1.99243 0.00002 0.00000 0.04883 0.04860 2.04103 A26 1.52565 -0.00314 0.00000 -0.00411 -0.00408 1.52157 A27 2.02375 -0.00246 0.00000 -0.00137 -0.00083 2.02291 A28 2.15461 0.00132 0.00000 0.00100 0.00048 2.15509 A29 2.09838 0.00123 0.00000 -0.00123 -0.00135 2.09703 A30 1.41270 0.00226 0.00000 0.00654 0.00646 1.41915 A31 1.20126 -0.00050 0.00000 -0.02725 -0.02707 1.17418 A32 2.18049 -0.00185 0.00000 0.03293 0.03283 2.21332 A33 2.12446 0.00145 0.00000 0.00403 0.00387 2.12833 A34 2.16081 -0.00092 0.00000 -0.00175 -0.00224 2.15857 A35 1.99570 -0.00049 0.00000 -0.00300 -0.00241 1.99330 A36 1.51047 0.00292 0.00000 0.03033 0.03040 1.54087 D1 1.31339 -0.00308 0.00000 -0.01935 -0.01923 1.29416 D2 -1.80378 0.00166 0.00000 -0.03021 -0.03003 -1.83381 D3 -1.96774 0.00453 0.00000 -0.03048 -0.03029 -1.99803 D4 1.15065 0.00004 0.00000 -0.02019 -0.02005 1.13060 D5 2.92681 -0.00294 0.00000 0.02297 0.02310 2.94990 D6 -0.13000 -0.00050 0.00000 0.02335 0.02346 -0.10654 D7 1.20481 -0.00051 0.00000 0.02173 0.02179 1.22660 D8 -0.18888 0.00209 0.00000 0.01151 0.01167 -0.17721 D9 3.03750 0.00453 0.00000 0.01190 0.01203 3.04953 D10 -1.91088 0.00451 0.00000 0.01027 0.01036 -1.90052 D11 -0.51463 -0.00090 0.00000 0.01327 0.01274 -0.50189 D12 1.70622 0.00052 0.00000 0.04980 0.05029 1.75651 D13 -2.27524 -0.00231 0.00000 0.06255 0.06278 -2.21246 D14 -0.37526 -0.00109 0.00000 0.04627 0.04624 -0.32902 D15 -1.45591 0.00114 0.00000 -0.00138 -0.00142 -1.45732 D16 1.60954 -0.00104 0.00000 -0.00153 -0.00154 1.60800 D17 0.35949 0.00014 0.00000 -0.00419 -0.00415 0.35534 D18 1.09799 0.00202 0.00000 -0.00266 -0.00247 1.09552 D19 -1.96279 0.00436 0.00000 -0.00251 -0.00233 -1.96512 D20 -0.50027 0.00184 0.00000 0.00228 0.00247 -0.49780 D21 1.42859 -0.00166 0.00000 0.00300 0.00281 1.43139 D22 -0.82730 -0.00223 0.00000 -0.01192 -0.01218 -0.83948 D23 -2.67014 -0.00170 0.00000 0.01543 0.01562 -2.65452 D24 -0.68356 -0.00088 0.00000 0.00101 0.00102 -0.68254 D25 -2.93945 -0.00144 0.00000 -0.01391 -0.01397 -2.95342 D26 1.50090 -0.00091 0.00000 0.01345 0.01383 1.51473 D27 -2.69590 -0.00156 0.00000 0.00552 0.00545 -2.69045 D28 1.33139 -0.00212 0.00000 -0.00940 -0.00954 1.32185 D29 -0.51144 -0.00159 0.00000 0.01795 0.01827 -0.49318 D30 1.50825 0.00090 0.00000 0.01290 0.01285 1.52111 D31 -2.81525 -0.00072 0.00000 -0.00434 -0.00494 -2.82019 D32 -0.68342 -0.00091 0.00000 0.00338 0.00337 -0.68005 D33 1.45890 -0.00101 0.00000 0.00547 0.00540 1.46429 D34 -1.64164 0.00094 0.00000 -0.01513 -0.01527 -1.65691 D35 1.46979 -0.00197 0.00000 -0.00406 -0.00414 1.46565 D36 -2.03969 0.00711 0.00000 -0.04870 -0.04853 -2.08822 D37 -3.01838 0.00181 0.00000 -0.01949 -0.01973 -3.03811 D38 0.03425 0.00226 0.00000 -0.01656 -0.01684 0.01741 D39 1.06960 0.00399 0.00000 -0.03685 -0.03661 1.03299 D40 0.09090 -0.00130 0.00000 -0.00764 -0.00781 0.08309 D41 -3.13965 -0.00085 0.00000 -0.00471 -0.00492 3.13862 D42 -0.60073 0.00359 0.00000 -0.03098 -0.03103 -0.63176 D43 -2.52267 0.00212 0.00000 -0.07330 -0.07338 -2.59604 D44 0.74083 0.00118 0.00000 -0.05812 -0.05820 0.68263 D45 -2.21383 0.00484 0.00000 -0.05959 -0.05968 -2.27351 D46 2.14742 0.00337 0.00000 -0.10191 -0.10203 2.04539 D47 -0.87227 0.00243 0.00000 -0.08673 -0.08685 -0.95912 D48 0.84409 0.00530 0.00000 -0.05679 -0.05693 0.78716 D49 -1.07784 0.00382 0.00000 -0.09911 -0.09928 -1.17712 D50 2.18565 0.00289 0.00000 -0.08393 -0.08410 2.10156 D51 0.29880 -0.00050 0.00000 -0.00368 -0.00367 0.29514 D52 1.31272 -0.00012 0.00000 -0.03620 -0.03611 1.27660 D53 -1.90439 0.00046 0.00000 -0.04862 -0.04845 -1.95284 D54 -0.93457 -0.00143 0.00000 0.03537 0.03526 -0.89931 D55 0.07935 -0.00105 0.00000 0.00284 0.00281 0.08216 D56 -3.13776 -0.00047 0.00000 -0.00958 -0.00953 3.13590 D57 2.33391 -0.00216 0.00000 0.05117 0.05101 2.38493 D58 -2.93536 -0.00178 0.00000 0.01864 0.01856 -2.91679 D59 0.13072 -0.00120 0.00000 0.00622 0.00623 0.13695 D60 -0.50676 0.00189 0.00000 -0.00242 -0.00263 -0.50939 D61 -1.62426 0.00027 0.00000 0.01535 0.01548 -1.60878 D62 1.58619 -0.00023 0.00000 0.02666 0.02676 1.61295 Item Value Threshold Converged? Maximum Force 0.019129 0.000450 NO RMS Force 0.003938 0.000300 NO Maximum Displacement 0.153938 0.001800 NO RMS Displacement 0.032107 0.001200 NO Predicted change in Energy=-4.290595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521232 -0.928805 0.610142 2 1 0 -0.583129 -1.322015 0.214264 3 1 0 -2.317352 -1.685516 0.714032 4 6 0 -1.741976 0.341698 0.938077 5 1 0 -2.766984 0.685285 1.158006 6 1 0 -0.985080 1.137317 0.942812 7 6 0 -2.859975 -1.488353 -1.567937 8 1 0 -2.136863 -1.358679 -2.370915 9 1 0 -3.118537 -2.529614 -1.335926 10 6 0 -3.377618 -0.458790 -0.898792 11 1 0 -4.035673 -0.599920 -0.024326 12 6 0 -3.026954 0.924219 -1.209715 13 1 0 -3.854991 1.564595 -1.559817 14 6 0 -1.773581 1.376956 -1.235333 15 1 0 -0.907587 0.706985 -1.094676 16 1 0 -1.506224 2.413377 -1.473385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091499 0.000000 3 H 1.103273 1.841040 0.000000 4 C 1.330582 2.152852 2.119162 0.000000 5 H 2.111242 3.112736 2.453564 1.103206 0.000000 6 H 2.160322 2.596278 3.129804 1.098145 1.850898 7 C 2.617127 2.896193 2.353868 3.298350 3.487709 8 H 3.074166 3.016386 3.107459 3.741210 4.126515 9 H 2.983480 3.207753 2.357271 3.912856 4.083976 10 C 2.438025 3.129412 2.286968 2.586541 2.431502 11 H 2.614025 3.535308 2.162479 2.659682 2.158526 12 C 3.002128 3.611864 3.318893 2.569729 2.393904 13 H 4.046257 4.710091 4.254168 3.492819 3.056715 14 C 2.964118 3.286785 3.670756 2.407586 2.682039 15 H 2.441060 2.436275 3.314049 2.227493 2.921028 16 H 3.938463 4.201597 4.716317 3.187880 3.391170 6 7 8 9 10 6 H 0.000000 7 C 4.088182 0.000000 8 H 4.305507 1.088338 0.000000 9 H 4.815669 1.097683 1.845528 0.000000 10 C 3.415158 1.332557 2.125187 2.132257 0.000000 11 H 3.641355 2.134083 3.112503 2.507020 1.103469 12 C 2.974564 2.444730 2.711507 3.457351 1.460257 13 H 3.831723 3.211014 3.486456 4.165938 2.181496 14 C 2.328836 3.082349 2.984162 4.132834 2.460926 15 H 2.083878 2.975786 2.721558 3.927095 2.738331 16 H 2.781713 4.130990 3.928317 5.201116 3.475862 11 12 13 14 15 11 H 0.000000 12 C 2.178453 0.000000 13 H 2.659982 1.103765 0.000000 14 C 3.239080 1.332880 2.114890 0.000000 15 H 3.555077 2.133575 3.104680 1.103899 0.000000 16 H 4.192594 2.144699 2.498921 1.096502 1.847583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006443 1.656469 0.201146 2 1 0 -0.084612 1.928946 1.255194 3 1 0 -0.939846 1.797654 -0.369850 4 6 0 1.086572 1.177845 -0.387654 5 1 0 1.027107 0.760976 -1.407333 6 1 0 2.073483 1.084322 0.084768 7 6 0 -1.772837 -0.264179 0.401943 8 1 0 -1.636627 -0.652930 1.409316 9 1 0 -2.680523 0.334365 0.251083 10 6 0 -0.890363 -0.479737 -0.572984 11 1 0 -0.985041 -0.004428 -1.564327 12 6 0 0.317290 -1.273932 -0.365180 13 1 0 0.396468 -2.197090 -0.965019 14 6 0 1.209834 -1.018330 0.591169 15 1 0 1.050254 -0.225110 1.342121 16 1 0 2.115021 -1.615518 0.753396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0466945 3.8494211 2.4640405 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 142.1314366655 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998109 -0.005149 -0.000171 0.061259 Ang= -7.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114025140236 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.006694556 -0.006136024 0.018796478 2 1 0.004935562 0.000383581 0.002389833 3 1 0.005956026 -0.003282804 0.006521052 4 6 0.002850066 -0.003466587 0.021773170 5 1 0.004042679 0.001852046 0.012038062 6 1 0.002110510 -0.001995116 0.004796662 7 6 -0.007476661 -0.007042062 -0.004691483 8 1 0.002946245 0.000527848 -0.006220925 9 1 -0.000538566 -0.000273268 -0.000259128 10 6 -0.008904149 0.007503770 -0.014336032 11 1 -0.007130309 0.000556306 -0.004893995 12 6 -0.007844020 0.001205053 -0.019023617 13 1 -0.002848825 0.000838387 0.008088761 14 6 0.006098101 0.003919953 -0.020044058 15 1 0.001369813 0.004212148 -0.005694757 16 1 -0.002261027 0.001196769 0.000759978 ------------------------------------------------------------------- Cartesian Forces: Max 0.021773170 RMS 0.007704883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019078679 RMS 0.003948898 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 --- 0.00198 0.00632 0.00767 0.01056 0.01261 Eigenvalues --- 0.01373 0.01529 0.01589 0.01725 0.01902 Eigenvalues --- 0.02050 0.02108 0.02317 0.02427 0.02560 Eigenvalues --- 0.02977 0.04151 0.04263 0.04908 0.05139 Eigenvalues --- 0.06001 0.07098 0.08025 0.08343 0.08747 Eigenvalues --- 0.09551 0.10416 0.11252 0.27009 0.28725 Eigenvalues --- 0.29608 0.31160 0.32573 0.34040 0.35130 Eigenvalues --- 0.35467 0.36622 0.37034 0.41246 0.62374 Eigenvalues --- 0.70966 0.77756 Eigenvectors required to have negative eigenvalues: R4 D46 D49 D47 D50 1 0.67476 -0.24521 -0.22524 -0.21357 -0.19361 D43 D13 D45 D44 D12 1 -0.17527 0.14718 -0.14511 -0.14363 0.13094 RFO step: Lambda0=2.033562944D-03 Lambda=-1.94677094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.061 Iteration 1 RMS(Cart)= 0.02749771 RMS(Int)= 0.00627217 Iteration 2 RMS(Cart)= 0.00535286 RMS(Int)= 0.00018324 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00018293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00165 0.00000 -0.00158 -0.00153 2.06110 R2 2.08488 0.00147 0.00000 0.00030 0.00048 2.08536 R3 2.51444 0.00342 0.00000 -0.00067 -0.00069 2.51375 R4 5.70014 0.01203 0.00000 0.27426 0.27392 5.97406 R5 4.32174 0.01908 0.00000 -0.00809 -0.00791 4.31384 R6 2.08476 0.00243 0.00000 -0.00052 -0.00065 2.08410 R7 2.07519 -0.00019 0.00000 -0.00045 -0.00046 2.07474 R8 4.54968 0.01578 0.00000 0.03358 0.03356 4.58324 R9 4.52382 0.01713 0.00000 0.04802 0.04796 4.57179 R10 3.93796 0.00933 0.00000 -0.02921 -0.02905 3.90891 R11 2.05666 0.00359 0.00000 -0.00178 -0.00167 2.05499 R12 2.07432 0.00033 0.00000 0.00013 0.00013 2.07445 R13 2.51817 0.00560 0.00000 -0.00118 -0.00106 2.51711 R14 2.08525 0.00030 0.00000 0.00048 0.00048 2.08573 R15 2.75949 0.00298 0.00000 0.00154 0.00148 2.76097 R16 2.08581 0.00006 0.00000 0.00072 0.00072 2.08653 R17 2.51878 0.00808 0.00000 -0.00163 -0.00158 2.51720 R18 2.08607 0.00023 0.00000 -0.00009 0.00008 2.08614 R19 2.07209 0.00041 0.00000 0.00046 0.00046 2.07255 A1 1.99024 -0.00050 0.00000 -0.00167 -0.00125 1.98899 A2 2.18457 0.00091 0.00000 -0.00171 -0.00188 2.18269 A3 2.10829 -0.00047 0.00000 0.00349 0.00320 2.11150 A4 1.44296 0.00294 0.00000 -0.04004 -0.04038 1.40258 A5 1.47086 0.00473 0.00000 0.01083 0.01070 1.48156 A6 2.09515 -0.00026 0.00000 0.00385 0.00374 2.09889 A7 2.18770 0.00016 0.00000 0.00041 0.00047 2.18817 A8 1.76224 0.00033 0.00000 -0.00290 -0.00289 1.75934 A9 1.99752 -0.00005 0.00000 -0.00431 -0.00426 1.99326 A10 1.60465 -0.00214 0.00000 -0.00220 -0.00211 1.60254 A11 1.26757 -0.00018 0.00000 0.00355 0.00348 1.27105 A12 1.50556 0.00273 0.00000 0.00082 0.00076 1.50632 A13 1.44224 0.00262 0.00000 0.00058 0.00064 1.44289 A14 2.01028 0.00055 0.00000 -0.00093 -0.00117 2.00912 A15 2.13712 -0.00106 0.00000 0.00158 0.00201 2.13913 A16 2.13562 0.00046 0.00000 -0.00047 -0.00071 2.13491 A17 1.27799 0.00445 0.00000 -0.04691 -0.04710 1.23089 A18 1.32802 0.00063 0.00000 0.01370 0.01383 1.34185 A19 1.21216 0.00341 0.00000 -0.01925 -0.01913 1.19303 A20 2.14939 -0.00471 0.00000 0.01420 0.01375 2.16315 A21 2.13032 -0.00034 0.00000 0.00105 0.00097 2.13129 A22 2.13122 0.00152 0.00000 -0.00080 -0.00080 2.13042 A23 2.01870 -0.00114 0.00000 0.00043 0.00048 2.01918 A24 1.28800 0.00315 0.00000 -0.02103 -0.02088 1.26712 A25 2.04103 -0.00018 0.00000 0.04200 0.04183 2.08286 A26 1.52157 -0.00315 0.00000 -0.00654 -0.00649 1.51508 A27 2.02291 -0.00266 0.00000 -0.00421 -0.00385 2.01906 A28 2.15509 0.00155 0.00000 0.00440 0.00403 2.15912 A29 2.09703 0.00123 0.00000 -0.00166 -0.00170 2.09533 A30 1.41915 0.00217 0.00000 0.00710 0.00702 1.42617 A31 1.17418 -0.00045 0.00000 -0.02615 -0.02600 1.14818 A32 2.21332 -0.00188 0.00000 0.02846 0.02836 2.24169 A33 2.12833 0.00138 0.00000 0.00393 0.00379 2.13212 A34 2.15857 -0.00080 0.00000 -0.00161 -0.00205 2.15652 A35 1.99330 -0.00054 0.00000 -0.00294 -0.00239 1.99090 A36 1.54087 0.00288 0.00000 0.03373 0.03382 1.57469 D1 1.29416 -0.00318 0.00000 -0.02205 -0.02189 1.27227 D2 -1.83381 0.00162 0.00000 -0.03185 -0.03164 -1.86545 D3 -1.99803 0.00461 0.00000 -0.02820 -0.02811 -2.02614 D4 1.13060 0.00006 0.00000 -0.01892 -0.01885 1.11176 D5 2.94990 -0.00309 0.00000 0.02320 0.02331 2.97322 D6 -0.10654 -0.00068 0.00000 0.02412 0.02425 -0.08229 D7 1.22660 -0.00067 0.00000 0.02650 0.02655 1.25315 D8 -0.17721 0.00201 0.00000 0.01282 0.01296 -0.16425 D9 3.04953 0.00443 0.00000 0.01374 0.01390 3.06343 D10 -1.90052 0.00443 0.00000 0.01612 0.01620 -1.88432 D11 -0.50189 -0.00085 0.00000 0.01199 0.01148 -0.49041 D12 1.75651 0.00062 0.00000 0.05216 0.05265 1.80916 D13 -2.21246 -0.00260 0.00000 0.05650 0.05661 -2.15585 D14 -0.32902 -0.00118 0.00000 0.04354 0.04355 -0.28547 D15 -1.45732 0.00127 0.00000 0.00267 0.00266 -1.45466 D16 1.60800 -0.00089 0.00000 0.00202 0.00200 1.60999 D17 0.35534 0.00031 0.00000 -0.00136 -0.00135 0.35399 D18 1.09552 0.00205 0.00000 0.00285 0.00301 1.09853 D19 -1.96512 0.00436 0.00000 0.00338 0.00357 -1.96155 D20 -0.49780 0.00181 0.00000 0.00413 0.00435 -0.49344 D21 1.43139 -0.00177 0.00000 -0.00236 -0.00246 1.42894 D22 -0.83948 -0.00223 0.00000 -0.01679 -0.01697 -0.85645 D23 -2.65452 -0.00171 0.00000 0.01138 0.01159 -2.64292 D24 -0.68254 -0.00102 0.00000 -0.00533 -0.00534 -0.68789 D25 -2.95342 -0.00148 0.00000 -0.01976 -0.01986 -2.97328 D26 1.51473 -0.00096 0.00000 0.00840 0.00871 1.52344 D27 -2.69045 -0.00169 0.00000 -0.00113 -0.00117 -2.69163 D28 1.32185 -0.00215 0.00000 -0.01556 -0.01569 1.30617 D29 -0.49318 -0.00163 0.00000 0.01260 0.01287 -0.48031 D30 1.52111 0.00099 0.00000 0.00922 0.00923 1.53034 D31 -2.82019 -0.00063 0.00000 -0.00940 -0.00976 -2.82995 D32 -0.68005 -0.00107 0.00000 -0.00384 -0.00386 -0.68391 D33 1.46429 -0.00112 0.00000 -0.00080 -0.00088 1.46341 D34 -1.65691 0.00095 0.00000 -0.01749 -0.01756 -1.67447 D35 1.46565 -0.00204 0.00000 -0.00664 -0.00662 1.45903 D36 -2.08822 0.00740 0.00000 -0.04160 -0.04145 -2.12967 D37 -3.03811 0.00177 0.00000 -0.02685 -0.02708 -3.06519 D38 0.01741 0.00232 0.00000 -0.01689 -0.01711 0.00030 D39 1.03299 0.00419 0.00000 -0.02997 -0.02974 1.00325 D40 0.08309 -0.00143 0.00000 -0.01522 -0.01537 0.06772 D41 3.13862 -0.00089 0.00000 -0.00526 -0.00540 3.13322 D42 -0.63176 0.00373 0.00000 -0.02628 -0.02625 -0.65801 D43 -2.59604 0.00236 0.00000 -0.06516 -0.06517 -2.66121 D44 0.68263 0.00132 0.00000 -0.05277 -0.05282 0.62981 D45 -2.27351 0.00498 0.00000 -0.05411 -0.05422 -2.32773 D46 2.04539 0.00361 0.00000 -0.09299 -0.09314 1.95225 D47 -0.95912 0.00258 0.00000 -0.08060 -0.08079 -1.03991 D48 0.78716 0.00552 0.00000 -0.04471 -0.04482 0.74235 D49 -1.17712 0.00415 0.00000 -0.08359 -0.08374 -1.26086 D50 2.10156 0.00312 0.00000 -0.07120 -0.07139 2.03017 D51 0.29514 -0.00035 0.00000 -0.00119 -0.00119 0.29395 D52 1.27660 0.00008 0.00000 -0.03209 -0.03203 1.24457 D53 -1.95284 0.00068 0.00000 -0.04138 -0.04123 -1.99407 D54 -0.89931 -0.00146 0.00000 0.03103 0.03097 -0.86834 D55 0.08216 -0.00103 0.00000 0.00013 0.00012 0.08228 D56 3.13590 -0.00043 0.00000 -0.00916 -0.00908 3.12682 D57 2.38493 -0.00224 0.00000 0.04409 0.04396 2.42889 D58 -2.91679 -0.00182 0.00000 0.01319 0.01312 -2.90368 D59 0.13695 -0.00122 0.00000 0.00390 0.00391 0.14086 D60 -0.50939 0.00176 0.00000 -0.00187 -0.00208 -0.51147 D61 -1.60878 0.00018 0.00000 0.01505 0.01518 -1.59361 D62 1.61295 -0.00034 0.00000 0.02350 0.02359 1.63654 Item Value Threshold Converged? Maximum Force 0.019079 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.155573 0.001800 NO RMS Displacement 0.030601 0.001200 NO Predicted change in Energy=-8.825403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505194 -0.928646 0.620643 2 1 0 -0.551717 -1.309291 0.252417 3 1 0 -2.294849 -1.695770 0.696361 4 6 0 -1.744750 0.336046 0.956267 5 1 0 -2.774546 0.669384 1.167706 6 1 0 -0.998180 1.140812 0.975684 7 6 0 -2.890788 -1.492569 -1.585905 8 1 0 -2.219189 -1.372084 -2.432663 9 1 0 -3.143639 -2.531131 -1.335887 10 6 0 -3.365803 -0.457764 -0.894709 11 1 0 -3.989719 -0.590553 0.006012 12 6 0 -3.017378 0.921884 -1.226082 13 1 0 -3.840496 1.540941 -1.624051 14 6 0 -1.769983 1.389162 -1.228363 15 1 0 -0.897638 0.736451 -1.050419 16 1 0 -1.509886 2.421868 -1.490501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090687 0.000000 3 H 1.103526 1.839827 0.000000 4 C 1.330217 2.150783 2.120952 0.000000 5 H 2.112874 3.113500 2.458909 1.102860 0.000000 6 H 2.160040 2.593347 3.131385 1.097904 1.847862 7 C 2.665846 2.980649 2.367524 3.334647 3.502845 8 H 3.166876 3.161338 3.146630 3.824611 4.175963 9 H 3.013382 3.276227 2.355483 3.928303 4.080135 10 C 2.445381 3.155959 2.282784 2.585355 2.423552 11 H 2.581655 3.520960 2.137912 2.607960 2.100861 12 C 3.020192 3.639174 3.327153 2.593344 2.419285 13 H 4.073224 4.739307 4.271959 3.535812 3.112839 14 C 2.976772 3.310367 3.673806 2.425345 2.695992 15 H 2.436005 2.449919 3.304412 2.214658 2.906434 16 H 3.960164 4.228168 4.727947 3.223738 3.425876 6 7 8 9 10 6 H 0.000000 7 C 4.132601 0.000000 8 H 4.407078 1.087455 0.000000 9 H 4.840405 1.097750 1.844157 0.000000 10 C 3.414594 1.331995 2.125089 2.131394 0.000000 11 H 3.589874 2.134358 3.113310 2.506468 1.103723 12 C 2.995474 2.444398 2.712054 3.457067 1.461040 13 H 3.872659 3.178928 3.430482 4.141306 2.179930 14 C 2.348442 3.112621 3.045751 4.155380 2.463554 15 H 2.068503 3.037749 2.846580 3.975312 2.746313 16 H 2.825777 4.151964 3.973016 5.217782 3.477309 11 12 13 14 15 11 H 0.000000 12 C 2.179672 0.000000 13 H 2.687498 1.104144 0.000000 14 C 3.220276 1.332046 2.113441 0.000000 15 H 3.526748 2.135074 3.104299 1.103939 0.000000 16 H 4.178972 2.142989 2.495118 1.096745 1.846388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320707 1.637153 0.222736 2 1 0 0.325152 1.925850 1.274512 3 1 0 -0.586551 1.947636 -0.323388 4 6 0 1.293385 0.967923 -0.390051 5 1 0 1.142327 0.578332 -1.410688 6 1 0 2.253033 0.685243 0.062233 7 6 0 -1.818246 0.054519 0.386685 8 1 0 -1.811497 -0.402017 1.373644 9 1 0 -2.582109 0.828493 0.236580 10 6 0 -0.957429 -0.291375 -0.569119 11 1 0 -0.924350 0.225190 -1.543937 12 6 0 0.063711 -1.315151 -0.359854 13 1 0 -0.070017 -2.248801 -0.933917 14 6 0 1.007073 -1.237616 0.577378 15 1 0 1.034475 -0.418749 1.317234 16 1 0 1.764332 -2.013898 0.741075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0454375 3.7894463 2.4249192 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 141.8410760677 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995498 -0.004204 0.000125 0.094692 Ang= -10.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113116075712 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.006032438 -0.006120557 0.018752701 2 1 0.005238163 0.000311489 0.001653731 3 1 0.006124286 -0.003088589 0.006312811 4 6 0.002222431 -0.003246695 0.020569438 5 1 0.003749745 0.001957444 0.011504630 6 1 0.002373999 -0.002014118 0.004856542 7 6 -0.008070799 -0.007069947 -0.003903770 8 1 0.003523783 0.000580851 -0.006332795 9 1 -0.000610153 -0.000291762 -0.000239995 10 6 -0.008181120 0.007649161 -0.014116887 11 1 -0.007425894 0.000437835 -0.004800377 12 6 -0.007345813 0.000345972 -0.018730755 13 1 -0.003179288 0.001221485 0.008316822 14 6 0.006674706 0.003662230 -0.019191040 15 1 0.001188038 0.004411471 -0.005559639 16 1 -0.002314524 0.001253730 0.000908582 ------------------------------------------------------------------- Cartesian Forces: Max 0.020569438 RMS 0.007532044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018540946 RMS 0.003856030 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00171 0.00631 0.00765 0.01054 0.01259 Eigenvalues --- 0.01370 0.01525 0.01587 0.01723 0.01901 Eigenvalues --- 0.02042 0.02098 0.02315 0.02424 0.02550 Eigenvalues --- 0.02960 0.04066 0.04251 0.04889 0.05119 Eigenvalues --- 0.05963 0.06966 0.07971 0.08251 0.08703 Eigenvalues --- 0.09452 0.10315 0.11215 0.26957 0.28637 Eigenvalues --- 0.29530 0.31128 0.32546 0.33965 0.34957 Eigenvalues --- 0.35461 0.36616 0.36994 0.41088 0.62282 Eigenvalues --- 0.70768 0.77577 Eigenvectors required to have negative eigenvalues: R4 D46 D47 D49 D50 1 0.69435 -0.23445 -0.22555 -0.20210 -0.19320 D43 D44 D45 D13 D12 1 -0.16248 -0.15359 -0.14533 0.14017 0.13762 RFO step: Lambda0=1.718147803D-03 Lambda=-1.87240868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.02901757 RMS(Int)= 0.00653872 Iteration 2 RMS(Cart)= 0.00553095 RMS(Int)= 0.00020581 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00020550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06110 0.00193 0.00000 0.00116 0.00122 2.06232 R2 2.08536 0.00139 0.00000 -0.00213 -0.00190 2.08346 R3 2.51375 0.00343 0.00000 -0.00043 -0.00044 2.51330 R4 5.97406 0.01153 0.00000 -0.27521 -0.27556 5.69851 R5 4.31384 0.01854 0.00000 0.02520 0.02541 4.33924 R6 2.08410 0.00247 0.00000 -0.00075 -0.00094 2.08317 R7 2.07474 -0.00003 0.00000 0.00003 0.00004 2.07478 R8 4.58324 0.01506 0.00000 -0.01026 -0.01026 4.57298 R9 4.57179 0.01643 0.00000 -0.03110 -0.03118 4.54061 R10 3.90891 0.00902 0.00000 0.03862 0.03877 3.94767 R11 2.05499 0.00374 0.00000 0.00129 0.00137 2.05636 R12 2.07445 0.00036 0.00000 -0.00015 -0.00015 2.07429 R13 2.51711 0.00539 0.00000 0.00082 0.00091 2.51801 R14 2.08573 0.00023 0.00000 -0.00037 -0.00037 2.08536 R15 2.76097 0.00268 0.00000 0.00060 0.00051 2.76148 R16 2.08653 0.00006 0.00000 -0.00079 -0.00079 2.08574 R17 2.51720 0.00817 0.00000 0.00021 0.00025 2.51745 R18 2.08614 0.00014 0.00000 0.00039 0.00055 2.08669 R19 2.07255 0.00041 0.00000 -0.00067 -0.00067 2.07187 A1 1.98899 -0.00057 0.00000 -0.00085 -0.00031 1.98868 A2 2.18269 0.00098 0.00000 0.00037 0.00018 2.18287 A3 2.11150 -0.00043 0.00000 0.00044 0.00004 2.11154 A4 1.40258 0.00301 0.00000 0.04530 0.04500 1.44758 A5 1.48156 0.00467 0.00000 -0.01240 -0.01255 1.46901 A6 2.09889 -0.00022 0.00000 -0.00190 -0.00206 2.09684 A7 2.18817 0.00010 0.00000 -0.00059 -0.00050 2.18767 A8 1.75934 0.00033 0.00000 0.00206 0.00210 1.76144 A9 1.99326 -0.00003 0.00000 0.00218 0.00224 1.99550 A10 1.60254 -0.00208 0.00000 0.00250 0.00258 1.60511 A11 1.27105 -0.00016 0.00000 -0.00790 -0.00796 1.26309 A12 1.50632 0.00264 0.00000 -0.00182 -0.00189 1.50443 A13 1.44289 0.00248 0.00000 0.00577 0.00583 1.44872 A14 2.00912 0.00062 0.00000 0.00129 0.00103 2.01014 A15 2.13913 -0.00113 0.00000 -0.00261 -0.00212 2.13701 A16 2.13491 0.00048 0.00000 0.00125 0.00098 2.13589 A17 1.23089 0.00452 0.00000 0.04756 0.04730 1.27819 A18 1.34185 0.00057 0.00000 -0.01329 -0.01318 1.32868 A19 1.19303 0.00336 0.00000 0.01910 0.01927 1.21230 A20 2.16315 -0.00467 0.00000 -0.01596 -0.01645 2.14669 A21 2.13129 -0.00052 0.00000 0.00071 0.00061 2.13189 A22 2.13042 0.00167 0.00000 0.00111 0.00108 2.13150 A23 2.01918 -0.00112 0.00000 -0.00261 -0.00255 2.01663 A24 1.26712 0.00320 0.00000 0.02396 0.02409 1.29120 A25 2.08286 -0.00032 0.00000 -0.04065 -0.04086 2.04200 A26 1.51508 -0.00310 0.00000 0.00973 0.00981 1.52489 A27 2.01906 -0.00265 0.00000 0.00031 0.00076 2.01982 A28 2.15912 0.00159 0.00000 -0.00173 -0.00226 2.15685 A29 2.09533 0.00120 0.00000 0.00188 0.00196 2.09729 A30 1.42617 0.00208 0.00000 -0.00996 -0.01007 1.41610 A31 1.14818 -0.00039 0.00000 0.02585 0.02600 1.17418 A32 2.24169 -0.00186 0.00000 -0.02686 -0.02694 2.21475 A33 2.13212 0.00135 0.00000 -0.00508 -0.00520 2.12692 A34 2.15652 -0.00075 0.00000 0.00325 0.00281 2.15933 A35 1.99090 -0.00054 0.00000 0.00265 0.00318 1.99408 A36 1.57469 0.00278 0.00000 -0.03244 -0.03236 1.54234 D1 1.27227 -0.00310 0.00000 0.02405 0.02420 1.29647 D2 -1.86545 0.00162 0.00000 0.03480 0.03498 -1.83048 D3 -2.02614 0.00451 0.00000 0.03279 0.03291 -1.99323 D4 1.11176 0.00001 0.00000 0.02252 0.02263 1.13438 D5 2.97322 -0.00311 0.00000 -0.02433 -0.02420 2.94902 D6 -0.08229 -0.00080 0.00000 -0.01976 -0.01964 -0.10193 D7 1.25315 -0.00077 0.00000 -0.02805 -0.02798 1.22517 D8 -0.16425 0.00192 0.00000 -0.01287 -0.01271 -0.17696 D9 3.06343 0.00423 0.00000 -0.00829 -0.00815 3.05528 D10 -1.88432 0.00426 0.00000 -0.01658 -0.01649 -1.90081 D11 -0.49041 -0.00074 0.00000 -0.01114 -0.01177 -0.50218 D12 1.80916 0.00062 0.00000 -0.05508 -0.05452 1.75464 D13 -2.15585 -0.00277 0.00000 -0.05721 -0.05707 -2.21292 D14 -0.28547 -0.00122 0.00000 -0.04598 -0.04592 -0.33139 D15 -1.45466 0.00131 0.00000 -0.00302 -0.00306 -1.45772 D16 1.60999 -0.00074 0.00000 -0.00721 -0.00724 1.60275 D17 0.35399 0.00039 0.00000 0.00058 0.00060 0.35460 D18 1.09853 0.00205 0.00000 -0.00563 -0.00544 1.09309 D19 -1.96155 0.00425 0.00000 -0.00113 -0.00094 -1.96249 D20 -0.49344 0.00178 0.00000 -0.00284 -0.00264 -0.49608 D21 1.42894 -0.00174 0.00000 0.00224 0.00205 1.43099 D22 -0.85645 -0.00214 0.00000 0.01643 0.01621 -0.84024 D23 -2.64292 -0.00168 0.00000 -0.01319 -0.01299 -2.65592 D24 -0.68789 -0.00105 0.00000 0.00327 0.00321 -0.68467 D25 -2.97328 -0.00145 0.00000 0.01746 0.01738 -2.95590 D26 1.52344 -0.00100 0.00000 -0.01216 -0.01183 1.51160 D27 -2.69163 -0.00172 0.00000 0.00094 0.00084 -2.69079 D28 1.30617 -0.00212 0.00000 0.01513 0.01500 1.32117 D29 -0.48031 -0.00166 0.00000 -0.01448 -0.01421 -0.49451 D30 1.53034 0.00101 0.00000 -0.01229 -0.01229 1.51804 D31 -2.82995 -0.00046 0.00000 0.00483 0.00449 -2.82546 D32 -0.68391 -0.00110 0.00000 0.00112 0.00106 -0.68285 D33 1.46341 -0.00120 0.00000 0.00274 0.00275 1.46616 D34 -1.67447 0.00099 0.00000 0.01826 0.01820 -1.65627 D35 1.45903 -0.00202 0.00000 0.00854 0.00854 1.46757 D36 -2.12967 0.00743 0.00000 0.04158 0.04179 -2.08788 D37 -3.06519 0.00180 0.00000 0.02802 0.02779 -3.03741 D38 0.00030 0.00243 0.00000 0.01490 0.01466 0.01496 D39 1.00325 0.00421 0.00000 0.03116 0.03144 1.03469 D40 0.06772 -0.00142 0.00000 0.01760 0.01744 0.08516 D41 3.13322 -0.00079 0.00000 0.00448 0.00431 3.13753 D42 -0.65801 0.00375 0.00000 0.03118 0.03113 -0.62687 D43 -2.66121 0.00254 0.00000 0.06738 0.06733 -2.59388 D44 0.62981 0.00137 0.00000 0.06366 0.06358 0.69340 D45 -2.32773 0.00497 0.00000 0.05998 0.05983 -2.26790 D46 1.95225 0.00377 0.00000 0.09618 0.09602 2.04827 D47 -1.03991 0.00259 0.00000 0.09245 0.09228 -0.94763 D48 0.74235 0.00557 0.00000 0.04778 0.04763 0.78997 D49 -1.26086 0.00437 0.00000 0.08398 0.08382 -1.17703 D50 2.03017 0.00319 0.00000 0.08025 0.08008 2.11024 D51 0.29395 -0.00027 0.00000 0.00056 0.00057 0.29452 D52 1.24457 0.00019 0.00000 0.02959 0.02966 1.27423 D53 -1.99407 0.00080 0.00000 0.04065 0.04081 -1.95326 D54 -0.86834 -0.00139 0.00000 -0.03735 -0.03743 -0.90577 D55 0.08228 -0.00093 0.00000 -0.00831 -0.00834 0.07394 D56 3.12682 -0.00031 0.00000 0.00275 0.00281 3.12964 D57 2.42889 -0.00230 0.00000 -0.04108 -0.04122 2.38767 D58 -2.90368 -0.00185 0.00000 -0.01205 -0.01212 -2.91580 D59 0.14086 -0.00123 0.00000 -0.00099 -0.00097 0.13989 D60 -0.51147 0.00165 0.00000 0.00468 0.00447 -0.50700 D61 -1.59361 0.00014 0.00000 -0.00974 -0.00958 -1.60318 D62 1.63654 -0.00040 0.00000 -0.01991 -0.01978 1.61676 Item Value Threshold Converged? Maximum Force 0.018541 0.000450 NO RMS Force 0.003856 0.000300 NO Maximum Displacement 0.162309 0.001800 NO RMS Displacement 0.031766 0.001200 NO Predicted change in Energy=-3.675778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522476 -0.930836 0.616141 2 1 0 -0.585721 -1.323604 0.217110 3 1 0 -2.316763 -1.688276 0.720758 4 6 0 -1.740275 0.339451 0.944453 5 1 0 -2.762720 0.686064 1.167334 6 1 0 -0.983362 1.134762 0.942340 7 6 0 -2.858204 -1.486971 -1.569942 8 1 0 -2.133299 -1.355614 -2.370811 9 1 0 -3.116541 -2.528791 -1.340265 10 6 0 -3.379157 -0.458664 -0.901598 11 1 0 -4.038947 -0.599599 -0.028338 12 6 0 -3.027522 0.926060 -1.208725 13 1 0 -3.856979 1.564732 -1.558463 14 6 0 -1.774906 1.378411 -1.240808 15 1 0 -0.909088 0.707454 -1.101160 16 1 0 -1.507795 2.414161 -1.481514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091330 0.000000 3 H 1.102520 1.839335 0.000000 4 C 1.329983 2.151226 2.119918 0.000000 5 H 2.111015 3.111433 2.456786 1.102365 0.000000 6 H 2.159571 2.593769 3.129952 1.097926 1.848801 7 C 2.621529 2.895587 2.362411 3.302691 3.496266 8 H 3.078218 3.015520 3.114823 3.744155 4.133170 9 H 2.986976 3.206702 2.365148 3.916740 4.092497 10 C 2.444124 3.130960 2.296228 2.594383 2.443537 11 H 2.618720 3.536834 2.170779 2.666839 2.170556 12 C 3.007219 3.613362 3.326084 2.576294 2.402785 13 H 4.050515 4.711292 4.260185 3.499477 3.065849 14 C 2.973988 3.292502 3.680477 2.419918 2.693375 15 H 2.451400 2.442866 3.322717 2.238488 2.929585 16 H 3.948339 4.207901 4.725930 3.200592 3.402580 6 7 8 9 10 6 H 0.000000 7 C 4.086573 0.000000 8 H 4.301314 1.088180 0.000000 9 H 4.814806 1.097669 1.845300 0.000000 10 C 3.417447 1.332476 2.124917 2.132328 0.000000 11 H 3.645109 2.134976 3.112914 2.508738 1.103525 12 C 2.974765 2.445785 2.712216 3.458500 1.461312 13 H 3.833609 3.211009 3.487034 4.165668 2.180348 14 C 2.334961 3.080954 2.979974 4.132324 2.462423 15 H 2.089019 2.972257 2.714214 3.924703 2.738776 16 H 2.790513 4.129196 3.923431 5.200076 3.477272 11 12 13 14 15 11 H 0.000000 12 C 2.178056 0.000000 13 H 2.656826 1.103729 0.000000 14 C 3.241679 1.332178 2.114391 0.000000 15 H 3.557435 2.132398 3.103886 1.104230 0.000000 16 H 4.195378 2.144395 2.499223 1.096388 1.848234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011599 1.660858 0.201837 2 1 0 -0.065688 1.928286 1.257067 3 1 0 -0.919296 1.815568 -0.368294 4 6 0 1.100879 1.173180 -0.385100 5 1 0 1.042253 0.761361 -1.405970 6 1 0 2.083661 1.062387 0.091667 7 6 0 -1.774909 -0.247168 0.402440 8 1 0 -1.640969 -0.638578 1.408915 9 1 0 -2.676935 0.360438 0.253980 10 6 0 -0.896804 -0.471282 -0.574390 11 1 0 -0.986349 0.005923 -1.565361 12 6 0 0.304923 -1.277023 -0.369288 13 1 0 0.372411 -2.198853 -0.972522 14 6 0 1.196579 -1.038893 0.591412 15 1 0 1.043974 -0.246233 1.344888 16 1 0 2.093335 -1.648325 0.754167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0351943 3.8375243 2.4566140 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 142.0401207572 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996004 0.003101 0.000238 -0.089251 Ang= 10.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112745378726 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.006781446 -0.006207383 0.017994142 2 1 0.005176013 0.000264301 0.002295792 3 1 0.005285166 -0.003265198 0.006335583 4 6 0.002623371 -0.002679545 0.020246761 5 1 0.003428411 0.001781105 0.011802119 6 1 0.002329804 -0.001943457 0.004718415 7 6 -0.007549148 -0.006916160 -0.004387378 8 1 0.003076604 0.000555625 -0.006282290 9 1 -0.000554436 -0.000260899 -0.000220316 10 6 -0.007767888 0.008436398 -0.013130789 11 1 -0.006954691 0.000426338 -0.004954120 12 6 -0.008805576 -0.000124990 -0.019325359 13 1 -0.002882991 0.001053500 0.008229577 14 6 0.006893821 0.003360796 -0.018842272 15 1 0.001142302 0.004280346 -0.005293889 16 1 -0.002222206 0.001239224 0.000814023 ------------------------------------------------------------------- Cartesian Forces: Max 0.020246761 RMS 0.007467182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018389707 RMS 0.003807009 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00656 0.00783 0.00967 0.01201 Eigenvalues --- 0.01372 0.01533 0.01635 0.01745 0.01846 Eigenvalues --- 0.02075 0.02189 0.02343 0.02438 0.02698 Eigenvalues --- 0.03024 0.04156 0.04266 0.04504 0.05078 Eigenvalues --- 0.06073 0.07250 0.07939 0.08126 0.08752 Eigenvalues --- 0.09561 0.10437 0.11251 0.27041 0.28749 Eigenvalues --- 0.29603 0.31147 0.32579 0.34074 0.35138 Eigenvalues --- 0.35469 0.36623 0.37034 0.41338 0.62359 Eigenvalues --- 0.70977 0.77752 Eigenvectors required to have negative eigenvalues: R4 D46 D47 D49 D50 1 0.68784 -0.24753 -0.22717 -0.21327 -0.19291 D43 D45 D44 D13 D12 1 -0.16599 -0.14638 -0.14562 0.13630 0.13378 RFO step: Lambda0=1.591907093D-03 Lambda=-1.97713955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.02884662 RMS(Int)= 0.00643830 Iteration 2 RMS(Cart)= 0.00543387 RMS(Int)= 0.00020090 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00020059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06232 0.00198 0.00000 0.00175 0.00179 2.06410 R2 2.08346 0.00169 0.00000 -0.00067 -0.00046 2.08301 R3 2.51330 0.00364 0.00000 0.00075 0.00073 2.51404 R4 5.69851 0.01166 0.00000 -0.27424 -0.27458 5.42393 R5 4.33924 0.01839 0.00000 0.03746 0.03767 4.37691 R6 2.08317 0.00274 0.00000 -0.00019 -0.00036 2.08281 R7 2.07478 -0.00003 0.00000 0.00064 0.00068 2.07546 R8 4.57298 0.01488 0.00000 -0.00784 -0.00781 4.56517 R9 4.54061 0.01645 0.00000 -0.01855 -0.01864 4.52197 R10 3.94767 0.00886 0.00000 0.03906 0.03921 3.98688 R11 2.05636 0.00384 0.00000 0.00155 0.00162 2.05798 R12 2.07429 0.00033 0.00000 -0.00015 -0.00015 2.07414 R13 2.51801 0.00550 0.00000 0.00127 0.00134 2.51936 R14 2.08536 0.00018 0.00000 -0.00052 -0.00052 2.08484 R15 2.76148 0.00203 0.00000 -0.00160 -0.00168 2.75980 R16 2.08574 0.00017 0.00000 -0.00081 -0.00081 2.08493 R17 2.51745 0.00858 0.00000 0.00155 0.00157 2.51902 R18 2.08669 -0.00003 0.00000 0.00018 0.00035 2.08705 R19 2.07187 0.00045 0.00000 -0.00049 -0.00049 2.07138 A1 1.98868 -0.00033 0.00000 0.00228 0.00282 1.99151 A2 2.18287 0.00097 0.00000 -0.00008 -0.00031 2.18256 A3 2.11154 -0.00070 0.00000 -0.00232 -0.00267 2.10887 A4 1.44758 0.00271 0.00000 0.04336 0.04312 1.49070 A5 1.46901 0.00455 0.00000 -0.01664 -0.01679 1.45222 A6 2.09684 -0.00028 0.00000 -0.00189 -0.00205 2.09478 A7 2.18767 0.00008 0.00000 -0.00096 -0.00089 2.18678 A8 1.76144 0.00025 0.00000 0.00026 0.00027 1.76171 A9 1.99550 0.00004 0.00000 0.00267 0.00277 1.99826 A10 1.60511 -0.00194 0.00000 0.00979 0.00988 1.61500 A11 1.26309 -0.00012 0.00000 -0.01131 -0.01137 1.25172 A12 1.50443 0.00260 0.00000 -0.00675 -0.00684 1.49759 A13 1.44872 0.00242 0.00000 0.00608 0.00613 1.45485 A14 2.01014 0.00058 0.00000 0.00068 0.00042 2.01056 A15 2.13701 -0.00102 0.00000 -0.00107 -0.00057 2.13644 A16 2.13589 0.00039 0.00000 0.00027 0.00001 2.13590 A17 1.27819 0.00434 0.00000 0.04564 0.04543 1.32362 A18 1.32868 0.00043 0.00000 -0.01712 -0.01703 1.31165 A19 1.21230 0.00329 0.00000 0.02097 0.02113 1.23343 A20 2.14669 -0.00424 0.00000 -0.01459 -0.01508 2.13161 A21 2.13189 -0.00048 0.00000 0.00001 -0.00008 2.13182 A22 2.13150 0.00159 0.00000 0.00041 0.00037 2.13187 A23 2.01663 -0.00106 0.00000 -0.00142 -0.00137 2.01526 A24 1.29120 0.00301 0.00000 0.01917 0.01937 1.31058 A25 2.04200 -0.00031 0.00000 -0.04373 -0.04390 1.99811 A26 1.52489 -0.00314 0.00000 0.01181 0.01191 1.53679 A27 2.01982 -0.00248 0.00000 0.00315 0.00353 2.02335 A28 2.15685 0.00131 0.00000 -0.00616 -0.00667 2.15018 A29 2.09729 0.00131 0.00000 0.00408 0.00418 2.10147 A30 1.41610 0.00211 0.00000 -0.01017 -0.01030 1.40580 A31 1.17418 -0.00042 0.00000 0.02548 0.02562 1.19980 A32 2.21475 -0.00183 0.00000 -0.02657 -0.02667 2.18808 A33 2.12692 0.00141 0.00000 -0.00487 -0.00498 2.12193 A34 2.15933 -0.00085 0.00000 0.00132 0.00088 2.16021 A35 1.99408 -0.00052 0.00000 0.00435 0.00485 1.99893 A36 1.54234 0.00281 0.00000 -0.03460 -0.03450 1.50784 D1 1.29647 -0.00310 0.00000 0.02646 0.02656 1.32304 D2 -1.83048 0.00155 0.00000 0.03561 0.03575 -1.79473 D3 -1.99323 0.00432 0.00000 0.03090 0.03095 -1.96228 D4 1.13438 -0.00010 0.00000 0.02219 0.02221 1.15659 D5 2.94902 -0.00294 0.00000 -0.02065 -0.02051 2.92851 D6 -0.10193 -0.00072 0.00000 -0.01822 -0.01809 -0.12002 D7 1.22517 -0.00069 0.00000 -0.03192 -0.03186 1.19331 D8 -0.17696 0.00201 0.00000 -0.01093 -0.01079 -0.18775 D9 3.05528 0.00423 0.00000 -0.00850 -0.00836 3.04691 D10 -1.90081 0.00426 0.00000 -0.02221 -0.02214 -1.92295 D11 -0.50218 -0.00070 0.00000 -0.00760 -0.00827 -0.51045 D12 1.75464 0.00054 0.00000 -0.05404 -0.05346 1.70118 D13 -2.21292 -0.00262 0.00000 -0.05568 -0.05556 -2.26848 D14 -0.33139 -0.00126 0.00000 -0.04292 -0.04291 -0.37431 D15 -1.45772 0.00132 0.00000 -0.00827 -0.00830 -1.46602 D16 1.60275 -0.00066 0.00000 -0.01060 -0.01063 1.59212 D17 0.35460 0.00038 0.00000 -0.00237 -0.00236 0.35223 D18 1.09309 0.00197 0.00000 -0.01024 -0.01004 1.08304 D19 -1.96249 0.00409 0.00000 -0.00773 -0.00753 -1.97001 D20 -0.49608 0.00177 0.00000 -0.00290 -0.00266 -0.49875 D21 1.43099 -0.00162 0.00000 0.00864 0.00846 1.43945 D22 -0.84024 -0.00214 0.00000 0.02187 0.02167 -0.81857 D23 -2.65592 -0.00164 0.00000 -0.00721 -0.00702 -2.66294 D24 -0.68467 -0.00089 0.00000 0.00814 0.00807 -0.67661 D25 -2.95590 -0.00141 0.00000 0.02137 0.02128 -2.93462 D26 1.51160 -0.00091 0.00000 -0.00771 -0.00742 1.50419 D27 -2.69079 -0.00160 0.00000 0.00735 0.00727 -2.68352 D28 1.32117 -0.00212 0.00000 0.02058 0.02048 1.34165 D29 -0.49451 -0.00162 0.00000 -0.00850 -0.00821 -0.50272 D30 1.51804 0.00094 0.00000 -0.00849 -0.00855 1.50949 D31 -2.82546 -0.00050 0.00000 0.00825 0.00799 -2.81746 D32 -0.68285 -0.00088 0.00000 0.00782 0.00775 -0.67510 D33 1.46616 -0.00116 0.00000 0.00909 0.00911 1.47527 D34 -1.65627 0.00099 0.00000 0.02034 0.02027 -1.63600 D35 1.46757 -0.00188 0.00000 0.01256 0.01257 1.48014 D36 -2.08788 0.00704 0.00000 0.03708 0.03725 -2.05063 D37 -3.03741 0.00166 0.00000 0.02397 0.02372 -3.01369 D38 0.01496 0.00240 0.00000 0.00985 0.00960 0.02456 D39 1.03469 0.00397 0.00000 0.02873 0.02899 1.06368 D40 0.08516 -0.00141 0.00000 0.01563 0.01547 0.10063 D41 3.13753 -0.00067 0.00000 0.00151 0.00135 3.13888 D42 -0.62687 0.00348 0.00000 0.02724 0.02721 -0.59966 D43 -2.59388 0.00234 0.00000 0.06866 0.06862 -2.52526 D44 0.69340 0.00110 0.00000 0.05986 0.05976 0.75316 D45 -2.26790 0.00465 0.00000 0.06027 0.06012 -2.20778 D46 2.04827 0.00351 0.00000 0.10169 0.10153 2.14980 D47 -0.94763 0.00227 0.00000 0.09289 0.09267 -0.85496 D48 0.78997 0.00536 0.00000 0.04708 0.04694 0.83692 D49 -1.17703 0.00422 0.00000 0.08850 0.08835 -1.08869 D50 2.11024 0.00299 0.00000 0.07971 0.07949 2.18974 D51 0.29452 -0.00031 0.00000 -0.00208 -0.00208 0.29244 D52 1.27423 0.00008 0.00000 0.02592 0.02596 1.30020 D53 -1.95326 0.00072 0.00000 0.03808 0.03820 -1.91506 D54 -0.90577 -0.00134 0.00000 -0.03634 -0.03638 -0.94215 D55 0.07394 -0.00095 0.00000 -0.00834 -0.00834 0.06561 D56 3.12964 -0.00031 0.00000 0.00382 0.00390 3.13353 D57 2.38767 -0.00233 0.00000 -0.04538 -0.04551 2.34216 D58 -2.91580 -0.00194 0.00000 -0.01738 -0.01747 -2.93327 D59 0.13989 -0.00130 0.00000 -0.00523 -0.00523 0.13466 D60 -0.50700 0.00162 0.00000 0.00386 0.00369 -0.50331 D61 -1.60318 0.00013 0.00000 -0.00886 -0.00866 -1.61184 D62 1.61676 -0.00043 0.00000 -0.01986 -0.01971 1.59705 Item Value Threshold Converged? Maximum Force 0.018390 0.000450 NO RMS Force 0.003807 0.000300 NO Maximum Displacement 0.152943 0.001800 NO RMS Displacement 0.031680 0.001200 NO Predicted change in Energy=-2.939684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537620 -0.934080 0.609900 2 1 0 -0.616900 -1.334378 0.179661 3 1 0 -2.334260 -1.683748 0.745478 4 6 0 -1.739142 0.340832 0.932195 5 1 0 -2.755127 0.695415 1.170598 6 1 0 -0.975594 1.129892 0.907587 7 6 0 -2.825230 -1.478620 -1.551543 8 1 0 -2.052365 -1.338048 -2.305813 9 1 0 -3.086654 -2.523310 -1.339449 10 6 0 -3.391748 -0.456509 -0.909879 11 1 0 -4.086354 -0.605751 -0.065834 12 6 0 -3.037654 0.931594 -1.193821 13 1 0 -3.870843 1.590882 -1.491153 14 6 0 -1.778841 1.365830 -1.254998 15 1 0 -0.923177 0.675212 -1.151935 16 1 0 -1.502248 2.403527 -1.474482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092277 0.000000 3 H 1.102279 1.841611 0.000000 4 C 1.330370 2.152222 2.118479 0.000000 5 H 2.109967 3.110310 2.453217 1.102175 0.000000 6 H 2.159739 2.594449 3.128710 1.098284 1.850590 7 C 2.574160 2.809731 2.357845 3.264804 3.484451 8 H 2.988232 2.870218 3.083723 3.660798 4.088310 9 H 2.953831 3.133837 2.370207 3.896083 4.095172 10 C 2.444502 3.107657 2.316161 2.600018 2.461829 11 H 2.657153 3.553628 2.211366 2.720567 2.234718 12 C 2.997374 3.589029 3.331014 2.560288 2.392923 13 H 4.029117 4.683685 4.252858 3.461125 3.021854 14 C 2.970794 3.271005 3.689216 2.415783 2.699278 15 H 2.464026 2.430104 3.340064 2.263009 2.958143 16 H 3.935165 4.182339 4.725070 3.178510 3.388776 6 7 8 9 10 6 H 0.000000 7 C 4.033957 0.000000 8 H 4.192386 1.089038 0.000000 9 H 4.780338 1.097589 1.846201 0.000000 10 C 3.414330 1.333187 2.125956 2.132904 0.000000 11 H 3.692808 2.135337 3.113017 2.509687 1.103250 12 C 2.950818 2.445858 2.712673 3.458319 1.460423 13 H 3.787998 3.243270 3.542480 4.191007 2.181564 14 C 2.318975 3.045286 2.913758 4.104012 2.457945 15 H 2.109766 2.901118 2.580643 3.866049 2.726395 16 H 2.752047 4.102107 3.872095 5.177093 3.474017 11 12 13 14 15 11 H 0.000000 12 C 2.176133 0.000000 13 H 2.627389 1.103300 0.000000 14 C 3.259732 1.333009 2.117283 0.000000 15 H 3.581364 2.130375 3.105198 1.104417 0.000000 16 H 4.209233 2.145420 2.504179 1.096126 1.851062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360573 1.614313 0.182703 2 1 0 -0.514977 1.834128 1.241433 3 1 0 -1.289254 1.580169 -0.410092 4 6 0 0.819011 1.374082 -0.383650 5 1 0 0.866814 0.966341 -1.406515 6 1 0 1.793269 1.470325 0.114130 7 6 0 -1.657479 -0.596881 0.417130 8 1 0 -1.412111 -0.885166 1.438252 9 1 0 -2.676719 -0.216749 0.271016 10 6 0 -0.773849 -0.671641 -0.578358 11 1 0 -0.986581 -0.269609 -1.583484 12 6 0 0.582216 -1.175225 -0.377545 13 1 0 0.878249 -2.029371 -1.010055 14 6 0 1.377646 -0.757211 0.607070 15 1 0 1.025558 -0.040849 1.370350 16 1 0 2.393920 -1.133842 0.770865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0257664 3.8898060 2.4918437 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 142.2631224571 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994014 0.003390 0.000717 -0.109202 Ang= 12.54 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) = 0.112466866152 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 0.007156739 -0.005788836 0.017727621 2 1 0.004838954 0.000234327 0.003025778 3 1 0.004932734 -0.003206734 0.006077526 4 6 0.003453412 -0.002510978 0.019948428 5 1 0.003441375 0.001684241 0.011906196 6 1 0.002109869 -0.002025766 0.004680956 7 6 -0.007369259 -0.006983373 -0.005002021 8 1 0.002589998 0.000561904 -0.006180271 9 1 -0.000507972 -0.000285496 -0.000232206 10 6 -0.007853775 0.008218533 -0.012323739 11 1 -0.006627225 0.000275320 -0.005154797 12 6 -0.009188050 0.000212931 -0.019517672 13 1 -0.002376271 0.000780018 0.007941109 14 6 0.006226137 0.003416999 -0.018463351 15 1 0.001158107 0.004272829 -0.005154976 16 1 -0.001984773 0.001144081 0.000721417 ------------------------------------------------------------------- Cartesian Forces: Max 0.019948428 RMS 0.007373408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018164677 RMS 0.003784849 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 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00598 0.00765 0.00995 0.01112 Eigenvalues --- 0.01402 0.01531 0.01633 0.01737 0.01771 Eigenvalues --- 0.02012 0.02181 0.02356 0.02523 0.02654 Eigenvalues --- 0.03116 0.04210 0.04272 0.04410 0.05092 Eigenvalues --- 0.06113 0.07337 0.07993 0.08224 0.08761 Eigenvalues --- 0.09631 0.10536 0.11269 0.27084 0.28824 Eigenvalues --- 0.29666 0.31156 0.32561 0.34105 0.35262 Eigenvalues --- 0.35475 0.36628 0.37063 0.41468 0.62387 Eigenvalues --- 0.71145 0.77905 Eigenvectors required to have negative eigenvalues: R4 D46 D47 D49 D50 1 0.69719 -0.23780 -0.22375 -0.21088 -0.19683 D43 D45 D44 D13 D12 1 -0.15532 -0.14874 -0.14127 0.14079 0.12660 RFO step: Lambda0=1.854758936D-03 Lambda=-1.89827122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.065 Iteration 1 RMS(Cart)= 0.02892616 RMS(Int)= 0.00627921 Iteration 2 RMS(Cart)= 0.00529447 RMS(Int)= 0.00020485 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00020458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06410 0.00176 0.00000 0.00125 0.00125 2.06535 R2 2.08301 0.00174 0.00000 -0.00057 -0.00037 2.08263 R3 2.51404 0.00344 0.00000 0.00034 0.00030 2.51433 R4 5.42393 0.01195 0.00000 -0.27238 -0.27269 5.15124 R5 4.37691 0.01816 0.00000 0.04294 0.04314 4.42005 R6 2.08281 0.00275 0.00000 -0.00001 -0.00019 2.08262 R7 2.07546 -0.00026 0.00000 -0.00042 -0.00040 2.07506 R8 4.56517 0.01479 0.00000 -0.00010 -0.00005 4.56512 R9 4.52197 0.01646 0.00000 0.00054 0.00044 4.52241 R10 3.98688 0.00871 0.00000 0.04715 0.04728 4.03416 R11 2.05798 0.00380 0.00000 0.00190 0.00196 2.05995 R12 2.07414 0.00035 0.00000 -0.00013 -0.00013 2.07401 R13 2.51936 0.00553 0.00000 0.00158 0.00165 2.52100 R14 2.08484 0.00019 0.00000 -0.00044 -0.00044 2.08440 R15 2.75980 0.00241 0.00000 -0.00129 -0.00136 2.75844 R16 2.08493 0.00012 0.00000 -0.00086 -0.00086 2.08407 R17 2.51902 0.00851 0.00000 0.00111 0.00110 2.52012 R18 2.08705 -0.00020 0.00000 0.00001 0.00015 2.08720 R19 2.07138 0.00044 0.00000 -0.00042 -0.00042 2.07096 A1 1.99151 -0.00040 0.00000 0.00213 0.00269 1.99420 A2 2.18256 0.00099 0.00000 0.00011 -0.00008 2.18248 A3 2.10887 -0.00069 0.00000 -0.00246 -0.00289 2.10598 A4 1.49070 0.00256 0.00000 0.04485 0.04454 1.53524 A5 1.45222 0.00460 0.00000 -0.01246 -0.01268 1.43955 A6 2.09478 -0.00039 0.00000 -0.00388 -0.00409 2.09069 A7 2.18678 0.00022 0.00000 0.00135 0.00145 2.18823 A8 1.76171 0.00030 0.00000 -0.00167 -0.00162 1.76009 A9 1.99826 0.00002 0.00000 0.00250 0.00262 2.00088 A10 1.61500 -0.00195 0.00000 0.01112 0.01122 1.62621 A11 1.25172 -0.00007 0.00000 -0.00830 -0.00836 1.24336 A12 1.49759 0.00260 0.00000 -0.00844 -0.00852 1.48907 A13 1.45485 0.00243 0.00000 0.00476 0.00482 1.45967 A14 2.01056 0.00052 0.00000 0.00020 -0.00007 2.01048 A15 2.13644 -0.00095 0.00000 -0.00029 0.00023 2.13667 A16 2.13590 0.00037 0.00000 -0.00010 -0.00038 2.13552 A17 1.32362 0.00424 0.00000 0.04884 0.04870 1.37232 A18 1.31165 0.00049 0.00000 -0.01617 -0.01615 1.29550 A19 1.23343 0.00330 0.00000 0.02663 0.02685 1.26028 A20 2.13161 -0.00431 0.00000 -0.01932 -0.01974 2.11187 A21 2.13182 -0.00057 0.00000 -0.00101 -0.00110 2.13071 A22 2.13187 0.00155 0.00000 0.00145 0.00138 2.13325 A23 2.01526 -0.00091 0.00000 -0.00119 -0.00106 2.01420 A24 1.31058 0.00298 0.00000 0.02214 0.02230 1.33288 A25 1.99811 -0.00021 0.00000 -0.04121 -0.04138 1.95673 A26 1.53679 -0.00321 0.00000 0.00880 0.00889 1.54568 A27 2.02335 -0.00240 0.00000 0.00300 0.00345 2.02680 A28 2.15018 0.00133 0.00000 -0.00581 -0.00637 2.14381 A29 2.10147 0.00121 0.00000 0.00365 0.00375 2.10522 A30 1.40580 0.00218 0.00000 -0.00692 -0.00707 1.39873 A31 1.19980 -0.00046 0.00000 0.02426 0.02442 1.22422 A32 2.18808 -0.00184 0.00000 -0.02834 -0.02842 2.15965 A33 2.12193 0.00141 0.00000 -0.00354 -0.00369 2.11824 A34 2.16021 -0.00079 0.00000 0.00067 0.00032 2.16053 A35 1.99893 -0.00059 0.00000 0.00353 0.00398 2.00291 A36 1.50784 0.00288 0.00000 -0.03096 -0.03088 1.47696 D1 1.32304 -0.00325 0.00000 0.02268 0.02277 1.34580 D2 -1.79473 0.00136 0.00000 0.03365 0.03382 -1.76091 D3 -1.96228 0.00430 0.00000 0.03474 0.03485 -1.92743 D4 1.15659 -0.00007 0.00000 0.02431 0.02437 1.18096 D5 2.92851 -0.00281 0.00000 -0.01773 -0.01760 2.91091 D6 -0.12002 -0.00069 0.00000 -0.01753 -0.01742 -0.13743 D7 1.19331 -0.00056 0.00000 -0.02881 -0.02875 1.16456 D8 -0.18775 0.00208 0.00000 -0.00612 -0.00596 -0.19371 D9 3.04691 0.00420 0.00000 -0.00592 -0.00578 3.04113 D10 -1.92295 0.00433 0.00000 -0.01720 -0.01712 -1.94006 D11 -0.51045 -0.00086 0.00000 -0.00977 -0.01047 -0.52092 D12 1.70118 0.00072 0.00000 -0.05138 -0.05082 1.65037 D13 -2.26848 -0.00260 0.00000 -0.05918 -0.05899 -2.32746 D14 -0.37431 -0.00120 0.00000 -0.04301 -0.04306 -0.41737 D15 -1.46602 0.00128 0.00000 -0.00695 -0.00697 -1.47299 D16 1.59212 -0.00061 0.00000 -0.00714 -0.00715 1.58497 D17 0.35223 0.00038 0.00000 -0.00289 -0.00287 0.34936 D18 1.08304 0.00203 0.00000 -0.00924 -0.00907 1.07397 D19 -1.97001 0.00407 0.00000 -0.00875 -0.00858 -1.97860 D20 -0.49875 0.00176 0.00000 -0.00085 -0.00064 -0.49938 D21 1.43945 -0.00174 0.00000 0.00468 0.00446 1.44391 D22 -0.81857 -0.00228 0.00000 0.01748 0.01724 -0.80133 D23 -2.66294 -0.00164 0.00000 -0.00796 -0.00784 -2.67078 D24 -0.67661 -0.00090 0.00000 0.00615 0.00611 -0.67050 D25 -2.93462 -0.00144 0.00000 0.01895 0.01888 -2.91574 D26 1.50419 -0.00080 0.00000 -0.00649 -0.00620 1.49799 D27 -2.68352 -0.00160 0.00000 0.00645 0.00638 -2.67714 D28 1.34165 -0.00214 0.00000 0.01925 0.01915 1.36080 D29 -0.50272 -0.00150 0.00000 -0.00619 -0.00593 -0.50865 D30 1.50949 0.00098 0.00000 -0.00700 -0.00713 1.50236 D31 -2.81746 -0.00051 0.00000 0.00903 0.00868 -2.80878 D32 -0.67510 -0.00087 0.00000 0.00731 0.00725 -0.66784 D33 1.47527 -0.00113 0.00000 0.00770 0.00770 1.48297 D34 -1.63600 0.00083 0.00000 0.01846 0.01835 -1.61765 D35 1.48014 -0.00201 0.00000 0.01023 0.01019 1.49033 D36 -2.05063 0.00702 0.00000 0.04349 0.04367 -2.00696 D37 -3.01369 0.00149 0.00000 0.02069 0.02044 -2.99325 D38 0.02456 0.00227 0.00000 0.01147 0.01121 0.03577 D39 1.06368 0.00398 0.00000 0.03468 0.03494 1.09862 D40 0.10063 -0.00155 0.00000 0.01188 0.01170 0.11233 D41 3.13888 -0.00077 0.00000 0.00266 0.00248 3.14136 D42 -0.59966 0.00336 0.00000 0.02994 0.02986 -0.56980 D43 -2.52526 0.00209 0.00000 0.06698 0.06688 -2.45838 D44 0.75316 0.00091 0.00000 0.05964 0.05950 0.81266 D45 -2.20778 0.00450 0.00000 0.06342 0.06329 -2.14449 D46 2.14980 0.00324 0.00000 0.10045 0.10031 2.25011 D47 -0.85496 0.00206 0.00000 0.09312 0.09293 -0.76203 D48 0.83692 0.00524 0.00000 0.05478 0.05462 0.89154 D49 -1.08869 0.00397 0.00000 0.09181 0.09164 -0.99705 D50 2.18974 0.00279 0.00000 0.08448 0.08426 2.27400 D51 0.29244 -0.00030 0.00000 -0.00258 -0.00260 0.28984 D52 1.30020 0.00009 0.00000 0.02556 0.02559 1.32579 D53 -1.91506 0.00066 0.00000 0.03717 0.03728 -1.87778 D54 -0.94215 -0.00133 0.00000 -0.03742 -0.03749 -0.97964 D55 0.06561 -0.00095 0.00000 -0.00928 -0.00930 0.05631 D56 3.13353 -0.00037 0.00000 0.00233 0.00239 3.13592 D57 2.34216 -0.00230 0.00000 -0.04497 -0.04512 2.29704 D58 -2.93327 -0.00191 0.00000 -0.01684 -0.01693 -2.95019 D59 0.13466 -0.00134 0.00000 -0.00522 -0.00524 0.12942 D60 -0.50331 0.00166 0.00000 0.00459 0.00443 -0.49889 D61 -1.61184 0.00008 0.00000 -0.00980 -0.00964 -1.62148 D62 1.59705 -0.00042 0.00000 -0.02033 -0.02022 1.57683 Item Value Threshold Converged? Maximum Force 0.018165 0.000450 NO RMS Force 0.003785 0.000300 NO Maximum Displacement 0.146801 0.001800 NO RMS Displacement 0.031499 0.001200 NO Predicted change in Energy=-9.301798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549536 -0.935757 0.606001 2 1 0 -0.647374 -1.344518 0.143905 3 1 0 -2.349299 -1.675991 0.770368 4 6 0 -1.732832 0.343148 0.923976 5 1 0 -2.741781 0.704134 1.181429 6 1 0 -0.964389 1.126169 0.877702 7 6 0 -2.795173 -1.471644 -1.534753 8 1 0 -1.974681 -1.323369 -2.236945 9 1 0 -3.061791 -2.518723 -1.342166 10 6 0 -3.405182 -0.455360 -0.922571 11 1 0 -4.138294 -0.613592 -0.113774 12 6 0 -3.048076 0.936257 -1.180669 13 1 0 -3.882489 1.614208 -1.426440 14 6 0 -1.784719 1.353997 -1.269509 15 1 0 -0.939206 0.646528 -1.202352 16 1 0 -1.498933 2.393253 -1.467691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092938 0.000000 3 H 1.102082 1.843605 0.000000 4 C 1.330527 2.152893 2.116731 0.000000 5 H 2.107560 3.108050 2.447041 1.102076 0.000000 6 H 2.160499 2.596778 3.127555 1.098075 1.851887 7 C 2.534091 2.728936 2.356724 3.235335 3.480591 8 H 2.900575 2.725919 3.051002 3.581507 4.047776 9 H 2.930538 3.068643 2.383410 3.884822 4.105819 10 C 2.451680 3.087632 2.338989 2.616124 2.492257 11 H 2.706203 3.575915 2.260730 2.789001 2.316075 12 C 2.990359 3.566482 3.334467 2.551700 2.393158 13 H 4.009464 4.656824 4.242881 3.429442 2.988382 14 C 2.969145 3.251658 3.696036 2.415758 2.710237 15 H 2.479167 2.421123 3.357690 2.289794 2.989149 16 H 3.922380 4.158525 4.721311 3.158752 3.378703 6 7 8 9 10 6 H 0.000000 7 C 3.990031 0.000000 8 H 4.089248 1.090077 0.000000 9 H 4.755224 1.097519 1.846973 0.000000 10 C 3.420481 1.334058 2.127757 2.133411 0.000000 11 H 3.752795 2.135277 3.113335 2.509448 1.103015 12 C 2.935082 2.446901 2.715475 3.458780 1.459705 13 H 3.750008 3.273602 3.595275 4.214471 2.182846 14 C 2.309840 3.012578 2.853122 4.078499 2.453577 15 H 2.134787 2.835800 2.454197 3.813624 2.715414 16 H 2.718843 4.077030 3.825097 5.156141 3.470668 11 12 13 14 15 11 H 0.000000 12 C 2.174597 0.000000 13 H 2.598388 1.102844 0.000000 14 C 3.278177 1.333593 2.119664 0.000000 15 H 3.606532 2.128790 3.106370 1.104498 0.000000 16 H 4.223794 2.145941 2.507978 1.095902 1.853307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604851 1.534728 0.162826 2 1 0 -0.808743 1.701145 1.223603 3 1 0 -1.505752 1.377700 -0.452237 4 6 0 0.607515 1.476425 -0.382217 5 1 0 0.728755 1.092050 -1.407951 6 1 0 1.548557 1.707316 0.134405 7 6 0 -1.535331 -0.807042 0.431036 8 1 0 -1.231423 -0.981114 1.463318 9 1 0 -2.604236 -0.604241 0.286603 10 6 0 -0.664555 -0.801068 -0.579620 11 1 0 -0.951563 -0.490505 -1.598354 12 6 0 0.756621 -1.070914 -0.384227 13 1 0 1.200666 -1.836138 -1.042652 14 6 0 1.460132 -0.548897 0.621278 15 1 0 0.980788 0.079202 1.393054 16 1 0 2.525762 -0.744809 0.785756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0225725 3.9193254 2.5180806 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 142.4079694580 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997196 0.003575 0.001232 -0.074734 Ang= 8.58 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) = 0.111554647362 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 0.007228605 -0.005431119 0.017040432 2 1 0.004824481 0.000119890 0.003760816 3 1 0.004554572 -0.003116958 0.005727077 4 6 0.003524894 -0.002286652 0.019163957 5 1 0.003446742 0.001690428 0.011613100 6 1 0.002154119 -0.001977883 0.004471804 7 6 -0.007194504 -0.006847081 -0.005397985 8 1 0.001985137 0.000530002 -0.006142796 9 1 -0.000468946 -0.000300018 -0.000219864 10 6 -0.007709030 0.008146150 -0.011141453 11 1 -0.006104793 0.000153881 -0.005301102 12 6 -0.009572285 -0.000190282 -0.019375455 13 1 -0.001964281 0.000516273 0.007607907 14 6 0.005889563 0.003637104 -0.017594261 15 1 0.001154961 0.004273195 -0.004826635 16 1 -0.001749237 0.001083070 0.000614458 ------------------------------------------------------------------- Cartesian Forces: Max 0.019375455 RMS 0.007152132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017604855 RMS 0.003686486 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00556 0.00765 0.01035 0.01098 Eigenvalues --- 0.01400 0.01534 0.01628 0.01760 0.01787 Eigenvalues --- 0.02010 0.02181 0.02359 0.02514 0.02688 Eigenvalues --- 0.03167 0.04219 0.04307 0.04368 0.05111 Eigenvalues --- 0.06148 0.07416 0.08023 0.08281 0.08786 Eigenvalues --- 0.09689 0.10654 0.11306 0.27121 0.28880 Eigenvalues --- 0.29729 0.31167 0.32573 0.34141 0.35381 Eigenvalues --- 0.35484 0.36632 0.37100 0.41629 0.62433 Eigenvalues --- 0.71308 0.78058 Eigenvectors required to have negative eigenvalues: R4 D46 D49 D47 D50 1 0.69284 -0.23949 -0.22565 -0.21682 -0.20297 D43 D45 D13 D48 A17 1 -0.15343 -0.14626 0.13800 -0.13241 -0.13165 RFO step: Lambda0=2.237087577D-03 Lambda=-1.82108444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.02817449 RMS(Int)= 0.00613290 Iteration 2 RMS(Cart)= 0.00515729 RMS(Int)= 0.00018934 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00018907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06535 0.00180 0.00000 0.00144 0.00139 2.06674 R2 2.08263 0.00176 0.00000 0.00028 0.00041 2.08304 R3 2.51433 0.00340 0.00000 0.00056 0.00053 2.51487 R4 5.15124 0.01216 0.00000 -0.27099 -0.27125 4.87999 R5 4.42005 0.01760 0.00000 0.04116 0.04134 4.46139 R6 2.08262 0.00260 0.00000 0.00022 0.00004 2.08266 R7 2.07506 -0.00020 0.00000 -0.00001 0.00000 2.07506 R8 4.56512 0.01436 0.00000 -0.00236 -0.00231 4.56281 R9 4.52241 0.01591 0.00000 -0.00363 -0.00369 4.51872 R10 4.03416 0.00832 0.00000 0.04736 0.04744 4.08160 R11 2.05995 0.00376 0.00000 0.00201 0.00212 2.06206 R12 2.07401 0.00036 0.00000 -0.00016 -0.00016 2.07385 R13 2.52100 0.00532 0.00000 0.00145 0.00151 2.52252 R14 2.08440 0.00015 0.00000 -0.00041 -0.00041 2.08398 R15 2.75844 0.00243 0.00000 -0.00186 -0.00194 2.75650 R16 2.08407 0.00011 0.00000 -0.00054 -0.00054 2.08353 R17 2.52012 0.00866 0.00000 0.00113 0.00114 2.52126 R18 2.08720 -0.00040 0.00000 -0.00052 -0.00038 2.08682 R19 2.07096 0.00046 0.00000 -0.00031 -0.00031 2.07065 A1 1.99420 -0.00044 0.00000 0.00235 0.00281 1.99700 A2 2.18248 0.00108 0.00000 0.00038 0.00029 2.18277 A3 2.10598 -0.00077 0.00000 -0.00310 -0.00353 2.10244 A4 1.53524 0.00219 0.00000 0.04218 0.04179 1.57703 A5 1.43955 0.00453 0.00000 -0.01022 -0.01045 1.42910 A6 2.09069 -0.00046 0.00000 -0.00444 -0.00466 2.08603 A7 2.18823 0.00029 0.00000 0.00139 0.00151 2.18974 A8 1.76009 0.00038 0.00000 -0.00164 -0.00156 1.75853 A9 2.00088 0.00002 0.00000 0.00304 0.00313 2.00401 A10 1.62621 -0.00187 0.00000 0.00976 0.00985 1.63606 A11 1.24336 -0.00008 0.00000 -0.00675 -0.00681 1.23655 A12 1.48907 0.00256 0.00000 -0.00762 -0.00769 1.48138 A13 1.45967 0.00239 0.00000 0.00413 0.00420 1.46387 A14 2.01048 0.00050 0.00000 0.00021 -0.00003 2.01046 A15 2.13667 -0.00091 0.00000 -0.00028 0.00016 2.13683 A16 2.13552 0.00033 0.00000 -0.00024 -0.00049 2.13504 A17 1.37232 0.00413 0.00000 0.05386 0.05390 1.42622 A18 1.29550 0.00046 0.00000 -0.01714 -0.01711 1.27839 A19 1.26028 0.00327 0.00000 0.03309 0.03329 1.29357 A20 2.11187 -0.00420 0.00000 -0.02212 -0.02239 2.08948 A21 2.13071 -0.00071 0.00000 -0.00229 -0.00234 2.12837 A22 2.13325 0.00158 0.00000 0.00315 0.00296 2.13621 A23 2.01420 -0.00079 0.00000 -0.00120 -0.00097 2.01323 A24 1.33288 0.00287 0.00000 0.02309 0.02320 1.35608 A25 1.95673 -0.00019 0.00000 -0.04322 -0.04338 1.91334 A26 1.54568 -0.00318 0.00000 0.00839 0.00846 1.55415 A27 2.02680 -0.00236 0.00000 0.00225 0.00269 2.02949 A28 2.14381 0.00142 0.00000 -0.00305 -0.00359 2.14022 A29 2.10522 0.00106 0.00000 0.00199 0.00205 2.10727 A30 1.39873 0.00206 0.00000 -0.00699 -0.00711 1.39163 A31 1.22422 -0.00044 0.00000 0.02498 0.02513 1.24935 A32 2.15965 -0.00175 0.00000 -0.02889 -0.02897 2.13069 A33 2.11824 0.00131 0.00000 -0.00323 -0.00336 2.11488 A34 2.16053 -0.00063 0.00000 0.00099 0.00065 2.16118 A35 2.00291 -0.00066 0.00000 0.00279 0.00321 2.00612 A36 1.47696 0.00285 0.00000 -0.02990 -0.02983 1.44713 D1 1.34580 -0.00333 0.00000 0.01773 0.01773 1.36353 D2 -1.76091 0.00113 0.00000 0.02995 0.03004 -1.73087 D3 -1.92743 0.00407 0.00000 0.03394 0.03406 -1.89337 D4 1.18096 -0.00013 0.00000 0.02238 0.02244 1.20340 D5 2.91091 -0.00263 0.00000 -0.01857 -0.01848 2.89243 D6 -0.13743 -0.00066 0.00000 -0.01847 -0.01841 -0.15584 D7 1.16456 -0.00050 0.00000 -0.02787 -0.02783 1.13672 D8 -0.19371 0.00209 0.00000 -0.00573 -0.00559 -0.19931 D9 3.04113 0.00405 0.00000 -0.00563 -0.00552 3.03561 D10 -1.94006 0.00422 0.00000 -0.01502 -0.01495 -1.95502 D11 -0.52092 -0.00091 0.00000 -0.00880 -0.00943 -0.53034 D12 1.65037 0.00094 0.00000 -0.04399 -0.04349 1.60688 D13 -2.32746 -0.00245 0.00000 -0.05724 -0.05698 -2.38444 D14 -0.41737 -0.00112 0.00000 -0.03848 -0.03858 -0.45595 D15 -1.47299 0.00124 0.00000 -0.00519 -0.00523 -1.47822 D16 1.58497 -0.00050 0.00000 -0.00532 -0.00532 1.57965 D17 0.34936 0.00046 0.00000 -0.00211 -0.00209 0.34727 D18 1.07397 0.00204 0.00000 -0.00745 -0.00727 1.06669 D19 -1.97860 0.00394 0.00000 -0.00700 -0.00684 -1.98544 D20 -0.49938 0.00171 0.00000 -0.00011 0.00009 -0.49930 D21 1.44391 -0.00183 0.00000 0.00274 0.00251 1.44642 D22 -0.80133 -0.00237 0.00000 0.01511 0.01487 -0.78646 D23 -2.67078 -0.00161 0.00000 -0.00793 -0.00783 -2.67861 D24 -0.67050 -0.00094 0.00000 0.00511 0.00507 -0.66543 D25 -2.91574 -0.00148 0.00000 0.01748 0.01743 -2.89831 D26 1.49799 -0.00073 0.00000 -0.00556 -0.00526 1.49273 D27 -2.67714 -0.00163 0.00000 0.00464 0.00456 -2.67258 D28 1.36080 -0.00217 0.00000 0.01702 0.01692 1.37772 D29 -0.50865 -0.00141 0.00000 -0.00602 -0.00577 -0.51442 D30 1.50236 0.00101 0.00000 -0.00441 -0.00454 1.49782 D31 -2.80878 -0.00055 0.00000 0.00978 0.00941 -2.79937 D32 -0.66784 -0.00090 0.00000 0.00592 0.00587 -0.66198 D33 1.48297 -0.00113 0.00000 0.00514 0.00514 1.48811 D34 -1.61765 0.00066 0.00000 0.01450 0.01434 -1.60331 D35 1.49033 -0.00206 0.00000 0.00440 0.00431 1.49464 D36 -2.00696 0.00681 0.00000 0.05089 0.05099 -1.95598 D37 -2.99325 0.00126 0.00000 0.01893 0.01868 -2.97457 D38 0.03577 0.00211 0.00000 0.01510 0.01484 0.05061 D39 1.09862 0.00389 0.00000 0.04008 0.04026 1.13888 D40 0.11233 -0.00166 0.00000 0.00811 0.00795 0.12028 D41 3.14136 -0.00081 0.00000 0.00429 0.00411 -3.13772 D42 -0.56980 0.00309 0.00000 0.02653 0.02644 -0.54335 D43 -2.45838 0.00182 0.00000 0.06497 0.06489 -2.39349 D44 0.81266 0.00061 0.00000 0.05435 0.05426 0.86692 D45 -2.14449 0.00418 0.00000 0.06137 0.06124 -2.08325 D46 2.25011 0.00292 0.00000 0.09980 0.09969 2.34980 D47 -0.76203 0.00171 0.00000 0.08919 0.08905 -0.67298 D48 0.89154 0.00497 0.00000 0.05770 0.05754 0.94907 D49 -0.99705 0.00370 0.00000 0.09613 0.09598 -0.90106 D50 2.27400 0.00250 0.00000 0.08552 0.08535 2.35934 D51 0.28984 -0.00027 0.00000 -0.00188 -0.00189 0.28795 D52 1.32579 0.00009 0.00000 0.02673 0.02678 1.35257 D53 -1.87778 0.00061 0.00000 0.03818 0.03828 -1.83950 D54 -0.97964 -0.00125 0.00000 -0.03628 -0.03636 -1.01600 D55 0.05631 -0.00090 0.00000 -0.00768 -0.00769 0.04862 D56 3.13592 -0.00037 0.00000 0.00378 0.00381 3.13973 D57 2.29704 -0.00227 0.00000 -0.04735 -0.04748 2.24956 D58 -2.95019 -0.00191 0.00000 -0.01875 -0.01881 -2.96900 D59 0.12942 -0.00139 0.00000 -0.00729 -0.00731 0.12211 D60 -0.49889 0.00159 0.00000 0.00414 0.00397 -0.49492 D61 -1.62148 0.00007 0.00000 -0.00982 -0.00970 -1.63118 D62 1.57683 -0.00040 0.00000 -0.02026 -0.02017 1.55666 Item Value Threshold Converged? Maximum Force 0.017605 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.140634 0.001800 NO RMS Displacement 0.030651 0.001200 NO Predicted change in Energy=-6.345539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558218 -0.935891 0.601099 2 1 0 -0.674680 -1.351895 0.108740 3 1 0 -2.360612 -1.667316 0.791467 4 6 0 -1.725675 0.346374 0.915435 5 1 0 -2.728604 0.711761 1.189738 6 1 0 -0.953499 1.124369 0.850327 7 6 0 -2.769733 -1.467687 -1.517531 8 1 0 -1.902953 -1.314765 -2.162525 9 1 0 -3.044919 -2.516066 -1.345659 10 6 0 -3.417543 -0.455213 -0.936938 11 1 0 -4.190743 -0.621340 -0.168352 12 6 0 -3.056058 0.938945 -1.168020 13 1 0 -3.889952 1.633983 -1.360824 14 6 0 -1.790104 1.344390 -1.282245 15 1 0 -0.954006 0.623684 -1.250732 16 1 0 -1.496457 2.385406 -1.457469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093671 0.000000 3 H 1.102297 1.846071 0.000000 4 C 1.330809 2.153942 2.115056 0.000000 5 H 2.105008 3.105775 2.440092 1.102097 0.000000 6 H 2.161590 2.599918 3.126810 1.098076 1.853764 7 C 2.497832 2.654696 2.353445 3.209392 3.475772 8 H 2.810694 2.582378 3.009952 3.502092 4.003271 9 H 2.914978 3.014731 2.399158 3.878984 4.116693 10 C 2.460426 3.069329 2.360865 2.633675 2.521749 11 H 2.760649 3.601832 2.316182 2.861403 2.399879 12 C 2.981328 3.542460 3.334041 2.542015 2.391205 13 H 3.986274 4.627425 4.227270 3.394611 2.950354 14 C 2.966554 3.232486 3.700830 2.414536 2.718769 15 H 2.495321 2.414353 3.376063 2.316172 3.018750 16 H 3.908009 4.134701 4.714768 3.137015 3.365558 6 7 8 9 10 6 H 0.000000 7 C 3.952747 0.000000 8 H 3.991004 1.091197 0.000000 9 H 4.738054 1.097436 1.847831 0.000000 10 C 3.429418 1.334859 2.129525 2.133780 0.000000 11 H 3.816406 2.134445 3.113125 2.507778 1.102797 12 C 2.920421 2.448676 2.719908 3.459592 1.458679 13 H 3.711018 3.301485 3.644998 4.235235 2.183481 14 C 2.301343 2.987107 2.803343 4.059766 2.450789 15 H 2.159892 2.782423 2.342958 3.773455 2.707674 16 H 2.685320 4.058468 3.788616 5.141465 3.468521 11 12 13 14 15 11 H 0.000000 12 C 2.172863 0.000000 13 H 2.568841 1.102557 0.000000 14 C 3.296653 1.334194 2.121180 0.000000 15 H 3.632919 2.127170 3.106864 1.104296 0.000000 16 H 4.238103 2.146715 2.510537 1.095740 1.854902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733374 1.472282 0.143096 2 1 0 -0.964360 1.595339 1.204991 3 1 0 -1.608113 1.254450 -0.491285 4 6 0 0.487895 1.516474 -0.383783 5 1 0 0.649621 1.151807 -1.411148 6 1 0 1.400610 1.816610 0.147857 7 6 0 -1.455446 -0.899953 0.443566 8 1 0 -1.129046 -0.966781 1.482655 9 1 0 -2.539665 -0.810257 0.299383 10 6 0 -0.595243 -0.876383 -0.576898 11 1 0 -0.918520 -0.654229 -1.607577 12 6 0 0.845757 -1.000223 -0.387353 13 1 0 1.370574 -1.688708 -1.070133 14 6 0 1.488486 -0.431094 0.633952 15 1 0 0.941375 0.127767 1.413577 16 1 0 2.569077 -0.512614 0.796197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0238121 3.9421393 2.5402896 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 142.5380268821 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 0.004248 0.001330 -0.041000 Ang= 4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110943729363 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.007162723 -0.005136705 0.016495529 2 1 0.004944245 0.000043638 0.004720330 3 1 0.004456342 -0.002936879 0.005374021 4 6 0.003740568 -0.002172037 0.018419160 5 1 0.003582796 0.001798770 0.011460217 6 1 0.002076556 -0.002039769 0.004309294 7 6 -0.006969034 -0.006716197 -0.005843516 8 1 0.001278898 0.000378865 -0.006366151 9 1 -0.000442928 -0.000317311 -0.000218472 10 6 -0.007885665 0.008030195 -0.010212983 11 1 -0.005619691 0.000049420 -0.005398763 12 6 -0.009984164 -0.000275499 -0.019110420 13 1 -0.001603986 0.000191529 0.007112740 14 6 0.005531557 0.003839143 -0.016694023 15 1 0.001339958 0.004255092 -0.004507784 16 1 -0.001608177 0.001007746 0.000460820 ------------------------------------------------------------------- Cartesian Forces: Max 0.019110420 RMS 0.006974238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017220432 RMS 0.003627460 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00262 0.00518 0.00764 0.01048 0.01097 Eigenvalues --- 0.01408 0.01536 0.01627 0.01761 0.01817 Eigenvalues --- 0.02023 0.02182 0.02365 0.02519 0.02712 Eigenvalues --- 0.03187 0.04226 0.04348 0.04371 0.05127 Eigenvalues --- 0.06184 0.07493 0.08054 0.08329 0.08811 Eigenvalues --- 0.09732 0.10763 0.11345 0.27160 0.28923 Eigenvalues --- 0.29785 0.31176 0.32586 0.34165 0.35448 Eigenvalues --- 0.35505 0.36635 0.37134 0.41784 0.62485 Eigenvalues --- 0.71445 0.78181 Eigenvectors required to have negative eigenvalues: R4 D46 D49 D47 D50 1 0.67953 -0.24112 -0.23829 -0.21578 -0.21296 D45 D48 D43 D13 A17 1 -0.15486 -0.15204 -0.14934 0.14513 -0.14159 RFO step: Lambda0=2.656071760D-03 Lambda=-1.77264236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.02897321 RMS(Int)= 0.00594021 Iteration 2 RMS(Cart)= 0.00499391 RMS(Int)= 0.00020090 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00020068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06674 0.00179 0.00000 0.00124 0.00112 2.06786 R2 2.08304 0.00162 0.00000 -0.00014 -0.00007 2.08297 R3 2.51487 0.00332 0.00000 0.00068 0.00065 2.51552 R4 4.87999 0.01266 0.00000 -0.26881 -0.26902 4.61096 R5 4.46139 0.01722 0.00000 0.04166 0.04179 4.50318 R6 2.08266 0.00246 0.00000 0.00011 -0.00008 2.08259 R7 2.07506 -0.00029 0.00000 -0.00033 -0.00034 2.07472 R8 4.56281 0.01398 0.00000 -0.00805 -0.00799 4.55482 R9 4.51872 0.01554 0.00000 -0.00423 -0.00426 4.51446 R10 4.08160 0.00797 0.00000 0.04775 0.04781 4.12941 R11 2.06206 0.00375 0.00000 0.00239 0.00254 2.06460 R12 2.07385 0.00038 0.00000 -0.00007 -0.00007 2.07378 R13 2.52252 0.00523 0.00000 0.00165 0.00174 2.52425 R14 2.08398 0.00017 0.00000 -0.00024 -0.00024 2.08374 R15 2.75650 0.00256 0.00000 -0.00256 -0.00265 2.75386 R16 2.08353 0.00009 0.00000 -0.00035 -0.00035 2.08318 R17 2.52126 0.00883 0.00000 0.00144 0.00144 2.52270 R18 2.08682 -0.00044 0.00000 -0.00055 -0.00044 2.08638 R19 2.07065 0.00045 0.00000 -0.00018 -0.00018 2.07047 A1 1.99700 -0.00055 0.00000 0.00228 0.00269 1.99970 A2 2.18277 0.00120 0.00000 0.00074 0.00076 2.18353 A3 2.10244 -0.00082 0.00000 -0.00342 -0.00390 2.09855 A4 1.57703 0.00188 0.00000 0.03835 0.03781 1.61484 A5 1.42910 0.00456 0.00000 -0.00694 -0.00724 1.42185 A6 2.08603 -0.00050 0.00000 -0.00413 -0.00441 2.08163 A7 2.18974 0.00039 0.00000 0.00197 0.00215 2.19189 A8 1.75853 0.00046 0.00000 -0.00060 -0.00053 1.75800 A9 2.00401 -0.00002 0.00000 0.00241 0.00250 2.00652 A10 1.63606 -0.00184 0.00000 0.00706 0.00715 1.64321 A11 1.23655 -0.00005 0.00000 -0.00226 -0.00232 1.23423 A12 1.48138 0.00257 0.00000 -0.00644 -0.00649 1.47489 A13 1.46387 0.00237 0.00000 0.00217 0.00225 1.46612 A14 2.01046 0.00046 0.00000 -0.00036 -0.00058 2.00988 A15 2.13683 -0.00085 0.00000 0.00094 0.00136 2.13820 A16 2.13504 0.00028 0.00000 -0.00094 -0.00118 2.13386 A17 1.42622 0.00402 0.00000 0.05844 0.05866 1.48488 A18 1.27839 0.00049 0.00000 -0.01823 -0.01820 1.26019 A19 1.29357 0.00329 0.00000 0.04088 0.04111 1.33468 A20 2.08948 -0.00420 0.00000 -0.02658 -0.02674 2.06274 A21 2.12837 -0.00083 0.00000 -0.00361 -0.00366 2.12471 A22 2.13621 0.00159 0.00000 0.00469 0.00439 2.14060 A23 2.01323 -0.00068 0.00000 -0.00099 -0.00064 2.01258 A24 1.35608 0.00282 0.00000 0.02771 0.02775 1.38383 A25 1.91334 -0.00009 0.00000 -0.04308 -0.04326 1.87009 A26 1.55415 -0.00325 0.00000 0.00393 0.00400 1.55815 A27 2.02949 -0.00233 0.00000 0.00176 0.00227 2.03176 A28 2.14022 0.00149 0.00000 -0.00117 -0.00175 2.13848 A29 2.10727 0.00096 0.00000 0.00064 0.00063 2.10790 A30 1.39163 0.00203 0.00000 -0.00423 -0.00433 1.38729 A31 1.24935 -0.00045 0.00000 0.02589 0.02604 1.27539 A32 2.13069 -0.00166 0.00000 -0.03030 -0.03039 2.10030 A33 2.11488 0.00129 0.00000 -0.00137 -0.00154 2.11334 A34 2.16118 -0.00054 0.00000 -0.00035 -0.00063 2.16056 A35 2.00612 -0.00073 0.00000 0.00208 0.00250 2.00862 A36 1.44713 0.00282 0.00000 -0.02762 -0.02756 1.41957 D1 1.36353 -0.00343 0.00000 0.01556 0.01554 1.37907 D2 -1.73087 0.00090 0.00000 0.02553 0.02563 -1.70523 D3 -1.89337 0.00387 0.00000 0.03186 0.03203 -1.86135 D4 1.20340 -0.00018 0.00000 0.02250 0.02260 1.22600 D5 2.89243 -0.00245 0.00000 -0.01461 -0.01456 2.87787 D6 -0.15584 -0.00065 0.00000 -0.01818 -0.01816 -0.17400 D7 1.13672 -0.00040 0.00000 -0.02139 -0.02140 1.11532 D8 -0.19931 0.00211 0.00000 -0.00423 -0.00411 -0.20342 D9 3.03561 0.00392 0.00000 -0.00780 -0.00771 3.02789 D10 -1.95502 0.00417 0.00000 -0.01101 -0.01095 -1.96596 D11 -0.53034 -0.00095 0.00000 -0.01016 -0.01076 -0.54110 D12 1.60688 0.00116 0.00000 -0.04117 -0.04068 1.56621 D13 -2.38444 -0.00231 0.00000 -0.06048 -0.06011 -2.44456 D14 -0.45595 -0.00105 0.00000 -0.03866 -0.03882 -0.49477 D15 -1.47822 0.00121 0.00000 -0.00233 -0.00238 -1.48060 D16 1.57965 -0.00038 0.00000 0.00089 0.00088 1.58053 D17 0.34727 0.00053 0.00000 0.00032 0.00033 0.34760 D18 1.06669 0.00205 0.00000 -0.00240 -0.00225 1.06445 D19 -1.98544 0.00380 0.00000 -0.00551 -0.00539 -1.99082 D20 -0.49930 0.00164 0.00000 0.00068 0.00085 -0.49845 D21 1.44642 -0.00191 0.00000 -0.00222 -0.00247 1.44395 D22 -0.78646 -0.00249 0.00000 0.00966 0.00937 -0.77710 D23 -2.67861 -0.00161 0.00000 -0.01136 -0.01130 -2.68991 D24 -0.66543 -0.00100 0.00000 0.00034 0.00032 -0.66511 D25 -2.89831 -0.00158 0.00000 0.01221 0.01216 -2.88616 D26 1.49273 -0.00070 0.00000 -0.00881 -0.00851 1.48421 D27 -2.67258 -0.00164 0.00000 0.00006 -0.00002 -2.67260 D28 1.37772 -0.00221 0.00000 0.01193 0.01182 1.38954 D29 -0.51442 -0.00134 0.00000 -0.00909 -0.00885 -0.52327 D30 1.49782 0.00102 0.00000 -0.00535 -0.00553 1.49229 D31 -2.79937 -0.00063 0.00000 0.00815 0.00765 -2.79173 D32 -0.66198 -0.00094 0.00000 0.00154 0.00152 -0.66045 D33 1.48811 -0.00114 0.00000 -0.00117 -0.00120 1.48691 D34 -1.60331 0.00049 0.00000 0.01129 0.01105 -1.59226 D35 1.49464 -0.00214 0.00000 0.00218 0.00203 1.49667 D36 -1.95598 0.00669 0.00000 0.05697 0.05701 -1.89896 D37 -2.97457 0.00105 0.00000 0.01420 0.01395 -2.96062 D38 0.05061 0.00193 0.00000 0.01510 0.01481 0.06542 D39 1.13888 0.00387 0.00000 0.04723 0.04737 1.18625 D40 0.12028 -0.00177 0.00000 0.00447 0.00431 0.12460 D41 -3.13772 -0.00089 0.00000 0.00536 0.00517 -3.13255 D42 -0.54335 0.00288 0.00000 0.02760 0.02748 -0.51587 D43 -2.39349 0.00151 0.00000 0.06343 0.06334 -2.33015 D44 0.86692 0.00033 0.00000 0.05177 0.05168 0.91859 D45 -2.08325 0.00396 0.00000 0.06523 0.06512 -2.01813 D46 2.34980 0.00259 0.00000 0.10106 0.10098 2.45077 D47 -0.67298 0.00141 0.00000 0.08940 0.08932 -0.58367 D48 0.94907 0.00476 0.00000 0.06588 0.06571 1.01478 D49 -0.90106 0.00339 0.00000 0.10171 0.10156 -0.79950 D50 2.35934 0.00221 0.00000 0.09005 0.08990 2.44924 D51 0.28795 -0.00024 0.00000 0.00001 -0.00001 0.28794 D52 1.35257 0.00008 0.00000 0.03076 0.03082 1.38340 D53 -1.83950 0.00053 0.00000 0.03994 0.04001 -1.79949 D54 -1.01600 -0.00118 0.00000 -0.03617 -0.03627 -1.05227 D55 0.04862 -0.00086 0.00000 -0.00542 -0.00543 0.04318 D56 3.13973 -0.00041 0.00000 0.00376 0.00375 -3.13970 D57 2.24956 -0.00220 0.00000 -0.04841 -0.04853 2.20103 D58 -2.96900 -0.00188 0.00000 -0.01765 -0.01769 -2.98669 D59 0.12211 -0.00143 0.00000 -0.00848 -0.00850 0.11361 D60 -0.49492 0.00156 0.00000 0.00371 0.00353 -0.49139 D61 -1.63118 0.00006 0.00000 -0.01279 -0.01274 -1.64391 D62 1.55666 -0.00035 0.00000 -0.02114 -0.02109 1.53557 Item Value Threshold Converged? Maximum Force 0.017220 0.000450 NO RMS Force 0.003627 0.000300 NO Maximum Displacement 0.151862 0.001800 NO RMS Displacement 0.031216 0.001200 NO Predicted change in Energy=-4.852708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564338 -0.934646 0.595535 2 1 0 -0.699801 -1.359901 0.076739 3 1 0 -2.370015 -1.655469 0.810661 4 6 0 -1.714606 0.351052 0.905981 5 1 0 -2.710627 0.722210 1.197034 6 1 0 -0.937859 1.122772 0.825424 7 6 0 -2.747351 -1.466382 -1.499966 8 1 0 -1.835821 -1.312101 -2.082163 9 1 0 -3.033936 -2.515192 -1.351144 10 6 0 -3.430437 -0.456304 -0.954588 11 1 0 -4.246872 -0.630362 -0.234160 12 6 0 -3.063935 0.939737 -1.155610 13 1 0 -3.895527 1.649822 -1.295112 14 6 0 -1.796681 1.336657 -1.292072 15 1 0 -0.968223 0.606876 -1.297780 16 1 0 -1.497725 2.379970 -1.442269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094264 0.000000 3 H 1.102262 1.848138 0.000000 4 C 1.331156 2.155187 2.113001 0.000000 5 H 2.102606 3.103815 2.432830 1.102057 0.000000 6 H 2.162936 2.604010 3.125686 1.097897 1.855061 7 C 2.464424 2.586464 2.348858 3.187194 3.473484 8 H 2.717764 2.440017 2.961705 3.421954 3.956872 9 H 2.906442 2.970141 2.419363 3.879511 4.132616 10 C 2.472654 3.055568 2.382981 2.656617 2.556657 11 H 2.824354 3.634639 2.380145 2.945415 2.497562 12 C 2.971298 3.520817 3.329091 2.533258 2.388949 13 H 3.960866 4.599246 4.205522 3.359766 2.911226 14 C 2.962408 3.216864 3.701759 2.410309 2.721854 15 H 2.513222 2.414450 3.395402 2.340747 3.045221 16 H 3.891498 4.114694 4.703335 3.110920 3.344431 6 7 8 9 10 6 H 0.000000 7 C 3.922425 0.000000 8 H 3.897307 1.092539 0.000000 9 H 4.729247 1.097398 1.848594 0.000000 10 C 3.445993 1.335778 2.132279 2.133891 0.000000 11 H 3.891756 2.133017 3.113366 2.504287 1.102669 12 C 2.911735 2.451166 2.727185 3.460588 1.457279 13 H 3.677261 3.327311 3.692536 4.253565 2.183582 14 C 2.295019 2.967157 2.764361 4.046114 2.449034 15 H 2.185192 2.739448 2.247322 3.743973 2.703818 16 H 2.652627 4.044665 3.762334 5.131361 3.466650 11 12 13 14 15 11 H 0.000000 12 C 2.171087 0.000000 13 H 2.539350 1.102373 0.000000 14 C 3.315386 1.334954 2.122083 0.000000 15 H 3.662183 2.126739 3.107547 1.104063 0.000000 16 H 4.251992 2.146965 2.510821 1.095644 1.856101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768007 1.449143 0.120176 2 1 0 -1.017603 1.547456 1.181048 3 1 0 -1.625815 1.220907 -0.533320 4 6 0 0.460481 1.522237 -0.387219 5 1 0 0.641151 1.166618 -1.414556 6 1 0 1.358903 1.840469 0.157706 7 6 0 -1.430917 -0.900600 0.455799 8 1 0 -1.099986 -0.870670 1.496583 9 1 0 -2.518046 -0.863534 0.310686 10 6 0 -0.574891 -0.917516 -0.569499 11 1 0 -0.913065 -0.778659 -1.609805 12 6 0 0.869620 -0.977763 -0.386691 13 1 0 1.426665 -1.617829 -1.090425 14 6 0 1.487299 -0.398477 0.645299 15 1 0 0.915049 0.122320 1.432862 16 1 0 2.571238 -0.429226 0.802033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0273779 3.9591934 2.5569427 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 142.6394123899 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.005633 0.001632 -0.010798 Ang= 1.41 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) = 0.110485377407 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.007145821 -0.004697344 0.016230634 2 1 0.005333819 -0.000006067 0.005768018 3 1 0.004244979 -0.002917120 0.005010074 4 6 0.003938261 -0.002221148 0.017872598 5 1 0.003662414 0.001918591 0.011260050 6 1 0.002102151 -0.002053828 0.004047008 7 6 -0.006916028 -0.006501386 -0.006344416 8 1 0.000422011 0.000197274 -0.006760614 9 1 -0.000394394 -0.000327062 -0.000195514 10 6 -0.008092970 0.007702708 -0.009436000 11 1 -0.005055967 -0.000011394 -0.005444713 12 6 -0.010137211 -0.000288531 -0.018743960 13 1 -0.001311815 -0.000136311 0.006545702 14 6 0.005060504 0.004106943 -0.015944084 15 1 0.001451160 0.004290813 -0.004180201 16 1 -0.001452734 0.000943863 0.000315418 ------------------------------------------------------------------- Cartesian Forces: Max 0.018743960 RMS 0.006832643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016930888 RMS 0.003588179 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00306 0.00521 0.00765 0.01057 0.01101 Eigenvalues --- 0.01413 0.01539 0.01627 0.01761 0.01842 Eigenvalues --- 0.02036 0.02184 0.02372 0.02521 0.02723 Eigenvalues --- 0.03200 0.04233 0.04364 0.04394 0.05144 Eigenvalues --- 0.06219 0.07568 0.08099 0.08390 0.08841 Eigenvalues --- 0.09759 0.10865 0.11385 0.27206 0.28959 Eigenvalues --- 0.29841 0.31187 0.32601 0.34180 0.35467 Eigenvalues --- 0.35544 0.36638 0.37160 0.41943 0.62563 Eigenvalues --- 0.71573 0.78296 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 D47 1 0.65250 -0.25658 -0.24584 -0.22697 -0.21623 D48 D45 A17 D36 D43 1 -0.16886 -0.15812 -0.15459 -0.15183 -0.14890 RFO step: Lambda0=3.120612317D-03 Lambda=-1.73707011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.03083348 RMS(Int)= 0.00540682 Iteration 2 RMS(Cart)= 0.00455200 RMS(Int)= 0.00022746 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00022733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06786 0.00189 0.00000 0.00120 0.00099 2.06885 R2 2.08297 0.00167 0.00000 0.00006 0.00006 2.08303 R3 2.51552 0.00323 0.00000 0.00077 0.00077 2.51629 R4 4.61096 0.01341 0.00000 -0.26252 -0.26266 4.34831 R5 4.50318 0.01693 0.00000 0.04424 0.04433 4.54751 R6 2.08259 0.00235 0.00000 0.00042 0.00022 2.08280 R7 2.07472 -0.00028 0.00000 -0.00018 -0.00021 2.07452 R8 4.55482 0.01371 0.00000 -0.00870 -0.00863 4.54620 R9 4.51446 0.01519 0.00000 -0.00634 -0.00633 4.50813 R10 4.12941 0.00763 0.00000 0.05261 0.05261 4.18202 R11 2.06460 0.00373 0.00000 0.00280 0.00305 2.06765 R12 2.07378 0.00039 0.00000 -0.00007 -0.00007 2.07371 R13 2.52425 0.00499 0.00000 0.00150 0.00161 2.52587 R14 2.08374 0.00019 0.00000 -0.00006 -0.00006 2.08368 R15 2.75386 0.00279 0.00000 -0.00311 -0.00323 2.75063 R16 2.08318 0.00007 0.00000 0.00000 0.00000 2.08319 R17 2.52270 0.00890 0.00000 0.00146 0.00146 2.52415 R18 2.08638 -0.00050 0.00000 -0.00093 -0.00082 2.08556 R19 2.07047 0.00046 0.00000 -0.00003 -0.00003 2.07044 A1 1.99970 -0.00065 0.00000 0.00231 0.00262 2.00231 A2 2.18353 0.00132 0.00000 0.00086 0.00101 2.18454 A3 2.09855 -0.00088 0.00000 -0.00362 -0.00412 2.09443 A4 1.61484 0.00150 0.00000 0.03278 0.03206 1.64691 A5 1.42185 0.00457 0.00000 -0.00315 -0.00355 1.41830 A6 2.08163 -0.00055 0.00000 -0.00379 -0.00413 2.07749 A7 2.19189 0.00046 0.00000 0.00210 0.00233 2.19423 A8 1.75800 0.00055 0.00000 0.00073 0.00082 1.75882 A9 2.00652 -0.00004 0.00000 0.00206 0.00216 2.00867 A10 1.64321 -0.00183 0.00000 0.00400 0.00410 1.64731 A11 1.23423 -0.00006 0.00000 0.00062 0.00055 1.23478 A12 1.47489 0.00258 0.00000 -0.00482 -0.00488 1.47001 A13 1.46612 0.00234 0.00000 0.00197 0.00205 1.46817 A14 2.00988 0.00045 0.00000 -0.00059 -0.00077 2.00911 A15 2.13820 -0.00085 0.00000 0.00140 0.00176 2.13996 A16 2.13386 0.00027 0.00000 -0.00123 -0.00144 2.13242 A17 1.48488 0.00398 0.00000 0.06553 0.06600 1.55088 A18 1.26019 0.00057 0.00000 -0.01945 -0.01937 1.24082 A19 1.33468 0.00329 0.00000 0.05101 0.05125 1.38593 A20 2.06274 -0.00419 0.00000 -0.03133 -0.03136 2.03139 A21 2.12471 -0.00093 0.00000 -0.00450 -0.00452 2.12019 A22 2.14060 0.00159 0.00000 0.00630 0.00580 2.14640 A23 2.01258 -0.00057 0.00000 -0.00112 -0.00063 2.01196 A24 1.38383 0.00276 0.00000 0.03223 0.03220 1.41603 A25 1.87009 -0.00001 0.00000 -0.04683 -0.04704 1.82305 A26 1.55815 -0.00327 0.00000 0.00200 0.00206 1.56021 A27 2.03176 -0.00235 0.00000 0.00037 0.00097 2.03273 A28 2.13848 0.00163 0.00000 0.00186 0.00122 2.13970 A29 2.10790 0.00082 0.00000 -0.00091 -0.00096 2.10694 A30 1.38729 0.00198 0.00000 -0.00342 -0.00352 1.38377 A31 1.27539 -0.00048 0.00000 0.02830 0.02845 1.30385 A32 2.10030 -0.00157 0.00000 -0.03307 -0.03315 2.06715 A33 2.11334 0.00124 0.00000 -0.00013 -0.00033 2.11300 A34 2.16056 -0.00043 0.00000 -0.00074 -0.00102 2.15954 A35 2.00862 -0.00080 0.00000 0.00116 0.00161 2.01023 A36 1.41957 0.00282 0.00000 -0.02672 -0.02667 1.39290 D1 1.37907 -0.00359 0.00000 0.01170 0.01160 1.39067 D2 -1.70523 0.00068 0.00000 0.02087 0.02092 -1.68431 D3 -1.86135 0.00371 0.00000 0.02950 0.02972 -1.83162 D4 1.22600 -0.00026 0.00000 0.02097 0.02109 1.24710 D5 2.87787 -0.00233 0.00000 -0.01116 -0.01117 2.86670 D6 -0.17400 -0.00063 0.00000 -0.01644 -0.01649 -0.19049 D7 1.11532 -0.00033 0.00000 -0.01520 -0.01527 1.10006 D8 -0.20342 0.00216 0.00000 -0.00170 -0.00160 -0.20502 D9 3.02789 0.00385 0.00000 -0.00698 -0.00692 3.02097 D10 -1.96596 0.00416 0.00000 -0.00574 -0.00570 -1.97166 D11 -0.54110 -0.00095 0.00000 -0.01022 -0.01078 -0.55189 D12 1.56621 0.00142 0.00000 -0.03629 -0.03586 1.53035 D13 -2.44456 -0.00209 0.00000 -0.06211 -0.06162 -2.50618 D14 -0.49477 -0.00096 0.00000 -0.03742 -0.03766 -0.53243 D15 -1.48060 0.00116 0.00000 -0.00026 -0.00033 -1.48093 D16 1.58053 -0.00033 0.00000 0.00452 0.00449 1.58502 D17 0.34760 0.00059 0.00000 0.00214 0.00214 0.34974 D18 1.06445 0.00208 0.00000 0.00248 0.00263 1.06708 D19 -1.99082 0.00373 0.00000 -0.00234 -0.00222 -1.99304 D20 -0.49845 0.00158 0.00000 0.00185 0.00201 -0.49643 D21 1.44395 -0.00200 0.00000 -0.00594 -0.00625 1.43769 D22 -0.77710 -0.00260 0.00000 0.00556 0.00521 -0.77189 D23 -2.68991 -0.00160 0.00000 -0.01409 -0.01405 -2.70397 D24 -0.66511 -0.00106 0.00000 -0.00321 -0.00322 -0.66833 D25 -2.88616 -0.00166 0.00000 0.00830 0.00824 -2.87791 D26 1.48421 -0.00066 0.00000 -0.01136 -0.01102 1.47320 D27 -2.67260 -0.00167 0.00000 -0.00393 -0.00402 -2.67662 D28 1.38954 -0.00227 0.00000 0.00757 0.00744 1.39697 D29 -0.52327 -0.00127 0.00000 -0.01209 -0.01182 -0.53510 D30 1.49229 0.00105 0.00000 -0.00546 -0.00569 1.48661 D31 -2.79173 -0.00071 0.00000 0.00622 0.00558 -2.78615 D32 -0.66045 -0.00100 0.00000 -0.00240 -0.00240 -0.66286 D33 1.48691 -0.00115 0.00000 -0.00675 -0.00678 1.48013 D34 -1.59226 0.00031 0.00000 0.00683 0.00654 -1.58572 D35 1.49667 -0.00225 0.00000 -0.00203 -0.00222 1.49444 D36 -1.89896 0.00655 0.00000 0.06494 0.06490 -1.83406 D37 -2.96062 0.00085 0.00000 0.00886 0.00862 -2.95200 D38 0.06542 0.00175 0.00000 0.01623 0.01591 0.08134 D39 1.18625 0.00381 0.00000 0.05548 0.05555 1.24180 D40 0.12460 -0.00189 0.00000 -0.00060 -0.00073 0.12386 D41 -3.13255 -0.00099 0.00000 0.00677 0.00657 -3.12598 D42 -0.51587 0.00266 0.00000 0.02757 0.02742 -0.48845 D43 -2.33015 0.00122 0.00000 0.06502 0.06494 -2.26521 D44 0.91859 0.00008 0.00000 0.05108 0.05104 0.96963 D45 -2.01813 0.00368 0.00000 0.06845 0.06833 -1.94980 D46 2.45077 0.00224 0.00000 0.10589 0.10585 2.55662 D47 -0.58367 0.00110 0.00000 0.09195 0.09194 -0.49172 D48 1.01478 0.00449 0.00000 0.07513 0.07493 1.08971 D49 -0.79950 0.00305 0.00000 0.11258 0.11246 -0.68704 D50 2.44924 0.00191 0.00000 0.09864 0.09855 2.54779 D51 0.28794 -0.00021 0.00000 0.00159 0.00156 0.28950 D52 1.38340 0.00006 0.00000 0.03518 0.03525 1.41865 D53 -1.79949 0.00045 0.00000 0.04416 0.04422 -1.75527 D54 -1.05227 -0.00110 0.00000 -0.03801 -0.03812 -1.09039 D55 0.04318 -0.00083 0.00000 -0.00443 -0.00443 0.03876 D56 -3.13970 -0.00044 0.00000 0.00456 0.00454 -3.13516 D57 2.20103 -0.00210 0.00000 -0.05263 -0.05272 2.14831 D58 -2.98669 -0.00183 0.00000 -0.01905 -0.01903 -3.00573 D59 0.11361 -0.00145 0.00000 -0.01006 -0.01007 0.10354 D60 -0.49139 0.00152 0.00000 0.00383 0.00362 -0.48777 D61 -1.64391 0.00005 0.00000 -0.01425 -0.01424 -1.65815 D62 1.53557 -0.00030 0.00000 -0.02246 -0.02242 1.51315 Item Value Threshold Converged? Maximum Force 0.016931 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.165228 0.001800 NO RMS Displacement 0.032643 0.001200 NO Predicted change in Energy=-5.151137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567047 -0.932177 0.591042 2 1 0 -0.720743 -1.367940 0.050262 3 1 0 -2.376895 -1.641295 0.828411 4 6 0 -1.700162 0.357046 0.896403 5 1 0 -2.689188 0.734775 1.202886 6 1 0 -0.918440 1.122021 0.802268 7 6 0 -2.728963 -1.468175 -1.482251 8 1 0 -1.774318 -1.315873 -1.994728 9 1 0 -3.029961 -2.516356 -1.360107 10 6 0 -3.443643 -0.458668 -0.975583 11 1 0 -4.306620 -0.639569 -0.313500 12 6 0 -3.070944 0.938366 -1.143152 13 1 0 -3.899074 1.661319 -1.225436 14 6 0 -1.804065 1.331192 -1.300833 15 1 0 -0.981575 0.596743 -1.346592 16 1 0 -1.502115 2.377332 -1.422577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094790 0.000000 3 H 1.102291 1.850157 0.000000 4 C 1.331563 2.156570 2.110913 0.000000 5 H 2.100543 3.102375 2.425586 1.102172 0.000000 6 H 2.164495 2.608545 3.124690 1.097788 1.856342 7 C 2.436367 2.528160 2.343733 3.169835 3.473403 8 H 2.622287 2.301025 2.905015 3.341077 3.907285 9 H 2.908044 2.939471 2.445780 3.888013 4.153904 10 C 2.490006 3.048495 2.406439 2.685041 2.596003 11 H 2.899840 3.677141 2.455861 3.041501 2.608512 12 C 2.961091 3.502390 3.320153 2.525225 2.385599 13 H 3.932449 4.572265 4.176431 3.322430 2.866890 14 C 2.959426 3.206924 3.701013 2.405744 2.721721 15 H 2.536690 2.424709 3.418533 2.367457 3.071618 16 H 3.874497 4.099618 4.688449 3.081955 3.316654 6 7 8 9 10 6 H 0.000000 7 C 3.899505 0.000000 8 H 3.807760 1.094155 0.000000 9 H 4.729924 1.097362 1.849471 0.000000 10 C 3.469291 1.336632 2.135440 2.133793 0.000000 11 H 3.978430 2.131095 3.113915 2.499515 1.102637 12 C 2.907174 2.454257 2.736423 3.461770 1.455571 13 H 3.645079 3.350946 3.737655 4.269246 2.182702 14 C 2.291532 2.953778 2.736663 4.038559 2.449000 15 H 2.213030 2.708441 2.169474 3.726587 2.704315 16 H 2.620385 4.036910 3.747161 5.127027 3.465867 11 12 13 14 15 11 H 0.000000 12 C 2.169123 0.000000 13 H 2.508347 1.102375 0.000000 14 C 3.334893 1.335724 2.122200 0.000000 15 H 3.694817 2.126866 3.108022 1.103630 0.000000 16 H 4.265794 2.147074 2.509373 1.095630 1.856673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742072 1.458830 0.095118 2 1 0 -1.007048 1.549367 1.153491 3 1 0 -1.590852 1.249835 -0.576403 4 6 0 0.495932 1.509624 -0.392557 5 1 0 0.681797 1.152037 -1.418408 6 1 0 1.392077 1.813366 0.164043 7 6 0 -1.445788 -0.843881 0.466858 8 1 0 -1.113366 -0.722594 1.502214 9 1 0 -2.533189 -0.820982 0.321127 10 6 0 -0.592194 -0.939518 -0.557259 11 1 0 -0.938549 -0.883863 -1.602605 12 6 0 0.852002 -0.990352 -0.382898 13 1 0 1.413157 -1.602545 -1.107850 14 6 0 1.471806 -0.423394 0.655639 15 1 0 0.900485 0.082749 1.452766 16 1 0 2.557368 -0.445228 0.802216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0281827 3.9703772 2.5659469 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 142.6922690187 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.006776 0.001599 0.009421 Ang= 1.34 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) = 0.109996161713 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0051 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 0.006976805 -0.004127390 0.016105119 2 1 0.005940032 -0.000019225 0.006985580 3 1 0.004089232 -0.002914968 0.004621242 4 6 0.004089050 -0.002321693 0.017220006 5 1 0.003841704 0.002036488 0.011035556 6 1 0.002089436 -0.002128752 0.003731085 7 6 -0.006807618 -0.006237213 -0.006801839 8 1 -0.000599146 -0.000052686 -0.007469429 9 1 -0.000330552 -0.000334856 -0.000147840 10 6 -0.008318397 0.007293090 -0.008853529 11 1 -0.004393785 -0.000047053 -0.005384601 12 6 -0.010300537 -0.000094417 -0.018120016 13 1 -0.001048421 -0.000461096 0.005831386 14 6 0.004578372 0.004292426 -0.015071015 15 1 0.001547082 0.004245137 -0.003814291 16 1 -0.001353259 0.000872208 0.000132586 ------------------------------------------------------------------- Cartesian Forces: Max 0.018120016 RMS 0.006690677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016649269 RMS 0.003548984 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00350 0.00522 0.00768 0.01057 0.01102 Eigenvalues --- 0.01417 0.01541 0.01627 0.01762 0.01848 Eigenvalues --- 0.02042 0.02185 0.02377 0.02522 0.02728 Eigenvalues --- 0.03206 0.04241 0.04372 0.04415 0.05162 Eigenvalues --- 0.06250 0.07637 0.08149 0.08450 0.08872 Eigenvalues --- 0.09770 0.10939 0.11417 0.27260 0.28989 Eigenvalues --- 0.29893 0.31198 0.32618 0.34188 0.35469 Eigenvalues --- 0.35566 0.36640 0.37174 0.42099 0.62654 Eigenvalues --- 0.71680 0.78394 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 D47 1 0.57983 -0.28350 -0.26312 -0.24531 -0.22493 D48 D45 D43 A17 D13 1 -0.19143 -0.17105 -0.16246 -0.15476 0.15419 RFO step: Lambda0=3.506176454D-03 Lambda=-1.70417789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.012 Iteration 1 RMS(Cart)= 0.03446258 RMS(Int)= 0.00466205 Iteration 2 RMS(Cart)= 0.00396364 RMS(Int)= 0.00028643 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00028637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 0.00202 0.00000 0.00075 0.00047 2.06933 R2 2.08303 0.00168 0.00000 0.00008 0.00006 2.08309 R3 2.51629 0.00302 0.00000 0.00105 0.00111 2.51740 R4 4.34831 0.01438 0.00000 -0.25334 -0.25339 4.09491 R5 4.54751 0.01665 0.00000 0.03697 0.03697 4.58448 R6 2.08280 0.00218 0.00000 0.00021 -0.00001 2.08279 R7 2.07452 -0.00032 0.00000 -0.00002 -0.00002 2.07450 R8 4.54620 0.01336 0.00000 -0.02369 -0.02363 4.52256 R9 4.50813 0.01485 0.00000 -0.02552 -0.02546 4.48267 R10 4.18202 0.00725 0.00000 0.05765 0.05761 4.23963 R11 2.06765 0.00373 0.00000 0.00298 0.00331 2.07096 R12 2.07371 0.00039 0.00000 0.00005 0.00005 2.07377 R13 2.52587 0.00474 0.00000 0.00158 0.00174 2.52761 R14 2.08368 0.00021 0.00000 0.00012 0.00012 2.08380 R15 2.75063 0.00303 0.00000 -0.00384 -0.00402 2.74661 R16 2.08319 0.00005 0.00000 0.00009 0.00009 2.08328 R17 2.52415 0.00886 0.00000 0.00202 0.00199 2.52614 R18 2.08556 -0.00051 0.00000 -0.00060 -0.00046 2.08510 R19 2.07044 0.00045 0.00000 -0.00001 -0.00001 2.07043 A1 2.00231 -0.00075 0.00000 0.00303 0.00331 2.00562 A2 2.18454 0.00139 0.00000 0.00064 0.00090 2.18544 A3 2.09443 -0.00087 0.00000 -0.00388 -0.00443 2.08999 A4 1.64691 0.00113 0.00000 0.02326 0.02237 1.66928 A5 1.41830 0.00456 0.00000 0.00086 0.00029 1.41859 A6 2.07749 -0.00055 0.00000 -0.00276 -0.00320 2.07429 A7 2.19423 0.00049 0.00000 0.00177 0.00204 2.19627 A8 1.75882 0.00064 0.00000 0.00431 0.00437 1.76319 A9 2.00867 -0.00005 0.00000 0.00163 0.00176 2.01044 A10 1.64731 -0.00183 0.00000 -0.00259 -0.00245 1.64486 A11 1.23478 -0.00006 0.00000 0.00649 0.00642 1.24120 A12 1.47001 0.00259 0.00000 -0.00051 -0.00063 1.46938 A13 1.46817 0.00230 0.00000 -0.00140 -0.00131 1.46685 A14 2.00911 0.00045 0.00000 -0.00159 -0.00175 2.00736 A15 2.13996 -0.00086 0.00000 0.00351 0.00385 2.14381 A16 2.13242 0.00027 0.00000 -0.00222 -0.00240 2.13002 A17 1.55088 0.00387 0.00000 0.06844 0.06908 1.61996 A18 1.24082 0.00071 0.00000 -0.02041 -0.02028 1.22054 A19 1.38593 0.00323 0.00000 0.05909 0.05938 1.44530 A20 2.03139 -0.00415 0.00000 -0.03645 -0.03643 1.99496 A21 2.12019 -0.00103 0.00000 -0.00572 -0.00573 2.11447 A22 2.14640 0.00157 0.00000 0.00745 0.00677 2.15317 A23 2.01196 -0.00046 0.00000 -0.00083 -0.00020 2.01175 A24 1.41603 0.00269 0.00000 0.04069 0.04060 1.45663 A25 1.82305 0.00013 0.00000 -0.05372 -0.05397 1.76908 A26 1.56021 -0.00330 0.00000 -0.00229 -0.00222 1.55799 A27 2.03273 -0.00229 0.00000 0.00097 0.00179 2.03452 A28 2.13970 0.00166 0.00000 0.00239 0.00160 2.14130 A29 2.10694 0.00071 0.00000 -0.00194 -0.00211 2.10483 A30 1.38377 0.00197 0.00000 -0.00186 -0.00198 1.38179 A31 1.30385 -0.00053 0.00000 0.03410 0.03430 1.33814 A32 2.06715 -0.00146 0.00000 -0.03944 -0.03952 2.02763 A33 2.11300 0.00120 0.00000 0.00002 -0.00031 2.11269 A34 2.15954 -0.00035 0.00000 -0.00141 -0.00174 2.15780 A35 2.01023 -0.00084 0.00000 0.00158 0.00221 2.01244 A36 1.39290 0.00279 0.00000 -0.02944 -0.02937 1.36354 D1 1.39067 -0.00373 0.00000 0.01205 0.01195 1.40262 D2 -1.68431 0.00048 0.00000 0.01593 0.01603 -1.66828 D3 -1.83162 0.00354 0.00000 0.02305 0.02337 -1.80825 D4 1.24710 -0.00034 0.00000 0.01955 0.01973 1.26683 D5 2.86670 -0.00219 0.00000 -0.00377 -0.00385 2.86286 D6 -0.19049 -0.00062 0.00000 -0.01343 -0.01353 -0.20403 D7 1.10006 -0.00025 0.00000 -0.00247 -0.00260 1.09746 D8 -0.20502 0.00221 0.00000 0.00004 0.00013 -0.20489 D9 3.02097 0.00379 0.00000 -0.00962 -0.00956 3.01141 D10 -1.97166 0.00416 0.00000 0.00135 0.00138 -1.97028 D11 -0.55189 -0.00092 0.00000 -0.01380 -0.01434 -0.56623 D12 1.53035 0.00169 0.00000 -0.03723 -0.03677 1.49358 D13 -2.50618 -0.00179 0.00000 -0.06826 -0.06766 -2.57384 D14 -0.53243 -0.00086 0.00000 -0.04233 -0.04262 -0.57505 D15 -1.48093 0.00109 0.00000 0.00346 0.00340 -1.47753 D16 1.58502 -0.00029 0.00000 0.01215 0.01212 1.59714 D17 0.34974 0.00062 0.00000 0.00632 0.00631 0.35605 D18 1.06708 0.00210 0.00000 0.01177 0.01194 1.07902 D19 -1.99304 0.00365 0.00000 0.00264 0.00278 -1.99026 D20 -0.49643 0.00150 0.00000 0.00220 0.00243 -0.49400 D21 1.43769 -0.00201 0.00000 -0.01149 -0.01187 1.42583 D22 -0.77189 -0.00264 0.00000 0.00256 0.00207 -0.76982 D23 -2.70397 -0.00156 0.00000 -0.01892 -0.01888 -2.72285 D24 -0.66833 -0.00109 0.00000 -0.00881 -0.00876 -0.67709 D25 -2.87791 -0.00172 0.00000 0.00525 0.00517 -2.87274 D26 1.47320 -0.00064 0.00000 -0.01624 -0.01578 1.45741 D27 -2.67662 -0.00168 0.00000 -0.01093 -0.01098 -2.68760 D28 1.39697 -0.00231 0.00000 0.00313 0.00296 1.39993 D29 -0.53510 -0.00123 0.00000 -0.01836 -0.01800 -0.55310 D30 1.48661 0.00100 0.00000 -0.01078 -0.01109 1.47552 D31 -2.78615 -0.00080 0.00000 0.00157 0.00062 -2.78553 D32 -0.66286 -0.00102 0.00000 -0.00900 -0.00894 -0.67180 D33 1.48013 -0.00114 0.00000 -0.01557 -0.01564 1.46449 D34 -1.58572 0.00013 0.00000 0.00456 0.00418 -1.58154 D35 1.49444 -0.00235 0.00000 -0.00075 -0.00104 1.49341 D36 -1.83406 0.00633 0.00000 0.06649 0.06644 -1.76762 D37 -2.95200 0.00066 0.00000 -0.00016 -0.00039 -2.95239 D38 0.08134 0.00155 0.00000 0.01024 0.00986 0.09119 D39 1.24180 0.00368 0.00000 0.06085 0.06091 1.30271 D40 0.12386 -0.00199 0.00000 -0.00579 -0.00592 0.11794 D41 -3.12598 -0.00110 0.00000 0.00460 0.00432 -3.12166 D42 -0.48845 0.00247 0.00000 0.03145 0.03127 -0.45718 D43 -2.26521 0.00092 0.00000 0.07222 0.07213 -2.19308 D44 0.96963 -0.00013 0.00000 0.05504 0.05497 1.02460 D45 -1.94980 0.00339 0.00000 0.07592 0.07586 -1.87395 D46 2.55662 0.00184 0.00000 0.11669 0.11672 2.67334 D47 -0.49172 0.00079 0.00000 0.09951 0.09956 -0.39216 D48 1.08971 0.00418 0.00000 0.08540 0.08520 1.17491 D49 -0.68704 0.00264 0.00000 0.12616 0.12606 -0.56099 D50 2.54779 0.00158 0.00000 0.10899 0.10890 2.65669 D51 0.28950 -0.00021 0.00000 0.00511 0.00507 0.29457 D52 1.41865 0.00002 0.00000 0.04693 0.04701 1.46566 D53 -1.75527 0.00032 0.00000 0.05420 0.05424 -1.70103 D54 -1.09039 -0.00103 0.00000 -0.04169 -0.04175 -1.13214 D55 0.03876 -0.00081 0.00000 0.00013 0.00018 0.03894 D56 -3.13516 -0.00051 0.00000 0.00741 0.00742 -3.12775 D57 2.14831 -0.00198 0.00000 -0.05974 -0.05980 2.08852 D58 -3.00573 -0.00175 0.00000 -0.01792 -0.01786 -3.02359 D59 0.10354 -0.00145 0.00000 -0.01065 -0.01063 0.09291 D60 -0.48777 0.00149 0.00000 0.00302 0.00277 -0.48500 D61 -1.65815 0.00001 0.00000 -0.02083 -0.02077 -1.67892 D62 1.51315 -0.00026 0.00000 -0.02746 -0.02736 1.48578 Item Value Threshold Converged? Maximum Force 0.016649 0.000450 NO RMS Force 0.003549 0.000300 NO Maximum Displacement 0.178241 0.001800 NO RMS Displacement 0.035831 0.001200 NO Predicted change in Energy= 1.781038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569790 -0.928013 0.585369 2 1 0 -0.739592 -1.379090 0.031820 3 1 0 -2.386804 -1.621458 0.843703 4 6 0 -1.682427 0.365850 0.881774 5 1 0 -2.663115 0.754975 1.200528 6 1 0 -0.891917 1.120357 0.777250 7 6 0 -2.711241 -1.472124 -1.462827 8 1 0 -1.717673 -1.324499 -1.901049 9 1 0 -3.026672 -2.519125 -1.370307 10 6 0 -3.456811 -0.462821 -0.999700 11 1 0 -4.367870 -0.651491 -0.407822 12 6 0 -3.078738 0.934714 -1.127979 13 1 0 -3.901337 1.668440 -1.145750 14 6 0 -1.813244 1.326825 -1.306148 15 1 0 -0.997115 0.590242 -1.400195 16 1 0 -1.509409 2.375960 -1.392155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095041 0.000000 3 H 1.102322 1.852350 0.000000 4 C 1.332150 2.157817 2.108788 0.000000 5 H 2.099102 3.101620 2.418906 1.102166 0.000000 6 H 2.166137 2.612681 3.123564 1.097776 1.857366 7 C 2.407088 2.475889 2.334017 3.151786 3.472138 8 H 2.522170 2.166934 2.840701 3.256167 3.851993 9 H 2.911839 2.914854 2.473272 3.898966 4.178647 10 C 2.507927 3.047435 2.426003 2.715709 2.637041 11 H 2.981969 3.726538 2.536093 3.147958 2.733336 12 C 2.946564 3.488614 3.301563 2.512448 2.372129 13 H 3.895440 4.546509 4.132210 3.275844 2.805822 14 C 2.953202 3.203883 3.693670 2.393238 2.707899 15 H 2.564277 2.448521 3.443534 2.393196 3.092968 16 H 3.851036 4.089098 4.663500 3.039939 3.268124 6 7 8 9 10 6 H 0.000000 7 C 3.879283 0.000000 8 H 3.719204 1.095905 0.000000 9 H 4.734449 1.097391 1.849944 0.000000 10 C 3.498955 1.337555 2.139981 2.133250 0.000000 11 H 4.077510 2.128589 3.115479 2.492638 1.102699 12 C 2.906294 2.457651 2.748487 3.462721 1.453444 13 H 3.613161 3.373427 3.781078 4.283826 2.182019 14 C 2.287362 2.943647 2.718926 4.033342 2.449093 15 H 2.243514 2.682444 2.106251 3.713241 2.705447 16 H 2.581502 4.032015 3.741089 5.124882 3.464833 11 12 13 14 15 11 H 0.000000 12 C 2.167149 0.000000 13 H 2.478764 1.102424 0.000000 14 C 3.353630 1.336776 2.121924 0.000000 15 H 3.726754 2.127420 3.108337 1.103389 0.000000 16 H 4.278454 2.147038 2.506515 1.095626 1.857767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664420 1.490152 0.063964 2 1 0 -0.947255 1.596273 1.116511 3 1 0 -1.505655 1.321872 -0.628222 4 6 0 0.585010 1.473656 -0.397854 5 1 0 0.769812 1.101099 -1.418549 6 1 0 1.484464 1.740669 0.172058 7 6 0 -1.487557 -0.733784 0.477033 8 1 0 -1.147991 -0.527290 1.498338 9 1 0 -2.574481 -0.691287 0.331922 10 6 0 -0.643669 -0.944081 -0.539176 11 1 0 -1.002177 -0.973656 -1.581549 12 6 0 0.798093 -1.029648 -0.376382 13 1 0 1.343908 -1.629431 -1.123165 14 6 0 1.440093 -0.492332 0.665777 15 1 0 0.887210 0.014654 1.474944 16 1 0 2.526863 -0.536681 0.797546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0318498 3.9889177 2.5741127 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 142.7706579466 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.008503 0.001852 0.026501 Ang= 3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110222967520 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0051 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 0.007053862 -0.003450238 0.017038891 2 1 0.006786652 -0.000062500 0.008286008 3 1 0.004020185 -0.003030303 0.004372623 4 6 0.004633739 -0.002598229 0.017193951 5 1 0.003955311 0.002170770 0.010996642 6 1 0.002064503 -0.002240872 0.003415366 7 6 -0.007044111 -0.006113048 -0.007720010 8 1 -0.001718810 -0.000261894 -0.008608076 9 1 -0.000257918 -0.000357194 -0.000079169 10 6 -0.008822446 0.006809987 -0.008817798 11 1 -0.003679611 -0.000032253 -0.005191582 12 6 -0.010468005 0.000353895 -0.017612175 13 1 -0.000865294 -0.000821784 0.004998303 14 6 0.004023587 0.004456116 -0.014661824 15 1 0.001543121 0.004387156 -0.003498183 16 1 -0.001224766 0.000790392 -0.000112967 ------------------------------------------------------------------- Cartesian Forces: Max 0.017612175 RMS 0.006765325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016900067 RMS 0.003623432 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00392 0.00525 0.00776 0.01057 0.01107 Eigenvalues --- 0.01419 0.01543 0.01627 0.01763 0.01852 Eigenvalues --- 0.02048 0.02186 0.02381 0.02523 0.02733 Eigenvalues --- 0.03215 0.04250 0.04381 0.04429 0.05186 Eigenvalues --- 0.06285 0.07709 0.08216 0.08527 0.08907 Eigenvalues --- 0.09770 0.10990 0.11441 0.27335 0.29019 Eigenvalues --- 0.29946 0.31213 0.32633 0.34193 0.35463 Eigenvalues --- 0.35576 0.36643 0.37177 0.42263 0.62783 Eigenvalues --- 0.71779 0.78493 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 D47 1 0.45375 -0.30497 -0.27897 -0.25482 -0.22882 D48 D43 D45 D13 R10 1 -0.20233 -0.19250 -0.17633 0.16759 -0.15392 RFO step: Lambda0=3.919951015D-03 Lambda=-1.75074974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.04251907 RMS(Int)= 0.00272661 Iteration 2 RMS(Cart)= 0.00249737 RMS(Int)= 0.00042536 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00042535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06933 0.00233 0.00000 0.00062 0.00035 2.06968 R2 2.08309 0.00178 0.00000 0.00027 0.00042 2.08351 R3 2.51740 0.00279 0.00000 0.00138 0.00150 2.51890 R4 4.09491 0.01602 0.00000 -0.22689 -0.22682 3.86809 R5 4.58448 0.01690 0.00000 0.02669 0.02656 4.61104 R6 2.08279 0.00217 0.00000 0.00021 -0.00006 2.08273 R7 2.07450 -0.00039 0.00000 -0.00023 -0.00014 2.07436 R8 4.52256 0.01343 0.00000 -0.03526 -0.03528 4.48729 R9 4.48267 0.01497 0.00000 -0.05063 -0.05053 4.43215 R10 4.23963 0.00705 0.00000 0.07737 0.07729 4.31692 R11 2.07096 0.00385 0.00000 0.00302 0.00333 2.07429 R12 2.07377 0.00041 0.00000 0.00014 0.00014 2.07391 R13 2.52761 0.00455 0.00000 0.00162 0.00182 2.52943 R14 2.08380 0.00026 0.00000 0.00030 0.00030 2.08410 R15 2.74661 0.00343 0.00000 -0.00493 -0.00520 2.74141 R16 2.08328 0.00002 0.00000 0.00025 0.00025 2.08353 R17 2.52614 0.00884 0.00000 0.00258 0.00247 2.52861 R18 2.08510 -0.00065 0.00000 -0.00094 -0.00074 2.08436 R19 2.07043 0.00043 0.00000 0.00011 0.00011 2.07054 A1 2.00562 -0.00087 0.00000 0.00479 0.00525 2.01087 A2 2.18544 0.00147 0.00000 -0.00015 0.00018 2.18562 A3 2.08999 -0.00086 0.00000 -0.00454 -0.00534 2.08465 A4 1.66928 0.00088 0.00000 0.01218 0.01112 1.68040 A5 1.41859 0.00465 0.00000 0.00816 0.00719 1.42578 A6 2.07429 -0.00058 0.00000 -0.00163 -0.00231 2.07198 A7 2.19627 0.00054 0.00000 0.00123 0.00143 2.19770 A8 1.76319 0.00071 0.00000 0.01124 0.01118 1.77437 A9 2.01044 -0.00004 0.00000 0.00132 0.00169 2.01213 A10 1.64486 -0.00190 0.00000 -0.01647 -0.01622 1.62864 A11 1.24120 -0.00008 0.00000 0.01696 0.01691 1.25811 A12 1.46938 0.00266 0.00000 0.00825 0.00792 1.47731 A13 1.46685 0.00231 0.00000 -0.00409 -0.00410 1.46276 A14 2.00736 0.00049 0.00000 -0.00249 -0.00264 2.00472 A15 2.14381 -0.00098 0.00000 0.00569 0.00604 2.14985 A16 2.13002 0.00033 0.00000 -0.00316 -0.00336 2.12666 A17 1.61996 0.00381 0.00000 0.06578 0.06634 1.68630 A18 1.22054 0.00100 0.00000 -0.01547 -0.01525 1.20529 A19 1.44530 0.00317 0.00000 0.06545 0.06601 1.51131 A20 1.99496 -0.00425 0.00000 -0.04500 -0.04519 1.94977 A21 2.11447 -0.00110 0.00000 -0.00690 -0.00704 2.10743 A22 2.15317 0.00153 0.00000 0.00795 0.00715 2.16032 A23 2.01175 -0.00037 0.00000 0.00006 0.00089 2.01264 A24 1.45663 0.00267 0.00000 0.05695 0.05673 1.51336 A25 1.76908 0.00029 0.00000 -0.07079 -0.07109 1.69800 A26 1.55799 -0.00337 0.00000 -0.00884 -0.00877 1.54921 A27 2.03452 -0.00229 0.00000 0.00158 0.00290 2.03742 A28 2.14130 0.00173 0.00000 0.00223 0.00112 2.14242 A29 2.10483 0.00062 0.00000 -0.00212 -0.00261 2.10222 A30 1.38179 0.00205 0.00000 -0.00009 -0.00035 1.38144 A31 1.33814 -0.00062 0.00000 0.04563 0.04592 1.38407 A32 2.02763 -0.00139 0.00000 -0.05283 -0.05292 1.97471 A33 2.11269 0.00119 0.00000 0.00071 0.00014 2.11283 A34 2.15780 -0.00027 0.00000 -0.00274 -0.00323 2.15457 A35 2.01244 -0.00092 0.00000 0.00217 0.00321 2.01566 A36 1.36354 0.00286 0.00000 -0.03225 -0.03221 1.33133 D1 1.40262 -0.00400 0.00000 0.01779 0.01784 1.42046 D2 -1.66828 0.00038 0.00000 0.01625 0.01660 -1.65168 D3 -1.80825 0.00362 0.00000 0.01831 0.01878 -1.78948 D4 1.26683 -0.00040 0.00000 0.01993 0.02015 1.28698 D5 2.86286 -0.00226 0.00000 0.00597 0.00581 2.86866 D6 -0.20403 -0.00067 0.00000 -0.00954 -0.00966 -0.21368 D7 1.09746 -0.00027 0.00000 0.01920 0.01901 1.11648 D8 -0.20489 0.00231 0.00000 0.00400 0.00411 -0.20078 D9 3.01141 0.00390 0.00000 -0.01151 -0.01135 3.00006 D10 -1.97028 0.00430 0.00000 0.01723 0.01732 -1.95297 D11 -0.56623 -0.00097 0.00000 -0.02751 -0.02802 -0.59425 D12 1.49358 0.00200 0.00000 -0.04664 -0.04612 1.44746 D13 -2.57384 -0.00145 0.00000 -0.08401 -0.08316 -2.65700 D14 -0.57505 -0.00075 0.00000 -0.05825 -0.05848 -0.63353 D15 -1.47753 0.00103 0.00000 0.01063 0.01065 -1.46688 D16 1.59714 -0.00037 0.00000 0.02453 0.02451 1.62166 D17 0.35605 0.00061 0.00000 0.01361 0.01361 0.36966 D18 1.07902 0.00217 0.00000 0.03098 0.03114 1.11016 D19 -1.99026 0.00373 0.00000 0.01607 0.01629 -1.97397 D20 -0.49400 0.00149 0.00000 0.00478 0.00519 -0.48881 D21 1.42583 -0.00206 0.00000 -0.02409 -0.02464 1.40119 D22 -0.76982 -0.00275 0.00000 -0.00635 -0.00723 -0.77705 D23 -2.72285 -0.00153 0.00000 -0.03165 -0.03163 -2.75448 D24 -0.67709 -0.00109 0.00000 -0.02021 -0.02001 -0.69711 D25 -2.87274 -0.00177 0.00000 -0.00247 -0.00260 -2.87535 D26 1.45741 -0.00056 0.00000 -0.02776 -0.02700 1.43041 D27 -2.68760 -0.00170 0.00000 -0.02591 -0.02583 -2.71344 D28 1.39993 -0.00238 0.00000 -0.00817 -0.00843 1.39151 D29 -0.55310 -0.00117 0.00000 -0.03347 -0.03282 -0.58592 D30 1.47552 0.00098 0.00000 -0.02473 -0.02523 1.45029 D31 -2.78553 -0.00092 0.00000 -0.01145 -0.01324 -2.79877 D32 -0.67180 -0.00102 0.00000 -0.02315 -0.02302 -0.69482 D33 1.46449 -0.00111 0.00000 -0.03404 -0.03414 1.43035 D34 -1.58154 -0.00005 0.00000 0.00519 0.00475 -1.57679 D35 1.49341 -0.00256 0.00000 0.00566 0.00523 1.49864 D36 -1.76762 0.00628 0.00000 0.06478 0.06494 -1.70269 D37 -2.95239 0.00055 0.00000 -0.01445 -0.01460 -2.96699 D38 0.09119 0.00142 0.00000 -0.00018 -0.00065 0.09054 D39 1.30271 0.00360 0.00000 0.06534 0.06552 1.36823 D40 0.11794 -0.00213 0.00000 -0.01389 -0.01402 0.10392 D41 -3.12166 -0.00126 0.00000 0.00038 -0.00007 -3.12173 D42 -0.45718 0.00232 0.00000 0.04509 0.04478 -0.41240 D43 -2.19308 0.00062 0.00000 0.09654 0.09633 -2.09675 D44 1.02460 -0.00028 0.00000 0.07136 0.07107 1.09566 D45 -1.87395 0.00306 0.00000 0.08842 0.08852 -1.78542 D46 2.67334 0.00137 0.00000 0.13987 0.14007 2.81341 D47 -0.39216 0.00046 0.00000 0.11469 0.11480 -0.27736 D48 1.17491 0.00384 0.00000 0.10153 0.10134 1.27625 D49 -0.56099 0.00214 0.00000 0.15298 0.15289 -0.40810 D50 2.65669 0.00124 0.00000 0.12780 0.12763 2.78432 D51 0.29457 -0.00023 0.00000 0.01149 0.01143 0.30600 D52 1.46566 -0.00005 0.00000 0.06838 0.06841 1.53406 D53 -1.70103 0.00015 0.00000 0.07543 0.07547 -1.62557 D54 -1.13214 -0.00104 0.00000 -0.05046 -0.05040 -1.18254 D55 0.03894 -0.00086 0.00000 0.00642 0.00658 0.04552 D56 -3.12775 -0.00065 0.00000 0.01348 0.01364 -3.11411 D57 2.08852 -0.00186 0.00000 -0.07679 -0.07681 2.01171 D58 -3.02359 -0.00168 0.00000 -0.01991 -0.01983 -3.04342 D59 0.09291 -0.00147 0.00000 -0.01285 -0.01278 0.08014 D60 -0.48500 0.00152 0.00000 0.00379 0.00351 -0.48149 D61 -1.67892 -0.00003 0.00000 -0.02958 -0.02924 -1.70816 D62 1.48578 -0.00022 0.00000 -0.03601 -0.03567 1.45011 Item Value Threshold Converged? Maximum Force 0.016900 0.000450 NO RMS Force 0.003623 0.000300 NO Maximum Displacement 0.221661 0.001800 NO RMS Displacement 0.043013 0.001200 NO Predicted change in Energy= 4.645412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576169 -0.922223 0.583902 2 1 0 -0.760397 -1.400529 0.031393 3 1 0 -2.409137 -1.588814 0.862159 4 6 0 -1.657424 0.378936 0.861619 5 1 0 -2.626409 0.791576 1.186421 6 1 0 -0.849281 1.113181 0.748739 7 6 0 -2.691595 -1.477999 -1.444082 8 1 0 -1.664455 -1.335147 -1.803878 9 1 0 -3.018889 -2.523915 -1.386036 10 6 0 -3.469345 -0.470507 -1.029728 11 1 0 -4.429460 -0.670132 -0.525119 12 6 0 -3.089001 0.927196 -1.108895 13 1 0 -3.903596 1.667360 -1.043909 14 6 0 -1.826989 1.323707 -1.310302 15 1 0 -1.018503 0.590290 -1.468579 16 1 0 -1.523106 2.375761 -1.347193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095229 0.000000 3 H 1.102546 1.855793 0.000000 4 C 1.332945 2.158802 2.106445 0.000000 5 H 2.098366 3.101840 2.412179 1.102135 0.000000 6 H 2.167580 2.615573 3.121985 1.097703 1.858273 7 C 2.380290 2.431574 2.326115 3.135917 3.474876 8 H 2.424829 2.046904 2.779686 3.169070 3.793441 9 H 2.920191 2.893421 2.510099 3.915620 4.214743 10 C 2.528234 3.054393 2.440060 2.753508 2.686022 11 H 3.071604 3.782223 2.617293 3.272273 2.883913 12 C 2.928237 3.484387 3.267656 2.496583 2.345391 13 H 3.843518 4.521937 4.058223 3.215022 2.715249 14 C 2.948749 3.218574 3.679845 2.374570 2.675044 15 H 2.609859 2.505972 3.480618 2.425431 3.110451 16 H 3.822125 4.091771 4.624299 2.980638 3.185297 6 7 8 9 10 6 H 0.000000 7 C 3.862227 0.000000 8 H 3.629693 1.097668 0.000000 9 H 4.742671 1.097466 1.849933 0.000000 10 C 3.540586 1.338516 2.145819 2.132217 0.000000 11 H 4.197690 2.125398 3.118128 2.483425 1.102860 12 C 2.915774 2.460741 2.762341 3.462931 1.450691 13 H 3.584626 3.394462 3.821826 4.297272 2.181571 14 C 2.289079 2.935132 2.709158 4.028717 2.448522 15 H 2.284415 2.660387 2.058394 3.702247 2.706383 16 H 2.537928 4.028179 3.741574 5.123056 3.462640 11 12 13 14 15 11 H 0.000000 12 C 2.165429 0.000000 13 H 2.451438 1.102557 0.000000 14 C 3.371167 1.338081 2.121641 0.000000 15 H 3.756782 2.128342 3.108728 1.102997 0.000000 16 H 4.289541 2.146428 2.502108 1.095684 1.859373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536357 1.535464 0.023721 2 1 0 -0.843655 1.684596 1.064324 3 1 0 -1.361956 1.422303 -0.698212 4 6 0 0.722612 1.409598 -0.395680 5 1 0 0.906738 1.008431 -1.405562 6 1 0 1.622649 1.622404 0.195590 7 6 0 -1.542667 -0.571465 0.486290 8 1 0 -1.180357 -0.290413 1.483595 9 1 0 -2.627073 -0.477639 0.345960 10 6 0 -0.729019 -0.927125 -0.515262 11 1 0 -1.115563 -1.043089 -1.541632 12 6 0 0.705618 -1.086804 -0.370962 13 1 0 1.219710 -1.676391 -1.147963 14 6 0 1.386231 -0.603436 0.674782 15 1 0 0.868349 -0.091936 1.503497 16 1 0 2.472643 -0.695668 0.783069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0529478 3.9941379 2.5778205 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 142.8425975841 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999048 0.009272 0.002007 0.042573 Ang= 5.00 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) = 0.110751912420 A.U. after 12 cycles NFock= 11 Conv=0.18D-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 0.007152033 -0.002583468 0.018742482 2 1 0.007583931 -0.000150286 0.009755527 3 1 0.004138692 -0.003233740 0.004121956 4 6 0.005460607 -0.003093315 0.017518827 5 1 0.004084096 0.002302370 0.011210395 6 1 0.002001967 -0.002326199 0.002912416 7 6 -0.007430112 -0.006150824 -0.009008940 8 1 -0.002808459 -0.000415891 -0.010193334 9 1 -0.000176796 -0.000403509 0.000028623 10 6 -0.009514253 0.006083915 -0.009257550 11 1 -0.002846909 0.000070985 -0.004690058 12 6 -0.010687097 0.001104320 -0.016919161 13 1 -0.000732968 -0.001227333 0.003829795 14 6 0.003338308 0.004830929 -0.014466559 15 1 0.001475026 0.004497955 -0.003056349 16 1 -0.001038068 0.000694091 -0.000528070 ------------------------------------------------------------------- Cartesian Forces: Max 0.018742482 RMS 0.006987636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018109137 RMS 0.003766052 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00410 0.00534 0.00793 0.01056 0.01114 Eigenvalues --- 0.01422 0.01545 0.01628 0.01766 0.01857 Eigenvalues --- 0.02055 0.02188 0.02385 0.02525 0.02740 Eigenvalues --- 0.03232 0.04263 0.04391 0.04440 0.05223 Eigenvalues --- 0.06328 0.07794 0.08296 0.08605 0.08952 Eigenvalues --- 0.09765 0.11019 0.11459 0.27460 0.29059 Eigenvalues --- 0.30009 0.31244 0.32656 0.34205 0.35454 Eigenvalues --- 0.35586 0.36645 0.37174 0.42446 0.62997 Eigenvalues --- 0.71895 0.78626 Eigenvectors required to have negative eigenvalues: D49 D46 R4 D50 D43 1 -0.30027 -0.28039 0.23593 -0.23279 -0.22957 D47 D48 D13 D53 D45 1 -0.21292 -0.19175 0.17896 -0.17777 -0.17188 RFO step: Lambda0=4.171842816D-03 Lambda=-1.84806045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.05420793 RMS(Int)= 0.00216861 Iteration 2 RMS(Cart)= 0.00223343 RMS(Int)= 0.00078901 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00078901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06968 0.00265 0.00000 -0.00032 -0.00032 2.06937 R2 2.08351 0.00183 0.00000 -0.00203 -0.00139 2.08212 R3 2.51890 0.00253 0.00000 -0.00217 -0.00186 2.51704 R4 3.86809 0.01811 0.00000 0.16403 0.16427 4.03236 R5 4.61104 0.01744 0.00000 0.01201 0.01168 4.62272 R6 2.08273 0.00228 0.00000 0.00061 0.00050 2.08324 R7 2.07436 -0.00041 0.00000 -0.00006 0.00046 2.07482 R8 4.48729 0.01379 0.00000 0.06274 0.06219 4.54947 R9 4.43215 0.01544 0.00000 0.10153 0.10172 4.53386 R10 4.31692 0.00687 0.00000 -0.09053 -0.09051 4.22641 R11 2.07429 0.00409 0.00000 -0.00088 -0.00098 2.07331 R12 2.07391 0.00044 0.00000 -0.00038 -0.00038 2.07353 R13 2.52943 0.00445 0.00000 -0.00167 -0.00154 2.52789 R14 2.08410 0.00032 0.00000 -0.00045 -0.00045 2.08365 R15 2.74141 0.00409 0.00000 0.00630 0.00589 2.74730 R16 2.08353 -0.00006 0.00000 -0.00022 -0.00022 2.08331 R17 2.52861 0.00881 0.00000 -0.00286 -0.00310 2.52551 R18 2.08436 -0.00083 0.00000 0.00091 0.00128 2.08564 R19 2.07054 0.00040 0.00000 -0.00013 -0.00013 2.07041 A1 2.01087 -0.00106 0.00000 -0.00926 -0.00843 2.00244 A2 2.18562 0.00157 0.00000 0.00238 0.00269 2.18831 A3 2.08465 -0.00078 0.00000 0.00612 0.00487 2.08952 A4 1.68040 0.00082 0.00000 0.00295 0.00171 1.68211 A5 1.42578 0.00477 0.00000 -0.01609 -0.01791 1.40788 A6 2.07198 -0.00065 0.00000 -0.00044 -0.00139 2.07060 A7 2.19770 0.00056 0.00000 0.00206 0.00158 2.19928 A8 1.77437 0.00079 0.00000 -0.02493 -0.02532 1.74905 A9 2.01213 0.00001 0.00000 -0.00274 -0.00159 2.01053 A10 1.62864 -0.00194 0.00000 0.04182 0.04220 1.67083 A11 1.25811 -0.00017 0.00000 -0.03368 -0.03353 1.22458 A12 1.47731 0.00269 0.00000 -0.02296 -0.02392 1.45338 A13 1.46276 0.00235 0.00000 0.00715 0.00675 1.46950 A14 2.00472 0.00057 0.00000 0.00410 0.00403 2.00875 A15 2.14985 -0.00118 0.00000 -0.00976 -0.00964 2.14021 A16 2.12666 0.00045 0.00000 0.00501 0.00488 2.13154 A17 1.68630 0.00366 0.00000 -0.03795 -0.03834 1.64796 A18 1.20529 0.00136 0.00000 0.00134 0.00186 1.20715 A19 1.51131 0.00311 0.00000 -0.05549 -0.05445 1.45686 A20 1.94977 -0.00439 0.00000 0.05226 0.05099 2.00075 A21 2.10743 -0.00116 0.00000 0.00899 0.00856 2.11598 A22 2.16032 0.00156 0.00000 -0.00797 -0.00855 2.15177 A23 2.01264 -0.00034 0.00000 -0.00167 -0.00076 2.01188 A24 1.51336 0.00260 0.00000 -0.07993 -0.08036 1.43300 A25 1.69800 0.00053 0.00000 0.09383 0.09361 1.79160 A26 1.54921 -0.00341 0.00000 0.02171 0.02143 1.57064 A27 2.03742 -0.00227 0.00000 -0.00519 -0.00294 2.03448 A28 2.14242 0.00176 0.00000 0.00074 -0.00070 2.14172 A29 2.10222 0.00054 0.00000 0.00272 0.00126 2.10349 A30 1.38144 0.00214 0.00000 -0.00239 -0.00300 1.37844 A31 1.38407 -0.00077 0.00000 -0.06152 -0.06102 1.32305 A32 1.97471 -0.00127 0.00000 0.07084 0.07071 2.04542 A33 2.11283 0.00114 0.00000 -0.00005 -0.00109 2.11175 A34 2.15457 -0.00012 0.00000 0.00566 0.00480 2.15936 A35 2.01566 -0.00101 0.00000 -0.00570 -0.00380 2.01186 A36 1.33133 0.00296 0.00000 0.03297 0.03288 1.36421 D1 1.42046 -0.00439 0.00000 -0.03637 -0.03551 1.38495 D2 -1.65168 0.00028 0.00000 -0.02366 -0.02226 -1.67394 D3 -1.78948 0.00384 0.00000 -0.00985 -0.00914 -1.79861 D4 1.28698 -0.00045 0.00000 -0.02187 -0.02163 1.26535 D5 2.86866 -0.00242 0.00000 -0.02207 -0.02242 2.84625 D6 -0.21368 -0.00076 0.00000 0.00234 0.00245 -0.21123 D7 1.11648 -0.00040 0.00000 -0.05652 -0.05669 1.05979 D8 -0.20078 0.00244 0.00000 -0.00831 -0.00806 -0.20884 D9 3.00006 0.00411 0.00000 0.01610 0.01681 3.01687 D10 -1.95297 0.00446 0.00000 -0.04276 -0.04234 -1.99530 D11 -0.59425 -0.00104 0.00000 0.05615 0.05623 -0.53802 D12 1.44746 0.00240 0.00000 0.06995 0.07063 1.51810 D13 -2.65700 -0.00094 0.00000 0.10776 0.10875 -2.54825 D14 -0.63353 -0.00058 0.00000 0.08964 0.08981 -0.54372 D15 -1.46688 0.00090 0.00000 -0.02390 -0.02338 -1.49025 D16 1.62166 -0.00057 0.00000 -0.04561 -0.04550 1.57616 D17 0.36966 0.00055 0.00000 -0.02849 -0.02833 0.34133 D18 1.11016 0.00222 0.00000 -0.06442 -0.06434 1.04582 D19 -1.97397 0.00385 0.00000 -0.04080 -0.04023 -2.01419 D20 -0.48881 0.00151 0.00000 -0.00800 -0.00700 -0.49581 D21 1.40119 -0.00210 0.00000 0.04913 0.04833 1.44952 D22 -0.77705 -0.00284 0.00000 0.02588 0.02420 -0.75285 D23 -2.75448 -0.00147 0.00000 0.05723 0.05709 -2.69739 D24 -0.69711 -0.00105 0.00000 0.04286 0.04355 -0.65355 D25 -2.87535 -0.00178 0.00000 0.01961 0.01943 -2.85592 D26 1.43041 -0.00041 0.00000 0.05096 0.05231 1.48272 D27 -2.71344 -0.00171 0.00000 0.05654 0.05716 -2.65628 D28 1.39151 -0.00245 0.00000 0.03329 0.03304 1.42454 D29 -0.58592 -0.00107 0.00000 0.06464 0.06592 -0.52000 D30 1.45029 0.00090 0.00000 0.05508 0.05413 1.50442 D31 -2.79877 -0.00109 0.00000 0.04068 0.03710 -2.76167 D32 -0.69482 -0.00099 0.00000 0.05110 0.05133 -0.64349 D33 1.43035 -0.00100 0.00000 0.06824 0.06806 1.49840 D34 -1.57679 -0.00027 0.00000 -0.01515 -0.01578 -1.59257 D35 1.49864 -0.00289 0.00000 -0.02587 -0.02683 1.47181 D36 -1.70269 0.00628 0.00000 -0.04195 -0.04095 -1.74363 D37 -2.96699 0.00052 0.00000 0.03473 0.03489 -2.93210 D38 0.09054 0.00132 0.00000 0.02490 0.02424 0.11478 D39 1.36823 0.00348 0.00000 -0.05349 -0.05285 1.31537 D40 0.10392 -0.00227 0.00000 0.02319 0.02299 0.12691 D41 -3.12173 -0.00147 0.00000 0.01335 0.01233 -3.10940 D42 -0.41240 0.00210 0.00000 -0.07110 -0.07121 -0.48361 D43 -2.09675 0.00020 0.00000 -0.13617 -0.13648 -2.23323 D44 1.09566 -0.00046 0.00000 -0.09709 -0.09785 0.99782 D45 -1.78542 0.00265 0.00000 -0.10207 -0.10118 -1.88660 D46 2.81341 0.00075 0.00000 -0.16714 -0.16645 2.64696 D47 -0.27736 0.00009 0.00000 -0.12805 -0.12782 -0.40518 D48 1.27625 0.00336 0.00000 -0.11093 -0.11081 1.16545 D49 -0.40810 0.00147 0.00000 -0.17600 -0.17607 -0.58417 D50 2.78432 0.00080 0.00000 -0.13691 -0.13744 2.64687 D51 0.30600 -0.00030 0.00000 -0.02423 -0.02432 0.28168 D52 1.53406 -0.00022 0.00000 -0.10219 -0.10233 1.43174 D53 -1.62557 -0.00012 0.00000 -0.10793 -0.10780 -1.73336 D54 -1.18254 -0.00105 0.00000 0.05700 0.05751 -1.12502 D55 0.04552 -0.00098 0.00000 -0.02095 -0.02049 0.02503 D56 -3.11411 -0.00088 0.00000 -0.02669 -0.02596 -3.14007 D57 2.01171 -0.00167 0.00000 0.09772 0.09775 2.10945 D58 -3.04342 -0.00159 0.00000 0.01977 0.01974 -3.02368 D59 0.08014 -0.00149 0.00000 0.01402 0.01427 0.09441 D60 -0.48149 0.00157 0.00000 -0.00420 -0.00416 -0.48565 D61 -1.70816 -0.00005 0.00000 0.04226 0.04365 -1.66450 D62 1.45011 -0.00015 0.00000 0.04746 0.04860 1.49871 Item Value Threshold Converged? Maximum Force 0.018109 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.245293 0.001800 NO RMS Displacement 0.054288 0.001200 NO Predicted change in Energy=-3.660211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555580 -0.927626 0.580165 2 1 0 -0.729566 -1.355867 0.002696 3 1 0 -2.354802 -1.640315 0.839589 4 6 0 -1.691807 0.359895 0.892978 5 1 0 -2.679353 0.721707 1.223334 6 1 0 -0.922028 1.135327 0.785128 7 6 0 -2.721771 -1.470823 -1.458741 8 1 0 -1.721525 -1.328010 -1.886345 9 1 0 -3.044814 -2.515644 -1.369398 10 6 0 -3.459064 -0.456000 -0.994012 11 1 0 -4.367714 -0.636293 -0.395998 12 6 0 -3.074284 0.939042 -1.133154 13 1 0 -3.894133 1.674962 -1.173713 14 6 0 -1.806886 1.324498 -1.309804 15 1 0 -0.992139 0.583421 -1.381092 16 1 0 -1.498290 2.370465 -1.415123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095062 0.000000 3 H 1.101809 1.850053 0.000000 4 C 1.331961 2.159247 2.107903 0.000000 5 H 2.096862 3.099667 2.414900 1.102402 0.000000 6 H 2.167757 2.618260 3.124100 1.097946 1.857767 7 C 2.410851 2.473437 2.333605 3.153242 3.464464 8 H 2.504300 2.133830 2.815900 3.251853 3.845631 9 H 2.922399 2.930546 2.474256 3.900987 4.163683 10 C 2.514700 3.041931 2.446240 2.711017 2.628985 11 H 2.990964 3.729995 2.566427 3.132783 2.704988 12 C 2.954044 3.471954 3.326027 2.520291 2.399217 13 H 3.913870 4.536997 4.173007 3.294063 2.851354 14 C 2.950796 3.172953 3.702732 2.407478 2.746150 15 H 2.539146 2.396800 3.425388 2.389748 3.106260 16 H 3.855108 4.060381 4.680139 3.067111 3.327878 6 7 8 9 10 6 H 0.000000 7 C 3.881500 0.000000 8 H 3.720752 1.097147 0.000000 9 H 4.741075 1.097265 1.851702 0.000000 10 C 3.483420 1.337700 2.139089 2.134163 0.000000 11 H 4.050487 2.129552 3.114791 2.495903 1.102620 12 C 2.889731 2.457178 2.745320 3.462880 1.453808 13 H 3.600232 3.369219 3.774376 4.280282 2.182333 14 C 2.281995 2.944999 2.715785 4.035184 2.449406 15 H 2.236521 2.686555 2.107334 3.717233 2.704801 16 H 2.588195 4.031662 3.735051 5.125221 3.465671 11 12 13 14 15 11 H 0.000000 12 C 2.167496 0.000000 13 H 2.484154 1.102440 0.000000 14 C 3.352250 1.336443 2.120836 0.000000 15 H 3.721911 2.126798 3.107417 1.103671 0.000000 16 H 4.279346 2.147612 2.506405 1.095614 1.857652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713327 1.469400 0.081718 2 1 0 -0.974115 1.540969 1.142862 3 1 0 -1.566206 1.285577 -0.591179 4 6 0 0.523428 1.496760 -0.412052 5 1 0 0.689230 1.139606 -1.441732 6 1 0 1.431687 1.777636 0.137183 7 6 0 -1.460508 -0.789371 0.471428 8 1 0 -1.128117 -0.558592 1.491227 9 1 0 -2.548076 -0.792123 0.325902 10 6 0 -0.606530 -0.964050 -0.543289 11 1 0 -0.958954 -1.000305 -1.587441 12 6 0 0.836803 -1.003678 -0.373651 13 1 0 1.403283 -1.600556 -1.107280 14 6 0 1.457266 -0.441600 0.668066 15 1 0 0.885199 0.063300 1.465502 16 1 0 2.543272 -0.460274 0.811639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0314372 3.9723555 2.5721463 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 142.7302395388 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998118 -0.009813 -0.003309 -0.060444 Ang= -7.03 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) = 0.110395828383 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006810239 -0.003208335 0.016426878 2 1 0.007525654 0.000052146 0.008829256 3 1 0.003614657 -0.003125617 0.004222080 4 6 0.003990528 -0.002398107 0.016227888 5 1 0.004112934 0.002385764 0.010719548 6 1 0.002076604 -0.002451252 0.003631895 7 6 -0.006644158 -0.005603623 -0.007042174 8 1 -0.002685612 -0.000540333 -0.009263949 9 1 -0.000217679 -0.000302110 -0.000011009 10 6 -0.008389449 0.006321535 -0.008430934 11 1 -0.003848690 -0.000095178 -0.005439566 12 6 -0.009897612 0.000299815 -0.017524505 13 1 -0.001044241 -0.000790870 0.005305048 14 6 0.004311691 0.004009441 -0.013847558 15 1 0.001582244 0.004637137 -0.003851304 16 1 -0.001297112 0.000809585 0.000048406 ------------------------------------------------------------------- Cartesian Forces: Max 0.017524505 RMS 0.006606304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016447251 RMS 0.003567378 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00404 0.00525 0.00767 0.01050 0.01082 Eigenvalues --- 0.01417 0.01540 0.01625 0.01757 0.01857 Eigenvalues --- 0.02043 0.02183 0.02377 0.02521 0.02728 Eigenvalues --- 0.03197 0.04229 0.04355 0.04413 0.05151 Eigenvalues --- 0.06250 0.07663 0.08180 0.08512 0.08892 Eigenvalues --- 0.09752 0.10961 0.11419 0.27217 0.28966 Eigenvalues --- 0.29885 0.31159 0.32582 0.34157 0.35448 Eigenvalues --- 0.35554 0.36639 0.37164 0.42189 0.62563 Eigenvalues --- 0.71652 0.78372 Eigenvectors required to have negative eigenvalues: D49 D46 D43 D50 D47 1 -0.27052 -0.25424 -0.24241 -0.21226 -0.19599 D44 D53 D13 R9 D14 1 -0.18416 -0.18413 0.18180 0.17739 0.16563 RFO step: Lambda0=5.522687654D-03 Lambda=-1.70574573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.04757257 RMS(Int)= 0.00154287 Iteration 2 RMS(Cart)= 0.00160680 RMS(Int)= 0.00068299 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00068299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06937 0.00250 0.00000 0.00059 0.00069 2.07006 R2 2.08212 0.00189 0.00000 -0.00175 -0.00114 2.08098 R3 2.51704 0.00265 0.00000 -0.00053 -0.00020 2.51684 R4 4.03236 0.01645 0.00000 0.14782 0.14796 4.18031 R5 4.62272 0.01640 0.00000 0.07557 0.07520 4.69792 R6 2.08324 0.00186 0.00000 -0.00148 -0.00138 2.08185 R7 2.07482 -0.00059 0.00000 -0.00067 0.00000 2.07482 R8 4.54947 0.01294 0.00000 0.09030 0.08977 4.63925 R9 4.53386 0.01439 0.00000 0.15883 0.15895 4.69281 R10 4.22641 0.00694 0.00000 -0.03749 -0.03745 4.18896 R11 2.07331 0.00358 0.00000 0.00004 -0.00027 2.07304 R12 2.07353 0.00035 0.00000 -0.00024 -0.00024 2.07329 R13 2.52789 0.00410 0.00000 -0.00093 -0.00076 2.52713 R14 2.08365 0.00024 0.00000 -0.00048 -0.00048 2.08317 R15 2.74730 0.00353 0.00000 0.00214 0.00189 2.74919 R16 2.08331 0.00005 0.00000 0.00034 0.00034 2.08366 R17 2.52551 0.00883 0.00000 -0.00194 -0.00224 2.52327 R18 2.08564 -0.00081 0.00000 -0.00096 -0.00063 2.08501 R19 2.07041 0.00040 0.00000 0.00049 0.00049 2.07090 A1 2.00244 -0.00092 0.00000 -0.00576 -0.00508 1.99735 A2 2.18831 0.00136 0.00000 0.00042 0.00049 2.18880 A3 2.08952 -0.00073 0.00000 0.00473 0.00392 2.09343 A4 1.68211 0.00060 0.00000 -0.00408 -0.00515 1.67696 A5 1.40788 0.00458 0.00000 -0.01948 -0.02099 1.38688 A6 2.07060 -0.00052 0.00000 0.00047 -0.00010 2.07050 A7 2.19928 0.00054 0.00000 0.00283 0.00215 2.20143 A8 1.74905 0.00080 0.00000 -0.02585 -0.02614 1.72291 A9 2.01053 -0.00012 0.00000 -0.00411 -0.00297 2.00757 A10 1.67083 -0.00191 0.00000 0.04985 0.05006 1.72089 A11 1.22458 -0.00001 0.00000 -0.03049 -0.03022 1.19436 A12 1.45338 0.00268 0.00000 -0.03185 -0.03266 1.42073 A13 1.46950 0.00236 0.00000 0.00917 0.00898 1.47848 A14 2.00875 0.00046 0.00000 0.00274 0.00271 2.01146 A15 2.14021 -0.00090 0.00000 -0.00567 -0.00564 2.13457 A16 2.13154 0.00027 0.00000 0.00259 0.00253 2.13408 A17 1.64796 0.00368 0.00000 -0.01429 -0.01533 1.63263 A18 1.20715 0.00115 0.00000 -0.01088 -0.01038 1.19678 A19 1.45686 0.00303 0.00000 -0.01970 -0.01912 1.43773 A20 2.00075 -0.00421 0.00000 0.03762 0.03617 2.03692 A21 2.11598 -0.00110 0.00000 0.00503 0.00468 2.12066 A22 2.15177 0.00147 0.00000 -0.00597 -0.00597 2.14580 A23 2.01188 -0.00030 0.00000 0.00109 0.00141 2.01329 A24 1.43300 0.00280 0.00000 -0.07214 -0.07220 1.36080 A25 1.79160 0.00015 0.00000 0.07785 0.07753 1.86914 A26 1.57064 -0.00343 0.00000 0.01579 0.01517 1.58582 A27 2.03448 -0.00239 0.00000 -0.00516 -0.00340 2.03108 A28 2.14172 0.00175 0.00000 0.00055 -0.00038 2.14134 A29 2.10349 0.00072 0.00000 0.00271 0.00168 2.10517 A30 1.37844 0.00200 0.00000 0.00145 0.00094 1.37938 A31 1.32305 -0.00042 0.00000 -0.04733 -0.04700 1.27604 A32 2.04542 -0.00144 0.00000 0.05779 0.05791 2.10333 A33 2.11175 0.00124 0.00000 0.00412 0.00353 2.11528 A34 2.15936 -0.00025 0.00000 0.00153 0.00064 2.16000 A35 2.01186 -0.00099 0.00000 -0.00584 -0.00438 2.00748 A36 1.36421 0.00278 0.00000 0.02547 0.02561 1.38982 D1 1.38495 -0.00388 0.00000 -0.03498 -0.03383 1.35112 D2 -1.67394 0.00034 0.00000 -0.02656 -0.02493 -1.69887 D3 -1.79861 0.00346 0.00000 -0.00971 -0.00890 -1.80751 D4 1.26535 -0.00039 0.00000 -0.01780 -0.01741 1.24794 D5 2.84625 -0.00205 0.00000 -0.00648 -0.00668 2.83957 D6 -0.21123 -0.00066 0.00000 0.00608 0.00632 -0.20491 D7 1.05979 -0.00012 0.00000 -0.04994 -0.04993 1.00985 D8 -0.20884 0.00235 0.00000 0.00279 0.00307 -0.20577 D9 3.01687 0.00375 0.00000 0.01536 0.01607 3.03293 D10 -1.99530 0.00429 0.00000 -0.04067 -0.04018 -2.03549 D11 -0.53802 -0.00089 0.00000 0.06642 0.06699 -0.47103 D12 1.51810 0.00199 0.00000 0.07165 0.07236 1.59046 D13 -2.54825 -0.00148 0.00000 0.09323 0.09369 -2.45456 D14 -0.54372 -0.00080 0.00000 0.08877 0.08929 -0.45443 D15 -1.49025 0.00104 0.00000 -0.02883 -0.02804 -1.51829 D16 1.57616 -0.00017 0.00000 -0.03975 -0.03938 1.53678 D17 0.34133 0.00072 0.00000 -0.02935 -0.02874 0.31259 D18 1.04582 0.00231 0.00000 -0.05737 -0.05735 0.98846 D19 -2.01419 0.00368 0.00000 -0.04536 -0.04488 -2.05907 D20 -0.49581 0.00148 0.00000 -0.00036 0.00044 -0.49537 D21 1.44952 -0.00211 0.00000 0.04706 0.04663 1.49615 D22 -0.75285 -0.00277 0.00000 0.02294 0.02186 -0.73099 D23 -2.69739 -0.00157 0.00000 0.05500 0.05493 -2.64246 D24 -0.65355 -0.00124 0.00000 0.03895 0.03970 -0.61386 D25 -2.85592 -0.00189 0.00000 0.01483 0.01493 -2.84099 D26 1.48272 -0.00069 0.00000 0.04690 0.04800 1.53072 D27 -2.65628 -0.00179 0.00000 0.05913 0.05983 -2.59645 D28 1.42454 -0.00244 0.00000 0.03501 0.03506 1.45960 D29 -0.52000 -0.00124 0.00000 0.06707 0.06813 -0.45187 D30 1.50442 0.00092 0.00000 0.05473 0.05433 1.55875 D31 -2.76167 -0.00103 0.00000 0.03267 0.03007 -2.73160 D32 -0.64349 -0.00116 0.00000 0.05026 0.05018 -0.59331 D33 1.49840 -0.00127 0.00000 0.06391 0.06366 1.56207 D34 -1.59257 -0.00009 0.00000 -0.02148 -0.02184 -1.61441 D35 1.47181 -0.00238 0.00000 -0.02631 -0.02705 1.44475 D36 -1.74363 0.00595 0.00000 -0.02157 -0.02049 -1.76413 D37 -2.93210 0.00025 0.00000 0.01690 0.01714 -2.91496 D38 0.11478 0.00120 0.00000 0.01905 0.01865 0.13342 D39 1.31537 0.00350 0.00000 -0.02676 -0.02610 1.28927 D40 0.12691 -0.00221 0.00000 0.01171 0.01153 0.13844 D41 -3.10940 -0.00125 0.00000 0.01386 0.01304 -3.09636 D42 -0.48361 0.00254 0.00000 -0.06491 -0.06453 -0.54814 D43 -2.23323 0.00090 0.00000 -0.11745 -0.11755 -2.35078 D44 0.99782 -0.00009 0.00000 -0.09341 -0.09396 0.90385 D45 -1.88660 0.00306 0.00000 -0.07135 -0.07029 -1.95690 D46 2.64696 0.00142 0.00000 -0.12388 -0.12331 2.52365 D47 -0.40518 0.00043 0.00000 -0.09985 -0.09973 -0.50491 D48 1.16545 0.00392 0.00000 -0.06908 -0.06868 1.09677 D49 -0.58417 0.00228 0.00000 -0.12162 -0.12170 -0.70587 D50 2.64687 0.00128 0.00000 -0.09758 -0.09811 2.54876 D51 0.28168 -0.00014 0.00000 -0.02651 -0.02622 0.25546 D52 1.43174 0.00022 0.00000 -0.08716 -0.08717 1.34457 D53 -1.73336 0.00034 0.00000 -0.09733 -0.09696 -1.83032 D54 -1.12502 -0.00106 0.00000 0.04935 0.05008 -1.07495 D55 0.02503 -0.00071 0.00000 -0.01131 -0.01087 0.01416 D56 -3.14007 -0.00059 0.00000 -0.02148 -0.02066 3.12245 D57 2.10945 -0.00194 0.00000 0.07470 0.07489 2.18434 D58 -3.02368 -0.00159 0.00000 0.01405 0.01394 -3.00974 D59 0.09441 -0.00147 0.00000 0.00388 0.00415 0.09856 D60 -0.48565 0.00151 0.00000 0.00139 0.00159 -0.48406 D61 -1.66450 -0.00007 0.00000 0.03740 0.03899 -1.62552 D62 1.49871 -0.00019 0.00000 0.04668 0.04792 1.54663 Item Value Threshold Converged? Maximum Force 0.016447 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.212310 0.001800 NO RMS Displacement 0.047710 0.001200 NO Predicted change in Energy=-2.093234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525663 -0.933515 0.583544 2 1 0 -0.689468 -1.308348 -0.016655 3 1 0 -2.286738 -1.690983 0.827809 4 6 0 -1.718506 0.338194 0.929098 5 1 0 -2.717859 0.645057 1.276665 6 1 0 -0.992293 1.154921 0.823946 7 6 0 -2.755255 -1.464347 -1.467519 8 1 0 -1.775850 -1.331583 -1.943501 9 1 0 -3.082726 -2.505205 -1.353113 10 6 0 -3.454767 -0.437277 -0.973380 11 1 0 -4.326155 -0.596391 -0.317199 12 6 0 -3.063301 0.950927 -1.163422 13 1 0 -3.882686 1.678487 -1.286062 14 6 0 -1.791308 1.326995 -1.316769 15 1 0 -0.972858 0.587071 -1.318703 16 1 0 -1.478323 2.364737 -1.478228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095427 0.000000 3 H 1.101208 1.846835 0.000000 4 C 1.331856 2.159738 2.109669 0.000000 5 H 2.096102 3.098845 2.417524 1.101669 0.000000 6 H 2.168835 2.620307 3.126464 1.097947 1.855396 7 C 2.449600 2.529193 2.353593 3.172975 3.461435 8 H 2.570410 2.212126 2.840833 3.323141 3.894093 9 H 2.940288 2.991031 2.460279 3.892877 4.119832 10 C 2.528183 3.053026 2.486032 2.689866 2.603302 11 H 2.961039 3.717890 2.582324 3.037522 2.582289 12 C 2.994552 3.471956 3.398196 2.561748 2.483327 13 H 3.984162 4.552935 4.285887 3.374462 2.998728 14 C 2.965075 3.138373 3.735353 2.454984 2.837154 15 H 2.497263 2.316949 3.394603 2.381290 3.127992 16 H 3.889938 4.031134 4.734998 3.155912 3.476088 6 7 8 9 10 6 H 0.000000 7 C 3.901207 0.000000 8 H 3.802029 1.097005 0.000000 9 H 4.744051 1.097137 1.853071 0.000000 10 C 3.439368 1.337298 2.135342 2.135167 0.000000 11 H 3.934965 2.131738 3.112784 2.502559 1.102364 12 C 2.877555 2.453755 2.734210 3.461388 1.454809 13 H 3.616715 3.343865 3.732493 4.260013 2.181133 14 C 2.291440 2.956943 2.731496 4.044112 2.449014 15 H 2.216704 2.721654 2.171728 3.743647 2.707104 16 H 2.645729 4.036404 3.737350 5.128947 3.465903 11 12 13 14 15 11 H 0.000000 12 C 2.169121 0.000000 13 H 2.512057 1.102623 0.000000 14 C 3.335267 1.335256 2.120932 0.000000 15 H 3.694347 2.127547 3.107951 1.103337 0.000000 16 H 4.269241 2.147119 2.507754 1.095872 1.855004 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 -1.021775 1.294956 0.137150 2 1 0 -1.219054 1.287782 1.214642 3 1 0 -1.861893 0.943868 -0.482203 4 6 0 0.146114 1.588888 -0.431602 5 1 0 0.313117 1.290717 -1.478921 6 1 0 1.015767 2.034937 0.068630 7 6 0 -1.240508 -1.124205 0.453935 8 1 0 -0.953995 -0.891457 1.486969 9 1 0 -2.304233 -1.345772 0.301926 10 6 0 -0.374888 -1.046792 -0.562468 11 1 0 -0.713697 -1.074954 -1.611097 12 6 0 1.047757 -0.808243 -0.373667 13 1 0 1.727633 -1.322131 -1.073285 14 6 0 1.532034 -0.117473 0.661331 15 1 0 0.863392 0.296329 1.435306 16 1 0 2.600559 0.057896 0.829964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0359462 3.8817369 2.5451314 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 142.4057441569 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993669 -0.007147 -0.005008 -0.112012 Ang= -12.90 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) = 0.108083595473 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0051 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 0.005577630 -0.002199624 0.013465430 2 1 0.007018302 0.000299906 0.008203411 3 1 0.002992976 -0.002784217 0.003457600 4 6 0.002837739 -0.002881286 0.013362696 5 1 0.003580860 0.002591071 0.009854997 6 1 0.002160896 -0.002601339 0.003591093 7 6 -0.005658795 -0.004734755 -0.004547786 8 1 -0.002727009 -0.000536639 -0.008415255 9 1 -0.000163900 -0.000233628 0.000045253 10 6 -0.006730005 0.004733407 -0.007353479 11 1 -0.004519521 -0.000177132 -0.005573104 12 6 -0.007799366 -0.000038158 -0.016330280 13 1 -0.001223657 -0.000298726 0.006100531 14 6 0.004538451 0.003699503 -0.012505548 15 1 0.001572775 0.004258703 -0.003887748 16 1 -0.001457376 0.000902915 0.000532191 ------------------------------------------------------------------- Cartesian Forces: Max 0.016330280 RMS 0.005812069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014312385 RMS 0.003145739 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00397 0.00517 0.00762 0.01043 0.01081 Eigenvalues --- 0.01411 0.01537 0.01617 0.01753 0.01851 Eigenvalues --- 0.02030 0.02175 0.02366 0.02512 0.02709 Eigenvalues --- 0.03134 0.04161 0.04317 0.04374 0.05073 Eigenvalues --- 0.06181 0.07517 0.08018 0.08301 0.08837 Eigenvalues --- 0.09734 0.10863 0.11377 0.26941 0.28849 Eigenvalues --- 0.29734 0.31049 0.32498 0.34091 0.35426 Eigenvalues --- 0.35512 0.36631 0.37147 0.41940 0.62058 Eigenvalues --- 0.71364 0.78059 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 D43 1 0.35177 -0.28846 -0.26739 -0.24214 -0.22365 D47 R9 D13 D44 D48 1 -0.22107 0.19006 0.17836 -0.17733 -0.17503 RFO step: Lambda0=4.347685044D-03 Lambda=-1.48300935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.04171156 RMS(Int)= 0.00119915 Iteration 2 RMS(Cart)= 0.00127248 RMS(Int)= 0.00045425 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00045425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07006 0.00189 0.00000 -0.00040 -0.00047 2.06959 R2 2.08098 0.00168 0.00000 0.00041 0.00080 2.08178 R3 2.51684 0.00158 0.00000 -0.00096 -0.00089 2.51595 R4 4.18031 0.01431 0.00000 0.20053 0.20054 4.38085 R5 4.69792 0.01390 0.00000 0.03444 0.03430 4.73222 R6 2.08185 0.00165 0.00000 -0.00229 -0.00250 2.07936 R7 2.07482 -0.00071 0.00000 -0.00006 0.00020 2.07502 R8 4.63925 0.01132 0.00000 0.07098 0.07087 4.71012 R9 4.69281 0.01241 0.00000 0.12620 0.12618 4.81899 R10 4.18896 0.00625 0.00000 -0.06083 -0.06079 4.12817 R11 2.07304 0.00303 0.00000 -0.00216 -0.00218 2.07085 R12 2.07329 0.00028 0.00000 -0.00011 -0.00011 2.07317 R13 2.52713 0.00310 0.00000 -0.00115 -0.00098 2.52615 R14 2.08317 0.00028 0.00000 -0.00021 -0.00021 2.08296 R15 2.74919 0.00363 0.00000 0.00264 0.00246 2.75165 R16 2.08366 0.00003 0.00000 0.00026 0.00026 2.08392 R17 2.52327 0.00812 0.00000 -0.00263 -0.00277 2.52050 R18 2.08501 -0.00066 0.00000 -0.00026 -0.00003 2.08498 R19 2.07090 0.00036 0.00000 0.00028 0.00028 2.07118 A1 1.99735 -0.00089 0.00000 -0.00289 -0.00229 1.99507 A2 2.18880 0.00097 0.00000 -0.00148 -0.00134 2.18746 A3 2.09343 -0.00035 0.00000 0.00438 0.00362 2.09705 A4 1.67696 0.00042 0.00000 -0.01502 -0.01585 1.66111 A5 1.38688 0.00415 0.00000 -0.01501 -0.01590 1.37098 A6 2.07050 -0.00034 0.00000 0.00227 0.00166 2.07216 A7 2.20143 0.00043 0.00000 -0.00197 -0.00207 2.19936 A8 1.72291 0.00091 0.00000 -0.01549 -0.01555 1.70736 A9 2.00757 -0.00017 0.00000 -0.00108 -0.00043 2.00714 A10 1.72089 -0.00177 0.00000 0.03256 0.03276 1.75364 A11 1.19436 0.00005 0.00000 -0.02335 -0.02334 1.17102 A12 1.42073 0.00237 0.00000 -0.02302 -0.02333 1.39740 A13 1.47848 0.00224 0.00000 0.01204 0.01217 1.49065 A14 2.01146 0.00040 0.00000 0.00190 0.00175 2.01321 A15 2.13457 -0.00077 0.00000 -0.00375 -0.00343 2.13114 A16 2.13408 0.00023 0.00000 0.00185 0.00168 2.13576 A17 1.63263 0.00321 0.00000 -0.04253 -0.04280 1.58983 A18 1.19678 0.00101 0.00000 0.00025 0.00048 1.19725 A19 1.43773 0.00275 0.00000 -0.03566 -0.03510 1.40264 A20 2.03692 -0.00388 0.00000 0.03789 0.03717 2.07409 A21 2.12066 -0.00098 0.00000 0.00384 0.00354 2.12420 A22 2.14580 0.00126 0.00000 -0.00549 -0.00562 2.14018 A23 2.01329 -0.00020 0.00000 0.00132 0.00172 2.01501 A24 1.36080 0.00275 0.00000 -0.06091 -0.06086 1.29994 A25 1.86914 -0.00024 0.00000 0.07109 0.07060 1.93974 A26 1.58582 -0.00305 0.00000 0.00556 0.00536 1.59118 A27 2.03108 -0.00223 0.00000 -0.00169 -0.00018 2.03090 A28 2.14134 0.00164 0.00000 -0.00059 -0.00168 2.13966 A29 2.10517 0.00070 0.00000 0.00049 -0.00006 2.10510 A30 1.37938 0.00167 0.00000 0.00318 0.00291 1.38229 A31 1.27604 -0.00022 0.00000 -0.04594 -0.04560 1.23045 A32 2.10333 -0.00140 0.00000 0.05243 0.05241 2.15575 A33 2.11528 0.00102 0.00000 0.00196 0.00139 2.11667 A34 2.16000 -0.00017 0.00000 -0.00085 -0.00161 2.15839 A35 2.00748 -0.00084 0.00000 -0.00132 -0.00001 2.00746 A36 1.38982 0.00246 0.00000 0.03474 0.03488 1.42470 D1 1.35112 -0.00320 0.00000 -0.02129 -0.02073 1.33039 D2 -1.69887 0.00017 0.00000 -0.02168 -0.02080 -1.71968 D3 -1.80751 0.00291 0.00000 -0.01682 -0.01617 -1.82368 D4 1.24794 -0.00019 0.00000 -0.01677 -0.01636 1.23158 D5 2.83957 -0.00139 0.00000 0.00677 0.00676 2.84633 D6 -0.20491 -0.00044 0.00000 0.01707 0.01714 -0.18778 D7 1.00985 0.00024 0.00000 -0.02293 -0.02292 0.98693 D8 -0.20577 0.00217 0.00000 0.00673 0.00698 -0.19879 D9 3.03293 0.00313 0.00000 0.01704 0.01736 3.05029 D10 -2.03549 0.00381 0.00000 -0.02296 -0.02270 -2.05819 D11 -0.47103 -0.00089 0.00000 0.04617 0.04610 -0.42493 D12 1.59046 0.00171 0.00000 0.05780 0.05828 1.64874 D13 -2.45456 -0.00160 0.00000 0.08377 0.08427 -2.37029 D14 -0.45443 -0.00080 0.00000 0.07087 0.07097 -0.38347 D15 -1.51829 0.00094 0.00000 -0.01910 -0.01879 -1.53708 D16 1.53678 0.00012 0.00000 -0.02835 -0.02816 1.50862 D17 0.31259 0.00084 0.00000 -0.01697 -0.01665 0.29593 D18 0.98846 0.00231 0.00000 -0.03776 -0.03762 0.95085 D19 -2.05907 0.00325 0.00000 -0.02795 -0.02768 -2.08675 D20 -0.49537 0.00126 0.00000 -0.00028 0.00018 -0.49519 D21 1.49615 -0.00204 0.00000 0.02719 0.02674 1.52289 D22 -0.73099 -0.00242 0.00000 0.00465 0.00378 -0.72721 D23 -2.64246 -0.00149 0.00000 0.03591 0.03599 -2.60647 D24 -0.61386 -0.00145 0.00000 0.02020 0.02053 -0.59333 D25 -2.84099 -0.00184 0.00000 -0.00233 -0.00243 -2.84342 D26 1.53072 -0.00091 0.00000 0.02892 0.02978 1.56050 D27 -2.59645 -0.00192 0.00000 0.03309 0.03338 -2.56307 D28 1.45960 -0.00231 0.00000 0.01055 0.01041 1.47001 D29 -0.45187 -0.00137 0.00000 0.04180 0.04262 -0.40925 D30 1.55875 0.00072 0.00000 0.03312 0.03292 1.59167 D31 -2.73160 -0.00094 0.00000 0.00985 0.00796 -2.72363 D32 -0.59331 -0.00138 0.00000 0.02765 0.02761 -0.56570 D33 1.56207 -0.00137 0.00000 0.04028 0.04007 1.60214 D34 -1.61441 -0.00001 0.00000 -0.01108 -0.01135 -1.62576 D35 1.44475 -0.00183 0.00000 -0.01093 -0.01134 1.43341 D36 -1.76413 0.00517 0.00000 -0.04420 -0.04362 -1.80775 D37 -2.91496 -0.00013 0.00000 0.00705 0.00704 -2.90792 D38 0.13342 0.00079 0.00000 0.00276 0.00239 0.13581 D39 1.28927 0.00323 0.00000 -0.04407 -0.04364 1.24563 D40 0.13844 -0.00207 0.00000 0.00718 0.00702 0.14547 D41 -3.09636 -0.00115 0.00000 0.00289 0.00237 -3.09399 D42 -0.54814 0.00269 0.00000 -0.04890 -0.04900 -0.59714 D43 -2.35078 0.00147 0.00000 -0.10078 -0.10105 -2.45183 D44 0.90385 0.00033 0.00000 -0.08284 -0.08323 0.82063 D45 -1.95690 0.00315 0.00000 -0.06876 -0.06838 -2.02528 D46 2.52365 0.00192 0.00000 -0.12065 -0.12044 2.40321 D47 -0.50491 0.00078 0.00000 -0.10271 -0.10261 -0.60751 D48 1.09677 0.00397 0.00000 -0.07266 -0.07264 1.02413 D49 -0.70587 0.00275 0.00000 -0.12455 -0.12470 -0.83057 D50 2.54876 0.00161 0.00000 -0.10661 -0.10687 2.44189 D51 0.25546 0.00011 0.00000 -0.01606 -0.01589 0.23957 D52 1.34457 0.00060 0.00000 -0.07368 -0.07347 1.27110 D53 -1.83032 0.00074 0.00000 -0.08162 -0.08127 -1.91159 D54 -1.07495 -0.00094 0.00000 0.05309 0.05324 -1.02171 D55 0.01416 -0.00045 0.00000 -0.00453 -0.00433 0.00982 D56 3.12245 -0.00031 0.00000 -0.01246 -0.01213 3.11032 D57 2.18434 -0.00195 0.00000 0.07192 0.07182 2.25616 D58 -3.00974 -0.00146 0.00000 0.01430 0.01424 -2.99549 D59 0.09856 -0.00132 0.00000 0.00636 0.00645 0.10500 D60 -0.48406 0.00133 0.00000 -0.00004 -0.00027 -0.48434 D61 -1.62552 -0.00008 0.00000 0.03394 0.03459 -1.59092 D62 1.54663 -0.00022 0.00000 0.04122 0.04178 1.58841 Item Value Threshold Converged? Maximum Force 0.014312 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.196306 0.001800 NO RMS Displacement 0.041823 0.001200 NO Predicted change in Energy=-9.224924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508353 -0.940486 0.587448 2 1 0 -0.659484 -1.276478 -0.017486 3 1 0 -2.243852 -1.728672 0.814149 4 6 0 -1.741371 0.317570 0.955661 5 1 0 -2.746927 0.586593 1.312382 6 1 0 -1.044775 1.160076 0.852438 7 6 0 -2.782450 -1.458574 -1.477519 8 1 0 -1.835430 -1.333429 -2.014528 9 1 0 -3.105756 -2.496659 -1.331131 10 6 0 -3.444170 -0.422178 -0.953124 11 1 0 -4.269421 -0.564487 -0.236416 12 6 0 -3.053756 0.960222 -1.191468 13 1 0 -3.871657 1.672774 -1.389943 14 6 0 -1.780185 1.335305 -1.319248 15 1 0 -0.958149 0.601954 -1.257821 16 1 0 -1.468017 2.365209 -1.526883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095178 0.000000 3 H 1.101630 1.845622 0.000000 4 C 1.331384 2.158352 2.111780 0.000000 5 H 2.095606 3.097903 2.421110 1.100348 0.000000 6 H 2.167368 2.615724 3.127957 1.098052 1.854118 7 C 2.481094 2.582990 2.369553 3.187302 3.459410 8 H 2.651728 2.318247 2.885210 3.399509 3.947865 9 H 2.941822 3.032944 2.436166 3.874383 4.077175 10 C 2.527725 3.059366 2.504185 2.662744 2.576098 11 H 2.905792 3.685989 2.561629 2.930888 2.457997 12 C 3.027458 3.480460 3.450883 2.597213 2.550099 13 H 4.040348 4.571628 4.367792 3.446238 3.122077 14 C 2.981377 3.126014 3.762223 2.492489 2.901833 15 H 2.467157 2.270713 3.373115 2.365124 3.131438 16 H 3.924238 4.024163 4.779352 3.229640 3.586155 6 7 8 9 10 6 H 0.000000 7 C 3.912229 0.000000 8 H 3.881004 1.095849 0.000000 9 H 4.731524 1.097077 1.853069 0.000000 10 C 3.394212 1.336779 2.131900 2.135623 0.000000 11 H 3.815503 2.133263 3.110830 2.507151 1.102253 12 C 2.872890 2.450715 2.724441 3.460091 1.456111 13 H 3.644501 3.316532 3.684234 4.239603 2.182288 14 C 2.299511 2.972430 2.758370 4.054778 2.447782 15 H 2.184535 2.760817 2.255645 3.770808 2.705916 16 H 2.700490 4.043697 3.748695 5.134030 3.464665 11 12 13 14 15 11 H 0.000000 12 C 2.171336 0.000000 13 H 2.548367 1.102763 0.000000 14 C 3.313311 1.333791 2.119702 0.000000 15 H 3.656279 2.127047 3.106870 1.103323 0.000000 16 H 4.253973 2.145008 2.505136 1.096022 1.855109 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 -1.344147 0.974473 0.182480 2 1 0 -1.478129 0.921635 1.268147 3 1 0 -2.089590 0.404607 -0.394718 4 6 0 -0.328468 1.569090 -0.439941 5 1 0 -0.141201 1.327005 -1.496867 6 1 0 0.419704 2.224166 0.025710 7 6 0 -0.867867 -1.447018 0.438144 8 1 0 -0.618271 -1.220710 1.480915 9 1 0 -1.843855 -1.922907 0.281446 10 6 0 -0.080086 -1.078498 -0.577028 11 1 0 -0.428719 -1.110899 -1.622192 12 6 0 1.240695 -0.499510 -0.375612 13 1 0 2.040442 -0.859914 -1.043893 14 6 0 1.523496 0.305724 0.649386 15 1 0 0.760038 0.563149 1.403167 16 1 0 2.517840 0.728300 0.833705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0460593 3.8144542 2.5223201 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 142.1797067034 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990170 -0.005894 -0.006283 -0.139605 Ang= -16.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107054700658 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0050 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 0.004618654 -0.002417122 0.012166633 2 1 0.006496281 0.000218226 0.007250876 3 1 0.003064000 -0.002248940 0.003049756 4 6 0.002660196 -0.002908445 0.011815019 5 1 0.002860173 0.002913941 0.009701901 6 1 0.002117888 -0.002548536 0.003920323 7 6 -0.005324559 -0.004314743 -0.003202179 8 1 -0.002145838 -0.000414492 -0.007708972 9 1 -0.000192980 -0.000210078 -0.000000482 10 6 -0.005862585 0.004015712 -0.006912862 11 1 -0.005285492 -0.000198751 -0.005665165 12 6 -0.006991609 -0.000788525 -0.015842852 13 1 -0.001665934 0.000006874 0.006772786 14 6 0.005377195 0.003611085 -0.011952358 15 1 0.001608078 0.004324194 -0.004178236 16 1 -0.001333468 0.000959600 0.000785813 ------------------------------------------------------------------- Cartesian Forces: Max 0.015842852 RMS 0.005480896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012841919 RMS 0.002981581 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00348 0.00516 0.00762 0.01041 0.01079 Eigenvalues --- 0.01405 0.01532 0.01612 0.01750 0.01843 Eigenvalues --- 0.02019 0.02170 0.02357 0.02505 0.02695 Eigenvalues --- 0.03094 0.04121 0.04296 0.04342 0.05004 Eigenvalues --- 0.06119 0.07378 0.07906 0.08167 0.08785 Eigenvalues --- 0.09724 0.10779 0.11342 0.26722 0.28752 Eigenvalues --- 0.29616 0.30971 0.32423 0.34047 0.35414 Eigenvalues --- 0.35485 0.36623 0.37136 0.41710 0.61702 Eigenvalues --- 0.71125 0.77804 Eigenvectors required to have negative eigenvalues: R4 D49 D46 D50 R9 1 0.39294 -0.27922 -0.26771 -0.23908 0.23255 D47 D43 D44 D13 D53 1 -0.22756 -0.21610 -0.17595 0.17498 -0.16707 RFO step: Lambda0=3.665334459D-03 Lambda=-1.38277915D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.03926624 RMS(Int)= 0.00108443 Iteration 2 RMS(Cart)= 0.00112998 RMS(Int)= 0.00040645 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00040645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06959 0.00173 0.00000 -0.00010 -0.00020 2.06938 R2 2.08178 0.00120 0.00000 -0.00014 0.00015 2.08193 R3 2.51595 0.00153 0.00000 -0.00106 -0.00105 2.51491 R4 4.38085 0.01284 0.00000 0.20277 0.20272 4.58357 R5 4.73222 0.01266 0.00000 0.02508 0.02503 4.75725 R6 2.07936 0.00200 0.00000 -0.00184 -0.00206 2.07730 R7 2.07502 -0.00073 0.00000 -0.00043 -0.00026 2.07476 R8 4.71012 0.01055 0.00000 0.07090 0.07084 4.78096 R9 4.81899 0.01151 0.00000 0.13203 0.13195 4.95094 R10 4.12817 0.00613 0.00000 -0.06188 -0.06174 4.06643 R11 2.07085 0.00296 0.00000 -0.00161 -0.00156 2.06929 R12 2.07317 0.00026 0.00000 -0.00014 -0.00014 2.07304 R13 2.52615 0.00266 0.00000 -0.00111 -0.00095 2.52520 R14 2.08296 0.00030 0.00000 -0.00017 -0.00017 2.08279 R15 2.75165 0.00350 0.00000 0.00243 0.00227 2.75393 R16 2.08392 0.00002 0.00000 0.00033 0.00033 2.08425 R17 2.52050 0.00858 0.00000 -0.00218 -0.00226 2.51824 R18 2.08498 -0.00072 0.00000 -0.00057 -0.00036 2.08462 R19 2.07118 0.00037 0.00000 0.00032 0.00032 2.07150 A1 1.99507 -0.00094 0.00000 -0.00313 -0.00263 1.99244 A2 2.18746 0.00080 0.00000 -0.00130 -0.00113 2.18633 A3 2.09705 -0.00009 0.00000 0.00449 0.00381 2.10087 A4 1.66111 0.00047 0.00000 -0.01482 -0.01556 1.64556 A5 1.37098 0.00408 0.00000 -0.01337 -0.01405 1.35693 A6 2.07216 -0.00032 0.00000 0.00297 0.00242 2.07459 A7 2.19936 0.00051 0.00000 -0.00160 -0.00164 2.19772 A8 1.70736 0.00092 0.00000 -0.01430 -0.01426 1.69310 A9 2.00714 -0.00025 0.00000 -0.00197 -0.00141 2.00573 A10 1.75364 -0.00164 0.00000 0.03064 0.03083 1.78447 A11 1.17102 0.00008 0.00000 -0.02041 -0.02044 1.15058 A12 1.39740 0.00218 0.00000 -0.02431 -0.02447 1.37292 A13 1.49065 0.00220 0.00000 0.01426 0.01448 1.50513 A14 2.01321 0.00033 0.00000 0.00175 0.00160 2.01481 A15 2.13114 -0.00062 0.00000 -0.00356 -0.00324 2.12790 A16 2.13576 0.00017 0.00000 0.00190 0.00173 2.13748 A17 1.58983 0.00304 0.00000 -0.04620 -0.04623 1.54359 A18 1.19725 0.00091 0.00000 0.00483 0.00502 1.20228 A19 1.40264 0.00274 0.00000 -0.03400 -0.03355 1.36909 A20 2.07409 -0.00383 0.00000 0.03498 0.03443 2.10852 A21 2.12420 -0.00086 0.00000 0.00435 0.00416 2.12836 A22 2.14018 0.00115 0.00000 -0.00663 -0.00681 2.13336 A23 2.01501 -0.00022 0.00000 0.00221 0.00256 2.01756 A24 1.29994 0.00289 0.00000 -0.05415 -0.05403 1.24591 A25 1.93974 -0.00058 0.00000 0.06578 0.06523 2.00496 A26 1.59118 -0.00286 0.00000 0.00108 0.00094 1.59211 A27 2.03090 -0.00237 0.00000 -0.00179 -0.00041 2.03049 A28 2.13966 0.00163 0.00000 -0.00086 -0.00192 2.13774 A29 2.10510 0.00088 0.00000 0.00091 0.00049 2.10560 A30 1.38229 0.00143 0.00000 0.00427 0.00408 1.38637 A31 1.23045 -0.00002 0.00000 -0.04412 -0.04378 1.18666 A32 2.15575 -0.00141 0.00000 0.05030 0.05019 2.20594 A33 2.11667 0.00093 0.00000 0.00240 0.00185 2.11852 A34 2.15839 0.00001 0.00000 -0.00105 -0.00187 2.15653 A35 2.00746 -0.00093 0.00000 -0.00163 -0.00028 2.00718 A36 1.42470 0.00227 0.00000 0.03879 0.03897 1.46367 D1 1.33039 -0.00281 0.00000 -0.01781 -0.01735 1.31305 D2 -1.71968 0.00019 0.00000 -0.01892 -0.01822 -1.73790 D3 -1.82368 0.00269 0.00000 -0.01320 -0.01260 -1.83628 D4 1.23158 -0.00008 0.00000 -0.01246 -0.01204 1.21954 D5 2.84633 -0.00116 0.00000 0.01180 0.01187 2.85820 D6 -0.18778 -0.00037 0.00000 0.01910 0.01918 -0.16859 D7 0.98693 0.00031 0.00000 -0.01652 -0.01653 0.97040 D8 -0.19879 0.00204 0.00000 0.01102 0.01128 -0.18751 D9 3.05029 0.00282 0.00000 0.01832 0.01860 3.06888 D10 -2.05819 0.00351 0.00000 -0.01730 -0.01712 -2.07531 D11 -0.42493 -0.00098 0.00000 0.03754 0.03741 -0.38752 D12 1.64874 0.00148 0.00000 0.05403 0.05448 1.70321 D13 -2.37029 -0.00183 0.00000 0.07876 0.07914 -2.29114 D14 -0.38347 -0.00086 0.00000 0.06539 0.06539 -0.31807 D15 -1.53708 0.00104 0.00000 -0.01466 -0.01451 -1.55158 D16 1.50862 0.00039 0.00000 -0.02119 -0.02108 1.48754 D17 0.29593 0.00101 0.00000 -0.01176 -0.01146 0.28447 D18 0.95085 0.00224 0.00000 -0.03331 -0.03317 0.91768 D19 -2.08675 0.00300 0.00000 -0.02652 -0.02631 -2.11307 D20 -0.49519 0.00121 0.00000 0.00106 0.00144 -0.49375 D21 1.52289 -0.00213 0.00000 0.01757 0.01712 1.54001 D22 -0.72721 -0.00237 0.00000 -0.00611 -0.00692 -0.73413 D23 -2.60647 -0.00146 0.00000 0.02962 0.02979 -2.57668 D24 -0.59333 -0.00162 0.00000 0.01037 0.01056 -0.58276 D25 -2.84342 -0.00186 0.00000 -0.01332 -0.01348 -2.85691 D26 1.56050 -0.00095 0.00000 0.02242 0.02323 1.58373 D27 -2.56307 -0.00197 0.00000 0.02463 0.02482 -2.53825 D28 1.47001 -0.00221 0.00000 0.00095 0.00077 1.47079 D29 -0.40925 -0.00130 0.00000 0.03668 0.03749 -0.37176 D30 1.59167 0.00065 0.00000 0.02538 0.02527 1.61695 D31 -2.72363 -0.00095 0.00000 -0.00209 -0.00368 -2.72732 D32 -0.56570 -0.00151 0.00000 0.01796 0.01789 -0.54782 D33 1.60214 -0.00147 0.00000 0.03077 0.03054 1.63268 D34 -1.62576 0.00011 0.00000 -0.01066 -0.01095 -1.63671 D35 1.43341 -0.00150 0.00000 -0.00932 -0.00967 1.42374 D36 -1.80775 0.00500 0.00000 -0.04395 -0.04353 -1.85128 D37 -2.90792 -0.00029 0.00000 0.00250 0.00240 -2.90552 D38 0.13581 0.00069 0.00000 0.00172 0.00133 0.13714 D39 1.24563 0.00328 0.00000 -0.04255 -0.04219 1.20344 D40 0.14547 -0.00201 0.00000 0.00390 0.00373 0.14920 D41 -3.09399 -0.00103 0.00000 0.00312 0.00267 -3.09132 D42 -0.59714 0.00275 0.00000 -0.04335 -0.04349 -0.64063 D43 -2.45183 0.00180 0.00000 -0.09408 -0.09435 -2.54618 D44 0.82063 0.00056 0.00000 -0.07903 -0.07936 0.74127 D45 -2.02528 0.00323 0.00000 -0.06628 -0.06603 -2.09131 D46 2.40321 0.00227 0.00000 -0.11701 -0.11690 2.28632 D47 -0.60751 0.00103 0.00000 -0.10196 -0.10190 -0.70941 D48 1.02413 0.00411 0.00000 -0.06687 -0.06691 0.95722 D49 -0.83057 0.00316 0.00000 -0.11759 -0.11777 -0.94834 D50 2.44189 0.00192 0.00000 -0.10255 -0.10278 2.33912 D51 0.23957 0.00030 0.00000 -0.01204 -0.01190 0.22767 D52 1.27110 0.00090 0.00000 -0.06767 -0.06742 1.20368 D53 -1.91159 0.00106 0.00000 -0.07603 -0.07567 -1.98726 D54 -1.02171 -0.00097 0.00000 0.05211 0.05212 -0.96959 D55 0.00982 -0.00037 0.00000 -0.00352 -0.00340 0.00642 D56 3.11032 -0.00021 0.00000 -0.01187 -0.01165 3.09867 D57 2.25616 -0.00203 0.00000 0.06798 0.06782 2.32399 D58 -2.99549 -0.00143 0.00000 0.01235 0.01230 -2.98319 D59 0.10500 -0.00127 0.00000 0.00400 0.00406 0.10906 D60 -0.48434 0.00124 0.00000 -0.00029 -0.00062 -0.48496 D61 -1.59092 -0.00004 0.00000 0.03337 0.03383 -1.55709 D62 1.58841 -0.00020 0.00000 0.04104 0.04146 1.62987 Item Value Threshold Converged? Maximum Force 0.012842 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.186194 0.001800 NO RMS Displacement 0.039422 0.001200 NO Predicted change in Energy=-6.206712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494677 -0.946569 0.592833 2 1 0 -0.635337 -1.249218 -0.014716 3 1 0 -2.207921 -1.759821 0.801806 4 6 0 -1.760566 0.298084 0.981744 5 1 0 -2.768804 0.535003 1.350112 6 1 0 -1.090580 1.161848 0.879516 7 6 0 -2.808950 -1.453630 -1.488270 8 1 0 -1.897798 -1.335378 -2.083997 9 1 0 -3.126300 -2.488993 -1.312974 10 6 0 -3.431640 -0.408955 -0.934602 11 1 0 -4.209715 -0.535059 -0.164237 12 6 0 -3.044522 0.966872 -1.219219 13 1 0 -3.859999 1.658951 -1.488472 14 6 0 -1.770923 1.345486 -1.321214 15 1 0 -0.945551 0.623879 -1.198962 16 1 0 -1.460471 2.366239 -1.572837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095070 0.000000 3 H 1.101710 1.844030 0.000000 4 C 1.330831 2.157132 2.113641 0.000000 5 H 2.095692 3.098045 2.425169 1.099258 0.000000 6 H 2.165850 2.611540 3.129000 1.097917 1.852250 7 C 2.513049 2.633959 2.387349 3.204462 3.465932 8 H 2.734795 2.425522 2.933290 3.476464 4.006256 9 H 2.945058 3.070410 2.418141 3.859891 4.045291 10 C 2.524661 3.061298 2.517428 2.639086 2.559360 11 H 2.848496 3.648090 2.537807 2.829440 2.348300 12 C 3.057255 3.487987 3.495611 2.634399 2.619922 13 H 4.088437 4.585613 4.434268 3.515899 3.242148 14 C 2.998901 3.119131 3.786966 2.529975 2.964563 15 H 2.445072 2.237669 3.358374 2.350717 3.135271 16 H 3.958029 4.022451 4.818919 3.300486 3.689009 6 7 8 9 10 6 H 0.000000 7 C 3.924275 0.000000 8 H 3.958555 1.095022 0.000000 9 H 4.720149 1.097003 1.853246 0.000000 10 C 3.352463 1.336277 2.128860 2.136108 0.000000 11 H 3.701070 2.135176 3.109815 2.512218 1.102163 12 C 2.874125 2.446775 2.713517 3.458103 1.457315 13 H 3.677521 3.285249 3.629172 4.215987 2.183231 14 C 2.310801 2.990060 2.790156 4.066982 2.446531 15 H 2.151863 2.805708 2.351330 3.802451 2.705046 16 H 2.757066 4.051783 3.762248 5.139629 3.463315 11 12 13 14 15 11 H 0.000000 12 C 2.174041 0.000000 13 H 2.586422 1.102938 0.000000 14 C 3.289795 1.332594 2.119074 0.000000 15 H 3.615046 2.126907 3.106315 1.103132 0.000000 16 H 4.237927 2.143010 2.503020 1.096189 1.854924 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 -1.524588 0.678843 0.224540 2 1 0 -1.598634 0.614611 1.315213 3 1 0 -2.160420 -0.042052 -0.313785 4 6 0 -0.681990 1.462897 -0.443590 5 1 0 -0.499555 1.260136 -1.508473 6 1 0 -0.056157 2.253610 -0.009394 7 6 0 -0.525413 -1.618604 0.421519 8 1 0 -0.275532 -1.412543 1.467545 9 1 0 -1.398895 -2.263269 0.263867 10 6 0 0.133039 -1.042980 -0.588795 11 1 0 -0.245879 -1.071592 -1.623380 12 6 0 1.329127 -0.237460 -0.378375 13 1 0 2.196342 -0.472790 -1.017931 14 6 0 1.445471 0.619788 0.635230 15 1 0 0.634033 0.753564 1.370466 16 1 0 2.350827 1.205420 0.832706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0558165 3.7501848 2.4967040 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 141.9508705407 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994318 -0.004398 -0.007521 -0.106094 Ang= -12.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106357736605 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0050 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 0.004098128 -0.002713912 0.011123233 2 1 0.006062874 0.000206563 0.006473276 3 1 0.002987721 -0.001907562 0.002864146 4 6 0.002421871 -0.002805564 0.010749640 5 1 0.002290245 0.003089770 0.009638598 6 1 0.002205585 -0.002407573 0.004182148 7 6 -0.004987173 -0.004117505 -0.002176399 8 1 -0.001803153 -0.000409390 -0.007211597 9 1 -0.000200440 -0.000187402 -0.000010001 10 6 -0.005226792 0.003497506 -0.006936560 11 1 -0.006001757 -0.000261372 -0.005706403 12 6 -0.006132135 -0.001446027 -0.015297747 13 1 -0.002051479 0.000349743 0.007251765 14 6 0.005924155 0.003685343 -0.011538160 15 1 0.001657590 0.004383062 -0.004423091 16 1 -0.001245240 0.001044322 0.001017154 ------------------------------------------------------------------- Cartesian Forces: Max 0.015297747 RMS 0.005260940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011813532 RMS 0.002884186 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00297 0.00514 0.00762 0.01038 0.01078 Eigenvalues --- 0.01398 0.01526 0.01609 0.01748 0.01834 Eigenvalues --- 0.02008 0.02165 0.02347 0.02498 0.02680 Eigenvalues --- 0.03057 0.04084 0.04271 0.04309 0.04933 Eigenvalues --- 0.06057 0.07232 0.07800 0.08046 0.08738 Eigenvalues --- 0.09710 0.10679 0.11304 0.26521 0.28655 Eigenvalues --- 0.29512 0.30901 0.32334 0.34002 0.35395 Eigenvalues --- 0.35464 0.36613 0.37124 0.41483 0.61413 Eigenvalues --- 0.70893 0.77561 Eigenvectors required to have negative eigenvalues: R4 R9 D49 D46 D50 1 0.41999 0.27586 -0.26841 -0.26376 -0.23317 D47 D43 D44 D13 R10 1 -0.22852 -0.20886 -0.17362 0.16843 -0.16577 RFO step: Lambda0=3.025886283D-03 Lambda=-1.32348252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.062 Iteration 1 RMS(Cart)= 0.03784558 RMS(Int)= 0.00100553 Iteration 2 RMS(Cart)= 0.00105010 RMS(Int)= 0.00038027 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00038027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06938 0.00160 0.00000 -0.00026 -0.00040 2.06898 R2 2.08193 0.00099 0.00000 0.00005 0.00028 2.08221 R3 2.51491 0.00171 0.00000 -0.00098 -0.00101 2.51389 R4 4.58357 0.01175 0.00000 0.20112 0.20102 4.78460 R5 4.75725 0.01181 0.00000 0.01666 0.01665 4.77390 R6 2.07730 0.00227 0.00000 -0.00152 -0.00170 2.07560 R7 2.07476 -0.00060 0.00000 -0.00023 -0.00011 2.07466 R8 4.78096 0.00998 0.00000 0.06771 0.06766 4.84862 R9 4.95094 0.01087 0.00000 0.13874 0.13859 5.08952 R10 4.06643 0.00607 0.00000 -0.06731 -0.06708 3.99936 R11 2.06929 0.00280 0.00000 -0.00157 -0.00147 2.06782 R12 2.07304 0.00023 0.00000 -0.00009 -0.00009 2.07295 R13 2.52520 0.00241 0.00000 -0.00080 -0.00062 2.52458 R14 2.08279 0.00028 0.00000 -0.00008 -0.00008 2.08270 R15 2.75393 0.00351 0.00000 0.00209 0.00196 2.75589 R16 2.08425 -0.00003 0.00000 0.00037 0.00037 2.08463 R17 2.51824 0.00888 0.00000 -0.00249 -0.00256 2.51568 R18 2.08462 -0.00074 0.00000 -0.00074 -0.00054 2.08408 R19 2.07150 0.00039 0.00000 0.00031 0.00031 2.07181 A1 1.99244 -0.00103 0.00000 -0.00303 -0.00261 1.98983 A2 2.18633 0.00075 0.00000 -0.00086 -0.00072 2.18561 A3 2.10087 0.00007 0.00000 0.00404 0.00346 2.10433 A4 1.64556 0.00056 0.00000 -0.01336 -0.01411 1.63145 A5 1.35693 0.00403 0.00000 -0.01258 -0.01308 1.34384 A6 2.07459 -0.00034 0.00000 0.00282 0.00233 2.07691 A7 2.19772 0.00059 0.00000 -0.00138 -0.00142 2.19630 A8 1.69310 0.00093 0.00000 -0.01365 -0.01357 1.67953 A9 2.00573 -0.00031 0.00000 -0.00180 -0.00128 2.00445 A10 1.78447 -0.00154 0.00000 0.03127 0.03148 1.81595 A11 1.15058 0.00008 0.00000 -0.01894 -0.01901 1.13157 A12 1.37292 0.00202 0.00000 -0.02728 -0.02738 1.34555 A13 1.50513 0.00215 0.00000 0.01667 0.01694 1.52207 A14 2.01481 0.00029 0.00000 0.00125 0.00108 2.01589 A15 2.12790 -0.00053 0.00000 -0.00234 -0.00199 2.12591 A16 2.13748 0.00013 0.00000 0.00134 0.00115 2.13863 A17 1.54359 0.00298 0.00000 -0.04970 -0.04961 1.49398 A18 1.20228 0.00081 0.00000 0.00718 0.00732 1.20960 A19 1.36909 0.00274 0.00000 -0.03217 -0.03179 1.33730 A20 2.10852 -0.00385 0.00000 0.03202 0.03155 2.14007 A21 2.12836 -0.00087 0.00000 0.00361 0.00347 2.13183 A22 2.13336 0.00124 0.00000 -0.00606 -0.00623 2.12713 A23 2.01756 -0.00029 0.00000 0.00250 0.00280 2.02036 A24 1.24591 0.00304 0.00000 -0.04808 -0.04789 1.19802 A25 2.00496 -0.00083 0.00000 0.06248 0.06195 2.06691 A26 1.59211 -0.00269 0.00000 -0.00284 -0.00294 1.58917 A27 2.03049 -0.00252 0.00000 -0.00140 -0.00013 2.03036 A28 2.13774 0.00174 0.00000 -0.00032 -0.00134 2.13640 A29 2.10560 0.00093 0.00000 -0.00004 -0.00036 2.10523 A30 1.38637 0.00123 0.00000 0.00550 0.00535 1.39172 A31 1.18666 0.00012 0.00000 -0.04278 -0.04243 1.14423 A32 2.20594 -0.00145 0.00000 0.04810 0.04791 2.25385 A33 2.11852 0.00082 0.00000 0.00231 0.00177 2.12030 A34 2.15653 0.00021 0.00000 -0.00131 -0.00219 2.15433 A35 2.00718 -0.00102 0.00000 -0.00133 0.00005 2.00723 A36 1.46367 0.00211 0.00000 0.04210 0.04229 1.50596 D1 1.31305 -0.00263 0.00000 -0.01733 -0.01693 1.29612 D2 -1.73790 0.00011 0.00000 -0.01931 -0.01871 -1.75661 D3 -1.83628 0.00256 0.00000 -0.00892 -0.00835 -1.84463 D4 1.21954 0.00001 0.00000 -0.00729 -0.00688 1.21266 D5 2.85820 -0.00101 0.00000 0.01663 0.01674 2.87494 D6 -0.16859 -0.00034 0.00000 0.02076 0.02085 -0.14774 D7 0.97040 0.00033 0.00000 -0.01277 -0.01280 0.95760 D8 -0.18751 0.00193 0.00000 0.01489 0.01516 -0.17236 D9 3.06888 0.00261 0.00000 0.01901 0.01927 3.08815 D10 -2.07531 0.00328 0.00000 -0.01451 -0.01439 -2.08970 D11 -0.38752 -0.00098 0.00000 0.03329 0.03312 -0.35440 D12 1.70321 0.00138 0.00000 0.05193 0.05235 1.75556 D13 -2.29114 -0.00209 0.00000 0.07425 0.07456 -2.21658 D14 -0.31807 -0.00101 0.00000 0.06012 0.06007 -0.25801 D15 -1.55158 0.00111 0.00000 -0.01152 -0.01147 -1.56305 D16 1.48754 0.00057 0.00000 -0.01521 -0.01518 1.47236 D17 0.28447 0.00113 0.00000 -0.00717 -0.00689 0.27758 D18 0.91768 0.00216 0.00000 -0.03145 -0.03132 0.88636 D19 -2.11307 0.00281 0.00000 -0.02774 -0.02757 -2.14063 D20 -0.49375 0.00116 0.00000 0.00159 0.00194 -0.49180 D21 1.54001 -0.00227 0.00000 0.00848 0.00803 1.54804 D22 -0.73413 -0.00236 0.00000 -0.01569 -0.01646 -0.75059 D23 -2.57668 -0.00146 0.00000 0.02420 0.02444 -2.55225 D24 -0.58276 -0.00179 0.00000 0.00131 0.00139 -0.58137 D25 -2.85691 -0.00188 0.00000 -0.02286 -0.02309 -2.88000 D26 1.58373 -0.00098 0.00000 0.01704 0.01780 1.60154 D27 -2.53825 -0.00206 0.00000 0.01663 0.01673 -2.52152 D28 1.47079 -0.00215 0.00000 -0.00755 -0.00775 1.46303 D29 -0.37176 -0.00125 0.00000 0.03235 0.03314 -0.33862 D30 1.61695 0.00066 0.00000 0.02036 0.02033 1.63727 D31 -2.72732 -0.00089 0.00000 -0.01023 -0.01161 -2.73893 D32 -0.54782 -0.00165 0.00000 0.00989 0.00979 -0.53803 D33 1.63268 -0.00156 0.00000 0.02288 0.02266 1.65534 D34 -1.63671 0.00014 0.00000 -0.01125 -0.01151 -1.64822 D35 1.42374 -0.00131 0.00000 -0.00784 -0.00812 1.41562 D36 -1.85128 0.00489 0.00000 -0.04615 -0.04582 -1.89710 D37 -2.90552 -0.00046 0.00000 -0.00420 -0.00437 -2.90989 D38 0.13714 0.00055 0.00000 -0.00344 -0.00382 0.13332 D39 1.20344 0.00334 0.00000 -0.04253 -0.04220 1.16124 D40 0.14920 -0.00201 0.00000 -0.00058 -0.00074 0.14846 D41 -3.09132 -0.00100 0.00000 0.00019 -0.00020 -3.09153 D42 -0.64063 0.00285 0.00000 -0.03885 -0.03895 -0.67958 D43 -2.54618 0.00208 0.00000 -0.09020 -0.09047 -2.63666 D44 0.74127 0.00078 0.00000 -0.07658 -0.07686 0.66441 D45 -2.09131 0.00332 0.00000 -0.06299 -0.06281 -2.15411 D46 2.28632 0.00255 0.00000 -0.11434 -0.11433 2.17199 D47 -0.70941 0.00125 0.00000 -0.10072 -0.10072 -0.81013 D48 0.95722 0.00423 0.00000 -0.06217 -0.06222 0.89500 D49 -0.94834 0.00347 0.00000 -0.11353 -0.11374 -1.06208 D50 2.33912 0.00217 0.00000 -0.09991 -0.10013 2.23898 D51 0.22767 0.00044 0.00000 -0.00871 -0.00862 0.21905 D52 1.20368 0.00114 0.00000 -0.06249 -0.06223 1.14145 D53 -1.98726 0.00131 0.00000 -0.07126 -0.07089 -2.05814 D54 -0.96959 -0.00102 0.00000 0.05117 0.05105 -0.91853 D55 0.00642 -0.00031 0.00000 -0.00262 -0.00256 0.00386 D56 3.09867 -0.00014 0.00000 -0.01138 -0.01121 3.08746 D57 2.32399 -0.00210 0.00000 0.06547 0.06522 2.38920 D58 -2.98319 -0.00140 0.00000 0.01169 0.01161 -2.97158 D59 0.10906 -0.00123 0.00000 0.00292 0.00295 0.11201 D60 -0.48496 0.00115 0.00000 -0.00142 -0.00180 -0.48676 D61 -1.55709 -0.00005 0.00000 0.03176 0.03210 -1.52499 D62 1.62987 -0.00023 0.00000 0.03983 0.04014 1.67001 Item Value Threshold Converged? Maximum Force 0.011814 0.000450 NO RMS Force 0.002884 0.000300 NO Maximum Displacement 0.179915 0.001800 NO RMS Displacement 0.037967 0.001200 NO Predicted change in Energy=-3.110583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483963 -0.951319 0.597616 2 1 0 -0.616622 -1.224563 -0.012116 3 1 0 -2.177709 -1.785550 0.789640 4 6 0 -1.776825 0.280063 1.007019 5 1 0 -2.784637 0.487922 1.391077 6 1 0 -1.131119 1.162055 0.904791 7 6 0 -2.834980 -1.450741 -1.498854 8 1 0 -1.964226 -1.341136 -2.152416 9 1 0 -3.145325 -2.482882 -1.294686 10 6 0 -3.417054 -0.397390 -0.918848 11 1 0 -4.147860 -0.507690 -0.101277 12 6 0 -3.034572 0.971204 -1.246652 13 1 0 -3.845716 1.638564 -1.583679 14 6 0 -1.763014 1.358221 -1.321202 15 1 0 -0.934730 0.652964 -1.140025 16 1 0 -1.455403 2.369017 -1.613877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094859 0.000000 3 H 1.101861 1.842421 0.000000 4 C 1.330294 2.156063 2.115353 0.000000 5 H 2.095888 3.098684 2.428737 1.098358 0.000000 6 H 2.164534 2.607944 3.130014 1.097860 1.850689 7 C 2.543591 2.680049 2.404435 3.224093 3.480323 8 H 2.818738 2.531899 2.983081 3.556042 4.071224 9 H 2.947306 3.102047 2.401451 3.847662 4.021082 10 C 2.518599 3.057581 2.526241 2.618828 2.553328 11 H 2.789552 3.604372 2.511603 2.733255 2.253162 12 C 3.082500 3.491698 3.532759 2.671823 2.693259 13 H 4.128367 4.592859 4.487699 3.582953 3.361404 14 C 3.015578 3.114273 3.809320 2.565781 3.026151 15 H 2.427917 2.213251 3.348874 2.336232 3.139406 16 H 3.989505 4.022811 4.853766 3.366918 3.786176 6 7 8 9 10 6 H 0.000000 7 C 3.937938 0.000000 8 H 4.038137 1.094243 0.000000 9 H 4.709596 1.096957 1.853180 0.000000 10 C 3.314065 1.335951 2.126748 2.136438 0.000000 11 H 3.591789 2.136872 3.109672 2.516085 1.102119 12 C 2.878935 2.443206 2.704249 3.456194 1.458354 13 H 3.713298 3.251551 3.569605 4.190511 2.184230 14 C 2.322244 3.011800 2.831596 4.082347 2.445385 15 H 2.116369 2.857496 2.461957 3.839815 2.704459 16 H 2.811691 4.062882 3.783406 5.147683 3.461813 11 12 13 14 15 11 H 0.000000 12 C 2.176791 0.000000 13 H 2.625874 1.103137 0.000000 14 C 3.264557 1.331240 2.117813 0.000000 15 H 3.570759 2.126496 3.105169 1.102845 0.000000 16 H 4.220513 2.140680 2.499614 1.096354 1.854852 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 -1.602663 0.484948 0.263500 2 1 0 -1.627403 0.428851 1.356641 3 1 0 -2.162019 -0.320165 -0.239502 4 6 0 -0.893416 1.360168 -0.444058 5 1 0 -0.737651 1.176873 -1.515753 6 1 0 -0.344638 2.220259 -0.038616 7 6 0 -0.295329 -1.692460 0.403604 8 1 0 -0.013747 -1.520119 1.446858 9 1 0 -1.101565 -2.419395 0.245929 10 6 0 0.246755 -0.992473 -0.596860 11 1 0 -0.174572 -1.002528 -1.615216 12 6 0 1.359400 -0.074895 -0.380369 13 1 0 2.261673 -0.247187 -0.991212 14 6 0 1.374794 0.804597 0.618860 15 1 0 0.540073 0.876178 1.336066 16 1 0 2.222605 1.467915 0.826745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0620133 3.6942870 2.4689097 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 141.7291291174 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997891 -0.003105 -0.007864 -0.064354 Ang= -7.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105993128394 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0050 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 0.003796371 -0.003149266 0.010473575 2 1 0.005784233 0.000217928 0.005732872 3 1 0.002982324 -0.001607802 0.002845311 4 6 0.002285067 -0.002643168 0.010212095 5 1 0.001868854 0.003227125 0.009598581 6 1 0.002259277 -0.002314018 0.004497601 7 6 -0.004922787 -0.003877091 -0.001410128 8 1 -0.001516087 -0.000436874 -0.006819250 9 1 -0.000221543 -0.000166389 -0.000036434 10 6 -0.004757484 0.002965762 -0.007308941 11 1 -0.006712409 -0.000334652 -0.005714866 12 6 -0.005778630 -0.002175956 -0.014923553 13 1 -0.002515531 0.000674832 0.007614572 14 6 0.006793885 0.003941876 -0.011316600 15 1 0.001795526 0.004520876 -0.004676665 16 1 -0.001141066 0.001156816 0.001231830 ------------------------------------------------------------------- Cartesian Forces: Max 0.014923553 RMS 0.005186626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011341920 RMS 0.002872778 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00246 0.00512 0.00762 0.01037 0.01076 Eigenvalues --- 0.01391 0.01519 0.01607 0.01746 0.01827 Eigenvalues --- 0.01998 0.02159 0.02338 0.02489 0.02665 Eigenvalues --- 0.03021 0.04046 0.04240 0.04277 0.04861 Eigenvalues --- 0.05996 0.07081 0.07698 0.07935 0.08695 Eigenvalues --- 0.09694 0.10568 0.11261 0.26329 0.28556 Eigenvalues --- 0.29421 0.30830 0.32221 0.33955 0.35365 Eigenvalues --- 0.35449 0.36602 0.37107 0.41263 0.61171 Eigenvalues --- 0.70662 0.77329 Eigenvectors required to have negative eigenvalues: R4 R9 D46 D49 D47 1 -0.42044 -0.31533 0.26444 0.25961 0.23090 D50 D43 D44 R10 D13 1 0.22607 0.20676 0.17322 0.17179 -0.15999 RFO step: Lambda0=2.474700408D-03 Lambda=-1.30534559D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.03756435 RMS(Int)= 0.00099411 Iteration 2 RMS(Cart)= 0.00103222 RMS(Int)= 0.00038146 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00038146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06898 0.00161 0.00000 -0.00011 -0.00026 2.06872 R2 2.08221 0.00084 0.00000 0.00001 0.00023 2.08244 R3 2.51389 0.00201 0.00000 -0.00095 -0.00098 2.51291 R4 4.78460 0.01103 0.00000 0.19381 0.19367 4.97826 R5 4.77390 0.01134 0.00000 0.01088 0.01089 4.78479 R6 2.07560 0.00251 0.00000 -0.00148 -0.00161 2.07398 R7 2.07466 -0.00050 0.00000 -0.00025 -0.00014 2.07451 R8 4.84862 0.00965 0.00000 0.06588 0.06580 4.91442 R9 5.08952 0.01049 0.00000 0.14827 0.14806 5.23758 R10 3.99936 0.00613 0.00000 -0.07326 -0.07291 3.92645 R11 2.06782 0.00267 0.00000 -0.00149 -0.00136 2.06646 R12 2.07295 0.00021 0.00000 -0.00008 -0.00008 2.07287 R13 2.52458 0.00206 0.00000 -0.00077 -0.00058 2.52400 R14 2.08270 0.00025 0.00000 -0.00002 -0.00002 2.08269 R15 2.75589 0.00357 0.00000 0.00177 0.00165 2.75754 R16 2.08463 -0.00007 0.00000 0.00044 0.00044 2.08507 R17 2.51568 0.00967 0.00000 -0.00224 -0.00228 2.51340 R18 2.08408 -0.00073 0.00000 -0.00062 -0.00039 2.08369 R19 2.07181 0.00042 0.00000 0.00033 0.00033 2.07214 A1 1.98983 -0.00113 0.00000 -0.00300 -0.00263 1.98720 A2 2.18561 0.00073 0.00000 -0.00034 -0.00023 2.18537 A3 2.10433 0.00020 0.00000 0.00347 0.00298 2.10731 A4 1.63145 0.00062 0.00000 -0.01039 -0.01114 1.62031 A5 1.34384 0.00410 0.00000 -0.01210 -0.01249 1.33135 A6 2.07691 -0.00038 0.00000 0.00298 0.00258 2.07949 A7 2.19630 0.00070 0.00000 -0.00083 -0.00095 2.19535 A8 1.67953 0.00093 0.00000 -0.01483 -0.01473 1.66479 A9 2.00445 -0.00038 0.00000 -0.00242 -0.00191 2.00254 A10 1.81595 -0.00148 0.00000 0.03253 0.03275 1.84870 A11 1.13157 0.00008 0.00000 -0.01773 -0.01783 1.11374 A12 1.34555 0.00198 0.00000 -0.03003 -0.03011 1.31544 A13 1.52207 0.00213 0.00000 0.01851 0.01881 1.54088 A14 2.01589 0.00026 0.00000 0.00091 0.00073 2.01662 A15 2.12591 -0.00047 0.00000 -0.00172 -0.00134 2.12457 A16 2.13863 0.00012 0.00000 0.00113 0.00093 2.13956 A17 1.49398 0.00307 0.00000 -0.05014 -0.04999 1.44399 A18 1.20960 0.00075 0.00000 0.00948 0.00960 1.21921 A19 1.33730 0.00277 0.00000 -0.02948 -0.02916 1.30814 A20 2.14007 -0.00397 0.00000 0.02904 0.02859 2.16866 A21 2.13183 -0.00093 0.00000 0.00306 0.00296 2.13479 A22 2.12713 0.00137 0.00000 -0.00561 -0.00578 2.12136 A23 2.02036 -0.00036 0.00000 0.00284 0.00308 2.02344 A24 1.19802 0.00325 0.00000 -0.04294 -0.04270 1.15532 A25 2.06691 -0.00100 0.00000 0.06222 0.06171 2.12862 A26 1.58917 -0.00263 0.00000 -0.00705 -0.00713 1.58204 A27 2.03036 -0.00273 0.00000 -0.00112 0.00009 2.03045 A28 2.13640 0.00188 0.00000 -0.00002 -0.00104 2.13536 A29 2.10523 0.00103 0.00000 -0.00081 -0.00108 2.10415 A30 1.39172 0.00107 0.00000 0.00742 0.00729 1.39902 A31 1.14423 0.00024 0.00000 -0.04296 -0.04260 1.10163 A32 2.25385 -0.00151 0.00000 0.04675 0.04648 2.30032 A33 2.12030 0.00074 0.00000 0.00264 0.00209 2.12239 A34 2.15433 0.00042 0.00000 -0.00193 -0.00293 2.15140 A35 2.00723 -0.00114 0.00000 -0.00113 0.00040 2.00763 A36 1.50596 0.00199 0.00000 0.04618 0.04639 1.55235 D1 1.29612 -0.00258 0.00000 -0.01867 -0.01826 1.27785 D2 -1.75661 0.00004 0.00000 -0.02060 -0.02001 -1.77662 D3 -1.84463 0.00253 0.00000 -0.00268 -0.00213 -1.84676 D4 1.21266 0.00008 0.00000 -0.00105 -0.00063 1.21203 D5 2.87494 -0.00102 0.00000 0.01788 0.01802 2.89296 D6 -0.14774 -0.00036 0.00000 0.02093 0.02106 -0.12668 D7 0.95760 0.00027 0.00000 -0.01233 -0.01239 0.94521 D8 -0.17236 0.00181 0.00000 0.01616 0.01643 -0.15592 D9 3.08815 0.00247 0.00000 0.01921 0.01948 3.10762 D10 -2.08970 0.00310 0.00000 -0.01405 -0.01397 -2.10367 D11 -0.35440 -0.00098 0.00000 0.03116 0.03098 -0.32341 D12 1.75556 0.00132 0.00000 0.05166 0.05210 1.80766 D13 -2.21658 -0.00238 0.00000 0.07068 0.07093 -2.14565 D14 -0.25801 -0.00117 0.00000 0.05666 0.05659 -0.20142 D15 -1.56305 0.00126 0.00000 -0.00749 -0.00751 -1.57056 D16 1.47236 0.00074 0.00000 -0.01015 -0.01020 1.46216 D17 0.27758 0.00128 0.00000 -0.00333 -0.00307 0.27451 D18 0.88636 0.00204 0.00000 -0.03249 -0.03236 0.85401 D19 -2.14063 0.00268 0.00000 -0.02987 -0.02970 -2.17033 D20 -0.49180 0.00113 0.00000 0.00214 0.00252 -0.48928 D21 1.54804 -0.00245 0.00000 0.00043 -0.00005 1.54799 D22 -0.75059 -0.00241 0.00000 -0.02503 -0.02579 -0.77639 D23 -2.55225 -0.00149 0.00000 0.02066 0.02098 -2.53127 D24 -0.58137 -0.00196 0.00000 -0.00665 -0.00668 -0.58805 D25 -2.88000 -0.00192 0.00000 -0.03211 -0.03242 -2.91242 D26 1.60154 -0.00100 0.00000 0.01358 0.01435 1.61589 D27 -2.52152 -0.00215 0.00000 0.01080 0.01084 -2.51068 D28 1.46303 -0.00211 0.00000 -0.01466 -0.01490 1.44813 D29 -0.33862 -0.00119 0.00000 0.03103 0.03187 -0.30675 D30 1.63727 0.00071 0.00000 0.01715 0.01722 1.65450 D31 -2.73893 -0.00080 0.00000 -0.01692 -0.01817 -2.75710 D32 -0.53803 -0.00177 0.00000 0.00326 0.00316 -0.53487 D33 1.65534 -0.00166 0.00000 0.01696 0.01674 1.67208 D34 -1.64822 0.00020 0.00000 -0.01375 -0.01402 -1.66224 D35 1.41562 -0.00118 0.00000 -0.00916 -0.00941 1.40621 D36 -1.89710 0.00495 0.00000 -0.04523 -0.04495 -1.94205 D37 -2.90989 -0.00058 0.00000 -0.00925 -0.00945 -2.91933 D38 0.13332 0.00048 0.00000 -0.00543 -0.00583 0.12749 D39 1.16124 0.00348 0.00000 -0.04033 -0.04003 1.12121 D40 0.14846 -0.00204 0.00000 -0.00436 -0.00453 0.14393 D41 -3.09153 -0.00098 0.00000 -0.00054 -0.00091 -3.09243 D42 -0.67958 0.00302 0.00000 -0.03563 -0.03567 -0.71525 D43 -2.63666 0.00233 0.00000 -0.09054 -0.09077 -2.72742 D44 0.66441 0.00096 0.00000 -0.07668 -0.07691 0.58750 D45 -2.15411 0.00346 0.00000 -0.06117 -0.06101 -2.21513 D46 2.17199 0.00278 0.00000 -0.11608 -0.11611 2.05588 D47 -0.81013 0.00140 0.00000 -0.10222 -0.10225 -0.91238 D48 0.89500 0.00442 0.00000 -0.05753 -0.05758 0.83742 D49 -1.06208 0.00374 0.00000 -0.11244 -0.11268 -1.17475 D50 2.23898 0.00236 0.00000 -0.09858 -0.09881 2.14017 D51 0.21905 0.00055 0.00000 -0.00623 -0.00619 0.21285 D52 1.14145 0.00133 0.00000 -0.05981 -0.05955 1.08190 D53 -2.05814 0.00152 0.00000 -0.06895 -0.06855 -2.12669 D54 -0.91853 -0.00107 0.00000 0.05083 0.05065 -0.86789 D55 0.00386 -0.00028 0.00000 -0.00275 -0.00271 0.00116 D56 3.08746 -0.00009 0.00000 -0.01188 -0.01171 3.07575 D57 2.38920 -0.00217 0.00000 0.06530 0.06497 2.45418 D58 -2.97158 -0.00139 0.00000 0.01172 0.01162 -2.95996 D59 0.11201 -0.00120 0.00000 0.00258 0.00262 0.11463 D60 -0.48676 0.00111 0.00000 -0.00280 -0.00324 -0.49000 D61 -1.52499 -0.00005 0.00000 0.03068 0.03097 -1.49401 D62 1.67001 -0.00026 0.00000 0.03913 0.03939 1.70940 Item Value Threshold Converged? Maximum Force 0.011342 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.179898 0.001800 NO RMS Displacement 0.037666 0.001200 NO Predicted change in Energy=-7.162431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474815 -0.954086 0.601422 2 1 0 -0.602710 -1.199869 -0.012939 3 1 0 -2.150425 -1.806638 0.777680 4 6 0 -1.790018 0.263518 1.033147 5 1 0 -2.794506 0.444151 1.436744 6 1 0 -1.167848 1.162101 0.930285 7 6 0 -2.861984 -1.449963 -1.509694 8 1 0 -2.035313 -1.350600 -2.218592 9 1 0 -3.165368 -2.478312 -1.278002 10 6 0 -3.400866 -0.387560 -0.905665 11 1 0 -4.085022 -0.482203 -0.046817 12 6 0 -3.023742 0.973050 -1.274256 13 1 0 -3.827733 1.611253 -1.678877 14 6 0 -1.755988 1.372818 -1.318751 15 1 0 -0.925532 0.688486 -1.078239 16 1 0 -1.451884 2.372594 -1.650936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094721 0.000000 3 H 1.101981 1.840834 0.000000 4 C 1.329774 2.155342 2.116767 0.000000 5 H 2.096286 3.099734 2.432130 1.097503 0.000000 6 H 2.163476 2.605371 3.130840 1.097784 1.848775 7 C 2.574286 2.721607 2.421903 3.248257 3.503387 8 H 2.902388 2.634383 3.032963 3.638592 4.142340 9 H 2.951858 3.130817 2.388950 3.840654 4.006017 10 C 2.510366 3.047373 2.532002 2.603406 2.558573 11 H 2.730581 3.555656 2.485274 2.643759 2.173596 12 C 3.103417 3.489110 3.563676 2.711018 2.771606 13 H 4.161364 4.591136 4.531006 3.650171 3.483788 14 C 3.029951 3.107075 3.828778 2.600602 3.087668 15 H 2.412678 2.192022 3.342221 2.320752 3.142913 16 H 4.017517 4.020774 4.883863 3.430283 3.880115 6 7 8 9 10 6 H 0.000000 7 C 3.955563 0.000000 8 H 4.120872 1.093523 0.000000 9 H 4.703108 1.096916 1.852962 0.000000 10 C 3.280020 1.335644 2.125078 2.136665 0.000000 11 H 3.488319 2.138315 3.109988 2.519133 1.102110 12 C 2.887919 2.439793 2.695943 3.454269 1.459226 13 H 3.752925 3.214395 3.503802 4.162207 2.185251 14 C 2.334196 3.037726 2.881794 4.101123 2.444421 15 H 2.077787 2.917013 2.586482 3.883990 2.704613 16 H 2.865078 4.076797 3.811141 5.158139 3.460117 11 12 13 14 15 11 H 0.000000 12 C 2.179606 0.000000 13 H 2.666903 1.103369 0.000000 14 C 3.237795 1.330035 2.116287 0.000000 15 H 3.523737 2.126472 3.104036 1.102639 0.000000 16 H 4.201961 2.138071 2.495011 1.096531 1.855061 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 -1.641998 0.339939 0.300407 2 1 0 -1.621813 0.298131 1.394144 3 1 0 -2.141265 -0.522787 -0.169484 4 6 0 -1.046251 1.268043 -0.442565 5 1 0 -0.926338 1.094708 -1.519640 6 1 0 -0.552504 2.172971 -0.065141 7 6 0 -0.117718 -1.732858 0.384230 8 1 0 0.209711 -1.595253 1.418469 9 1 0 -0.875970 -2.509861 0.227563 10 6 0 0.317877 -0.943668 -0.601357 11 1 0 -0.150327 -0.934090 -1.599024 12 6 0 1.370979 0.042138 -0.381119 13 1 0 2.299642 -0.095863 -0.960743 14 6 0 1.313166 0.938041 0.600211 15 1 0 0.460481 0.976235 1.298267 16 1 0 2.122050 1.645994 0.816748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0631464 3.6450735 2.4382722 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 141.5050454312 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998872 -0.002170 -0.007919 -0.046772 Ang= -5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105883375889 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0050 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 0.003710610 -0.003719146 0.009993224 2 1 0.005579515 0.000270943 0.005109135 3 1 0.002995105 -0.001392423 0.002924600 4 6 0.002214274 -0.002417527 0.009954637 5 1 0.001482794 0.003261136 0.009641086 6 1 0.002365957 -0.002221694 0.004842980 7 6 -0.004917872 -0.003717686 -0.000775651 8 1 -0.001273790 -0.000524241 -0.006541761 9 1 -0.000241893 -0.000146325 -0.000044675 10 6 -0.004639340 0.002562975 -0.007868581 11 1 -0.007439992 -0.000407014 -0.005724011 12 6 -0.005332548 -0.002946302 -0.014717337 13 1 -0.003033015 0.000990920 0.007902019 14 6 0.007628464 0.004279034 -0.011153078 15 1 0.001912747 0.004843993 -0.004990056 16 1 -0.001011016 0.001283357 0.001447469 ------------------------------------------------------------------- Cartesian Forces: Max 0.014717337 RMS 0.005203254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011141262 RMS 0.002917367 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00200 0.00510 0.00762 0.01036 0.01075 Eigenvalues --- 0.01383 0.01510 0.01605 0.01744 0.01819 Eigenvalues --- 0.01988 0.02153 0.02328 0.02478 0.02648 Eigenvalues --- 0.02985 0.04003 0.04199 0.04246 0.04784 Eigenvalues --- 0.05934 0.06923 0.07595 0.07831 0.08656 Eigenvalues --- 0.09672 0.10447 0.11216 0.26139 0.28452 Eigenvalues --- 0.29337 0.30753 0.32074 0.33904 0.35324 Eigenvalues --- 0.35439 0.36589 0.37087 0.41051 0.60964 Eigenvalues --- 0.70429 0.77097 Eigenvectors required to have negative eigenvalues: R4 R9 D46 D49 D47 1 -0.39679 -0.35609 0.26238 0.24954 0.23024 D50 D43 D44 R10 D53 1 0.21740 0.21120 0.17906 0.17791 0.15259 RFO step: Lambda0=1.999238662D-03 Lambda=-1.31898736D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.03884191 RMS(Int)= 0.00107198 Iteration 2 RMS(Cart)= 0.00108484 RMS(Int)= 0.00041159 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00041159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06872 0.00163 0.00000 0.00019 0.00003 2.06876 R2 2.08244 0.00079 0.00000 -0.00040 -0.00014 2.08230 R3 2.51291 0.00245 0.00000 0.00064 0.00063 2.51354 R4 4.97826 0.01053 0.00000 -0.17914 -0.17929 4.79897 R5 4.78479 0.01114 0.00000 -0.00917 -0.00919 4.77560 R6 2.07398 0.00275 0.00000 0.00098 0.00094 2.07492 R7 2.07451 -0.00034 0.00000 -0.00015 -0.00002 2.07449 R8 4.91442 0.00949 0.00000 -0.06237 -0.06244 4.85198 R9 5.23758 0.01029 0.00000 -0.15998 -0.16028 5.07730 R10 3.92645 0.00627 0.00000 0.08232 0.08276 4.00921 R11 2.06646 0.00257 0.00000 0.00159 0.00170 2.06816 R12 2.07287 0.00019 0.00000 0.00002 0.00002 2.07289 R13 2.52400 0.00180 0.00000 0.00061 0.00083 2.52483 R14 2.08269 0.00019 0.00000 0.00002 0.00002 2.08271 R15 2.75754 0.00368 0.00000 -0.00121 -0.00134 2.75620 R16 2.08507 -0.00011 0.00000 -0.00059 -0.00059 2.08447 R17 2.51340 0.01054 0.00000 0.00274 0.00264 2.51604 R18 2.08369 -0.00078 0.00000 0.00085 0.00106 2.08475 R19 2.07214 0.00045 0.00000 -0.00040 -0.00040 2.07174 A1 1.98720 -0.00126 0.00000 0.00268 0.00304 1.99025 A2 2.18537 0.00076 0.00000 -0.00031 -0.00027 2.18511 A3 2.10731 0.00031 0.00000 -0.00249 -0.00291 2.10440 A4 1.62031 0.00070 0.00000 0.00755 0.00676 1.62707 A5 1.33135 0.00424 0.00000 0.01343 0.01302 1.34438 A6 2.07949 -0.00047 0.00000 -0.00150 -0.00186 2.07764 A7 2.19535 0.00084 0.00000 -0.00008 -0.00030 2.19505 A8 1.66479 0.00096 0.00000 0.01643 0.01652 1.68131 A9 2.00254 -0.00043 0.00000 0.00177 0.00234 2.00488 A10 1.84870 -0.00145 0.00000 -0.03690 -0.03663 1.81207 A11 1.11374 0.00006 0.00000 0.01844 0.01835 1.13208 A12 1.31544 0.00198 0.00000 0.03493 0.03482 1.35026 A13 1.54088 0.00214 0.00000 -0.02086 -0.02055 1.52034 A14 2.01662 0.00024 0.00000 -0.00036 -0.00055 2.01607 A15 2.12457 -0.00042 0.00000 0.00064 0.00102 2.12559 A16 2.13956 0.00010 0.00000 -0.00063 -0.00084 2.13872 A17 1.44399 0.00322 0.00000 0.04838 0.04847 1.49247 A18 1.21921 0.00068 0.00000 -0.00876 -0.00865 1.21056 A19 1.30814 0.00285 0.00000 0.02492 0.02521 1.33336 A20 2.16866 -0.00416 0.00000 -0.02599 -0.02651 2.14215 A21 2.13479 -0.00103 0.00000 -0.00220 -0.00230 2.13250 A22 2.12136 0.00157 0.00000 0.00472 0.00461 2.12596 A23 2.02344 -0.00045 0.00000 -0.00294 -0.00276 2.02068 A24 1.15532 0.00347 0.00000 0.04099 0.04127 1.19659 A25 2.12862 -0.00113 0.00000 -0.06582 -0.06627 2.06235 A26 1.58204 -0.00259 0.00000 0.01026 0.01023 1.59227 A27 2.03045 -0.00301 0.00000 0.00060 0.00185 2.03229 A28 2.13536 0.00213 0.00000 -0.00137 -0.00247 2.13288 A29 2.10415 0.00110 0.00000 0.00304 0.00281 2.10696 A30 1.39902 0.00092 0.00000 -0.00913 -0.00930 1.38972 A31 1.10163 0.00035 0.00000 0.04334 0.04372 1.14535 A32 2.30032 -0.00159 0.00000 -0.04686 -0.04717 2.25315 A33 2.12239 0.00067 0.00000 -0.00340 -0.00398 2.11841 A34 2.15140 0.00066 0.00000 0.00280 0.00165 2.15305 A35 2.00763 -0.00132 0.00000 0.00116 0.00285 2.01048 A36 1.55235 0.00192 0.00000 -0.04920 -0.04894 1.50340 D1 1.27785 -0.00261 0.00000 0.02136 0.02183 1.29968 D2 -1.77662 -0.00005 0.00000 0.02301 0.02365 -1.75297 D3 -1.84676 0.00252 0.00000 -0.00314 -0.00257 -1.84933 D4 1.21203 0.00012 0.00000 -0.00460 -0.00417 1.20786 D5 2.89296 -0.00108 0.00000 -0.01832 -0.01816 2.87479 D6 -0.12668 -0.00039 0.00000 -0.02041 -0.02024 -0.14693 D7 0.94521 0.00019 0.00000 0.01559 0.01549 0.96070 D8 -0.15592 0.00171 0.00000 -0.01681 -0.01651 -0.17244 D9 3.10762 0.00240 0.00000 -0.01891 -0.01859 3.08903 D10 -2.10367 0.00298 0.00000 0.01709 0.01714 -2.08652 D11 -0.32341 -0.00094 0.00000 -0.03368 -0.03382 -0.35723 D12 1.80766 0.00129 0.00000 -0.05383 -0.05338 1.75428 D13 -2.14565 -0.00270 0.00000 -0.06931 -0.06912 -2.21478 D14 -0.20142 -0.00137 0.00000 -0.05670 -0.05675 -0.25817 D15 -1.57056 0.00141 0.00000 0.00559 0.00557 -1.56499 D16 1.46216 0.00089 0.00000 0.00736 0.00728 1.46944 D17 0.27451 0.00143 0.00000 0.00080 0.00109 0.27560 D18 0.85401 0.00197 0.00000 0.03647 0.03657 0.89058 D19 -2.17033 0.00264 0.00000 0.03465 0.03482 -2.13551 D20 -0.48928 0.00113 0.00000 -0.00239 -0.00196 -0.49124 D21 1.54799 -0.00268 0.00000 0.00617 0.00564 1.55362 D22 -0.77639 -0.00253 0.00000 0.03379 0.03297 -0.74342 D23 -2.53127 -0.00154 0.00000 -0.01950 -0.01908 -2.55035 D24 -0.58805 -0.00213 0.00000 0.01206 0.01195 -0.57609 D25 -2.91242 -0.00198 0.00000 0.03967 0.03928 -2.87314 D26 1.61589 -0.00100 0.00000 -0.01362 -0.01277 1.60312 D27 -2.51068 -0.00226 0.00000 -0.00767 -0.00767 -2.51835 D28 1.44813 -0.00211 0.00000 0.01994 0.01966 1.46779 D29 -0.30675 -0.00113 0.00000 -0.03335 -0.03239 -0.33914 D30 1.65450 0.00086 0.00000 -0.01916 -0.01898 1.63552 D31 -2.75710 -0.00069 0.00000 0.02039 0.01907 -2.73803 D32 -0.53487 -0.00189 0.00000 0.00017 0.00004 -0.53483 D33 1.67208 -0.00179 0.00000 -0.01352 -0.01373 1.65835 D34 -1.66224 0.00025 0.00000 0.01683 0.01656 -1.64568 D35 1.40621 -0.00108 0.00000 0.01148 0.01124 1.41745 D36 -1.94205 0.00510 0.00000 0.04326 0.04357 -1.89849 D37 -2.91933 -0.00068 0.00000 0.01362 0.01341 -2.90592 D38 0.12749 0.00042 0.00000 0.00792 0.00752 0.13501 D39 1.12121 0.00367 0.00000 0.03756 0.03789 1.15910 D40 0.14393 -0.00210 0.00000 0.00792 0.00774 0.15166 D41 -3.09243 -0.00101 0.00000 0.00222 0.00184 -3.09059 D42 -0.71525 0.00321 0.00000 0.03541 0.03548 -0.67977 D43 -2.72742 0.00257 0.00000 0.09698 0.09674 -2.63069 D44 0.58750 0.00109 0.00000 0.08193 0.08163 0.66913 D45 -2.21513 0.00365 0.00000 0.05884 0.05908 -2.15605 D46 2.05588 0.00301 0.00000 0.12041 0.12034 2.17622 D47 -0.91238 0.00153 0.00000 0.10536 0.10523 -0.80715 D48 0.83742 0.00464 0.00000 0.05349 0.05353 0.89095 D49 -1.17475 0.00400 0.00000 0.11506 0.11479 -1.05996 D50 2.14017 0.00252 0.00000 0.10001 0.09968 2.23985 D51 0.21285 0.00064 0.00000 0.00510 0.00509 0.21794 D52 1.08190 0.00150 0.00000 0.05927 0.05945 1.14135 D53 -2.12669 0.00169 0.00000 0.06979 0.07014 -2.05655 D54 -0.86789 -0.00108 0.00000 -0.05297 -0.05309 -0.92098 D55 0.00116 -0.00022 0.00000 0.00120 0.00127 0.00242 D56 3.07575 -0.00003 0.00000 0.01172 0.01196 3.08771 D57 2.45418 -0.00223 0.00000 -0.06838 -0.06872 2.38546 D58 -2.95996 -0.00137 0.00000 -0.01421 -0.01436 -2.97432 D59 0.11463 -0.00118 0.00000 -0.00369 -0.00367 0.11097 D60 -0.49000 0.00108 0.00000 0.00459 0.00410 -0.48590 D61 -1.49401 -0.00003 0.00000 -0.03035 -0.02993 -1.52394 D62 1.70940 -0.00028 0.00000 -0.04013 -0.03978 1.66962 Item Value Threshold Converged? Maximum Force 0.011141 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.191141 0.001800 NO RMS Displacement 0.038800 0.001200 NO Predicted change in Energy= 9.504899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483826 -0.952595 0.600572 2 1 0 -0.613602 -1.226237 -0.004640 3 1 0 -2.178242 -1.786701 0.790960 4 6 0 -1.778790 0.279323 1.006230 5 1 0 -2.787891 0.488391 1.385189 6 1 0 -1.132228 1.160575 0.903996 7 6 0 -2.833380 -1.448030 -1.499726 8 1 0 -1.962754 -1.335902 -2.153327 9 1 0 -3.141939 -2.480926 -1.296837 10 6 0 -3.416621 -0.396269 -0.917710 11 1 0 -4.144456 -0.507960 -0.097678 12 6 0 -3.036053 0.972947 -1.245869 13 1 0 -3.847652 1.642206 -1.577729 14 6 0 -1.763414 1.356245 -1.324512 15 1 0 -0.937766 0.646865 -1.145248 16 1 0 -1.455142 2.366809 -1.617158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094738 0.000000 3 H 1.101904 1.842606 0.000000 4 C 1.330107 2.155512 2.115267 0.000000 5 H 2.095865 3.098243 2.429161 1.098001 0.000000 6 H 2.163603 2.606044 3.129435 1.097771 1.850568 7 C 2.545193 2.685496 2.406480 3.221137 3.474842 8 H 2.821392 2.539506 2.986382 3.553251 4.065709 9 H 2.947082 3.104272 2.401990 3.844641 4.016896 10 C 2.519996 3.062591 2.527140 2.615427 2.545833 11 H 2.786432 3.604373 2.508157 2.726683 2.243185 12 C 3.086497 3.499333 3.535557 2.670913 2.686790 13 H 4.131061 4.600180 4.489435 3.579733 3.351606 14 C 3.019083 3.119831 3.811222 2.567559 3.024104 15 H 2.429886 2.216885 3.348123 2.339074 3.138661 16 H 3.992192 4.027205 4.855260 3.368161 3.784014 6 7 8 9 10 6 H 0.000000 7 C 3.934034 0.000000 8 H 4.033534 1.094421 0.000000 9 H 4.705650 1.096927 1.853411 0.000000 10 C 3.310715 1.336081 2.126827 2.136582 0.000000 11 H 3.586207 2.137379 3.109823 2.517065 1.102120 12 C 2.877790 2.442672 2.703005 3.455872 1.458517 13 H 3.710049 3.253366 3.571174 4.192512 2.185588 14 C 2.324421 3.006573 2.823885 4.077374 2.443336 15 H 2.121583 2.847383 2.449120 3.829417 2.699005 16 H 2.813448 4.057872 3.775609 5.142804 3.459947 11 12 13 14 15 11 H 0.000000 12 C 2.177150 0.000000 13 H 2.627139 1.103056 0.000000 14 C 3.263395 1.331433 2.118948 0.000000 15 H 3.565654 2.125856 3.105670 1.103200 0.000000 16 H 4.219660 2.140091 2.500142 1.096318 1.857036 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 -1.610714 0.468586 0.262924 2 1 0 -1.638698 0.415065 1.355995 3 1 0 -2.160257 -0.343155 -0.240337 4 6 0 -0.907483 1.349038 -0.443798 5 1 0 -0.745394 1.165603 -1.514164 6 1 0 -0.368539 2.214522 -0.036886 7 6 0 -0.275456 -1.693649 0.403741 8 1 0 0.006252 -1.517559 1.446521 9 1 0 -1.074152 -2.429201 0.247868 10 6 0 0.256973 -0.987785 -0.597952 11 1 0 -0.167646 -0.999560 -1.614923 12 6 0 1.361037 -0.059442 -0.382327 13 1 0 2.263193 -0.217919 -0.996927 14 6 0 1.366892 0.815294 0.621424 15 1 0 0.530438 0.872366 1.338458 16 1 0 2.207308 1.487583 0.830326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0695136 3.6876196 2.4706983 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 141.7390843520 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 0.001764 0.007948 0.041484 Ang= 4.85 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) = 0.105969811488 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0050 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 0.003707343 -0.003374780 0.010351046 2 1 0.005790477 0.000175749 0.005681895 3 1 0.003004741 -0.001598596 0.002796045 4 6 0.002590086 -0.002414801 0.010095033 5 1 0.001664198 0.003313862 0.009793848 6 1 0.002271018 -0.002191367 0.004480907 7 6 -0.004905049 -0.003834866 -0.001286987 8 1 -0.001665367 -0.000467074 -0.006818935 9 1 -0.000192237 -0.000172028 -0.000007725 10 6 -0.004857446 0.002871445 -0.007461650 11 1 -0.006845974 -0.000398421 -0.005849119 12 6 -0.005562423 -0.002342778 -0.014727093 13 1 -0.002406807 0.000572657 0.007580322 14 6 0.006581265 0.003988963 -0.011160256 15 1 0.001739967 0.004809454 -0.004709129 16 1 -0.000913794 0.001062583 0.001241797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014727093 RMS 0.005169884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011341061 RMS 0.002889268 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00164 0.00304 0.00547 0.01014 0.01089 Eigenvalues --- 0.01422 0.01522 0.01603 0.01744 0.01823 Eigenvalues --- 0.02002 0.02115 0.02276 0.02491 0.02672 Eigenvalues --- 0.03070 0.04047 0.04244 0.04285 0.04756 Eigenvalues --- 0.05994 0.06939 0.07589 0.07914 0.08684 Eigenvalues --- 0.09693 0.10565 0.11259 0.26332 0.28540 Eigenvalues --- 0.29418 0.30829 0.32222 0.33958 0.35361 Eigenvalues --- 0.35449 0.36602 0.37105 0.41197 0.60880 Eigenvalues --- 0.70396 0.77318 Eigenvectors required to have negative eigenvalues: R9 R10 D46 D47 D49 1 -0.41024 0.29574 0.28000 0.25452 0.23327 D50 D43 D44 D25 D57 1 0.20778 0.19467 0.16919 0.16772 -0.16291 RFO step: Lambda0=1.782051084D-03 Lambda=-1.33278293D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.03628410 RMS(Int)= 0.00112972 Iteration 2 RMS(Cart)= 0.00107671 RMS(Int)= 0.00042499 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00042499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 0.00163 0.00000 0.00274 0.00273 2.07149 R2 2.08230 0.00090 0.00000 -0.00305 -0.00290 2.07939 R3 2.51354 0.00232 0.00000 -0.00200 -0.00174 2.51180 R4 4.79897 0.01100 0.00000 0.06420 0.06399 4.86296 R5 4.77560 0.01134 0.00000 0.01204 0.01215 4.78775 R6 2.07492 0.00275 0.00000 -0.00836 -0.00821 2.06671 R7 2.07449 -0.00042 0.00000 -0.00232 -0.00206 2.07243 R8 4.85198 0.00956 0.00000 0.07515 0.07468 4.92666 R9 5.07730 0.01050 0.00000 0.20686 0.20638 5.28368 R10 4.00921 0.00607 0.00000 -0.11302 -0.11237 3.89684 R11 2.06816 0.00257 0.00000 0.00101 0.00104 2.06920 R12 2.07289 0.00021 0.00000 -0.00028 -0.00028 2.07261 R13 2.52483 0.00194 0.00000 -0.00149 -0.00149 2.52334 R14 2.08271 0.00021 0.00000 0.00055 0.00055 2.08326 R15 2.75620 0.00369 0.00000 0.00076 0.00056 2.75676 R16 2.08447 -0.00016 0.00000 0.00160 0.00160 2.08607 R17 2.51604 0.00969 0.00000 0.00032 0.00040 2.51644 R18 2.08475 -0.00099 0.00000 -0.00044 0.00018 2.08492 R19 2.07174 0.00039 0.00000 0.00098 0.00098 2.07272 A1 1.99025 -0.00119 0.00000 -0.00501 -0.00500 1.98525 A2 2.18511 0.00081 0.00000 -0.00214 -0.00199 2.18311 A3 2.10440 0.00017 0.00000 0.00681 0.00664 2.11105 A4 1.62707 0.00059 0.00000 0.02695 0.02684 1.65391 A5 1.34438 0.00414 0.00000 -0.01498 -0.01511 1.32927 A6 2.07764 -0.00047 0.00000 0.00694 0.00694 2.08458 A7 2.19505 0.00081 0.00000 0.00006 -0.00020 2.19485 A8 1.68131 0.00093 0.00000 -0.01306 -0.01311 1.66820 A9 2.00488 -0.00040 0.00000 -0.00683 -0.00658 1.99830 A10 1.81207 -0.00142 0.00000 0.03281 0.03304 1.84512 A11 1.13208 0.00007 0.00000 -0.01726 -0.01743 1.11466 A12 1.35026 0.00188 0.00000 -0.03788 -0.03830 1.31196 A13 1.52034 0.00214 0.00000 0.03593 0.03622 1.55656 A14 2.01607 0.00025 0.00000 0.00138 0.00140 2.01747 A15 2.12559 -0.00045 0.00000 -0.00303 -0.00305 2.12254 A16 2.13872 0.00011 0.00000 0.00150 0.00150 2.14022 A17 1.49247 0.00314 0.00000 -0.02847 -0.02845 1.46401 A18 1.21056 0.00072 0.00000 0.01569 0.01581 1.22637 A19 1.33336 0.00286 0.00000 -0.01931 -0.01918 1.31418 A20 2.14215 -0.00410 0.00000 0.02749 0.02702 2.16918 A21 2.13250 -0.00102 0.00000 0.00045 0.00050 2.13300 A22 2.12596 0.00148 0.00000 0.00043 -0.00010 2.12587 A23 2.02068 -0.00037 0.00000 0.00132 0.00149 2.02217 A24 1.19659 0.00334 0.00000 -0.02537 -0.02497 1.17163 A25 2.06235 -0.00103 0.00000 0.06519 0.06502 2.12737 A26 1.59227 -0.00260 0.00000 -0.02871 -0.02862 1.56365 A27 2.03229 -0.00284 0.00000 -0.00848 -0.00771 2.02458 A28 2.13288 0.00207 0.00000 0.00704 0.00592 2.13881 A29 2.10696 0.00095 0.00000 0.00050 0.00084 2.10781 A30 1.38972 0.00105 0.00000 0.01897 0.01881 1.40852 A31 1.14535 0.00028 0.00000 -0.04853 -0.04809 1.09726 A32 2.25315 -0.00153 0.00000 0.04691 0.04642 2.29957 A33 2.11841 0.00073 0.00000 0.01127 0.01063 2.12904 A34 2.15305 0.00055 0.00000 -0.00469 -0.00603 2.14702 A35 2.01048 -0.00128 0.00000 -0.00716 -0.00524 2.00524 A36 1.50340 0.00202 0.00000 0.06945 0.06985 1.57325 D1 1.29968 -0.00266 0.00000 -0.02199 -0.02187 1.27781 D2 -1.75297 -0.00005 0.00000 -0.01788 -0.01784 -1.77081 D3 -1.84933 0.00256 0.00000 0.03227 0.03279 -1.81654 D4 1.20786 0.00012 0.00000 0.02790 0.02848 1.23635 D5 2.87479 -0.00102 0.00000 0.00892 0.00925 2.88404 D6 -0.14693 -0.00036 0.00000 0.00747 0.00784 -0.13908 D7 0.96070 0.00023 0.00000 -0.02399 -0.02397 0.93673 D8 -0.17244 0.00182 0.00000 0.01387 0.01414 -0.15830 D9 3.08903 0.00248 0.00000 0.01242 0.01274 3.10177 D10 -2.08652 0.00307 0.00000 -0.01904 -0.01908 -2.10560 D11 -0.35723 -0.00096 0.00000 0.02663 0.02667 -0.33056 D12 1.75428 0.00138 0.00000 0.03672 0.03707 1.79135 D13 -2.21478 -0.00248 0.00000 0.04088 0.04097 -2.17381 D14 -0.25817 -0.00122 0.00000 0.03093 0.03083 -0.22733 D15 -1.56499 0.00130 0.00000 0.00473 0.00420 -1.56079 D16 1.46944 0.00080 0.00000 0.00637 0.00576 1.47521 D17 0.27560 0.00133 0.00000 0.01284 0.01281 0.28841 D18 0.89058 0.00202 0.00000 -0.03132 -0.03081 0.85977 D19 -2.13551 0.00266 0.00000 -0.03353 -0.03295 -2.16846 D20 -0.49124 0.00117 0.00000 0.00092 0.00183 -0.48941 D21 1.55362 -0.00262 0.00000 -0.03604 -0.03668 1.51694 D22 -0.74342 -0.00256 0.00000 -0.06723 -0.06779 -0.81121 D23 -2.55035 -0.00150 0.00000 -0.00984 -0.00913 -2.55948 D24 -0.57609 -0.00205 0.00000 -0.04810 -0.04879 -0.62488 D25 -2.87314 -0.00199 0.00000 -0.07929 -0.07990 -2.95304 D26 1.60312 -0.00093 0.00000 -0.02190 -0.02123 1.58189 D27 -2.51835 -0.00219 0.00000 -0.02576 -0.02604 -2.54439 D28 1.46779 -0.00214 0.00000 -0.05695 -0.05714 1.41065 D29 -0.33914 -0.00108 0.00000 0.00044 0.00152 -0.33762 D30 1.63552 0.00083 0.00000 -0.00371 -0.00327 1.63225 D31 -2.73803 -0.00079 0.00000 -0.03926 -0.03962 -2.77765 D32 -0.53483 -0.00185 0.00000 -0.03085 -0.03092 -0.56575 D33 1.65835 -0.00169 0.00000 -0.01369 -0.01398 1.64438 D34 -1.64568 0.00015 0.00000 -0.02006 -0.02031 -1.66599 D35 1.41745 -0.00118 0.00000 -0.02215 -0.02236 1.39509 D36 -1.89849 0.00499 0.00000 -0.01756 -0.01744 -1.91592 D37 -2.90592 -0.00072 0.00000 -0.00456 -0.00476 -2.91068 D38 0.13501 0.00034 0.00000 0.02281 0.02249 0.15750 D39 1.15910 0.00357 0.00000 -0.01983 -0.01966 1.13944 D40 0.15166 -0.00214 0.00000 -0.00683 -0.00698 0.14469 D41 -3.09059 -0.00108 0.00000 0.02054 0.02027 -3.07032 D42 -0.67977 0.00298 0.00000 -0.01081 -0.01059 -0.69036 D43 -2.63069 0.00225 0.00000 -0.07737 -0.07738 -2.70807 D44 0.66913 0.00092 0.00000 -0.07063 -0.07080 0.59832 D45 -2.15605 0.00348 0.00000 -0.04715 -0.04698 -2.20303 D46 2.17622 0.00274 0.00000 -0.11371 -0.11377 2.06245 D47 -0.80715 0.00141 0.00000 -0.10697 -0.10719 -0.91435 D48 0.89095 0.00443 0.00000 -0.02147 -0.02141 0.86955 D49 -1.05996 0.00370 0.00000 -0.08803 -0.08820 -1.14816 D50 2.23985 0.00237 0.00000 -0.08129 -0.08162 2.15823 D51 0.21794 0.00060 0.00000 0.00456 0.00415 0.22209 D52 1.14135 0.00142 0.00000 -0.05208 -0.05218 1.08917 D53 -2.05655 0.00157 0.00000 -0.06550 -0.06531 -2.12186 D54 -0.92098 -0.00112 0.00000 0.05679 0.05662 -0.86436 D55 0.00242 -0.00030 0.00000 0.00015 0.00029 0.00271 D56 3.08771 -0.00015 0.00000 -0.01327 -0.01284 3.07487 D57 2.38546 -0.00218 0.00000 0.06457 0.06423 2.44969 D58 -2.97432 -0.00135 0.00000 0.00793 0.00790 -2.96642 D59 0.11097 -0.00120 0.00000 -0.00549 -0.00523 0.10574 D60 -0.48590 0.00108 0.00000 -0.00444 -0.00491 -0.49081 D61 -1.52394 -0.00009 0.00000 0.02501 0.02571 -1.49824 D62 1.66962 -0.00028 0.00000 0.03738 0.03791 1.70753 Item Value Threshold Converged? Maximum Force 0.011341 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.195326 0.001800 NO RMS Displacement 0.036536 0.001200 NO Predicted change in Energy=-1.201552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484803 -0.956948 0.605963 2 1 0 -0.629107 -1.214446 -0.028937 3 1 0 -2.166451 -1.799991 0.794220 4 6 0 -1.773537 0.265767 1.039946 5 1 0 -2.763588 0.467774 1.458359 6 1 0 -1.137679 1.152265 0.928049 7 6 0 -2.856217 -1.455751 -1.512959 8 1 0 -2.007302 -1.356954 -2.197463 9 1 0 -3.172403 -2.483206 -1.295506 10 6 0 -3.399873 -0.393240 -0.914200 11 1 0 -4.103355 -0.489888 -0.070941 12 6 0 -3.027850 0.969197 -1.279589 13 1 0 -3.839027 1.601168 -1.681092 14 6 0 -1.761895 1.380604 -1.316718 15 1 0 -0.921524 0.708184 -1.074049 16 1 0 -1.469144 2.384204 -1.648573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096184 0.000000 3 H 1.100367 1.839532 0.000000 4 C 1.329188 2.154823 2.117102 0.000000 5 H 2.095640 3.098052 2.437296 1.093654 0.000000 6 H 2.161716 2.603036 3.129233 1.096683 1.842101 7 C 2.572821 2.687111 2.432561 3.263915 3.540800 8 H 2.879619 2.573370 3.028495 3.628869 4.155315 9 H 2.965306 3.111639 2.417783 3.868852 4.056992 10 C 2.509214 3.022451 2.533570 2.626394 2.602929 11 H 2.744660 3.549246 2.493286 2.689449 2.247410 12 C 3.105855 3.476549 3.565263 2.729168 2.796001 13 H 4.161363 4.578306 4.526871 3.667913 3.506751 14 C 3.039347 3.110606 3.838738 2.607079 3.088317 15 H 2.431540 2.207776 3.366188 2.321773 3.140715 16 H 4.030692 4.034745 4.894994 3.436359 3.873154 6 7 8 9 10 6 H 0.000000 7 C 3.964044 0.000000 8 H 4.101372 1.094973 0.000000 9 H 4.722388 1.096778 1.854570 0.000000 10 C 3.301513 1.335292 2.124798 2.136608 0.000000 11 H 3.534103 2.137208 3.109235 2.517846 1.102413 12 C 2.912031 2.442190 2.700924 3.455464 1.458816 13 H 3.782381 3.215422 3.517434 4.156341 2.181431 14 C 2.341103 3.046467 2.886202 4.113272 2.447757 15 H 2.062117 2.935693 2.589550 3.911581 2.716781 16 H 2.875156 4.085049 3.819314 5.168890 3.461389 11 12 13 14 15 11 H 0.000000 12 C 2.178639 0.000000 13 H 2.652351 1.103902 0.000000 14 C 3.245479 1.331644 2.120352 0.000000 15 H 3.544806 2.132365 3.110907 1.103295 0.000000 16 H 4.205758 2.137278 2.496107 1.096834 1.854456 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 -1.650166 0.303329 0.289650 2 1 0 -1.618078 0.233120 1.383113 3 1 0 -2.132992 -0.558134 -0.195703 4 6 0 -1.078043 1.262204 -0.431443 5 1 0 -0.955045 1.123365 -1.509253 6 1 0 -0.607480 2.169229 -0.033209 7 6 0 -0.087142 -1.737953 0.387287 8 1 0 0.213154 -1.574323 1.427485 9 1 0 -0.815880 -2.541468 0.225341 10 6 0 0.338726 -0.943049 -0.597482 11 1 0 -0.113883 -0.958602 -1.602577 12 6 0 1.372905 0.062768 -0.380802 13 1 0 2.300154 -0.062576 -0.966548 14 6 0 1.300262 0.966312 0.594702 15 1 0 0.450041 1.001064 1.296966 16 1 0 2.100759 1.686659 0.802907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0481999 3.6347312 2.4204436 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 141.3598211670 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998670 -0.002186 -0.007830 -0.050909 Ang= -5.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.104798629587 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004652447 -0.003677427 0.008272140 2 1 0.005341104 0.000372039 0.005774863 3 1 0.002121595 -0.001961349 0.003049462 4 6 0.003102896 -0.002487573 0.008842536 5 1 -0.000998055 0.003028598 0.010128574 6 1 0.002979585 -0.001540290 0.004373936 7 6 -0.003202968 -0.003588098 -0.000870035 8 1 -0.002163680 -0.000639668 -0.006495774 9 1 0.000001172 -0.000159655 0.000201457 10 6 -0.005638440 0.003007475 -0.007475164 11 1 -0.006650243 -0.000175914 -0.005426054 12 6 -0.002478032 -0.002732032 -0.013458714 13 1 -0.002317872 0.000975123 0.007630437 14 6 0.005413835 0.003720055 -0.011172853 15 1 0.000804447 0.004667012 -0.004951480 16 1 -0.000967789 0.001191703 0.001576669 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458714 RMS 0.004875785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010694488 RMS 0.002680873 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00165 0.00308 0.00557 0.01011 0.01087 Eigenvalues --- 0.01424 0.01519 0.01620 0.01745 0.01824 Eigenvalues --- 0.01986 0.02130 0.02285 0.02469 0.02660 Eigenvalues --- 0.03073 0.03990 0.04193 0.04264 0.04673 Eigenvalues --- 0.05955 0.06881 0.07478 0.07829 0.08676 Eigenvalues --- 0.09678 0.10459 0.11227 0.26281 0.28545 Eigenvalues --- 0.29387 0.30743 0.32089 0.33916 0.35345 Eigenvalues --- 0.35440 0.36590 0.37092 0.41059 0.60895 Eigenvalues --- 0.70273 0.77232 Eigenvectors required to have negative eigenvalues: R9 R10 D46 D47 D49 1 -0.45879 0.28000 0.23511 0.23350 0.21392 D50 D43 D44 D25 R8 1 0.21232 0.18506 0.18345 0.16310 -0.15673 RFO step: Lambda0=1.694031617D-03 Lambda=-1.24132096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.03968304 RMS(Int)= 0.00120408 Iteration 2 RMS(Cart)= 0.00117736 RMS(Int)= 0.00046875 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00046875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07149 0.00115 0.00000 -0.00162 -0.00160 2.06988 R2 2.07939 0.00140 0.00000 -0.00137 -0.00117 2.07822 R3 2.51180 0.00272 0.00000 -0.00055 -0.00046 2.51134 R4 4.86296 0.01007 0.00000 -0.03032 -0.03052 4.83244 R5 4.78775 0.01069 0.00000 -0.00926 -0.00904 4.77872 R6 2.06671 0.00451 0.00000 0.00040 0.00073 2.06744 R7 2.07243 0.00051 0.00000 -0.00234 -0.00196 2.07047 R8 4.92666 0.00895 0.00000 -0.06065 -0.06086 4.86580 R9 5.28368 0.00987 0.00000 -0.19563 -0.19632 5.08736 R10 3.89684 0.00599 0.00000 0.13747 0.13819 4.03503 R11 2.06920 0.00193 0.00000 0.00141 0.00140 2.07060 R12 2.07261 0.00019 0.00000 0.00003 0.00003 2.07264 R13 2.52334 0.00224 0.00000 0.00090 0.00090 2.52424 R14 2.08326 0.00011 0.00000 0.00004 0.00004 2.08330 R15 2.75676 0.00334 0.00000 0.00092 0.00079 2.75755 R16 2.08607 -0.00051 0.00000 -0.00167 -0.00167 2.08441 R17 2.51644 0.00774 0.00000 0.00444 0.00414 2.52058 R18 2.08492 -0.00120 0.00000 0.00164 0.00191 2.08684 R19 2.07272 0.00036 0.00000 -0.00100 -0.00100 2.07172 A1 1.98525 -0.00096 0.00000 0.00128 0.00146 1.98671 A2 2.18311 0.00091 0.00000 0.00005 0.00024 2.18336 A3 2.11105 -0.00014 0.00000 -0.00088 -0.00127 2.10978 A4 1.65391 0.00040 0.00000 -0.02886 -0.02916 1.62475 A5 1.32927 0.00372 0.00000 0.02701 0.02663 1.35590 A6 2.08458 -0.00046 0.00000 0.00000 -0.00032 2.08426 A7 2.19485 0.00067 0.00000 0.00454 0.00404 2.19889 A8 1.66820 0.00094 0.00000 0.01430 0.01433 1.68254 A9 1.99830 -0.00027 0.00000 -0.00438 -0.00356 1.99474 A10 1.84512 -0.00145 0.00000 -0.04699 -0.04670 1.79842 A11 1.11466 0.00006 0.00000 0.03055 0.03034 1.14500 A12 1.31196 0.00121 0.00000 0.05048 0.05037 1.36233 A13 1.55656 0.00176 0.00000 -0.04385 -0.04335 1.51320 A14 2.01747 0.00020 0.00000 -0.00039 -0.00040 2.01708 A15 2.12254 -0.00034 0.00000 0.00109 0.00111 2.12365 A16 2.14022 0.00006 0.00000 -0.00033 -0.00036 2.13985 A17 1.46401 0.00290 0.00000 0.03167 0.03147 1.49548 A18 1.22637 0.00042 0.00000 -0.00651 -0.00636 1.22001 A19 1.31418 0.00281 0.00000 0.02488 0.02521 1.33939 A20 2.16918 -0.00384 0.00000 -0.02946 -0.03004 2.13914 A21 2.13300 -0.00081 0.00000 -0.00130 -0.00130 2.13170 A22 2.12587 0.00148 0.00000 0.00279 0.00250 2.12836 A23 2.02217 -0.00062 0.00000 -0.00192 -0.00168 2.02049 A24 1.17163 0.00300 0.00000 0.03867 0.03927 1.21090 A25 2.12737 -0.00146 0.00000 -0.06729 -0.06753 2.05984 A26 1.56365 -0.00157 0.00000 0.01708 0.01712 1.58078 A27 2.02458 -0.00276 0.00000 0.00426 0.00560 2.03018 A28 2.13881 0.00249 0.00000 -0.01131 -0.01291 2.12589 A29 2.10781 0.00046 0.00000 0.00752 0.00782 2.11562 A30 1.40852 0.00075 0.00000 -0.01066 -0.01093 1.39760 A31 1.09726 0.00029 0.00000 0.04531 0.04579 1.14305 A32 2.29957 -0.00145 0.00000 -0.04789 -0.04833 2.25125 A33 2.12904 0.00048 0.00000 -0.00692 -0.00781 2.12123 A34 2.14702 0.00066 0.00000 0.00485 0.00386 2.15087 A35 2.00524 -0.00112 0.00000 0.00252 0.00439 2.00963 A36 1.57325 0.00192 0.00000 -0.06192 -0.06163 1.51162 D1 1.27781 -0.00241 0.00000 0.02280 0.02300 1.30080 D2 -1.77081 -0.00010 0.00000 0.01725 0.01755 -1.75326 D3 -1.81654 0.00205 0.00000 -0.03208 -0.03157 -1.84811 D4 1.23635 -0.00009 0.00000 -0.02674 -0.02629 1.21005 D5 2.88404 -0.00083 0.00000 -0.00366 -0.00331 2.88073 D6 -0.13908 -0.00017 0.00000 -0.00504 -0.00478 -0.14386 D7 0.93673 0.00044 0.00000 0.04323 0.04328 0.98001 D8 -0.15830 0.00167 0.00000 -0.00969 -0.00926 -0.16755 D9 3.10177 0.00233 0.00000 -0.01107 -0.01073 3.09104 D10 -2.10560 0.00295 0.00000 0.03720 0.03733 -2.06827 D11 -0.33056 -0.00069 0.00000 -0.03979 -0.03979 -0.37035 D12 1.79135 0.00100 0.00000 -0.03942 -0.03920 1.75215 D13 -2.17381 -0.00237 0.00000 -0.05479 -0.05467 -2.22848 D14 -0.22733 -0.00131 0.00000 -0.04107 -0.04118 -0.26851 D15 -1.56079 0.00106 0.00000 0.00473 0.00459 -1.55619 D16 1.47521 0.00054 0.00000 0.00652 0.00638 1.48159 D17 0.28841 0.00105 0.00000 -0.00898 -0.00869 0.27973 D18 0.85977 0.00215 0.00000 0.04407 0.04428 0.90405 D19 -2.16846 0.00280 0.00000 0.04252 0.04271 -2.12575 D20 -0.48941 0.00123 0.00000 0.00115 0.00167 -0.48774 D21 1.51694 -0.00238 0.00000 0.03063 0.02991 1.54685 D22 -0.81121 -0.00217 0.00000 0.06283 0.06199 -0.74922 D23 -2.55948 -0.00137 0.00000 0.00513 0.00560 -2.55388 D24 -0.62488 -0.00183 0.00000 0.03890 0.03837 -0.58651 D25 -2.95304 -0.00161 0.00000 0.07110 0.07046 -2.88258 D26 1.58189 -0.00082 0.00000 0.01340 0.01406 1.59595 D27 -2.54439 -0.00214 0.00000 0.02039 0.02032 -2.52407 D28 1.41065 -0.00193 0.00000 0.05259 0.05240 1.46305 D29 -0.33762 -0.00114 0.00000 -0.00511 -0.00399 -0.34161 D30 1.63225 0.00098 0.00000 -0.01410 -0.01380 1.61845 D31 -2.77765 -0.00042 0.00000 0.02781 0.02680 -2.75084 D32 -0.56575 -0.00171 0.00000 0.01983 0.01978 -0.54598 D33 1.64438 -0.00167 0.00000 0.00562 0.00560 1.64997 D34 -1.66599 0.00017 0.00000 0.01526 0.01492 -1.65108 D35 1.39509 -0.00092 0.00000 0.02014 0.01977 1.41486 D36 -1.91592 0.00431 0.00000 0.02772 0.02803 -1.88789 D37 -2.91068 -0.00085 0.00000 -0.00300 -0.00316 -2.91384 D38 0.15750 -0.00010 0.00000 -0.01051 -0.01089 0.14661 D39 1.13944 0.00315 0.00000 0.03295 0.03324 1.17268 D40 0.14469 -0.00201 0.00000 0.00223 0.00204 0.14673 D41 -3.07032 -0.00126 0.00000 -0.00528 -0.00569 -3.07601 D42 -0.69036 0.00229 0.00000 0.02659 0.02694 -0.66342 D43 -2.70807 0.00228 0.00000 0.09099 0.09069 -2.61738 D44 0.59832 0.00098 0.00000 0.08697 0.08642 0.68474 D45 -2.20303 0.00300 0.00000 0.05066 0.05119 -2.15184 D46 2.06245 0.00300 0.00000 0.11506 0.11494 2.17738 D47 -0.91435 0.00169 0.00000 0.11104 0.11066 -0.80368 D48 0.86955 0.00369 0.00000 0.04360 0.04392 0.91347 D49 -1.14816 0.00369 0.00000 0.10800 0.10767 -1.04049 D50 2.15823 0.00239 0.00000 0.10398 0.10340 2.26163 D51 0.22209 0.00074 0.00000 -0.00082 -0.00117 0.22092 D52 1.08917 0.00150 0.00000 0.05732 0.05720 1.14637 D53 -2.12186 0.00174 0.00000 0.06552 0.06575 -2.05610 D54 -0.86436 -0.00097 0.00000 -0.06485 -0.06499 -0.92936 D55 0.00271 -0.00021 0.00000 -0.00672 -0.00662 -0.00391 D56 3.07487 0.00003 0.00000 0.00148 0.00193 3.07680 D57 2.44969 -0.00205 0.00000 -0.06864 -0.06914 2.38055 D58 -2.96642 -0.00129 0.00000 -0.01051 -0.01076 -2.97718 D59 0.10574 -0.00105 0.00000 -0.00231 -0.00221 0.10353 D60 -0.49081 0.00084 0.00000 0.00699 0.00671 -0.48410 D61 -1.49824 -0.00015 0.00000 -0.03159 -0.03074 -1.52898 D62 1.70753 -0.00043 0.00000 -0.03930 -0.03867 1.66886 Item Value Threshold Converged? Maximum Force 0.010694 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.205697 0.001800 NO RMS Displacement 0.039782 0.001200 NO Predicted change in Energy=-5.666956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482379 -0.951516 0.613638 2 1 0 -0.609649 -1.234231 0.015160 3 1 0 -2.182374 -1.779607 0.797257 4 6 0 -1.765907 0.283105 1.015410 5 1 0 -2.768190 0.509050 1.391309 6 1 0 -1.113650 1.157927 0.916964 7 6 0 -2.833735 -1.448010 -1.509972 8 1 0 -1.956812 -1.330366 -2.156310 9 1 0 -3.147209 -2.481916 -1.320945 10 6 0 -3.418825 -0.399923 -0.923913 11 1 0 -4.158832 -0.517771 -0.115297 12 6 0 -3.044526 0.973207 -1.246052 13 1 0 -3.861183 1.639034 -1.572241 14 6 0 -1.768609 1.353605 -1.326381 15 1 0 -0.941856 0.643504 -1.148255 16 1 0 -1.460021 2.362647 -1.623860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095336 0.000000 3 H 1.099747 1.839178 0.000000 4 C 1.328946 2.154005 2.115613 0.000000 5 H 2.095552 3.097114 2.435987 1.094040 0.000000 6 H 2.162803 2.605703 3.128195 1.095647 1.839442 7 C 2.565617 2.705233 2.420235 3.242617 3.500259 8 H 2.835705 2.557220 2.996040 3.563641 4.077669 9 H 2.975969 3.127476 2.431239 3.874518 4.055349 10 C 2.533406 3.077239 2.528788 2.638113 2.570956 11 H 2.807647 3.623125 2.516222 2.765139 2.293058 12 C 3.098921 3.520237 3.535026 2.687995 2.692114 13 H 4.140981 4.620386 4.485535 3.595089 3.354718 14 C 3.026415 3.136849 3.807633 2.574872 3.016335 15 H 2.437318 2.233783 3.345949 2.343158 3.130968 16 H 3.998822 4.043149 4.851997 3.373989 3.773377 6 7 8 9 10 6 H 0.000000 7 C 3.954695 0.000000 8 H 4.043208 1.095712 0.000000 9 H 4.732024 1.096795 1.854978 0.000000 10 C 3.336099 1.335770 2.126502 2.136845 0.000000 11 H 3.625832 2.136901 3.110456 2.516909 1.102433 12 C 2.905347 2.444663 2.705206 3.457460 1.459233 13 H 3.738522 3.254130 3.575626 4.189885 2.184800 14 C 2.345178 3.002873 2.815653 4.075756 2.441322 15 H 2.135245 2.843321 2.437719 3.829054 2.697118 16 H 2.833215 4.052304 3.764127 5.138886 3.458126 11 12 13 14 15 11 H 0.000000 12 C 2.177913 0.000000 13 H 2.619750 1.103020 0.000000 14 C 3.268324 1.333836 2.126213 0.000000 15 H 3.572744 2.130608 3.113409 1.104307 0.000000 16 H 4.225654 2.141013 2.508358 1.096305 1.857458 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 -1.662349 0.291093 0.254612 2 1 0 -1.697563 0.229860 1.347668 3 1 0 -2.105623 -0.577634 -0.253586 4 6 0 -1.060534 1.252574 -0.437826 5 1 0 -0.865868 1.105440 -1.504306 6 1 0 -0.631880 2.172097 -0.024090 7 6 0 -0.076074 -1.719735 0.405256 8 1 0 0.178496 -1.504926 1.449112 9 1 0 -0.775936 -2.549795 0.249840 10 6 0 0.370755 -0.957807 -0.596788 11 1 0 -0.040058 -1.030772 -1.617212 12 6 0 1.363039 0.091142 -0.385981 13 1 0 2.273891 0.034361 -1.005478 14 6 0 1.266656 0.957311 0.623762 15 1 0 0.427702 0.917599 1.340751 16 1 0 2.027874 1.716303 0.839083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0608588 3.6540249 2.4514364 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 141.5377088625 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000794 0.008623 -0.005204 Ang= 1.16 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) = 0.104218376291 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004593527 -0.003664972 0.008363679 2 1 0.005514022 0.000346527 0.005615089 3 1 0.001757135 -0.002304892 0.002974591 4 6 0.002846963 -0.002166251 0.008984612 5 1 -0.001333537 0.003001705 0.010250494 6 1 0.003714510 -0.001237785 0.003492112 7 6 -0.003435499 -0.003366677 -0.001109243 8 1 -0.002212195 -0.000646191 -0.006288793 9 1 0.000036043 -0.000153776 0.000281632 10 6 -0.005769653 0.003512030 -0.006692597 11 1 -0.006018869 -0.000253058 -0.005528087 12 6 -0.001507055 -0.003406980 -0.014048660 13 1 -0.001620980 0.000726641 0.007517348 14 6 0.003662203 0.003426130 -0.010855933 15 1 0.000639226 0.005060705 -0.004500641 16 1 -0.000865840 0.001126845 0.001544398 ------------------------------------------------------------------- Cartesian Forces: Max 0.014048660 RMS 0.004812917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010672100 RMS 0.002617415 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00245 0.00427 0.00969 0.01095 Eigenvalues --- 0.01319 0.01511 0.01581 0.01738 0.01794 Eigenvalues --- 0.01982 0.02210 0.02316 0.02460 0.02669 Eigenvalues --- 0.03340 0.03922 0.04225 0.04376 0.04795 Eigenvalues --- 0.06017 0.07115 0.07482 0.07835 0.08701 Eigenvalues --- 0.09692 0.10553 0.11262 0.26518 0.28826 Eigenvalues --- 0.29443 0.30864 0.32287 0.33977 0.35364 Eigenvalues --- 0.35452 0.36604 0.37106 0.41219 0.61053 Eigenvalues --- 0.70463 0.77398 Eigenvectors required to have negative eigenvalues: R9 D46 R10 D49 D43 1 -0.46756 0.23851 0.23151 0.23026 0.22693 D47 D50 D44 A25 D57 1 0.20456 0.19632 0.19299 -0.16690 -0.16125 RFO step: Lambda0=3.389636979D-03 Lambda=-1.51237767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03163571 RMS(Int)= 0.00258569 Iteration 2 RMS(Cart)= 0.00225489 RMS(Int)= 0.00029625 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00029623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06988 0.00133 0.00000 0.00163 0.00168 2.07157 R2 2.07822 0.00196 0.00000 -0.00090 -0.00072 2.07750 R3 2.51134 0.00293 0.00000 -0.00044 -0.00018 2.51116 R4 4.83244 0.00985 0.00000 0.04961 0.04954 4.88199 R5 4.77872 0.01067 0.00000 0.06524 0.06516 4.84388 R6 2.06744 0.00474 0.00000 0.00251 0.00302 2.07046 R7 2.07047 0.00101 0.00000 0.00132 0.00151 2.07198 R8 4.86580 0.00894 0.00000 0.09787 0.09765 4.96345 R9 5.08736 0.00981 0.00000 0.23271 0.23221 5.31957 R10 4.03503 0.00549 0.00000 -0.05483 -0.05423 3.98080 R11 2.07060 0.00189 0.00000 -0.00041 -0.00049 2.07010 R12 2.07264 0.00018 0.00000 -0.00006 -0.00006 2.07258 R13 2.52424 0.00201 0.00000 -0.00081 -0.00077 2.52347 R14 2.08330 0.00001 0.00000 0.00013 0.00013 2.08343 R15 2.75755 0.00309 0.00000 -0.00116 -0.00127 2.75628 R16 2.08441 -0.00058 0.00000 0.00114 0.00114 2.08555 R17 2.52058 0.00624 0.00000 -0.00294 -0.00312 2.51746 R18 2.08684 -0.00175 0.00000 -0.00357 -0.00342 2.08342 R19 2.07172 0.00037 0.00000 0.00091 0.00091 2.07263 A1 1.98671 -0.00068 0.00000 -0.00321 -0.00322 1.98349 A2 2.18336 0.00105 0.00000 -0.00159 -0.00160 2.18175 A3 2.10978 -0.00054 0.00000 0.00464 0.00465 2.11443 A4 1.62475 0.00025 0.00000 0.02222 0.02207 1.64682 A5 1.35590 0.00345 0.00000 -0.01700 -0.01718 1.33872 A6 2.08426 -0.00062 0.00000 0.00541 0.00543 2.08968 A7 2.19889 0.00061 0.00000 0.00015 -0.00038 2.19851 A8 1.68254 0.00098 0.00000 -0.01628 -0.01637 1.66617 A9 1.99474 -0.00003 0.00000 -0.00485 -0.00436 1.99038 A10 1.79842 -0.00131 0.00000 0.04523 0.04541 1.84383 A11 1.14500 -0.00004 0.00000 -0.02020 -0.02027 1.12472 A12 1.36233 0.00082 0.00000 -0.04924 -0.04922 1.31312 A13 1.51320 0.00181 0.00000 0.03387 0.03402 1.54722 A14 2.01708 0.00023 0.00000 0.00063 0.00066 2.01773 A15 2.12365 -0.00032 0.00000 -0.00042 -0.00047 2.12318 A16 2.13985 0.00002 0.00000 -0.00007 -0.00006 2.13980 A17 1.49548 0.00295 0.00000 -0.01286 -0.01323 1.48225 A18 1.22001 0.00034 0.00000 -0.00047 -0.00027 1.21974 A19 1.33939 0.00277 0.00000 0.00444 0.00448 1.34387 A20 2.13914 -0.00364 0.00000 0.01270 0.01226 2.15140 A21 2.13170 -0.00092 0.00000 -0.00017 -0.00022 2.13148 A22 2.12836 0.00149 0.00000 0.00266 0.00258 2.13095 A23 2.02049 -0.00052 0.00000 -0.00116 -0.00120 2.01929 A24 1.21090 0.00274 0.00000 -0.02418 -0.02371 1.18719 A25 2.05984 -0.00154 0.00000 0.04426 0.04428 2.10412 A26 1.58078 -0.00127 0.00000 -0.01631 -0.01634 1.56443 A27 2.03018 -0.00273 0.00000 -0.01336 -0.01278 2.01740 A28 2.12589 0.00290 0.00000 0.01635 0.01559 2.14148 A29 2.11562 0.00003 0.00000 -0.00246 -0.00225 2.11338 A30 1.39760 0.00073 0.00000 0.01253 0.01235 1.40995 A31 1.14305 0.00031 0.00000 -0.03474 -0.03462 1.10843 A32 2.25125 -0.00137 0.00000 0.03232 0.03203 2.28328 A33 2.12123 0.00045 0.00000 0.00863 0.00814 2.12937 A34 2.15087 0.00073 0.00000 -0.00002 -0.00064 2.15023 A35 2.00963 -0.00117 0.00000 -0.00894 -0.00784 2.00179 A36 1.51162 0.00206 0.00000 0.05095 0.05121 1.56283 D1 1.30080 -0.00255 0.00000 -0.02293 -0.02263 1.27817 D2 -1.75326 -0.00019 0.00000 -0.02098 -0.02069 -1.77395 D3 -1.84811 0.00205 0.00000 0.02802 0.02841 -1.81970 D4 1.21005 -0.00012 0.00000 0.02584 0.02622 1.23627 D5 2.88073 -0.00073 0.00000 0.01735 0.01756 2.89829 D6 -0.14386 -0.00016 0.00000 0.00984 0.01006 -0.13380 D7 0.98001 0.00039 0.00000 -0.02780 -0.02784 0.95217 D8 -0.16755 0.00179 0.00000 0.01982 0.02004 -0.14751 D9 3.09104 0.00236 0.00000 0.01230 0.01254 3.10358 D10 -2.06827 0.00291 0.00000 -0.02534 -0.02537 -2.09364 D11 -0.37035 -0.00044 0.00000 0.04060 0.04082 -0.32953 D12 1.75215 0.00105 0.00000 0.03956 0.03977 1.79191 D13 -2.22848 -0.00226 0.00000 0.03653 0.03653 -2.19195 D14 -0.26851 -0.00126 0.00000 0.03788 0.03797 -0.23054 D15 -1.55619 0.00086 0.00000 -0.00625 -0.00655 -1.56275 D16 1.48159 0.00040 0.00000 0.00065 0.00026 1.48185 D17 0.27973 0.00096 0.00000 0.00539 0.00567 0.28540 D18 0.90405 0.00222 0.00000 -0.03388 -0.03390 0.87015 D19 -2.12575 0.00281 0.00000 -0.04165 -0.04159 -2.16734 D20 -0.48774 0.00127 0.00000 0.00509 0.00541 -0.48233 D21 1.54685 -0.00258 0.00000 -0.02252 -0.02286 1.52399 D22 -0.74922 -0.00240 0.00000 -0.04607 -0.04638 -0.79560 D23 -2.55388 -0.00145 0.00000 -0.00026 0.00009 -2.55379 D24 -0.58651 -0.00189 0.00000 -0.03527 -0.03565 -0.62216 D25 -2.88258 -0.00171 0.00000 -0.05882 -0.05917 -2.94175 D26 1.59595 -0.00076 0.00000 -0.01301 -0.01270 1.58325 D27 -2.52407 -0.00237 0.00000 -0.01049 -0.01051 -2.53458 D28 1.46305 -0.00219 0.00000 -0.03403 -0.03404 1.42901 D29 -0.34161 -0.00124 0.00000 0.01178 0.01244 -0.32917 D30 1.61845 0.00126 0.00000 0.01318 0.01343 1.63188 D31 -2.75084 -0.00038 0.00000 -0.02190 -0.02227 -2.77311 D32 -0.54598 -0.00182 0.00000 -0.01787 -0.01798 -0.56395 D33 1.64997 -0.00172 0.00000 -0.00059 -0.00091 1.64906 D34 -1.65108 0.00005 0.00000 -0.01849 -0.01856 -1.66964 D35 1.41486 -0.00103 0.00000 -0.01655 -0.01669 1.39817 D36 -1.88789 0.00411 0.00000 -0.00893 -0.00866 -1.89655 D37 -2.91384 -0.00092 0.00000 -0.01497 -0.01498 -2.92882 D38 0.14661 -0.00016 0.00000 0.00558 0.00546 0.15206 D39 1.17268 0.00297 0.00000 -0.00683 -0.00663 1.16605 D40 0.14673 -0.00206 0.00000 -0.01287 -0.01295 0.13378 D41 -3.07601 -0.00130 0.00000 0.00768 0.00749 -3.06852 D42 -0.66342 0.00190 0.00000 -0.01580 -0.01522 -0.67863 D43 -2.61738 0.00204 0.00000 -0.05954 -0.05955 -2.67692 D44 0.68474 0.00071 0.00000 -0.06286 -0.06310 0.62164 D45 -2.15184 0.00266 0.00000 -0.02403 -0.02347 -2.17531 D46 2.17738 0.00279 0.00000 -0.06777 -0.06780 2.10958 D47 -0.80368 0.00147 0.00000 -0.07109 -0.07136 -0.87504 D48 0.91347 0.00335 0.00000 -0.00467 -0.00424 0.90923 D49 -1.04049 0.00348 0.00000 -0.04842 -0.04857 -1.08906 D50 2.26163 0.00216 0.00000 -0.05173 -0.05212 2.20950 D51 0.22092 0.00079 0.00000 -0.00047 -0.00071 0.22021 D52 1.14637 0.00155 0.00000 -0.04220 -0.04246 1.10391 D53 -2.05610 0.00172 0.00000 -0.04946 -0.04947 -2.10557 D54 -0.92936 -0.00089 0.00000 0.04407 0.04423 -0.88512 D55 -0.00391 -0.00012 0.00000 0.00234 0.00248 -0.00142 D56 3.07680 0.00004 0.00000 -0.00492 -0.00452 3.07228 D57 2.38055 -0.00205 0.00000 0.04146 0.04131 2.42186 D58 -2.97718 -0.00128 0.00000 -0.00027 -0.00044 -2.97762 D59 0.10353 -0.00111 0.00000 -0.00753 -0.00744 0.09608 D60 -0.48410 0.00066 0.00000 0.00086 0.00062 -0.48348 D61 -1.52898 -0.00032 0.00000 0.02392 0.02448 -1.50450 D62 1.66886 -0.00053 0.00000 0.03040 0.03075 1.69961 Item Value Threshold Converged? Maximum Force 0.010672 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.158359 0.001800 NO RMS Displacement 0.032768 0.001200 NO Predicted change in Energy=-2.669196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473222 -0.956599 0.620214 2 1 0 -0.612394 -1.215194 -0.007333 3 1 0 -2.154208 -1.799894 0.803824 4 6 0 -1.762286 0.266729 1.051201 5 1 0 -2.751119 0.473939 1.475109 6 1 0 -1.128068 1.154470 0.942216 7 6 0 -2.856251 -1.456421 -1.517488 8 1 0 -1.993733 -1.358815 -2.185731 9 1 0 -3.180951 -2.483160 -1.309484 10 6 0 -3.412074 -0.393279 -0.930985 11 1 0 -4.144524 -0.491197 -0.112792 12 6 0 -3.033694 0.971120 -1.281183 13 1 0 -3.851181 1.611462 -1.654899 14 6 0 -1.765562 1.376370 -1.329436 15 1 0 -0.926331 0.697763 -1.104311 16 1 0 -1.468157 2.381446 -1.652413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096226 0.000000 3 H 1.099364 1.837673 0.000000 4 C 1.328848 2.153797 2.117954 0.000000 5 H 2.100072 3.102410 2.444840 1.095639 0.000000 6 H 2.163198 2.604394 3.130556 1.096446 1.838856 7 C 2.594679 2.715447 2.449353 3.280880 3.562721 8 H 2.882020 2.583436 3.026176 3.629558 4.163457 9 H 2.995073 3.146557 2.446860 3.891958 4.084501 10 C 2.546113 3.060537 2.563270 2.662043 2.641631 11 H 2.808870 3.607109 2.552299 2.757606 2.322605 12 C 3.125137 3.502193 3.577607 2.748211 2.814993 13 H 4.174418 4.603716 4.534577 3.673523 3.507285 14 C 3.054397 3.129531 3.845842 2.626547 3.106635 15 H 2.451528 2.227402 3.374456 2.351775 3.167547 16 H 4.038243 4.046535 4.897691 3.445007 3.881491 6 7 8 9 10 6 H 0.000000 7 C 3.981647 0.000000 8 H 4.104879 1.095451 0.000000 9 H 4.745190 1.096762 1.855113 0.000000 10 C 3.334830 1.335364 2.125639 2.136417 0.000000 11 H 3.594477 2.136463 3.110585 2.515643 1.102502 12 C 2.934029 2.445462 2.707088 3.457533 1.458560 13 H 3.790672 3.228107 3.543225 4.163465 2.176202 14 C 2.369819 3.041328 2.875160 4.110924 2.449780 15 H 2.106550 2.921612 2.557016 3.904315 2.720172 16 H 2.890196 4.083410 3.814474 5.168718 3.463867 11 12 13 14 15 11 H 0.000000 12 C 2.176569 0.000000 13 H 2.623989 1.103624 0.000000 14 C 3.259983 1.332184 2.123911 0.000000 15 H 3.571204 2.132366 3.113317 1.102497 0.000000 16 H 4.217280 2.139564 2.504333 1.096787 1.851697 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 -1.689871 0.132625 0.283273 2 1 0 -1.662941 0.072355 1.377510 3 1 0 -2.070067 -0.779052 -0.199321 4 6 0 -1.220526 1.146549 -0.436110 5 1 0 -1.079933 1.027296 -1.516128 6 1 0 -0.854938 2.101699 -0.040856 7 6 0 0.104662 -1.738248 0.392141 8 1 0 0.363120 -1.529456 1.435989 9 1 0 -0.520421 -2.624120 0.226645 10 6 0 0.458793 -0.912772 -0.595978 11 1 0 0.043043 -1.003474 -1.613050 12 6 0 1.363003 0.211178 -0.380257 13 1 0 2.287055 0.202150 -0.983608 14 6 0 1.191540 1.094466 0.602146 15 1 0 0.349610 1.024442 1.310488 16 1 0 1.899866 1.905376 0.811048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0352157 3.5759758 2.3960305 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 141.0306466630 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998767 0.000381 -0.006589 -0.049210 Ang= 5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101508689648 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0048 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 0.003828305 -0.002554975 0.006571021 2 1 0.005112993 0.000565771 0.005436577 3 1 0.001273182 -0.001973622 0.002719197 4 6 0.001237943 -0.001943967 0.008005098 5 1 -0.000274807 0.002033824 0.008680487 6 1 0.003291551 -0.001713661 0.003079525 7 6 -0.002703678 -0.002757854 -0.000138119 8 1 -0.002029121 -0.000654642 -0.005975465 9 1 0.000082407 -0.000148545 0.000295823 10 6 -0.004369626 0.002724266 -0.005812362 11 1 -0.005483760 -0.000160981 -0.004860968 12 6 -0.002035546 -0.003078130 -0.012800393 13 1 -0.001755020 0.001379286 0.007137084 14 6 0.004446382 0.003224749 -0.010209368 15 1 0.000686880 0.003781433 -0.003753006 16 1 -0.001308083 0.001277049 0.001624869 ------------------------------------------------------------------- Cartesian Forces: Max 0.012800393 RMS 0.004275556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008950023 RMS 0.002241431 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00171 0.00461 0.00981 0.01002 Eigenvalues --- 0.01376 0.01527 0.01692 0.01772 0.01817 Eigenvalues --- 0.01926 0.02203 0.02274 0.02468 0.02670 Eigenvalues --- 0.03079 0.03848 0.04170 0.04404 0.04716 Eigenvalues --- 0.05996 0.06844 0.07379 0.07805 0.08696 Eigenvalues --- 0.09680 0.10467 0.11242 0.26348 0.28720 Eigenvalues --- 0.29384 0.30770 0.32178 0.33917 0.35329 Eigenvalues --- 0.35444 0.36594 0.37089 0.41102 0.60771 Eigenvalues --- 0.70324 0.77252 Eigenvectors required to have negative eigenvalues: R4 R9 R5 D7 D18 1 0.58625 -0.43048 -0.21341 0.18340 0.17479 D19 D10 A10 A4 D11 1 0.16985 0.16642 -0.14686 -0.14039 -0.13299 RFO step: Lambda0=1.891022119D-03 Lambda=-1.26907713D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.02535165 RMS(Int)= 0.00063250 Iteration 2 RMS(Cart)= 0.00066680 RMS(Int)= 0.00016060 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00016060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 0.00104 0.00000 0.00223 0.00226 2.07383 R2 2.07750 0.00157 0.00000 -0.00190 -0.00190 2.07560 R3 2.51116 0.00176 0.00000 -0.00175 -0.00147 2.50969 R4 4.88199 0.00869 0.00000 -0.11480 -0.11483 4.76716 R5 4.84388 0.00895 0.00000 0.12108 0.12096 4.96484 R6 2.07046 0.00323 0.00000 -0.00721 -0.00693 2.06353 R7 2.07198 0.00054 0.00000 -0.00043 -0.00041 2.07158 R8 4.96345 0.00789 0.00000 0.08635 0.08650 5.04996 R9 5.31957 0.00846 0.00000 0.20612 0.20593 5.52549 R10 3.98080 0.00490 0.00000 0.02580 0.02585 4.00665 R11 2.07010 0.00183 0.00000 0.00175 0.00174 2.07184 R12 2.07258 0.00017 0.00000 0.00025 0.00025 2.07283 R13 2.52347 0.00161 0.00000 -0.00019 -0.00027 2.52321 R14 2.08343 0.00005 0.00000 0.00087 0.00087 2.08430 R15 2.75628 0.00270 0.00000 -0.00052 -0.00067 2.75561 R16 2.08555 -0.00032 0.00000 -0.00039 -0.00039 2.08516 R17 2.51746 0.00603 0.00000 0.00558 0.00553 2.52300 R18 2.08342 -0.00084 0.00000 0.00382 0.00389 2.08730 R19 2.07263 0.00034 0.00000 -0.00012 -0.00012 2.07250 A1 1.98349 -0.00050 0.00000 -0.00163 -0.00171 1.98179 A2 2.18175 0.00069 0.00000 -0.00260 -0.00229 2.17946 A3 2.11443 -0.00032 0.00000 0.00421 0.00399 2.11842 A4 1.64682 0.00010 0.00000 0.03440 0.03412 1.68094 A5 1.33872 0.00294 0.00000 -0.02401 -0.02407 1.31465 A6 2.08968 -0.00035 0.00000 0.01107 0.01104 2.10073 A7 2.19851 0.00021 0.00000 -0.00480 -0.00520 2.19331 A8 1.66617 0.00084 0.00000 -0.02278 -0.02271 1.64346 A9 1.99038 0.00011 0.00000 -0.00571 -0.00529 1.98508 A10 1.84383 -0.00114 0.00000 0.04620 0.04618 1.89001 A11 1.12472 -0.00005 0.00000 -0.01702 -0.01698 1.10774 A12 1.31312 0.00098 0.00000 -0.04053 -0.04045 1.27267 A13 1.54722 0.00163 0.00000 0.01431 0.01431 1.56153 A14 2.01773 0.00020 0.00000 -0.00123 -0.00111 2.01663 A15 2.12318 -0.00030 0.00000 0.00290 0.00266 2.12583 A16 2.13980 0.00004 0.00000 -0.00164 -0.00153 2.13827 A17 1.48225 0.00234 0.00000 0.02964 0.02930 1.51156 A18 1.21974 0.00022 0.00000 -0.02773 -0.02754 1.19220 A19 1.34387 0.00229 0.00000 0.04094 0.04078 1.38464 A20 2.15140 -0.00291 0.00000 -0.00535 -0.00526 2.14613 A21 2.13148 -0.00079 0.00000 -0.00520 -0.00503 2.12644 A22 2.13095 0.00133 0.00000 0.01180 0.01139 2.14234 A23 2.01929 -0.00051 0.00000 -0.00589 -0.00574 2.01355 A24 1.18719 0.00222 0.00000 -0.00755 -0.00743 1.17976 A25 2.10412 -0.00130 0.00000 0.00455 0.00470 2.10882 A26 1.56443 -0.00123 0.00000 -0.01476 -0.01501 1.54942 A27 2.01740 -0.00199 0.00000 -0.00332 -0.00330 2.01410 A28 2.14148 0.00207 0.00000 -0.00235 -0.00256 2.13891 A29 2.11338 0.00012 0.00000 0.00848 0.00850 2.12187 A30 1.40995 0.00056 0.00000 0.01196 0.01209 1.42204 A31 1.10843 0.00020 0.00000 -0.01396 -0.01405 1.09438 A32 2.28328 -0.00126 0.00000 -0.00625 -0.00628 2.27699 A33 2.12937 0.00028 0.00000 -0.00113 -0.00102 2.12834 A34 2.15023 0.00049 0.00000 -0.00049 -0.00055 2.14968 A35 2.00179 -0.00074 0.00000 0.00195 0.00189 2.00368 A36 1.56283 0.00168 0.00000 0.01006 0.01021 1.57304 D1 1.27817 -0.00207 0.00000 -0.01441 -0.01443 1.26374 D2 -1.77395 -0.00027 0.00000 -0.01442 -0.01447 -1.78842 D3 -1.81970 0.00154 0.00000 0.03336 0.03347 -1.78623 D4 1.23627 -0.00013 0.00000 0.03299 0.03316 1.26943 D5 2.89829 -0.00043 0.00000 0.00528 0.00535 2.90365 D6 -0.13380 -0.00003 0.00000 -0.00107 -0.00117 -0.13497 D7 0.95217 0.00050 0.00000 -0.03883 -0.03883 0.91334 D8 -0.14751 0.00151 0.00000 0.00559 0.00562 -0.14190 D9 3.10358 0.00191 0.00000 -0.00076 -0.00091 3.10267 D10 -2.09364 0.00244 0.00000 -0.03852 -0.03856 -2.13220 D11 -0.32953 -0.00028 0.00000 0.04924 0.04939 -0.28014 D12 1.79191 0.00087 0.00000 0.01998 0.02024 1.81216 D13 -2.19195 -0.00184 0.00000 0.00264 0.00272 -2.18923 D14 -0.23054 -0.00111 0.00000 0.02064 0.02087 -0.20967 D15 -1.56275 0.00069 0.00000 -0.00991 -0.01035 -1.57310 D16 1.48185 0.00034 0.00000 -0.00438 -0.00470 1.47715 D17 0.28540 0.00080 0.00000 -0.00196 -0.00156 0.28384 D18 0.87015 0.00196 0.00000 -0.03815 -0.03806 0.83210 D19 -2.16734 0.00237 0.00000 -0.04511 -0.04511 -2.21246 D20 -0.48233 0.00096 0.00000 0.00499 0.00503 -0.47729 D21 1.52399 -0.00189 0.00000 0.00424 0.00406 1.52805 D22 -0.79560 -0.00165 0.00000 0.00610 0.00592 -0.78969 D23 -2.55379 -0.00123 0.00000 0.01224 0.01204 -2.54175 D24 -0.62216 -0.00151 0.00000 -0.01235 -0.01237 -0.63453 D25 -2.94175 -0.00127 0.00000 -0.01049 -0.01051 -2.95226 D26 1.58325 -0.00084 0.00000 -0.00435 -0.00439 1.57887 D27 -2.53458 -0.00208 0.00000 0.01503 0.01528 -2.51930 D28 1.42901 -0.00185 0.00000 0.01689 0.01714 1.44615 D29 -0.32917 -0.00142 0.00000 0.02304 0.02326 -0.30591 D30 1.63188 0.00085 0.00000 0.00979 0.00977 1.64165 D31 -2.77311 -0.00011 0.00000 0.00108 0.00105 -2.77206 D32 -0.56395 -0.00143 0.00000 0.00275 0.00261 -0.56135 D33 1.64906 -0.00150 0.00000 0.02788 0.02797 1.67703 D34 -1.66964 0.00013 0.00000 -0.00873 -0.00890 -1.67854 D35 1.39817 -0.00072 0.00000 -0.00836 -0.00861 1.38956 D36 -1.89655 0.00329 0.00000 0.02475 0.02481 -1.87175 D37 -2.92882 -0.00081 0.00000 -0.01151 -0.01142 -2.94024 D38 0.15206 -0.00016 0.00000 0.00305 0.00303 0.15510 D39 1.16605 0.00239 0.00000 0.02518 0.02514 1.19119 D40 0.13378 -0.00171 0.00000 -0.01107 -0.01108 0.12270 D41 -3.06852 -0.00106 0.00000 0.00349 0.00337 -3.06515 D42 -0.67863 0.00193 0.00000 0.00030 0.00060 -0.67803 D43 -2.67692 0.00220 0.00000 -0.00301 -0.00297 -2.67989 D44 0.62164 0.00078 0.00000 -0.02379 -0.02371 0.59793 D45 -2.17531 0.00252 0.00000 0.03305 0.03337 -2.14194 D46 2.10958 0.00279 0.00000 0.02974 0.02981 2.13939 D47 -0.87504 0.00137 0.00000 0.00896 0.00907 -0.86597 D48 0.90923 0.00311 0.00000 0.04670 0.04694 0.95617 D49 -1.08906 0.00338 0.00000 0.04340 0.04337 -1.04569 D50 2.20950 0.00196 0.00000 0.02261 0.02263 2.23214 D51 0.22021 0.00054 0.00000 -0.00847 -0.00838 0.21183 D52 1.10391 0.00113 0.00000 -0.01571 -0.01568 1.08823 D53 -2.10557 0.00151 0.00000 -0.00933 -0.00933 -2.11490 D54 -0.88512 -0.00063 0.00000 0.01071 0.01083 -0.87429 D55 -0.00142 -0.00003 0.00000 0.00347 0.00353 0.00211 D56 3.07228 0.00035 0.00000 0.00985 0.00989 3.08217 D57 2.42186 -0.00195 0.00000 -0.01009 -0.01006 2.41180 D58 -2.97762 -0.00135 0.00000 -0.01733 -0.01736 -2.99499 D59 0.09608 -0.00097 0.00000 -0.01095 -0.01101 0.08508 D60 -0.48348 0.00067 0.00000 0.00656 0.00661 -0.47687 D61 -1.50450 -0.00012 0.00000 0.00173 0.00173 -1.50277 D62 1.69961 -0.00051 0.00000 -0.00407 -0.00405 1.69556 Item Value Threshold Converged? Maximum Force 0.008950 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.138480 0.001800 NO RMS Displacement 0.025556 0.001200 NO Predicted change in Energy=-2.707894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461938 -0.957792 0.620610 2 1 0 -0.619426 -1.187866 -0.043906 3 1 0 -2.114668 -1.819279 0.815998 4 6 0 -1.758866 0.252757 1.079062 5 1 0 -2.726254 0.443282 1.548390 6 1 0 -1.143423 1.151546 0.956056 7 6 0 -2.859259 -1.459051 -1.509516 8 1 0 -1.979766 -1.381526 -2.159527 9 1 0 -3.197922 -2.479353 -1.291641 10 6 0 -3.420672 -0.382503 -0.953927 11 1 0 -4.180627 -0.467419 -0.159079 12 6 0 -3.037640 0.978910 -1.309181 13 1 0 -3.856419 1.619862 -1.678390 14 6 0 -1.765104 1.381429 -1.343203 15 1 0 -0.929799 0.699336 -1.104344 16 1 0 -1.461971 2.386409 -1.660889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097425 0.000000 3 H 1.098359 1.836808 0.000000 4 C 1.328071 2.152852 2.118756 0.000000 5 H 2.102921 3.103993 2.455528 1.091974 0.000000 6 H 2.159463 2.597565 3.128695 1.096231 1.832444 7 C 2.596383 2.690429 2.468237 3.292702 3.603797 8 H 2.859520 2.522673 3.010576 3.634299 4.199501 9 H 2.997581 3.142200 2.459934 3.893011 4.102443 10 C 2.578132 3.053478 2.627281 2.701518 2.725019 11 H 2.870479 3.635170 2.654522 2.813640 2.420749 12 C 3.155589 3.484766 3.632922 2.804686 2.923965 13 H 4.202766 4.586175 4.591662 3.724546 3.615760 14 C 3.069272 3.098715 3.876709 2.672323 3.188298 15 H 2.450451 2.186868 3.381574 2.377823 3.214002 16 H 4.048323 4.012476 4.924306 3.485391 3.958993 6 7 8 9 10 6 H 0.000000 7 C 3.979743 0.000000 8 H 4.101558 1.096372 0.000000 9 H 4.738832 1.096894 1.855357 0.000000 10 C 3.344728 1.335223 2.127846 2.135520 0.000000 11 H 3.617897 2.133783 3.111458 2.509239 1.102962 12 C 2.957898 2.452674 2.722837 3.462019 1.458206 13 H 3.810508 3.240765 3.572345 4.169742 2.173519 14 C 2.392891 3.048469 2.889011 4.118405 2.450285 15 H 2.120230 2.923288 2.558482 3.909414 2.719825 16 H 2.911144 4.094251 3.835895 5.179334 3.464561 11 12 13 14 15 11 H 0.000000 12 C 2.172792 0.000000 13 H 2.601953 1.103420 0.000000 14 C 3.264222 1.335113 2.131384 0.000000 15 H 3.580883 2.136144 3.121218 1.104554 0.000000 16 H 4.217922 2.141841 2.514216 1.096722 1.854499 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 -1.701810 0.050300 0.293680 2 1 0 -1.619957 -0.003196 1.386740 3 1 0 -2.063951 -0.879542 -0.165275 4 6 0 -1.311740 1.080987 -0.447469 5 1 0 -1.218415 0.978054 -1.530568 6 1 0 -0.972071 2.050743 -0.065473 7 6 0 0.186117 -1.729563 0.388664 8 1 0 0.404322 -1.507637 1.439933 9 1 0 -0.391575 -2.644418 0.208418 10 6 0 0.528244 -0.891693 -0.593041 11 1 0 0.150965 -1.016055 -1.621983 12 6 0 1.373943 0.275966 -0.374574 13 1 0 2.293578 0.314806 -0.983095 14 6 0 1.144512 1.156423 0.602505 15 1 0 0.297532 1.044927 1.302671 16 1 0 1.803969 2.007801 0.810040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0312074 3.4961380 2.3616753 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6370425577 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.001150 -0.000064 -0.026055 Ang= 2.99 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) = 0.988364961670E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0046 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 0.003252481 -0.002624737 0.004906168 2 1 0.004929035 0.000603464 0.005757878 3 1 0.000439727 -0.001988104 0.002255233 4 6 0.002706885 -0.001287350 0.005933505 5 1 -0.002433810 0.001361844 0.008923033 6 1 0.003389711 -0.001185161 0.002090063 7 6 -0.001762208 -0.001847642 0.000096458 8 1 -0.002403261 -0.000590697 -0.005555859 9 1 0.000122342 -0.000090612 0.000302106 10 6 -0.004496682 0.002483423 -0.004648371 11 1 -0.004550889 -0.000181633 -0.004340668 12 6 0.002829867 -0.003117672 -0.010991299 13 1 -0.000974246 0.001521978 0.006377846 14 6 0.001054387 0.001240350 -0.008814040 15 1 -0.000794997 0.004676432 -0.003795726 16 1 -0.001308343 0.001026115 0.001503674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010991299 RMS 0.003800772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007676383 RMS 0.001939643 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00266 0.00433 0.00857 0.01000 Eigenvalues --- 0.01311 0.01515 0.01660 0.01743 0.01791 Eigenvalues --- 0.01936 0.02200 0.02254 0.02451 0.02644 Eigenvalues --- 0.03117 0.03811 0.04138 0.04392 0.04661 Eigenvalues --- 0.05955 0.06763 0.07299 0.07820 0.08679 Eigenvalues --- 0.09677 0.10463 0.11253 0.26169 0.28685 Eigenvalues --- 0.29315 0.30657 0.32102 0.33850 0.35286 Eigenvalues --- 0.35441 0.36589 0.37077 0.41093 0.60663 Eigenvalues --- 0.70234 0.77150 Eigenvectors required to have negative eigenvalues: R9 R10 D46 D43 D47 1 -0.55516 0.20913 0.18981 0.18789 0.18087 D44 R8 D49 D50 A10 1 0.17895 -0.17854 0.17382 0.16488 -0.14809 RFO step: Lambda0=1.402346730D-03 Lambda=-1.23335789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.03488221 RMS(Int)= 0.00177481 Iteration 2 RMS(Cart)= 0.00155986 RMS(Int)= 0.00039623 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00039623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07383 0.00065 0.00000 -0.00217 -0.00199 2.07184 R2 2.07560 0.00169 0.00000 0.00144 0.00157 2.07717 R3 2.50969 0.00174 0.00000 -0.00011 0.00012 2.50982 R4 4.76716 0.00768 0.00000 0.05594 0.05595 4.82312 R5 4.96484 0.00764 0.00000 -0.04388 -0.04383 4.92102 R6 2.06353 0.00452 0.00000 0.00094 0.00152 2.06505 R7 2.07158 0.00098 0.00000 -0.00015 0.00006 2.07163 R8 5.04996 0.00669 0.00000 -0.06246 -0.06245 4.98750 R9 5.52549 0.00746 0.00000 -0.21842 -0.21913 5.30636 R10 4.00665 0.00424 0.00000 0.09449 0.09505 4.10171 R11 2.07184 0.00135 0.00000 0.00099 0.00082 2.07266 R12 2.07283 0.00011 0.00000 0.00009 0.00009 2.07292 R13 2.52321 0.00101 0.00000 0.00116 0.00105 2.52425 R14 2.08430 0.00002 0.00000 -0.00003 -0.00003 2.08426 R15 2.75561 0.00199 0.00000 -0.00003 -0.00009 2.75551 R16 2.08516 -0.00053 0.00000 -0.00060 -0.00060 2.08456 R17 2.52300 0.00141 0.00000 0.00024 -0.00008 2.52291 R18 2.08730 -0.00238 0.00000 -0.00116 -0.00117 2.08614 R19 2.07250 0.00014 0.00000 -0.00040 -0.00040 2.07210 A1 1.98179 -0.00019 0.00000 0.00459 0.00474 1.98652 A2 2.17946 0.00044 0.00000 -0.00295 -0.00268 2.17678 A3 2.11842 -0.00036 0.00000 -0.00120 -0.00165 2.11677 A4 1.68094 -0.00010 0.00000 -0.04138 -0.04134 1.63960 A5 1.31465 0.00221 0.00000 0.03265 0.03229 1.34694 A6 2.10073 -0.00061 0.00000 0.00004 -0.00014 2.10059 A7 2.19331 0.00036 0.00000 -0.00087 -0.00192 2.19140 A8 1.64346 0.00087 0.00000 0.02453 0.02478 1.66824 A9 1.98508 0.00021 0.00000 0.00102 0.00224 1.98732 A10 1.89001 -0.00108 0.00000 -0.06132 -0.06114 1.82887 A11 1.10774 -0.00006 0.00000 0.03169 0.03178 1.13952 A12 1.27267 0.00003 0.00000 0.05764 0.05774 1.33041 A13 1.56153 0.00141 0.00000 -0.03129 -0.03118 1.53035 A14 2.01663 0.00016 0.00000 -0.00067 -0.00055 2.01608 A15 2.12583 -0.00022 0.00000 0.00220 0.00196 2.12779 A16 2.13827 0.00002 0.00000 -0.00123 -0.00113 2.13714 A17 1.51156 0.00186 0.00000 0.01196 0.01130 1.52285 A18 1.19220 0.00038 0.00000 0.00552 0.00575 1.19795 A19 1.38464 0.00194 0.00000 0.00552 0.00560 1.39024 A20 2.14613 -0.00250 0.00000 -0.01838 -0.01883 2.12730 A21 2.12644 -0.00042 0.00000 -0.00266 -0.00267 2.12377 A22 2.14234 0.00069 0.00000 0.00349 0.00333 2.14568 A23 2.01355 -0.00025 0.00000 -0.00099 -0.00084 2.01271 A24 1.17976 0.00178 0.00000 0.03544 0.03579 1.21556 A25 2.10882 -0.00158 0.00000 -0.06402 -0.06406 2.04476 A26 1.54942 -0.00002 0.00000 0.01689 0.01668 1.56610 A27 2.01410 -0.00177 0.00000 0.00225 0.00330 2.01739 A28 2.13891 0.00271 0.00000 -0.00433 -0.00545 2.13346 A29 2.12187 -0.00079 0.00000 0.00299 0.00307 2.12495 A30 1.42204 0.00042 0.00000 -0.01224 -0.01232 1.40972 A31 1.09438 0.00029 0.00000 0.03973 0.03986 1.13424 A32 2.27699 -0.00104 0.00000 -0.03746 -0.03770 2.23929 A33 2.12834 0.00025 0.00000 -0.00491 -0.00537 2.12297 A34 2.14968 0.00048 0.00000 0.00419 0.00338 2.15306 A35 2.00368 -0.00072 0.00000 0.00111 0.00236 2.00604 A36 1.57304 0.00177 0.00000 -0.04036 -0.04009 1.53295 D1 1.26374 -0.00139 0.00000 0.01871 0.01893 1.28267 D2 -1.78842 0.00009 0.00000 0.01325 0.01355 -1.77487 D3 -1.78623 0.00111 0.00000 -0.04009 -0.03986 -1.82609 D4 1.26943 -0.00026 0.00000 -0.03496 -0.03475 1.23468 D5 2.90365 0.00002 0.00000 0.00011 0.00035 2.90400 D6 -0.13497 0.00046 0.00000 -0.00232 -0.00215 -0.13712 D7 0.91334 0.00095 0.00000 0.05764 0.05757 0.97091 D8 -0.14190 0.00159 0.00000 -0.00602 -0.00571 -0.14760 D9 3.10267 0.00203 0.00000 -0.00845 -0.00821 3.09445 D10 -2.13220 0.00252 0.00000 0.05151 0.05151 -2.08070 D11 -0.28014 -0.00026 0.00000 -0.04444 -0.04420 -0.32434 D12 1.81216 0.00045 0.00000 -0.03385 -0.03365 1.77850 D13 -2.18923 -0.00162 0.00000 -0.04417 -0.04403 -2.23326 D14 -0.20967 -0.00089 0.00000 -0.04329 -0.04299 -0.25266 D15 -1.57310 0.00027 0.00000 0.00886 0.00879 -1.56431 D16 1.47715 -0.00011 0.00000 0.01091 0.01080 1.48794 D17 0.28384 0.00029 0.00000 -0.00339 -0.00271 0.28113 D18 0.83210 0.00210 0.00000 0.06407 0.06385 0.89595 D19 -2.21246 0.00256 0.00000 0.06182 0.06159 -2.15087 D20 -0.47729 0.00118 0.00000 0.00083 0.00103 -0.47626 D21 1.52805 -0.00190 0.00000 0.01535 0.01466 1.54271 D22 -0.78969 -0.00168 0.00000 0.03861 0.03781 -0.75188 D23 -2.54175 -0.00130 0.00000 -0.00740 -0.00723 -2.54898 D24 -0.63453 -0.00128 0.00000 0.02334 0.02292 -0.61160 D25 -2.95226 -0.00106 0.00000 0.04659 0.04607 -2.90619 D26 1.57887 -0.00069 0.00000 0.00059 0.00104 1.57990 D27 -2.51930 -0.00196 0.00000 -0.00930 -0.00912 -2.52842 D28 1.44615 -0.00174 0.00000 0.01395 0.01403 1.46018 D29 -0.30591 -0.00137 0.00000 -0.03205 -0.03101 -0.33692 D30 1.64165 0.00115 0.00000 -0.02280 -0.02244 1.61921 D31 -2.77206 0.00032 0.00000 0.01337 0.01247 -2.75959 D32 -0.56135 -0.00134 0.00000 0.00263 0.00239 -0.55896 D33 1.67703 -0.00147 0.00000 -0.02176 -0.02165 1.65537 D34 -1.67854 -0.00001 0.00000 0.01366 0.01347 -1.66506 D35 1.38956 -0.00056 0.00000 0.01812 0.01774 1.40730 D36 -1.87175 0.00251 0.00000 0.00863 0.00896 -1.86279 D37 -2.94024 -0.00093 0.00000 -0.00645 -0.00630 -2.94654 D38 0.15510 -0.00037 0.00000 -0.01091 -0.01098 0.14412 D39 1.19119 0.00192 0.00000 0.01343 0.01357 1.20476 D40 0.12270 -0.00152 0.00000 -0.00164 -0.00169 0.12100 D41 -3.06515 -0.00096 0.00000 -0.00611 -0.00637 -3.07152 D42 -0.67803 0.00110 0.00000 0.02366 0.02421 -0.65382 D43 -2.67989 0.00188 0.00000 0.08484 0.08476 -2.59513 D44 0.59793 0.00079 0.00000 0.07709 0.07680 0.67473 D45 -2.14194 0.00165 0.00000 0.02492 0.02566 -2.11627 D46 2.13939 0.00242 0.00000 0.08610 0.08621 2.22560 D47 -0.86597 0.00134 0.00000 0.07835 0.07825 -0.78773 D48 0.95617 0.00217 0.00000 0.02067 0.02120 0.97737 D49 -1.04569 0.00294 0.00000 0.08186 0.08175 -0.96394 D50 2.23214 0.00186 0.00000 0.07410 0.07379 2.30592 D51 0.21183 0.00063 0.00000 0.00606 0.00594 0.21777 D52 1.08823 0.00125 0.00000 0.05286 0.05277 1.14100 D53 -2.11490 0.00144 0.00000 0.06092 0.06106 -2.05383 D54 -0.87429 -0.00058 0.00000 -0.05182 -0.05170 -0.92599 D55 0.00211 0.00003 0.00000 -0.00502 -0.00487 -0.00276 D56 3.08217 0.00022 0.00000 0.00304 0.00342 3.08559 D57 2.41180 -0.00169 0.00000 -0.05994 -0.06011 2.35170 D58 -2.99499 -0.00107 0.00000 -0.01314 -0.01327 -3.00826 D59 0.08508 -0.00088 0.00000 -0.00508 -0.00498 0.08009 D60 -0.47687 0.00043 0.00000 0.00319 0.00299 -0.47388 D61 -1.50277 -0.00027 0.00000 -0.02425 -0.02369 -1.52646 D62 1.69556 -0.00048 0.00000 -0.03181 -0.03138 1.66417 Item Value Threshold Converged? Maximum Force 0.007676 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.183568 0.001800 NO RMS Displacement 0.035464 0.001200 NO Predicted change in Energy=-4.377228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463453 -0.956600 0.632396 2 1 0 -0.594994 -1.217253 0.016061 3 1 0 -2.145784 -1.798445 0.816628 4 6 0 -1.752050 0.269761 1.052753 5 1 0 -2.737121 0.493064 1.469804 6 1 0 -1.106361 1.149098 0.944871 7 6 0 -2.842885 -1.456138 -1.513232 8 1 0 -1.949222 -1.363690 -2.142357 9 1 0 -3.178179 -2.481895 -1.316558 10 6 0 -3.429684 -0.391664 -0.959281 11 1 0 -4.210636 -0.496830 -0.187570 12 6 0 -3.048698 0.979236 -1.278186 13 1 0 -3.874407 1.644960 -1.581250 14 6 0 -1.772760 1.365900 -1.348041 15 1 0 -0.943227 0.661196 -1.163811 16 1 0 -1.464295 2.378039 -1.635715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096371 0.000000 3 H 1.099191 1.839468 0.000000 4 C 1.328137 2.150516 2.118551 0.000000 5 H 2.103571 3.102784 2.455063 1.092777 0.000000 6 H 2.158499 2.593029 3.128075 1.096260 1.834480 7 C 2.599248 2.729252 2.455885 3.279166 3.564980 8 H 2.846217 2.552283 2.997206 3.593852 4.137153 9 H 3.010853 3.169864 2.466460 3.901165 4.099845 10 C 2.592036 3.109398 2.604090 2.701892 2.676348 11 H 2.903576 3.692337 2.639362 2.858446 2.428585 12 C 3.148140 3.538405 3.594303 2.760060 2.808005 13 H 4.181033 4.636617 4.538170 3.651513 3.453869 14 C 3.067867 3.149696 3.852014 2.639273 3.103560 15 H 2.472702 2.245425 3.379070 2.391772 3.190964 16 H 4.032883 4.050948 4.890954 3.428630 3.849346 6 7 8 9 10 6 H 0.000000 7 C 3.980583 0.000000 8 H 4.068844 1.096803 0.000000 9 H 4.752957 1.096942 1.855441 0.000000 10 C 3.376029 1.335777 2.129853 2.135408 0.000000 11 H 3.691616 2.132697 3.112336 2.506206 1.102944 12 C 2.956943 2.455332 2.728542 3.463765 1.458156 13 H 3.780111 3.268864 3.615681 4.193534 2.175422 14 C 2.397611 3.022640 2.848286 4.096550 2.446540 15 H 2.170530 2.865990 2.463685 3.859710 2.707917 16 H 2.880597 4.076325 3.806885 5.163160 3.462884 11 12 13 14 15 11 H 0.000000 12 C 2.172169 0.000000 13 H 2.577335 1.103100 0.000000 14 C 3.280198 1.335068 2.132881 0.000000 15 H 3.601394 2.132426 3.119914 1.103936 0.000000 16 H 4.231357 2.143550 2.519724 1.096509 1.855197 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 -1.713868 0.048419 0.260716 2 1 0 -1.711002 -0.004760 1.355793 3 1 0 -2.035619 -0.882058 -0.228068 4 6 0 -1.282175 1.085802 -0.447399 5 1 0 -1.108343 0.987141 -1.521740 6 1 0 -0.985042 2.058149 -0.037472 7 6 0 0.184701 -1.721176 0.402354 8 1 0 0.372662 -1.475382 1.454606 9 1 0 -0.374882 -2.648092 0.226359 10 6 0 0.543227 -0.901155 -0.589273 11 1 0 0.197046 -1.058195 -1.624639 12 6 0 1.359360 0.288651 -0.378304 13 1 0 2.253156 0.373095 -1.019263 14 6 0 1.129704 1.141461 0.622885 15 1 0 0.304612 0.984664 1.339344 16 1 0 1.761722 2.013423 0.829203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0326515 3.5229424 2.3824057 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7808451714 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001017 0.006649 -0.000663 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.983514416649E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0046 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 0.002858539 -0.002851564 0.005369264 2 1 0.004835395 0.000358941 0.005374642 3 1 0.000914294 -0.001691417 0.002033395 4 6 0.002957028 -0.001010796 0.006051510 5 1 -0.002275967 0.001625378 0.008677200 6 1 0.003295308 -0.001206371 0.001897290 7 6 -0.001908723 -0.001388940 0.000008454 8 1 -0.002417594 -0.000491771 -0.005231150 9 1 0.000135510 -0.000093561 0.000308430 10 6 -0.004603214 0.002362606 -0.004697309 11 1 -0.004391096 -0.000169797 -0.004366866 12 6 0.001202441 -0.003627885 -0.011225307 13 1 -0.000561268 0.001153394 0.006097911 14 6 0.001403122 0.001911226 -0.008451598 15 1 -0.000162489 0.004165503 -0.003291627 16 1 -0.001281285 0.000955055 0.001445763 ------------------------------------------------------------------- Cartesian Forces: Max 0.011225307 RMS 0.003726289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007720395 RMS 0.001916741 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00259 0.00399 0.00986 0.00999 Eigenvalues --- 0.01398 0.01521 0.01659 0.01745 0.01801 Eigenvalues --- 0.01930 0.02207 0.02295 0.02474 0.02669 Eigenvalues --- 0.03123 0.03835 0.04194 0.04411 0.04759 Eigenvalues --- 0.06024 0.06765 0.07463 0.07892 0.08713 Eigenvalues --- 0.09691 0.10552 0.11271 0.26439 0.28742 Eigenvalues --- 0.29397 0.30799 0.32302 0.33929 0.35322 Eigenvalues --- 0.35452 0.36602 0.37094 0.41213 0.60756 Eigenvalues --- 0.70431 0.77331 Eigenvectors required to have negative eigenvalues: R9 R10 D46 D47 D49 1 0.52364 -0.23664 -0.21264 -0.20370 -0.19541 D50 R8 D43 D44 D53 1 -0.18647 0.18576 -0.17696 -0.16802 -0.14790 RFO step: Lambda0=8.152080727D-04 Lambda=-1.11218111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03811772 RMS(Int)= 0.00120928 Iteration 2 RMS(Cart)= 0.00115079 RMS(Int)= 0.00044609 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00044609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07184 0.00083 0.00000 -0.00039 -0.00028 2.07156 R2 2.07717 0.00144 0.00000 -0.00019 -0.00003 2.07714 R3 2.50982 0.00184 0.00000 0.00116 0.00121 2.51102 R4 4.82312 0.00758 0.00000 0.02748 0.02743 4.85055 R5 4.92102 0.00772 0.00000 -0.01920 -0.01902 4.90200 R6 2.06505 0.00449 0.00000 0.00440 0.00482 2.06987 R7 2.07163 0.00087 0.00000 0.00001 0.00027 2.07190 R8 4.98750 0.00656 0.00000 -0.06164 -0.06166 4.92584 R9 5.30636 0.00745 0.00000 -0.20594 -0.20665 5.09971 R10 4.10171 0.00398 0.00000 0.11644 0.11708 4.21879 R11 2.07266 0.00118 0.00000 0.00048 0.00037 2.07303 R12 2.07292 0.00010 0.00000 0.00018 0.00018 2.07310 R13 2.52425 0.00054 0.00000 -0.00034 -0.00040 2.52385 R14 2.08426 0.00007 0.00000 0.00008 0.00008 2.08434 R15 2.75551 0.00178 0.00000 -0.00234 -0.00237 2.75314 R16 2.08456 -0.00056 0.00000 -0.00083 -0.00083 2.08372 R17 2.52291 0.00242 0.00000 0.00181 0.00142 2.52433 R18 2.08614 -0.00181 0.00000 0.00041 0.00032 2.08646 R19 2.07210 0.00014 0.00000 -0.00054 -0.00054 2.07156 A1 1.98652 -0.00019 0.00000 0.00491 0.00518 1.99171 A2 2.17678 0.00054 0.00000 -0.00178 -0.00144 2.17534 A3 2.11677 -0.00047 0.00000 -0.00276 -0.00339 2.11338 A4 1.63960 -0.00020 0.00000 -0.04040 -0.04053 1.59907 A5 1.34694 0.00238 0.00000 0.03569 0.03533 1.38227 A6 2.10059 -0.00063 0.00000 0.00067 0.00025 2.10084 A7 2.19140 0.00036 0.00000 -0.00203 -0.00299 2.18841 A8 1.66824 0.00079 0.00000 0.02220 0.02253 1.69078 A9 1.98732 0.00024 0.00000 0.00177 0.00314 1.99046 A10 1.82887 -0.00099 0.00000 -0.06041 -0.06019 1.76867 A11 1.13952 -0.00004 0.00000 0.03666 0.03669 1.17621 A12 1.33041 0.00011 0.00000 0.05753 0.05766 1.38807 A13 1.53035 0.00135 0.00000 -0.03689 -0.03664 1.49371 A14 2.01608 0.00011 0.00000 -0.00078 -0.00072 2.01536 A15 2.12779 -0.00015 0.00000 0.00165 0.00153 2.12931 A16 2.13714 0.00000 0.00000 -0.00051 -0.00047 2.13667 A17 1.52285 0.00204 0.00000 0.02589 0.02542 1.54827 A18 1.19795 0.00034 0.00000 -0.00127 -0.00119 1.19676 A19 1.39024 0.00208 0.00000 0.02359 0.02389 1.41414 A20 2.12730 -0.00260 0.00000 -0.03030 -0.03068 2.09662 A21 2.12377 -0.00041 0.00000 -0.00243 -0.00248 2.12129 A22 2.14568 0.00061 0.00000 0.00281 0.00254 2.14822 A23 2.01271 -0.00018 0.00000 -0.00051 -0.00021 2.01250 A24 1.21556 0.00181 0.00000 0.04332 0.04368 1.25924 A25 2.04476 -0.00143 0.00000 -0.06702 -0.06721 1.97754 A26 1.56610 -0.00032 0.00000 0.01188 0.01160 1.57770 A27 2.01739 -0.00171 0.00000 0.00346 0.00472 2.02211 A28 2.13346 0.00259 0.00000 -0.00359 -0.00485 2.12861 A29 2.12495 -0.00075 0.00000 0.00138 0.00134 2.12629 A30 1.40972 0.00051 0.00000 -0.00775 -0.00785 1.40187 A31 1.13424 0.00022 0.00000 0.04324 0.04352 1.17776 A32 2.23929 -0.00103 0.00000 -0.04711 -0.04754 2.19175 A33 2.12297 0.00026 0.00000 -0.00503 -0.00570 2.11727 A34 2.15306 0.00042 0.00000 0.00093 0.00003 2.15309 A35 2.00604 -0.00067 0.00000 0.00447 0.00602 2.01207 A36 1.53295 0.00166 0.00000 -0.04435 -0.04413 1.48882 D1 1.28267 -0.00149 0.00000 0.01752 0.01771 1.30038 D2 -1.77487 0.00008 0.00000 0.01264 0.01293 -1.76194 D3 -1.82609 0.00122 0.00000 -0.03652 -0.03621 -1.86230 D4 1.23468 -0.00023 0.00000 -0.03179 -0.03154 1.20314 D5 2.90400 -0.00012 0.00000 -0.00027 -0.00001 2.90399 D6 -0.13712 0.00030 0.00000 -0.00561 -0.00544 -0.14257 D7 0.97091 0.00076 0.00000 0.05751 0.05743 1.02834 D8 -0.14760 0.00154 0.00000 -0.00585 -0.00550 -0.15310 D9 3.09445 0.00196 0.00000 -0.01119 -0.01092 3.08353 D10 -2.08070 0.00242 0.00000 0.05193 0.05195 -2.02875 D11 -0.32434 -0.00026 0.00000 -0.04228 -0.04218 -0.36652 D12 1.77850 0.00045 0.00000 -0.03610 -0.03592 1.74258 D13 -2.23326 -0.00163 0.00000 -0.05404 -0.05380 -2.28706 D14 -0.25266 -0.00078 0.00000 -0.04267 -0.04256 -0.29522 D15 -1.56431 0.00041 0.00000 0.01113 0.01101 -1.55330 D16 1.48794 0.00004 0.00000 0.01567 0.01553 1.50348 D17 0.28113 0.00043 0.00000 -0.00231 -0.00166 0.27946 D18 0.89595 0.00186 0.00000 0.06407 0.06379 0.95973 D19 -2.15087 0.00230 0.00000 0.05908 0.05878 -2.09209 D20 -0.47626 0.00102 0.00000 0.00220 0.00238 -0.47388 D21 1.54271 -0.00198 0.00000 0.01413 0.01330 1.55600 D22 -0.75188 -0.00177 0.00000 0.04178 0.04076 -0.71112 D23 -2.54898 -0.00135 0.00000 -0.00846 -0.00828 -2.55725 D24 -0.61160 -0.00131 0.00000 0.02256 0.02216 -0.58944 D25 -2.90619 -0.00111 0.00000 0.05021 0.04963 -2.85656 D26 1.57990 -0.00069 0.00000 -0.00003 0.00059 1.58049 D27 -2.52842 -0.00196 0.00000 -0.00740 -0.00723 -2.53565 D28 1.46018 -0.00176 0.00000 0.02025 0.02023 1.48041 D29 -0.33692 -0.00134 0.00000 -0.02999 -0.02880 -0.36572 D30 1.61921 0.00120 0.00000 -0.01753 -0.01735 1.60186 D31 -2.75959 0.00030 0.00000 0.01878 0.01753 -2.74206 D32 -0.55896 -0.00132 0.00000 0.00325 0.00299 -0.55597 D33 1.65537 -0.00142 0.00000 -0.02028 -0.02017 1.63520 D34 -1.66506 0.00011 0.00000 0.01404 0.01382 -1.65124 D35 1.40730 -0.00046 0.00000 0.01967 0.01933 1.42663 D36 -1.86279 0.00262 0.00000 0.02204 0.02236 -1.84042 D37 -2.94654 -0.00091 0.00000 -0.01182 -0.01177 -2.95832 D38 0.14412 -0.00039 0.00000 -0.01531 -0.01547 0.12865 D39 1.20476 0.00202 0.00000 0.02807 0.02825 1.23301 D40 0.12100 -0.00152 0.00000 -0.00579 -0.00589 0.11512 D41 -3.07152 -0.00099 0.00000 -0.00929 -0.00958 -3.08111 D42 -0.65382 0.00098 0.00000 0.02733 0.02766 -0.62616 D43 -2.59513 0.00156 0.00000 0.08770 0.08741 -2.50772 D44 0.67473 0.00052 0.00000 0.07681 0.07633 0.75105 D45 -2.11627 0.00171 0.00000 0.04514 0.04576 -2.07051 D46 2.22560 0.00229 0.00000 0.10551 0.10551 2.33111 D47 -0.78773 0.00125 0.00000 0.09462 0.09443 -0.69330 D48 0.97737 0.00220 0.00000 0.04179 0.04221 1.01958 D49 -0.96394 0.00278 0.00000 0.10216 0.10195 -0.86198 D50 2.30592 0.00174 0.00000 0.09127 0.09087 2.39680 D51 0.21777 0.00064 0.00000 0.00546 0.00530 0.22307 D52 1.14100 0.00123 0.00000 0.06035 0.06031 1.20131 D53 -2.05383 0.00140 0.00000 0.06943 0.06963 -1.98420 D54 -0.92599 -0.00059 0.00000 -0.05661 -0.05667 -0.98265 D55 -0.00276 0.00000 0.00000 -0.00172 -0.00166 -0.00442 D56 3.08559 0.00017 0.00000 0.00737 0.00766 3.09325 D57 2.35170 -0.00165 0.00000 -0.06829 -0.06861 2.28309 D58 -3.00826 -0.00106 0.00000 -0.01339 -0.01361 -3.02187 D59 0.08009 -0.00089 0.00000 -0.00431 -0.00428 0.07581 D60 -0.47388 0.00042 0.00000 0.00389 0.00370 -0.47018 D61 -1.52646 -0.00032 0.00000 -0.03133 -0.03064 -1.55710 D62 1.66417 -0.00051 0.00000 -0.03962 -0.03912 1.62506 Item Value Threshold Converged? Maximum Force 0.007720 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.193877 0.001800 NO RMS Displacement 0.038290 0.001200 NO Predicted change in Energy=-9.271716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459694 -0.953471 0.644711 2 1 0 -0.569638 -1.244180 0.074629 3 1 0 -2.169322 -1.774565 0.819108 4 6 0 -1.739000 0.287796 1.027973 5 1 0 -2.739077 0.542162 1.395244 6 1 0 -1.064619 1.147425 0.936630 7 6 0 -2.827348 -1.452520 -1.514200 8 1 0 -1.912762 -1.345232 -2.110381 9 1 0 -3.160503 -2.483584 -1.342715 10 6 0 -3.446517 -0.400457 -0.972418 11 1 0 -4.260417 -0.524949 -0.238494 12 6 0 -3.062139 0.977455 -1.248402 13 1 0 -3.888432 1.670334 -1.478654 14 6 0 -1.782799 1.347190 -1.353277 15 1 0 -0.962868 0.618134 -1.229817 16 1 0 -1.468619 2.367201 -1.603425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096223 0.000000 3 H 1.099173 1.842429 0.000000 4 C 1.328775 2.150168 2.117105 0.000000 5 H 2.106428 3.105078 2.454339 1.095328 0.000000 6 H 2.157560 2.589948 3.126053 1.096402 1.838608 7 C 2.603925 2.768581 2.445616 3.267391 3.528656 8 H 2.819446 2.566800 2.971877 3.542067 4.066258 9 H 3.030488 3.202744 2.481658 3.914253 4.102336 10 C 2.620763 3.175627 2.594025 2.718616 2.644773 11 H 2.967783 3.773220 2.655700 2.936331 2.474329 12 C 3.143276 3.591467 3.556028 2.721803 2.698650 13 H 4.158342 4.682038 4.483568 3.579756 3.294401 14 C 3.064212 3.197792 3.822828 2.606643 3.019421 15 H 2.496123 2.307471 3.373222 2.410211 3.170431 16 H 4.010119 4.082414 4.849110 3.364712 3.733208 6 7 8 9 10 6 H 0.000000 7 C 3.984156 0.000000 8 H 4.027029 1.097001 0.000000 9 H 4.772041 1.097038 1.855267 0.000000 10 C 3.422550 1.335565 2.130719 2.135027 0.000000 11 H 3.793531 2.131079 3.112605 2.503071 1.102985 12 C 2.965357 2.455719 2.731108 3.463720 1.456900 13 H 3.752460 3.298391 3.660053 4.219407 2.177095 14 C 2.408187 2.992551 2.799863 4.070996 2.442803 15 H 2.232486 2.800851 2.352126 3.803025 2.696719 16 H 2.846568 4.055166 3.773118 5.143982 3.459795 11 12 13 14 15 11 H 0.000000 12 C 2.170945 0.000000 13 H 2.548654 1.102660 0.000000 14 C 3.299430 1.335820 2.133971 0.000000 15 H 3.628111 2.129881 3.118969 1.104106 0.000000 16 H 4.245197 2.144000 2.521247 1.096222 1.858656 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 -1.728744 -0.027842 0.223055 2 1 0 -1.803857 -0.084835 1.315215 3 1 0 -1.965418 -0.968975 -0.293119 4 6 0 -1.303228 1.035756 -0.450250 5 1 0 -1.044119 0.952285 -1.511212 6 1 0 -1.096885 2.021203 -0.016184 7 6 0 0.257380 -1.700539 0.417529 8 1 0 0.385474 -1.415845 1.469172 9 1 0 -0.236258 -2.665225 0.246669 10 6 0 0.611118 -0.889980 -0.583269 11 1 0 0.326867 -1.104226 -1.627240 12 6 0 1.332163 0.359219 -0.377955 13 1 0 2.190617 0.534631 -1.047392 14 6 0 1.058279 1.173890 0.644646 15 1 0 0.266899 0.931418 1.375383 16 1 0 1.614868 2.096547 0.846180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0377220 3.5368162 2.3981921 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8749195523 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.000541 0.008597 -0.023302 Ang= -2.85 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) = 0.974557816461E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0046 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 0.002439634 -0.002065353 0.005439305 2 1 0.004317861 0.000339465 0.005430514 3 1 0.001073396 -0.001885321 0.001717484 4 6 0.002659800 -0.001206599 0.006068551 5 1 -0.000966502 0.001469541 0.008050757 6 1 0.002935085 -0.001213320 0.001528552 7 6 -0.001740309 -0.002099095 -0.000235221 8 1 -0.002153191 -0.000561062 -0.005042363 9 1 0.000117827 -0.000085164 0.000299392 10 6 -0.005274136 0.002483268 -0.003852351 11 1 -0.003975748 -0.000132232 -0.004287449 12 6 0.000488362 -0.003047175 -0.011429192 13 1 -0.000279373 0.000775611 0.005694684 14 6 0.001160516 0.002127833 -0.007836216 15 1 0.000130472 0.004333024 -0.002838222 16 1 -0.000933693 0.000766579 0.001291774 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429192 RMS 0.003573403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007463264 RMS 0.001852017 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00244 0.00410 0.00995 0.01030 Eigenvalues --- 0.01434 0.01518 0.01648 0.01744 0.01809 Eigenvalues --- 0.01936 0.02214 0.02314 0.02506 0.02692 Eigenvalues --- 0.03126 0.03853 0.04239 0.04451 0.04866 Eigenvalues --- 0.06080 0.06801 0.07630 0.07981 0.08750 Eigenvalues --- 0.09704 0.10648 0.11299 0.26681 0.28804 Eigenvalues --- 0.29472 0.30924 0.32456 0.34004 0.35348 Eigenvalues --- 0.35467 0.36614 0.37112 0.41377 0.60870 Eigenvalues --- 0.70647 0.77506 Eigenvectors required to have negative eigenvalues: R9 R10 D46 D49 D47 1 0.49884 -0.25063 -0.22977 -0.21619 -0.21171 D50 D43 R8 D44 D53 1 -0.19812 -0.17670 0.17190 -0.15864 -0.15119 RFO step: Lambda0=1.321745137D-03 Lambda=-1.05058049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.078 Iteration 1 RMS(Cart)= 0.03301441 RMS(Int)= 0.00172679 Iteration 2 RMS(Cart)= 0.00152026 RMS(Int)= 0.00033745 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00033744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07156 0.00048 0.00000 0.00163 0.00169 2.07326 R2 2.07714 0.00166 0.00000 -0.00083 -0.00072 2.07642 R3 2.51102 0.00144 0.00000 -0.00078 -0.00063 2.51039 R4 4.85055 0.00732 0.00000 0.02064 0.02058 4.87113 R5 4.90200 0.00746 0.00000 0.03743 0.03749 4.93949 R6 2.06987 0.00340 0.00000 0.00036 0.00085 2.07072 R7 2.07190 0.00074 0.00000 0.00028 0.00057 2.07247 R8 4.92584 0.00646 0.00000 0.08468 0.08461 5.01045 R9 5.09971 0.00720 0.00000 0.22093 0.22040 5.32011 R10 4.21879 0.00357 0.00000 -0.09338 -0.09285 4.12594 R11 2.07303 0.00127 0.00000 -0.00024 -0.00031 2.07272 R12 2.07310 0.00009 0.00000 -0.00014 -0.00014 2.07296 R13 2.52385 0.00129 0.00000 -0.00079 -0.00083 2.52302 R14 2.08434 0.00010 0.00000 -0.00019 -0.00019 2.08415 R15 2.75314 0.00238 0.00000 0.00043 0.00034 2.75348 R16 2.08372 -0.00049 0.00000 0.00095 0.00095 2.08468 R17 2.52433 0.00277 0.00000 -0.00309 -0.00343 2.52090 R18 2.08646 -0.00185 0.00000 -0.00234 -0.00232 2.08414 R19 2.07156 0.00015 0.00000 0.00059 0.00059 2.07215 A1 1.99171 -0.00030 0.00000 -0.00250 -0.00233 1.98938 A2 2.17534 0.00067 0.00000 -0.00082 -0.00063 2.17471 A3 2.11338 -0.00047 0.00000 0.00314 0.00277 2.11615 A4 1.59907 -0.00002 0.00000 0.03207 0.03198 1.63105 A5 1.38227 0.00228 0.00000 -0.02786 -0.02812 1.35415 A6 2.10084 -0.00073 0.00000 0.00205 0.00180 2.10263 A7 2.18841 0.00052 0.00000 -0.00228 -0.00304 2.18537 A8 1.69078 0.00092 0.00000 -0.01945 -0.01931 1.67147 A9 1.99046 0.00019 0.00000 0.00014 0.00114 1.99160 A10 1.76867 -0.00082 0.00000 0.05508 0.05522 1.82389 A11 1.17621 -0.00016 0.00000 -0.03375 -0.03385 1.14236 A12 1.38807 0.00020 0.00000 -0.05594 -0.05572 1.33235 A13 1.49371 0.00144 0.00000 0.04040 0.04076 1.53447 A14 2.01536 0.00012 0.00000 0.00092 0.00095 2.01630 A15 2.12931 -0.00015 0.00000 -0.00194 -0.00199 2.12733 A16 2.13667 -0.00001 0.00000 0.00091 0.00092 2.13760 A17 1.54827 0.00191 0.00000 -0.02682 -0.02711 1.52116 A18 1.19676 0.00019 0.00000 0.00485 0.00501 1.20177 A19 1.41414 0.00207 0.00000 -0.01962 -0.01949 1.39465 A20 2.09662 -0.00252 0.00000 0.02565 0.02535 2.12197 A21 2.12129 -0.00053 0.00000 0.00293 0.00292 2.12421 A22 2.14822 0.00070 0.00000 -0.00356 -0.00380 2.14442 A23 2.01250 -0.00015 0.00000 0.00101 0.00123 2.01373 A24 1.25924 0.00159 0.00000 -0.03681 -0.03641 1.22283 A25 1.97754 -0.00115 0.00000 0.05101 0.05098 2.02852 A26 1.57770 -0.00057 0.00000 -0.00927 -0.00952 1.56818 A27 2.02211 -0.00169 0.00000 -0.00644 -0.00559 2.01652 A28 2.12861 0.00256 0.00000 0.00948 0.00855 2.13715 A29 2.12629 -0.00075 0.00000 -0.00322 -0.00311 2.12318 A30 1.40187 0.00050 0.00000 0.00713 0.00702 1.40890 A31 1.17776 0.00022 0.00000 -0.03955 -0.03931 1.13845 A32 2.19175 -0.00094 0.00000 0.04073 0.04043 2.23218 A33 2.11727 0.00031 0.00000 0.00586 0.00529 2.12255 A34 2.15309 0.00050 0.00000 -0.00119 -0.00180 2.15129 A35 2.01207 -0.00080 0.00000 -0.00483 -0.00365 2.00842 A36 1.48882 0.00161 0.00000 0.04717 0.04735 1.53617 D1 1.30038 -0.00170 0.00000 -0.01336 -0.01319 1.28719 D2 -1.76194 -0.00027 0.00000 -0.01092 -0.01071 -1.77265 D3 -1.86230 0.00116 0.00000 0.03114 0.03142 -1.83088 D4 1.20314 -0.00015 0.00000 0.02861 0.02886 1.23200 D5 2.90399 0.00003 0.00000 0.01108 0.01131 2.91530 D6 -0.14257 0.00027 0.00000 0.01244 0.01253 -0.13003 D7 1.02834 0.00064 0.00000 -0.04296 -0.04295 0.98539 D8 -0.15310 0.00154 0.00000 0.01393 0.01420 -0.13890 D9 3.08353 0.00178 0.00000 0.01530 0.01542 3.09895 D10 -2.02875 0.00216 0.00000 -0.04011 -0.04007 -2.06881 D11 -0.36652 -0.00024 0.00000 0.03484 0.03488 -0.33164 D12 1.74258 0.00064 0.00000 0.03070 0.03095 1.77353 D13 -2.28706 -0.00141 0.00000 0.04412 0.04430 -2.24276 D14 -0.29522 -0.00063 0.00000 0.03643 0.03650 -0.25872 D15 -1.55330 0.00020 0.00000 -0.01202 -0.01216 -1.56546 D16 1.50348 0.00002 0.00000 -0.01338 -0.01348 1.49000 D17 0.27946 0.00051 0.00000 0.00147 0.00199 0.28145 D18 0.95973 0.00181 0.00000 -0.05030 -0.05034 0.90939 D19 -2.09209 0.00208 0.00000 -0.04912 -0.04924 -2.14133 D20 -0.47388 0.00098 0.00000 0.00055 0.00069 -0.47319 D21 1.55600 -0.00207 0.00000 -0.01442 -0.01494 1.54106 D22 -0.71112 -0.00197 0.00000 -0.03921 -0.03986 -0.75099 D23 -2.55725 -0.00132 0.00000 0.00090 0.00105 -2.55620 D24 -0.58944 -0.00136 0.00000 -0.02548 -0.02577 -0.61521 D25 -2.85656 -0.00127 0.00000 -0.05027 -0.05070 -2.90726 D26 1.58049 -0.00062 0.00000 -0.01016 -0.00978 1.57071 D27 -2.53565 -0.00187 0.00000 -0.00359 -0.00338 -2.53903 D28 1.48041 -0.00177 0.00000 -0.02839 -0.02830 1.45211 D29 -0.36572 -0.00112 0.00000 0.01173 0.01262 -0.35310 D30 1.60186 0.00130 0.00000 0.01356 0.01366 1.61552 D31 -2.74206 0.00018 0.00000 -0.01509 -0.01582 -2.75788 D32 -0.55597 -0.00134 0.00000 -0.00771 -0.00790 -0.56387 D33 1.63520 -0.00132 0.00000 0.01077 0.01078 1.64598 D34 -1.65124 -0.00006 0.00000 -0.01075 -0.01096 -1.66220 D35 1.42663 -0.00069 0.00000 -0.01257 -0.01285 1.41378 D36 -1.84042 0.00261 0.00000 -0.02423 -0.02400 -1.86443 D37 -2.95832 -0.00081 0.00000 0.00086 0.00085 -2.95746 D38 0.12865 -0.00043 0.00000 0.00981 0.00964 0.13829 D39 1.23301 0.00195 0.00000 -0.02617 -0.02603 1.20697 D40 0.11512 -0.00147 0.00000 -0.00108 -0.00118 0.11394 D41 -3.08111 -0.00109 0.00000 0.00786 0.00761 -3.07349 D42 -0.62616 0.00103 0.00000 -0.02125 -0.02078 -0.64694 D43 -2.50772 0.00138 0.00000 -0.06493 -0.06510 -2.57282 D44 0.75105 0.00027 0.00000 -0.06295 -0.06331 0.68774 D45 -2.07051 0.00191 0.00000 -0.04069 -0.04009 -2.11060 D46 2.33111 0.00225 0.00000 -0.08438 -0.08441 2.24670 D47 -0.69330 0.00114 0.00000 -0.08239 -0.08262 -0.77592 D48 1.01958 0.00226 0.00000 -0.03220 -0.03175 0.98783 D49 -0.86198 0.00260 0.00000 -0.07588 -0.07607 -0.93805 D50 2.39680 0.00149 0.00000 -0.07390 -0.07428 2.32251 D51 0.22307 0.00055 0.00000 -0.00366 -0.00384 0.21923 D52 1.20131 0.00108 0.00000 -0.05352 -0.05361 1.14769 D53 -1.98420 0.00122 0.00000 -0.05830 -0.05815 -2.04235 D54 -0.98265 -0.00039 0.00000 0.04891 0.04888 -0.93378 D55 -0.00442 0.00014 0.00000 -0.00094 -0.00089 -0.00532 D56 3.09325 0.00028 0.00000 -0.00573 -0.00543 3.08783 D57 2.28309 -0.00152 0.00000 0.05116 0.05087 2.33396 D58 -3.02187 -0.00100 0.00000 0.00131 0.00110 -3.02077 D59 0.07581 -0.00085 0.00000 -0.00348 -0.00343 0.07237 D60 -0.47018 0.00043 0.00000 -0.00090 -0.00103 -0.47120 D61 -1.55710 -0.00024 0.00000 0.02945 0.03007 -1.52703 D62 1.62506 -0.00040 0.00000 0.03381 0.03423 1.65929 Item Value Threshold Converged? Maximum Force 0.007463 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.167597 0.001800 NO RMS Displacement 0.033664 0.001200 NO Predicted change in Energy=-5.906140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460728 -0.958929 0.644319 2 1 0 -0.586127 -1.224004 0.037292 3 1 0 -2.148602 -1.796266 0.826091 4 6 0 -1.746998 0.270409 1.058482 5 1 0 -2.733681 0.500497 1.475915 6 1 0 -1.093258 1.143791 0.946298 7 6 0 -2.842623 -1.455049 -1.518930 8 1 0 -1.948384 -1.359483 -2.146828 9 1 0 -3.176920 -2.481785 -1.325568 10 6 0 -3.433138 -0.392787 -0.966252 11 1 0 -4.221945 -0.499865 -0.202920 12 6 0 -3.050162 0.977476 -1.280557 13 1 0 -3.877384 1.648614 -1.567343 14 6 0 -1.775965 1.365120 -1.356216 15 1 0 -0.945951 0.661106 -1.177931 16 1 0 -1.471889 2.379894 -1.639341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097120 0.000000 3 H 1.098793 1.841471 0.000000 4 C 1.328440 2.150283 2.118121 0.000000 5 H 2.107579 3.107334 2.457582 1.095780 0.000000 6 H 2.155842 2.586488 3.126041 1.096703 1.839921 7 C 2.614463 2.750815 2.469255 3.289476 3.578425 8 H 2.861600 2.577689 3.011498 3.601543 4.147347 9 H 3.024047 3.186159 2.481332 3.911897 4.115674 10 C 2.608613 3.131053 2.613863 2.717066 2.692839 11 H 2.924530 3.715003 2.652974 2.882675 2.456449 12 C 3.159290 3.557346 3.597836 2.769347 2.815281 13 H 4.186998 4.653940 4.537005 3.651431 3.447847 14 C 3.082648 3.171931 3.859493 2.651415 3.112196 15 H 2.492007 2.271536 3.391335 2.407460 3.203853 16 H 4.045116 4.072315 4.896592 3.435675 3.850854 6 7 8 9 10 6 H 0.000000 7 C 3.986426 0.000000 8 H 4.070018 1.096838 0.000000 9 H 4.758972 1.096964 1.855622 0.000000 10 C 3.390274 1.335126 2.129027 2.135103 0.000000 11 H 3.716314 2.132320 3.112363 2.506077 1.102886 12 C 2.969178 2.452972 2.725017 3.461875 1.457079 13 H 3.784785 3.271971 3.620150 4.196343 2.173932 14 C 2.411773 3.019534 2.842227 4.094177 2.447147 15 H 2.183353 2.862125 2.454875 3.857043 2.709539 16 H 2.890820 4.074334 3.803620 5.161541 3.462269 11 12 13 14 15 11 H 0.000000 12 C 2.171846 0.000000 13 H 2.568332 1.103163 0.000000 14 C 3.284977 1.334005 2.130940 0.000000 15 H 3.609797 2.130335 3.117710 1.102881 0.000000 16 H 4.233098 2.141599 2.515226 1.096534 1.855733 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 -1.725951 -0.015468 0.257929 2 1 0 -1.731917 -0.067328 1.353806 3 1 0 -2.005011 -0.956864 -0.235269 4 6 0 -1.330562 1.040003 -0.445207 5 1 0 -1.150212 0.954089 -1.522624 6 1 0 -1.074268 2.019973 -0.024814 7 6 0 0.257070 -1.713046 0.403792 8 1 0 0.436460 -1.457413 1.455231 9 1 0 -0.264144 -2.662584 0.230466 10 6 0 0.583680 -0.882835 -0.589504 11 1 0 0.251748 -1.060341 -1.626168 12 6 0 1.347975 0.339744 -0.379186 13 1 0 2.227862 0.468785 -1.031963 14 6 0 1.091522 1.180511 0.624263 15 1 0 0.278578 0.989889 1.344771 16 1 0 1.688496 2.078339 0.824050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0313935 3.4907348 2.3682143 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6196876066 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000482 -0.008779 0.003902 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.968740388573E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0045 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 0.002545597 -0.001991872 0.004780438 2 1 0.004053962 0.000448957 0.005391466 3 1 0.000850404 -0.001885712 0.001789569 4 6 0.001903513 -0.001011626 0.005813731 5 1 -0.000321375 0.001253998 0.007372638 6 1 0.002649326 -0.001191277 0.001931243 7 6 -0.001383157 -0.002218891 0.000004878 8 1 -0.002212138 -0.000581593 -0.004996064 9 1 0.000157219 -0.000091140 0.000304892 10 6 -0.004593965 0.002271956 -0.004044455 11 1 -0.004077087 -0.000123338 -0.004096983 12 6 -0.000540427 -0.002764695 -0.010497999 13 1 -0.000593322 0.001048072 0.005668451 14 6 0.002291718 0.002358497 -0.007898552 15 1 0.000317500 0.003584214 -0.002905885 16 1 -0.001047768 0.000894449 0.001382631 ------------------------------------------------------------------- Cartesian Forces: Max 0.010497999 RMS 0.003404842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007078216 RMS 0.001767293 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00211 0.00403 0.00805 0.01039 Eigenvalues --- 0.01418 0.01536 0.01691 0.01726 0.01800 Eigenvalues --- 0.01914 0.02202 0.02313 0.02466 0.02652 Eigenvalues --- 0.03055 0.03851 0.04204 0.04421 0.04770 Eigenvalues --- 0.06040 0.06730 0.07583 0.07915 0.08727 Eigenvalues --- 0.09699 0.10567 0.11280 0.26523 0.28765 Eigenvalues --- 0.29412 0.30828 0.32333 0.33945 0.35330 Eigenvalues --- 0.35455 0.36603 0.37097 0.41240 0.60742 Eigenvalues --- 0.70478 0.77369 Eigenvectors required to have negative eigenvalues: R9 D46 D49 D47 R10 1 -0.50653 0.22712 0.21779 0.21215 0.20668 D50 R8 D43 D44 D53 1 0.20282 -0.18411 0.17645 0.16148 0.15005 RFO step: Lambda0=1.200255262D-03 Lambda=-1.05619346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.03665970 RMS(Int)= 0.00155231 Iteration 2 RMS(Cart)= 0.00143175 RMS(Int)= 0.00037646 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00037646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07326 0.00027 0.00000 -0.00120 -0.00120 2.07206 R2 2.07642 0.00155 0.00000 0.00061 0.00075 2.07717 R3 2.51039 0.00141 0.00000 0.00054 0.00065 2.51104 R4 4.87113 0.00708 0.00000 -0.04635 -0.04640 4.82473 R5 4.93949 0.00704 0.00000 -0.02780 -0.02779 4.91169 R6 2.07072 0.00273 0.00000 0.00339 0.00368 2.07441 R7 2.07247 0.00060 0.00000 -0.00002 0.00015 2.07262 R8 5.01045 0.00615 0.00000 -0.07621 -0.07616 4.93428 R9 5.32011 0.00671 0.00000 -0.21499 -0.21548 5.10463 R10 4.12594 0.00369 0.00000 0.09208 0.09251 4.21845 R11 2.07272 0.00114 0.00000 0.00129 0.00129 2.07401 R12 2.07296 0.00009 0.00000 0.00005 0.00005 2.07301 R13 2.52302 0.00143 0.00000 0.00055 0.00057 2.52359 R14 2.08415 0.00009 0.00000 0.00007 0.00007 2.08422 R15 2.75348 0.00241 0.00000 -0.00120 -0.00133 2.75215 R16 2.08468 -0.00039 0.00000 -0.00030 -0.00030 2.08437 R17 2.52090 0.00365 0.00000 0.00054 0.00027 2.52117 R18 2.08414 -0.00124 0.00000 -0.00124 -0.00119 2.08296 R19 2.07215 0.00018 0.00000 -0.00025 -0.00025 2.07190 A1 1.98938 -0.00040 0.00000 0.00363 0.00392 1.99330 A2 2.17471 0.00053 0.00000 0.00007 0.00038 2.17509 A3 2.11615 -0.00023 0.00000 -0.00366 -0.00427 2.11188 A4 1.63105 -0.00001 0.00000 -0.02965 -0.03003 1.60102 A5 1.35415 0.00220 0.00000 0.03163 0.03131 1.38545 A6 2.10263 -0.00063 0.00000 -0.00439 -0.00469 2.09794 A7 2.18537 0.00048 0.00000 0.00160 0.00082 2.18620 A8 1.67147 0.00087 0.00000 0.02465 0.02488 1.69635 A9 1.99160 0.00014 0.00000 0.00300 0.00408 1.99569 A10 1.82389 -0.00081 0.00000 -0.05803 -0.05785 1.76605 A11 1.14236 -0.00011 0.00000 0.03224 0.03220 1.17456 A12 1.33235 0.00048 0.00000 0.05469 0.05485 1.38720 A13 1.53447 0.00132 0.00000 -0.03163 -0.03136 1.50311 A14 2.01630 0.00010 0.00000 -0.00065 -0.00066 2.01565 A15 2.12733 -0.00015 0.00000 0.00138 0.00140 2.12873 A16 2.13760 0.00002 0.00000 -0.00073 -0.00075 2.13685 A17 1.52116 0.00172 0.00000 0.04016 0.03995 1.56111 A18 1.20177 0.00013 0.00000 -0.00511 -0.00499 1.19678 A19 1.39465 0.00191 0.00000 0.02768 0.02791 1.42255 A20 2.12197 -0.00233 0.00000 -0.03050 -0.03079 2.09118 A21 2.12421 -0.00055 0.00000 -0.00264 -0.00269 2.12152 A22 2.14442 0.00085 0.00000 0.00412 0.00378 2.14820 A23 2.01373 -0.00028 0.00000 -0.00162 -0.00124 2.01248 A24 1.22283 0.00163 0.00000 0.04140 0.04166 1.26449 A25 2.02852 -0.00104 0.00000 -0.05945 -0.05965 1.96887 A26 1.56818 -0.00074 0.00000 0.01104 0.01071 1.57890 A27 2.01652 -0.00149 0.00000 0.00151 0.00254 2.01906 A28 2.13715 0.00212 0.00000 0.00144 0.00041 2.13757 A29 2.12318 -0.00050 0.00000 -0.00212 -0.00215 2.12103 A30 1.40890 0.00042 0.00000 -0.00806 -0.00811 1.40079 A31 1.13845 0.00020 0.00000 0.04408 0.04432 1.18277 A32 2.23218 -0.00097 0.00000 -0.04339 -0.04372 2.18846 A33 2.12255 0.00022 0.00000 -0.00170 -0.00222 2.12034 A34 2.15129 0.00046 0.00000 0.00142 0.00059 2.15188 A35 2.00842 -0.00067 0.00000 0.00050 0.00183 2.01025 A36 1.53617 0.00139 0.00000 -0.04452 -0.04428 1.49189 D1 1.28719 -0.00160 0.00000 0.01438 0.01458 1.30176 D2 -1.77265 -0.00030 0.00000 0.01399 0.01426 -1.75838 D3 -1.83088 0.00103 0.00000 -0.02875 -0.02835 -1.85923 D4 1.23200 -0.00018 0.00000 -0.02820 -0.02782 1.20418 D5 2.91530 0.00003 0.00000 -0.00923 -0.00902 2.90628 D6 -0.13003 0.00025 0.00000 -0.01218 -0.01213 -0.14216 D7 0.98539 0.00064 0.00000 0.04576 0.04568 1.03107 D8 -0.13890 0.00143 0.00000 -0.00999 -0.00973 -0.14863 D9 3.09895 0.00164 0.00000 -0.01294 -0.01284 3.08611 D10 -2.06881 0.00203 0.00000 0.04501 0.04496 -2.02385 D11 -0.33164 -0.00027 0.00000 -0.03838 -0.03839 -0.37004 D12 1.77353 0.00063 0.00000 -0.03805 -0.03774 1.73580 D13 -2.24276 -0.00136 0.00000 -0.05647 -0.05611 -2.29887 D14 -0.25872 -0.00073 0.00000 -0.04425 -0.04409 -0.30281 D15 -1.56546 0.00031 0.00000 0.01075 0.01045 -1.55501 D16 1.49000 0.00014 0.00000 0.01337 0.01312 1.50312 D17 0.28145 0.00056 0.00000 -0.00035 0.00027 0.28172 D18 0.90939 0.00165 0.00000 0.05852 0.05848 0.96787 D19 -2.14133 0.00189 0.00000 0.05609 0.05596 -2.08537 D20 -0.47319 0.00083 0.00000 -0.00008 0.00017 -0.47302 D21 1.54106 -0.00185 0.00000 0.00685 0.00613 1.54719 D22 -0.75099 -0.00169 0.00000 0.03036 0.02941 -0.72158 D23 -2.55620 -0.00124 0.00000 -0.01322 -0.01311 -2.56931 D24 -0.61521 -0.00126 0.00000 0.01925 0.01898 -0.59623 D25 -2.90726 -0.00110 0.00000 0.04276 0.04226 -2.86500 D26 1.57071 -0.00065 0.00000 -0.00082 -0.00026 1.57045 D27 -2.53903 -0.00173 0.00000 -0.01024 -0.00997 -2.54900 D28 1.45211 -0.00156 0.00000 0.01327 0.01331 1.46541 D29 -0.35310 -0.00112 0.00000 -0.03031 -0.02922 -0.38232 D30 1.61552 0.00101 0.00000 -0.01287 -0.01271 1.60281 D31 -2.75788 0.00019 0.00000 0.01771 0.01670 -2.74118 D32 -0.56387 -0.00121 0.00000 0.00105 0.00080 -0.56307 D33 1.64598 -0.00124 0.00000 -0.02407 -0.02401 1.62197 D34 -1.66220 -0.00001 0.00000 0.01079 0.01057 -1.65163 D35 1.41378 -0.00059 0.00000 0.01074 0.01044 1.42422 D36 -1.86443 0.00241 0.00000 0.03747 0.03770 -1.82672 D37 -2.95746 -0.00078 0.00000 0.00138 0.00137 -2.95609 D38 0.13829 -0.00041 0.00000 -0.00230 -0.00248 0.13582 D39 1.20697 0.00180 0.00000 0.03743 0.03758 1.24455 D40 0.11394 -0.00139 0.00000 0.00134 0.00125 0.11519 D41 -3.07349 -0.00102 0.00000 -0.00234 -0.00260 -3.07609 D42 -0.64694 0.00130 0.00000 0.02631 0.02654 -0.62040 D43 -2.57282 0.00155 0.00000 0.07815 0.07794 -2.49488 D44 0.68774 0.00044 0.00000 0.07056 0.07026 0.75800 D45 -2.11060 0.00202 0.00000 0.04855 0.04900 -2.06160 D46 2.24670 0.00227 0.00000 0.10039 0.10040 2.34710 D47 -0.77592 0.00116 0.00000 0.09280 0.09272 -0.68320 D48 0.98783 0.00236 0.00000 0.04505 0.04533 1.03316 D49 -0.93805 0.00261 0.00000 0.09689 0.09673 -0.84132 D50 2.32251 0.00150 0.00000 0.08930 0.08905 2.41156 D51 0.21923 0.00046 0.00000 0.00664 0.00655 0.22578 D52 1.14769 0.00096 0.00000 0.06006 0.06013 1.20783 D53 -2.04235 0.00122 0.00000 0.06577 0.06597 -1.97639 D54 -0.93378 -0.00041 0.00000 -0.05111 -0.05123 -0.98501 D55 -0.00532 0.00009 0.00000 0.00231 0.00236 -0.00296 D56 3.08783 0.00034 0.00000 0.00802 0.00819 3.09602 D57 2.33396 -0.00154 0.00000 -0.05942 -0.05968 2.27428 D58 -3.02077 -0.00104 0.00000 -0.00600 -0.00609 -3.02686 D59 0.07237 -0.00078 0.00000 -0.00029 -0.00026 0.07212 D60 -0.47120 0.00045 0.00000 0.00228 0.00203 -0.46917 D61 -1.52703 -0.00016 0.00000 -0.03008 -0.02966 -1.55669 D62 1.65929 -0.00043 0.00000 -0.03538 -0.03502 1.62426 Item Value Threshold Converged? Maximum Force 0.007078 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.183271 0.001800 NO RMS Displacement 0.037052 0.001200 NO Predicted change in Energy=-4.471955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459169 -0.956260 0.649215 2 1 0 -0.570577 -1.252516 0.079203 3 1 0 -2.173797 -1.772433 0.826390 4 6 0 -1.733130 0.287585 1.027988 5 1 0 -2.734303 0.544428 1.397709 6 1 0 -1.053650 1.143088 0.931281 7 6 0 -2.826908 -1.454822 -1.513538 8 1 0 -1.903090 -1.348675 -2.096497 9 1 0 -3.165545 -2.485189 -1.349060 10 6 0 -3.449114 -0.402144 -0.976797 11 1 0 -4.272460 -0.525460 -0.253381 12 6 0 -3.060573 0.974797 -1.249006 13 1 0 -3.887743 1.670071 -1.470360 14 6 0 -1.785162 1.351388 -1.356024 15 1 0 -0.960102 0.629868 -1.239212 16 1 0 -1.478432 2.375014 -1.601398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096485 0.000000 3 H 1.099192 1.843615 0.000000 4 C 1.328786 2.150264 2.116248 0.000000 5 H 2.106721 3.106313 2.451207 1.097729 0.000000 6 H 2.156680 2.588111 3.125059 1.096782 1.844056 7 C 2.607062 2.769256 2.450040 3.269814 3.532837 8 H 2.808913 2.553137 2.965826 3.531097 4.060078 9 H 3.040139 3.208314 2.494829 3.923066 4.112091 10 C 2.628848 3.181862 2.599156 2.727542 2.654286 11 H 2.985778 3.787236 2.669313 2.958233 2.497336 12 C 3.145904 3.595156 3.555406 2.723795 2.701253 13 H 4.157906 4.684683 4.479231 3.577061 3.289881 14 C 3.074491 3.211762 3.830435 2.611110 3.022433 15 H 2.516153 2.330948 3.392760 2.419696 3.179378 16 H 4.020325 4.099707 4.855822 3.366883 3.731341 6 7 8 9 10 6 H 0.000000 7 C 3.983808 0.000000 8 H 4.012216 1.097519 0.000000 9 H 4.777494 1.096989 1.855834 0.000000 10 C 3.430270 1.335426 2.130690 2.134963 0.000000 11 H 3.814212 2.131039 3.112663 2.503259 1.102922 12 C 2.968116 2.455123 2.730665 3.463024 1.456375 13 H 3.752023 3.300332 3.666569 4.219297 2.174873 14 C 2.410449 2.997476 2.802240 4.077356 2.446921 15 H 2.232305 2.811788 2.353465 3.818328 2.707229 16 H 2.848253 4.061250 3.780386 5.150883 3.462126 11 12 13 14 15 11 H 0.000000 12 C 2.170417 0.000000 13 H 2.539567 1.103003 0.000000 14 C 3.305304 1.334146 2.129666 0.000000 15 H 3.643949 2.128626 3.115532 1.102253 0.000000 16 H 4.246939 2.141951 2.513741 1.096404 1.856174 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 -1.733816 -0.025674 0.219093 2 1 0 -1.812322 -0.085997 1.311099 3 1 0 -1.968715 -0.964437 -0.302221 4 6 0 -1.303820 1.039259 -0.449259 5 1 0 -1.043883 0.956053 -1.512518 6 1 0 -1.096782 2.022136 -0.008785 7 6 0 0.253290 -1.701255 0.420612 8 1 0 0.366041 -1.407854 1.472159 9 1 0 -0.233327 -2.669536 0.250261 10 6 0 0.614524 -0.895192 -0.580955 11 1 0 0.343718 -1.117153 -1.626820 12 6 0 1.331750 0.355586 -0.375602 13 1 0 2.185847 0.533265 -1.050556 14 6 0 1.064374 1.175893 0.642018 15 1 0 0.278539 0.942128 1.378754 16 1 0 1.623074 2.099695 0.833185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0307022 3.5279764 2.3895301 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7950599992 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000369 0.009245 -0.003147 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.968249295089E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0045 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 0.002274704 -0.001853081 0.004891660 2 1 0.004098013 0.000368249 0.005512550 3 1 0.001173646 -0.001977380 0.001612438 4 6 0.001585227 -0.001021426 0.006176826 5 1 0.000661985 0.001465820 0.007327235 6 1 0.002381490 -0.001308981 0.001699844 7 6 -0.001214638 -0.002255197 -0.000087353 8 1 -0.002424991 -0.000596828 -0.005017114 9 1 0.000165987 -0.000107492 0.000345799 10 6 -0.004773857 0.002518271 -0.003939085 11 1 -0.003855678 -0.000111214 -0.004228574 12 6 -0.002112955 -0.002637261 -0.010746242 13 1 -0.000474894 0.000675882 0.005472030 14 6 0.002617095 0.002811207 -0.007816005 15 1 0.000828419 0.003234565 -0.002410543 16 1 -0.000929554 0.000794868 0.001206534 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746242 RMS 0.003430329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007209456 RMS 0.001774160 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 27 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00130 0.00417 0.00931 0.00999 Eigenvalues --- 0.01466 0.01496 0.01596 0.01734 0.01821 Eigenvalues --- 0.01941 0.02208 0.02379 0.02584 0.02781 Eigenvalues --- 0.03200 0.03917 0.04246 0.04446 0.04887 Eigenvalues --- 0.06108 0.06745 0.07865 0.08002 0.08759 Eigenvalues --- 0.09714 0.10674 0.11313 0.26844 0.28980 Eigenvalues --- 0.29497 0.30933 0.32477 0.34010 0.35358 Eigenvalues --- 0.35470 0.36616 0.37117 0.41413 0.61178 Eigenvalues --- 0.70687 0.77575 Eigenvectors required to have negative eigenvalues: R4 D46 D49 D47 D50 1 -0.60542 0.26968 0.26195 0.23378 0.22604 D45 D48 A17 D13 R5 1 0.20561 0.19787 0.15414 -0.15280 0.14983 RFO step: Lambda0=2.022788538D-03 Lambda=-9.98467806D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.02453398 RMS(Int)= 0.00542066 Iteration 2 RMS(Cart)= 0.00460205 RMS(Int)= 0.00013568 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00013542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07206 0.00027 0.00000 -0.00139 -0.00151 2.07055 R2 2.07717 0.00152 0.00000 0.00153 0.00159 2.07876 R3 2.51104 0.00145 0.00000 -0.00168 -0.00176 2.50929 R4 4.82473 0.00721 0.00000 0.26359 0.26344 5.08817 R5 4.91169 0.00717 0.00000 0.00168 0.00174 4.91343 R6 2.07441 0.00213 0.00000 0.00359 0.00355 2.07795 R7 2.07262 0.00038 0.00000 0.00069 0.00069 2.07331 R8 4.93428 0.00620 0.00000 0.06966 0.06964 5.00392 R9 5.10463 0.00688 0.00000 0.08482 0.08476 5.18939 R10 4.21845 0.00348 0.00000 0.00525 0.00544 4.22388 R11 2.07401 0.00102 0.00000 -0.00159 -0.00148 2.07254 R12 2.07301 0.00010 0.00000 -0.00010 -0.00010 2.07291 R13 2.52359 0.00153 0.00000 -0.00098 -0.00085 2.52274 R14 2.08422 0.00012 0.00000 0.00020 0.00020 2.08442 R15 2.75215 0.00236 0.00000 0.00200 0.00199 2.75414 R16 2.08437 -0.00032 0.00000 0.00054 0.00054 2.08491 R17 2.52117 0.00456 0.00000 -0.00466 -0.00470 2.51647 R18 2.08296 -0.00081 0.00000 -0.00420 -0.00416 2.07880 R19 2.07190 0.00021 0.00000 0.00030 0.00030 2.07221 A1 1.99330 -0.00043 0.00000 0.00008 0.00032 1.99362 A2 2.17509 0.00054 0.00000 -0.00209 -0.00215 2.17294 A3 2.11188 -0.00020 0.00000 0.00233 0.00214 2.11402 A4 1.60102 -0.00005 0.00000 -0.02831 -0.02875 1.57227 A5 1.38545 0.00223 0.00000 0.00851 0.00836 1.39381 A6 2.09794 -0.00053 0.00000 0.00128 0.00113 2.09907 A7 2.18620 0.00040 0.00000 -0.00054 -0.00047 2.18572 A8 1.69635 0.00078 0.00000 -0.00153 -0.00149 1.69486 A9 1.99569 0.00011 0.00000 -0.00030 -0.00023 1.99545 A10 1.76605 -0.00069 0.00000 0.00662 0.00670 1.77275 A11 1.17456 -0.00013 0.00000 -0.00021 -0.00032 1.17424 A12 1.38720 0.00064 0.00000 -0.00878 -0.00881 1.37839 A13 1.50311 0.00135 0.00000 0.00897 0.00905 1.51216 A14 2.01565 0.00008 0.00000 0.00122 0.00104 2.01669 A15 2.12873 -0.00011 0.00000 -0.00130 -0.00098 2.12775 A16 2.13685 0.00000 0.00000 0.00057 0.00039 2.13724 A17 1.56111 0.00173 0.00000 -0.05028 -0.05007 1.51105 A18 1.19678 0.00004 0.00000 0.01812 0.01809 1.21487 A19 1.42255 0.00195 0.00000 -0.02492 -0.02482 1.39773 A20 2.09118 -0.00225 0.00000 0.01744 0.01727 2.10846 A21 2.12152 -0.00061 0.00000 0.00060 0.00058 2.12210 A22 2.14820 0.00081 0.00000 0.00037 0.00023 2.14843 A23 2.01248 -0.00019 0.00000 -0.00051 -0.00040 2.01208 A24 1.26449 0.00164 0.00000 -0.02405 -0.02390 1.24059 A25 1.96887 -0.00085 0.00000 0.02066 0.02049 1.98936 A26 1.57890 -0.00111 0.00000 0.00205 0.00208 1.58098 A27 2.01906 -0.00144 0.00000 -0.00662 -0.00634 2.01273 A28 2.13757 0.00187 0.00000 0.00799 0.00770 2.14527 A29 2.12103 -0.00031 0.00000 -0.00103 -0.00102 2.12001 A30 1.40079 0.00048 0.00000 0.00060 0.00051 1.40130 A31 1.18277 0.00012 0.00000 -0.01966 -0.01959 1.16318 A32 2.18846 -0.00093 0.00000 0.02395 0.02386 2.21231 A33 2.12034 0.00024 0.00000 0.00173 0.00151 2.12185 A34 2.15188 0.00042 0.00000 0.00339 0.00322 2.15510 A35 2.01025 -0.00066 0.00000 -0.00525 -0.00488 2.00538 A36 1.49189 0.00134 0.00000 0.03108 0.03110 1.52300 D1 1.30176 -0.00173 0.00000 -0.01516 -0.01505 1.28672 D2 -1.75838 -0.00043 0.00000 -0.01976 -0.01957 -1.77795 D3 -1.85923 0.00104 0.00000 -0.01841 -0.01823 -1.87746 D4 1.20418 -0.00017 0.00000 -0.01422 -0.01410 1.19008 D5 2.90628 0.00006 0.00000 0.02890 0.02894 2.93522 D6 -0.14216 0.00022 0.00000 0.02283 0.02289 -0.11926 D7 1.03107 0.00055 0.00000 0.02156 0.02151 1.05258 D8 -0.14863 0.00145 0.00000 0.02412 0.02422 -0.12442 D9 3.08611 0.00160 0.00000 0.01805 0.01817 3.10429 D10 -2.02385 0.00193 0.00000 0.01678 0.01679 -2.00706 D11 -0.37004 -0.00025 0.00000 0.01406 0.01378 -0.35625 D12 1.73580 0.00072 0.00000 0.04045 0.04084 1.77663 D13 -2.29887 -0.00124 0.00000 0.04752 0.04762 -2.25125 D14 -0.30281 -0.00058 0.00000 0.03461 0.03449 -0.26832 D15 -1.55501 0.00038 0.00000 -0.00574 -0.00577 -1.56078 D16 1.50312 0.00026 0.00000 -0.00032 -0.00037 1.50274 D17 0.28172 0.00068 0.00000 -0.00279 -0.00274 0.27898 D18 0.96787 0.00146 0.00000 0.00498 0.00501 0.97289 D19 -2.08537 0.00164 0.00000 -0.00086 -0.00078 -2.08615 D20 -0.47302 0.00073 0.00000 0.00690 0.00699 -0.46602 D21 1.54719 -0.00181 0.00000 -0.00211 -0.00221 1.54498 D22 -0.72158 -0.00171 0.00000 -0.01496 -0.01512 -0.73670 D23 -2.56931 -0.00118 0.00000 0.00917 0.00925 -2.56006 D24 -0.59623 -0.00131 0.00000 -0.00482 -0.00480 -0.60103 D25 -2.86500 -0.00121 0.00000 -0.01766 -0.01771 -2.88271 D26 1.57045 -0.00068 0.00000 0.00647 0.00666 1.57711 D27 -2.54900 -0.00168 0.00000 -0.00203 -0.00205 -2.55106 D28 1.46541 -0.00158 0.00000 -0.01487 -0.01496 1.45045 D29 -0.38232 -0.00105 0.00000 0.00926 0.00941 -0.37291 D30 1.60281 0.00086 0.00000 0.00950 0.00941 1.61222 D31 -2.74118 -0.00003 0.00000 -0.00932 -0.00957 -2.75075 D32 -0.56307 -0.00122 0.00000 -0.00318 -0.00318 -0.56625 D33 1.62197 -0.00116 0.00000 -0.00217 -0.00236 1.61960 D34 -1.65163 0.00000 0.00000 -0.01276 -0.01283 -1.66446 D35 1.42422 -0.00057 0.00000 -0.00466 -0.00464 1.41958 D36 -1.82672 0.00237 0.00000 -0.04017 -0.04016 -1.86688 D37 -2.95609 -0.00079 0.00000 -0.02104 -0.02123 -2.97732 D38 0.13582 -0.00044 0.00000 -0.00940 -0.00958 0.12624 D39 1.24455 0.00176 0.00000 -0.03149 -0.03138 1.21317 D40 0.11519 -0.00139 0.00000 -0.01236 -0.01245 0.10273 D41 -3.07609 -0.00104 0.00000 -0.00072 -0.00080 -3.07690 D42 -0.62040 0.00131 0.00000 -0.01766 -0.01759 -0.63799 D43 -2.49488 0.00134 0.00000 -0.03234 -0.03241 -2.52729 D44 0.75800 0.00023 0.00000 -0.03570 -0.03580 0.72221 D45 -2.06160 0.00217 0.00000 -0.05139 -0.05140 -2.11301 D46 2.34710 0.00220 0.00000 -0.06607 -0.06622 2.28088 D47 -0.68320 0.00109 0.00000 -0.06944 -0.06961 -0.75281 D48 1.03316 0.00248 0.00000 -0.04040 -0.04041 0.99275 D49 -0.84132 0.00251 0.00000 -0.05508 -0.05523 -0.89655 D50 2.41156 0.00140 0.00000 -0.05844 -0.05861 2.35295 D51 0.22578 0.00040 0.00000 -0.00209 -0.00207 0.22371 D52 1.20783 0.00082 0.00000 -0.02868 -0.02866 1.17916 D53 -1.97639 0.00110 0.00000 -0.03277 -0.03270 -2.00908 D54 -0.98501 -0.00039 0.00000 0.02741 0.02736 -0.95765 D55 -0.00296 0.00002 0.00000 0.00082 0.00076 -0.00219 D56 3.09602 0.00030 0.00000 -0.00327 -0.00327 3.09275 D57 2.27428 -0.00151 0.00000 0.02416 0.02405 2.29833 D58 -3.02686 -0.00109 0.00000 -0.00243 -0.00254 -3.02940 D59 0.07212 -0.00081 0.00000 -0.00653 -0.00658 0.06554 D60 -0.46917 0.00049 0.00000 0.00255 0.00240 -0.46677 D61 -1.55669 -0.00011 0.00000 0.02087 0.02095 -1.53574 D62 1.62426 -0.00039 0.00000 0.02447 0.02449 1.64876 Item Value Threshold Converged? Maximum Force 0.007209 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.132446 0.001800 NO RMS Displacement 0.027236 0.001200 NO Predicted change in Energy=-1.749651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448012 -0.959459 0.668319 2 1 0 -0.543005 -1.244625 0.120439 3 1 0 -2.161208 -1.782842 0.821513 4 6 0 -1.736901 0.278901 1.050696 5 1 0 -2.742550 0.524016 1.421803 6 1 0 -1.065216 1.141815 0.961522 7 6 0 -2.849300 -1.459137 -1.533327 8 1 0 -1.959291 -1.360628 -2.166585 9 1 0 -3.186602 -2.486318 -1.347867 10 6 0 -3.437256 -0.399798 -0.972725 11 1 0 -4.233879 -0.513104 -0.218259 12 6 0 -3.051811 0.974055 -1.269467 13 1 0 -3.884063 1.654517 -1.517604 14 6 0 -1.782379 1.365167 -1.363771 15 1 0 -0.950259 0.660536 -1.218202 16 1 0 -1.482022 2.385645 -1.629972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095687 0.000000 3 H 1.100034 1.843845 0.000000 4 C 1.327857 2.147532 2.117391 0.000000 5 H 2.108143 3.107996 2.453549 1.099606 0.000000 6 H 2.155889 2.583645 3.126407 1.097148 1.845802 7 C 2.657166 2.846042 2.474576 3.306869 3.560489 8 H 2.908439 2.692545 3.024527 3.617790 4.128184 9 H 3.069038 3.268995 2.500504 3.937153 4.114652 10 C 2.638814 3.207090 2.600077 2.728750 2.658912 11 H 2.957415 3.777881 2.643733 2.910742 2.447342 12 C 3.172643 3.626084 3.572933 2.755972 2.746108 13 H 4.188732 4.717083 4.500570 3.619225 3.349805 14 C 3.105652 3.248066 3.850836 2.647960 3.064128 15 H 2.535962 2.363779 3.405426 2.431532 3.193833 16 H 4.058697 4.138182 4.883376 3.418964 3.790504 6 7 8 9 10 6 H 0.000000 7 C 4.021465 0.000000 8 H 4.104467 1.096738 0.000000 9 H 4.795509 1.096936 1.855738 0.000000 10 C 3.427019 1.334977 2.129055 2.134742 0.000000 11 H 3.764448 2.131065 3.112558 2.503273 1.103025 12 C 2.991992 2.455821 2.729317 3.463885 1.457428 13 H 3.788777 3.281131 3.635522 4.202591 2.171805 14 C 2.443603 3.023865 2.847063 4.099515 2.450844 15 H 2.235183 2.863333 2.450037 3.862736 2.714723 16 H 2.904597 4.081806 3.814486 5.169255 3.466065 11 12 13 14 15 11 H 0.000000 12 C 2.171166 0.000000 13 H 2.551323 1.103287 0.000000 14 C 3.293926 1.331660 2.127079 0.000000 15 H 3.627599 2.125428 3.112048 1.100054 0.000000 16 H 4.238914 2.141678 2.513359 1.096565 1.851575 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 -1.747190 -0.116960 0.243241 2 1 0 -1.825609 -0.158949 1.335311 3 1 0 -1.921193 -1.079971 -0.259163 4 6 0 -1.386890 0.960538 -0.444062 5 1 0 -1.142825 0.879981 -1.513209 6 1 0 -1.228560 1.959214 -0.018254 7 6 0 0.378867 -1.702214 0.408718 8 1 0 0.541506 -1.436046 1.460164 9 1 0 -0.070553 -2.687525 0.234216 10 6 0 0.648350 -0.851696 -0.584340 11 1 0 0.343283 -1.061365 -1.623395 12 6 0 1.316156 0.427139 -0.377668 13 1 0 2.165631 0.630237 -1.051751 14 6 0 1.016881 1.245322 0.629472 15 1 0 0.238135 0.993249 1.364409 16 1 0 1.543138 2.188398 0.819509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0121774 3.4625048 2.3478458 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3996122443 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.000125 -0.006564 -0.028853 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.950482044206E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0045 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 0.001579765 -0.002362814 0.004149665 2 1 0.003902640 0.000232457 0.004488464 3 1 0.001555992 -0.001456621 0.001496868 4 6 0.000034048 -0.000010957 0.006284482 5 1 0.001626598 0.001293118 0.006155881 6 1 0.002080703 -0.001543829 0.001555373 7 6 -0.001100060 -0.001654797 0.000224336 8 1 -0.001831291 -0.000579109 -0.004447395 9 1 0.000188359 -0.000118464 0.000332082 10 6 -0.003902182 0.002536833 -0.003951670 11 1 -0.003652979 -0.000015334 -0.003727422 12 6 -0.004664251 -0.003271978 -0.009827678 13 1 -0.000661337 0.000930391 0.005257132 14 6 0.004488265 0.003199115 -0.007617275 15 1 0.001683111 0.001820819 -0.001661078 16 1 -0.001327380 0.001001170 0.001288234 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827678 RMS 0.003260287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006505365 RMS 0.001628800 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00168 0.00385 0.00890 0.01000 Eigenvalues --- 0.01425 0.01480 0.01606 0.01731 0.01822 Eigenvalues --- 0.01929 0.02200 0.02371 0.02551 0.02687 Eigenvalues --- 0.03191 0.03907 0.04230 0.04416 0.04882 Eigenvalues --- 0.06087 0.06657 0.07820 0.07961 0.08749 Eigenvalues --- 0.09705 0.10604 0.11289 0.26779 0.28968 Eigenvalues --- 0.29453 0.30932 0.32458 0.33991 0.35325 Eigenvalues --- 0.35463 0.36611 0.37103 0.41268 0.61156 Eigenvalues --- 0.70571 0.77462 Eigenvectors required to have negative eigenvalues: R9 D46 D49 D47 R10 1 0.50430 -0.23334 -0.22328 -0.21277 -0.20779 D50 R8 D43 D44 D53 1 -0.20272 0.17848 -0.17437 -0.15380 -0.14862 RFO step: Lambda0=1.460336064D-03 Lambda=-9.37350812D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.02994729 RMS(Int)= 0.00231091 Iteration 2 RMS(Cart)= 0.00198687 RMS(Int)= 0.00024746 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00024745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07055 0.00062 0.00000 0.00109 0.00111 2.07166 R2 2.07876 0.00081 0.00000 -0.00123 -0.00113 2.07763 R3 2.50929 0.00172 0.00000 -0.00099 -0.00084 2.50845 R4 5.08817 0.00631 0.00000 0.05132 0.05127 5.13945 R5 4.91343 0.00651 0.00000 0.05615 0.05614 4.96957 R6 2.07795 0.00111 0.00000 -0.00280 -0.00244 2.07551 R7 2.07331 0.00004 0.00000 -0.00028 -0.00014 2.07317 R8 5.00392 0.00552 0.00000 0.09743 0.09744 5.10136 R9 5.18939 0.00610 0.00000 0.22981 0.22938 5.41878 R10 4.22388 0.00312 0.00000 -0.06043 -0.06007 4.16381 R11 2.07254 0.00110 0.00000 0.00006 0.00003 2.07257 R12 2.07291 0.00011 0.00000 0.00000 0.00000 2.07291 R13 2.52274 0.00125 0.00000 -0.00016 -0.00014 2.52260 R14 2.08442 0.00009 0.00000 0.00016 0.00016 2.08457 R15 2.75414 0.00151 0.00000 0.00033 0.00025 2.75439 R16 2.08491 -0.00011 0.00000 0.00042 0.00042 2.08533 R17 2.51647 0.00622 0.00000 0.00059 0.00037 2.51684 R18 2.07880 0.00052 0.00000 0.00077 0.00084 2.07964 R19 2.07221 0.00026 0.00000 0.00032 0.00032 2.07253 A1 1.99362 -0.00035 0.00000 -0.00256 -0.00242 1.99120 A2 2.17294 0.00033 0.00000 -0.00245 -0.00228 2.17066 A3 2.11402 -0.00006 0.00000 0.00497 0.00466 2.11869 A4 1.57227 -0.00008 0.00000 0.02576 0.02558 1.59785 A5 1.39381 0.00215 0.00000 -0.02427 -0.02439 1.36942 A6 2.09907 -0.00027 0.00000 0.00496 0.00483 2.10390 A7 2.18572 0.00005 0.00000 -0.00325 -0.00386 2.18186 A8 1.69486 0.00047 0.00000 -0.02051 -0.02042 1.67444 A9 1.99545 0.00020 0.00000 -0.00163 -0.00088 1.99458 A10 1.77275 -0.00052 0.00000 0.05190 0.05201 1.82475 A11 1.17424 -0.00009 0.00000 -0.02857 -0.02868 1.14557 A12 1.37839 0.00099 0.00000 -0.05094 -0.05078 1.32761 A13 1.51216 0.00121 0.00000 0.03449 0.03476 1.54692 A14 2.01669 -0.00003 0.00000 -0.00004 -0.00004 2.01665 A15 2.12775 0.00007 0.00000 0.00019 0.00017 2.12792 A16 2.13724 -0.00006 0.00000 -0.00006 -0.00006 2.13718 A17 1.51105 0.00155 0.00000 -0.02785 -0.02812 1.48293 A18 1.21487 -0.00010 0.00000 0.00216 0.00225 1.21712 A19 1.39773 0.00176 0.00000 -0.01471 -0.01463 1.38310 A20 2.10846 -0.00188 0.00000 0.02206 0.02183 2.13029 A21 2.12210 -0.00050 0.00000 0.00072 0.00070 2.12280 A22 2.14843 0.00077 0.00000 0.00008 -0.00011 2.14832 A23 2.01208 -0.00026 0.00000 -0.00054 -0.00036 2.01172 A24 1.24059 0.00164 0.00000 -0.03117 -0.03087 1.20971 A25 1.98936 -0.00063 0.00000 0.04163 0.04160 2.03095 A26 1.58098 -0.00151 0.00000 -0.01162 -0.01186 1.56912 A27 2.01273 -0.00103 0.00000 -0.00345 -0.00289 2.00983 A28 2.14527 0.00108 0.00000 0.00343 0.00276 2.14802 A29 2.12001 0.00005 0.00000 0.00040 0.00052 2.12053 A30 1.40130 0.00042 0.00000 0.00902 0.00899 1.41029 A31 1.16318 0.00003 0.00000 -0.03709 -0.03698 1.12621 A32 2.21231 -0.00094 0.00000 0.03037 0.03019 2.24250 A33 2.12185 0.00017 0.00000 0.00268 0.00233 2.12418 A34 2.15510 0.00020 0.00000 -0.00233 -0.00279 2.15232 A35 2.00538 -0.00035 0.00000 -0.00034 0.00048 2.00585 A36 1.52300 0.00097 0.00000 0.04377 0.04398 1.56698 D1 1.28672 -0.00150 0.00000 -0.01383 -0.01368 1.27304 D2 -1.77795 -0.00035 0.00000 -0.01338 -0.01323 -1.79118 D3 -1.87746 0.00086 0.00000 0.02819 0.02850 -1.84895 D4 1.19008 -0.00023 0.00000 0.02741 0.02774 1.21783 D5 2.93522 -0.00005 0.00000 0.01611 0.01630 2.95152 D6 -0.11926 0.00013 0.00000 0.01499 0.01503 -0.10423 D7 1.05258 0.00035 0.00000 -0.03441 -0.03442 1.01816 D8 -0.12442 0.00118 0.00000 0.01693 0.01710 -0.10731 D9 3.10429 0.00136 0.00000 0.01581 0.01584 3.12012 D10 -2.00706 0.00158 0.00000 -0.03359 -0.03362 -2.04067 D11 -0.35625 -0.00012 0.00000 0.03635 0.03643 -0.31982 D12 1.77663 0.00053 0.00000 0.03297 0.03321 1.80984 D13 -2.25125 -0.00111 0.00000 0.04185 0.04204 -2.20921 D14 -0.26832 -0.00054 0.00000 0.03431 0.03447 -0.23385 D15 -1.56078 0.00067 0.00000 -0.01097 -0.01123 -1.57201 D16 1.50274 0.00050 0.00000 -0.01009 -0.01027 1.49247 D17 0.27898 0.00080 0.00000 0.00028 0.00077 0.27975 D18 0.97289 0.00089 0.00000 -0.04463 -0.04461 0.92827 D19 -2.08615 0.00108 0.00000 -0.04599 -0.04608 -2.13222 D20 -0.46602 0.00036 0.00000 0.00288 0.00302 -0.46300 D21 1.54498 -0.00139 0.00000 -0.00981 -0.01022 1.53476 D22 -0.73670 -0.00128 0.00000 -0.02884 -0.02934 -0.76604 D23 -2.56006 -0.00109 0.00000 0.00376 0.00382 -2.55624 D24 -0.60103 -0.00112 0.00000 -0.02300 -0.02322 -0.62425 D25 -2.88271 -0.00100 0.00000 -0.04203 -0.04234 -2.92505 D26 1.57711 -0.00082 0.00000 -0.00943 -0.00918 1.56793 D27 -2.55106 -0.00152 0.00000 -0.00054 -0.00031 -2.55136 D28 1.45045 -0.00141 0.00000 -0.01957 -0.01943 1.43102 D29 -0.37291 -0.00122 0.00000 0.01303 0.01373 -0.35918 D30 1.61222 0.00045 0.00000 0.00952 0.00971 1.62193 D31 -2.75075 0.00001 0.00000 -0.01362 -0.01404 -2.76479 D32 -0.56625 -0.00097 0.00000 -0.00601 -0.00620 -0.57246 D33 1.61960 -0.00106 0.00000 0.01406 0.01401 1.63362 D34 -1.66446 0.00029 0.00000 -0.00888 -0.00894 -1.67340 D35 1.41958 -0.00024 0.00000 -0.00739 -0.00750 1.41208 D36 -1.86688 0.00213 0.00000 -0.02676 -0.02659 -1.89347 D37 -2.97732 -0.00057 0.00000 -0.00786 -0.00785 -2.98517 D38 0.12624 -0.00026 0.00000 0.00087 0.00081 0.12704 D39 1.21317 0.00157 0.00000 -0.02516 -0.02505 1.18812 D40 0.10273 -0.00114 0.00000 -0.00627 -0.00631 0.09642 D41 -3.07690 -0.00083 0.00000 0.00247 0.00234 -3.07455 D42 -0.63799 0.00139 0.00000 -0.01544 -0.01509 -0.65308 D43 -2.52729 0.00126 0.00000 -0.05098 -0.05105 -2.57835 D44 0.72221 0.00012 0.00000 -0.05501 -0.05518 0.66703 D45 -2.11301 0.00223 0.00000 -0.03149 -0.03110 -2.14411 D46 2.28088 0.00210 0.00000 -0.06703 -0.06707 2.21381 D47 -0.75281 0.00096 0.00000 -0.07106 -0.07119 -0.82400 D48 0.99275 0.00251 0.00000 -0.02324 -0.02293 0.96982 D49 -0.89655 0.00238 0.00000 -0.05878 -0.05889 -0.95545 D50 2.35295 0.00125 0.00000 -0.06281 -0.06302 2.28993 D51 0.22371 0.00024 0.00000 -0.00520 -0.00528 0.21843 D52 1.17916 0.00055 0.00000 -0.04870 -0.04871 1.13046 D53 -2.00908 0.00104 0.00000 -0.04839 -0.04826 -2.05734 D54 -0.95765 -0.00043 0.00000 0.04173 0.04169 -0.91596 D55 -0.00219 -0.00012 0.00000 -0.00177 -0.00174 -0.00393 D56 3.09275 0.00037 0.00000 -0.00146 -0.00129 3.09146 D57 2.29833 -0.00157 0.00000 0.03768 0.03750 2.33583 D58 -3.02940 -0.00127 0.00000 -0.00582 -0.00592 -3.03532 D59 0.06554 -0.00077 0.00000 -0.00551 -0.00548 0.06007 D60 -0.46677 0.00049 0.00000 0.00114 0.00096 -0.46580 D61 -1.53574 0.00000 0.00000 0.02518 0.02550 -1.51024 D62 1.64876 -0.00047 0.00000 0.02495 0.02518 1.67393 Item Value Threshold Converged? Maximum Force 0.006505 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.155730 0.001800 NO RMS Displacement 0.031018 0.001200 NO Predicted change in Energy=-1.147423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445573 -0.964291 0.673372 2 1 0 -0.551588 -1.223111 0.094047 3 1 0 -2.137358 -1.804286 0.830226 4 6 0 -1.742574 0.262190 1.085148 5 1 0 -2.732866 0.485793 1.504211 6 1 0 -1.090244 1.137627 0.977215 7 6 0 -2.864078 -1.461287 -1.540478 8 1 0 -1.995901 -1.376748 -2.205302 9 1 0 -3.201385 -2.483763 -1.330620 10 6 0 -3.426497 -0.391120 -0.974447 11 1 0 -4.202579 -0.488823 -0.196628 12 6 0 -3.044525 0.976410 -1.303755 13 1 0 -3.877457 1.638623 -1.596045 14 6 0 -1.777357 1.380815 -1.371455 15 1 0 -0.939866 0.694197 -1.175854 16 1 0 -1.483904 2.396514 -1.663124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096273 0.000000 3 H 1.099436 1.842387 0.000000 4 C 1.327413 2.146356 2.119236 0.000000 5 H 2.109541 3.109162 2.460355 1.098313 0.000000 6 H 2.153286 2.577444 3.126165 1.097075 1.844131 7 C 2.675872 2.841832 2.503199 3.334975 3.616417 8 H 2.959686 2.719678 3.068750 3.684746 4.215764 9 H 3.067190 3.261955 2.502619 3.937553 4.132075 10 C 2.639676 3.177891 2.629783 2.739405 2.719163 11 H 2.929855 3.735426 2.655185 2.873777 2.450058 12 C 3.198750 3.606450 3.620649 2.812836 2.867492 13 H 4.223681 4.701844 4.557232 3.693385 3.500100 14 C 3.129045 3.229649 3.888684 2.699524 3.159671 15 H 2.534948 2.332269 3.420638 2.437848 3.231259 16 H 4.093372 4.130199 4.928541 3.489305 3.904200 6 7 8 9 10 6 H 0.000000 7 C 4.029841 0.000000 8 H 4.155804 1.096754 0.000000 9 H 4.785132 1.096938 1.855732 0.000000 10 C 3.406484 1.334902 2.129101 2.134640 0.000000 11 H 3.702685 2.131479 3.113295 2.503620 1.103109 12 C 3.007994 2.455803 2.729423 3.463831 1.457562 13 H 3.826385 3.261820 3.606093 4.185880 2.170163 14 C 2.459170 3.047470 2.889154 4.118796 2.452964 15 H 2.203395 2.912329 2.542398 3.903569 2.720628 16 H 2.951466 4.099092 3.846245 5.184342 3.466821 11 12 13 14 15 11 H 0.000000 12 C 2.171112 0.000000 13 H 2.567119 1.103511 0.000000 14 C 3.279857 1.331857 2.127752 0.000000 15 H 3.606067 2.127344 3.114152 1.100497 0.000000 16 H 4.226934 2.140416 2.511572 1.096736 1.852374 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 -1.749977 -0.128102 0.273634 2 1 0 -1.767657 -0.158889 1.369331 3 1 0 -1.946716 -1.097773 -0.205732 4 6 0 -1.432979 0.944762 -0.440859 5 1 0 -1.261616 0.864242 -1.522729 6 1 0 -1.243944 1.943141 -0.027241 7 6 0 0.405184 -1.709544 0.394527 8 1 0 0.613538 -1.470724 1.444491 9 1 0 -0.059601 -2.686780 0.214925 10 6 0 0.642080 -0.837594 -0.588094 11 1 0 0.299070 -1.021904 -1.620192 12 6 0 1.331541 0.429393 -0.378633 13 1 0 2.195731 0.608273 -1.041138 14 6 0 1.031149 1.264848 0.614153 15 1 0 0.232246 1.040622 1.337044 16 1 0 1.576961 2.197211 0.802878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0056565 3.3960334 2.3098849 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0410856264 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000415 -0.007388 -0.003648 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) = 0.938674082361E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0044 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 0.001589647 -0.002266053 0.003301850 2 1 0.003695353 0.000277441 0.004195180 3 1 0.001147973 -0.001411882 0.001565952 4 6 0.000102918 -0.000023147 0.005685230 5 1 0.000998397 0.001145142 0.005694183 6 1 0.002105345 -0.001293191 0.001668152 7 6 -0.000866941 -0.001184738 0.000549556 8 1 -0.001907682 -0.000557823 -0.004139720 9 1 0.000198462 -0.000093329 0.000314935 10 6 -0.003385644 0.001985912 -0.003929901 11 1 -0.003523614 -0.000019339 -0.003427015 12 6 -0.003005980 -0.003086106 -0.009014477 13 1 -0.000691174 0.001081107 0.004999891 14 6 0.003682540 0.002505400 -0.007004595 15 1 0.001110169 0.002008490 -0.001762860 16 1 -0.001249769 0.000932114 0.001303639 ------------------------------------------------------------------- Cartesian Forces: Max 0.009014477 RMS 0.002951654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005890236 RMS 0.001467027 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00198 0.00350 0.00902 0.01024 Eigenvalues --- 0.01412 0.01495 0.01606 0.01729 0.01812 Eigenvalues --- 0.01924 0.02192 0.02360 0.02493 0.02647 Eigenvalues --- 0.03187 0.03883 0.04195 0.04384 0.04794 Eigenvalues --- 0.06036 0.06611 0.07665 0.07912 0.08722 Eigenvalues --- 0.09693 0.10523 0.11262 0.26579 0.28890 Eigenvalues --- 0.29394 0.30840 0.32325 0.33930 0.35300 Eigenvalues --- 0.35452 0.36599 0.37086 0.41128 0.61025 Eigenvalues --- 0.70410 0.77323 Eigenvectors required to have negative eigenvalues: R9 D46 D49 D47 D50 1 0.52935 -0.22193 -0.21091 -0.20769 -0.19667 R8 D43 R10 D44 A10 1 0.19639 -0.17272 -0.16976 -0.15849 0.15049 RFO step: Lambda0=9.039027821D-04 Lambda=-8.31606648D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.03119043 RMS(Int)= 0.00253706 Iteration 2 RMS(Cart)= 0.00218231 RMS(Int)= 0.00027897 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00027895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07166 0.00058 0.00000 0.00145 0.00149 2.07315 R2 2.07763 0.00086 0.00000 -0.00047 -0.00039 2.07724 R3 2.50845 0.00171 0.00000 -0.00053 -0.00039 2.50806 R4 5.13945 0.00574 0.00000 0.04013 0.04008 5.17953 R5 4.96957 0.00589 0.00000 0.05500 0.05501 5.02458 R6 2.07551 0.00126 0.00000 0.00009 0.00055 2.07606 R7 2.07317 0.00020 0.00000 0.00049 0.00065 2.07383 R8 5.10136 0.00499 0.00000 0.09851 0.09853 5.19989 R9 5.41878 0.00555 0.00000 0.23294 0.23243 5.65120 R10 4.16381 0.00303 0.00000 -0.04969 -0.04925 4.11457 R11 2.07257 0.00086 0.00000 -0.00037 -0.00043 2.07214 R12 2.07291 0.00009 0.00000 -0.00008 -0.00008 2.07283 R13 2.52260 0.00074 0.00000 -0.00104 -0.00102 2.52158 R14 2.08457 0.00006 0.00000 0.00006 0.00006 2.08464 R15 2.75439 0.00137 0.00000 0.00063 0.00060 2.75499 R16 2.08533 -0.00015 0.00000 0.00050 0.00050 2.08583 R17 2.51684 0.00491 0.00000 -0.00206 -0.00232 2.51452 R18 2.07964 0.00010 0.00000 -0.00087 -0.00083 2.07881 R19 2.07253 0.00018 0.00000 0.00026 0.00026 2.07279 A1 1.99120 -0.00028 0.00000 -0.00227 -0.00209 1.98910 A2 2.17066 0.00032 0.00000 -0.00035 -0.00018 2.17047 A3 2.11869 -0.00010 0.00000 0.00248 0.00213 2.12082 A4 1.59785 -0.00017 0.00000 0.02884 0.02866 1.62651 A5 1.36942 0.00191 0.00000 -0.02631 -0.02650 1.34291 A6 2.10390 -0.00024 0.00000 0.00169 0.00156 2.10546 A7 2.18186 0.00007 0.00000 -0.00164 -0.00242 2.17944 A8 1.67444 0.00041 0.00000 -0.02344 -0.02327 1.65118 A9 1.99458 0.00015 0.00000 -0.00004 0.00088 1.99545 A10 1.82475 -0.00056 0.00000 0.05638 0.05650 1.88125 A11 1.14557 -0.00001 0.00000 -0.02905 -0.02911 1.11646 A12 1.32761 0.00077 0.00000 -0.05412 -0.05394 1.27367 A13 1.54692 0.00100 0.00000 0.03322 0.03346 1.58038 A14 2.01665 -0.00002 0.00000 0.00065 0.00065 2.01731 A15 2.12792 0.00005 0.00000 -0.00141 -0.00142 2.12650 A16 2.13718 -0.00005 0.00000 0.00079 0.00079 2.13798 A17 1.48293 0.00143 0.00000 -0.02666 -0.02700 1.45593 A18 1.21712 -0.00008 0.00000 0.00337 0.00349 1.22061 A19 1.38310 0.00161 0.00000 -0.01461 -0.01456 1.36854 A20 2.13029 -0.00173 0.00000 0.02045 0.02021 2.15050 A21 2.12280 -0.00044 0.00000 0.00196 0.00192 2.12472 A22 2.14832 0.00074 0.00000 -0.00183 -0.00198 2.14634 A23 2.01172 -0.00030 0.00000 0.00005 0.00022 2.01194 A24 1.20971 0.00151 0.00000 -0.03331 -0.03297 1.17675 A25 2.03095 -0.00072 0.00000 0.04284 0.04281 2.07376 A26 1.56912 -0.00116 0.00000 -0.00909 -0.00938 1.55974 A27 2.00983 -0.00099 0.00000 -0.00305 -0.00239 2.00744 A28 2.14802 0.00115 0.00000 0.00434 0.00361 2.15163 A29 2.12053 -0.00006 0.00000 -0.00101 -0.00092 2.11961 A30 1.41029 0.00039 0.00000 0.00755 0.00751 1.41780 A31 1.12621 0.00005 0.00000 -0.03459 -0.03453 1.09168 A32 2.24250 -0.00091 0.00000 0.02989 0.02969 2.27220 A33 2.12418 0.00015 0.00000 0.00186 0.00148 2.12566 A34 2.15232 0.00022 0.00000 -0.00134 -0.00180 2.15052 A35 2.00585 -0.00036 0.00000 -0.00055 0.00029 2.00615 A36 1.56698 0.00095 0.00000 0.04004 0.04026 1.60724 D1 1.27304 -0.00128 0.00000 -0.01451 -0.01427 1.25877 D2 -1.79118 -0.00030 0.00000 -0.01257 -0.01229 -1.80347 D3 -1.84895 0.00074 0.00000 0.03260 0.03286 -1.81609 D4 1.21783 -0.00018 0.00000 0.03060 0.03084 1.24866 D5 2.95152 -0.00004 0.00000 0.01226 0.01246 2.96397 D6 -0.10423 0.00018 0.00000 0.01202 0.01210 -0.09214 D7 1.01816 0.00044 0.00000 -0.04072 -0.04075 0.97741 D8 -0.10731 0.00102 0.00000 0.01454 0.01477 -0.09255 D9 3.12012 0.00124 0.00000 0.01430 0.01441 3.13453 D10 -2.04067 0.00150 0.00000 -0.03844 -0.03844 -2.07911 D11 -0.31982 -0.00007 0.00000 0.03741 0.03752 -0.28231 D12 1.80984 0.00043 0.00000 0.03457 0.03487 1.84471 D13 -2.20921 -0.00108 0.00000 0.04438 0.04459 -2.16461 D14 -0.23385 -0.00057 0.00000 0.03693 0.03710 -0.19675 D15 -1.57201 0.00062 0.00000 -0.01123 -0.01132 -1.58333 D16 1.49247 0.00043 0.00000 -0.01110 -0.01116 1.48131 D17 0.27975 0.00064 0.00000 -0.00075 -0.00015 0.27960 D18 0.92827 0.00093 0.00000 -0.05010 -0.05018 0.87809 D19 -2.13222 0.00115 0.00000 -0.05041 -0.05057 -2.18279 D20 -0.46300 0.00043 0.00000 0.00378 0.00387 -0.45912 D21 1.53476 -0.00130 0.00000 -0.00944 -0.00987 1.52489 D22 -0.76604 -0.00115 0.00000 -0.02817 -0.02872 -0.79475 D23 -2.55624 -0.00101 0.00000 0.00635 0.00637 -2.54987 D24 -0.62425 -0.00104 0.00000 -0.01912 -0.01932 -0.64357 D25 -2.92505 -0.00089 0.00000 -0.03785 -0.03816 -2.96321 D26 1.56793 -0.00074 0.00000 -0.00333 -0.00307 1.56486 D27 -2.55136 -0.00142 0.00000 0.00586 0.00615 -2.54521 D28 1.43102 -0.00127 0.00000 -0.01286 -0.01270 1.41833 D29 -0.35918 -0.00112 0.00000 0.02166 0.02239 -0.33679 D30 1.62193 0.00049 0.00000 0.01628 0.01646 1.63839 D31 -2.76479 0.00013 0.00000 -0.01027 -0.01081 -2.77560 D32 -0.57246 -0.00091 0.00000 -0.00187 -0.00207 -0.57453 D33 1.63362 -0.00103 0.00000 0.01825 0.01819 1.65181 D34 -1.67340 0.00027 0.00000 -0.01119 -0.01132 -1.68472 D35 1.41208 -0.00013 0.00000 -0.01059 -0.01080 1.40128 D36 -1.89347 0.00185 0.00000 -0.02415 -0.02396 -1.91744 D37 -2.98517 -0.00064 0.00000 -0.00544 -0.00541 -2.99058 D38 0.12704 -0.00034 0.00000 0.00236 0.00228 0.12932 D39 1.18812 0.00142 0.00000 -0.02352 -0.02342 1.16469 D40 0.09642 -0.00106 0.00000 -0.00481 -0.00487 0.09155 D41 -3.07455 -0.00076 0.00000 0.00298 0.00282 -3.07173 D42 -0.65308 0.00122 0.00000 -0.01786 -0.01738 -0.67047 D43 -2.57835 0.00127 0.00000 -0.05486 -0.05491 -2.63326 D44 0.66703 0.00022 0.00000 -0.05786 -0.05804 0.60899 D45 -2.14411 0.00194 0.00000 -0.03362 -0.03311 -2.17722 D46 2.21381 0.00199 0.00000 -0.07062 -0.07064 2.14317 D47 -0.82400 0.00094 0.00000 -0.07362 -0.07377 -0.89776 D48 0.96982 0.00222 0.00000 -0.02625 -0.02584 0.94398 D49 -0.95545 0.00227 0.00000 -0.06325 -0.06338 -1.01882 D50 2.28993 0.00122 0.00000 -0.06625 -0.06650 2.22343 D51 0.21843 0.00026 0.00000 -0.00688 -0.00694 0.21149 D52 1.13046 0.00058 0.00000 -0.04834 -0.04836 1.08210 D53 -2.05734 0.00103 0.00000 -0.04914 -0.04900 -2.10634 D54 -0.91596 -0.00042 0.00000 0.04201 0.04202 -0.87394 D55 -0.00393 -0.00010 0.00000 0.00056 0.00060 -0.00333 D56 3.09146 0.00035 0.00000 -0.00024 -0.00004 3.09142 D57 2.33583 -0.00148 0.00000 0.03892 0.03875 2.37459 D58 -3.03532 -0.00116 0.00000 -0.00253 -0.00266 -3.03798 D59 0.06007 -0.00071 0.00000 -0.00333 -0.00330 0.05676 D60 -0.46580 0.00041 0.00000 0.00148 0.00135 -0.46445 D61 -1.51024 -0.00008 0.00000 0.02624 0.02658 -1.48366 D62 1.67393 -0.00051 0.00000 0.02701 0.02723 1.70116 Item Value Threshold Converged? Maximum Force 0.005890 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.158162 0.001800 NO RMS Displacement 0.032317 0.001200 NO Predicted change in Energy=-8.198675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442686 -0.967261 0.676815 2 1 0 -0.563686 -1.197676 0.062153 3 1 0 -2.111061 -1.824669 0.839375 4 6 0 -1.749597 0.245455 1.120218 5 1 0 -2.724376 0.440405 1.587907 6 1 0 -1.121945 1.136879 0.994727 7 6 0 -2.880321 -1.463314 -1.546734 8 1 0 -2.035357 -1.392023 -2.241950 9 1 0 -3.217539 -2.480772 -1.313846 10 6 0 -3.414424 -0.382517 -0.974779 11 1 0 -4.167521 -0.462719 -0.172696 12 6 0 -3.033916 0.977240 -1.337671 13 1 0 -3.865075 1.620111 -1.675619 14 6 0 -1.771475 1.395654 -1.379424 15 1 0 -0.931470 0.728560 -1.135479 16 1 0 -1.483305 2.405387 -1.696486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097061 0.000000 3 H 1.099227 1.841620 0.000000 4 C 1.327207 2.146745 2.120128 0.000000 5 H 2.110531 3.111241 2.463132 1.098605 0.000000 6 H 2.152056 2.575169 3.126220 1.097421 1.845189 7 C 2.693889 2.832999 2.532954 3.363193 3.670755 8 H 3.008466 2.740889 3.112471 3.750622 4.301203 9 H 3.066521 3.253098 2.508211 3.938507 4.146885 10 C 2.637696 3.141086 2.658893 2.748638 2.778620 11 H 2.898441 3.685505 2.666125 2.831871 2.449086 12 C 3.220442 3.576563 3.666318 2.868136 2.990488 13 H 4.253987 4.675355 4.611754 3.765851 3.652876 14 C 3.149537 3.203476 3.925413 2.751662 3.259689 15 H 2.534080 2.297820 3.436636 2.447630 3.273283 16 H 4.124193 4.113463 4.971725 3.559501 4.023513 6 7 8 9 10 6 H 0.000000 7 C 4.038802 0.000000 8 H 4.207819 1.096527 0.000000 9 H 4.775817 1.096893 1.855884 0.000000 10 C 3.382747 1.334362 2.127593 2.134574 0.000000 11 H 3.632785 2.132148 3.113125 2.505440 1.103143 12 C 3.020133 2.454303 2.725481 3.462966 1.457880 13 H 3.858630 3.239423 3.569531 4.167424 2.169051 14 C 2.474964 3.071031 2.929970 4.137883 2.454569 15 H 2.177334 2.961666 2.634334 3.944330 2.724955 16 H 2.997053 4.115936 3.875902 5.198898 3.467347 11 12 13 14 15 11 H 0.000000 12 C 2.171569 0.000000 13 H 2.586201 1.103774 0.000000 14 C 3.263553 1.330628 2.126328 0.000000 15 H 3.580241 2.126735 3.113302 1.100060 0.000000 16 H 4.213430 2.138399 2.507972 1.096874 1.852296 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 -1.749736 -0.137457 0.306440 2 1 0 -1.700127 -0.156494 1.402213 3 1 0 -1.971780 -1.113635 -0.147513 4 6 0 -1.479131 0.928008 -0.437225 5 1 0 -1.385390 0.839991 -1.528278 6 1 0 -1.256605 1.927904 -0.043495 7 6 0 0.431373 -1.716884 0.378606 8 1 0 0.686588 -1.503939 1.423543 9 1 0 -0.048347 -2.686318 0.196286 10 6 0 0.633652 -0.823373 -0.591570 11 1 0 0.250719 -0.980395 -1.614131 12 6 0 1.345067 0.431284 -0.379111 13 1 0 2.224166 0.585196 -1.028583 14 6 0 1.045623 1.284125 0.597396 15 1 0 0.229321 1.087840 1.308209 16 1 0 1.610374 2.205629 0.784530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0019136 3.3350354 2.2745996 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7234450848 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000599 -0.007773 -0.003505 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.930156300538E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0044 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 0.001459190 -0.002130494 0.002526700 2 1 0.003386872 0.000427880 0.004139822 3 1 0.001013761 -0.001349801 0.001588277 4 6 -0.000335423 -0.000030356 0.005414802 5 1 0.001369863 0.001023100 0.005148511 6 1 0.001862720 -0.001358300 0.001808196 7 6 -0.000512960 -0.001341518 0.000710456 8 1 -0.001846295 -0.000699836 -0.004080137 9 1 0.000214250 -0.000083876 0.000311287 10 6 -0.003237767 0.002029710 -0.003788206 11 1 -0.003437797 -0.000009203 -0.003185517 12 6 -0.003573719 -0.003167891 -0.008331263 13 1 -0.000897203 0.001164005 0.004817280 14 6 0.004517953 0.002665271 -0.006709600 15 1 0.001189256 0.001921173 -0.001641545 16 1 -0.001172700 0.000940135 0.001270936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331263 RMS 0.002852775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005640549 RMS 0.001410466 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00216 0.00348 0.00857 0.01023 Eigenvalues --- 0.01400 0.01503 0.01598 0.01726 0.01803 Eigenvalues --- 0.01920 0.02187 0.02348 0.02469 0.02635 Eigenvalues --- 0.03167 0.03869 0.04148 0.04346 0.04705 Eigenvalues --- 0.05979 0.06569 0.07531 0.07848 0.08694 Eigenvalues --- 0.09680 0.10428 0.11236 0.26323 0.28803 Eigenvalues --- 0.29326 0.30727 0.32140 0.33865 0.35277 Eigenvalues --- 0.35443 0.36586 0.37070 0.40996 0.60841 Eigenvalues --- 0.70223 0.77156 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 0.55060 0.21222 -0.20848 -0.20272 -0.20125 D50 R10 D43 D44 A10 1 -0.19549 -0.16784 -0.16086 -0.15509 0.14506 RFO step: Lambda0=6.652213636D-04 Lambda=-7.75170983D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.04286943 RMS(Int)= 0.00128954 Iteration 2 RMS(Cart)= 0.00127834 RMS(Int)= 0.00054118 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00054118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07315 0.00034 0.00000 -0.00081 -0.00068 2.07246 R2 2.07724 0.00076 0.00000 -0.00038 -0.00031 2.07693 R3 2.50806 0.00161 0.00000 0.00056 0.00049 2.50855 R4 5.17953 0.00542 0.00000 0.04381 0.04371 5.22324 R5 5.02458 0.00541 0.00000 -0.00235 -0.00207 5.02251 R6 2.07606 0.00078 0.00000 -0.00049 0.00002 2.07608 R7 2.07383 0.00005 0.00000 -0.00084 -0.00060 2.07323 R8 5.19989 0.00470 0.00000 -0.05558 -0.05566 5.14422 R9 5.65120 0.00508 0.00000 -0.19885 -0.19962 5.45158 R10 4.11457 0.00292 0.00000 0.10535 0.10616 4.22073 R11 2.07214 0.00085 0.00000 0.00070 0.00059 2.07272 R12 2.07283 0.00008 0.00000 0.00035 0.00035 2.07317 R13 2.52158 0.00102 0.00000 0.00036 0.00028 2.52186 R14 2.08464 0.00003 0.00000 0.00037 0.00037 2.08501 R15 2.75499 0.00132 0.00000 -0.00308 -0.00300 2.75199 R16 2.08583 -0.00012 0.00000 -0.00049 -0.00049 2.08534 R17 2.51452 0.00564 0.00000 0.00498 0.00459 2.51911 R18 2.07881 0.00024 0.00000 0.00164 0.00149 2.08030 R19 2.07279 0.00019 0.00000 -0.00026 -0.00026 2.07253 A1 1.98910 -0.00035 0.00000 0.00462 0.00506 1.99416 A2 2.17047 0.00028 0.00000 -0.00559 -0.00516 2.16531 A3 2.12082 0.00001 0.00000 0.00168 0.00077 2.12159 A4 1.62651 -0.00013 0.00000 -0.04927 -0.04941 1.57709 A5 1.34291 0.00181 0.00000 0.04202 0.04147 1.38439 A6 2.10546 -0.00021 0.00000 0.00585 0.00536 2.11082 A7 2.17944 0.00010 0.00000 -0.00555 -0.00689 2.17255 A8 1.65118 0.00040 0.00000 0.02832 0.02889 1.68006 A9 1.99545 0.00010 0.00000 0.00031 0.00210 1.99755 A10 1.88125 -0.00049 0.00000 -0.06899 -0.06875 1.81250 A11 1.11646 -0.00003 0.00000 0.03886 0.03905 1.15551 A12 1.27367 0.00088 0.00000 0.06312 0.06335 1.33702 A13 1.58038 0.00098 0.00000 -0.03343 -0.03333 1.54704 A14 2.01731 -0.00004 0.00000 -0.00192 -0.00190 2.01540 A15 2.12650 0.00010 0.00000 0.00434 0.00429 2.13079 A16 2.13798 -0.00008 0.00000 -0.00199 -0.00200 2.13597 A17 1.45593 0.00123 0.00000 0.03206 0.03157 1.48750 A18 1.22061 -0.00017 0.00000 -0.00913 -0.00900 1.21161 A19 1.36854 0.00149 0.00000 0.03574 0.03606 1.40460 A20 2.15050 -0.00157 0.00000 -0.03180 -0.03211 2.11840 A21 2.12472 -0.00047 0.00000 -0.00514 -0.00525 2.11947 A22 2.14634 0.00086 0.00000 0.00855 0.00824 2.15458 A23 2.01194 -0.00038 0.00000 -0.00337 -0.00297 2.00898 A24 1.17675 0.00145 0.00000 0.04864 0.04893 1.22568 A25 2.07376 -0.00065 0.00000 -0.07114 -0.07139 2.00237 A26 1.55974 -0.00120 0.00000 0.00498 0.00451 1.56425 A27 2.00744 -0.00094 0.00000 0.00062 0.00221 2.00965 A28 2.15163 0.00095 0.00000 -0.00052 -0.00186 2.14977 A29 2.11961 0.00009 0.00000 0.00151 0.00114 2.12075 A30 1.41780 0.00026 0.00000 -0.00277 -0.00285 1.41495 A31 1.09168 0.00007 0.00000 0.04012 0.04030 1.13198 A32 2.27220 -0.00087 0.00000 -0.04973 -0.05023 2.22197 A33 2.12566 0.00009 0.00000 -0.00087 -0.00165 2.12401 A34 2.15052 0.00030 0.00000 -0.00099 -0.00192 2.14861 A35 2.00615 -0.00037 0.00000 0.00229 0.00395 2.01009 A36 1.60724 0.00084 0.00000 -0.03590 -0.03568 1.57156 D1 1.25877 -0.00124 0.00000 0.01549 0.01586 1.27463 D2 -1.80347 -0.00045 0.00000 0.00512 0.00572 -1.79775 D3 -1.81609 0.00060 0.00000 -0.04726 -0.04716 -1.86325 D4 1.24866 -0.00016 0.00000 -0.03759 -0.03761 1.21105 D5 2.96397 0.00003 0.00000 0.01189 0.01212 2.97609 D6 -0.09214 0.00018 0.00000 0.00268 0.00296 -0.08918 D7 0.97741 0.00042 0.00000 0.07423 0.07404 1.05145 D8 -0.09255 0.00089 0.00000 0.00068 0.00112 -0.09143 D9 3.13453 0.00104 0.00000 -0.00854 -0.00805 3.12648 D10 -2.07911 0.00128 0.00000 0.06302 0.06304 -2.01608 D11 -0.28231 0.00000 0.00000 -0.03931 -0.03928 -0.32159 D12 1.84471 0.00043 0.00000 -0.03640 -0.03603 1.80868 D13 -2.16461 -0.00101 0.00000 -0.06068 -0.06028 -2.22489 D14 -0.19675 -0.00062 0.00000 -0.04407 -0.04407 -0.24082 D15 -1.58333 0.00066 0.00000 0.01042 0.01057 -1.57276 D16 1.48131 0.00052 0.00000 0.01840 0.01842 1.49973 D17 0.27960 0.00071 0.00000 0.00008 0.00091 0.28051 D18 0.87809 0.00083 0.00000 0.07721 0.07663 0.95472 D19 -2.18279 0.00099 0.00000 0.06824 0.06782 -2.11497 D20 -0.45912 0.00036 0.00000 0.00179 0.00194 -0.45719 D21 1.52489 -0.00122 0.00000 0.01002 0.00901 1.53390 D22 -0.79475 -0.00107 0.00000 0.03663 0.03534 -0.75942 D23 -2.54987 -0.00093 0.00000 -0.01552 -0.01552 -2.56540 D24 -0.64357 -0.00102 0.00000 0.01284 0.01255 -0.63101 D25 -2.96321 -0.00086 0.00000 0.03946 0.03889 -2.92433 D26 1.56486 -0.00073 0.00000 -0.01269 -0.01198 1.55288 D27 -2.54521 -0.00132 0.00000 -0.02219 -0.02188 -2.56709 D28 1.41833 -0.00117 0.00000 0.00442 0.00445 1.42278 D29 -0.33679 -0.00103 0.00000 -0.04773 -0.04641 -0.38320 D30 1.63839 0.00039 0.00000 -0.02529 -0.02523 1.61316 D31 -2.77560 0.00011 0.00000 0.01613 0.01431 -2.76129 D32 -0.57453 -0.00085 0.00000 -0.00628 -0.00653 -0.58106 D33 1.65181 -0.00099 0.00000 -0.03176 -0.03170 1.62011 D34 -1.68472 0.00026 0.00000 0.01616 0.01568 -1.66904 D35 1.40128 -0.00009 0.00000 0.02449 0.02385 1.42512 D36 -1.91744 0.00167 0.00000 0.02572 0.02604 -1.89140 D37 -2.99058 -0.00061 0.00000 -0.01979 -0.01977 -3.01035 D38 0.12932 -0.00037 0.00000 -0.01787 -0.01815 0.11118 D39 1.16469 0.00130 0.00000 0.03464 0.03479 1.19949 D40 0.09155 -0.00098 0.00000 -0.01086 -0.01102 0.08053 D41 -3.07173 -0.00074 0.00000 -0.00894 -0.00939 -3.08113 D42 -0.67047 0.00131 0.00000 0.03214 0.03256 -0.63790 D43 -2.63326 0.00132 0.00000 0.09671 0.09641 -2.53686 D44 0.60899 0.00026 0.00000 0.07860 0.07812 0.68710 D45 -2.17722 0.00197 0.00000 0.05848 0.05924 -2.11798 D46 2.14317 0.00197 0.00000 0.12305 0.12308 2.26625 D47 -0.89776 0.00092 0.00000 0.10494 0.10479 -0.79297 D48 0.94398 0.00219 0.00000 0.06025 0.06073 1.00471 D49 -1.01882 0.00220 0.00000 0.12482 0.12457 -0.89425 D50 2.22343 0.00114 0.00000 0.10671 0.10628 2.32971 D51 0.21149 0.00022 0.00000 0.00857 0.00843 0.21991 D52 1.08210 0.00050 0.00000 0.06202 0.06197 1.14407 D53 -2.10634 0.00099 0.00000 0.07366 0.07388 -2.03246 D54 -0.87394 -0.00036 0.00000 -0.05608 -0.05616 -0.93011 D55 -0.00333 -0.00008 0.00000 -0.00264 -0.00262 -0.00594 D56 3.09142 0.00041 0.00000 0.00901 0.00929 3.10071 D57 2.37459 -0.00143 0.00000 -0.07527 -0.07563 2.29895 D58 -3.03798 -0.00114 0.00000 -0.02182 -0.02209 -3.06007 D59 0.05676 -0.00065 0.00000 -0.01018 -0.01018 0.04658 D60 -0.46445 0.00042 0.00000 0.00384 0.00380 -0.46065 D61 -1.48366 0.00003 0.00000 -0.03479 -0.03416 -1.51782 D62 1.70116 -0.00044 0.00000 -0.04545 -0.04504 1.65612 Item Value Threshold Converged? Maximum Force 0.005641 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.198766 0.001800 NO RMS Displacement 0.042849 0.001200 NO Predicted change in Energy=-1.431191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436216 -0.968307 0.693223 2 1 0 -0.529206 -1.232058 0.135983 3 1 0 -2.134733 -1.803976 0.840444 4 6 0 -1.730135 0.262023 1.095800 5 1 0 -2.718498 0.498881 1.512923 6 1 0 -1.064505 1.127154 0.985700 7 6 0 -2.863946 -1.462151 -1.547592 8 1 0 -1.990163 -1.381270 -2.205630 9 1 0 -3.204008 -2.483967 -1.338240 10 6 0 -3.437176 -0.390914 -0.995527 11 1 0 -4.236095 -0.490356 -0.241077 12 6 0 -3.053201 0.977696 -1.312158 13 1 0 -3.888343 1.651174 -1.570437 14 6 0 -1.784736 1.381064 -1.385162 15 1 0 -0.946875 0.691002 -1.201655 16 1 0 -1.495919 2.402745 -1.660083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096699 0.000000 3 H 1.099065 1.844200 0.000000 4 C 1.327467 2.143772 2.120675 0.000000 5 H 2.113953 3.112092 2.469041 1.098615 0.000000 6 H 2.148178 2.564068 3.123782 1.097104 1.846181 7 C 2.702508 2.887626 2.520181 3.353480 3.637795 8 H 2.980058 2.764021 3.078660 3.696954 4.230021 9 H 3.090171 3.300784 2.520396 3.954404 4.154784 10 C 2.681250 3.231738 2.657799 2.777403 2.756911 11 H 2.990096 3.799121 2.703887 2.938223 2.521549 12 C 3.228486 3.653858 3.635241 2.839182 2.884853 13 H 4.242495 4.744333 4.563503 3.700868 3.493340 14 C 3.156056 3.273933 3.901320 2.722206 3.170025 15 H 2.565798 2.379470 3.435999 2.464917 3.247228 16 H 4.111642 4.167994 4.935303 3.497491 3.897097 6 7 8 9 10 6 H 0.000000 7 C 4.044757 0.000000 8 H 4.163367 1.096837 0.000000 9 H 4.797745 1.097077 1.855188 0.000000 10 C 3.443742 1.334510 2.130493 2.133703 0.000000 11 H 3.765674 2.129356 3.114066 2.498690 1.103338 12 C 3.042597 2.458475 2.737346 3.465045 1.456292 13 H 3.844800 3.277606 3.633493 4.197811 2.168916 14 C 2.490821 3.045480 2.888920 4.117644 2.454033 15 H 2.233514 2.903601 2.527989 3.897913 2.722982 16 H 2.968740 4.101411 3.854954 5.186627 3.466214 11 12 13 14 15 11 H 0.000000 12 C 2.168325 0.000000 13 H 2.544461 1.103514 0.000000 14 C 3.289423 1.333056 2.128955 0.000000 15 H 3.624539 2.128617 3.116113 1.100850 0.000000 16 H 4.229915 2.139379 2.509300 1.096736 1.855174 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 -1.767511 -0.199083 0.262660 2 1 0 -1.814244 -0.226082 1.358030 3 1 0 -1.907187 -1.176826 -0.219475 4 6 0 -1.486812 0.889718 -0.442952 5 1 0 -1.301379 0.829907 -1.524152 6 1 0 -1.351416 1.890220 -0.013649 7 6 0 0.481145 -1.691952 0.398448 8 1 0 0.664816 -1.444849 1.451186 9 1 0 0.062105 -2.688919 0.213951 10 6 0 0.700632 -0.815905 -0.584040 11 1 0 0.398849 -1.029540 -1.623580 12 6 0 1.322491 0.484398 -0.375979 13 1 0 2.158770 0.718532 -1.056832 14 6 0 0.984844 1.303391 0.620155 15 1 0 0.201569 1.038139 1.346785 16 1 0 1.479388 2.266009 0.797984 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9986195 3.3294680 2.2777678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6721826810 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.001033 0.010090 -0.017815 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.915440235095E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001282000 -0.001644383 0.002784680 2 1 0.002939128 0.000199751 0.003737578 3 1 0.000971054 -0.001336995 0.001297499 4 6 0.000334195 -0.000275716 0.004806772 5 1 0.001127015 0.000848837 0.004652230 6 1 0.001699004 -0.000837800 0.001473388 7 6 -0.000521995 -0.001260855 0.000439656 8 1 -0.001551359 -0.000441737 -0.003545111 9 1 0.000188840 -0.000077940 0.000289741 10 6 -0.003596629 0.001739186 -0.003256064 11 1 -0.002855654 -0.000032902 -0.002853944 12 6 -0.001552714 -0.002143877 -0.007719061 13 1 -0.000386554 0.000833358 0.004142352 14 6 0.002168736 0.001764278 -0.005755489 15 1 0.000651892 0.001981478 -0.001639167 16 1 -0.000896959 0.000685317 0.001144941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719061 RMS 0.002446183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005022271 RMS 0.001221961 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00229 0.00342 0.00914 0.01046 Eigenvalues --- 0.01406 0.01458 0.01600 0.01720 0.01805 Eigenvalues --- 0.01924 0.02191 0.02336 0.02461 0.02636 Eigenvalues --- 0.03187 0.03863 0.04209 0.04388 0.04813 Eigenvalues --- 0.06046 0.06552 0.07674 0.07971 0.08730 Eigenvalues --- 0.09694 0.10557 0.11271 0.26640 0.28891 Eigenvalues --- 0.29399 0.30878 0.32378 0.33935 0.35291 Eigenvalues --- 0.35457 0.36601 0.37087 0.41147 0.61039 Eigenvalues --- 0.70483 0.77365 Eigenvectors required to have negative eigenvalues: R9 D46 D49 D47 R10 1 0.53673 -0.21336 -0.20681 -0.20375 -0.20055 D50 R8 D43 D44 A10 1 -0.19719 0.19388 -0.15997 -0.15036 0.14381 RFO step: Lambda0=4.429238485D-04 Lambda=-7.06731393D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.089 Iteration 1 RMS(Cart)= 0.03163665 RMS(Int)= 0.00246258 Iteration 2 RMS(Cart)= 0.00213924 RMS(Int)= 0.00028336 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00028335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07246 0.00030 0.00000 0.00049 0.00055 2.07301 R2 2.07693 0.00087 0.00000 -0.00056 -0.00049 2.07644 R3 2.50855 0.00129 0.00000 -0.00074 -0.00061 2.50794 R4 5.22324 0.00482 0.00000 0.01940 0.01935 5.24259 R5 5.02251 0.00502 0.00000 0.04939 0.04945 5.07196 R6 2.07608 0.00078 0.00000 -0.00182 -0.00137 2.07471 R7 2.07323 0.00028 0.00000 -0.00026 -0.00010 2.07312 R8 5.14422 0.00420 0.00000 0.09304 0.09301 5.23723 R9 5.45158 0.00470 0.00000 0.23166 0.23111 5.68269 R10 4.22073 0.00262 0.00000 -0.06420 -0.06372 4.15701 R11 2.07272 0.00077 0.00000 -0.00014 -0.00020 2.07252 R12 2.07317 0.00007 0.00000 0.00001 0.00001 2.07319 R13 2.52186 0.00093 0.00000 0.00010 0.00008 2.52194 R14 2.08501 0.00012 0.00000 0.00015 0.00015 2.08516 R15 2.75199 0.00146 0.00000 0.00083 0.00079 2.75279 R16 2.08534 -0.00017 0.00000 0.00042 0.00042 2.08576 R17 2.51911 0.00328 0.00000 -0.00029 -0.00052 2.51859 R18 2.08030 -0.00025 0.00000 -0.00011 -0.00004 2.08026 R19 2.07253 0.00012 0.00000 0.00028 0.00028 2.07281 A1 1.99416 -0.00026 0.00000 -0.00288 -0.00268 1.99148 A2 2.16531 0.00029 0.00000 -0.00102 -0.00080 2.16451 A3 2.12159 -0.00008 0.00000 0.00386 0.00344 2.12503 A4 1.57709 -0.00004 0.00000 0.03506 0.03495 1.61204 A5 1.38439 0.00156 0.00000 -0.02925 -0.02939 1.35500 A6 2.11082 -0.00026 0.00000 0.00267 0.00253 2.11335 A7 2.17255 0.00021 0.00000 -0.00087 -0.00162 2.17092 A8 1.68006 0.00040 0.00000 -0.02326 -0.02306 1.65700 A9 1.99755 0.00004 0.00000 -0.00182 -0.00092 1.99663 A10 1.81250 -0.00052 0.00000 0.05539 0.05550 1.86800 A11 1.15551 0.00001 0.00000 -0.02968 -0.02974 1.12577 A12 1.33702 0.00061 0.00000 -0.05414 -0.05398 1.28304 A13 1.54704 0.00077 0.00000 0.03516 0.03539 1.58244 A14 2.01540 -0.00001 0.00000 -0.00015 -0.00013 2.01527 A15 2.13079 0.00003 0.00000 0.00050 0.00046 2.13125 A16 2.13597 -0.00004 0.00000 -0.00033 -0.00031 2.13566 A17 1.48750 0.00116 0.00000 -0.02902 -0.02940 1.45810 A18 1.21161 -0.00006 0.00000 0.00289 0.00297 1.21459 A19 1.40460 0.00136 0.00000 -0.01901 -0.01892 1.38568 A20 2.11840 -0.00153 0.00000 0.02273 0.02250 2.14090 A21 2.11947 -0.00033 0.00000 0.00071 0.00068 2.12014 A22 2.15458 0.00052 0.00000 0.00048 0.00026 2.15484 A23 2.00898 -0.00019 0.00000 -0.00111 -0.00087 2.00811 A24 1.22568 0.00123 0.00000 -0.03191 -0.03160 1.19408 A25 2.00237 -0.00056 0.00000 0.04578 0.04576 2.04813 A26 1.56425 -0.00093 0.00000 -0.01203 -0.01229 1.55196 A27 2.00965 -0.00086 0.00000 -0.00349 -0.00283 2.00682 A28 2.14977 0.00114 0.00000 0.00358 0.00280 2.15257 A29 2.12075 -0.00022 0.00000 0.00002 0.00016 2.12091 A30 1.41495 0.00040 0.00000 0.00876 0.00875 1.42371 A31 1.13198 0.00004 0.00000 -0.03687 -0.03678 1.09519 A32 2.22197 -0.00080 0.00000 0.03107 0.03079 2.25276 A33 2.12401 0.00018 0.00000 0.00278 0.00236 2.12637 A34 2.14861 0.00020 0.00000 -0.00075 -0.00123 2.14738 A35 2.01009 -0.00038 0.00000 -0.00205 -0.00115 2.00895 A36 1.57156 0.00086 0.00000 0.04356 0.04379 1.61535 D1 1.27463 -0.00107 0.00000 -0.01406 -0.01395 1.26068 D2 -1.79775 -0.00028 0.00000 -0.01356 -0.01342 -1.81117 D3 -1.86325 0.00061 0.00000 0.03665 0.03692 -1.82633 D4 1.21105 -0.00013 0.00000 0.03595 0.03623 1.24728 D5 2.97609 0.00002 0.00000 0.00893 0.00914 2.98524 D6 -0.08918 0.00022 0.00000 0.00930 0.00940 -0.07978 D7 1.05145 0.00047 0.00000 -0.04340 -0.04344 1.00801 D8 -0.09143 0.00087 0.00000 0.00974 0.00996 -0.08147 D9 3.12648 0.00107 0.00000 0.01012 0.01021 3.13669 D10 -2.01608 0.00132 0.00000 -0.04259 -0.04263 -2.05870 D11 -0.32159 -0.00013 0.00000 0.03826 0.03832 -0.28327 D12 1.80868 0.00033 0.00000 0.03125 0.03151 1.84019 D13 -2.22489 -0.00088 0.00000 0.04234 0.04260 -2.18229 D14 -0.24082 -0.00042 0.00000 0.03168 0.03187 -0.20896 D15 -1.57276 0.00043 0.00000 -0.00916 -0.00939 -1.58215 D16 1.49973 0.00026 0.00000 -0.00949 -0.00967 1.49006 D17 0.28051 0.00045 0.00000 0.00160 0.00215 0.28266 D18 0.95472 0.00086 0.00000 -0.05046 -0.05052 0.90420 D19 -2.11497 0.00106 0.00000 -0.05028 -0.05043 -2.16540 D20 -0.45719 0.00044 0.00000 0.00285 0.00298 -0.45420 D21 1.53390 -0.00118 0.00000 -0.01400 -0.01452 1.51937 D22 -0.75942 -0.00108 0.00000 -0.03381 -0.03440 -0.79382 D23 -2.56540 -0.00086 0.00000 0.00291 0.00294 -2.56246 D24 -0.63101 -0.00089 0.00000 -0.02477 -0.02507 -0.65608 D25 -2.92433 -0.00079 0.00000 -0.04458 -0.04495 -2.96927 D26 1.55288 -0.00057 0.00000 -0.00787 -0.00761 1.54527 D27 -2.56709 -0.00113 0.00000 0.00097 0.00119 -2.56590 D28 1.42278 -0.00103 0.00000 -0.01883 -0.01869 1.40409 D29 -0.38320 -0.00081 0.00000 0.01788 0.01865 -0.36455 D30 1.61316 0.00053 0.00000 0.01112 0.01133 1.62449 D31 -2.76129 0.00014 0.00000 -0.01437 -0.01486 -2.77615 D32 -0.58106 -0.00080 0.00000 -0.00669 -0.00688 -0.58794 D33 1.62011 -0.00085 0.00000 0.01428 0.01424 1.63435 D34 -1.66904 0.00017 0.00000 -0.00943 -0.00952 -1.67856 D35 1.42512 -0.00019 0.00000 -0.00904 -0.00920 1.41593 D36 -1.89140 0.00156 0.00000 -0.02774 -0.02756 -1.91896 D37 -3.01035 -0.00050 0.00000 -0.00362 -0.00359 -3.01394 D38 0.11118 -0.00037 0.00000 0.00116 0.00112 0.11229 D39 1.19949 0.00118 0.00000 -0.02730 -0.02721 1.17227 D40 0.08053 -0.00088 0.00000 -0.00319 -0.00324 0.07729 D41 -3.08113 -0.00075 0.00000 0.00159 0.00147 -3.07966 D42 -0.63790 0.00103 0.00000 -0.01470 -0.01428 -0.65219 D43 -2.53686 0.00101 0.00000 -0.05511 -0.05518 -2.59203 D44 0.68710 0.00013 0.00000 -0.05675 -0.05692 0.63018 D45 -2.11798 0.00175 0.00000 -0.03259 -0.03214 -2.15012 D46 2.26625 0.00173 0.00000 -0.07300 -0.07304 2.19322 D47 -0.79297 0.00085 0.00000 -0.07464 -0.07478 -0.86775 D48 1.00471 0.00186 0.00000 -0.02807 -0.02770 0.97701 D49 -0.89425 0.00185 0.00000 -0.06848 -0.06859 -0.96284 D50 2.32971 0.00097 0.00000 -0.07011 -0.07033 2.25938 D51 0.21991 0.00019 0.00000 -0.00515 -0.00528 0.21463 D52 1.14407 0.00048 0.00000 -0.04893 -0.04897 1.09510 D53 -2.03246 0.00083 0.00000 -0.04960 -0.04951 -2.08197 D54 -0.93011 -0.00031 0.00000 0.04388 0.04382 -0.88629 D55 -0.00594 -0.00002 0.00000 0.00010 0.00013 -0.00582 D56 3.10071 0.00033 0.00000 -0.00057 -0.00041 3.10030 D57 2.29895 -0.00122 0.00000 0.04229 0.04209 2.34104 D58 -3.06007 -0.00093 0.00000 -0.00149 -0.00160 -3.06167 D59 0.04658 -0.00058 0.00000 -0.00217 -0.00214 0.04444 D60 -0.46065 0.00032 0.00000 0.00039 0.00023 -0.46043 D61 -1.51782 -0.00014 0.00000 0.02585 0.02617 -1.49165 D62 1.65612 -0.00048 0.00000 0.02646 0.02667 1.68279 Item Value Threshold Converged? Maximum Force 0.005022 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.158039 0.001800 NO RMS Displacement 0.032689 0.001200 NO Predicted change in Energy=-5.431896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437325 -0.971758 0.693521 2 1 0 -0.547819 -1.208550 0.096785 3 1 0 -2.112812 -1.824207 0.849807 4 6 0 -1.736441 0.245518 1.129508 5 1 0 -2.707105 0.457760 1.596554 6 1 0 -1.093235 1.124940 1.001371 7 6 0 -2.877486 -1.465575 -1.552937 8 1 0 -2.027044 -1.400328 -2.242366 9 1 0 -3.217015 -2.481889 -1.317527 10 6 0 -3.423943 -0.382858 -0.996033 11 1 0 -4.198868 -0.465619 -0.214898 12 6 0 -3.043605 0.979112 -1.345881 13 1 0 -3.878843 1.632069 -1.652896 14 6 0 -1.779092 1.397811 -1.390649 15 1 0 -0.937167 0.728282 -1.156731 16 1 0 -1.495953 2.414032 -1.691117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096990 0.000000 3 H 1.098807 1.842628 0.000000 4 C 1.327146 2.143282 2.122181 0.000000 5 H 2.114551 3.112621 2.473497 1.097892 0.000000 6 H 2.146931 2.561432 3.124096 1.097048 1.844979 7 C 2.713760 2.866181 2.546866 3.380139 3.694257 8 H 3.025041 2.774258 3.122269 3.763349 4.318828 9 H 3.080926 3.278151 2.519751 3.952067 4.170540 10 C 2.673583 3.185609 2.683967 2.785758 2.818156 11 H 2.950851 3.738884 2.707581 2.894252 2.521774 12 C 3.247336 3.618853 3.680492 2.893854 3.007152 13 H 4.271604 4.714470 4.618251 3.775472 3.648410 14 C 3.174181 3.243703 3.938580 2.771424 3.266234 15 H 2.561978 2.339704 3.453048 2.469573 3.284272 16 H 4.141680 4.149537 4.979908 3.565980 4.012813 6 7 8 9 10 6 H 0.000000 7 C 4.052013 0.000000 8 H 4.215543 1.096732 0.000000 9 H 4.785075 1.097084 1.855029 0.000000 10 C 3.419836 1.334554 2.130709 2.133567 0.000000 11 H 3.695152 2.129861 3.114663 2.499034 1.103417 12 C 3.055291 2.459056 2.738397 3.465458 1.456712 13 H 3.880970 3.257009 3.601676 4.180328 2.167564 14 C 2.503321 3.071121 2.935385 4.138241 2.456021 15 H 2.199796 2.955474 2.626293 3.940655 2.728463 16 H 3.012214 4.120568 3.890408 5.203044 3.467403 11 12 13 14 15 11 H 0.000000 12 C 2.168179 0.000000 13 H 2.563308 1.103737 0.000000 14 C 3.272626 1.332782 2.128992 0.000000 15 H 3.598770 2.129737 3.117126 1.100829 0.000000 16 H 4.216321 2.138554 2.508205 1.096884 1.854606 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 -1.766000 -0.187227 0.293380 2 1 0 -1.742813 -0.204246 1.389992 3 1 0 -1.946467 -1.168516 -0.166923 4 6 0 -1.519109 0.892464 -0.437804 5 1 0 -1.411810 0.826136 -1.528425 6 1 0 -1.337571 1.892358 -0.024562 7 6 0 0.481657 -1.705273 0.383194 8 1 0 0.715844 -1.488654 1.432505 9 1 0 0.031384 -2.687531 0.193416 10 6 0 0.680152 -0.810878 -0.587214 11 1 0 0.332396 -0.992925 -1.618454 12 6 0 1.342954 0.469096 -0.376573 13 1 0 2.200591 0.665191 -1.043086 14 6 0 1.015066 1.311167 0.603077 15 1 0 0.207958 1.085465 1.316841 16 1 0 1.542163 2.256631 0.780341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9919405 3.2784815 2.2451441 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3817857185 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000621 -0.007522 0.003285 Ang= 0.94 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) = 0.909959775416E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200007 -0.001683435 0.002326128 2 1 0.002980665 0.000231064 0.003516740 3 1 0.000734512 -0.001230128 0.001380221 4 6 0.000169234 -0.000307225 0.004607006 5 1 0.000845133 0.000739695 0.004519372 6 1 0.001752271 -0.000713309 0.001555488 7 6 -0.000504998 -0.000688791 0.000725612 8 1 -0.001614244 -0.000419460 -0.003398195 9 1 0.000185535 -0.000059774 0.000262827 10 6 -0.003044137 0.001248080 -0.003368407 11 1 -0.002838289 -0.000042370 -0.002667787 12 6 -0.000797507 -0.002196663 -0.007361029 13 1 -0.000468044 0.000974564 0.004031487 14 6 0.001938679 0.001512814 -0.005561518 15 1 0.000411257 0.001942025 -0.001711017 16 1 -0.000950075 0.000692912 0.001143070 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361029 RMS 0.002330152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004681325 RMS 0.001146297 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00230 0.00338 0.00848 0.01051 Eigenvalues --- 0.01374 0.01463 0.01588 0.01716 0.01799 Eigenvalues --- 0.01918 0.02191 0.02322 0.02448 0.02628 Eigenvalues --- 0.03173 0.03844 0.04162 0.04351 0.04722 Eigenvalues --- 0.05995 0.06501 0.07532 0.07912 0.08701 Eigenvalues --- 0.09683 0.10471 0.11244 0.26402 0.28816 Eigenvalues --- 0.29340 0.30762 0.32186 0.33870 0.35269 Eigenvalues --- 0.35447 0.36587 0.37070 0.41021 0.60896 Eigenvalues --- 0.70291 0.77225 Eigenvectors required to have negative eigenvalues: R9 D46 R8 D47 D49 1 0.54778 -0.20916 0.20590 -0.20416 -0.20273 D50 R10 D43 D44 A10 1 -0.19773 -0.18004 -0.15412 -0.14912 0.14585 RFO step: Lambda0=3.643969276D-04 Lambda=-6.88152217D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.03652202 RMS(Int)= 0.00189273 Iteration 2 RMS(Cart)= 0.00169107 RMS(Int)= 0.00038170 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00038170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07301 0.00040 0.00000 -0.00105 -0.00096 2.07205 R2 2.07644 0.00081 0.00000 0.00019 0.00025 2.07669 R3 2.50794 0.00129 0.00000 0.00011 0.00020 2.50814 R4 5.24259 0.00454 0.00000 0.01079 0.01070 5.25329 R5 5.07196 0.00468 0.00000 -0.02531 -0.02515 5.04682 R6 2.07471 0.00083 0.00000 0.00122 0.00169 2.07641 R7 2.07312 0.00039 0.00000 -0.00009 0.00009 2.07321 R8 5.23723 0.00400 0.00000 -0.07720 -0.07720 5.16003 R9 5.68269 0.00449 0.00000 -0.22017 -0.22082 5.46188 R10 4.15701 0.00263 0.00000 0.08590 0.08649 4.24350 R11 2.07252 0.00064 0.00000 0.00071 0.00063 2.07316 R12 2.07319 0.00005 0.00000 0.00009 0.00009 2.07327 R13 2.52194 0.00031 0.00000 0.00041 0.00034 2.52228 R14 2.08516 0.00011 0.00000 0.00007 0.00007 2.08523 R15 2.75279 0.00123 0.00000 -0.00108 -0.00110 2.75169 R16 2.08576 -0.00019 0.00000 -0.00033 -0.00033 2.08543 R17 2.51859 0.00269 0.00000 0.00126 0.00098 2.51958 R18 2.08026 -0.00033 0.00000 0.00003 0.00002 2.08029 R19 2.07281 0.00008 0.00000 -0.00018 -0.00018 2.07263 A1 1.99148 -0.00019 0.00000 0.00284 0.00319 1.99467 A2 2.16451 0.00022 0.00000 -0.00162 -0.00126 2.16326 A3 2.12503 -0.00007 0.00000 -0.00102 -0.00175 2.12328 A4 1.61204 -0.00014 0.00000 -0.04394 -0.04405 1.56799 A5 1.35500 0.00144 0.00000 0.03720 0.03691 1.39190 A6 2.11335 -0.00021 0.00000 -0.00100 -0.00125 2.11210 A7 2.17092 0.00017 0.00000 0.00082 -0.00018 2.17074 A8 1.65700 0.00032 0.00000 0.02699 0.02734 1.68433 A9 1.99663 0.00003 0.00000 0.00043 0.00167 1.99830 A10 1.86800 -0.00052 0.00000 -0.06252 -0.06237 1.80563 A11 1.12577 0.00005 0.00000 0.03438 0.03437 1.16013 A12 1.28304 0.00050 0.00000 0.05926 0.05948 1.34253 A13 1.58244 0.00066 0.00000 -0.03609 -0.03583 1.54661 A14 2.01527 0.00000 0.00000 -0.00062 -0.00059 2.01468 A15 2.13125 0.00002 0.00000 0.00129 0.00124 2.13249 A16 2.13566 -0.00003 0.00000 -0.00056 -0.00055 2.13511 A17 1.45810 0.00111 0.00000 0.03489 0.03444 1.49254 A18 1.21459 0.00000 0.00000 -0.00700 -0.00690 1.20769 A19 1.38568 0.00126 0.00000 0.02971 0.02989 1.41557 A20 2.14090 -0.00144 0.00000 -0.02849 -0.02872 2.11218 A21 2.12014 -0.00027 0.00000 -0.00246 -0.00250 2.11764 A22 2.15484 0.00047 0.00000 0.00342 0.00306 2.15790 A23 2.00811 -0.00019 0.00000 -0.00099 -0.00058 2.00753 A24 1.19408 0.00118 0.00000 0.03851 0.03879 1.23286 A25 2.04813 -0.00061 0.00000 -0.05545 -0.05553 1.99260 A26 1.55196 -0.00076 0.00000 0.00987 0.00950 1.56146 A27 2.00682 -0.00082 0.00000 0.00131 0.00228 2.00910 A28 2.15257 0.00114 0.00000 0.00002 -0.00099 2.15158 A29 2.12091 -0.00025 0.00000 -0.00094 -0.00091 2.12000 A30 1.42371 0.00036 0.00000 -0.00593 -0.00593 1.41777 A31 1.09519 0.00003 0.00000 0.03911 0.03924 1.13444 A32 2.25276 -0.00077 0.00000 -0.03917 -0.03956 2.21320 A33 2.12637 0.00015 0.00000 -0.00090 -0.00147 2.12490 A34 2.14738 0.00020 0.00000 0.00049 -0.00015 2.14723 A35 2.00895 -0.00034 0.00000 0.00054 0.00173 2.01068 A36 1.61535 0.00085 0.00000 -0.04209 -0.04185 1.57350 D1 1.26068 -0.00089 0.00000 0.01366 0.01380 1.27449 D2 -1.81117 -0.00018 0.00000 0.01053 0.01073 -1.80043 D3 -1.82633 0.00058 0.00000 -0.04387 -0.04364 -1.86997 D4 1.24728 -0.00010 0.00000 -0.04084 -0.04063 1.20665 D5 2.98524 0.00003 0.00000 0.00069 0.00095 2.98618 D6 -0.07978 0.00026 0.00000 -0.00344 -0.00331 -0.08309 D7 1.00801 0.00051 0.00000 0.05860 0.05854 1.06655 D8 -0.08147 0.00079 0.00000 -0.00282 -0.00253 -0.08401 D9 3.13669 0.00103 0.00000 -0.00695 -0.00679 3.12991 D10 -2.05870 0.00128 0.00000 0.05509 0.05506 -2.00364 D11 -0.28327 -0.00009 0.00000 -0.03885 -0.03887 -0.32214 D12 1.84019 0.00025 0.00000 -0.03223 -0.03187 1.80832 D13 -2.18229 -0.00088 0.00000 -0.05026 -0.04985 -2.23214 D14 -0.20896 -0.00043 0.00000 -0.03507 -0.03490 -0.24385 D15 -1.58215 0.00045 0.00000 0.00881 0.00861 -1.57355 D16 1.49006 0.00024 0.00000 0.01258 0.01240 1.50246 D17 0.28266 0.00037 0.00000 -0.00256 -0.00187 0.28079 D18 0.90420 0.00083 0.00000 0.06326 0.06308 0.96728 D19 -2.16540 0.00106 0.00000 0.05944 0.05919 -2.10621 D20 -0.45420 0.00045 0.00000 -0.00075 -0.00062 -0.45482 D21 1.51937 -0.00110 0.00000 0.01359 0.01281 1.53219 D22 -0.79382 -0.00097 0.00000 0.03616 0.03523 -0.75859 D23 -2.56246 -0.00082 0.00000 -0.00711 -0.00712 -2.56958 D24 -0.65608 -0.00084 0.00000 0.02282 0.02247 -0.63362 D25 -2.96927 -0.00071 0.00000 0.04540 0.04488 -2.92439 D26 1.54527 -0.00056 0.00000 0.00213 0.00254 1.54781 D27 -2.56590 -0.00109 0.00000 -0.00791 -0.00763 -2.57353 D28 1.40409 -0.00096 0.00000 0.01467 0.01479 1.41888 D29 -0.36455 -0.00081 0.00000 -0.02860 -0.02756 -0.39210 D30 1.62449 0.00052 0.00000 -0.01388 -0.01370 1.61080 D31 -2.77615 0.00021 0.00000 0.01745 0.01656 -2.75959 D32 -0.58794 -0.00077 0.00000 0.00340 0.00321 -0.58473 D33 1.63435 -0.00084 0.00000 -0.02055 -0.02048 1.61387 D34 -1.67856 0.00020 0.00000 0.01186 0.01161 -1.66695 D35 1.41593 -0.00006 0.00000 0.01450 0.01414 1.43006 D36 -1.91896 0.00139 0.00000 0.03163 0.03183 -1.88713 D37 -3.01394 -0.00055 0.00000 -0.00511 -0.00509 -3.01903 D38 0.11229 -0.00038 0.00000 -0.00679 -0.00691 0.10539 D39 1.17227 0.00111 0.00000 0.03445 0.03453 1.20681 D40 0.07729 -0.00083 0.00000 -0.00229 -0.00239 0.07491 D41 -3.07966 -0.00066 0.00000 -0.00397 -0.00420 -3.08386 D42 -0.65219 0.00096 0.00000 0.02079 0.02119 -0.63099 D43 -2.59203 0.00104 0.00000 0.07042 0.07026 -2.52177 D44 0.63018 0.00020 0.00000 0.06497 0.06471 0.69489 D45 -2.15012 0.00157 0.00000 0.04567 0.04621 -2.10392 D46 2.19322 0.00165 0.00000 0.09530 0.09528 2.28850 D47 -0.86775 0.00081 0.00000 0.08985 0.08973 -0.77803 D48 0.97701 0.00173 0.00000 0.04408 0.04448 1.02149 D49 -0.96284 0.00181 0.00000 0.09371 0.09355 -0.86928 D50 2.25938 0.00097 0.00000 0.08826 0.08800 2.34738 D51 0.21463 0.00019 0.00000 0.00625 0.00607 0.22070 D52 1.09510 0.00047 0.00000 0.05503 0.05500 1.15010 D53 -2.08197 0.00082 0.00000 0.05946 0.05958 -2.02239 D54 -0.88629 -0.00031 0.00000 -0.04921 -0.04934 -0.93563 D55 -0.00582 -0.00003 0.00000 -0.00042 -0.00041 -0.00623 D56 3.10030 0.00031 0.00000 0.00401 0.00417 3.10447 D57 2.34104 -0.00119 0.00000 -0.05510 -0.05538 2.28567 D58 -3.06167 -0.00090 0.00000 -0.00631 -0.00645 -3.06812 D59 0.04444 -0.00056 0.00000 -0.00188 -0.00187 0.04258 D60 -0.46043 0.00027 0.00000 0.00184 0.00173 -0.45870 D61 -1.49165 -0.00018 0.00000 -0.03034 -0.02996 -1.52161 D62 1.68279 -0.00050 0.00000 -0.03444 -0.03417 1.64861 Item Value Threshold Converged? Maximum Force 0.004681 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.173789 0.001800 NO RMS Displacement 0.037054 0.001200 NO Predicted change in Energy=-3.010482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431309 -0.970556 0.701603 2 1 0 -0.519369 -1.237578 0.154481 3 1 0 -2.133267 -1.803981 0.844157 4 6 0 -1.723120 0.261679 1.099142 5 1 0 -2.711225 0.503501 1.514478 6 1 0 -1.052803 1.123157 0.988930 7 6 0 -2.864394 -1.463205 -1.549810 8 1 0 -1.986016 -1.385242 -2.202443 9 1 0 -3.207078 -2.484310 -1.340994 10 6 0 -3.442837 -0.390686 -1.005181 11 1 0 -4.252309 -0.490594 -0.261953 12 6 0 -3.057114 0.978724 -1.315427 13 1 0 -3.892709 1.656487 -1.560931 14 6 0 -1.788582 1.382415 -1.389969 15 1 0 -0.949654 0.692097 -1.212455 16 1 0 -1.501970 2.406833 -1.657115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096484 0.000000 3 H 1.098938 1.844216 0.000000 4 C 1.327251 2.142236 2.121366 0.000000 5 H 2.114662 3.112102 2.471405 1.098787 0.000000 6 H 2.146965 2.560063 3.123539 1.097094 1.846764 7 C 2.713907 2.907689 2.526212 3.360755 3.644345 8 H 2.985490 2.779919 3.078766 3.698909 4.231877 9 H 3.101130 3.318820 2.528003 3.961926 4.162524 10 C 2.701038 3.257102 2.670661 2.794849 2.771914 11 H 3.019411 3.829653 2.727417 2.969055 2.553208 12 C 3.242121 3.675973 3.641531 2.850235 2.890301 13 H 4.251929 4.764208 4.566719 3.705211 3.490476 14 C 3.168404 3.295541 3.906820 2.730569 3.171682 15 H 2.580702 2.403602 3.443980 2.475276 3.251902 16 H 4.120109 4.186779 4.938203 3.499649 3.891525 6 7 8 9 10 6 H 0.000000 7 C 4.051707 0.000000 8 H 4.165071 1.097067 0.000000 9 H 4.804505 1.097129 1.855004 0.000000 10 C 3.461280 1.334734 2.131879 2.133452 0.000000 11 H 3.795489 2.128580 3.114800 2.496346 1.103455 12 C 3.057480 2.460710 2.742696 3.466375 1.456132 13 H 3.853738 3.284818 3.646797 4.202935 2.168446 14 C 2.503547 3.046386 2.891196 4.118991 2.455302 15 H 2.245562 2.902648 2.523779 3.898981 2.726049 16 H 2.975085 4.104254 3.861543 5.189471 3.466712 11 12 13 14 15 11 H 0.000000 12 C 2.167302 0.000000 13 H 2.535077 1.103564 0.000000 14 C 3.294014 1.333302 2.128777 0.000000 15 H 3.634521 2.129353 3.116578 1.100841 0.000000 16 H 4.231539 2.138858 2.507569 1.096789 1.855558 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 -1.776044 -0.221551 0.256542 2 1 0 -1.837596 -0.248106 1.350975 3 1 0 -1.894437 -1.201398 -0.226725 4 6 0 -1.504283 0.872413 -0.444162 5 1 0 -1.311325 0.819349 -1.524571 6 1 0 -1.387517 1.873094 -0.009858 7 6 0 0.504054 -1.686349 0.400820 8 1 0 0.673338 -1.436477 1.455554 9 1 0 0.101327 -2.689464 0.213030 10 6 0 0.723418 -0.809747 -0.581505 11 1 0 0.441626 -1.034312 -1.624470 12 6 0 1.320876 0.501808 -0.373689 13 1 0 2.147476 0.753993 -1.059975 14 6 0 0.970035 1.316043 0.622115 15 1 0 0.192453 1.038831 1.350380 16 1 0 1.446321 2.288787 0.794935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9938406 3.3018496 2.2629093 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5070062035 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000615 0.009006 -0.010015 Ang= -1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.906869527938E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220401 -0.001612760 0.002483378 2 1 0.002898638 0.000109161 0.003411816 3 1 0.000868888 -0.001277006 0.001256413 4 6 0.000144682 -0.000142214 0.004691785 5 1 0.001149993 0.000824511 0.004264940 6 1 0.001609857 -0.000747555 0.001384893 7 6 -0.000493571 -0.000781683 0.000560483 8 1 -0.001557115 -0.000341242 -0.003231874 9 1 0.000175791 -0.000066627 0.000274338 10 6 -0.003296738 0.001536769 -0.003234866 11 1 -0.002613445 -0.000034538 -0.002675109 12 6 -0.001330751 -0.002221186 -0.007274111 13 1 -0.000315580 0.000734117 0.003857263 14 6 0.001851337 0.001563135 -0.005307051 15 1 0.000496123 0.001855002 -0.001533559 16 1 -0.000808509 0.000602115 0.001071262 ------------------------------------------------------------------- Cartesian Forces: Max 0.007274111 RMS 0.002286331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004722746 RMS 0.001129409 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00175 0.00342 0.00890 0.01010 Eigenvalues --- 0.01380 0.01454 0.01590 0.01722 0.01808 Eigenvalues --- 0.01921 0.02189 0.02339 0.02474 0.02634 Eigenvalues --- 0.03176 0.03864 0.04216 0.04389 0.04825 Eigenvalues --- 0.06055 0.06485 0.07700 0.07993 0.08733 Eigenvalues --- 0.09694 0.10573 0.11276 0.26672 0.28909 Eigenvalues --- 0.29401 0.30890 0.32399 0.33937 0.35286 Eigenvalues --- 0.35458 0.36602 0.37088 0.41168 0.61061 Eigenvalues --- 0.70489 0.77371 Eigenvectors required to have negative eigenvalues: R9 D46 D47 D49 R8 1 0.54639 -0.21130 -0.20510 -0.20453 0.20119 D50 R10 D43 A10 A12 1 -0.19833 -0.18369 -0.14931 0.14817 -0.14326 RFO step: Lambda0=3.132321414D-04 Lambda=-6.82296617D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.060 Iteration 1 RMS(Cart)= 0.03232758 RMS(Int)= 0.00245784 Iteration 2 RMS(Cart)= 0.00213753 RMS(Int)= 0.00029477 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00029475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07205 0.00043 0.00000 0.00104 0.00111 2.07317 R2 2.07669 0.00087 0.00000 -0.00064 -0.00060 2.07609 R3 2.50814 0.00133 0.00000 -0.00067 -0.00053 2.50761 R4 5.25329 0.00446 0.00000 0.01218 0.01211 5.26540 R5 5.04682 0.00472 0.00000 0.04236 0.04245 5.08927 R6 2.07641 0.00062 0.00000 -0.00127 -0.00078 2.07562 R7 2.07321 0.00028 0.00000 0.00001 0.00016 2.07337 R8 5.16003 0.00388 0.00000 0.09133 0.09132 5.25135 R9 5.46188 0.00440 0.00000 0.23159 0.23103 5.69291 R10 4.24350 0.00248 0.00000 -0.06369 -0.06321 4.18029 R11 2.07316 0.00061 0.00000 -0.00025 -0.00032 2.07284 R12 2.07327 0.00006 0.00000 -0.00003 -0.00003 2.07325 R13 2.52228 0.00043 0.00000 -0.00058 -0.00062 2.52166 R14 2.08523 0.00012 0.00000 0.00009 0.00009 2.08532 R15 2.75169 0.00110 0.00000 0.00116 0.00114 2.75283 R16 2.08543 -0.00017 0.00000 0.00038 0.00038 2.08581 R17 2.51958 0.00287 0.00000 -0.00111 -0.00135 2.51823 R18 2.08029 -0.00031 0.00000 -0.00026 -0.00022 2.08007 R19 2.07263 0.00009 0.00000 0.00019 0.00019 2.07283 A1 1.99467 -0.00017 0.00000 -0.00267 -0.00243 1.99224 A2 2.16326 0.00027 0.00000 -0.00036 -0.00010 2.16315 A3 2.12328 -0.00014 0.00000 0.00295 0.00246 2.12574 A4 1.56799 -0.00015 0.00000 0.03876 0.03869 1.60668 A5 1.39190 0.00144 0.00000 -0.03092 -0.03111 1.36079 A6 2.11210 -0.00018 0.00000 0.00175 0.00163 2.11373 A7 2.17074 0.00014 0.00000 -0.00032 -0.00114 2.16961 A8 1.68433 0.00028 0.00000 -0.02517 -0.02492 1.65941 A9 1.99830 0.00003 0.00000 -0.00148 -0.00054 1.99777 A10 1.80563 -0.00049 0.00000 0.05773 0.05784 1.86347 A11 1.16013 0.00004 0.00000 -0.03028 -0.03033 1.12980 A12 1.34253 0.00056 0.00000 -0.05635 -0.05614 1.28638 A13 1.54661 0.00067 0.00000 0.03485 0.03508 1.58168 A14 2.01468 -0.00001 0.00000 0.00020 0.00023 2.01490 A15 2.13249 0.00003 0.00000 -0.00045 -0.00049 2.13200 A16 2.13511 -0.00003 0.00000 0.00024 0.00026 2.13537 A17 1.49254 0.00115 0.00000 -0.03129 -0.03167 1.46086 A18 1.20769 -0.00004 0.00000 0.00570 0.00580 1.21348 A19 1.41557 0.00127 0.00000 -0.02319 -0.02310 1.39247 A20 2.11218 -0.00141 0.00000 0.02386 0.02366 2.13584 A21 2.11764 -0.00026 0.00000 0.00172 0.00170 2.11934 A22 2.15790 0.00038 0.00000 -0.00093 -0.00121 2.15669 A23 2.00753 -0.00012 0.00000 -0.00073 -0.00044 2.00709 A24 1.23286 0.00117 0.00000 -0.03318 -0.03288 1.19999 A25 1.99260 -0.00053 0.00000 0.04586 0.04587 2.03848 A26 1.56146 -0.00088 0.00000 -0.01046 -0.01076 1.55070 A27 2.00910 -0.00081 0.00000 -0.00330 -0.00262 2.00648 A28 2.15158 0.00109 0.00000 0.00349 0.00269 2.15427 A29 2.12000 -0.00022 0.00000 -0.00011 0.00001 2.12001 A30 1.41777 0.00040 0.00000 0.00764 0.00763 1.42540 A31 1.13444 0.00002 0.00000 -0.03614 -0.03606 1.09838 A32 2.21320 -0.00076 0.00000 0.03169 0.03140 2.24461 A33 2.12490 0.00016 0.00000 0.00215 0.00173 2.12663 A34 2.14723 0.00019 0.00000 -0.00013 -0.00058 2.14665 A35 2.01068 -0.00034 0.00000 -0.00206 -0.00118 2.00950 A36 1.57350 0.00083 0.00000 0.04190 0.04212 1.61561 D1 1.27449 -0.00093 0.00000 -0.01307 -0.01296 1.26152 D2 -1.80043 -0.00018 0.00000 -0.01193 -0.01179 -1.81222 D3 -1.86997 0.00058 0.00000 0.04005 0.04027 -1.82970 D4 1.20665 -0.00013 0.00000 0.03880 0.03902 1.24567 D5 2.98618 -0.00002 0.00000 0.00602 0.00624 2.99243 D6 -0.08309 0.00023 0.00000 0.00703 0.00713 -0.07596 D7 1.06655 0.00045 0.00000 -0.04759 -0.04763 1.01892 D8 -0.08401 0.00079 0.00000 0.00746 0.00769 -0.07632 D9 3.12991 0.00104 0.00000 0.00847 0.00857 3.13848 D10 -2.00364 0.00125 0.00000 -0.04615 -0.04618 -2.04983 D11 -0.32214 -0.00013 0.00000 0.03646 0.03649 -0.28565 D12 1.80832 0.00024 0.00000 0.02923 0.02955 1.83787 D13 -2.23214 -0.00082 0.00000 0.04254 0.04286 -2.18928 D14 -0.24385 -0.00035 0.00000 0.03032 0.03051 -0.21335 D15 -1.57355 0.00048 0.00000 -0.00856 -0.00876 -1.58231 D16 1.50246 0.00026 0.00000 -0.00945 -0.00960 1.49286 D17 0.28079 0.00041 0.00000 0.00110 0.00170 0.28249 D18 0.96728 0.00076 0.00000 -0.05351 -0.05359 0.91370 D19 -2.10621 0.00100 0.00000 -0.05267 -0.05284 -2.15904 D20 -0.45482 0.00043 0.00000 0.00265 0.00277 -0.45206 D21 1.53219 -0.00108 0.00000 -0.01385 -0.01440 1.51778 D22 -0.75859 -0.00097 0.00000 -0.03298 -0.03362 -0.79221 D23 -2.56958 -0.00077 0.00000 0.00278 0.00276 -2.56682 D24 -0.63362 -0.00084 0.00000 -0.02380 -0.02408 -0.65769 D25 -2.92439 -0.00073 0.00000 -0.04294 -0.04330 -2.96769 D26 1.54781 -0.00053 0.00000 -0.00718 -0.00691 1.54089 D27 -2.57353 -0.00105 0.00000 0.00209 0.00233 -2.57119 D28 1.41888 -0.00095 0.00000 -0.01705 -0.01689 1.40200 D29 -0.39210 -0.00075 0.00000 0.01872 0.01950 -0.37261 D30 1.61080 0.00051 0.00000 0.01174 0.01192 1.62272 D31 -2.75959 0.00013 0.00000 -0.01338 -0.01392 -2.77351 D32 -0.58473 -0.00076 0.00000 -0.00546 -0.00565 -0.59038 D33 1.61387 -0.00079 0.00000 0.01549 0.01548 1.62935 D34 -1.66695 0.00022 0.00000 -0.00944 -0.00960 -1.67654 D35 1.43006 -0.00007 0.00000 -0.00956 -0.00980 1.42026 D36 -1.88713 0.00140 0.00000 -0.02980 -0.02965 -1.91678 D37 -3.01903 -0.00049 0.00000 -0.00175 -0.00172 -3.02075 D38 0.10539 -0.00036 0.00000 0.00229 0.00223 0.10761 D39 1.20681 0.00110 0.00000 -0.02993 -0.02987 1.17694 D40 0.07491 -0.00080 0.00000 -0.00188 -0.00194 0.07297 D41 -3.08386 -0.00067 0.00000 0.00216 0.00201 -3.08185 D42 -0.63099 0.00090 0.00000 -0.01527 -0.01482 -0.64581 D43 -2.52177 0.00089 0.00000 -0.05507 -0.05513 -2.57690 D44 0.69489 0.00007 0.00000 -0.05614 -0.05631 0.63858 D45 -2.10392 0.00161 0.00000 -0.03682 -0.03633 -2.14025 D46 2.28850 0.00159 0.00000 -0.07661 -0.07664 2.21186 D47 -0.77803 0.00077 0.00000 -0.07768 -0.07782 -0.85585 D48 1.02149 0.00172 0.00000 -0.03299 -0.03260 0.98889 D49 -0.86928 0.00171 0.00000 -0.07279 -0.07290 -0.94219 D50 2.34738 0.00089 0.00000 -0.07386 -0.07409 2.27329 D51 0.22070 0.00017 0.00000 -0.00546 -0.00560 0.21510 D52 1.15010 0.00044 0.00000 -0.04872 -0.04879 1.10131 D53 -2.02239 0.00077 0.00000 -0.04997 -0.04989 -2.07228 D54 -0.93563 -0.00031 0.00000 0.04403 0.04397 -0.89166 D55 -0.00623 -0.00004 0.00000 0.00077 0.00078 -0.00544 D56 3.10447 0.00029 0.00000 -0.00047 -0.00032 3.10415 D57 2.28567 -0.00116 0.00000 0.04301 0.04281 2.32848 D58 -3.06812 -0.00089 0.00000 -0.00025 -0.00037 -3.06849 D59 0.04258 -0.00056 0.00000 -0.00149 -0.00147 0.04110 D60 -0.45870 0.00028 0.00000 0.00033 0.00020 -0.45850 D61 -1.52161 -0.00017 0.00000 0.02598 0.02628 -1.49532 D62 1.64861 -0.00049 0.00000 0.02710 0.02730 1.67591 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.160389 0.001800 NO RMS Displacement 0.033357 0.001200 NO Predicted change in Energy=-3.593019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434340 -0.973001 0.700632 2 1 0 -0.541308 -1.213088 0.110360 3 1 0 -2.113212 -1.822947 0.854554 4 6 0 -1.730999 0.245981 1.132975 5 1 0 -2.701675 0.462085 1.599352 6 1 0 -1.083496 1.122353 1.004485 7 6 0 -2.877287 -1.466270 -1.555561 8 1 0 -2.023658 -1.401750 -2.241377 9 1 0 -3.217908 -2.482498 -1.321208 10 6 0 -3.428089 -0.383505 -1.003408 11 1 0 -4.210999 -0.466907 -0.230222 12 6 0 -3.046300 0.979322 -1.348393 13 1 0 -3.882310 1.636658 -1.643848 14 6 0 -1.782067 1.398013 -1.395357 15 1 0 -0.939366 0.727593 -1.167344 16 1 0 -1.500740 2.416701 -1.689128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097073 0.000000 3 H 1.098621 1.842996 0.000000 4 C 1.326968 2.142426 2.122279 0.000000 5 H 2.115020 3.112955 2.474345 1.098371 0.000000 6 H 2.146143 2.558851 3.123714 1.097178 1.846165 7 C 2.723200 2.880310 2.553366 3.387330 3.701739 8 H 3.030931 2.786328 3.125734 3.766553 4.322591 9 H 3.089908 3.290132 2.527706 3.959609 4.179322 10 C 2.688177 3.203465 2.693123 2.800089 2.831441 11 H 2.971945 3.760241 2.723287 2.918375 2.547239 12 C 3.257067 3.634502 3.684608 2.902584 3.012557 13 H 4.277787 4.728699 4.619587 3.777945 3.645801 14 C 3.183676 3.259527 3.942884 2.778894 3.269545 15 H 2.574170 2.357376 3.459947 2.479940 3.291023 16 H 4.147944 4.163417 4.981973 3.567816 4.009597 6 7 8 9 10 6 H 0.000000 7 C 4.058632 0.000000 8 H 4.217893 1.096900 0.000000 9 H 4.791609 1.097116 1.854983 0.000000 10 C 3.434583 1.334405 2.131154 2.133294 0.000000 11 H 3.719076 2.129328 3.114986 2.497816 1.103504 12 C 3.067424 2.460164 2.740935 3.466178 1.456734 13 H 3.887356 3.262825 3.611585 4.184850 2.167381 14 C 2.514604 3.070715 2.934755 4.138297 2.456994 15 H 2.212114 2.952844 2.619797 3.939557 2.730413 16 H 3.017446 4.121916 3.893455 5.204439 3.467858 11 12 13 14 15 11 H 0.000000 12 C 2.167581 0.000000 13 H 2.555653 1.103765 0.000000 14 C 3.276458 1.332589 2.128314 0.000000 15 H 3.606745 2.129628 3.116789 1.100726 0.000000 16 H 4.217714 2.137970 2.506470 1.096892 1.854855 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 -1.772187 -0.207060 0.289152 2 1 0 -1.758628 -0.224288 1.386005 3 1 0 -1.935475 -1.189912 -0.173781 4 6 0 -1.534829 0.877420 -0.437767 5 1 0 -1.422926 0.816048 -1.528698 6 1 0 -1.368989 1.878135 -0.019596 7 6 0 0.503228 -1.700088 0.384901 8 1 0 0.728438 -1.479546 1.435534 9 1 0 0.066759 -2.688332 0.193770 10 6 0 0.698025 -0.805694 -0.586053 11 1 0 0.363874 -0.997072 -1.620190 12 6 0 1.340391 0.484702 -0.375534 13 1 0 2.189141 0.697806 -1.048220 14 6 0 1.002492 1.321783 0.604728 15 1 0 0.201247 1.084104 1.321047 16 1 0 1.513834 2.276680 0.777570 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9883229 3.2569279 2.2340367 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2542955032 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000573 -0.008196 0.004065 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.903293948987E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285068 -0.001649448 0.002012990 2 1 0.002798062 0.000204183 0.003369298 3 1 0.000649539 -0.001269579 0.001318854 4 6 -0.000063229 -0.000093105 0.004592229 5 1 0.001080725 0.000739011 0.004138733 6 1 0.001582364 -0.000723898 0.001470074 7 6 -0.000327023 -0.000699265 0.000650502 8 1 -0.001578903 -0.000388563 -0.003184690 9 1 0.000179519 -0.000056772 0.000253385 10 6 -0.002937160 0.001527720 -0.003235740 11 1 -0.002631684 -0.000041641 -0.002539337 12 6 -0.001259114 -0.002322379 -0.006899927 13 1 -0.000449649 0.000865316 0.003786776 14 6 0.002151073 0.001465843 -0.005215312 15 1 0.000390529 0.001797715 -0.001580599 16 1 -0.000870116 0.000644861 0.001062765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899927 RMS 0.002223473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004481978 RMS 0.001086854 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00176 0.00346 0.00802 0.01046 Eigenvalues --- 0.01363 0.01442 0.01583 0.01716 0.01802 Eigenvalues --- 0.01916 0.02188 0.02328 0.02453 0.02622 Eigenvalues --- 0.03160 0.03845 0.04166 0.04349 0.04737 Eigenvalues --- 0.06001 0.06437 0.07568 0.07931 0.08705 Eigenvalues --- 0.09684 0.10485 0.11248 0.26428 0.28837 Eigenvalues --- 0.29343 0.30777 0.32210 0.33873 0.35269 Eigenvalues --- 0.35448 0.36588 0.37071 0.41040 0.60903 Eigenvalues --- 0.70310 0.77228 Eigenvectors required to have negative eigenvalues: R9 D46 R8 D47 D49 1 0.55002 -0.20827 0.20597 -0.20425 -0.20283 D50 R10 A10 D43 D18 1 -0.19880 -0.17775 0.14860 -0.14470 -0.14331 RFO step: Lambda0=3.005796849D-04 Lambda=-6.59290343D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.03211726 RMS(Int)= 0.00247093 Iteration 2 RMS(Cart)= 0.00215726 RMS(Int)= 0.00029450 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00029449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07317 0.00035 0.00000 0.00106 0.00113 2.07429 R2 2.07609 0.00085 0.00000 -0.00024 -0.00022 2.07587 R3 2.50761 0.00138 0.00000 -0.00024 -0.00011 2.50750 R4 5.26540 0.00429 0.00000 0.01122 0.01115 5.27654 R5 5.08927 0.00448 0.00000 0.04083 0.04096 5.13022 R6 2.07562 0.00055 0.00000 -0.00086 -0.00036 2.07526 R7 2.07337 0.00029 0.00000 0.00032 0.00046 2.07382 R8 5.25135 0.00375 0.00000 0.09258 0.09257 5.34392 R9 5.69291 0.00422 0.00000 0.23175 0.23114 5.92405 R10 4.18029 0.00250 0.00000 -0.06096 -0.06044 4.11985 R11 2.07284 0.00055 0.00000 -0.00046 -0.00051 2.07233 R12 2.07325 0.00005 0.00000 -0.00001 -0.00001 2.07324 R13 2.52166 0.00039 0.00000 -0.00060 -0.00065 2.52101 R14 2.08532 0.00009 0.00000 0.00010 0.00010 2.08542 R15 2.75283 0.00092 0.00000 0.00070 0.00070 2.75353 R16 2.08581 -0.00016 0.00000 0.00031 0.00031 2.08613 R17 2.51823 0.00288 0.00000 -0.00122 -0.00143 2.51680 R18 2.08007 -0.00031 0.00000 -0.00036 -0.00028 2.07979 R19 2.07283 0.00009 0.00000 0.00017 0.00017 2.07299 A1 1.99224 -0.00017 0.00000 -0.00195 -0.00168 1.99056 A2 2.16315 0.00021 0.00000 -0.00008 0.00018 2.16333 A3 2.12574 -0.00008 0.00000 0.00199 0.00146 2.12720 A4 1.60668 -0.00014 0.00000 0.04027 0.04021 1.64690 A5 1.36079 0.00136 0.00000 -0.03178 -0.03192 1.32887 A6 2.11373 -0.00015 0.00000 0.00193 0.00179 2.11552 A7 2.16961 0.00011 0.00000 -0.00241 -0.00325 2.16635 A8 1.65941 0.00023 0.00000 -0.02519 -0.02493 1.63448 A9 1.99777 0.00002 0.00000 0.00042 0.00140 1.99917 A10 1.86347 -0.00047 0.00000 0.05791 0.05800 1.92147 A11 1.12980 0.00006 0.00000 -0.03022 -0.03029 1.09951 A12 1.28638 0.00054 0.00000 -0.05608 -0.05588 1.23050 A13 1.58168 0.00062 0.00000 0.03565 0.03590 1.61759 A14 2.01490 -0.00001 0.00000 0.00014 0.00016 2.01506 A15 2.13200 0.00003 0.00000 -0.00026 -0.00029 2.13171 A16 2.13537 -0.00003 0.00000 0.00012 0.00013 2.13550 A17 1.46086 0.00105 0.00000 -0.03399 -0.03437 1.42649 A18 1.21348 -0.00004 0.00000 0.00694 0.00703 1.22051 A19 1.39247 0.00118 0.00000 -0.02522 -0.02514 1.36732 A20 2.13584 -0.00129 0.00000 0.02410 0.02395 2.15979 A21 2.11934 -0.00025 0.00000 0.00144 0.00142 2.12076 A22 2.15669 0.00041 0.00000 -0.00135 -0.00165 2.15503 A23 2.00709 -0.00016 0.00000 -0.00006 0.00026 2.00735 A24 1.19999 0.00116 0.00000 -0.03160 -0.03134 1.16864 A25 2.03848 -0.00054 0.00000 0.04461 0.04462 2.08310 A26 1.55070 -0.00082 0.00000 -0.01129 -0.01159 1.53910 A27 2.00648 -0.00077 0.00000 -0.00153 -0.00087 2.00561 A28 2.15427 0.00100 0.00000 0.00124 0.00045 2.15472 A29 2.12001 -0.00018 0.00000 0.00039 0.00054 2.12055 A30 1.42540 0.00035 0.00000 0.00747 0.00751 1.43291 A31 1.09838 0.00002 0.00000 -0.03549 -0.03544 1.06294 A32 2.24461 -0.00074 0.00000 0.03025 0.02994 2.27455 A33 2.12663 0.00013 0.00000 0.00092 0.00050 2.12713 A34 2.14665 0.00019 0.00000 -0.00105 -0.00150 2.14515 A35 2.00950 -0.00031 0.00000 0.00012 0.00098 2.01048 A36 1.61561 0.00079 0.00000 0.04236 0.04259 1.65820 D1 1.26152 -0.00085 0.00000 -0.01229 -0.01224 1.24929 D2 -1.81222 -0.00018 0.00000 -0.01162 -0.01154 -1.82376 D3 -1.82970 0.00053 0.00000 0.04183 0.04205 -1.78765 D4 1.24567 -0.00012 0.00000 0.04109 0.04132 1.28699 D5 2.99243 0.00002 0.00000 0.00630 0.00654 2.99896 D6 -0.07596 0.00027 0.00000 0.00737 0.00745 -0.06851 D7 1.01892 0.00048 0.00000 -0.04757 -0.04759 0.97132 D8 -0.07632 0.00075 0.00000 0.00718 0.00741 -0.06891 D9 3.13848 0.00100 0.00000 0.00825 0.00832 -3.13639 D10 -2.04983 0.00121 0.00000 -0.04670 -0.04672 -2.09655 D11 -0.28565 -0.00010 0.00000 0.03551 0.03550 -0.25015 D12 1.83787 0.00020 0.00000 0.02817 0.02850 1.86637 D13 -2.18928 -0.00082 0.00000 0.04203 0.04239 -2.14689 D14 -0.21335 -0.00039 0.00000 0.02835 0.02853 -0.18482 D15 -1.58231 0.00051 0.00000 -0.00801 -0.00822 -1.59053 D16 1.49286 0.00028 0.00000 -0.00910 -0.00924 1.48362 D17 0.28249 0.00039 0.00000 0.00276 0.00337 0.28586 D18 0.91370 0.00072 0.00000 -0.05378 -0.05382 0.85988 D19 -2.15904 0.00096 0.00000 -0.05284 -0.05299 -2.21204 D20 -0.45206 0.00043 0.00000 0.00306 0.00316 -0.44890 D21 1.51778 -0.00102 0.00000 -0.01602 -0.01660 1.50119 D22 -0.79221 -0.00088 0.00000 -0.03462 -0.03527 -0.82748 D23 -2.56682 -0.00075 0.00000 0.00120 0.00118 -2.56564 D24 -0.65769 -0.00081 0.00000 -0.02567 -0.02600 -0.68370 D25 -2.96769 -0.00067 0.00000 -0.04427 -0.04467 -3.01236 D26 1.54089 -0.00054 0.00000 -0.00844 -0.00823 1.53266 D27 -2.57119 -0.00103 0.00000 0.00124 0.00148 -2.56971 D28 1.40200 -0.00089 0.00000 -0.01736 -0.01719 1.38481 D29 -0.37261 -0.00076 0.00000 0.01846 0.01926 -0.35335 D30 1.62272 0.00045 0.00000 0.01005 0.01028 1.63300 D31 -2.77351 0.00016 0.00000 -0.01536 -0.01585 -2.78936 D32 -0.59038 -0.00072 0.00000 -0.00698 -0.00712 -0.59750 D33 1.62935 -0.00078 0.00000 0.01464 0.01463 1.64397 D34 -1.67654 0.00022 0.00000 -0.00926 -0.00938 -1.68592 D35 1.42026 -0.00003 0.00000 -0.00920 -0.00939 1.41087 D36 -1.91678 0.00127 0.00000 -0.03167 -0.03154 -1.94832 D37 -3.02075 -0.00050 0.00000 -0.00192 -0.00189 -3.02264 D38 0.10761 -0.00035 0.00000 0.00132 0.00128 0.10890 D39 1.17694 0.00102 0.00000 -0.03161 -0.03156 1.14538 D40 0.07297 -0.00076 0.00000 -0.00186 -0.00191 0.07106 D41 -3.08185 -0.00060 0.00000 0.00138 0.00127 -3.08059 D42 -0.64581 0.00092 0.00000 -0.01274 -0.01232 -0.65813 D43 -2.57690 0.00094 0.00000 -0.05238 -0.05243 -2.62932 D44 0.63858 0.00015 0.00000 -0.05398 -0.05410 0.58448 D45 -2.14025 0.00153 0.00000 -0.03609 -0.03565 -2.17590 D46 2.21186 0.00155 0.00000 -0.07573 -0.07576 2.13609 D47 -0.85585 0.00076 0.00000 -0.07733 -0.07744 -0.93329 D48 0.98889 0.00167 0.00000 -0.03303 -0.03266 0.95623 D49 -0.94219 0.00169 0.00000 -0.07267 -0.07277 -1.01496 D50 2.27329 0.00091 0.00000 -0.07427 -0.07445 2.19884 D51 0.21510 0.00016 0.00000 -0.00549 -0.00565 0.20944 D52 1.10131 0.00042 0.00000 -0.04778 -0.04782 1.05349 D53 -2.07228 0.00076 0.00000 -0.04835 -0.04828 -2.12056 D54 -0.89166 -0.00032 0.00000 0.04287 0.04276 -0.84890 D55 -0.00544 -0.00006 0.00000 0.00058 0.00059 -0.00486 D56 3.10415 0.00028 0.00000 0.00001 0.00013 3.10428 D57 2.32848 -0.00114 0.00000 0.04125 0.04103 2.36951 D58 -3.06849 -0.00087 0.00000 -0.00105 -0.00114 -3.06963 D59 0.04110 -0.00054 0.00000 -0.00162 -0.00160 0.03951 D60 -0.45850 0.00027 0.00000 0.00029 0.00017 -0.45833 D61 -1.49532 -0.00016 0.00000 0.02615 0.02637 -1.46896 D62 1.67591 -0.00048 0.00000 0.02671 0.02683 1.70274 Item Value Threshold Converged? Maximum Force 0.004482 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.160014 0.001800 NO RMS Displacement 0.033161 0.001200 NO Predicted change in Energy=-3.180271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439427 -0.975063 0.700296 2 1 0 -0.568264 -1.188629 0.067571 3 1 0 -2.095118 -1.840634 0.866329 4 6 0 -1.738644 0.230498 1.166976 5 1 0 -2.688593 0.420912 1.684028 6 1 0 -1.113776 1.120436 1.019058 7 6 0 -2.888907 -1.468576 -1.561759 8 1 0 -2.062111 -1.417195 -2.280344 9 1 0 -3.225889 -2.479871 -1.302190 10 6 0 -3.411838 -0.376201 -1.002310 11 1 0 -4.166318 -0.443975 -0.199812 12 6 0 -3.035392 0.979511 -1.381118 13 1 0 -3.870134 1.615218 -1.724259 14 6 0 -1.776389 1.413424 -1.401325 15 1 0 -0.932975 0.763044 -1.123964 16 1 0 -1.499982 2.425841 -1.720665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097668 0.000000 3 H 1.098504 1.842391 0.000000 4 C 1.326912 2.142988 2.122981 0.000000 5 H 2.115866 3.114377 2.476981 1.098182 0.000000 6 H 2.144475 2.556304 3.123186 1.097419 1.847042 7 C 2.731563 2.849293 2.581499 3.414081 3.761040 8 H 3.076919 2.792227 3.175207 3.834519 4.414449 9 H 3.076661 3.256766 2.527794 3.956612 4.197705 10 C 2.673557 3.144932 2.714798 2.805969 2.893939 11 H 2.920305 3.684019 2.716097 2.866465 2.545693 12 C 3.271047 3.589743 3.726708 2.955564 3.134872 13 H 4.300739 4.687703 4.669555 3.849667 3.799845 14 C 3.199253 3.223027 3.979037 2.827881 3.366987 15 H 2.570104 2.315556 3.477209 2.486184 3.329274 16 H 4.175028 4.138874 5.024891 3.635238 4.126072 6 7 8 9 10 6 H 0.000000 7 C 4.063826 0.000000 8 H 4.269070 1.096630 0.000000 9 H 4.776130 1.097110 1.854844 0.000000 10 C 3.406895 1.334063 2.130447 2.133057 0.000000 11 H 3.640197 2.129902 3.115037 2.498903 1.103556 12 C 3.077875 2.459109 2.738627 3.465522 1.457107 13 H 3.920217 3.240216 3.574032 4.166887 2.167255 14 C 2.526490 3.093438 2.977703 4.155553 2.456962 15 H 2.180129 2.999577 2.713965 3.975641 2.730832 16 H 3.059300 4.137734 3.924048 5.217268 3.467371 11 12 13 14 15 11 H 0.000000 12 C 2.168131 0.000000 13 H 2.579136 1.103931 0.000000 14 C 3.256582 1.331832 2.128092 0.000000 15 H 3.572878 2.129118 3.116642 1.100577 0.000000 16 H 4.202164 2.136503 2.504944 1.096980 1.855381 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 -1.766733 -0.197482 0.319674 2 1 0 -1.677131 -0.208956 1.413619 3 1 0 -1.972300 -1.181594 -0.123019 4 6 0 -1.568146 0.880002 -0.428850 5 1 0 -1.538843 0.814138 -1.524663 6 1 0 -1.355732 1.878601 -0.026346 7 6 0 0.505908 -1.712143 0.368038 8 1 0 0.786737 -1.522684 1.411032 9 1 0 0.037576 -2.685336 0.175134 10 6 0 0.674568 -0.798657 -0.589470 11 1 0 0.288556 -0.956079 -1.611257 12 6 0 1.358467 0.470480 -0.377964 13 1 0 2.225936 0.646844 -1.037552 14 6 0 1.032507 1.328246 0.587315 15 1 0 0.210419 1.126654 1.290738 16 1 0 1.575365 2.265744 0.759853 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9877676 3.2125840 2.2054653 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0233588602 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000128 -0.008219 0.002893 Ang= 1.00 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) = 0.899988302341E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108928 -0.001627647 0.001729556 2 1 0.002647133 0.000287628 0.003368183 3 1 0.000595554 -0.001241343 0.001354153 4 6 -0.000069981 -0.000211622 0.004345864 5 1 0.001218861 0.000679230 0.003974822 6 1 0.001375785 -0.000667561 0.001673717 7 6 -0.000226426 -0.000774920 0.000725761 8 1 -0.001555532 -0.000462885 -0.003196789 9 1 0.000189341 -0.000053382 0.000237796 10 6 -0.002920365 0.001370404 -0.003232877 11 1 -0.002663832 -0.000016409 -0.002409794 12 6 -0.001300536 -0.002386123 -0.006546672 13 1 -0.000573318 0.000907072 0.003699898 14 6 0.002516911 0.001667100 -0.005122285 15 1 0.000432112 0.001891468 -0.001661142 16 1 -0.000774634 0.000638989 0.001059809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006546672 RMS 0.002178670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004283609 RMS 0.001072700 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00013 0.00176 0.00344 0.00815 0.01056 Eigenvalues --- 0.01362 0.01443 0.01569 0.01713 0.01796 Eigenvalues --- 0.01911 0.02184 0.02311 0.02443 0.02617 Eigenvalues --- 0.03142 0.03820 0.04105 0.04306 0.04642 Eigenvalues --- 0.05944 0.06388 0.07418 0.07867 0.08674 Eigenvalues --- 0.09670 0.10370 0.11218 0.26148 0.28755 Eigenvalues --- 0.29281 0.30642 0.31967 0.33810 0.35252 Eigenvalues --- 0.35439 0.36574 0.37054 0.40922 0.60748 Eigenvalues --- 0.70123 0.77093 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 -0.55386 -0.21272 0.20582 0.20384 0.20137 D50 R10 A10 A12 D18 1 0.19939 0.16316 -0.14727 0.14107 0.14105 RFO step: Lambda0=2.197832452D-04 Lambda=-6.27174801D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.04402585 RMS(Int)= 0.00133136 Iteration 2 RMS(Cart)= 0.00132115 RMS(Int)= 0.00053738 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00053738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 0.00022 0.00000 -0.00028 -0.00017 2.07412 R2 2.07587 0.00078 0.00000 0.00006 0.00004 2.07591 R3 2.50750 0.00135 0.00000 0.00072 0.00053 2.50803 R4 5.27654 0.00419 0.00000 0.06581 0.06567 5.34221 R5 5.13022 0.00428 0.00000 0.02299 0.02345 5.15368 R6 2.07526 0.00037 0.00000 0.00046 0.00092 2.07618 R7 2.07382 0.00026 0.00000 -0.00014 0.00002 2.07384 R8 5.34392 0.00367 0.00000 -0.03904 -0.03910 5.30482 R9 5.92405 0.00402 0.00000 -0.17616 -0.17698 5.74707 R10 4.11985 0.00254 0.00000 0.12222 0.12305 4.24290 R11 2.07233 0.00055 0.00000 0.00096 0.00089 2.07322 R12 2.07324 0.00005 0.00000 0.00017 0.00017 2.07340 R13 2.52101 0.00048 0.00000 -0.00012 -0.00023 2.52079 R14 2.08542 0.00007 0.00000 0.00025 0.00025 2.08567 R15 2.75353 0.00102 0.00000 -0.00331 -0.00316 2.75038 R16 2.08613 -0.00019 0.00000 -0.00003 -0.00003 2.08610 R17 2.51680 0.00326 0.00000 0.00283 0.00251 2.51930 R18 2.07979 -0.00031 0.00000 -0.00007 -0.00023 2.07956 R19 2.07299 0.00009 0.00000 -0.00002 -0.00002 2.07297 A1 1.99056 -0.00025 0.00000 0.00320 0.00382 1.99437 A2 2.16333 0.00018 0.00000 -0.00522 -0.00469 2.15864 A3 2.12720 0.00003 0.00000 0.00248 0.00130 2.12850 A4 1.64690 -0.00010 0.00000 -0.05708 -0.05723 1.58966 A5 1.32887 0.00133 0.00000 0.04895 0.04849 1.37735 A6 2.11552 -0.00021 0.00000 0.00501 0.00439 2.11991 A7 2.16635 0.00024 0.00000 -0.00375 -0.00503 2.16132 A8 1.63448 0.00029 0.00000 0.02677 0.02740 1.66188 A9 1.99917 -0.00005 0.00000 -0.00086 0.00102 2.00019 A10 1.92147 -0.00043 0.00000 -0.06965 -0.06947 1.85200 A11 1.09951 0.00004 0.00000 0.04019 0.04034 1.13985 A12 1.23050 0.00056 0.00000 0.06399 0.06429 1.29479 A13 1.61759 0.00062 0.00000 -0.03580 -0.03567 1.58192 A14 2.01506 -0.00002 0.00000 -0.00096 -0.00098 2.01408 A15 2.13171 0.00004 0.00000 0.00199 0.00202 2.13373 A16 2.13550 -0.00003 0.00000 -0.00071 -0.00075 2.13475 A17 1.42649 0.00097 0.00000 0.04346 0.04298 1.46948 A18 1.22051 -0.00005 0.00000 -0.01310 -0.01315 1.20736 A19 1.36732 0.00115 0.00000 0.04693 0.04734 1.41466 A20 2.15979 -0.00129 0.00000 -0.03806 -0.03816 2.12164 A21 2.12076 -0.00025 0.00000 -0.00360 -0.00371 2.11705 A22 2.15503 0.00050 0.00000 0.00608 0.00553 2.16056 A23 2.00735 -0.00025 0.00000 -0.00246 -0.00180 2.00555 A24 1.16864 0.00115 0.00000 0.04743 0.04763 1.21627 A25 2.08310 -0.00051 0.00000 -0.06683 -0.06712 2.01598 A26 1.53910 -0.00079 0.00000 0.00422 0.00368 1.54278 A27 2.00561 -0.00083 0.00000 -0.00123 0.00029 2.00590 A28 2.15472 0.00102 0.00000 0.00445 0.00309 2.15781 A29 2.12055 -0.00014 0.00000 -0.00210 -0.00239 2.11815 A30 1.43291 0.00025 0.00000 0.00076 0.00083 1.43374 A31 1.06294 0.00005 0.00000 0.03899 0.03915 1.10208 A32 2.27455 -0.00072 0.00000 -0.05049 -0.05112 2.22343 A33 2.12713 0.00009 0.00000 0.00174 0.00089 2.12802 A34 2.14515 0.00030 0.00000 -0.00146 -0.00223 2.14293 A35 2.01048 -0.00038 0.00000 -0.00002 0.00156 2.01204 A36 1.65820 0.00073 0.00000 -0.03521 -0.03503 1.62317 D1 1.24929 -0.00083 0.00000 0.01267 0.01273 1.26202 D2 -1.82376 -0.00023 0.00000 0.00500 0.00530 -1.81847 D3 -1.78765 0.00048 0.00000 -0.05177 -0.05174 -1.83939 D4 1.28699 -0.00009 0.00000 -0.04462 -0.04471 1.24227 D5 2.99896 0.00006 0.00000 0.01504 0.01526 3.01422 D6 -0.06851 0.00027 0.00000 0.00816 0.00835 -0.06016 D7 0.97132 0.00046 0.00000 0.07967 0.07951 1.05084 D8 -0.06891 0.00071 0.00000 0.00680 0.00720 -0.06171 D9 -3.13639 0.00092 0.00000 -0.00009 0.00029 -3.13609 D10 -2.09655 0.00111 0.00000 0.07143 0.07145 -2.02510 D11 -0.25015 -0.00009 0.00000 -0.03825 -0.03846 -0.28861 D12 1.86637 0.00022 0.00000 -0.03145 -0.03099 1.83538 D13 -2.14689 -0.00080 0.00000 -0.05881 -0.05817 -2.20506 D14 -0.18482 -0.00044 0.00000 -0.03384 -0.03390 -0.21872 D15 -1.59053 0.00050 0.00000 0.01008 0.01012 -1.58041 D16 1.48362 0.00032 0.00000 0.01619 0.01617 1.49979 D17 0.28586 0.00044 0.00000 -0.00445 -0.00360 0.28226 D18 0.85988 0.00068 0.00000 0.07774 0.07716 0.93704 D19 -2.21204 0.00089 0.00000 0.07103 0.07053 -2.14151 D20 -0.44890 0.00042 0.00000 0.00388 0.00393 -0.44497 D21 1.50119 -0.00107 0.00000 0.01450 0.01338 1.51457 D22 -0.82748 -0.00093 0.00000 0.04081 0.03945 -0.78803 D23 -2.56564 -0.00075 0.00000 -0.01032 -0.01038 -2.57602 D24 -0.68370 -0.00084 0.00000 0.01911 0.01863 -0.66507 D25 -3.01236 -0.00070 0.00000 0.04543 0.04469 -2.96767 D26 1.53266 -0.00052 0.00000 -0.00570 -0.00513 1.52753 D27 -2.56971 -0.00097 0.00000 -0.01772 -0.01748 -2.58719 D28 1.38481 -0.00083 0.00000 0.00860 0.00859 1.39340 D29 -0.35335 -0.00065 0.00000 -0.04253 -0.04124 -0.39459 D30 1.63300 0.00047 0.00000 -0.01602 -0.01601 1.61699 D31 -2.78936 0.00016 0.00000 0.02279 0.02114 -2.76822 D32 -0.59750 -0.00072 0.00000 -0.00120 -0.00132 -0.59882 D33 1.64397 -0.00077 0.00000 -0.02818 -0.02802 1.61596 D34 -1.68592 0.00019 0.00000 0.01585 0.01545 -1.67048 D35 1.41087 -0.00003 0.00000 0.02362 0.02308 1.43395 D36 -1.94832 0.00124 0.00000 0.03710 0.03733 -1.91099 D37 -3.02264 -0.00050 0.00000 -0.01914 -0.01915 -3.04180 D38 0.10890 -0.00037 0.00000 -0.01625 -0.01644 0.09245 D39 1.14538 0.00100 0.00000 0.04540 0.04549 1.19087 D40 0.07106 -0.00074 0.00000 -0.01085 -0.01099 0.06007 D41 -3.08059 -0.00061 0.00000 -0.00795 -0.00828 -3.08887 D42 -0.65813 0.00099 0.00000 0.02771 0.02793 -0.63020 D43 -2.62932 0.00098 0.00000 0.08779 0.08746 -2.54186 D44 0.58448 0.00018 0.00000 0.07049 0.07011 0.65459 D45 -2.17590 0.00155 0.00000 0.06547 0.06596 -2.10994 D46 2.13609 0.00154 0.00000 0.12555 0.12549 2.26159 D47 -0.93329 0.00074 0.00000 0.10825 0.10814 -0.82515 D48 0.95623 0.00167 0.00000 0.06819 0.06850 1.02474 D49 -1.01496 0.00166 0.00000 0.12826 0.12804 -0.88692 D50 2.19884 0.00087 0.00000 0.11096 0.11069 2.30953 D51 0.20944 0.00015 0.00000 0.00677 0.00650 0.21594 D52 1.05349 0.00040 0.00000 0.06041 0.06038 1.11387 D53 -2.12056 0.00075 0.00000 0.07063 0.07077 -2.04979 D54 -0.84890 -0.00028 0.00000 -0.05474 -0.05509 -0.90399 D55 -0.00486 -0.00003 0.00000 -0.00111 -0.00121 -0.00606 D56 3.10428 0.00032 0.00000 0.00911 0.00919 3.11347 D57 2.36951 -0.00110 0.00000 -0.07320 -0.07364 2.29586 D58 -3.06963 -0.00085 0.00000 -0.01957 -0.01976 -3.08939 D59 0.03951 -0.00050 0.00000 -0.00935 -0.00937 0.03014 D60 -0.45833 0.00028 0.00000 0.00529 0.00527 -0.45306 D61 -1.46896 -0.00008 0.00000 -0.03631 -0.03598 -1.50494 D62 1.70274 -0.00042 0.00000 -0.04577 -0.04558 1.65717 Item Value Threshold Converged? Maximum Force 0.004284 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.183265 0.001800 NO RMS Displacement 0.044001 0.001200 NO Predicted change in Energy=-1.552548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422940 -0.977140 0.722626 2 1 0 -0.519056 -1.222330 0.150306 3 1 0 -2.109130 -1.822738 0.867078 4 6 0 -1.714917 0.245189 1.149351 5 1 0 -2.683149 0.473777 1.615554 6 1 0 -1.055341 1.112300 1.017328 7 6 0 -2.878936 -1.466384 -1.564169 8 1 0 -2.017150 -1.403793 -2.240214 9 1 0 -3.221977 -2.482348 -1.331827 10 6 0 -3.442488 -0.383207 -1.027011 11 1 0 -4.248006 -0.467999 -0.277290 12 6 0 -3.055964 0.979885 -1.359990 13 1 0 -3.892587 1.648652 -1.627279 14 6 0 -1.790875 1.397532 -1.409290 15 1 0 -0.947204 0.725322 -1.191673 16 1 0 -1.514035 2.422022 -1.686988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097577 0.000000 3 H 1.098526 1.844611 0.000000 4 C 1.327190 2.140511 2.124007 0.000000 5 H 2.119106 3.115611 2.482678 1.098668 0.000000 6 H 2.141901 2.547514 3.122098 1.097430 1.848065 7 C 2.754763 2.927118 2.574986 3.412861 3.730040 8 H 3.051810 2.826977 3.136756 3.781486 4.340020 9 H 3.118167 3.330188 2.551215 3.983333 4.209046 10 C 2.737255 3.261389 2.727208 2.848848 2.879960 11 H 3.039747 3.828437 2.778433 2.993407 2.630319 12 C 3.291505 3.683293 3.702839 2.938533 3.041216 13 H 4.303022 4.773160 4.631747 3.797582 3.655001 14 C 3.212400 3.303565 3.956422 2.807188 3.286207 15 H 2.605619 2.403658 3.475794 2.510041 3.310182 16 H 4.167595 4.200826 4.989527 3.581030 4.008649 6 7 8 9 10 6 H 0.000000 7 C 4.079122 0.000000 8 H 4.226982 1.097101 0.000000 9 H 4.809817 1.097198 1.854739 0.000000 10 C 3.480565 1.333942 2.131911 2.132588 0.000000 11 H 3.790316 2.127718 3.115365 2.494471 1.103690 12 C 3.109930 2.461150 2.745150 3.466325 1.455436 13 H 3.915557 3.276419 3.634608 4.195494 2.165955 14 C 2.551635 3.067553 2.930710 4.136125 2.458657 15 H 2.245246 2.945152 2.603335 3.934894 2.735396 16 H 3.039588 4.122832 3.898211 5.205388 3.467537 11 12 13 14 15 11 H 0.000000 12 C 2.165541 0.000000 13 H 2.535548 1.103916 0.000000 14 C 3.286202 1.333158 2.127856 0.000000 15 H 3.627038 2.130728 3.117302 1.100456 0.000000 16 H 4.220672 2.136407 2.501835 1.096967 1.856185 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 -1.790515 -0.271096 0.279127 2 1 0 -1.802629 -0.285706 1.376540 3 1 0 -1.900349 -1.259819 -0.186836 4 6 0 -1.589013 0.825917 -0.440175 5 1 0 -1.466481 0.781849 -1.531099 6 1 0 -1.470196 1.827280 -0.007154 7 6 0 0.573900 -1.680406 0.389146 8 1 0 0.773181 -1.448724 1.442825 9 1 0 0.180338 -2.685961 0.194690 10 6 0 0.755892 -0.785570 -0.583248 11 1 0 0.463092 -1.003236 -1.624892 12 6 0 1.334111 0.533241 -0.371843 13 1 0 2.157793 0.795662 -1.058365 14 6 0 0.960330 1.354731 0.609357 15 1 0 0.173391 1.082000 1.328627 16 1 0 1.423640 2.335750 0.771479 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9825588 3.1806625 2.1970018 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8323547895 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.000433 0.010459 -0.022064 Ang= -2.80 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) = 0.884190723435E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0041 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 0.000996178 -0.001029560 0.001713463 2 1 0.002079764 0.000180738 0.002995998 3 1 0.000602225 -0.001080281 0.001130499 4 6 0.000232914 -0.000440525 0.003582619 5 1 0.001224578 0.000474115 0.003291464 6 1 0.001200152 -0.000466948 0.001411746 7 6 0.000038459 -0.001033954 0.000474729 8 1 -0.001295839 -0.000334840 -0.002659692 9 1 0.000160938 -0.000057230 0.000222740 10 6 -0.002979274 0.001361377 -0.002631571 11 1 -0.002119041 -0.000039876 -0.002122398 12 6 -0.000822054 -0.001274453 -0.005722626 13 1 -0.000274996 0.000627089 0.003049564 14 6 0.001297149 0.001181358 -0.004276590 15 1 0.000231155 0.001472052 -0.001341907 16 1 -0.000572308 0.000460937 0.000881962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722626 RMS 0.001819098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756907 RMS 0.000903400 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00013 0.00175 0.00340 0.00773 0.01018 Eigenvalues --- 0.01364 0.01437 0.01582 0.01716 0.01809 Eigenvalues --- 0.01917 0.02188 0.02325 0.02449 0.02623 Eigenvalues --- 0.03165 0.03842 0.04184 0.04356 0.04752 Eigenvalues --- 0.06010 0.06423 0.07603 0.07986 0.08716 Eigenvalues --- 0.09685 0.10528 0.11258 0.26486 0.28843 Eigenvalues --- 0.29348 0.30816 0.32258 0.33877 0.35266 Eigenvalues --- 0.35452 0.36590 0.37074 0.41072 0.60927 Eigenvalues --- 0.70394 0.77277 Eigenvectors required to have negative eigenvalues: R9 D46 D47 D49 R8 1 0.54770 -0.21029 -0.20682 -0.20528 0.20528 D50 R10 A10 A12 D43 1 -0.20182 -0.17422 0.14649 -0.14205 -0.14127 RFO step: Lambda0=1.275798032D-04 Lambda=-5.41977282D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.037 Iteration 1 RMS(Cart)= 0.03320570 RMS(Int)= 0.00237298 Iteration 2 RMS(Cart)= 0.00208416 RMS(Int)= 0.00030757 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00030755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07412 0.00003 0.00000 0.00051 0.00057 2.07469 R2 2.07591 0.00072 0.00000 -0.00041 -0.00039 2.07552 R3 2.50803 0.00078 0.00000 -0.00047 -0.00036 2.50767 R4 5.34221 0.00355 0.00000 0.00869 0.00861 5.35082 R5 5.15368 0.00376 0.00000 0.03523 0.03540 5.18907 R6 2.07618 0.00020 0.00000 -0.00118 -0.00066 2.07552 R7 2.07384 0.00023 0.00000 -0.00011 0.00002 2.07386 R8 5.30482 0.00312 0.00000 0.08996 0.08992 5.39473 R9 5.74707 0.00353 0.00000 0.23024 0.22959 5.97666 R10 4.24290 0.00211 0.00000 -0.06397 -0.06341 4.17949 R11 2.07322 0.00045 0.00000 -0.00035 -0.00040 2.07282 R12 2.07340 0.00005 0.00000 0.00000 0.00000 2.07340 R13 2.52079 0.00084 0.00000 -0.00020 -0.00024 2.52054 R14 2.08567 0.00011 0.00000 0.00012 0.00012 2.08579 R15 2.75038 0.00114 0.00000 0.00120 0.00122 2.75160 R16 2.08610 -0.00015 0.00000 0.00024 0.00024 2.08634 R17 2.51930 0.00211 0.00000 -0.00076 -0.00097 2.51834 R18 2.07956 -0.00027 0.00000 0.00001 0.00009 2.07965 R19 2.07297 0.00006 0.00000 0.00014 0.00014 2.07311 A1 1.99437 -0.00019 0.00000 -0.00283 -0.00254 1.99183 A2 2.15864 0.00018 0.00000 -0.00019 0.00009 2.15873 A3 2.12850 -0.00001 0.00000 0.00299 0.00242 2.13091 A4 1.58966 0.00000 0.00000 0.04262 0.04255 1.63221 A5 1.37735 0.00112 0.00000 -0.03287 -0.03302 1.34433 A6 2.11991 -0.00019 0.00000 0.00128 0.00113 2.12104 A7 2.16132 0.00023 0.00000 0.00031 -0.00054 2.16079 A8 1.66188 0.00029 0.00000 -0.02520 -0.02490 1.63698 A9 2.00019 -0.00005 0.00000 -0.00161 -0.00061 1.99958 A10 1.85200 -0.00044 0.00000 0.05844 0.05855 1.91054 A11 1.13985 0.00008 0.00000 -0.03021 -0.03024 1.10961 A12 1.29479 0.00050 0.00000 -0.05695 -0.05675 1.23804 A13 1.58192 0.00043 0.00000 0.03537 0.03558 1.61750 A14 2.01408 -0.00002 0.00000 -0.00003 -0.00001 2.01407 A15 2.13373 0.00003 0.00000 0.00011 0.00009 2.13382 A16 2.13475 -0.00002 0.00000 -0.00010 -0.00009 2.13467 A17 1.46948 0.00080 0.00000 -0.03639 -0.03676 1.43271 A18 1.20736 -0.00007 0.00000 0.00816 0.00821 1.21557 A19 1.41466 0.00099 0.00000 -0.02825 -0.02815 1.38651 A20 2.12164 -0.00112 0.00000 0.02536 0.02521 2.14685 A21 2.11705 -0.00021 0.00000 0.00139 0.00137 2.11842 A22 2.16056 0.00035 0.00000 -0.00029 -0.00063 2.15993 A23 2.00555 -0.00014 0.00000 -0.00109 -0.00073 2.00482 A24 1.21627 0.00090 0.00000 -0.03231 -0.03205 1.18423 A25 2.01598 -0.00035 0.00000 0.04680 0.04681 2.06279 A26 1.54278 -0.00073 0.00000 -0.01119 -0.01149 1.53129 A27 2.00590 -0.00061 0.00000 -0.00262 -0.00192 2.00398 A28 2.15781 0.00081 0.00000 0.00198 0.00114 2.15894 A29 2.11815 -0.00017 0.00000 0.00066 0.00080 2.11895 A30 1.43374 0.00037 0.00000 0.00707 0.00711 1.44085 A31 1.10208 -0.00004 0.00000 -0.03603 -0.03598 1.06611 A32 2.22343 -0.00062 0.00000 0.03174 0.03138 2.25481 A33 2.12802 0.00013 0.00000 0.00140 0.00094 2.12896 A34 2.14293 0.00016 0.00000 0.00025 -0.00020 2.14273 A35 2.01204 -0.00028 0.00000 -0.00167 -0.00076 2.01128 A36 1.62317 0.00069 0.00000 0.04264 0.04288 1.66605 D1 1.26202 -0.00075 0.00000 -0.01278 -0.01275 1.24927 D2 -1.81847 -0.00026 0.00000 -0.01227 -0.01220 -1.83066 D3 -1.83939 0.00042 0.00000 0.04350 0.04374 -1.79565 D4 1.24227 -0.00006 0.00000 0.04287 0.04311 1.28539 D5 3.01422 0.00007 0.00000 0.00492 0.00516 3.01938 D6 -0.06016 0.00022 0.00000 0.00538 0.00550 -0.05466 D7 1.05084 0.00047 0.00000 -0.04943 -0.04948 1.00136 D8 -0.06171 0.00061 0.00000 0.00568 0.00593 -0.05578 D9 -3.13609 0.00076 0.00000 0.00614 0.00627 -3.12982 D10 -2.02510 0.00101 0.00000 -0.04867 -0.04871 -2.07381 D11 -0.28861 -0.00014 0.00000 0.03613 0.03611 -0.25250 D12 1.83538 0.00016 0.00000 0.02857 0.02893 1.86431 D13 -2.20506 -0.00066 0.00000 0.04337 0.04376 -2.16131 D14 -0.21872 -0.00034 0.00000 0.02759 0.02776 -0.19095 D15 -1.58041 0.00032 0.00000 -0.00785 -0.00808 -1.58848 D16 1.49979 0.00020 0.00000 -0.00821 -0.00839 1.49140 D17 0.28226 0.00028 0.00000 0.00321 0.00381 0.28607 D18 0.93704 0.00068 0.00000 -0.05448 -0.05458 0.88245 D19 -2.14151 0.00082 0.00000 -0.05414 -0.05432 -2.19583 D20 -0.44497 0.00036 0.00000 0.00283 0.00295 -0.44202 D21 1.51457 -0.00088 0.00000 -0.01772 -0.01832 1.49624 D22 -0.78803 -0.00078 0.00000 -0.03690 -0.03757 -0.82560 D23 -2.57602 -0.00060 0.00000 0.00056 0.00056 -2.57546 D24 -0.66507 -0.00066 0.00000 -0.02691 -0.02728 -0.69235 D25 -2.96767 -0.00056 0.00000 -0.04609 -0.04652 -3.01419 D26 1.52753 -0.00038 0.00000 -0.00863 -0.00840 1.51914 D27 -2.58719 -0.00078 0.00000 0.00151 0.00171 -2.58548 D28 1.39340 -0.00068 0.00000 -0.01767 -0.01753 1.37587 D29 -0.39459 -0.00050 0.00000 0.01979 0.02059 -0.37399 D30 1.61699 0.00038 0.00000 0.00973 0.00995 1.62694 D31 -2.76822 0.00011 0.00000 -0.01617 -0.01669 -2.78491 D32 -0.59882 -0.00059 0.00000 -0.00802 -0.00816 -0.60698 D33 1.61596 -0.00059 0.00000 0.01415 0.01411 1.63007 D34 -1.67048 0.00012 0.00000 -0.00967 -0.00979 -1.68027 D35 1.43395 -0.00010 0.00000 -0.00989 -0.01007 1.42388 D36 -1.91099 0.00107 0.00000 -0.03368 -0.03356 -1.94455 D37 -3.04180 -0.00037 0.00000 -0.00102 -0.00100 -3.04280 D38 0.09245 -0.00035 0.00000 0.00158 0.00154 0.09399 D39 1.19087 0.00083 0.00000 -0.03391 -0.03385 1.15702 D40 0.06007 -0.00061 0.00000 -0.00125 -0.00130 0.05877 D41 -3.08887 -0.00059 0.00000 0.00135 0.00124 -3.08762 D42 -0.63020 0.00085 0.00000 -0.01258 -0.01214 -0.64234 D43 -2.54186 0.00077 0.00000 -0.05418 -0.05424 -2.59610 D44 0.65459 0.00013 0.00000 -0.05458 -0.05472 0.59987 D45 -2.10994 0.00143 0.00000 -0.03886 -0.03842 -2.14836 D46 2.26159 0.00135 0.00000 -0.08046 -0.08052 2.18107 D47 -0.82515 0.00071 0.00000 -0.08086 -0.08100 -0.90615 D48 1.02474 0.00145 0.00000 -0.03640 -0.03602 0.98872 D49 -0.88692 0.00137 0.00000 -0.07800 -0.07812 -0.96504 D50 2.30953 0.00072 0.00000 -0.07841 -0.07860 2.23093 D51 0.21594 0.00010 0.00000 -0.00502 -0.00521 0.21073 D52 1.11387 0.00029 0.00000 -0.04844 -0.04851 1.06536 D53 -2.04979 0.00056 0.00000 -0.04964 -0.04959 -2.09938 D54 -0.90399 -0.00019 0.00000 0.04455 0.04443 -0.85956 D55 -0.00606 0.00000 0.00000 0.00114 0.00113 -0.00493 D56 3.11347 0.00026 0.00000 -0.00007 0.00005 3.11352 D57 2.29586 -0.00087 0.00000 0.04422 0.04399 2.33986 D58 -3.08939 -0.00068 0.00000 0.00080 0.00069 -3.08870 D59 0.03014 -0.00041 0.00000 -0.00040 -0.00039 0.02975 D60 -0.45306 0.00021 0.00000 -0.00010 -0.00023 -0.45329 D61 -1.50494 -0.00018 0.00000 0.02683 0.02706 -1.47788 D62 1.65717 -0.00043 0.00000 0.02793 0.02805 1.68522 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.159881 0.001800 NO RMS Displacement 0.034155 0.001200 NO Predicted change in Energy=-1.811073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429412 -0.978965 0.720883 2 1 0 -0.548001 -1.197916 0.104026 3 1 0 -2.092326 -1.840388 0.878352 4 6 0 -1.722672 0.230032 1.182676 5 1 0 -2.669952 0.432954 1.700159 6 1 0 -1.086706 1.111747 1.032677 7 6 0 -2.890519 -1.470021 -1.570577 8 1 0 -2.056705 -1.421685 -2.281624 9 1 0 -3.230044 -2.480680 -1.311485 10 6 0 -3.424955 -0.376637 -1.024729 11 1 0 -4.200631 -0.445240 -0.242498 12 6 0 -3.044330 0.979895 -1.392321 13 1 0 -3.881235 1.626055 -1.710097 14 6 0 -1.784610 1.414146 -1.414196 15 1 0 -0.938869 0.762933 -1.146327 16 1 0 -1.512788 2.432510 -1.718408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097879 0.000000 3 H 1.098317 1.843175 0.000000 4 C 1.327000 2.140648 2.125064 0.000000 5 H 2.119302 3.116096 2.485377 1.098319 0.000000 6 H 2.141434 2.546986 3.122529 1.097440 1.847420 7 C 2.761659 2.892357 2.602218 3.440124 3.790472 8 H 3.099120 2.831534 3.187793 3.852418 4.435127 9 H 3.102893 3.292797 2.549463 3.980072 4.227643 10 C 2.718851 3.197726 2.745939 2.852797 2.941170 11 H 2.982050 3.745438 2.765446 2.937243 2.624522 12 C 3.303138 3.635048 3.743830 2.989930 3.162710 13 H 4.325186 4.730360 4.681505 3.869937 3.810583 14 C 3.226718 3.264516 3.992800 2.854769 3.383161 15 H 2.600253 2.358196 3.493862 2.514476 3.347839 16 H 4.194669 4.175173 5.033555 3.648458 4.125997 6 7 8 9 10 6 H 0.000000 7 C 4.086098 0.000000 8 H 4.282962 1.096891 0.000000 9 H 4.795261 1.097196 1.854553 0.000000 10 C 3.451900 1.333814 2.131670 2.132421 0.000000 11 H 3.707669 2.128466 3.115750 2.495554 1.103751 12 C 3.119341 2.461203 2.744786 3.466498 1.456083 13 H 3.949267 3.253716 3.597815 4.177106 2.165339 14 C 2.562363 3.092880 2.977986 4.155659 2.459536 15 H 2.211693 2.995832 2.703889 3.974644 2.737522 16 H 3.081303 4.141225 3.932922 5.220536 3.468267 11 12 13 14 15 11 H 0.000000 12 C 2.165672 0.000000 13 H 2.558539 1.104045 0.000000 14 C 3.266091 1.332647 2.127980 0.000000 15 H 3.593840 2.130857 3.117745 1.100504 0.000000 16 H 4.205265 2.135894 2.501995 1.097040 1.855841 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 -1.784679 -0.254074 0.309878 2 1 0 -1.718957 -0.260968 1.405766 3 1 0 -1.942012 -1.245124 -0.136627 4 6 0 -1.617969 0.834409 -0.430623 5 1 0 -1.578662 0.782655 -1.527018 6 1 0 -1.448318 1.835719 -0.014726 7 6 0 0.569775 -1.696085 0.372388 8 1 0 0.828919 -1.496172 1.419311 9 1 0 0.138404 -2.685434 0.175041 10 6 0 0.727011 -0.782725 -0.586836 11 1 0 0.376760 -0.965563 -1.617449 12 6 0 1.354215 0.514044 -0.374274 13 1 0 2.201269 0.734998 -1.047025 14 6 0 0.995387 1.359539 0.591296 15 1 0 0.184473 1.126993 1.298014 16 1 0 1.495687 2.322247 0.753746 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9779558 3.1427466 2.1699762 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6121091644 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000453 -0.008271 0.005001 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.882345567525E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0041 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 0.000963206 -0.001045952 0.001422773 2 1 0.002131385 0.000236287 0.002901585 3 1 0.000444474 -0.001041775 0.001243184 4 6 0.000009715 -0.000485593 0.003605141 5 1 0.001154613 0.000422029 0.003252414 6 1 0.001239799 -0.000444877 0.001476097 7 6 0.000018526 -0.000737757 0.000613704 8 1 -0.001317341 -0.000360320 -0.002646296 9 1 0.000156083 -0.000047591 0.000203228 10 6 -0.002657456 0.001143097 -0.002730795 11 1 -0.002153367 -0.000052941 -0.002011213 12 6 -0.000556233 -0.001433014 -0.005566900 13 1 -0.000369795 0.000738883 0.003021898 14 6 0.001447352 0.001096665 -0.004245262 15 1 0.000119917 0.001526155 -0.001422102 16 1 -0.000630877 0.000486705 0.000882544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005566900 RMS 0.001789808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606198 RMS 0.000877246 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00007 0.00176 0.00339 0.00753 0.01027 Eigenvalues --- 0.01352 0.01432 0.01568 0.01714 0.01801 Eigenvalues --- 0.01912 0.02185 0.02308 0.02437 0.02616 Eigenvalues --- 0.03144 0.03815 0.04124 0.04313 0.04655 Eigenvalues --- 0.05951 0.06367 0.07453 0.07922 0.08685 Eigenvalues --- 0.09673 0.10417 0.11229 0.26206 0.28761 Eigenvalues --- 0.29286 0.30684 0.32012 0.33814 0.35249 Eigenvalues --- 0.35443 0.36575 0.37055 0.40946 0.60763 Eigenvalues --- 0.70212 0.77146 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 0.54904 0.21059 -0.20821 -0.20771 -0.20380 D50 R10 A10 A12 D18 1 -0.20330 -0.16334 0.14753 -0.14207 -0.14176 RFO step: Lambda0=7.629946241D-05 Lambda=-5.29327119D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.172 Iteration 1 RMS(Cart)= 0.04144681 RMS(Int)= 0.00115844 Iteration 2 RMS(Cart)= 0.00115964 RMS(Int)= 0.00046972 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00046972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07469 0.00010 0.00000 -0.00110 -0.00101 2.07368 R2 2.07552 0.00070 0.00000 0.00001 0.00000 2.07552 R3 2.50767 0.00079 0.00000 -0.00033 -0.00035 2.50731 R4 5.35082 0.00346 0.00000 0.03647 0.03631 5.38713 R5 5.18907 0.00361 0.00000 0.00803 0.00839 5.19746 R6 2.07552 0.00015 0.00000 0.00021 0.00076 2.07629 R7 2.07386 0.00029 0.00000 -0.00025 -0.00008 2.07378 R8 5.39473 0.00308 0.00000 -0.05912 -0.05914 5.33559 R9 5.97666 0.00346 0.00000 -0.19947 -0.20028 5.77638 R10 4.17949 0.00216 0.00000 0.10383 0.10460 4.28409 R11 2.07282 0.00041 0.00000 0.00096 0.00092 2.07374 R12 2.07340 0.00004 0.00000 0.00014 0.00014 2.07354 R13 2.52054 0.00053 0.00000 0.00062 0.00052 2.52107 R14 2.08579 0.00009 0.00000 0.00018 0.00018 2.08597 R15 2.75160 0.00100 0.00000 -0.00148 -0.00142 2.75018 R16 2.08634 -0.00016 0.00000 -0.00016 -0.00016 2.08618 R17 2.51834 0.00200 0.00000 0.00161 0.00130 2.51964 R18 2.07965 -0.00034 0.00000 0.00026 0.00018 2.07983 R19 2.07311 0.00005 0.00000 -0.00007 -0.00007 2.07303 A1 1.99183 -0.00016 0.00000 0.00304 0.00360 1.99543 A2 2.15873 0.00014 0.00000 -0.00314 -0.00266 2.15607 A3 2.13091 -0.00001 0.00000 0.00035 -0.00070 2.13021 A4 1.63221 -0.00003 0.00000 -0.05455 -0.05471 1.57750 A5 1.34433 0.00107 0.00000 0.04552 0.04517 1.38950 A6 2.12104 -0.00016 0.00000 0.00056 0.00013 2.12117 A7 2.16079 0.00020 0.00000 -0.00016 -0.00138 2.15941 A8 1.63698 0.00024 0.00000 0.02841 0.02893 1.66591 A9 1.99958 -0.00005 0.00000 -0.00011 0.00152 2.00111 A10 1.91054 -0.00041 0.00000 -0.06825 -0.06814 1.84241 A11 1.10961 0.00008 0.00000 0.03877 0.03883 1.14844 A12 1.23804 0.00045 0.00000 0.06435 0.06469 1.30272 A13 1.61750 0.00041 0.00000 -0.03919 -0.03896 1.57854 A14 2.01407 -0.00001 0.00000 -0.00095 -0.00097 2.01310 A15 2.13382 0.00002 0.00000 0.00203 0.00206 2.13588 A16 2.13467 -0.00002 0.00000 -0.00090 -0.00093 2.13373 A17 1.43271 0.00077 0.00000 0.04568 0.04525 1.47797 A18 1.21557 -0.00003 0.00000 -0.01441 -0.01441 1.20116 A19 1.38651 0.00092 0.00000 0.04435 0.04462 1.43113 A20 2.14685 -0.00108 0.00000 -0.03525 -0.03535 2.11149 A21 2.11842 -0.00020 0.00000 -0.00350 -0.00354 2.11488 A22 2.15993 0.00035 0.00000 0.00503 0.00444 2.16437 A23 2.00482 -0.00016 0.00000 -0.00153 -0.00090 2.00392 A24 1.18423 0.00090 0.00000 0.04233 0.04255 1.22677 A25 2.06279 -0.00037 0.00000 -0.05796 -0.05807 2.00472 A26 1.53129 -0.00066 0.00000 0.00593 0.00543 1.53673 A27 2.00398 -0.00062 0.00000 0.00054 0.00175 2.00573 A28 2.15894 0.00082 0.00000 0.00198 0.00075 2.15969 A29 2.11895 -0.00017 0.00000 -0.00208 -0.00210 2.11685 A30 1.44085 0.00032 0.00000 -0.00043 -0.00033 1.44052 A31 1.06611 -0.00002 0.00000 0.03704 0.03716 1.10326 A32 2.25481 -0.00061 0.00000 -0.04452 -0.04508 2.20974 A33 2.12896 0.00011 0.00000 0.00050 -0.00025 2.12871 A34 2.14273 0.00017 0.00000 -0.00104 -0.00161 2.14112 A35 2.01128 -0.00028 0.00000 0.00066 0.00196 2.01325 A36 1.66605 0.00068 0.00000 -0.03825 -0.03806 1.62799 D1 1.24927 -0.00067 0.00000 0.01256 0.01260 1.26188 D2 -1.83066 -0.00022 0.00000 0.00803 0.00820 -1.82247 D3 -1.79565 0.00041 0.00000 -0.05185 -0.05168 -1.84733 D4 1.28539 -0.00003 0.00000 -0.04754 -0.04743 1.23796 D5 3.01938 0.00008 0.00000 0.00864 0.00891 3.02829 D6 -0.05466 0.00025 0.00000 0.00316 0.00330 -0.05136 D7 1.00136 0.00047 0.00000 0.07211 0.07203 1.07339 D8 -0.05578 0.00058 0.00000 0.00368 0.00403 -0.05175 D9 -3.12982 0.00075 0.00000 -0.00180 -0.00158 -3.13140 D10 -2.07381 0.00097 0.00000 0.06715 0.06716 -2.00665 D11 -0.25250 -0.00010 0.00000 -0.03758 -0.03781 -0.29031 D12 1.86431 0.00012 0.00000 -0.03175 -0.03120 1.83310 D13 -2.16131 -0.00068 0.00000 -0.05613 -0.05552 -2.21683 D14 -0.19095 -0.00037 0.00000 -0.03272 -0.03267 -0.22363 D15 -1.58848 0.00035 0.00000 0.00867 0.00846 -1.58002 D16 1.49140 0.00020 0.00000 0.01367 0.01349 1.50489 D17 0.28607 0.00026 0.00000 -0.00549 -0.00467 0.28140 D18 0.88245 0.00065 0.00000 0.07255 0.07218 0.95463 D19 -2.19583 0.00081 0.00000 0.06738 0.06696 -2.12888 D20 -0.44202 0.00038 0.00000 0.00155 0.00157 -0.44045 D21 1.49624 -0.00085 0.00000 0.01677 0.01576 1.51201 D22 -0.82560 -0.00073 0.00000 0.04145 0.04028 -0.78532 D23 -2.57546 -0.00059 0.00000 -0.00485 -0.00497 -2.58043 D24 -0.69235 -0.00065 0.00000 0.02519 0.02468 -0.66766 D25 -3.01419 -0.00053 0.00000 0.04987 0.04920 -2.96499 D26 1.51914 -0.00039 0.00000 0.00357 0.00395 1.52309 D27 -2.58548 -0.00078 0.00000 -0.01040 -0.01012 -2.59559 D28 1.37587 -0.00066 0.00000 0.01428 0.01440 1.39027 D29 -0.37399 -0.00052 0.00000 -0.03202 -0.03085 -0.40484 D30 1.62694 0.00038 0.00000 -0.01215 -0.01209 1.61485 D31 -2.78491 0.00015 0.00000 0.02195 0.02080 -2.76411 D32 -0.60698 -0.00058 0.00000 0.00442 0.00432 -0.60266 D33 1.63007 -0.00061 0.00000 -0.02125 -0.02110 1.60897 D34 -1.68027 0.00013 0.00000 0.01473 0.01436 -1.66591 D35 1.42388 -0.00005 0.00000 0.01983 0.01937 1.44324 D36 -1.94455 0.00100 0.00000 0.03981 0.03998 -1.90457 D37 -3.04280 -0.00040 0.00000 -0.01130 -0.01133 -3.05413 D38 0.09399 -0.00035 0.00000 -0.01116 -0.01133 0.08267 D39 1.15702 0.00080 0.00000 0.04528 0.04534 1.20236 D40 0.05877 -0.00059 0.00000 -0.00584 -0.00597 0.05280 D41 -3.08762 -0.00054 0.00000 -0.00569 -0.00597 -3.09359 D42 -0.64234 0.00085 0.00000 0.02293 0.02329 -0.61905 D43 -2.59610 0.00082 0.00000 0.07441 0.07419 -2.52191 D44 0.59987 0.00017 0.00000 0.06545 0.06514 0.66501 D45 -2.14836 0.00135 0.00000 0.06141 0.06193 -2.08643 D46 2.18107 0.00132 0.00000 0.11289 0.11283 2.29390 D47 -0.90615 0.00067 0.00000 0.10393 0.10378 -0.80237 D48 0.98872 0.00140 0.00000 0.06153 0.06192 1.05064 D49 -0.96504 0.00136 0.00000 0.11302 0.11282 -0.85222 D50 2.23093 0.00072 0.00000 0.10406 0.10377 2.33470 D51 0.21073 0.00010 0.00000 0.00577 0.00547 0.21620 D52 1.06536 0.00029 0.00000 0.05612 0.05602 1.12138 D53 -2.09938 0.00056 0.00000 0.06253 0.06259 -2.03679 D54 -0.85956 -0.00020 0.00000 -0.05180 -0.05209 -0.91166 D55 -0.00493 -0.00001 0.00000 -0.00146 -0.00154 -0.00648 D56 3.11352 0.00026 0.00000 0.00495 0.00503 3.11854 D57 2.33986 -0.00087 0.00000 -0.06143 -0.06181 2.27804 D58 -3.08870 -0.00068 0.00000 -0.01108 -0.01126 -3.09996 D59 0.02975 -0.00041 0.00000 -0.00467 -0.00469 0.02505 D60 -0.45329 0.00020 0.00000 0.00318 0.00318 -0.45011 D61 -1.47788 -0.00017 0.00000 -0.03514 -0.03483 -1.51271 D62 1.68522 -0.00042 0.00000 -0.04108 -0.04090 1.64432 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.173832 0.001800 NO RMS Displacement 0.041439 0.001200 NO Predicted change in Energy=-8.444751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414115 -0.980311 0.736437 2 1 0 -0.503607 -1.230386 0.177327 3 1 0 -2.105924 -1.822131 0.874447 4 6 0 -1.702360 0.244333 1.157860 5 1 0 -2.669973 0.479353 1.622276 6 1 0 -1.036261 1.106482 1.026358 7 6 0 -2.880047 -1.466792 -1.568428 8 1 0 -2.010979 -1.407310 -2.235822 9 1 0 -3.226036 -2.482096 -1.337220 10 6 0 -3.452989 -0.382498 -1.043220 11 1 0 -4.274069 -0.468265 -0.310449 12 6 0 -3.063372 0.981793 -1.367102 13 1 0 -3.899722 1.657247 -1.618109 14 6 0 -1.797816 1.398499 -1.417172 15 1 0 -0.953650 0.724398 -1.206728 16 1 0 -1.522835 2.426424 -1.683945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097346 0.000000 3 H 1.098320 1.844873 0.000000 4 C 1.326814 2.138516 2.124490 0.000000 5 H 2.119554 3.115162 2.484800 1.098724 0.000000 6 H 2.140451 2.542740 3.121542 1.097397 1.848628 7 C 2.774532 2.958212 2.587117 3.427469 3.743288 8 H 3.061520 2.850748 3.139246 3.786852 4.344962 9 H 3.136633 3.357417 2.565478 3.997553 4.223506 10 C 2.771564 3.302651 2.750377 2.881384 2.908741 11 H 3.088284 3.877517 2.817407 3.045885 2.684498 12 C 3.315838 3.719059 3.715271 2.961695 3.056729 13 H 4.321903 4.805790 4.640756 3.811920 3.660575 14 C 3.231717 3.335932 3.964707 2.823473 3.292982 15 H 2.625634 2.437074 3.484800 2.526322 3.317993 16 H 4.180421 4.227934 4.993554 3.587424 4.004761 6 7 8 9 10 6 H 0.000000 7 C 4.093190 0.000000 8 H 4.232144 1.097375 0.000000 9 H 4.822811 1.097273 1.854457 0.000000 10 C 3.512946 1.334091 2.133525 2.132195 0.000000 11 H 3.840609 2.126702 3.116158 2.491616 1.103848 12 C 3.139009 2.463678 2.751367 3.467835 1.455332 13 H 3.936491 3.286613 3.652456 4.203203 2.165786 14 C 2.576059 3.066594 2.930562 4.135846 2.459957 15 H 2.267044 2.939922 2.592520 3.932221 2.738366 16 H 3.053645 4.124621 3.903892 5.207176 3.467862 11 12 13 14 15 11 H 0.000000 12 C 2.164478 0.000000 13 H 2.523472 1.103958 0.000000 14 C 3.292639 1.333336 2.127284 0.000000 15 H 3.640183 2.131408 3.117496 1.100597 0.000000 16 H 4.223151 2.135557 2.499112 1.097002 1.857041 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 -1.804367 -0.301140 0.270632 2 1 0 -1.837038 -0.316132 1.367389 3 1 0 -1.884511 -1.291212 -0.198026 4 6 0 -1.616282 0.802102 -0.442051 5 1 0 -1.484379 0.766452 -1.532246 6 1 0 -1.523135 1.803149 -0.002153 7 6 0 0.605541 -1.670624 0.392618 8 1 0 0.783943 -1.434395 1.449311 9 1 0 0.234091 -2.683849 0.194106 10 6 0 0.790126 -0.776653 -0.580286 11 1 0 0.527168 -1.008721 -1.626938 12 6 0 1.334282 0.556380 -0.368369 13 1 0 2.144879 0.843378 -1.060676 14 6 0 0.940759 1.369675 0.612179 15 1 0 0.160639 1.079355 1.332206 16 1 0 1.377989 2.363530 0.768690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9783727 3.1326630 2.1724261 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5579331765 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.000592 0.010405 -0.013939 Ang= -1.99 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) = 0.873781539712E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0041 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 0.001071590 -0.001117837 0.001379790 2 1 0.001984324 0.000059459 0.002555803 3 1 0.000484438 -0.001075349 0.001065027 4 6 0.000055355 -0.000153710 0.003485047 5 1 0.001133370 0.000515475 0.002873794 6 1 0.001115273 -0.000357144 0.001287983 7 6 0.000059809 -0.000632490 0.000487691 8 1 -0.001246043 -0.000206157 -0.002241629 9 1 0.000144874 -0.000045963 0.000204194 10 6 -0.002698720 0.001351467 -0.002580751 11 1 -0.001836691 -0.000041933 -0.001921426 12 6 -0.000785363 -0.001474908 -0.005107100 13 1 -0.000233115 0.000477404 0.002680107 14 6 0.001152142 0.000917584 -0.003703200 15 1 0.000017031 0.001419846 -0.001244297 16 1 -0.000418275 0.000364255 0.000778966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107100 RMS 0.001640482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470513 RMS 0.000808303 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00005 0.00175 0.00332 0.00688 0.01004 Eigenvalues --- 0.01343 0.01440 0.01583 0.01716 0.01808 Eigenvalues --- 0.01916 0.02186 0.02326 0.02447 0.02621 Eigenvalues --- 0.03164 0.03837 0.04195 0.04359 0.04767 Eigenvalues --- 0.06017 0.06393 0.07622 0.08018 0.08722 Eigenvalues --- 0.09683 0.10563 0.11265 0.26527 0.28837 Eigenvalues --- 0.29348 0.30842 0.32290 0.33881 0.35262 Eigenvalues --- 0.35455 0.36590 0.37076 0.41087 0.60929 Eigenvalues --- 0.70438 0.77312 Eigenvectors required to have negative eigenvalues: R9 D46 D47 D49 D50 1 0.54258 -0.21238 -0.21018 -0.20763 -0.20543 R8 R10 A10 A12 D18 1 0.20337 -0.17359 0.14734 -0.14354 -0.14046 RFO step: Lambda0=1.494592586D-04 Lambda=-5.05811310D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.02563480 RMS(Int)= 0.00288296 Iteration 2 RMS(Cart)= 0.00253335 RMS(Int)= 0.00014629 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00014624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00018 0.00000 0.00120 0.00125 2.07493 R2 2.07552 0.00077 0.00000 -0.00029 -0.00025 2.07527 R3 2.50731 0.00104 0.00000 -0.00008 0.00008 2.50739 R4 5.38713 0.00312 0.00000 0.05327 0.05326 5.44039 R5 5.19746 0.00347 0.00000 0.07824 0.07825 5.27571 R6 2.07629 0.00013 0.00000 -0.00096 -0.00067 2.07561 R7 2.07378 0.00024 0.00000 0.00014 0.00015 2.07393 R8 5.33559 0.00274 0.00000 0.11372 0.11366 5.44925 R9 5.77638 0.00319 0.00000 0.23762 0.23728 6.01366 R10 4.28409 0.00193 0.00000 -0.01100 -0.01066 4.27343 R11 2.07374 0.00028 0.00000 -0.00015 -0.00019 2.07355 R12 2.07354 0.00004 0.00000 0.00008 0.00008 2.07362 R13 2.52107 0.00042 0.00000 -0.00082 -0.00085 2.52021 R14 2.08597 0.00009 0.00000 0.00028 0.00028 2.08625 R15 2.75018 0.00067 0.00000 -0.00048 -0.00054 2.74964 R16 2.08618 -0.00014 0.00000 0.00041 0.00041 2.08659 R17 2.51964 0.00187 0.00000 -0.00007 -0.00014 2.51950 R18 2.07983 -0.00043 0.00000 -0.00059 -0.00047 2.07935 R19 2.07303 0.00005 0.00000 0.00023 0.00023 2.07326 A1 1.99543 -0.00011 0.00000 -0.00130 -0.00126 1.99417 A2 2.15607 0.00017 0.00000 -0.00251 -0.00243 2.15364 A3 2.13021 -0.00008 0.00000 0.00398 0.00387 2.13408 A4 1.57750 -0.00010 0.00000 0.02590 0.02595 1.60345 A5 1.38950 0.00100 0.00000 -0.01569 -0.01568 1.37382 A6 2.12117 -0.00009 0.00000 0.00488 0.00495 2.12612 A7 2.15941 0.00014 0.00000 -0.00332 -0.00372 2.15569 A8 1.66591 0.00013 0.00000 -0.02062 -0.02055 1.64536 A9 2.00111 -0.00006 0.00000 -0.00142 -0.00108 2.00002 A10 1.84241 -0.00039 0.00000 0.04082 0.04092 1.88333 A11 1.14844 0.00011 0.00000 -0.01695 -0.01710 1.13134 A12 1.30272 0.00045 0.00000 -0.04180 -0.04178 1.26094 A13 1.57854 0.00033 0.00000 0.02764 0.02773 1.60627 A14 2.01310 -0.00001 0.00000 -0.00029 -0.00026 2.01283 A15 2.13588 0.00001 0.00000 0.00060 0.00054 2.13642 A16 2.13373 -0.00001 0.00000 -0.00018 -0.00016 2.13358 A17 1.47797 0.00081 0.00000 -0.02235 -0.02254 1.45543 A18 1.20116 -0.00007 0.00000 0.00177 0.00186 1.20303 A19 1.43113 0.00090 0.00000 -0.00811 -0.00812 1.42301 A20 2.11149 -0.00097 0.00000 0.01074 0.01062 2.12212 A21 2.11488 -0.00014 0.00000 0.00014 0.00015 2.11503 A22 2.16437 0.00020 0.00000 0.00141 0.00129 2.16566 A23 2.00392 -0.00007 0.00000 -0.00153 -0.00143 2.00249 A24 1.22677 0.00088 0.00000 -0.01626 -0.01605 1.21072 A25 2.00472 -0.00032 0.00000 0.02943 0.02949 2.03421 A26 1.53673 -0.00069 0.00000 -0.01716 -0.01724 1.51949 A27 2.00573 -0.00059 0.00000 -0.00340 -0.00320 2.00254 A28 2.15969 0.00075 0.00000 0.00464 0.00422 2.16391 A29 2.11685 -0.00013 0.00000 -0.00082 -0.00064 2.11621 A30 1.44052 0.00036 0.00000 0.01415 0.01414 1.45465 A31 1.10326 -0.00005 0.00000 -0.03047 -0.03053 1.07274 A32 2.20974 -0.00058 0.00000 0.01330 0.01319 2.22293 A33 2.12871 0.00012 0.00000 0.00287 0.00272 2.13142 A34 2.14112 0.00016 0.00000 -0.00150 -0.00172 2.13940 A35 2.01325 -0.00028 0.00000 -0.00131 -0.00095 2.01230 A36 1.62799 0.00066 0.00000 0.04370 0.04388 1.67187 D1 1.26188 -0.00062 0.00000 -0.01077 -0.01076 1.25112 D2 -1.82247 -0.00013 0.00000 -0.01431 -0.01432 -1.83679 D3 -1.84733 0.00038 0.00000 0.03190 0.03206 -1.81527 D4 1.23796 -0.00009 0.00000 0.03515 0.03536 1.27331 D5 3.02829 0.00001 0.00000 0.01640 0.01655 3.04484 D6 -0.05136 0.00022 0.00000 0.01344 0.01354 -0.03782 D7 1.07339 0.00042 0.00000 -0.02087 -0.02092 1.05247 D8 -0.05175 0.00053 0.00000 0.01279 0.01289 -0.03886 D9 -3.13140 0.00075 0.00000 0.00983 0.00987 -3.12152 D10 -2.00665 0.00095 0.00000 -0.02448 -0.02458 -2.03123 D11 -0.29031 -0.00016 0.00000 0.02764 0.02768 -0.26263 D12 1.83310 0.00006 0.00000 0.02122 0.02134 1.85445 D13 -2.21683 -0.00061 0.00000 0.02540 0.02552 -2.19131 D14 -0.22363 -0.00027 0.00000 0.02003 0.02016 -0.20347 D15 -1.58002 0.00041 0.00000 -0.00355 -0.00383 -1.58385 D16 1.50489 0.00022 0.00000 -0.00093 -0.00118 1.50371 D17 0.28140 0.00026 0.00000 0.00222 0.00250 0.28390 D18 0.95463 0.00056 0.00000 -0.03058 -0.03055 0.92408 D19 -2.12888 0.00076 0.00000 -0.03357 -0.03357 -2.16244 D20 -0.44045 0.00037 0.00000 0.00783 0.00795 -0.43250 D21 1.51201 -0.00077 0.00000 -0.01841 -0.01867 1.49334 D22 -0.78532 -0.00067 0.00000 -0.02990 -0.03012 -0.81544 D23 -2.58043 -0.00048 0.00000 -0.00386 -0.00385 -2.58427 D24 -0.66766 -0.00060 0.00000 -0.02801 -0.02820 -0.69586 D25 -2.96499 -0.00050 0.00000 -0.03949 -0.03965 -3.00464 D26 1.52309 -0.00031 0.00000 -0.01346 -0.01338 1.50971 D27 -2.59559 -0.00070 0.00000 -0.00891 -0.00882 -2.60441 D28 1.39027 -0.00060 0.00000 -0.02039 -0.02027 1.37000 D29 -0.40484 -0.00041 0.00000 0.00564 0.00600 -0.39884 D30 1.61485 0.00034 0.00000 0.00582 0.00601 1.62086 D31 -2.76411 0.00007 0.00000 -0.01039 -0.01043 -2.77454 D32 -0.60266 -0.00054 0.00000 -0.01256 -0.01268 -0.61533 D33 1.60897 -0.00054 0.00000 0.00334 0.00317 1.61214 D34 -1.66591 0.00018 0.00000 -0.00272 -0.00275 -1.66866 D35 1.44324 0.00002 0.00000 0.00180 0.00174 1.44498 D36 -1.90457 0.00092 0.00000 -0.02264 -0.02257 -1.92714 D37 -3.05413 -0.00034 0.00000 -0.01300 -0.01297 -3.06710 D38 0.08267 -0.00031 0.00000 -0.00878 -0.00879 0.07388 D39 1.20236 0.00074 0.00000 -0.01781 -0.01778 1.18458 D40 0.05280 -0.00052 0.00000 -0.00816 -0.00818 0.04462 D41 -3.09359 -0.00049 0.00000 -0.00395 -0.00399 -3.09758 D42 -0.61905 0.00069 0.00000 -0.00005 0.00023 -0.61882 D43 -2.52191 0.00059 0.00000 -0.02790 -0.02787 -2.54978 D44 0.66501 0.00004 0.00000 -0.03858 -0.03863 0.62639 D45 -2.08643 0.00126 0.00000 -0.00976 -0.00951 -2.09594 D46 2.29390 0.00117 0.00000 -0.03761 -0.03762 2.25628 D47 -0.80237 0.00062 0.00000 -0.04829 -0.04837 -0.85074 D48 1.05064 0.00129 0.00000 -0.00578 -0.00556 1.04508 D49 -0.85222 0.00119 0.00000 -0.03364 -0.03367 -0.88589 D50 2.33470 0.00064 0.00000 -0.04431 -0.04442 2.29028 D51 0.21620 0.00009 0.00000 -0.00370 -0.00379 0.21241 D52 1.12138 0.00027 0.00000 -0.03402 -0.03415 1.08722 D53 -2.03679 0.00050 0.00000 -0.02983 -0.02989 -2.06668 D54 -0.91166 -0.00022 0.00000 0.03129 0.03137 -0.88028 D55 -0.00648 -0.00004 0.00000 0.00097 0.00101 -0.00547 D56 3.11854 0.00018 0.00000 0.00516 0.00527 3.12381 D57 2.27804 -0.00080 0.00000 0.02001 0.02000 2.29804 D58 -3.09996 -0.00062 0.00000 -0.01031 -0.01037 -3.11033 D59 0.02505 -0.00039 0.00000 -0.00612 -0.00610 0.01895 D60 -0.45011 0.00017 0.00000 0.00300 0.00276 -0.44735 D61 -1.51271 -0.00021 0.00000 0.01478 0.01487 -1.49784 D62 1.64432 -0.00042 0.00000 0.01089 0.01091 1.65523 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.159259 0.001800 NO RMS Displacement 0.027380 0.001200 NO Predicted change in Energy=-1.118389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410049 -0.984683 0.749693 2 1 0 -0.511724 -1.216532 0.162431 3 1 0 -2.087809 -1.836822 0.892918 4 6 0 -1.695399 0.230820 1.198769 5 1 0 -2.643729 0.452712 1.706553 6 1 0 -1.041969 1.100146 1.051281 7 6 0 -2.892017 -1.469759 -1.579714 8 1 0 -2.039514 -1.422727 -2.268943 9 1 0 -3.236536 -2.480599 -1.327513 10 6 0 -3.450428 -0.376829 -1.057915 11 1 0 -4.261923 -0.449615 -0.312940 12 6 0 -3.061320 0.981964 -1.403511 13 1 0 -3.898516 1.645333 -1.683246 14 6 0 -1.799583 1.411983 -1.429780 15 1 0 -0.952321 0.755143 -1.181852 16 1 0 -1.530919 2.438206 -1.709719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098006 0.000000 3 H 1.098186 1.844563 0.000000 4 C 1.326854 2.137734 2.126658 0.000000 5 H 2.122181 3.117071 2.492592 1.098368 0.000000 6 H 2.138446 2.537363 3.121641 1.097475 1.847752 7 C 2.803152 2.960571 2.625908 3.470422 3.815376 8 H 3.114526 2.878930 3.189228 3.857157 4.436994 9 H 3.144615 3.352968 2.581538 4.013601 4.261606 10 C 2.792862 3.290946 2.791785 2.922668 2.996862 11 H 3.090092 3.857217 2.846965 3.055372 2.740638 12 C 3.351221 3.712950 3.763890 3.033450 3.182293 13 H 4.362182 4.802827 4.694750 3.893659 3.806253 14 C 3.262797 3.332087 4.004090 2.883621 3.386645 15 H 2.639578 2.426669 3.508887 2.548418 3.360834 16 H 4.216572 4.230935 5.035843 3.654984 4.105051 6 7 8 9 10 6 H 0.000000 7 C 4.116944 0.000000 8 H 4.287642 1.097274 0.000000 9 H 4.826647 1.097313 1.854251 0.000000 10 C 3.525739 1.333639 2.133348 2.131732 0.000000 11 H 3.825044 2.126512 3.116408 2.491119 1.103997 12 C 3.180841 2.463871 2.752381 3.467827 1.455046 13 H 3.991832 3.275295 3.634821 4.193814 2.163552 14 C 2.612831 3.085503 2.966032 4.150601 2.462401 15 H 2.261404 2.978407 2.665873 3.963444 2.745407 16 H 3.106863 4.140251 3.934235 5.220139 3.468974 11 12 13 14 15 11 H 0.000000 12 C 2.163380 0.000000 13 H 2.529547 1.104177 0.000000 14 C 3.282681 1.333261 2.127020 0.000000 15 H 3.627660 2.132711 3.118316 1.100346 0.000000 16 H 4.212942 2.134603 2.496971 1.097123 1.856373 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 -1.813231 -0.321478 0.289898 2 1 0 -1.797025 -0.327360 1.387769 3 1 0 -1.901795 -1.316923 -0.165358 4 6 0 -1.674283 0.780055 -0.436642 5 1 0 -1.604874 0.746169 -1.532290 6 1 0 -1.565820 1.782331 -0.002901 7 6 0 0.641813 -1.671250 0.382278 8 1 0 0.852556 -1.452335 1.436638 9 1 0 0.262811 -2.680796 0.179128 10 6 0 0.802819 -0.764225 -0.582075 11 1 0 0.518951 -0.983469 -1.626182 12 6 0 1.350824 0.566369 -0.366737 13 1 0 2.169756 0.845384 -1.052818 14 6 0 0.946448 1.391499 0.599299 15 1 0 0.151698 1.116587 1.308916 16 1 0 1.387409 2.384590 0.750968 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9706018 3.0482611 2.1238176 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0712004182 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000656 -0.005049 -0.006272 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.862506968409E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999158 -0.000716422 0.001056127 2 1 0.001551275 0.000141402 0.002300401 3 1 0.000358496 -0.000867370 0.001084401 4 6 0.000112768 -0.000474309 0.002938041 5 1 0.000940568 0.000266065 0.002486715 6 1 0.001110083 -0.000255435 0.001257190 7 6 0.000215354 -0.000690288 0.000432918 8 1 -0.001033383 -0.000220240 -0.001951899 9 1 0.000118479 -0.000035362 0.000155739 10 6 -0.002354227 0.001105746 -0.002254510 11 1 -0.001614835 -0.000062987 -0.001634607 12 6 -0.000380177 -0.000834984 -0.004386329 13 1 -0.000198622 0.000526998 0.002251470 14 6 0.000746414 0.000675157 -0.003268585 15 1 -0.000163054 0.001112997 -0.001139643 16 1 -0.000408298 0.000329031 0.000672573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386329 RMS 0.001403513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977145 RMS 0.000691637 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00010 0.00173 0.00331 0.00624 0.01003 Eigenvalues --- 0.01337 0.01434 0.01574 0.01714 0.01806 Eigenvalues --- 0.01914 0.02185 0.02313 0.02438 0.02618 Eigenvalues --- 0.03147 0.03815 0.04159 0.04327 0.04698 Eigenvalues --- 0.05978 0.06340 0.07522 0.07998 0.08705 Eigenvalues --- 0.09675 0.10511 0.11248 0.26340 0.28770 Eigenvalues --- 0.29300 0.30765 0.32120 0.33830 0.35249 Eigenvalues --- 0.35449 0.36578 0.37063 0.41005 0.60809 Eigenvalues --- 0.70345 0.77240 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 -0.55576 -0.21308 0.20651 0.20520 0.20237 D50 R10 A10 A12 D18 1 0.20106 0.16348 -0.14802 0.14341 0.13855 RFO step: Lambda0=1.117733262D-04 Lambda=-4.39120378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.03947311 RMS(Int)= 0.00126128 Iteration 2 RMS(Cart)= 0.00121296 RMS(Int)= 0.00042212 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00042212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 -0.00002 0.00000 -0.00043 -0.00034 2.07459 R2 2.07527 0.00061 0.00000 0.00040 0.00039 2.07566 R3 2.50739 0.00054 0.00000 0.00037 0.00036 2.50775 R4 5.44039 0.00265 0.00000 0.02673 0.02658 5.46697 R5 5.27571 0.00298 0.00000 0.00199 0.00236 5.27806 R6 2.07561 0.00009 0.00000 0.00068 0.00124 2.07686 R7 2.07393 0.00028 0.00000 0.00002 0.00017 2.07410 R8 5.44925 0.00242 0.00000 -0.06744 -0.06748 5.38177 R9 6.01366 0.00285 0.00000 -0.20759 -0.20835 5.80531 R10 4.27343 0.00174 0.00000 0.09397 0.09467 4.36811 R11 2.07355 0.00026 0.00000 0.00055 0.00051 2.07406 R12 2.07362 0.00003 0.00000 0.00005 0.00005 2.07367 R13 2.52021 0.00056 0.00000 0.00023 0.00014 2.52035 R14 2.08625 0.00009 0.00000 0.00000 0.00000 2.08625 R15 2.74964 0.00075 0.00000 -0.00209 -0.00202 2.74762 R16 2.08659 -0.00010 0.00000 -0.00011 -0.00011 2.08648 R17 2.51950 0.00123 0.00000 0.00166 0.00136 2.52086 R18 2.07935 -0.00034 0.00000 -0.00029 -0.00038 2.07897 R19 2.07326 0.00004 0.00000 -0.00004 -0.00004 2.07322 A1 1.99417 -0.00009 0.00000 0.00296 0.00348 1.99764 A2 2.15364 0.00011 0.00000 -0.00176 -0.00132 2.15232 A3 2.13408 -0.00004 0.00000 -0.00104 -0.00200 2.13208 A4 1.60345 0.00000 0.00000 -0.05462 -0.05475 1.54870 A5 1.37382 0.00084 0.00000 0.04324 0.04293 1.41676 A6 2.12612 -0.00008 0.00000 0.00097 0.00063 2.12674 A7 2.15569 0.00010 0.00000 -0.00115 -0.00227 2.15343 A8 1.64536 0.00014 0.00000 0.02740 0.02788 1.67324 A9 2.00002 -0.00003 0.00000 0.00032 0.00178 2.00181 A10 1.88333 -0.00039 0.00000 -0.06715 -0.06702 1.81630 A11 1.13134 0.00014 0.00000 0.03768 0.03771 1.16905 A12 1.26094 0.00038 0.00000 0.06415 0.06447 1.32541 A13 1.60627 0.00020 0.00000 -0.03967 -0.03944 1.56683 A14 2.01283 -0.00001 0.00000 -0.00037 -0.00038 2.01245 A15 2.13642 0.00001 0.00000 0.00069 0.00070 2.13713 A16 2.13358 0.00000 0.00000 -0.00023 -0.00024 2.13334 A17 1.45543 0.00063 0.00000 0.04626 0.04584 1.50127 A18 1.20303 -0.00004 0.00000 -0.01522 -0.01526 1.18777 A19 1.42301 0.00074 0.00000 0.04412 0.04433 1.46735 A20 2.12212 -0.00083 0.00000 -0.03381 -0.03389 2.08823 A21 2.11503 -0.00011 0.00000 -0.00239 -0.00239 2.11264 A22 2.16566 0.00018 0.00000 0.00218 0.00156 2.16722 A23 2.00249 -0.00007 0.00000 0.00021 0.00083 2.00332 A24 1.21072 0.00071 0.00000 0.03989 0.04013 1.25086 A25 2.03421 -0.00022 0.00000 -0.05343 -0.05345 1.98076 A26 1.51949 -0.00057 0.00000 0.00576 0.00529 1.52478 A27 2.00254 -0.00041 0.00000 0.00150 0.00253 2.00506 A28 2.16391 0.00056 0.00000 0.00059 -0.00048 2.16343 A29 2.11621 -0.00014 0.00000 -0.00192 -0.00188 2.11433 A30 1.45465 0.00038 0.00000 -0.00070 -0.00063 1.45403 A31 1.07274 -0.00010 0.00000 0.03591 0.03602 1.10875 A32 2.22293 -0.00050 0.00000 -0.04131 -0.04180 2.18113 A33 2.13142 0.00010 0.00000 0.00016 -0.00053 2.13089 A34 2.13940 0.00008 0.00000 -0.00084 -0.00126 2.13814 A35 2.01230 -0.00019 0.00000 0.00072 0.00183 2.01413 A36 1.67187 0.00062 0.00000 -0.03882 -0.03863 1.63324 D1 1.25112 -0.00052 0.00000 0.01233 0.01230 1.26342 D2 -1.83679 -0.00016 0.00000 0.00908 0.00913 -1.82766 D3 -1.81527 0.00033 0.00000 -0.05205 -0.05187 -1.86715 D4 1.27331 -0.00002 0.00000 -0.04887 -0.04873 1.22458 D5 3.04484 0.00004 0.00000 0.00496 0.00523 3.05007 D6 -0.03782 0.00020 0.00000 0.00175 0.00191 -0.03591 D7 1.05247 0.00044 0.00000 0.06770 0.06761 1.12008 D8 -0.03886 0.00042 0.00000 0.00134 0.00166 -0.03720 D9 -3.12152 0.00058 0.00000 -0.00187 -0.00166 -3.12318 D10 -2.03123 0.00083 0.00000 0.06408 0.06404 -1.96719 D11 -0.26263 -0.00015 0.00000 -0.03783 -0.03803 -0.30066 D12 1.85445 0.00000 0.00000 -0.02923 -0.02867 1.82577 D13 -2.19131 -0.00056 0.00000 -0.05135 -0.05077 -2.24208 D14 -0.20347 -0.00029 0.00000 -0.02804 -0.02796 -0.23144 D15 -1.58385 0.00030 0.00000 0.00949 0.00928 -1.57457 D16 1.50371 0.00015 0.00000 0.01238 0.01221 1.51592 D17 0.28390 0.00014 0.00000 -0.00486 -0.00409 0.27981 D18 0.92408 0.00057 0.00000 0.06754 0.06718 0.99127 D19 -2.16244 0.00072 0.00000 0.06451 0.06410 -2.09834 D20 -0.43250 0.00033 0.00000 0.00036 0.00039 -0.43211 D21 1.49334 -0.00062 0.00000 0.01788 0.01699 1.51033 D22 -0.81544 -0.00050 0.00000 0.04051 0.03949 -0.77595 D23 -2.58427 -0.00039 0.00000 -0.00107 -0.00120 -2.58548 D24 -0.69586 -0.00047 0.00000 0.02608 0.02562 -0.67024 D25 -3.00464 -0.00035 0.00000 0.04871 0.04811 -2.95653 D26 1.50971 -0.00024 0.00000 0.00713 0.00742 1.51713 D27 -2.60441 -0.00061 0.00000 -0.00680 -0.00652 -2.61093 D28 1.37000 -0.00049 0.00000 0.01583 0.01597 1.38597 D29 -0.39884 -0.00038 0.00000 -0.02576 -0.02472 -0.42356 D30 1.62086 0.00025 0.00000 -0.01085 -0.01077 1.61009 D31 -2.77454 0.00012 0.00000 0.01933 0.01840 -2.75614 D32 -0.61533 -0.00043 0.00000 0.00587 0.00575 -0.60958 D33 1.61214 -0.00045 0.00000 -0.01826 -0.01815 1.59399 D34 -1.66866 0.00012 0.00000 0.01379 0.01355 -1.65512 D35 1.44498 -0.00002 0.00000 0.01760 0.01728 1.46226 D36 -1.92714 0.00078 0.00000 0.04058 0.04070 -1.88644 D37 -3.06710 -0.00027 0.00000 -0.00843 -0.00845 -3.07555 D38 0.07388 -0.00027 0.00000 -0.00930 -0.00940 0.06448 D39 1.18458 0.00063 0.00000 0.04465 0.04469 1.22927 D40 0.04462 -0.00043 0.00000 -0.00437 -0.00447 0.04016 D41 -3.09758 -0.00043 0.00000 -0.00524 -0.00541 -3.10299 D42 -0.61882 0.00066 0.00000 0.01792 0.01837 -0.60045 D43 -2.54978 0.00057 0.00000 0.06436 0.06421 -2.48557 D44 0.62639 0.00012 0.00000 0.05883 0.05858 0.68496 D45 -2.09594 0.00113 0.00000 0.05795 0.05845 -2.03749 D46 2.25628 0.00104 0.00000 0.10440 0.10428 2.36057 D47 -0.85074 0.00059 0.00000 0.09886 0.09866 -0.75208 D48 1.04508 0.00113 0.00000 0.05713 0.05755 1.10263 D49 -0.88589 0.00104 0.00000 0.10357 0.10339 -0.78250 D50 2.29028 0.00059 0.00000 0.09804 0.09776 2.38804 D51 0.21241 0.00006 0.00000 0.00540 0.00509 0.21750 D52 1.08722 0.00020 0.00000 0.05352 0.05339 1.14062 D53 -2.06668 0.00037 0.00000 0.05790 0.05793 -2.00875 D54 -0.88028 -0.00016 0.00000 -0.04967 -0.04992 -0.93021 D55 -0.00547 -0.00002 0.00000 -0.00154 -0.00162 -0.00709 D56 3.12381 0.00015 0.00000 0.00283 0.00291 3.12672 D57 2.29804 -0.00063 0.00000 -0.05562 -0.05597 2.24207 D58 -3.11033 -0.00049 0.00000 -0.00749 -0.00767 -3.11800 D59 0.01895 -0.00032 0.00000 -0.00312 -0.00314 0.01581 D60 -0.44735 0.00012 0.00000 0.00239 0.00239 -0.44496 D61 -1.49784 -0.00026 0.00000 -0.03356 -0.03326 -1.53109 D62 1.65523 -0.00042 0.00000 -0.03762 -0.03747 1.61776 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.165916 0.001800 NO RMS Displacement 0.039627 0.001200 NO Predicted change in Energy=-5.001236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395014 -0.985278 0.761747 2 1 0 -0.470047 -1.246278 0.231147 3 1 0 -2.099069 -1.819222 0.885481 4 6 0 -1.677927 0.244734 1.171726 5 1 0 -2.646845 0.496478 1.625244 6 1 0 -0.996797 1.095749 1.043309 7 6 0 -2.882835 -1.465038 -1.575359 8 1 0 -1.997192 -1.404818 -2.220813 9 1 0 -3.232213 -2.481004 -1.351960 10 6 0 -3.477205 -0.381892 -1.073052 11 1 0 -4.329138 -0.471295 -0.376612 12 6 0 -3.079180 0.983106 -1.377037 13 1 0 -3.913456 1.672569 -1.595447 14 6 0 -1.811605 1.395365 -1.429962 15 1 0 -0.967678 0.716574 -1.236695 16 1 0 -1.537553 2.428990 -1.675207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097826 0.000000 3 H 1.098393 1.846654 0.000000 4 C 1.327047 2.137002 2.125844 0.000000 5 H 2.123278 3.117556 2.491942 1.099026 0.000000 6 H 2.137411 2.534198 3.120412 1.097568 1.849442 7 C 2.811733 3.022063 2.606812 3.452767 3.761263 8 H 3.071530 2.892994 3.135469 3.785799 4.339255 9 H 3.174941 3.414724 2.593860 4.026716 4.251094 10 C 2.840085 3.389852 2.793032 2.944332 2.956659 11 H 3.188906 3.982782 2.895340 3.152613 2.788211 12 C 3.359367 3.789985 3.732646 3.000816 3.072037 13 H 4.354660 4.869618 4.651839 3.833216 3.655180 14 C 3.262606 3.396666 3.972088 2.847911 3.292401 15 H 2.659453 2.500997 3.494845 2.554912 3.325468 16 H 4.197176 4.275670 4.991966 3.591059 3.982224 6 7 8 9 10 6 H 0.000000 7 C 4.119732 0.000000 8 H 4.231798 1.097543 0.000000 9 H 4.850522 1.097341 1.854281 0.000000 10 C 3.579781 1.333714 2.134051 2.131685 0.000000 11 H 3.946683 2.125162 3.116170 2.488670 1.103998 12 C 3.194853 2.463999 2.754059 3.467579 1.453977 13 H 3.975255 3.302599 3.678786 4.216105 2.164260 14 C 2.621212 3.057871 2.915633 4.129218 2.461757 15 H 2.311502 2.922661 2.555131 3.919937 2.744291 16 H 3.075757 4.121068 3.899620 5.204267 3.467837 11 12 13 14 15 11 H 0.000000 12 C 2.162990 0.000000 13 H 2.500900 1.104119 0.000000 14 C 3.306348 1.333981 2.126500 0.000000 15 H 3.667450 2.132880 3.117729 1.100146 0.000000 16 H 4.229769 2.134502 2.494683 1.097101 1.857261 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 -1.828820 -0.361182 0.252842 2 1 0 -1.907128 -0.378968 1.347727 3 1 0 -1.846937 -1.352180 -0.220510 4 6 0 -1.665047 0.753591 -0.448237 5 1 0 -1.504863 0.736799 -1.535396 6 1 0 -1.627054 1.752259 0.005494 7 6 0 0.667663 -1.646327 0.400563 8 1 0 0.799355 -1.394644 1.460711 9 1 0 0.344124 -2.675425 0.199472 10 6 0 0.858877 -0.757305 -0.575076 11 1 0 0.660242 -1.017509 -1.629424 12 6 0 1.330632 0.601262 -0.361086 13 1 0 2.114121 0.936921 -1.062909 14 6 0 0.896213 1.395160 0.618971 15 1 0 0.132147 1.068887 1.340130 16 1 0 1.278886 2.412669 0.766844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9781255 3.0470483 2.1312684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0931293776 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.000869 0.009921 -0.011513 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857348894426E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000943863 -0.000595990 0.001276385 2 1 0.001284547 0.000066232 0.002191475 3 1 0.000535216 -0.000878274 0.000899596 4 6 0.000320078 -0.000445414 0.002691886 5 1 0.001196048 0.000237831 0.002128230 6 1 0.000889405 -0.000182619 0.001213664 7 6 0.000277978 -0.001090193 0.000229173 8 1 -0.000909046 -0.000185547 -0.001724734 9 1 0.000109020 -0.000046561 0.000151588 10 6 -0.002736873 0.001292586 -0.002072502 11 1 -0.001436243 -0.000034543 -0.001590296 12 6 -0.000434966 -0.000456913 -0.004085097 13 1 -0.000096901 0.000315571 0.002009493 14 6 0.000343193 0.000747725 -0.002908371 15 1 -0.000043049 0.001026169 -0.001002567 16 1 -0.000242268 0.000229941 0.000592075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085097 RMS 0.001316492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002943740 RMS 0.000670308 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00172 0.00328 0.00579 0.01001 Eigenvalues --- 0.01335 0.01442 0.01589 0.01716 0.01814 Eigenvalues --- 0.01918 0.02188 0.02329 0.02444 0.02622 Eigenvalues --- 0.03165 0.03838 0.04220 0.04373 0.04802 Eigenvalues --- 0.06038 0.06385 0.07680 0.08080 0.08735 Eigenvalues --- 0.09679 0.10627 0.11277 0.26632 0.28836 Eigenvalues --- 0.29352 0.30898 0.32374 0.33896 0.35260 Eigenvalues --- 0.35462 0.36593 0.37083 0.41141 0.60967 Eigenvalues --- 0.70553 0.77372 Eigenvectors required to have negative eigenvalues: R9 D46 D47 D49 D50 1 0.53989 -0.21168 -0.21023 -0.20808 -0.20664 R8 R10 A10 A12 D18 1 0.20032 -0.17646 0.15050 -0.14747 -0.14231 RFO step: Lambda0=2.754357324D-04 Lambda=-4.26672883D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02500321 RMS(Int)= 0.00292875 Iteration 2 RMS(Cart)= 0.00257462 RMS(Int)= 0.00012111 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00012104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07459 -0.00014 0.00000 0.00007 0.00011 2.07470 R2 2.07566 0.00061 0.00000 -0.00058 -0.00055 2.07511 R3 2.50775 0.00048 0.00000 -0.00119 -0.00109 2.50666 R4 5.46697 0.00249 0.00000 0.04738 0.04737 5.51433 R5 5.27806 0.00294 0.00000 0.08380 0.08384 5.36191 R6 2.07686 -0.00012 0.00000 -0.00171 -0.00149 2.07536 R7 2.07410 0.00019 0.00000 -0.00007 -0.00011 2.07399 R8 5.38177 0.00225 0.00000 0.11586 0.11580 5.49758 R9 5.80531 0.00265 0.00000 0.23834 0.23803 6.04334 R10 4.36811 0.00159 0.00000 -0.00302 -0.00272 4.36539 R11 2.07406 0.00024 0.00000 0.00037 0.00033 2.07438 R12 2.07367 0.00004 0.00000 0.00013 0.00013 2.07381 R13 2.52035 0.00098 0.00000 -0.00002 -0.00006 2.52030 R14 2.08625 0.00011 0.00000 0.00039 0.00039 2.08665 R15 2.74762 0.00094 0.00000 0.00090 0.00088 2.74849 R16 2.08648 -0.00013 0.00000 0.00027 0.00027 2.08675 R17 2.52086 0.00117 0.00000 -0.00048 -0.00053 2.52032 R18 2.07897 -0.00026 0.00000 -0.00005 0.00007 2.07904 R19 2.07322 0.00002 0.00000 0.00015 0.00015 2.07337 A1 1.99764 -0.00015 0.00000 -0.00106 -0.00103 1.99661 A2 2.15232 0.00017 0.00000 -0.00258 -0.00252 2.14980 A3 2.13208 -0.00003 0.00000 0.00381 0.00371 2.13579 A4 1.54870 0.00007 0.00000 0.02684 0.02692 1.57562 A5 1.41676 0.00083 0.00000 -0.01348 -0.01346 1.40329 A6 2.12674 -0.00014 0.00000 0.00257 0.00263 2.12938 A7 2.15343 0.00021 0.00000 -0.00141 -0.00171 2.15171 A8 1.67324 0.00021 0.00000 -0.01908 -0.01902 1.65422 A9 2.00181 -0.00008 0.00000 -0.00097 -0.00073 2.00108 A10 1.81630 -0.00041 0.00000 0.03793 0.03807 1.85437 A11 1.16905 0.00015 0.00000 -0.01402 -0.01417 1.15489 A12 1.32541 0.00045 0.00000 -0.03914 -0.03917 1.28624 A13 1.56683 0.00017 0.00000 0.02426 0.02433 1.59116 A14 2.01245 -0.00002 0.00000 -0.00088 -0.00085 2.01161 A15 2.13713 0.00000 0.00000 0.00191 0.00184 2.13897 A16 2.13334 0.00001 0.00000 -0.00093 -0.00090 2.13244 A17 1.50127 0.00063 0.00000 -0.01908 -0.01925 1.48202 A18 1.18777 -0.00009 0.00000 0.00105 0.00110 1.18888 A19 1.46735 0.00076 0.00000 -0.00678 -0.00679 1.46056 A20 2.08823 -0.00085 0.00000 0.00901 0.00892 2.09715 A21 2.11264 -0.00013 0.00000 -0.00080 -0.00079 2.11185 A22 2.16722 0.00019 0.00000 0.00320 0.00310 2.17032 A23 2.00332 -0.00007 0.00000 -0.00239 -0.00231 2.00101 A24 1.25086 0.00067 0.00000 -0.01412 -0.01393 1.23693 A25 1.98076 -0.00012 0.00000 0.02936 0.02940 2.01016 A26 1.52478 -0.00064 0.00000 -0.01829 -0.01834 1.50644 A27 2.00506 -0.00043 0.00000 -0.00267 -0.00252 2.00254 A28 2.16343 0.00056 0.00000 0.00387 0.00352 2.16695 A29 2.11433 -0.00013 0.00000 -0.00095 -0.00080 2.11353 A30 1.45403 0.00041 0.00000 0.01602 0.01598 1.47001 A31 1.10875 -0.00012 0.00000 -0.03092 -0.03098 1.07778 A32 2.18113 -0.00047 0.00000 0.01095 0.01087 2.19199 A33 2.13089 0.00012 0.00000 0.00221 0.00213 2.13302 A34 2.13814 0.00010 0.00000 -0.00128 -0.00148 2.13666 A35 2.01413 -0.00022 0.00000 -0.00091 -0.00063 2.01350 A36 1.63324 0.00058 0.00000 0.04404 0.04422 1.67746 D1 1.26342 -0.00058 0.00000 -0.00994 -0.00996 1.25345 D2 -1.82766 -0.00022 0.00000 -0.01368 -0.01373 -1.84138 D3 -1.86715 0.00030 0.00000 0.03228 0.03238 -1.83477 D4 1.22458 -0.00005 0.00000 0.03577 0.03591 1.26049 D5 3.05007 0.00002 0.00000 0.01637 0.01650 3.06657 D6 -0.03591 0.00015 0.00000 0.01196 0.01208 -0.02383 D7 1.12008 0.00043 0.00000 -0.01764 -0.01772 1.10236 D8 -0.03720 0.00041 0.00000 0.01250 0.01260 -0.02460 D9 -3.12318 0.00054 0.00000 0.00809 0.00818 -3.11501 D10 -1.96719 0.00082 0.00000 -0.02151 -0.02162 -1.98882 D11 -0.30066 -0.00020 0.00000 0.02593 0.02598 -0.27468 D12 1.82577 0.00006 0.00000 0.01649 0.01657 1.84234 D13 -2.24208 -0.00049 0.00000 0.01905 0.01913 -2.22295 D14 -0.23144 -0.00025 0.00000 0.01372 0.01382 -0.21761 D15 -1.57457 0.00025 0.00000 -0.00335 -0.00352 -1.57809 D16 1.51592 0.00014 0.00000 0.00068 0.00050 1.51643 D17 0.27981 0.00015 0.00000 0.00112 0.00136 0.28117 D18 0.99127 0.00056 0.00000 -0.02595 -0.02593 0.96533 D19 -2.09834 0.00068 0.00000 -0.03017 -0.03016 -2.12850 D20 -0.43211 0.00029 0.00000 0.00849 0.00863 -0.42347 D21 1.51033 -0.00065 0.00000 -0.01957 -0.01979 1.49054 D22 -0.77595 -0.00056 0.00000 -0.02835 -0.02853 -0.80448 D23 -2.58548 -0.00037 0.00000 -0.00494 -0.00493 -2.59041 D24 -0.67024 -0.00046 0.00000 -0.02653 -0.02668 -0.69692 D25 -2.95653 -0.00037 0.00000 -0.03531 -0.03542 -2.99194 D26 1.51713 -0.00018 0.00000 -0.01190 -0.01182 1.50531 D27 -2.61093 -0.00053 0.00000 -0.01041 -0.01036 -2.62129 D28 1.38597 -0.00044 0.00000 -0.01920 -0.01910 1.36687 D29 -0.42356 -0.00025 0.00000 0.00421 0.00450 -0.41906 D30 1.61009 0.00027 0.00000 0.00501 0.00517 1.61526 D31 -2.75614 0.00005 0.00000 -0.00852 -0.00853 -2.76466 D32 -0.60958 -0.00042 0.00000 -0.01184 -0.01198 -0.62156 D33 1.59399 -0.00038 0.00000 0.00299 0.00282 1.59682 D34 -1.65512 0.00009 0.00000 -0.00135 -0.00135 -1.65646 D35 1.46226 -0.00010 0.00000 0.00349 0.00347 1.46573 D36 -1.88644 0.00084 0.00000 -0.02002 -0.01997 -1.90641 D37 -3.07555 -0.00021 0.00000 -0.01227 -0.01225 -3.08779 D38 0.06448 -0.00027 0.00000 -0.00896 -0.00894 0.05554 D39 1.22927 0.00064 0.00000 -0.01484 -0.01482 1.21445 D40 0.04016 -0.00041 0.00000 -0.00709 -0.00710 0.03306 D41 -3.10299 -0.00048 0.00000 -0.00378 -0.00379 -3.10679 D42 -0.60045 0.00066 0.00000 0.00446 0.00467 -0.59578 D43 -2.48557 0.00046 0.00000 -0.02359 -0.02356 -2.50913 D44 0.68496 0.00004 0.00000 -0.03311 -0.03314 0.65182 D45 -2.03749 0.00120 0.00000 -0.00393 -0.00375 -2.04124 D46 2.36057 0.00099 0.00000 -0.03197 -0.03198 2.32859 D47 -0.75208 0.00058 0.00000 -0.04149 -0.04156 -0.79364 D48 1.10263 0.00113 0.00000 -0.00080 -0.00063 1.10199 D49 -0.78250 0.00093 0.00000 -0.02885 -0.02887 -0.81136 D50 2.38804 0.00052 0.00000 -0.03837 -0.03845 2.34959 D51 0.21750 0.00004 0.00000 -0.00377 -0.00382 0.21368 D52 1.14062 0.00016 0.00000 -0.03238 -0.03250 1.10811 D53 -2.00875 0.00030 0.00000 -0.02827 -0.02833 -2.03708 D54 -0.93021 -0.00011 0.00000 0.02922 0.02931 -0.90089 D55 -0.00709 0.00001 0.00000 0.00061 0.00063 -0.00646 D56 3.12672 0.00014 0.00000 0.00472 0.00481 3.13153 D57 2.24207 -0.00055 0.00000 0.01915 0.01917 2.26124 D58 -3.11800 -0.00043 0.00000 -0.00946 -0.00951 -3.12752 D59 0.01581 -0.00029 0.00000 -0.00535 -0.00534 0.01047 D60 -0.44496 0.00012 0.00000 0.00293 0.00265 -0.44231 D61 -1.53109 -0.00026 0.00000 0.01122 0.01126 -1.51984 D62 1.61776 -0.00039 0.00000 0.00739 0.00736 1.62512 Item Value Threshold Converged? Maximum Force 0.002944 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.158008 0.001800 NO RMS Displacement 0.026881 0.001200 NO Predicted change in Energy=-9.919216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389875 -0.989966 0.776711 2 1 0 -0.477097 -1.235955 0.218428 3 1 0 -2.082720 -1.831895 0.906883 4 6 0 -1.666900 0.231736 1.212855 5 1 0 -2.617042 0.471173 1.708858 6 1 0 -0.996542 1.088838 1.069596 7 6 0 -2.893413 -1.468320 -1.586985 8 1 0 -2.020586 -1.421551 -2.251038 9 1 0 -3.242830 -2.479715 -1.343473 10 6 0 -3.476733 -0.376554 -1.090501 11 1 0 -4.322291 -0.454582 -0.384657 12 6 0 -3.079846 0.984898 -1.413496 13 1 0 -3.915375 1.663868 -1.659029 14 6 0 -1.815838 1.409345 -1.443167 15 1 0 -0.968764 0.745536 -1.214648 16 1 0 -1.547901 2.441885 -1.699826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097886 0.000000 3 H 1.098100 1.845843 0.000000 4 C 1.326469 2.135095 2.127227 0.000000 5 H 2.123621 3.116895 2.496555 1.098235 0.000000 6 H 2.135865 2.529619 3.120407 1.097510 1.848294 7 C 2.841920 3.025242 2.647411 3.497660 3.834135 8 H 3.122712 2.918060 3.185076 3.854479 4.429328 9 H 3.185589 3.411122 2.613356 4.046027 4.291395 10 C 2.866659 3.383738 2.837399 2.991815 3.048626 11 H 3.199136 3.969858 2.929291 3.173984 2.854417 12 C 3.398985 3.790734 3.783219 3.075937 3.197999 13 H 4.399297 4.873969 4.707747 3.918464 3.801428 14 C 3.296361 3.398638 4.012430 2.909192 3.384872 15 H 2.674848 2.494344 3.519225 2.577626 3.367341 16 H 4.235069 4.284020 5.034496 3.658228 4.079938 6 7 8 9 10 6 H 0.000000 7 C 4.146637 0.000000 8 H 4.286879 1.097716 0.000000 9 H 4.858321 1.097410 1.853987 0.000000 10 C 3.600658 1.333684 2.135235 2.131195 0.000000 11 H 3.944312 2.124841 3.117091 2.487112 1.104206 12 C 3.242947 2.466401 2.759439 3.469151 1.454441 13 H 4.036786 3.295482 3.668857 4.209652 2.163089 14 C 2.662320 3.076168 2.951025 4.143794 2.464220 15 H 2.310064 2.957037 2.622347 3.948445 2.750347 16 H 3.131202 4.136767 3.931082 5.217463 3.469188 11 12 13 14 15 11 H 0.000000 12 C 2.162009 0.000000 13 H 2.505480 1.104262 0.000000 14 C 3.298025 1.333698 2.125896 0.000000 15 H 3.657227 2.133894 3.118225 1.100181 0.000000 16 H 4.220951 2.133460 2.492370 1.097180 1.856986 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 -1.841651 -0.373711 0.269184 2 1 0 -1.874597 -0.384676 1.366520 3 1 0 -1.871106 -1.368234 -0.195446 4 6 0 -1.720291 0.739239 -0.442247 5 1 0 -1.619800 0.722988 -1.535753 6 1 0 -1.664976 1.738719 0.007762 7 6 0 0.695041 -1.649125 0.391729 8 1 0 0.854271 -1.414725 1.452240 9 1 0 0.360961 -2.673528 0.183647 10 6 0 0.871574 -0.749105 -0.576523 11 1 0 0.655613 -0.997834 -1.630452 12 6 0 1.351662 0.606523 -0.359297 13 1 0 2.145209 0.932663 -1.054503 14 6 0 0.908427 1.412086 0.606809 15 1 0 0.128087 1.101459 1.317427 16 1 0 1.297765 2.427730 0.750634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9689302 2.9601237 2.0805753 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5762696486 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000608 -0.004401 -0.003852 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.847286838332E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100271 -0.000849053 0.000826566 2 1 0.001209966 0.000000509 0.001712131 3 1 0.000331621 -0.000808491 0.000936452 4 6 0.000245832 -0.000125781 0.002559866 5 1 0.000674128 0.000280238 0.001949569 6 1 0.000968992 -0.000085886 0.001137149 7 6 0.000284309 -0.000537826 0.000208546 8 1 -0.000878926 -0.000069537 -0.001293321 9 1 0.000093547 -0.000027271 0.000118329 10 6 -0.002134477 0.001205363 -0.002064799 11 1 -0.001234707 -0.000056992 -0.001369023 12 6 -0.000363467 -0.000732954 -0.003406499 13 1 -0.000119877 0.000302987 0.001643388 14 6 0.000325236 0.000440831 -0.002511018 15 1 -0.000299483 0.000853774 -0.000950371 16 1 -0.000202966 0.000210089 0.000503036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406499 RMS 0.001137985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002639320 RMS 0.000574185 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00167 0.00319 0.00499 0.01001 Eigenvalues --- 0.01329 0.01438 0.01582 0.01715 0.01810 Eigenvalues --- 0.01916 0.02187 0.02318 0.02438 0.02620 Eigenvalues --- 0.03155 0.03822 0.04191 0.04347 0.04740 Eigenvalues --- 0.06008 0.06353 0.07589 0.08065 0.08722 Eigenvalues --- 0.09673 0.10594 0.11264 0.26466 0.28769 Eigenvalues --- 0.29307 0.30836 0.32223 0.33845 0.35251 Eigenvalues --- 0.35456 0.36580 0.37072 0.41065 0.60849 Eigenvalues --- 0.70476 0.77330 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 -0.55397 -0.21024 0.20616 0.20592 0.20272 D50 R10 A10 A12 D18 1 0.20249 0.16382 -0.15111 0.14729 0.14206 RFO step: Lambda0=1.373759489D-04 Lambda=-3.83902404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.229 Iteration 1 RMS(Cart)= 0.02507583 RMS(Int)= 0.00307417 Iteration 2 RMS(Cart)= 0.00270846 RMS(Int)= 0.00014034 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00014026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07470 0.00002 0.00000 0.00141 0.00149 2.07619 R2 2.07511 0.00059 0.00000 -0.00042 -0.00040 2.07471 R3 2.50666 0.00079 0.00000 0.00033 0.00050 2.50717 R4 5.51433 0.00205 0.00000 0.03398 0.03398 5.54831 R5 5.36191 0.00264 0.00000 0.08003 0.08006 5.44196 R6 2.07536 0.00015 0.00000 -0.00006 0.00022 2.07558 R7 2.07399 0.00027 0.00000 0.00030 0.00027 2.07427 R8 5.49758 0.00191 0.00000 0.11416 0.11412 5.61170 R9 6.04334 0.00240 0.00000 0.24025 0.23993 6.28327 R10 4.36539 0.00147 0.00000 -0.00488 -0.00457 4.36082 R11 2.07438 0.00004 0.00000 -0.00018 -0.00025 2.07414 R12 2.07381 0.00002 0.00000 0.00003 0.00003 2.07383 R13 2.52030 0.00042 0.00000 -0.00104 -0.00113 2.51917 R14 2.08665 0.00007 0.00000 0.00015 0.00015 2.08680 R15 2.74849 0.00035 0.00000 -0.00065 -0.00071 2.74778 R16 2.08675 -0.00009 0.00000 0.00033 0.00033 2.08709 R17 2.52032 0.00087 0.00000 -0.00057 -0.00062 2.51971 R18 2.07904 -0.00034 0.00000 -0.00043 -0.00029 2.07875 R19 2.07337 0.00003 0.00000 0.00016 0.00016 2.07353 A1 1.99661 -0.00005 0.00000 -0.00093 -0.00087 1.99574 A2 2.14980 0.00011 0.00000 -0.00155 -0.00145 2.14835 A3 2.13579 -0.00007 0.00000 0.00259 0.00243 2.13823 A4 1.57562 -0.00003 0.00000 0.03136 0.03151 1.60713 A5 1.40329 0.00071 0.00000 -0.01563 -0.01564 1.38766 A6 2.12938 -0.00002 0.00000 0.00433 0.00442 2.13380 A7 2.15171 0.00006 0.00000 -0.00409 -0.00447 2.14724 A8 1.65422 0.00002 0.00000 -0.02278 -0.02269 1.63153 A9 2.00108 -0.00004 0.00000 -0.00015 0.00014 2.00121 A10 1.85437 -0.00038 0.00000 0.04081 0.04091 1.89528 A11 1.15489 0.00020 0.00000 -0.01525 -0.01542 1.13946 A12 1.28624 0.00035 0.00000 -0.04153 -0.04151 1.24473 A13 1.59116 0.00003 0.00000 0.02450 0.02461 1.61576 A14 2.01161 -0.00001 0.00000 0.00008 0.00012 2.01173 A15 2.13897 -0.00001 0.00000 -0.00024 -0.00033 2.13864 A16 2.13244 0.00001 0.00000 0.00022 0.00026 2.13270 A17 1.48202 0.00063 0.00000 -0.01955 -0.01978 1.46225 A18 1.18888 -0.00006 0.00000 0.00318 0.00327 1.19215 A19 1.46056 0.00065 0.00000 -0.00944 -0.00948 1.45108 A20 2.09715 -0.00067 0.00000 0.00944 0.00936 2.10652 A21 2.11185 -0.00004 0.00000 0.00083 0.00086 2.11271 A22 2.17032 0.00004 0.00000 -0.00061 -0.00076 2.16957 A23 2.00101 -0.00001 0.00000 -0.00022 -0.00011 2.00090 A24 1.23693 0.00066 0.00000 -0.01445 -0.01429 1.22264 A25 2.01016 -0.00014 0.00000 0.03142 0.03149 2.04164 A26 1.50644 -0.00053 0.00000 -0.01784 -0.01792 1.48852 A27 2.00254 -0.00035 0.00000 -0.00181 -0.00164 2.00091 A28 2.16695 0.00045 0.00000 0.00244 0.00207 2.16902 A29 2.11353 -0.00009 0.00000 -0.00050 -0.00033 2.11320 A30 1.47001 0.00041 0.00000 0.01556 0.01555 1.48556 A31 1.07778 -0.00014 0.00000 -0.03124 -0.03130 1.04648 A32 2.19199 -0.00043 0.00000 0.01211 0.01202 2.20401 A33 2.13302 0.00010 0.00000 0.00170 0.00162 2.13464 A34 2.13666 0.00006 0.00000 -0.00165 -0.00189 2.13478 A35 2.01350 -0.00016 0.00000 -0.00003 0.00027 2.01377 A36 1.67746 0.00056 0.00000 0.04391 0.04408 1.72154 D1 1.25345 -0.00040 0.00000 -0.00871 -0.00876 1.24470 D2 -1.84138 -0.00004 0.00000 -0.01149 -0.01159 -1.85297 D3 -1.83477 0.00029 0.00000 0.03665 0.03674 -1.79802 D4 1.26049 -0.00006 0.00000 0.03928 0.03944 1.29993 D5 3.06657 -0.00007 0.00000 0.01196 0.01212 3.07869 D6 -0.02383 0.00015 0.00000 0.00976 0.00986 -0.01398 D7 1.10236 0.00040 0.00000 -0.02354 -0.02360 1.07876 D8 -0.02460 0.00032 0.00000 0.00907 0.00917 -0.01544 D9 -3.11501 0.00053 0.00000 0.00687 0.00690 -3.10811 D10 -1.98882 0.00078 0.00000 -0.02644 -0.02655 -2.01537 D11 -0.27468 -0.00021 0.00000 0.02369 0.02368 -0.25100 D12 1.84234 -0.00010 0.00000 0.01459 0.01471 1.85705 D13 -2.22295 -0.00049 0.00000 0.01970 0.01983 -2.20312 D14 -0.21761 -0.00022 0.00000 0.01527 0.01542 -0.20219 D15 -1.57809 0.00036 0.00000 -0.00168 -0.00193 -1.58001 D16 1.51643 0.00017 0.00000 0.00022 0.00002 1.51645 D17 0.28117 0.00009 0.00000 0.00149 0.00177 0.28295 D18 0.96533 0.00044 0.00000 -0.03069 -0.03061 0.93472 D19 -2.12850 0.00064 0.00000 -0.03287 -0.03285 -2.16135 D20 -0.42347 0.00029 0.00000 0.00859 0.00871 -0.41476 D21 1.49054 -0.00050 0.00000 -0.01846 -0.01872 1.47183 D22 -0.80448 -0.00038 0.00000 -0.02716 -0.02740 -0.83187 D23 -2.59041 -0.00026 0.00000 -0.00313 -0.00313 -2.59354 D24 -0.69692 -0.00037 0.00000 -0.02628 -0.02644 -0.72336 D25 -2.99194 -0.00025 0.00000 -0.03499 -0.03512 -3.02706 D26 1.50531 -0.00012 0.00000 -0.01096 -0.01086 1.49445 D27 -2.62129 -0.00049 0.00000 -0.00905 -0.00896 -2.63025 D28 1.36687 -0.00037 0.00000 -0.01775 -0.01763 1.34924 D29 -0.41906 -0.00025 0.00000 0.00628 0.00663 -0.41243 D30 1.61526 0.00019 0.00000 0.00559 0.00577 1.62103 D31 -2.76466 0.00007 0.00000 -0.00833 -0.00834 -2.77301 D32 -0.62156 -0.00034 0.00000 -0.01102 -0.01115 -0.63271 D33 1.59682 -0.00035 0.00000 0.00422 0.00410 1.60092 D34 -1.65646 0.00017 0.00000 -0.00092 -0.00097 -1.65743 D35 1.46573 0.00005 0.00000 0.00268 0.00258 1.46830 D36 -1.90641 0.00066 0.00000 -0.02010 -0.02005 -1.92646 D37 -3.08779 -0.00019 0.00000 -0.00937 -0.00932 -3.09711 D38 0.05554 -0.00019 0.00000 -0.00666 -0.00664 0.04890 D39 1.21445 0.00053 0.00000 -0.01626 -0.01627 1.19818 D40 0.03306 -0.00032 0.00000 -0.00553 -0.00553 0.02753 D41 -3.10679 -0.00032 0.00000 -0.00282 -0.00286 -3.10965 D42 -0.59578 0.00046 0.00000 0.00274 0.00300 -0.59278 D43 -2.50913 0.00031 0.00000 -0.02753 -0.02749 -2.53662 D44 0.65182 0.00004 0.00000 -0.03473 -0.03475 0.61708 D45 -2.04124 0.00094 0.00000 -0.00693 -0.00669 -2.04793 D46 2.32859 0.00078 0.00000 -0.03720 -0.03717 2.29141 D47 -0.79364 0.00051 0.00000 -0.04440 -0.04443 -0.83808 D48 1.10199 0.00093 0.00000 -0.00438 -0.00417 1.09783 D49 -0.81136 0.00078 0.00000 -0.03465 -0.03465 -0.84602 D50 2.34959 0.00050 0.00000 -0.04185 -0.04191 2.30768 D51 0.21368 0.00006 0.00000 -0.00415 -0.00421 0.20947 D52 1.10811 0.00017 0.00000 -0.03332 -0.03344 1.07467 D53 -2.03708 0.00027 0.00000 -0.03003 -0.03009 -2.06717 D54 -0.90089 -0.00018 0.00000 0.02930 0.02939 -0.87151 D55 -0.00646 -0.00007 0.00000 0.00012 0.00015 -0.00631 D56 3.13153 0.00003 0.00000 0.00342 0.00351 3.13504 D57 2.26124 -0.00047 0.00000 0.02167 0.02169 2.28293 D58 -3.12752 -0.00036 0.00000 -0.00750 -0.00754 -3.13505 D59 0.01047 -0.00026 0.00000 -0.00421 -0.00419 0.00629 D60 -0.44231 0.00006 0.00000 0.00210 0.00183 -0.44047 D61 -1.51984 -0.00032 0.00000 0.01151 0.01153 -1.50831 D62 1.62512 -0.00041 0.00000 0.00844 0.00840 1.63352 Item Value Threshold Converged? Maximum Force 0.002639 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.162658 0.001800 NO RMS Displacement 0.027086 0.001200 NO Predicted change in Energy=-7.882788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386520 -0.993262 0.790457 2 1 0 -0.488957 -1.222541 0.199783 3 1 0 -2.066675 -1.843881 0.928995 4 6 0 -1.657431 0.219442 1.255409 5 1 0 -2.586851 0.446302 1.794933 6 1 0 -0.998331 1.082504 1.095540 7 6 0 -2.903457 -1.469324 -1.599121 8 1 0 -2.044607 -1.431282 -2.281487 9 1 0 -3.249944 -2.477359 -1.338054 10 6 0 -3.476021 -0.371382 -1.105342 11 1 0 -4.312728 -0.438854 -0.387832 12 6 0 -3.079796 0.984820 -1.448889 13 1 0 -3.915040 1.652744 -1.724627 14 6 0 -1.819436 1.419936 -1.455862 15 1 0 -0.971891 0.770730 -1.190796 16 1 0 -1.556069 2.450147 -1.726597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098674 0.000000 3 H 1.097887 1.845808 0.000000 4 C 1.326735 2.135179 2.128692 0.000000 5 H 2.126525 3.119406 2.503072 1.098350 0.000000 6 H 2.133676 2.524891 3.119748 1.097655 1.848593 7 C 2.870160 3.021054 2.689213 3.543000 3.910174 8 H 3.172032 2.936039 3.236962 3.922299 4.520681 9 H 3.194597 3.400377 2.634565 4.066311 4.336254 10 C 2.889083 3.369031 2.879763 3.038007 3.141787 11 H 3.202877 3.947237 2.958528 3.191268 2.920037 12 C 3.434336 3.781932 3.831749 3.149945 3.324963 13 H 4.440767 4.869154 4.762831 4.003969 3.950556 14 C 3.325191 3.390284 4.049837 2.969583 3.479161 15 H 2.684950 2.477916 3.539528 2.599577 3.409974 16 H 4.268651 4.282324 5.074600 3.725409 4.180799 6 7 8 9 10 6 H 0.000000 7 C 4.171634 0.000000 8 H 4.337987 1.097586 0.000000 9 H 4.864645 1.097426 1.853963 0.000000 10 C 3.618925 1.333088 2.134398 2.130823 0.000000 11 H 3.937023 2.124884 3.116925 2.487557 1.104288 12 C 3.288793 2.465054 2.757243 3.468130 1.454065 13 H 4.097037 3.284260 3.649635 4.201137 2.161791 14 C 2.701431 3.089247 2.976879 4.153209 2.464946 15 H 2.307647 2.985887 2.681266 3.970050 2.753614 16 H 3.185275 4.146560 3.951211 5.224988 3.468891 11 12 13 14 15 11 H 0.000000 12 C 2.161669 0.000000 13 H 2.513953 1.104440 0.000000 14 C 3.288205 1.333372 2.125556 0.000000 15 H 3.642669 2.134411 3.118501 1.100028 0.000000 16 H 4.211625 2.132147 2.490101 1.097266 1.857091 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 -1.851010 -0.387984 0.286503 2 1 0 -1.831982 -0.391421 1.385007 3 1 0 -1.893215 -1.386218 -0.168582 4 6 0 -1.776629 0.722417 -0.435787 5 1 0 -1.738598 0.706351 -1.533361 6 1 0 -1.703266 1.722593 0.010434 7 6 0 0.725789 -1.648405 0.382725 8 1 0 0.914984 -1.426498 1.440864 9 1 0 0.382399 -2.669280 0.172390 10 6 0 0.882689 -0.739369 -0.579647 11 1 0 0.645434 -0.976902 -1.631663 12 6 0 1.370447 0.612471 -0.358455 13 1 0 2.175286 0.929755 -1.045005 14 6 0 0.917679 1.427583 0.594684 15 1 0 0.121413 1.130371 1.293031 16 1 0 1.313752 2.440964 0.736739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9673147 2.8791773 2.0352755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1182454985 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000626 -0.004699 -0.004446 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.839337653746E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0039 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 0.001021470 -0.000322838 0.000723987 2 1 0.000717711 0.000139310 0.001644917 3 1 0.000249762 -0.000755118 0.000972815 4 6 0.000347680 -0.000553168 0.002036863 5 1 0.000805769 0.000028069 0.001552508 6 1 0.000883708 0.000028061 0.001215719 7 6 0.000446367 -0.000981683 0.000055846 8 1 -0.000656843 -0.000140329 -0.001133582 9 1 0.000085204 -0.000029071 0.000086799 10 6 -0.002140074 0.001070336 -0.001707137 11 1 -0.001100445 -0.000050853 -0.001196488 12 6 -0.000410107 -0.000091322 -0.002888022 13 1 -0.000108391 0.000303353 0.001363401 14 6 0.000321766 0.000482907 -0.002263895 15 1 -0.000369930 0.000694739 -0.000905428 16 1 -0.000093646 0.000177608 0.000441698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888022 RMS 0.001002144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312625 RMS 0.000520710 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00163 0.00317 0.00462 0.01000 Eigenvalues --- 0.01327 0.01438 0.01575 0.01713 0.01807 Eigenvalues --- 0.01913 0.02185 0.02305 0.02432 0.02617 Eigenvalues --- 0.03146 0.03803 0.04154 0.04319 0.04670 Eigenvalues --- 0.05973 0.06330 0.07493 0.08044 0.08709 Eigenvalues --- 0.09668 0.10544 0.11250 0.26267 0.28701 Eigenvalues --- 0.29255 0.30761 0.32031 0.33793 0.35246 Eigenvalues --- 0.35451 0.36567 0.37061 0.40996 0.60691 Eigenvalues --- 0.70392 0.77282 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 0.57544 0.22520 -0.19728 -0.19604 -0.19460 D50 A10 R10 A12 D7 1 -0.19336 0.14975 -0.14855 -0.14536 -0.13529 RFO step: Lambda0=1.558310050D-04 Lambda=-3.42074375D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.04575161 RMS(Int)= 0.00136179 Iteration 2 RMS(Cart)= 0.00136553 RMS(Int)= 0.00053797 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00053797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07619 -0.00032 0.00000 -0.00088 -0.00085 2.07535 R2 2.07471 0.00056 0.00000 0.00034 0.00029 2.07500 R3 2.50717 0.00021 0.00000 -0.00024 -0.00043 2.50673 R4 5.54831 0.00177 0.00000 0.06010 0.05989 5.60820 R5 5.44196 0.00231 0.00000 0.05613 0.05671 5.49867 R6 2.07558 -0.00010 0.00000 -0.00018 0.00037 2.07595 R7 2.07427 0.00029 0.00000 -0.00027 -0.00008 2.07419 R8 5.61170 0.00175 0.00000 -0.02942 -0.02946 5.58224 R9 6.28327 0.00212 0.00000 -0.15282 -0.15364 6.12963 R10 4.36082 0.00135 0.00000 0.12960 0.13042 4.49124 R11 2.07414 0.00008 0.00000 0.00090 0.00094 2.07508 R12 2.07383 0.00002 0.00000 0.00008 0.00008 2.07392 R13 2.51917 0.00095 0.00000 0.00073 0.00061 2.51978 R14 2.08680 0.00006 0.00000 0.00015 0.00015 2.08695 R15 2.74778 0.00075 0.00000 -0.00213 -0.00201 2.74577 R16 2.08709 -0.00007 0.00000 -0.00001 -0.00001 2.08708 R17 2.51971 0.00085 0.00000 0.00193 0.00155 2.52126 R18 2.07875 -0.00028 0.00000 -0.00034 -0.00061 2.07814 R19 2.07353 0.00004 0.00000 0.00000 0.00000 2.07354 A1 1.99574 -0.00010 0.00000 0.00258 0.00333 1.99907 A2 2.14835 0.00006 0.00000 -0.00309 -0.00255 2.14580 A3 2.13823 0.00004 0.00000 0.00076 -0.00056 2.13767 A4 1.60713 0.00014 0.00000 -0.06354 -0.06390 1.54324 A5 1.38766 0.00061 0.00000 0.05309 0.05266 1.44031 A6 2.13380 -0.00011 0.00000 0.00130 0.00063 2.13443 A7 2.14724 0.00016 0.00000 -0.00004 -0.00144 2.14580 A8 1.63153 0.00014 0.00000 0.02761 0.02820 1.65973 A9 2.00121 -0.00005 0.00000 -0.00099 0.00105 2.00226 A10 1.89528 -0.00036 0.00000 -0.07297 -0.07293 1.82235 A11 1.13946 0.00019 0.00000 0.04675 0.04683 1.18630 A12 1.24473 0.00037 0.00000 0.06864 0.06913 1.31386 A13 1.61576 -0.00002 0.00000 -0.04538 -0.04514 1.57062 A14 2.01173 -0.00002 0.00000 -0.00091 -0.00100 2.01073 A15 2.13864 0.00000 0.00000 0.00176 0.00191 2.14055 A16 2.13270 0.00002 0.00000 -0.00073 -0.00083 2.13188 A17 1.46225 0.00047 0.00000 0.05857 0.05831 1.52056 A18 1.19215 -0.00006 0.00000 -0.02415 -0.02436 1.16778 A19 1.45108 0.00055 0.00000 0.06226 0.06261 1.51369 A20 2.10652 -0.00061 0.00000 -0.04261 -0.04249 2.06403 A21 2.11271 -0.00006 0.00000 -0.00343 -0.00336 2.10935 A22 2.16957 0.00012 0.00000 0.00422 0.00328 2.17284 A23 2.00090 -0.00006 0.00000 -0.00079 0.00009 2.00099 A24 1.22264 0.00052 0.00000 0.04658 0.04673 1.26937 A25 2.04164 -0.00002 0.00000 -0.05183 -0.05191 1.98973 A26 1.48852 -0.00050 0.00000 -0.00419 -0.00484 1.48368 A27 2.00091 -0.00025 0.00000 0.00073 0.00206 2.00297 A28 2.16902 0.00031 0.00000 0.00270 0.00142 2.17044 A29 2.11320 -0.00006 0.00000 -0.00334 -0.00342 2.10977 A30 1.48556 0.00038 0.00000 0.01023 0.01044 1.49600 A31 1.04648 -0.00016 0.00000 0.02979 0.02988 1.07636 A32 2.20401 -0.00037 0.00000 -0.04924 -0.04983 2.15418 A33 2.13464 0.00007 0.00000 0.00133 0.00042 2.13506 A34 2.13478 0.00007 0.00000 -0.00099 -0.00111 2.13367 A35 2.01377 -0.00015 0.00000 -0.00034 0.00067 2.01444 A36 1.72154 0.00052 0.00000 -0.02788 -0.02789 1.69365 D1 1.24470 -0.00042 0.00000 0.01057 0.01035 1.25504 D2 -1.85297 -0.00018 0.00000 0.00436 0.00433 -1.84864 D3 -1.79802 0.00026 0.00000 -0.05623 -0.05617 -1.85420 D4 1.29993 0.00001 0.00000 -0.05017 -0.05024 1.24969 D5 3.07869 -0.00001 0.00000 0.01515 0.01532 3.09402 D6 -0.01398 0.00009 0.00000 0.00835 0.00839 -0.00559 D7 1.07876 0.00037 0.00000 0.08487 0.08477 1.16353 D8 -0.01544 0.00026 0.00000 0.00840 0.00874 -0.00670 D9 -3.10811 0.00036 0.00000 0.00160 0.00181 -3.10630 D10 -2.01537 0.00064 0.00000 0.07812 0.07819 -1.93718 D11 -0.25100 -0.00020 0.00000 -0.03766 -0.03822 -0.28922 D12 1.85705 -0.00007 0.00000 -0.02858 -0.02777 1.82928 D13 -2.20312 -0.00044 0.00000 -0.05849 -0.05777 -2.26088 D14 -0.20219 -0.00027 0.00000 -0.02815 -0.02837 -0.23056 D15 -1.58001 0.00023 0.00000 0.01212 0.01194 -1.56807 D16 1.51645 0.00014 0.00000 0.01842 0.01828 1.53473 D17 0.28295 0.00007 0.00000 -0.00674 -0.00588 0.27706 D18 0.93472 0.00049 0.00000 0.07821 0.07753 1.01226 D19 -2.16135 0.00059 0.00000 0.07183 0.07108 -2.09026 D20 -0.41476 0.00027 0.00000 0.00510 0.00483 -0.40994 D21 1.47183 -0.00047 0.00000 0.01384 0.01269 1.48452 D22 -0.83187 -0.00035 0.00000 0.03978 0.03845 -0.79342 D23 -2.59354 -0.00021 0.00000 -0.00074 -0.00117 -2.59471 D24 -0.72336 -0.00029 0.00000 0.02291 0.02237 -0.70100 D25 -3.02706 -0.00017 0.00000 0.04885 0.04813 -2.97893 D26 1.49445 -0.00004 0.00000 0.00833 0.00851 1.50296 D27 -2.63025 -0.00040 0.00000 -0.01212 -0.01176 -2.64201 D28 1.34924 -0.00028 0.00000 0.01381 0.01401 1.36325 D29 -0.41243 -0.00015 0.00000 -0.02670 -0.02561 -0.43805 D30 1.62103 0.00014 0.00000 -0.01023 -0.01055 1.61048 D31 -2.77301 0.00008 0.00000 0.02112 0.01982 -2.75319 D32 -0.63271 -0.00028 0.00000 0.00316 0.00315 -0.62956 D33 1.60092 -0.00026 0.00000 -0.02055 -0.02017 1.58075 D34 -1.65743 0.00007 0.00000 0.01815 0.01777 -1.63966 D35 1.46830 -0.00009 0.00000 0.02564 0.02521 1.49352 D36 -1.92646 0.00063 0.00000 0.04953 0.04962 -1.87684 D37 -3.09711 -0.00011 0.00000 -0.01730 -0.01740 -3.11451 D38 0.04890 -0.00017 0.00000 -0.01680 -0.01699 0.03190 D39 1.19818 0.00046 0.00000 0.05753 0.05757 1.25575 D40 0.02753 -0.00027 0.00000 -0.00929 -0.00945 0.01808 D41 -3.10965 -0.00034 0.00000 -0.00880 -0.00904 -3.11869 D42 -0.59278 0.00056 0.00000 0.02468 0.02498 -0.56780 D43 -2.53662 0.00035 0.00000 0.06656 0.06625 -2.47037 D44 0.61708 0.00012 0.00000 0.05750 0.05713 0.67420 D45 -2.04793 0.00096 0.00000 0.08062 0.08105 -1.96688 D46 2.29141 0.00075 0.00000 0.12250 0.12233 2.41374 D47 -0.83808 0.00051 0.00000 0.11345 0.11320 -0.72487 D48 1.09783 0.00090 0.00000 0.08110 0.08145 1.17928 D49 -0.84602 0.00069 0.00000 0.12298 0.12272 -0.72330 D50 2.30768 0.00046 0.00000 0.11392 0.11360 2.42128 D51 0.20947 0.00002 0.00000 0.00493 0.00453 0.21400 D52 1.07467 0.00009 0.00000 0.05354 0.05331 1.12798 D53 -2.06717 0.00017 0.00000 0.05952 0.05950 -2.00767 D54 -0.87151 -0.00009 0.00000 -0.05067 -0.05108 -0.92258 D55 -0.00631 -0.00002 0.00000 -0.00206 -0.00229 -0.00860 D56 3.13504 0.00006 0.00000 0.00392 0.00390 3.13893 D57 2.28293 -0.00034 0.00000 -0.06031 -0.06077 2.22216 D58 -3.13505 -0.00027 0.00000 -0.01170 -0.01198 3.13615 D59 0.00629 -0.00019 0.00000 -0.00572 -0.00579 0.00050 D60 -0.44047 0.00003 0.00000 0.00446 0.00471 -0.43576 D61 -1.50831 -0.00031 0.00000 -0.04109 -0.04079 -1.54910 D62 1.63352 -0.00038 0.00000 -0.04669 -0.04659 1.58693 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.185643 0.001800 NO RMS Displacement 0.045713 0.001200 NO Predicted change in Energy=-9.368245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359782 -0.997180 0.814674 2 1 0 -0.432115 -1.258739 0.288250 3 1 0 -2.069329 -1.827455 0.928176 4 6 0 -1.625886 0.230531 1.240740 5 1 0 -2.576015 0.489849 1.727374 6 1 0 -0.935993 1.072975 1.102578 7 6 0 -2.899218 -1.463965 -1.597803 8 1 0 -2.000211 -1.415642 -2.226484 9 1 0 -3.253820 -2.476448 -1.366342 10 6 0 -3.514384 -0.374198 -1.137406 11 1 0 -4.402327 -0.457550 -0.486069 12 6 0 -3.105921 0.988378 -1.433637 13 1 0 -3.936649 1.684612 -1.645586 14 6 0 -1.838907 1.405502 -1.461139 15 1 0 -0.994022 0.734262 -1.249110 16 1 0 -1.569175 2.443808 -1.691707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098226 0.000000 3 H 1.098042 1.847542 0.000000 4 C 1.326506 2.133132 2.128296 0.000000 5 H 2.126852 3.118484 2.503067 1.098546 0.000000 6 H 2.132610 2.520697 3.118872 1.097612 1.849346 7 C 2.899620 3.112219 2.683544 3.542601 3.870226 8 H 3.135905 2.967732 3.182176 3.856378 4.426674 9 H 3.245373 3.490345 2.662522 4.095703 4.339287 10 C 2.973387 3.509315 2.909771 3.096402 3.135933 11 H 3.352642 4.123597 3.052804 3.341250 3.021971 12 C 3.470784 3.894056 3.818586 3.149148 3.243659 13 H 4.459274 4.968380 4.737695 3.973016 3.828269 14 C 3.343914 3.483906 4.026652 2.953995 3.398288 15 H 2.718616 2.579006 3.529767 2.617700 3.379630 16 H 4.262181 4.349942 5.035636 3.674379 4.064702 6 7 8 9 10 6 H 0.000000 7 C 4.193134 0.000000 8 H 4.290505 1.098084 0.000000 9 H 4.905741 1.097469 1.853831 0.000000 10 C 3.709440 1.333412 2.136215 2.130671 0.000000 11 H 4.108744 2.123243 3.117233 2.483928 1.104368 12 C 3.338882 2.466509 2.762339 3.468635 1.453001 13 H 4.114662 3.315431 3.701190 4.225950 2.162234 14 C 2.738334 3.062152 2.927563 4.132856 2.465636 15 H 2.376664 2.929772 2.567054 3.927988 2.755610 16 H 3.176182 4.128986 3.920094 5.210836 3.468754 11 12 13 14 15 11 H 0.000000 12 C 2.160847 0.000000 13 H 2.479957 1.104433 0.000000 14 C 3.315546 1.334194 2.124252 0.000000 15 H 3.690418 2.135121 3.117597 1.099704 0.000000 16 H 4.230625 2.132244 2.486653 1.097268 1.857213 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 -1.882219 -0.435060 0.246006 2 1 0 -1.969298 -0.455375 1.340586 3 1 0 -1.842069 -1.425324 -0.226711 4 6 0 -1.787409 0.690587 -0.449370 5 1 0 -1.656785 0.697416 -1.540100 6 1 0 -1.794239 1.683538 0.018344 7 6 0 0.759686 -1.619974 0.401297 8 1 0 0.851912 -1.367773 1.466039 9 1 0 0.479863 -2.659887 0.189831 10 6 0 0.962146 -0.728314 -0.569238 11 1 0 0.836579 -1.007669 -1.630286 12 6 0 1.359897 0.651713 -0.348938 13 1 0 2.125326 1.029982 -1.049511 14 6 0 0.866818 1.432924 0.613691 15 1 0 0.100821 1.082638 1.320725 16 1 0 1.194376 2.471200 0.750396 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9758854 2.8293960 2.0157925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8602072036 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.001221 0.010965 -0.013381 Ang= -1.99 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) = 0.829555456974E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0039 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 0.001134964 -0.000520323 0.000815521 2 1 0.000559814 -0.000024706 0.001147429 3 1 0.000343905 -0.000719374 0.000799938 4 6 0.000423588 -0.000246227 0.001964834 5 1 0.000696433 0.000124792 0.001133476 6 1 0.000756000 0.000118257 0.001111810 7 6 0.000427301 -0.001039842 -0.000268557 8 1 -0.000577531 -0.000012421 -0.000559767 9 1 0.000061954 -0.000039776 0.000062699 10 6 -0.002201918 0.001181256 -0.001649618 11 1 -0.000827677 -0.000049884 -0.001003232 12 6 -0.000269934 0.000196057 -0.002343457 13 1 -0.000067088 0.000081953 0.000937034 14 6 -0.000174890 0.000361819 -0.001737595 15 1 -0.000276283 0.000495069 -0.000725159 16 1 -0.000008638 0.000093349 0.000314644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343457 RMS 0.000867437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002218267 RMS 0.000466182 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00163 0.00294 0.00416 0.01001 Eigenvalues --- 0.01326 0.01444 0.01591 0.01715 0.01814 Eigenvalues --- 0.01917 0.02189 0.02321 0.02437 0.02622 Eigenvalues --- 0.03163 0.03825 0.04219 0.04369 0.04782 Eigenvalues --- 0.06035 0.06377 0.07656 0.08143 0.08739 Eigenvalues --- 0.09662 0.10683 0.11274 0.26588 0.28742 Eigenvalues --- 0.29288 0.30904 0.32325 0.33856 0.35255 Eigenvalues --- 0.35465 0.36581 0.37083 0.41135 0.60828 Eigenvalues --- 0.70624 0.77435 Eigenvectors required to have negative eigenvalues: R9 D46 D47 D49 D50 1 -0.53673 0.20937 0.20747 0.20738 0.20549 R8 R10 A10 A12 D7 1 -0.19567 0.18078 -0.15314 0.15023 0.14438 RFO step: Lambda0=3.327329585D-04 Lambda=-3.10869207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.02491640 RMS(Int)= 0.00306058 Iteration 2 RMS(Cart)= 0.00269826 RMS(Int)= 0.00012233 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00012225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07535 -0.00019 0.00000 -0.00010 -0.00003 2.07532 R2 2.07500 0.00055 0.00000 -0.00027 -0.00025 2.07474 R3 2.50673 0.00055 0.00000 -0.00085 -0.00074 2.50599 R4 5.60820 0.00141 0.00000 0.02350 0.02349 5.63169 R5 5.49867 0.00222 0.00000 0.08756 0.08763 5.58630 R6 2.07595 -0.00007 0.00000 -0.00155 -0.00136 2.07460 R7 2.07419 0.00025 0.00000 -0.00031 -0.00038 2.07381 R8 5.58224 0.00146 0.00000 0.11539 0.11532 5.69756 R9 6.12963 0.00186 0.00000 0.24016 0.23986 6.36948 R10 4.49124 0.00117 0.00000 0.00211 0.00242 4.49366 R11 2.07508 -0.00011 0.00000 0.00009 0.00003 2.07511 R12 2.07392 0.00003 0.00000 0.00007 0.00007 2.07399 R13 2.51978 0.00097 0.00000 0.00022 0.00014 2.51993 R14 2.08695 0.00008 0.00000 0.00025 0.00025 2.08720 R15 2.74577 0.00065 0.00000 0.00098 0.00096 2.74674 R16 2.08708 -0.00008 0.00000 0.00014 0.00014 2.08722 R17 2.52126 0.00054 0.00000 -0.00031 -0.00033 2.52093 R18 2.07814 -0.00015 0.00000 0.00046 0.00060 2.07874 R19 2.07354 0.00002 0.00000 0.00010 0.00010 2.07364 A1 1.99907 -0.00012 0.00000 -0.00155 -0.00149 1.99757 A2 2.14580 0.00014 0.00000 -0.00200 -0.00192 2.14388 A3 2.13767 -0.00004 0.00000 0.00363 0.00349 2.14116 A4 1.54324 0.00009 0.00000 0.03218 0.03236 1.57560 A5 1.44031 0.00058 0.00000 -0.01356 -0.01355 1.42676 A6 2.13443 -0.00007 0.00000 0.00183 0.00191 2.13634 A7 2.14580 0.00014 0.00000 -0.00009 -0.00036 2.14544 A8 1.65973 0.00007 0.00000 -0.02052 -0.02044 1.63929 A9 2.00226 -0.00008 0.00000 -0.00161 -0.00143 2.00084 A10 1.82235 -0.00041 0.00000 0.03696 0.03710 1.85946 A11 1.18630 0.00024 0.00000 -0.01152 -0.01166 1.17464 A12 1.31386 0.00040 0.00000 -0.03810 -0.03816 1.27571 A13 1.57062 -0.00011 0.00000 0.01994 0.01999 1.59061 A14 2.01073 -0.00001 0.00000 -0.00050 -0.00046 2.01027 A15 2.14055 -0.00004 0.00000 0.00108 0.00099 2.14154 A16 2.13188 0.00005 0.00000 -0.00055 -0.00051 2.13137 A17 1.52056 0.00057 0.00000 -0.01377 -0.01399 1.50657 A18 1.16778 -0.00009 0.00000 0.00102 0.00107 1.16885 A19 1.51369 0.00053 0.00000 -0.00645 -0.00646 1.50723 A20 2.06403 -0.00056 0.00000 0.00785 0.00779 2.07182 A21 2.10935 -0.00004 0.00000 -0.00035 -0.00033 2.10902 A22 2.17284 0.00005 0.00000 0.00229 0.00218 2.17502 A23 2.00099 -0.00002 0.00000 -0.00195 -0.00186 1.99913 A24 1.26937 0.00051 0.00000 -0.01231 -0.01215 1.25721 A25 1.98973 0.00005 0.00000 0.03359 0.03362 2.02335 A26 1.48368 -0.00052 0.00000 -0.01985 -0.01989 1.46380 A27 2.00297 -0.00026 0.00000 -0.00207 -0.00193 2.00104 A28 2.17044 0.00027 0.00000 0.00192 0.00160 2.17204 A29 2.10977 -0.00001 0.00000 0.00016 0.00034 2.11011 A30 1.49600 0.00044 0.00000 0.01809 0.01806 1.51406 A31 1.07636 -0.00020 0.00000 -0.03286 -0.03290 1.04346 A32 2.15418 -0.00033 0.00000 0.01042 0.01032 2.16450 A33 2.13506 0.00011 0.00000 0.00161 0.00159 2.13665 A34 2.13367 0.00003 0.00000 -0.00065 -0.00088 2.13278 A35 2.01444 -0.00014 0.00000 -0.00097 -0.00072 2.01372 A36 1.69365 0.00047 0.00000 0.04529 0.04547 1.73913 D1 1.25504 -0.00040 0.00000 -0.00884 -0.00890 1.24615 D2 -1.84864 -0.00009 0.00000 -0.01127 -0.01136 -1.86001 D3 -1.85420 0.00025 0.00000 0.03693 0.03698 -1.81722 D4 1.24969 -0.00006 0.00000 0.03921 0.03931 1.28900 D5 3.09402 -0.00015 0.00000 0.01084 0.01100 3.10502 D6 -0.00559 0.00003 0.00000 0.00690 0.00704 0.00145 D7 1.16353 0.00033 0.00000 -0.02064 -0.02073 1.14280 D8 -0.00670 0.00019 0.00000 0.00835 0.00845 0.00175 D9 -3.10630 0.00036 0.00000 0.00440 0.00449 -3.10181 D10 -1.93718 0.00067 0.00000 -0.02314 -0.02328 -1.96046 D11 -0.28922 -0.00029 0.00000 0.02309 0.02311 -0.26611 D12 1.82928 -0.00008 0.00000 0.01129 0.01136 1.84064 D13 -2.26088 -0.00039 0.00000 0.01416 0.01425 -2.24664 D14 -0.23056 -0.00022 0.00000 0.00981 0.00993 -0.22063 D15 -1.56807 0.00028 0.00000 -0.00119 -0.00135 -1.56942 D16 1.53473 0.00012 0.00000 0.00249 0.00232 1.53705 D17 0.27706 0.00003 0.00000 0.00063 0.00086 0.27793 D18 1.01226 0.00040 0.00000 -0.02546 -0.02542 0.98684 D19 -2.09026 0.00056 0.00000 -0.02921 -0.02917 -2.11943 D20 -0.40994 0.00021 0.00000 0.00931 0.00947 -0.40047 D21 1.48452 -0.00040 0.00000 -0.02049 -0.02073 1.46379 D22 -0.79342 -0.00031 0.00000 -0.02692 -0.02711 -0.82053 D23 -2.59471 -0.00016 0.00000 -0.00341 -0.00340 -2.59811 D24 -0.70100 -0.00024 0.00000 -0.02545 -0.02559 -0.72659 D25 -2.97893 -0.00015 0.00000 -0.03188 -0.03197 -3.01090 D26 1.50296 0.00001 0.00000 -0.00837 -0.00826 1.49470 D27 -2.64201 -0.00032 0.00000 -0.00998 -0.00997 -2.65197 D28 1.36325 -0.00022 0.00000 -0.01641 -0.01635 1.34690 D29 -0.43805 -0.00007 0.00000 0.00710 0.00737 -0.43068 D30 1.61048 0.00012 0.00000 0.00465 0.00481 1.61529 D31 -2.75319 0.00001 0.00000 -0.00775 -0.00773 -2.76092 D32 -0.62956 -0.00024 0.00000 -0.01111 -0.01126 -0.64082 D33 1.58075 -0.00020 0.00000 0.00423 0.00411 1.58486 D34 -1.63966 0.00011 0.00000 0.00041 0.00040 -1.63926 D35 1.49352 -0.00008 0.00000 0.00324 0.00318 1.49670 D36 -1.87684 0.00065 0.00000 -0.01510 -0.01506 -1.89190 D37 -3.11451 -0.00002 0.00000 -0.00750 -0.00745 -3.12197 D38 0.03190 -0.00010 0.00000 -0.00533 -0.00530 0.02661 D39 1.25575 0.00045 0.00000 -0.01208 -0.01208 1.24367 D40 0.01808 -0.00021 0.00000 -0.00447 -0.00448 0.01361 D41 -3.11869 -0.00029 0.00000 -0.00231 -0.00232 -3.12101 D42 -0.56780 0.00043 0.00000 0.00674 0.00691 -0.56089 D43 -2.47037 0.00014 0.00000 -0.02636 -0.02633 -2.49670 D44 0.67420 0.00001 0.00000 -0.03104 -0.03106 0.64315 D45 -1.96688 0.00086 0.00000 -0.00029 -0.00014 -1.96701 D46 2.41374 0.00056 0.00000 -0.03339 -0.03337 2.38037 D47 -0.72487 0.00044 0.00000 -0.03807 -0.03810 -0.76297 D48 1.17928 0.00078 0.00000 0.00175 0.00189 1.18117 D49 -0.72330 0.00048 0.00000 -0.03134 -0.03134 -0.75464 D50 2.42128 0.00036 0.00000 -0.03603 -0.03607 2.38521 D51 0.21400 0.00002 0.00000 -0.00381 -0.00384 0.21016 D52 1.12798 0.00008 0.00000 -0.03259 -0.03270 1.09528 D53 -2.00767 0.00009 0.00000 -0.02984 -0.02991 -2.03758 D54 -0.92258 -0.00011 0.00000 0.02850 0.02860 -0.89399 D55 -0.00860 -0.00005 0.00000 -0.00028 -0.00027 -0.00887 D56 3.13893 -0.00004 0.00000 0.00246 0.00252 3.14146 D57 2.22216 -0.00024 0.00000 0.02354 0.02359 2.24575 D58 3.13615 -0.00019 0.00000 -0.00523 -0.00527 3.13087 D59 0.00050 -0.00017 0.00000 -0.00249 -0.00248 -0.00199 D60 -0.43576 0.00002 0.00000 0.00146 0.00113 -0.43463 D61 -1.54910 -0.00035 0.00000 0.00780 0.00777 -1.54133 D62 1.58693 -0.00037 0.00000 0.00523 0.00516 1.59208 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.158860 0.001800 NO RMS Displacement 0.026994 0.001200 NO Predicted change in Energy=-6.634794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354611 -1.001148 0.829711 2 1 0 -0.442242 -1.249074 0.270974 3 1 0 -2.054104 -1.838454 0.952297 4 6 0 -1.611212 0.218437 1.282860 5 1 0 -2.540994 0.466099 1.811439 6 1 0 -0.931495 1.066496 1.130905 7 6 0 -2.908670 -1.465956 -1.609664 8 1 0 -2.018654 -1.428351 -2.251755 9 1 0 -3.262978 -2.474564 -1.361280 10 6 0 -3.516167 -0.369228 -1.155432 11 1 0 -4.399125 -0.443028 -0.495994 12 6 0 -3.109032 0.990336 -1.469317 13 1 0 -3.940413 1.675780 -1.712027 14 6 0 -1.845327 1.417703 -1.473460 15 1 0 -0.999348 0.759513 -1.226164 16 1 0 -1.579383 2.454178 -1.716583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098212 0.000000 3 H 1.097907 1.846529 0.000000 4 C 1.326113 2.131664 2.129841 0.000000 5 H 2.126996 3.117629 2.507220 1.097829 0.000000 6 H 2.131876 2.518077 3.119437 1.097410 1.847725 7 C 2.929453 3.109197 2.726295 3.589885 3.946133 8 H 3.181020 2.980164 3.230385 3.920641 4.513461 9 H 3.257800 3.481757 2.686755 4.119717 4.385762 10 C 3.002072 3.501111 2.956142 3.149519 3.232809 11 H 3.367203 4.110338 3.089318 3.372583 3.098937 12 C 3.511343 3.892986 3.870289 3.227038 3.370586 13 H 4.506966 4.972350 4.796522 4.064281 3.979511 14 C 3.375832 3.481867 4.065765 3.015021 3.489995 15 H 2.729974 2.566361 3.550723 2.638625 3.419034 16 H 4.298071 4.354027 5.076906 3.741152 4.162222 6 7 8 9 10 6 H 0.000000 7 C 4.222944 0.000000 8 H 4.341494 1.098100 0.000000 9 H 4.917917 1.097506 1.853604 0.000000 10 C 3.737535 1.333488 2.136869 2.130474 0.000000 11 H 4.117028 2.123229 3.117724 2.483283 1.104500 12 C 3.392436 2.468443 2.766076 3.470000 1.453511 13 H 4.184146 3.308394 3.690541 4.219869 2.161444 14 C 2.782293 3.076482 2.955641 4.143919 2.466976 15 H 2.377944 2.957245 2.622513 3.949878 2.759246 16 H 3.233205 4.140759 3.943780 5.220463 3.469531 11 12 13 14 15 11 H 0.000000 12 C 2.160145 0.000000 13 H 2.485658 1.104507 0.000000 14 C 3.307513 1.334020 2.124359 0.000000 15 H 3.679367 2.136158 3.118569 1.100023 0.000000 16 H 4.223102 2.131620 2.486038 1.097322 1.857106 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 -1.896264 -0.442227 0.259777 2 1 0 -1.935218 -0.456872 1.357200 3 1 0 -1.871018 -1.435470 -0.207375 4 6 0 -1.841474 0.681107 -0.442857 5 1 0 -1.768901 0.686898 -1.538269 6 1 0 -1.829819 1.675272 0.021698 7 6 0 0.781524 -1.622530 0.394048 8 1 0 0.895515 -1.383068 1.459640 9 1 0 0.490370 -2.658156 0.176731 10 6 0 0.974820 -0.722992 -0.571177 11 1 0 0.833717 -0.992635 -1.632923 12 6 0 1.384026 0.653617 -0.347138 13 1 0 2.164818 1.020210 -1.037000 14 6 0 0.881600 1.445300 0.601764 15 1 0 0.096783 1.109455 1.295539 16 1 0 1.218364 2.480710 0.738260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9710038 2.7482045 1.9682727 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3680490019 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000653 -0.003742 -0.002225 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.822783021914E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0039 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 0.001252868 -0.000709254 0.000487109 2 1 0.000575628 -0.000065139 0.000798013 3 1 0.000221488 -0.000588813 0.000899774 4 6 0.000324351 -0.000135972 0.001927460 5 1 0.000183580 0.000159929 0.001116309 6 1 0.000964207 0.000204938 0.001006195 7 6 0.000311603 -0.000458479 -0.000192433 8 1 -0.000509087 0.000069352 -0.000337238 9 1 0.000040439 -0.000020277 0.000038494 10 6 -0.001762834 0.001036990 -0.001671329 11 1 -0.000729827 -0.000080931 -0.000879483 12 6 -0.000085045 -0.000193305 -0.001982830 13 1 -0.000041918 0.000109629 0.000757560 14 6 -0.000159688 0.000118697 -0.001502587 15 1 -0.000595308 0.000468304 -0.000736779 16 1 0.000009542 0.000084330 0.000271763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982830 RMS 0.000773109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026442 RMS 0.000412534 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00147 0.00268 0.00389 0.01000 Eigenvalues --- 0.01324 0.01442 0.01584 0.01714 0.01811 Eigenvalues --- 0.01914 0.02188 0.02310 0.02432 0.02620 Eigenvalues --- 0.03153 0.03809 0.04190 0.04346 0.04718 Eigenvalues --- 0.06006 0.06356 0.07566 0.08126 0.08729 Eigenvalues --- 0.09661 0.10655 0.11263 0.26416 0.28655 Eigenvalues --- 0.29239 0.30845 0.32154 0.33806 0.35252 Eigenvalues --- 0.35460 0.36568 0.37074 0.41075 0.60663 Eigenvalues --- 0.70565 0.77413 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D47 D49 1 0.57267 0.21871 -0.19614 -0.19557 -0.19400 D50 A10 R10 A12 D7 1 -0.19344 0.15378 -0.15302 -0.15015 -0.14258 RFO step: Lambda0=7.892712003D-05 Lambda=-2.95007300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.107 Iteration 1 RMS(Cart)= 0.02783088 RMS(Int)= 0.00301675 Iteration 2 RMS(Cart)= 0.00266542 RMS(Int)= 0.00021797 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00021792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07532 -0.00002 0.00000 0.00108 0.00121 2.07653 R2 2.07474 0.00049 0.00000 -0.00058 -0.00059 2.07415 R3 2.50599 0.00071 0.00000 0.00025 0.00045 2.50644 R4 5.63169 0.00114 0.00000 -0.00528 -0.00531 5.62638 R5 5.58630 0.00203 0.00000 0.05833 0.05847 5.64477 R6 2.07460 0.00025 0.00000 0.00017 0.00059 2.07519 R7 2.07381 0.00041 0.00000 0.00029 0.00029 2.07410 R8 5.69756 0.00126 0.00000 0.10259 0.10255 5.80012 R9 6.36948 0.00172 0.00000 0.23941 0.23891 6.60839 R10 4.49366 0.00110 0.00000 -0.02957 -0.02917 4.46450 R11 2.07511 -0.00017 0.00000 -0.00029 -0.00040 2.07471 R12 2.07399 0.00001 0.00000 0.00000 0.00000 2.07399 R13 2.51993 0.00038 0.00000 -0.00091 -0.00106 2.51887 R14 2.08720 0.00006 0.00000 0.00003 0.00003 2.08723 R15 2.74674 0.00016 0.00000 0.00022 0.00021 2.74695 R16 2.08722 -0.00007 0.00000 0.00017 0.00017 2.08738 R17 2.52093 0.00024 0.00000 -0.00091 -0.00099 2.51994 R18 2.07874 -0.00035 0.00000 -0.00013 0.00003 2.07877 R19 2.07364 0.00002 0.00000 0.00009 0.00009 2.07373 A1 1.99757 -0.00001 0.00000 -0.00131 -0.00110 1.99648 A2 2.14388 0.00012 0.00000 -0.00020 0.00002 2.14390 A3 2.14116 -0.00012 0.00000 0.00153 0.00109 2.14225 A4 1.57560 0.00001 0.00000 0.04620 0.04648 1.62208 A5 1.42676 0.00051 0.00000 -0.02585 -0.02595 1.40081 A6 2.13634 0.00003 0.00000 0.00248 0.00253 2.13887 A7 2.14544 -0.00001 0.00000 -0.00234 -0.00295 2.14249 A8 1.63929 -0.00007 0.00000 -0.02640 -0.02620 1.61309 A9 2.00084 -0.00003 0.00000 -0.00012 0.00045 2.00128 A10 1.85946 -0.00038 0.00000 0.05143 0.05153 1.91099 A11 1.17464 0.00026 0.00000 -0.02250 -0.02263 1.15201 A12 1.27571 0.00029 0.00000 -0.05099 -0.05088 1.22483 A13 1.59061 -0.00019 0.00000 0.02854 0.02871 1.61932 A14 2.01027 0.00000 0.00000 0.00031 0.00037 2.01064 A15 2.14154 -0.00003 0.00000 -0.00069 -0.00080 2.14074 A16 2.13137 0.00003 0.00000 0.00038 0.00043 2.13180 A17 1.50657 0.00059 0.00000 -0.02633 -0.02676 1.47981 A18 1.16885 -0.00005 0.00000 0.00823 0.00834 1.17719 A19 1.50723 0.00047 0.00000 -0.02171 -0.02175 1.48548 A20 2.07182 -0.00048 0.00000 0.01624 0.01618 2.08800 A21 2.10902 0.00004 0.00000 0.00160 0.00164 2.11066 A22 2.17502 -0.00009 0.00000 -0.00161 -0.00190 2.17312 A23 1.99913 0.00005 0.00000 0.00000 0.00026 1.99938 A24 1.25721 0.00050 0.00000 -0.02145 -0.02129 1.23593 A25 2.02335 0.00000 0.00000 0.03990 0.04001 2.06336 A26 1.46380 -0.00040 0.00000 -0.01443 -0.01463 1.44917 A27 2.00104 -0.00022 0.00000 -0.00148 -0.00111 1.99993 A28 2.17204 0.00026 0.00000 0.00077 0.00022 2.17226 A29 2.11011 -0.00004 0.00000 0.00070 0.00089 2.11099 A30 1.51406 0.00043 0.00000 0.01171 0.01174 1.52580 A31 1.04346 -0.00020 0.00000 -0.03370 -0.03372 1.00974 A32 2.16450 -0.00030 0.00000 0.02031 0.02009 2.18460 A33 2.13665 0.00009 0.00000 0.00082 0.00063 2.13727 A34 2.13278 0.00001 0.00000 -0.00070 -0.00102 2.13176 A35 2.01372 -0.00010 0.00000 -0.00012 0.00039 2.01411 A36 1.73913 0.00050 0.00000 0.04351 0.04370 1.78283 D1 1.24615 -0.00026 0.00000 -0.00847 -0.00859 1.23756 D2 -1.86001 0.00005 0.00000 -0.00901 -0.00918 -1.86918 D3 -1.81722 0.00025 0.00000 0.04762 0.04769 -1.76953 D4 1.28900 -0.00005 0.00000 0.04812 0.04825 1.33725 D5 3.10502 -0.00022 0.00000 0.00313 0.00337 3.10839 D6 0.00145 0.00003 0.00000 0.00257 0.00270 0.00415 D7 1.14280 0.00029 0.00000 -0.04214 -0.04219 1.10061 D8 0.00175 0.00011 0.00000 0.00260 0.00278 0.00453 D9 -3.10181 0.00036 0.00000 0.00204 0.00211 -3.09971 D10 -1.96046 0.00062 0.00000 -0.04267 -0.04278 -2.00324 D11 -0.26611 -0.00027 0.00000 0.02745 0.02740 -0.23871 D12 1.84064 -0.00022 0.00000 0.01355 0.01382 1.85446 D13 -2.24664 -0.00043 0.00000 0.02460 0.02488 -2.22176 D14 -0.22063 -0.00019 0.00000 0.01525 0.01551 -0.20512 D15 -1.56942 0.00035 0.00000 -0.00350 -0.00372 -1.57314 D16 1.53705 0.00012 0.00000 -0.00303 -0.00317 1.53389 D17 0.27793 -0.00001 0.00000 0.00215 0.00261 0.28053 D18 0.98684 0.00035 0.00000 -0.04303 -0.04298 0.94386 D19 -2.11943 0.00058 0.00000 -0.04361 -0.04366 -2.16309 D20 -0.40047 0.00025 0.00000 0.00685 0.00698 -0.39349 D21 1.46379 -0.00029 0.00000 -0.01906 -0.01950 1.44428 D22 -0.82053 -0.00017 0.00000 -0.03004 -0.03050 -0.85103 D23 -2.59811 -0.00007 0.00000 -0.00155 -0.00160 -2.59971 D24 -0.72659 -0.00018 0.00000 -0.02606 -0.02629 -0.75288 D25 -3.01090 -0.00006 0.00000 -0.03704 -0.03729 -3.04820 D26 1.49470 0.00004 0.00000 -0.00855 -0.00839 1.48631 D27 -2.65197 -0.00032 0.00000 -0.00500 -0.00484 -2.65681 D28 1.34690 -0.00020 0.00000 -0.01598 -0.01584 1.33106 D29 -0.43068 -0.00010 0.00000 0.01251 0.01306 -0.41762 D30 1.61529 0.00011 0.00000 0.00776 0.00796 1.62325 D31 -2.76092 0.00007 0.00000 -0.00945 -0.00962 -2.77054 D32 -0.64082 -0.00019 0.00000 -0.00908 -0.00922 -0.65004 D33 1.58486 -0.00019 0.00000 0.00901 0.00898 1.59383 D34 -1.63926 0.00017 0.00000 -0.00385 -0.00392 -1.64318 D35 1.49670 0.00004 0.00000 -0.00341 -0.00357 1.49313 D36 -1.89190 0.00055 0.00000 -0.02496 -0.02488 -1.91677 D37 -3.12197 -0.00002 0.00000 -0.00127 -0.00118 -3.12314 D38 0.02661 -0.00006 0.00000 0.00015 0.00020 0.02680 D39 1.24367 0.00041 0.00000 -0.02449 -0.02450 1.21917 D40 0.01361 -0.00016 0.00000 -0.00079 -0.00080 0.01280 D41 -3.12101 -0.00019 0.00000 0.00062 0.00057 -3.12044 D42 -0.56089 0.00027 0.00000 -0.00085 -0.00047 -0.56136 D43 -2.49670 0.00004 0.00000 -0.03765 -0.03762 -2.53432 D44 0.64315 0.00000 0.00000 -0.03934 -0.03936 0.60378 D45 -1.96701 0.00066 0.00000 -0.02066 -0.02030 -1.98731 D46 2.38037 0.00044 0.00000 -0.05747 -0.05745 2.32292 D47 -0.76297 0.00039 0.00000 -0.05916 -0.05919 -0.82216 D48 1.18117 0.00063 0.00000 -0.01934 -0.01901 1.16216 D49 -0.75464 0.00041 0.00000 -0.05615 -0.05616 -0.81079 D50 2.38521 0.00036 0.00000 -0.05783 -0.05790 2.32731 D51 0.21016 0.00004 0.00000 -0.00467 -0.00481 0.20535 D52 1.09528 0.00010 0.00000 -0.03964 -0.03976 1.05552 D53 -2.03758 0.00009 0.00000 -0.03886 -0.03891 -2.07649 D54 -0.89399 -0.00016 0.00000 0.03541 0.03542 -0.85857 D55 -0.00887 -0.00010 0.00000 0.00044 0.00046 -0.00841 D56 3.14146 -0.00011 0.00000 0.00123 0.00132 -3.14041 D57 2.24575 -0.00021 0.00000 0.03362 0.03357 2.27932 D58 3.13087 -0.00015 0.00000 -0.00135 -0.00139 3.12948 D59 -0.00199 -0.00016 0.00000 -0.00056 -0.00053 -0.00252 D60 -0.43463 -0.00005 0.00000 -0.00049 -0.00073 -0.43536 D61 -1.54133 -0.00041 0.00000 0.01613 0.01616 -1.52517 D62 1.59208 -0.00041 0.00000 0.01539 0.01535 1.60743 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.167114 0.001800 NO RMS Displacement 0.029508 0.001200 NO Predicted change in Energy=-2.939905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358322 -1.002302 0.835810 2 1 0 -0.469048 -1.229550 0.231634 3 1 0 -2.040962 -1.850533 0.974428 4 6 0 -1.607689 0.206144 1.322305 5 1 0 -2.513143 0.435236 1.899872 6 1 0 -0.944236 1.063629 1.151420 7 6 0 -2.916599 -1.467245 -1.620121 8 1 0 -2.044357 -1.437934 -2.286226 9 1 0 -3.266542 -2.472414 -1.352355 10 6 0 -3.508498 -0.364622 -1.161236 11 1 0 -4.374284 -0.427295 -0.478272 12 6 0 -3.104574 0.989561 -1.501896 13 1 0 -3.935808 1.659589 -1.785171 14 6 0 -1.845636 1.428794 -1.482878 15 1 0 -1.000584 0.786472 -1.194099 16 1 0 -1.583472 2.461211 -1.746702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098853 0.000000 3 H 1.097592 1.846151 0.000000 4 C 1.326349 2.132435 2.130415 0.000000 5 H 2.128933 3.119752 2.510805 1.098142 0.000000 6 H 2.130527 2.516044 3.118730 1.097566 1.848385 7 C 2.945504 3.078311 2.765019 3.629235 4.021512 8 H 3.226070 2.977355 3.286656 3.989381 4.609983 9 H 3.254320 3.446695 2.702351 4.132829 4.427078 10 C 3.003013 3.453469 2.987082 3.179124 3.316759 11 H 3.339681 4.049499 3.095212 3.361157 3.140601 12 C 3.532956 3.856886 3.915301 3.290974 3.497011 13 H 4.538572 4.942980 4.850442 4.145968 4.135524 14 C 3.394704 3.449832 4.102498 3.069290 3.588275 15 H 2.729142 2.525785 3.569130 2.652856 3.461771 16 H 4.326197 4.333298 5.119080 3.808505 4.273917 6 7 8 9 10 6 H 0.000000 7 C 4.239926 0.000000 8 H 4.391525 1.097889 0.000000 9 H 4.915851 1.097508 1.853645 0.000000 10 C 3.736806 1.332928 2.135722 2.130225 0.000000 11 H 4.079703 2.123714 3.117475 2.484678 1.104515 12 C 3.422371 2.466821 2.762601 3.468986 1.453621 13 H 4.234175 3.292889 3.663781 4.208170 2.160860 14 C 2.808094 3.090767 2.983788 4.153966 2.466760 15 H 2.362509 2.988619 2.688900 3.972398 2.759661 16 H 3.280391 4.150423 3.963185 5.227704 3.468981 11 12 13 14 15 11 H 0.000000 12 C 2.160429 0.000000 13 H 2.501067 1.104596 0.000000 14 C 3.293685 1.333496 2.124492 0.000000 15 H 3.656158 2.136061 3.118852 1.100039 0.000000 16 H 4.212009 2.130595 2.485470 1.097368 1.857385 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 -1.897731 -0.439921 0.281027 2 1 0 -1.866286 -0.444967 1.379418 3 1 0 -1.905275 -1.437455 -0.176770 4 6 0 -1.885542 0.677318 -0.433697 5 1 0 -1.886404 0.676210 -1.531837 6 1 0 -1.839348 1.674153 0.023290 7 6 0 0.795582 -1.627974 0.383952 8 1 0 0.952033 -1.402644 1.447018 9 1 0 0.481930 -2.656784 0.165561 10 6 0 0.966606 -0.719708 -0.576518 11 1 0 0.784458 -0.972728 -1.636120 12 6 0 1.404196 0.647607 -0.348528 13 1 0 2.205816 0.992580 -1.025677 14 6 0 0.902684 1.454226 0.587454 15 1 0 0.096860 1.140300 1.267295 16 1 0 1.261448 2.482039 0.725677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9707600 2.6956004 1.9368476 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0610391640 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000923 -0.005821 0.000311 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.819846932436E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0039 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 0.001193992 -0.000284038 0.000427136 2 1 0.000268080 0.000085405 0.000916415 3 1 0.000128931 -0.000687187 0.000957776 4 6 0.000337282 -0.000419176 0.001652892 5 1 0.000455507 -0.000033121 0.000872526 6 1 0.000877861 0.000263298 0.001087136 7 6 0.000440074 -0.000870042 -0.000226287 8 1 -0.000365731 -0.000017592 -0.000397842 9 1 0.000045140 -0.000023232 0.000026447 10 6 -0.001842265 0.001060126 -0.001446639 11 1 -0.000722357 -0.000059580 -0.000851171 12 6 -0.000325168 0.000053990 -0.001779748 13 1 -0.000049069 0.000143626 0.000719406 14 6 0.000092494 0.000267980 -0.001464388 15 1 -0.000630158 0.000439947 -0.000760300 16 1 0.000095387 0.000079595 0.000266641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842265 RMS 0.000742768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890401 RMS 0.000398005 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00003 0.00144 0.00277 0.00385 0.00998 Eigenvalues --- 0.01322 0.01442 0.01575 0.01711 0.01806 Eigenvalues --- 0.01910 0.02186 0.02294 0.02427 0.02616 Eigenvalues --- 0.03141 0.03785 0.04144 0.04309 0.04633 Eigenvalues --- 0.05963 0.06326 0.07448 0.08086 0.08714 Eigenvalues --- 0.09663 0.10581 0.11251 0.26160 0.28577 Eigenvalues --- 0.29185 0.30746 0.31903 0.33749 0.35249 Eigenvalues --- 0.35452 0.36553 0.37061 0.41001 0.60465 Eigenvalues --- 0.70453 0.77346 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D49 D47 1 0.57322 0.21943 -0.19104 -0.18986 -0.18968 D50 A10 R10 A12 A4 1 -0.18849 0.15393 -0.15287 -0.14933 0.14619 RFO step: Lambda0=4.160730137D-05 Lambda=-2.73548381D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.149 Iteration 1 RMS(Cart)= 0.02620911 RMS(Int)= 0.00303838 Iteration 2 RMS(Cart)= 0.00268608 RMS(Int)= 0.00018890 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00018885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07653 -0.00030 0.00000 -0.00018 -0.00005 2.07648 R2 2.07415 0.00058 0.00000 -0.00004 -0.00006 2.07408 R3 2.50644 0.00029 0.00000 -0.00070 -0.00056 2.50587 R4 5.62638 0.00107 0.00000 -0.01121 -0.01121 5.61517 R5 5.64477 0.00189 0.00000 0.07181 0.07201 5.71677 R6 2.07519 -0.00008 0.00000 -0.00078 -0.00041 2.07478 R7 2.07410 0.00040 0.00000 0.00006 0.00002 2.07412 R8 5.80012 0.00123 0.00000 0.10680 0.10673 5.90685 R9 6.60839 0.00157 0.00000 0.23986 0.23934 6.84773 R10 4.46450 0.00107 0.00000 -0.01685 -0.01644 4.44805 R11 2.07471 -0.00008 0.00000 0.00004 -0.00007 2.07464 R12 2.07399 0.00001 0.00000 0.00008 0.00008 2.07407 R13 2.51887 0.00086 0.00000 0.00002 -0.00011 2.51876 R14 2.08723 0.00004 0.00000 0.00013 0.00013 2.08737 R15 2.74695 0.00045 0.00000 0.00119 0.00123 2.74818 R16 2.08738 -0.00006 0.00000 0.00001 0.00001 2.08739 R17 2.51994 0.00050 0.00000 -0.00048 -0.00053 2.51942 R18 2.07877 -0.00036 0.00000 0.00012 0.00030 2.07907 R19 2.07373 0.00003 0.00000 0.00003 0.00003 2.07376 A1 1.99648 -0.00005 0.00000 -0.00050 -0.00032 1.99616 A2 2.14390 0.00005 0.00000 -0.00104 -0.00084 2.14306 A3 2.14225 0.00000 0.00000 0.00158 0.00120 2.14345 A4 1.62208 0.00015 0.00000 0.04637 0.04671 1.66878 A5 1.40081 0.00045 0.00000 -0.02350 -0.02355 1.37726 A6 2.13887 -0.00006 0.00000 0.00033 0.00034 2.13921 A7 2.14249 0.00010 0.00000 -0.00077 -0.00126 2.14123 A8 1.61309 0.00004 0.00000 -0.02266 -0.02248 1.59061 A9 2.00128 -0.00004 0.00000 0.00054 0.00100 2.00229 A10 1.91099 -0.00034 0.00000 0.04693 0.04706 1.95805 A11 1.15201 0.00022 0.00000 -0.01870 -0.01883 1.13318 A12 1.22483 0.00033 0.00000 -0.04655 -0.04655 1.17828 A13 1.61932 -0.00018 0.00000 0.02531 0.02545 1.64477 A14 2.01064 -0.00001 0.00000 -0.00057 -0.00051 2.01013 A15 2.14074 -0.00003 0.00000 0.00115 0.00103 2.14176 A16 2.13180 0.00004 0.00000 -0.00058 -0.00052 2.13129 A17 1.47981 0.00045 0.00000 -0.02182 -0.02223 1.45758 A18 1.17719 -0.00005 0.00000 0.00535 0.00539 1.18258 A19 1.48548 0.00043 0.00000 -0.01654 -0.01657 1.46891 A20 2.08800 -0.00045 0.00000 0.01336 0.01334 2.10134 A21 2.11066 0.00002 0.00000 0.00025 0.00027 2.11093 A22 2.17312 0.00000 0.00000 0.00080 0.00059 2.17371 A23 1.99938 -0.00001 0.00000 -0.00106 -0.00087 1.99852 A24 1.23593 0.00044 0.00000 -0.01688 -0.01677 1.21916 A25 2.06336 0.00007 0.00000 0.03834 0.03842 2.10178 A26 1.44917 -0.00042 0.00000 -0.01744 -0.01755 1.43161 A27 1.99993 -0.00018 0.00000 -0.00027 0.00000 1.99993 A28 2.17226 0.00020 0.00000 -0.00076 -0.00123 2.17102 A29 2.11099 -0.00003 0.00000 0.00102 0.00122 2.11222 A30 1.52580 0.00037 0.00000 0.01436 0.01438 1.54017 A31 1.00974 -0.00019 0.00000 -0.03368 -0.03373 0.97601 A32 2.18460 -0.00028 0.00000 0.01489 0.01469 2.19929 A33 2.13727 0.00006 0.00000 -0.00020 -0.00031 2.13696 A34 2.13176 0.00006 0.00000 -0.00014 -0.00042 2.13134 A35 2.01411 -0.00012 0.00000 0.00033 0.00072 2.01483 A36 1.78283 0.00046 0.00000 0.04476 0.04496 1.82780 D1 1.23756 -0.00031 0.00000 -0.00807 -0.00827 1.22929 D2 -1.86918 -0.00008 0.00000 -0.00930 -0.00953 -1.87871 D3 -1.76953 0.00023 0.00000 0.04704 0.04708 -1.72245 D4 1.33725 0.00001 0.00000 0.04820 0.04830 1.38555 D5 3.10839 -0.00014 0.00000 0.00512 0.00535 3.11374 D6 0.00415 0.00001 0.00000 0.00198 0.00214 0.00629 D7 1.10061 0.00028 0.00000 -0.03656 -0.03663 1.06398 D8 0.00453 0.00011 0.00000 0.00384 0.00402 0.00855 D9 -3.09971 0.00026 0.00000 0.00070 0.00082 -3.09889 D10 -2.00324 0.00052 0.00000 -0.03783 -0.03796 -2.04120 D11 -0.23871 -0.00024 0.00000 0.02656 0.02653 -0.21218 D12 1.85446 -0.00018 0.00000 0.00965 0.00983 1.86429 D13 -2.22176 -0.00039 0.00000 0.01732 0.01754 -2.20422 D14 -0.20512 -0.00023 0.00000 0.00870 0.00893 -0.19619 D15 -1.57314 0.00026 0.00000 -0.00363 -0.00377 -1.57691 D16 1.53389 0.00012 0.00000 -0.00075 -0.00084 1.53304 D17 0.28053 0.00001 0.00000 0.00290 0.00329 0.28383 D18 0.94386 0.00040 0.00000 -0.03592 -0.03591 0.90794 D19 -2.16309 0.00054 0.00000 -0.03884 -0.03888 -2.20197 D20 -0.39349 0.00024 0.00000 0.00824 0.00839 -0.38511 D21 1.44428 -0.00033 0.00000 -0.02304 -0.02341 1.42087 D22 -0.85103 -0.00019 0.00000 -0.03092 -0.03127 -0.88231 D23 -2.59971 -0.00007 0.00000 -0.00342 -0.00343 -2.60314 D24 -0.75288 -0.00017 0.00000 -0.02728 -0.02753 -0.78041 D25 -3.04820 -0.00004 0.00000 -0.03516 -0.03540 -3.08359 D26 1.48631 0.00008 0.00000 -0.00766 -0.00756 1.47876 D27 -2.65681 -0.00029 0.00000 -0.00740 -0.00732 -2.66413 D28 1.33106 -0.00016 0.00000 -0.01528 -0.01519 1.31587 D29 -0.41762 -0.00004 0.00000 0.01222 0.01265 -0.40496 D30 1.62325 0.00009 0.00000 0.00577 0.00598 1.62923 D31 -2.77054 0.00008 0.00000 -0.00940 -0.00948 -2.78002 D32 -0.65004 -0.00017 0.00000 -0.01078 -0.01091 -0.66095 D33 1.59383 -0.00014 0.00000 0.00761 0.00754 1.60138 D34 -1.64318 0.00007 0.00000 -0.00196 -0.00191 -1.64509 D35 1.49313 -0.00008 0.00000 -0.00092 -0.00095 1.49218 D36 -1.91677 0.00053 0.00000 -0.02085 -0.02078 -1.93755 D37 -3.12314 0.00001 0.00000 -0.00268 -0.00259 -3.12573 D38 0.02680 -0.00006 0.00000 -0.00153 -0.00143 0.02538 D39 1.21917 0.00036 0.00000 -0.01974 -0.01974 1.19943 D40 0.01280 -0.00016 0.00000 -0.00158 -0.00156 0.01125 D41 -3.12044 -0.00022 0.00000 -0.00042 -0.00039 -3.12083 D42 -0.56136 0.00040 0.00000 0.00618 0.00643 -0.55493 D43 -2.53432 0.00013 0.00000 -0.03073 -0.03070 -2.56501 D44 0.60378 0.00007 0.00000 -0.03263 -0.03263 0.57115 D45 -1.98731 0.00075 0.00000 -0.00934 -0.00911 -1.99642 D46 2.32292 0.00048 0.00000 -0.04625 -0.04624 2.27668 D47 -0.82216 0.00042 0.00000 -0.04815 -0.04817 -0.87034 D48 1.16216 0.00068 0.00000 -0.00826 -0.00802 1.15414 D49 -0.81079 0.00041 0.00000 -0.04516 -0.04515 -0.85594 D50 2.32731 0.00036 0.00000 -0.04707 -0.04708 2.28023 D51 0.20535 0.00002 0.00000 -0.00459 -0.00469 0.20066 D52 1.05552 0.00006 0.00000 -0.03677 -0.03689 1.01862 D53 -2.07649 0.00006 0.00000 -0.03487 -0.03495 -2.11144 D54 -0.85857 -0.00010 0.00000 0.03217 0.03219 -0.82638 D55 -0.00841 -0.00006 0.00000 -0.00002 -0.00001 -0.00842 D56 -3.14041 -0.00006 0.00000 0.00189 0.00193 -3.13848 D57 2.27932 -0.00016 0.00000 0.03014 0.03014 2.30946 D58 3.12948 -0.00012 0.00000 -0.00204 -0.00206 3.12742 D59 -0.00252 -0.00012 0.00000 -0.00013 -0.00012 -0.00265 D60 -0.43536 -0.00005 0.00000 -0.00064 -0.00094 -0.43630 D61 -1.52517 -0.00038 0.00000 0.01172 0.01165 -1.51352 D62 1.60743 -0.00038 0.00000 0.00993 0.00982 1.61726 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.161651 0.001800 NO RMS Displacement 0.028074 0.001200 NO Predicted change in Energy=-3.855584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361335 -1.004648 0.845627 2 1 0 -0.497369 -1.214433 0.199891 3 1 0 -2.029538 -1.861448 1.000650 4 6 0 -1.598105 0.193792 1.361469 5 1 0 -2.476308 0.405665 1.985414 6 1 0 -0.949364 1.058846 1.173089 7 6 0 -2.922682 -1.468617 -1.630627 8 1 0 -2.063776 -1.449649 -2.314146 9 1 0 -3.269876 -2.469828 -1.344886 10 6 0 -3.503582 -0.359785 -1.172815 11 1 0 -4.357386 -0.412794 -0.474016 12 6 0 -3.103661 0.990625 -1.535266 13 1 0 -3.933805 1.645827 -1.854193 14 6 0 -1.849675 1.441448 -1.493439 15 1 0 -1.007334 0.813404 -1.167170 16 1 0 -1.589958 2.470334 -1.773070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098827 0.000000 3 H 1.097558 1.845911 0.000000 4 C 1.326051 2.131661 2.130806 0.000000 5 H 2.128677 3.119136 2.511805 1.097924 0.000000 6 H 2.129544 2.513804 3.118433 1.097575 1.848804 7 C 2.963934 3.049188 2.806357 3.670251 4.097309 8 H 3.267355 2.971420 3.340452 4.053133 4.700914 9 H 3.253864 3.413085 2.722150 4.148981 4.470918 10 C 3.013168 3.413512 3.025185 3.218678 3.408169 11 H 3.326871 3.999563 3.113215 3.369062 3.202675 12 C 3.561666 3.829596 3.964710 3.360463 3.623663 13 H 4.575112 4.920309 4.906866 4.231357 4.290091 14 C 3.419516 3.427798 4.142698 3.125769 3.683467 15 H 2.735321 2.498208 3.591542 2.669634 3.501846 16 H 4.357218 4.320166 5.162469 3.874023 4.378890 6 7 8 9 10 6 H 0.000000 7 C 4.259445 0.000000 8 H 4.437935 1.097851 0.000000 9 H 4.916962 1.097550 1.853350 0.000000 10 C 3.746974 1.332871 2.136231 2.129909 0.000000 11 H 4.061193 2.123885 3.117979 2.484448 1.104586 12 C 3.461334 2.467735 2.764589 3.469670 1.454274 13 H 4.291372 3.282090 3.645619 4.199859 2.161445 14 C 2.840302 3.104616 3.012946 4.163787 2.466302 15 H 2.353809 3.015123 2.748278 3.991277 2.758198 16 H 3.329041 4.160743 3.985416 5.235521 3.468694 11 12 13 14 15 11 H 0.000000 12 C 2.160477 0.000000 13 H 2.514404 1.104601 0.000000 14 C 3.281165 1.333218 2.124973 0.000000 15 H 3.634126 2.135764 3.119160 1.100195 0.000000 16 H 4.202217 2.130114 2.485963 1.097385 1.857952 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 -1.904058 -0.438870 0.295490 2 1 0 -1.808324 -0.438881 1.390139 3 1 0 -1.941313 -1.438619 -0.155897 4 6 0 -1.931781 0.675368 -0.422921 5 1 0 -2.001876 0.670540 -1.518595 6 1 0 -1.855088 1.673208 0.027751 7 6 0 0.807347 -1.633339 0.375699 8 1 0 0.994977 -1.423092 1.436768 9 1 0 0.473988 -2.655296 0.154134 10 6 0 0.965905 -0.717066 -0.579209 11 1 0 0.754376 -0.956193 -1.636652 12 6 0 1.427707 0.642575 -0.348930 13 1 0 2.247950 0.968097 -1.013296 14 6 0 0.924282 1.462746 0.573758 15 1 0 0.098969 1.167459 1.238658 16 1 0 1.299934 2.484295 0.713673 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9715165 2.6359709 1.9003205 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7062044119 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000579 -0.004662 0.000309 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816010914252E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106971 -0.000527851 0.000198195 2 1 0.000289034 0.000018354 0.000735965 3 1 0.000157003 -0.000662342 0.000974325 4 6 0.000260913 -0.000237721 0.001685071 5 1 0.000339886 0.000071684 0.000806388 6 1 0.000845781 0.000338936 0.001076463 7 6 0.000352612 -0.000590784 -0.000138117 8 1 -0.000343015 0.000043062 -0.000323618 9 1 0.000041001 -0.000016639 0.000022946 10 6 -0.001690057 0.001064407 -0.001519631 11 1 -0.000687073 -0.000054087 -0.000809809 12 6 -0.000248299 -0.000389880 -0.001531777 13 1 -0.000052571 0.000101281 0.000678285 14 6 0.000144108 0.000291563 -0.001278745 15 1 -0.000678389 0.000500286 -0.000821538 16 1 0.000162095 0.000049733 0.000245597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690057 RMS 0.000702710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814163 RMS 0.000372049 Search for a saddle point. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.00143 0.00276 0.00381 0.00996 Eigenvalues --- 0.01320 0.01442 0.01565 0.01709 0.01800 Eigenvalues --- 0.01905 0.02183 0.02278 0.02421 0.02611 Eigenvalues --- 0.03125 0.03759 0.04093 0.04274 0.04555 Eigenvalues --- 0.05923 0.06299 0.07336 0.08052 0.08696 Eigenvalues --- 0.09663 0.10496 0.11240 0.25897 0.28485 Eigenvalues --- 0.29121 0.30635 0.31637 0.33695 0.35242 Eigenvalues --- 0.35446 0.36539 0.37050 0.40945 0.60258 Eigenvalues --- 0.70362 0.77299 Eigenvectors required to have negative eigenvalues: R9 R8 D47 D46 D50 1 0.57783 0.22309 -0.18621 -0.18583 -0.18544 D49 A10 A4 A12 D7 1 -0.18507 0.15316 0.15127 -0.14897 -0.14639 RFO step: Lambda0=8.903803739D-05 Lambda=-2.50812429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.162 Iteration 1 RMS(Cart)= 0.03966005 RMS(Int)= 0.00107216 Iteration 2 RMS(Cart)= 0.00107643 RMS(Int)= 0.00044959 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00044959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07648 -0.00018 0.00000 -0.00094 -0.00082 2.07566 R2 2.07408 0.00052 0.00000 0.00021 0.00014 2.07422 R3 2.50587 0.00060 0.00000 -0.00059 -0.00053 2.50534 R4 5.61517 0.00094 0.00000 0.04790 0.04778 5.66295 R5 5.71677 0.00181 0.00000 0.01363 0.01414 5.73091 R6 2.07478 -0.00004 0.00000 -0.00110 -0.00042 2.07436 R7 2.07412 0.00045 0.00000 -0.00061 -0.00049 2.07363 R8 5.90685 0.00110 0.00000 -0.06023 -0.06028 5.84657 R9 6.84773 0.00142 0.00000 -0.19558 -0.19651 6.65122 R10 4.44805 0.00107 0.00000 0.09657 0.09731 4.54536 R11 2.07464 -0.00010 0.00000 0.00076 0.00069 2.07533 R12 2.07407 0.00001 0.00000 -0.00001 -0.00001 2.07406 R13 2.51876 0.00054 0.00000 0.00104 0.00086 2.51962 R14 2.08737 0.00002 0.00000 0.00009 0.00009 2.08745 R15 2.74818 0.00012 0.00000 -0.00105 -0.00096 2.74722 R16 2.08739 -0.00010 0.00000 -0.00003 -0.00003 2.08737 R17 2.51942 0.00053 0.00000 0.00128 0.00102 2.52044 R18 2.07907 -0.00045 0.00000 0.00013 0.00010 2.07917 R19 2.07376 0.00002 0.00000 -0.00001 -0.00001 2.07375 A1 1.99616 -0.00005 0.00000 0.00110 0.00171 1.99787 A2 2.14306 0.00006 0.00000 -0.00175 -0.00128 2.14178 A3 2.14345 -0.00002 0.00000 0.00074 -0.00034 2.14311 A4 1.66878 0.00011 0.00000 -0.06685 -0.06675 1.60204 A5 1.37726 0.00041 0.00000 0.04759 0.04731 1.42457 A6 2.13921 -0.00002 0.00000 -0.00002 -0.00043 2.13878 A7 2.14123 0.00009 0.00000 0.00208 0.00082 2.14205 A8 1.59061 -0.00004 0.00000 0.02696 0.02744 1.61805 A9 2.00229 -0.00008 0.00000 -0.00198 -0.00030 2.00198 A10 1.95805 -0.00030 0.00000 -0.07001 -0.06998 1.88807 A11 1.13318 0.00021 0.00000 0.04138 0.04139 1.17457 A12 1.17828 0.00027 0.00000 0.06690 0.06725 1.24553 A13 1.64477 -0.00019 0.00000 -0.04447 -0.04420 1.60056 A14 2.01013 -0.00001 0.00000 -0.00044 -0.00045 2.00968 A15 2.14176 -0.00004 0.00000 0.00083 0.00085 2.14261 A16 2.13129 0.00004 0.00000 -0.00038 -0.00039 2.13089 A17 1.45758 0.00047 0.00000 0.05507 0.05457 1.51215 A18 1.18258 -0.00004 0.00000 -0.02109 -0.02115 1.16144 A19 1.46891 0.00043 0.00000 0.05209 0.05221 1.52112 A20 2.10134 -0.00044 0.00000 -0.03432 -0.03421 2.06713 A21 2.11093 0.00005 0.00000 -0.00256 -0.00247 2.10846 A22 2.17371 -0.00005 0.00000 0.00323 0.00245 2.17616 A23 1.99852 0.00000 0.00000 -0.00068 0.00002 1.99854 A24 1.21916 0.00048 0.00000 0.03673 0.03684 1.25600 A25 2.10178 0.00003 0.00000 -0.04725 -0.04713 2.05465 A26 1.43161 -0.00037 0.00000 0.00391 0.00340 1.43501 A27 1.99993 -0.00024 0.00000 0.00015 0.00111 2.00104 A28 2.17102 0.00029 0.00000 0.00229 0.00119 2.17221 A29 2.11222 -0.00005 0.00000 -0.00245 -0.00231 2.10990 A30 1.54017 0.00031 0.00000 0.00288 0.00309 1.54327 A31 0.97601 -0.00015 0.00000 0.03141 0.03140 1.00741 A32 2.19929 -0.00027 0.00000 -0.03733 -0.03786 2.16142 A33 2.13696 0.00004 0.00000 0.00156 0.00088 2.13785 A34 2.13134 0.00012 0.00000 -0.00021 -0.00043 2.13091 A35 2.01483 -0.00015 0.00000 -0.00137 -0.00048 2.01435 A36 1.82780 0.00043 0.00000 -0.03627 -0.03612 1.79168 D1 1.22929 -0.00023 0.00000 0.00987 0.00950 1.23879 D2 -1.87871 0.00000 0.00000 0.00685 0.00655 -1.87216 D3 -1.72245 0.00023 0.00000 -0.05993 -0.05980 -1.78225 D4 1.38555 0.00000 0.00000 -0.05696 -0.05687 1.32868 D5 3.11374 -0.00017 0.00000 0.00746 0.00775 3.12148 D6 0.00629 0.00002 0.00000 0.00452 0.00462 0.01091 D7 1.06398 0.00023 0.00000 0.07448 0.07445 1.13843 D8 0.00855 0.00007 0.00000 0.00419 0.00452 0.01307 D9 -3.09889 0.00027 0.00000 0.00124 0.00139 -3.09750 D10 -2.04120 0.00048 0.00000 0.07121 0.07122 -1.96998 D11 -0.21218 -0.00025 0.00000 -0.03613 -0.03653 -0.24871 D12 1.86429 -0.00020 0.00000 -0.02188 -0.02115 1.84314 D13 -2.20422 -0.00038 0.00000 -0.04632 -0.04567 -2.24989 D14 -0.19619 -0.00019 0.00000 -0.02141 -0.02129 -0.21748 D15 -1.57691 0.00033 0.00000 0.01047 0.01028 -1.56663 D16 1.53304 0.00015 0.00000 0.01327 0.01320 1.54624 D17 0.28383 0.00003 0.00000 -0.00868 -0.00781 0.27602 D18 0.90794 0.00031 0.00000 0.06815 0.06775 0.97569 D19 -2.20197 0.00049 0.00000 0.06538 0.06485 -2.13712 D20 -0.38511 0.00025 0.00000 -0.00035 -0.00045 -0.38555 D21 1.42087 -0.00034 0.00000 0.02234 0.02142 1.44229 D22 -0.88231 -0.00020 0.00000 0.04331 0.04230 -0.84001 D23 -2.60314 -0.00006 0.00000 0.00386 0.00361 -2.59953 D24 -0.78041 -0.00020 0.00000 0.03092 0.03029 -0.75012 D25 -3.08359 -0.00007 0.00000 0.05188 0.05117 -3.03242 D26 1.47876 0.00008 0.00000 0.01244 0.01248 1.49124 D27 -2.66413 -0.00028 0.00000 -0.00349 -0.00314 -2.66728 D28 1.31587 -0.00015 0.00000 0.01747 0.01774 1.33361 D29 -0.40496 0.00000 0.00000 -0.02197 -0.02095 -0.42592 D30 1.62923 0.00012 0.00000 -0.00863 -0.00859 1.62063 D31 -2.78002 0.00007 0.00000 0.01941 0.01865 -2.76136 D32 -0.66095 -0.00020 0.00000 0.00969 0.00967 -0.65128 D33 1.60138 -0.00015 0.00000 -0.01404 -0.01384 1.58754 D34 -1.64509 0.00010 0.00000 0.01289 0.01277 -1.63232 D35 1.49218 -0.00002 0.00000 0.01682 0.01662 1.50880 D36 -1.93755 0.00049 0.00000 0.04630 0.04640 -1.89115 D37 -3.12573 -0.00002 0.00000 -0.00871 -0.00867 -3.13440 D38 0.02538 -0.00007 0.00000 -0.00837 -0.00835 0.01703 D39 1.19943 0.00036 0.00000 0.05050 0.05051 1.24994 D40 0.01125 -0.00015 0.00000 -0.00450 -0.00456 0.00669 D41 -3.12083 -0.00019 0.00000 -0.00417 -0.00424 -3.12507 D42 -0.55493 0.00031 0.00000 0.01093 0.01143 -0.54350 D43 -2.56501 0.00007 0.00000 0.05146 0.05133 -2.51368 D44 0.57115 0.00003 0.00000 0.04905 0.04887 0.62002 D45 -1.99642 0.00066 0.00000 0.05822 0.05873 -1.93769 D46 2.27668 0.00042 0.00000 0.09874 0.09863 2.37531 D47 -0.87034 0.00038 0.00000 0.09634 0.09617 -0.77417 D48 1.15414 0.00062 0.00000 0.05855 0.05904 1.21319 D49 -0.85594 0.00038 0.00000 0.09907 0.09894 -0.75700 D50 2.28023 0.00034 0.00000 0.09667 0.09648 2.37671 D51 0.20066 0.00003 0.00000 0.00505 0.00466 0.20532 D52 1.01862 0.00008 0.00000 0.04891 0.04869 1.06731 D53 -2.11144 0.00007 0.00000 0.05114 0.05107 -2.06037 D54 -0.82638 -0.00013 0.00000 -0.04639 -0.04668 -0.87306 D55 -0.00842 -0.00008 0.00000 -0.00253 -0.00265 -0.01107 D56 -3.13848 -0.00009 0.00000 -0.00029 -0.00027 -3.13875 D57 2.30946 -0.00017 0.00000 -0.04893 -0.04928 2.26018 D58 3.12742 -0.00012 0.00000 -0.00507 -0.00524 3.12218 D59 -0.00265 -0.00013 0.00000 -0.00283 -0.00287 -0.00551 D60 -0.43630 -0.00007 0.00000 0.00356 0.00366 -0.43264 D61 -1.51352 -0.00036 0.00000 -0.03349 -0.03335 -1.54687 D62 1.61726 -0.00035 0.00000 -0.03558 -0.03558 1.58168 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.151315 0.001800 NO RMS Displacement 0.039649 0.001200 NO Predicted change in Energy=-3.677253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338467 -1.006894 0.858324 2 1 0 -0.439853 -1.245855 0.273643 3 1 0 -2.033475 -1.846588 0.987437 4 6 0 -1.580392 0.205522 1.337059 5 1 0 -2.488326 0.445659 1.905342 6 1 0 -0.904212 1.054024 1.172950 7 6 0 -2.919414 -1.463953 -1.624974 8 1 0 -2.025476 -1.434234 -2.262209 9 1 0 -3.275361 -2.469733 -1.367458 10 6 0 -3.533164 -0.362672 -1.191092 11 1 0 -4.426935 -0.430225 -0.545474 12 6 0 -3.122871 0.994363 -1.512899 13 1 0 -3.950986 1.675201 -1.778977 14 6 0 -1.861177 1.426333 -1.491865 15 1 0 -1.018433 0.776066 -1.213507 16 1 0 -1.595212 2.461726 -1.739789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098391 0.000000 3 H 1.097631 1.846622 0.000000 4 C 1.325770 2.130299 2.130417 0.000000 5 H 2.127987 3.117675 2.510744 1.097705 0.000000 6 H 2.129541 2.512732 3.118205 1.097318 1.848222 7 C 2.979105 3.130581 2.784957 3.654280 4.036779 8 H 3.223714 2.996704 3.275713 3.980155 4.595292 9 H 3.293260 3.497313 2.734249 4.164651 4.453106 10 C 3.071127 3.534691 3.032666 3.244643 3.366450 11 H 3.441196 4.151269 3.175619 3.471443 3.245286 12 C 3.579361 3.925416 3.938206 3.335232 3.519672 13 H 4.579765 5.007382 4.871642 4.182027 4.150344 14 C 3.423040 3.503965 4.109579 3.093869 3.591107 15 H 2.752063 2.575759 3.571103 2.673331 3.463664 16 H 4.341363 4.374347 5.117754 3.815451 4.260183 6 7 8 9 10 6 H 0.000000 7 C 4.269616 0.000000 8 H 4.387366 1.098216 0.000000 9 H 4.949028 1.097546 1.853389 0.000000 10 C 3.808820 1.333328 2.137443 2.130088 0.000000 11 H 4.191128 2.122859 3.118047 2.482211 1.104632 12 C 3.484220 2.469265 2.768362 3.470500 1.453769 13 H 4.287489 3.307891 3.689132 4.219751 2.161738 14 C 2.855807 3.080801 2.967030 4.146652 2.467092 15 H 2.405302 2.966600 2.645627 3.956341 2.760634 16 H 3.308044 4.144592 3.954308 5.223104 3.468998 11 12 13 14 15 11 H 0.000000 12 C 2.160080 0.000000 13 H 2.486137 1.104587 0.000000 14 C 3.305386 1.333758 2.124069 0.000000 15 H 3.676859 2.136808 3.118984 1.100249 0.000000 16 H 4.220003 2.130346 2.483913 1.097380 1.857712 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 -1.926414 -0.462778 0.264882 2 1 0 -1.930832 -0.475235 1.363194 3 1 0 -1.898737 -1.456268 -0.200954 4 6 0 -1.918216 0.660728 -0.438918 5 1 0 -1.895211 0.669892 -1.536343 6 1 0 -1.905223 1.653485 0.028383 7 6 0 0.818005 -1.614898 0.390772 8 1 0 0.924749 -1.379058 1.458040 9 1 0 0.532728 -2.651126 0.168385 10 6 0 1.018149 -0.713332 -0.570937 11 1 0 0.895166 -0.984190 -1.634761 12 6 0 1.415601 0.666173 -0.341937 13 1 0 2.206388 1.036183 -1.018591 14 6 0 0.887612 1.458533 0.592035 15 1 0 0.086760 1.123127 1.267821 16 1 0 1.215796 2.496635 0.729446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9766419 2.6249539 1.9006442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6531272674 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.001086 0.009064 -0.006778 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812208754374E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325218 -0.000849130 0.000225618 2 1 0.000317130 -0.000081598 0.000411772 3 1 0.000150747 -0.000655025 0.000917062 4 6 0.000292947 0.000015616 0.001810578 5 1 0.000027613 0.000200031 0.000748101 6 1 0.000932068 0.000421890 0.001001967 7 6 0.000304184 -0.000402756 -0.000342647 8 1 -0.000381810 0.000140739 0.000008205 9 1 0.000033515 -0.000021029 0.000021632 10 6 -0.001652997 0.001228992 -0.001581872 11 1 -0.000533637 -0.000062154 -0.000705879 12 6 -0.000228957 -0.000592248 -0.001386097 13 1 -0.000018219 -0.000000907 0.000502883 14 6 0.000058347 0.000167497 -0.001093420 15 1 -0.000792138 0.000454249 -0.000739058 16 1 0.000165991 0.000035833 0.000201156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810578 RMS 0.000698793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837322 RMS 0.000371278 Search for a saddle point. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00131 0.00231 0.00373 0.00999 Eigenvalues --- 0.01323 0.01443 0.01580 0.01712 0.01808 Eigenvalues --- 0.01911 0.02187 0.02298 0.02428 0.02618 Eigenvalues --- 0.03142 0.03790 0.04168 0.04332 0.04662 Eigenvalues --- 0.05984 0.06344 0.07493 0.08131 0.08726 Eigenvalues --- 0.09657 0.10652 0.11254 0.26258 0.28536 Eigenvalues --- 0.29172 0.30800 0.31991 0.33759 0.35253 Eigenvalues --- 0.35457 0.36553 0.37070 0.41050 0.60426 Eigenvalues --- 0.70553 0.77419 Eigenvectors required to have negative eigenvalues: R9 D46 D49 D47 D50 1 0.53408 -0.20026 -0.19989 -0.19941 -0.19904 R8 R10 A10 D7 A4 1 0.19027 -0.18232 0.15552 -0.15280 0.15267 RFO step: Lambda0=3.287073978D-04 Lambda=-2.61473317D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.02474335 RMS(Int)= 0.00293062 Iteration 2 RMS(Cart)= 0.00260129 RMS(Int)= 0.00012849 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00012842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07566 -0.00002 0.00000 0.00084 0.00095 2.07661 R2 2.07422 0.00056 0.00000 0.00005 0.00005 2.07427 R3 2.50534 0.00098 0.00000 0.00074 0.00088 2.50622 R4 5.66295 0.00079 0.00000 -0.00266 -0.00265 5.66030 R5 5.73091 0.00184 0.00000 0.09656 0.09663 5.82754 R6 2.07436 0.00023 0.00000 0.00029 0.00051 2.07487 R7 2.07363 0.00053 0.00000 0.00041 0.00030 2.07393 R8 5.84657 0.00099 0.00000 0.11465 0.11457 5.96114 R9 6.65122 0.00138 0.00000 0.23850 0.23818 6.88940 R10 4.54536 0.00102 0.00000 0.01273 0.01306 4.55843 R11 2.07533 -0.00026 0.00000 -0.00031 -0.00040 2.07493 R12 2.07406 0.00001 0.00000 -0.00001 -0.00001 2.07405 R13 2.51962 0.00032 0.00000 -0.00060 -0.00072 2.51890 R14 2.08745 0.00002 0.00000 -0.00004 -0.00004 2.08741 R15 2.74722 -0.00019 0.00000 -0.00086 -0.00089 2.74634 R16 2.08737 -0.00011 0.00000 0.00016 0.00016 2.08752 R17 2.52044 0.00038 0.00000 -0.00001 0.00002 2.52045 R18 2.07917 -0.00052 0.00000 -0.00042 -0.00025 2.07892 R19 2.07375 0.00003 0.00000 0.00010 0.00010 2.07384 A1 1.99787 0.00000 0.00000 -0.00106 -0.00098 1.99689 A2 2.14178 0.00011 0.00000 -0.00100 -0.00091 2.14087 A3 2.14311 -0.00012 0.00000 0.00212 0.00194 2.14505 A4 1.60204 0.00002 0.00000 0.03777 0.03808 1.64011 A5 1.42457 0.00041 0.00000 -0.01382 -0.01384 1.41073 A6 2.13878 0.00004 0.00000 0.00314 0.00324 2.14202 A7 2.14205 0.00001 0.00000 -0.00181 -0.00207 2.13998 A8 1.61805 -0.00013 0.00000 -0.02244 -0.02234 1.59571 A9 2.00198 -0.00006 0.00000 -0.00127 -0.00112 2.00087 A10 1.88807 -0.00034 0.00000 0.03513 0.03526 1.92333 A11 1.17457 0.00025 0.00000 -0.00877 -0.00893 1.16564 A12 1.24553 0.00027 0.00000 -0.03640 -0.03646 1.20907 A13 1.60056 -0.00026 0.00000 0.01614 0.01621 1.61677 A14 2.00968 0.00000 0.00000 0.00031 0.00036 2.01003 A15 2.14261 -0.00005 0.00000 -0.00075 -0.00085 2.14177 A16 2.13089 0.00005 0.00000 0.00044 0.00049 2.13138 A17 1.51215 0.00058 0.00000 -0.00735 -0.00763 1.50453 A18 1.16144 -0.00006 0.00000 0.00044 0.00048 1.16192 A19 1.52112 0.00042 0.00000 -0.00280 -0.00283 1.51829 A20 2.06713 -0.00040 0.00000 0.00390 0.00387 2.07100 A21 2.10846 0.00008 0.00000 0.00107 0.00109 2.10955 A22 2.17616 -0.00014 0.00000 -0.00122 -0.00133 2.17483 A23 1.99854 0.00006 0.00000 0.00014 0.00023 1.99876 A24 1.25600 0.00051 0.00000 -0.00789 -0.00778 1.24822 A25 2.05465 0.00001 0.00000 0.03342 0.03346 2.08811 A26 1.43501 -0.00036 0.00000 -0.02135 -0.02136 1.41365 A27 2.00104 -0.00026 0.00000 -0.00152 -0.00143 1.99962 A28 2.17221 0.00030 0.00000 0.00142 0.00112 2.17334 A29 2.10990 -0.00004 0.00000 0.00008 0.00028 2.11018 A30 1.54327 0.00035 0.00000 0.01969 0.01967 1.56293 A31 1.00741 -0.00018 0.00000 -0.03229 -0.03235 0.97506 A32 2.16142 -0.00026 0.00000 0.00685 0.00673 2.16815 A33 2.13785 0.00004 0.00000 0.00100 0.00105 2.13889 A34 2.13091 0.00008 0.00000 -0.00013 -0.00034 2.13057 A35 2.01435 -0.00012 0.00000 -0.00090 -0.00073 2.01362 A36 1.79168 0.00046 0.00000 0.04534 0.04549 1.83717 D1 1.23879 -0.00020 0.00000 -0.00674 -0.00687 1.23192 D2 -1.87216 0.00011 0.00000 -0.00862 -0.00880 -1.88096 D3 -1.78225 0.00024 0.00000 0.04154 0.04155 -1.74070 D4 1.32868 -0.00006 0.00000 0.04335 0.04342 1.37210 D5 3.12148 -0.00030 0.00000 0.00428 0.00444 3.12592 D6 0.01091 -0.00001 0.00000 0.00174 0.00187 0.01278 D7 1.13843 0.00020 0.00000 -0.02393 -0.02402 1.11441 D8 0.01307 0.00003 0.00000 0.00231 0.00240 0.01547 D9 -3.09750 0.00032 0.00000 -0.00023 -0.00016 -3.09767 D10 -1.96998 0.00053 0.00000 -0.02590 -0.02605 -1.99604 D11 -0.24871 -0.00029 0.00000 0.01880 0.01876 -0.22995 D12 1.84314 -0.00026 0.00000 0.00508 0.00514 1.84828 D13 -2.24989 -0.00038 0.00000 0.00773 0.00783 -2.24206 D14 -0.21748 -0.00016 0.00000 0.00711 0.00727 -0.21021 D15 -1.56663 0.00042 0.00000 0.00224 0.00203 -1.56460 D16 1.54624 0.00015 0.00000 0.00457 0.00438 1.55062 D17 0.27602 0.00002 0.00000 0.00130 0.00150 0.27752 D18 0.97569 0.00026 0.00000 -0.02434 -0.02428 0.95142 D19 -2.13712 0.00053 0.00000 -0.02677 -0.02673 -2.16384 D20 -0.38555 0.00025 0.00000 0.01071 0.01084 -0.37471 D21 1.44229 -0.00029 0.00000 -0.02183 -0.02207 1.42022 D22 -0.84001 -0.00015 0.00000 -0.02502 -0.02522 -0.86522 D23 -2.59953 -0.00002 0.00000 -0.00217 -0.00218 -2.60172 D24 -0.75012 -0.00018 0.00000 -0.02574 -0.02587 -0.77600 D25 -3.03242 -0.00003 0.00000 -0.02893 -0.02902 -3.06144 D26 1.49124 0.00009 0.00000 -0.00609 -0.00599 1.48525 D27 -2.66728 -0.00027 0.00000 -0.01115 -0.01116 -2.67844 D28 1.33361 -0.00013 0.00000 -0.01434 -0.01431 1.31930 D29 -0.42592 0.00000 0.00000 0.00851 0.00872 -0.41719 D30 1.62063 0.00013 0.00000 0.00490 0.00501 1.62565 D31 -2.76136 0.00005 0.00000 -0.00582 -0.00574 -2.76710 D32 -0.65128 -0.00018 0.00000 -0.01187 -0.01200 -0.66328 D33 1.58754 -0.00012 0.00000 0.00382 0.00377 1.59131 D34 -1.63232 0.00018 0.00000 0.00233 0.00231 -1.63001 D35 1.50880 0.00005 0.00000 0.00376 0.00368 1.51248 D36 -1.89115 0.00049 0.00000 -0.00873 -0.00867 -1.89982 D37 -3.13440 0.00002 0.00000 -0.00462 -0.00453 -3.13893 D38 0.01703 -0.00001 0.00000 -0.00338 -0.00332 0.01370 D39 1.24994 0.00035 0.00000 -0.00720 -0.00721 1.24273 D40 0.00669 -0.00011 0.00000 -0.00309 -0.00308 0.00361 D41 -3.12507 -0.00014 0.00000 -0.00185 -0.00187 -3.12693 D42 -0.54350 0.00017 0.00000 0.00887 0.00900 -0.53449 D43 -2.51368 -0.00007 0.00000 -0.02568 -0.02564 -2.53933 D44 0.62002 -0.00006 0.00000 -0.02844 -0.02844 0.59159 D45 -1.93769 0.00055 0.00000 0.00645 0.00661 -1.93108 D46 2.37531 0.00030 0.00000 -0.02810 -0.02804 2.34727 D47 -0.77417 0.00032 0.00000 -0.03086 -0.03083 -0.80500 D48 1.21319 0.00052 0.00000 0.00761 0.00774 1.22093 D49 -0.75700 0.00027 0.00000 -0.02694 -0.02690 -0.78390 D50 2.37671 0.00029 0.00000 -0.02970 -0.02970 2.34701 D51 0.20532 0.00005 0.00000 -0.00348 -0.00351 0.20181 D52 1.06731 0.00009 0.00000 -0.02973 -0.02989 1.03742 D53 -2.06037 0.00007 0.00000 -0.02779 -0.02792 -2.08829 D54 -0.87306 -0.00017 0.00000 0.02588 0.02602 -0.84704 D55 -0.01107 -0.00012 0.00000 -0.00038 -0.00036 -0.01143 D56 -3.13875 -0.00015 0.00000 0.00157 0.00161 -3.13714 D57 2.26018 -0.00015 0.00000 0.02294 0.02305 2.28323 D58 3.12218 -0.00011 0.00000 -0.00331 -0.00333 3.11884 D59 -0.00551 -0.00014 0.00000 -0.00136 -0.00136 -0.00687 D60 -0.43264 -0.00010 0.00000 -0.00020 -0.00057 -0.43321 D61 -1.54687 -0.00042 0.00000 0.00299 0.00289 -1.54398 D62 1.58168 -0.00039 0.00000 0.00117 0.00104 1.58272 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.157367 0.001800 NO RMS Displacement 0.026876 0.001200 NO Predicted change in Energy=-5.382732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333655 -1.009703 0.874331 2 1 0 -0.455248 -1.235520 0.253865 3 1 0 -2.018816 -1.855535 1.015670 4 6 0 -1.561936 0.194708 1.380476 5 1 0 -2.446587 0.425145 1.988617 6 1 0 -0.894143 1.047296 1.202705 7 6 0 -2.927777 -1.463556 -1.637291 8 1 0 -2.038376 -1.439186 -2.280710 9 1 0 -3.281872 -2.466970 -1.368282 10 6 0 -3.538944 -0.358383 -1.210894 11 1 0 -4.430872 -0.418429 -0.562034 12 6 0 -3.127815 0.994332 -1.547365 13 1 0 -3.953949 1.665239 -1.843475 14 6 0 -1.869684 1.434931 -1.503618 15 1 0 -1.029453 0.796535 -1.192623 16 1 0 -1.604628 2.467836 -1.762861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098895 0.000000 3 H 1.097658 1.846485 0.000000 4 C 1.326236 2.130625 2.131975 0.000000 5 H 2.130502 3.119712 2.516170 1.097972 0.000000 6 H 2.128908 2.510812 3.118701 1.097478 1.847921 7 C 3.009227 3.121196 2.831617 3.704359 4.116545 8 H 3.261192 2.995304 3.322627 4.037436 4.676486 9 H 3.308850 3.483910 2.766295 4.195042 4.508969 10 C 3.104139 3.524779 3.083802 3.306005 3.470451 11 H 3.464896 4.139917 3.220627 3.518534 3.339884 12 C 3.619362 3.919092 3.990084 3.415206 3.645712 13 H 4.626849 5.005412 4.931055 4.275284 4.300571 14 C 3.452275 3.495810 4.146832 3.154498 3.680786 15 H 2.761763 2.559548 3.590107 2.695658 3.502354 16 H 4.372813 4.370710 5.155901 3.879369 4.353742 6 7 8 9 10 6 H 0.000000 7 C 4.301816 0.000000 8 H 4.430129 1.098006 0.000000 9 H 4.966014 1.097538 1.853415 0.000000 10 C 3.846604 1.332946 2.136433 2.130023 0.000000 11 H 4.215579 2.123149 3.117664 2.483296 1.104609 12 C 3.543300 2.467654 2.765264 3.469354 1.453299 13 H 4.361592 3.299227 3.673969 4.213389 2.160425 14 C 2.902778 3.088471 2.982093 4.151798 2.467406 15 H 2.412215 2.984857 2.683340 3.969221 2.762556 16 H 3.364120 4.149980 3.964988 5.226964 3.468971 11 12 13 14 15 11 H 0.000000 12 C 2.159799 0.000000 13 H 2.492232 1.104670 0.000000 14 C 3.298668 1.333767 2.124313 0.000000 15 H 3.666529 2.137308 3.119444 1.100116 0.000000 16 H 4.214282 2.130200 2.483943 1.097431 1.857214 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 -1.940123 -0.473095 0.274910 2 1 0 -1.893430 -0.480970 1.372783 3 1 0 -1.926519 -1.468780 -0.186910 4 6 0 -1.975244 0.648502 -0.431977 5 1 0 -2.007440 0.657762 -1.529438 6 1 0 -1.948137 1.642055 0.033400 7 6 0 0.842870 -1.612445 0.385720 8 1 0 0.962164 -1.381564 1.452528 9 1 0 0.552028 -2.646768 0.161716 10 6 0 1.036682 -0.707224 -0.573321 11 1 0 0.905670 -0.972242 -1.637633 12 6 0 1.438649 0.669696 -0.339672 13 1 0 2.244361 1.031838 -1.002978 14 6 0 0.897412 1.469404 0.580363 15 1 0 0.079939 1.143724 1.240611 16 1 0 1.229899 2.505921 0.719787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9806136 2.5481225 1.8564360 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1960430383 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000716 -0.002944 -0.003136 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.806809597833E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001175856 -0.000187428 0.000341397 2 1 0.000030534 0.000029221 0.000463055 3 1 0.000158783 -0.000487840 0.000944115 4 6 0.000336021 -0.000524089 0.001389681 5 1 0.000166362 -0.000077834 0.000469254 6 1 0.000891992 0.000392180 0.000943978 7 6 0.000349569 -0.000743144 -0.000348827 8 1 -0.000165246 0.000062379 0.000013600 9 1 0.000011732 -0.000022756 -0.000014686 10 6 -0.001656694 0.000966131 -0.001286721 11 1 -0.000505071 -0.000070955 -0.000619222 12 6 0.000045442 0.000150801 -0.001183061 13 1 0.000028904 0.000072932 0.000386326 14 6 -0.000210342 0.000135547 -0.000969293 15 1 -0.000799415 0.000280509 -0.000694906 16 1 0.000141575 0.000024346 0.000165308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656694 RMS 0.000611600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610459 RMS 0.000325767 Search for a saddle point. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00117 0.00234 0.00363 0.00997 Eigenvalues --- 0.01321 0.01444 0.01573 0.01710 0.01805 Eigenvalues --- 0.01907 0.02186 0.02285 0.02424 0.02615 Eigenvalues --- 0.03130 0.03769 0.04134 0.04308 0.04598 Eigenvalues --- 0.05954 0.06325 0.07406 0.08117 0.08718 Eigenvalues --- 0.09659 0.10608 0.11248 0.26063 0.28427 Eigenvalues --- 0.29117 0.30727 0.31789 0.33709 0.35250 Eigenvalues --- 0.35453 0.36539 0.37064 0.41014 0.60208 Eigenvalues --- 0.70496 0.77392 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D49 D47 1 -0.54798 -0.20082 0.19427 0.19397 0.19323 D50 R10 A4 A10 A12 1 0.19292 0.17091 -0.15673 -0.15556 0.15183 RFO step: Lambda0=2.337751525D-04 Lambda=-2.38872304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.02489506 RMS(Int)= 0.00275991 Iteration 2 RMS(Cart)= 0.00244561 RMS(Int)= 0.00013096 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00013091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07661 -0.00024 0.00000 -0.00046 -0.00035 2.07626 R2 2.07427 0.00043 0.00000 -0.00032 -0.00034 2.07393 R3 2.50622 0.00015 0.00000 -0.00112 -0.00106 2.50517 R4 5.66030 0.00066 0.00000 -0.01304 -0.01303 5.64727 R5 5.82754 0.00161 0.00000 0.09992 0.10008 5.92762 R6 2.07487 -0.00002 0.00000 -0.00075 -0.00055 2.07432 R7 2.07393 0.00049 0.00000 0.00014 0.00002 2.07395 R8 5.96114 0.00094 0.00000 0.11480 0.11471 6.07585 R9 6.88940 0.00120 0.00000 0.23638 0.23599 7.12539 R10 4.55843 0.00090 0.00000 0.01388 0.01425 4.57267 R11 2.07493 -0.00012 0.00000 0.00016 0.00007 2.07500 R12 2.07405 0.00001 0.00000 0.00006 0.00006 2.07410 R13 2.51890 0.00072 0.00000 0.00019 0.00008 2.51898 R14 2.08741 0.00005 0.00000 0.00014 0.00014 2.08755 R15 2.74634 0.00029 0.00000 0.00143 0.00148 2.74782 R16 2.08752 -0.00008 0.00000 -0.00005 -0.00005 2.08748 R17 2.52045 0.00004 0.00000 -0.00071 -0.00069 2.51977 R18 2.07892 -0.00041 0.00000 0.00007 0.00025 2.07917 R19 2.07384 0.00002 0.00000 0.00001 0.00001 2.07386 A1 1.99689 -0.00002 0.00000 0.00003 0.00014 1.99703 A2 2.14087 0.00009 0.00000 -0.00059 -0.00048 2.14039 A3 2.14505 -0.00007 0.00000 0.00060 0.00038 2.14544 A4 1.64011 0.00016 0.00000 0.04038 0.04071 1.68082 A5 1.41073 0.00036 0.00000 -0.01424 -0.01430 1.39643 A6 2.14202 -0.00003 0.00000 -0.00061 -0.00055 2.14147 A7 2.13998 0.00005 0.00000 0.00010 -0.00015 2.13983 A8 1.59571 0.00000 0.00000 -0.01967 -0.01958 1.57613 A9 2.00087 -0.00003 0.00000 0.00059 0.00077 2.00164 A10 1.92333 -0.00033 0.00000 0.03460 0.03476 1.95809 A11 1.16564 0.00022 0.00000 -0.00892 -0.00908 1.15655 A12 1.20907 0.00027 0.00000 -0.03526 -0.03536 1.17371 A13 1.61677 -0.00024 0.00000 0.01551 0.01560 1.63237 A14 2.01003 0.00000 0.00000 -0.00050 -0.00046 2.00958 A15 2.14177 -0.00004 0.00000 0.00097 0.00088 2.14265 A16 2.13138 0.00005 0.00000 -0.00047 -0.00043 2.13096 A17 1.50453 0.00044 0.00000 -0.00565 -0.00594 1.49859 A18 1.16192 -0.00002 0.00000 0.00004 0.00004 1.16196 A19 1.51829 0.00036 0.00000 -0.00267 -0.00267 1.51561 A20 2.07100 -0.00042 0.00000 0.00397 0.00397 2.07497 A21 2.10955 0.00005 0.00000 -0.00009 -0.00008 2.10947 A22 2.17483 -0.00007 0.00000 0.00100 0.00091 2.17574 A23 1.99876 0.00003 0.00000 -0.00091 -0.00084 1.99792 A24 1.24822 0.00036 0.00000 -0.00800 -0.00792 1.24030 A25 2.08811 0.00011 0.00000 0.03499 0.03500 2.12311 A26 1.41365 -0.00032 0.00000 -0.02153 -0.02152 1.39213 A27 1.99962 -0.00014 0.00000 -0.00030 -0.00019 1.99943 A28 2.17334 0.00019 0.00000 -0.00035 -0.00066 2.17267 A29 2.11018 -0.00005 0.00000 0.00064 0.00084 2.11102 A30 1.56293 0.00036 0.00000 0.02021 0.02017 1.58310 A31 0.97506 -0.00019 0.00000 -0.03304 -0.03309 0.94196 A32 2.16815 -0.00022 0.00000 0.00634 0.00622 2.17437 A33 2.13889 0.00005 0.00000 0.00007 0.00013 2.13903 A34 2.13057 0.00003 0.00000 -0.00025 -0.00047 2.13011 A35 2.01362 -0.00008 0.00000 0.00017 0.00031 2.01393 A36 1.83717 0.00042 0.00000 0.04572 0.04587 1.88304 D1 1.23192 -0.00022 0.00000 -0.00631 -0.00647 1.22545 D2 -1.88096 -0.00001 0.00000 -0.00806 -0.00824 -1.88920 D3 -1.74070 0.00023 0.00000 0.04243 0.04240 -1.69830 D4 1.37210 0.00002 0.00000 0.04416 0.04416 1.41626 D5 3.12592 -0.00021 0.00000 0.00442 0.00459 3.13051 D6 0.01278 -0.00004 0.00000 0.00095 0.00112 0.01391 D7 1.11441 0.00021 0.00000 -0.02386 -0.02397 1.09044 D8 0.01547 0.00001 0.00000 0.00253 0.00267 0.01814 D9 -3.09767 0.00019 0.00000 -0.00094 -0.00080 -3.09846 D10 -1.99604 0.00043 0.00000 -0.02575 -0.02589 -2.02192 D11 -0.22995 -0.00025 0.00000 0.01938 0.01935 -0.21060 D12 1.84828 -0.00022 0.00000 0.00192 0.00197 1.85025 D13 -2.24206 -0.00036 0.00000 0.00332 0.00339 -2.23867 D14 -0.21021 -0.00021 0.00000 0.00154 0.00169 -0.20852 D15 -1.56460 0.00023 0.00000 0.00053 0.00047 -1.56413 D16 1.55062 0.00007 0.00000 0.00374 0.00367 1.55429 D17 0.27752 -0.00005 0.00000 0.00095 0.00117 0.27869 D18 0.95142 0.00035 0.00000 -0.02208 -0.02207 0.92934 D19 -2.16384 0.00052 0.00000 -0.02527 -0.02526 -2.18911 D20 -0.37471 0.00022 0.00000 0.01100 0.01113 -0.36358 D21 1.42022 -0.00023 0.00000 -0.02369 -0.02394 1.39629 D22 -0.86522 -0.00009 0.00000 -0.02529 -0.02549 -0.89071 D23 -2.60172 0.00000 0.00000 -0.00283 -0.00284 -2.60455 D24 -0.77600 -0.00010 0.00000 -0.02399 -0.02413 -0.80013 D25 -3.06144 0.00004 0.00000 -0.02559 -0.02568 -3.08713 D26 1.48525 0.00013 0.00000 -0.00313 -0.00303 1.48222 D27 -2.67844 -0.00023 0.00000 -0.01118 -0.01122 -2.68966 D28 1.31930 -0.00009 0.00000 -0.01278 -0.01278 1.30652 D29 -0.41719 0.00000 0.00000 0.00968 0.00988 -0.40732 D30 1.62565 0.00011 0.00000 0.00554 0.00563 1.63128 D31 -2.76710 0.00011 0.00000 -0.00444 -0.00437 -2.77147 D32 -0.66328 -0.00012 0.00000 -0.01061 -0.01075 -0.67403 D33 1.59131 -0.00006 0.00000 0.00528 0.00525 1.59656 D34 -1.63001 0.00007 0.00000 0.00212 0.00215 -1.62786 D35 1.51248 -0.00009 0.00000 0.00328 0.00325 1.51573 D36 -1.89982 0.00050 0.00000 -0.00633 -0.00627 -1.90609 D37 -3.13893 0.00007 0.00000 -0.00284 -0.00276 3.14149 D38 0.01370 -0.00001 0.00000 -0.00162 -0.00155 0.01216 D39 1.24273 0.00034 0.00000 -0.00509 -0.00509 1.23764 D40 0.00361 -0.00009 0.00000 -0.00161 -0.00159 0.00203 D41 -3.12693 -0.00017 0.00000 -0.00039 -0.00037 -3.12730 D42 -0.53449 0.00029 0.00000 0.01273 0.01279 -0.52170 D43 -2.53933 0.00002 0.00000 -0.02338 -0.02338 -2.56271 D44 0.59159 0.00003 0.00000 -0.02454 -0.02455 0.56704 D45 -1.93108 0.00060 0.00000 0.00985 0.00994 -1.92114 D46 2.34727 0.00034 0.00000 -0.02626 -0.02623 2.32104 D47 -0.80500 0.00035 0.00000 -0.02742 -0.02739 -0.83239 D48 1.22093 0.00053 0.00000 0.01100 0.01109 1.23202 D49 -0.78390 0.00026 0.00000 -0.02512 -0.02508 -0.80898 D50 2.34701 0.00027 0.00000 -0.02627 -0.02625 2.32076 D51 0.20181 0.00002 0.00000 -0.00400 -0.00400 0.19781 D52 1.03742 0.00004 0.00000 -0.03025 -0.03040 1.00703 D53 -2.08829 -0.00001 0.00000 -0.02878 -0.02890 -2.11719 D54 -0.84704 -0.00007 0.00000 0.02561 0.02573 -0.82132 D55 -0.01143 -0.00005 0.00000 -0.00065 -0.00067 -0.01210 D56 -3.13714 -0.00010 0.00000 0.00082 0.00083 -3.13631 D57 2.28323 -0.00006 0.00000 0.02437 0.02448 2.30771 D58 3.11884 -0.00004 0.00000 -0.00188 -0.00191 3.11693 D59 -0.00687 -0.00009 0.00000 -0.00041 -0.00041 -0.00728 D60 -0.43321 -0.00010 0.00000 -0.00110 -0.00150 -0.43470 D61 -1.54398 -0.00041 0.00000 0.00128 0.00114 -1.54284 D62 1.58272 -0.00036 0.00000 -0.00010 -0.00027 1.58244 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.151517 0.001800 NO RMS Displacement 0.026893 0.001200 NO Predicted change in Energy=-4.918742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329355 -1.012977 0.891432 2 1 0 -0.473985 -1.227490 0.236077 3 1 0 -2.005901 -1.862940 1.047325 4 6 0 -1.541062 0.183249 1.422132 5 1 0 -2.400808 0.401340 2.068796 6 1 0 -0.882424 1.040032 1.230816 7 6 0 -2.934431 -1.463445 -1.648950 8 1 0 -2.046981 -1.446728 -2.295363 9 1 0 -3.288726 -2.463870 -1.369160 10 6 0 -3.544243 -0.353867 -1.232035 11 1 0 -4.435753 -0.407317 -0.581895 12 6 0 -3.133781 0.996554 -1.581663 13 1 0 -3.957270 1.656916 -1.907280 14 6 0 -1.879982 1.445517 -1.515441 15 1 0 -1.043610 0.817837 -1.173318 16 1 0 -1.615444 2.475928 -1.784960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098710 0.000000 3 H 1.097476 1.846263 0.000000 4 C 1.325677 2.129686 2.131535 0.000000 5 H 2.129435 3.118428 2.515217 1.097681 0.000000 6 H 2.128327 2.509579 3.118191 1.097490 1.848142 7 C 3.038541 3.108504 2.879524 3.752948 4.193305 8 H 3.295268 2.988407 3.368751 4.090544 4.752519 9 H 3.324831 3.468168 2.801099 4.225267 4.562605 10 C 3.138355 3.513554 3.136763 3.368358 3.573971 11 H 3.491021 4.127635 3.267625 3.569892 3.438181 12 C 3.662017 3.914725 4.044798 3.495855 3.770595 13 H 4.676223 5.004704 4.992686 4.369753 4.450644 14 C 3.484311 3.491363 4.186826 3.215202 3.769393 15 H 2.774297 2.548378 3.611624 2.717816 3.539317 16 H 4.406516 4.370679 5.196159 3.943013 4.446589 6 7 8 9 10 6 H 0.000000 7 C 4.332572 0.000000 8 H 4.469241 1.098042 0.000000 9 H 4.982720 1.097569 1.853203 0.000000 10 C 3.885083 1.332986 2.137009 2.129837 0.000000 11 H 4.243452 2.123200 3.118105 2.482915 1.104685 12 C 3.602852 2.468980 2.767694 3.470403 1.454082 13 H 4.436538 3.293871 3.665027 4.209204 2.160970 14 C 2.949825 3.097054 3.000208 4.158036 2.467360 15 H 2.419755 3.000946 2.719190 3.981018 2.762156 16 H 3.419653 4.156547 3.979192 5.232052 3.468967 11 12 13 14 15 11 H 0.000000 12 C 2.159981 0.000000 13 H 2.499329 1.104644 0.000000 14 C 3.291879 1.333404 2.124466 0.000000 15 H 3.654780 2.137172 3.119643 1.100249 0.000000 16 H 4.208873 2.129607 2.483927 1.097437 1.857516 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 -1.956517 -0.478351 0.281612 2 1 0 -1.859914 -0.484444 1.376050 3 1 0 -1.960462 -1.474433 -0.179102 4 6 0 -2.029585 0.641926 -0.423412 5 1 0 -2.115907 0.649336 -1.517668 6 1 0 -1.985484 1.635976 0.039624 7 6 0 0.860542 -1.612766 0.381663 8 1 0 0.987433 -1.388794 1.449105 9 1 0 0.562767 -2.644311 0.153846 10 6 0 1.054466 -0.704083 -0.574131 11 1 0 0.917906 -0.963835 -1.639123 12 6 0 1.465091 0.670554 -0.337248 13 1 0 2.287074 1.022450 -0.985902 14 6 0 0.912286 1.478226 0.568312 15 1 0 0.077673 1.162704 1.212062 16 1 0 1.251214 2.512309 0.710332 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9846150 2.4738718 1.8122040 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7437173123 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000582 -0.002475 -0.001551 Ang= 0.34 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) = 0.801909468082E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001226168 -0.000661985 -0.000000229 2 1 0.000101372 -0.000046262 0.000239302 3 1 0.000123801 -0.000598944 0.000930936 4 6 0.000226536 0.000027416 0.001493484 5 1 -0.000037587 0.000097317 0.000490145 6 1 0.000861772 0.000418122 0.000876421 7 6 0.000269395 -0.000381063 -0.000278881 8 1 -0.000167294 0.000129143 0.000110772 9 1 0.000005988 -0.000015106 -0.000016450 10 6 -0.001417982 0.001166684 -0.001358762 11 1 -0.000442348 -0.000058627 -0.000589596 12 6 -0.000168831 -0.000622691 -0.000911739 13 1 0.000016552 0.000041728 0.000347288 14 6 0.000043061 0.000187795 -0.000785962 15 1 -0.000845205 0.000294248 -0.000706360 16 1 0.000204602 0.000022225 0.000159630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493484 RMS 0.000594803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564755 RMS 0.000308758 Search for a saddle point. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00114 0.00233 0.00356 0.00995 Eigenvalues --- 0.01320 0.01444 0.01565 0.01707 0.01800 Eigenvalues --- 0.01902 0.02184 0.02271 0.02419 0.02610 Eigenvalues --- 0.03114 0.03747 0.04095 0.04282 0.04537 Eigenvalues --- 0.05924 0.06307 0.07315 0.08099 0.08708 Eigenvalues --- 0.09663 0.10552 0.11245 0.25853 0.28295 Eigenvalues --- 0.29062 0.30643 0.31572 0.33658 0.35243 Eigenvalues --- 0.35448 0.36526 0.37057 0.40988 0.59971 Eigenvalues --- 0.70447 0.77370 Eigenvectors required to have negative eigenvalues: R9 R8 D50 D49 D47 1 -0.54579 -0.20074 0.19436 0.19435 0.19419 D46 R10 A4 A10 D7 1 0.19419 0.16520 -0.15938 -0.15354 0.15241 RFO step: Lambda0=2.347780264D-04 Lambda=-2.16001363D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.02503594 RMS(Int)= 0.00273456 Iteration 2 RMS(Cart)= 0.00243045 RMS(Int)= 0.00014533 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00014528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07626 -0.00007 0.00000 0.00096 0.00109 2.07736 R2 2.07393 0.00050 0.00000 0.00019 0.00018 2.07411 R3 2.50517 0.00081 0.00000 0.00127 0.00142 2.50658 R4 5.64727 0.00052 0.00000 -0.01723 -0.01718 5.63009 R5 5.92762 0.00156 0.00000 0.10025 0.10035 6.02797 R6 2.07432 0.00013 0.00000 0.00089 0.00114 2.07546 R7 2.07395 0.00050 0.00000 0.00043 0.00031 2.07427 R8 6.07585 0.00076 0.00000 0.11274 0.11265 6.18850 R9 7.12539 0.00106 0.00000 0.23597 0.23557 7.36096 R10 4.57267 0.00087 0.00000 0.01331 0.01370 4.58637 R11 2.07500 -0.00016 0.00000 -0.00035 -0.00047 2.07453 R12 2.07410 0.00001 0.00000 -0.00003 -0.00003 2.07407 R13 2.51898 0.00034 0.00000 -0.00079 -0.00093 2.51805 R14 2.08755 0.00001 0.00000 -0.00010 -0.00010 2.08745 R15 2.74782 -0.00027 0.00000 -0.00142 -0.00142 2.74639 R16 2.08748 -0.00009 0.00000 0.00017 0.00017 2.08765 R17 2.51977 0.00026 0.00000 0.00004 0.00008 2.51985 R18 2.07917 -0.00050 0.00000 -0.00051 -0.00030 2.07887 R19 2.07386 0.00003 0.00000 0.00008 0.00008 2.07393 A1 1.99703 0.00000 0.00000 -0.00067 -0.00056 1.99647 A2 2.14039 0.00008 0.00000 -0.00041 -0.00028 2.14011 A3 2.14544 -0.00008 0.00000 0.00112 0.00089 2.14632 A4 1.68082 0.00006 0.00000 0.04277 0.04315 1.72398 A5 1.39643 0.00030 0.00000 -0.01554 -0.01557 1.38086 A6 2.14147 0.00005 0.00000 0.00316 0.00324 2.14471 A7 2.13983 -0.00001 0.00000 -0.00258 -0.00287 2.13696 A8 1.57613 -0.00012 0.00000 -0.02221 -0.02210 1.55403 A9 2.00164 -0.00005 0.00000 -0.00055 -0.00033 2.00130 A10 1.95809 -0.00028 0.00000 0.03523 0.03536 1.99345 A11 1.15655 0.00021 0.00000 -0.00935 -0.00953 1.14703 A12 1.17371 0.00022 0.00000 -0.03643 -0.03650 1.13721 A13 1.63237 -0.00026 0.00000 0.01604 0.01614 1.64851 A14 2.00958 0.00000 0.00000 0.00042 0.00047 2.01004 A15 2.14265 -0.00004 0.00000 -0.00101 -0.00110 2.14155 A16 2.13096 0.00004 0.00000 0.00059 0.00064 2.13159 A17 1.49859 0.00048 0.00000 -0.00621 -0.00653 1.49205 A18 1.16196 -0.00005 0.00000 0.00047 0.00049 1.16244 A19 1.51561 0.00036 0.00000 -0.00223 -0.00225 1.51336 A20 2.07497 -0.00034 0.00000 0.00298 0.00297 2.07793 A21 2.10947 0.00009 0.00000 0.00140 0.00142 2.11089 A22 2.17574 -0.00015 0.00000 -0.00227 -0.00237 2.17337 A23 1.99792 0.00006 0.00000 0.00086 0.00095 1.99887 A24 1.24030 0.00044 0.00000 -0.00651 -0.00643 1.23387 A25 2.12311 0.00003 0.00000 0.03471 0.03475 2.15787 A26 1.39213 -0.00028 0.00000 -0.02193 -0.02193 1.37020 A27 1.99943 -0.00020 0.00000 -0.00091 -0.00081 1.99862 A28 2.17267 0.00027 0.00000 0.00075 0.00042 2.17309 A29 2.11102 -0.00007 0.00000 0.00014 0.00037 2.11139 A30 1.58310 0.00028 0.00000 0.02001 0.02000 1.60310 A31 0.94196 -0.00015 0.00000 -0.03255 -0.03260 0.90936 A32 2.17437 -0.00022 0.00000 0.00595 0.00580 2.18018 A33 2.13903 0.00002 0.00000 0.00058 0.00065 2.13967 A34 2.13011 0.00009 0.00000 -0.00006 -0.00028 2.12983 A35 2.01393 -0.00011 0.00000 -0.00054 -0.00038 2.01355 A36 1.88304 0.00038 0.00000 0.04590 0.04603 1.92907 D1 1.22545 -0.00013 0.00000 -0.00629 -0.00648 1.21897 D2 -1.88920 0.00011 0.00000 -0.00796 -0.00820 -1.89740 D3 -1.69830 0.00020 0.00000 0.04422 0.04422 -1.65408 D4 1.41626 -0.00004 0.00000 0.04587 0.04593 1.46219 D5 3.13051 -0.00027 0.00000 0.00139 0.00157 3.13208 D6 0.01391 -0.00003 0.00000 -0.00033 -0.00019 0.01372 D7 1.09044 0.00015 0.00000 -0.02707 -0.02716 1.06328 D8 0.01814 -0.00001 0.00000 -0.00039 -0.00027 0.01787 D9 -3.09846 0.00023 0.00000 -0.00211 -0.00203 -3.10049 D10 -2.02192 0.00041 0.00000 -0.02885 -0.02901 -2.05093 D11 -0.21060 -0.00024 0.00000 0.01815 0.01809 -0.19251 D12 1.85025 -0.00026 0.00000 0.00295 0.00302 1.85327 D13 -2.23867 -0.00034 0.00000 0.00566 0.00577 -2.23290 D14 -0.20852 -0.00014 0.00000 0.00598 0.00617 -0.20236 D15 -1.56413 0.00035 0.00000 0.00253 0.00233 -1.56181 D16 1.55429 0.00013 0.00000 0.00410 0.00392 1.55821 D17 0.27869 0.00000 0.00000 0.00233 0.00254 0.28123 D18 0.92934 0.00023 0.00000 -0.02442 -0.02437 0.90498 D19 -2.18911 0.00045 0.00000 -0.02607 -0.02604 -2.21515 D20 -0.36358 0.00022 0.00000 0.01127 0.01138 -0.35221 D21 1.39629 -0.00022 0.00000 -0.02410 -0.02437 1.37192 D22 -0.89071 -0.00007 0.00000 -0.02589 -0.02612 -0.91684 D23 -2.60455 0.00003 0.00000 -0.00212 -0.00214 -2.60669 D24 -0.80013 -0.00014 0.00000 -0.02700 -0.02715 -0.82728 D25 -3.08713 0.00002 0.00000 -0.02879 -0.02891 -3.11604 D26 1.48222 0.00012 0.00000 -0.00501 -0.00493 1.47729 D27 -2.68966 -0.00024 0.00000 -0.01215 -0.01218 -2.70184 D28 1.30652 -0.00008 0.00000 -0.01394 -0.01394 1.29259 D29 -0.40732 0.00001 0.00000 0.00983 0.01005 -0.39727 D30 1.63128 0.00011 0.00000 0.00521 0.00531 1.63659 D31 -2.77147 0.00010 0.00000 -0.00502 -0.00491 -2.77638 D32 -0.67403 -0.00014 0.00000 -0.01300 -0.01312 -0.68715 D33 1.59656 -0.00007 0.00000 0.00402 0.00402 1.60059 D34 -1.62786 0.00012 0.00000 0.00208 0.00211 -1.62574 D35 1.51573 0.00001 0.00000 0.00287 0.00282 1.51855 D36 -1.90609 0.00042 0.00000 -0.00610 -0.00602 -1.91210 D37 3.14149 0.00004 0.00000 -0.00254 -0.00242 3.13907 D38 0.01216 0.00001 0.00000 -0.00167 -0.00158 0.01058 D39 1.23764 0.00031 0.00000 -0.00525 -0.00526 1.23238 D40 0.00203 -0.00007 0.00000 -0.00169 -0.00166 0.00036 D41 -3.12730 -0.00010 0.00000 -0.00083 -0.00082 -3.12812 D42 -0.52170 0.00014 0.00000 0.01027 0.01038 -0.51132 D43 -2.56271 -0.00008 0.00000 -0.02619 -0.02616 -2.58886 D44 0.56704 -0.00004 0.00000 -0.02774 -0.02773 0.53931 D45 -1.92114 0.00047 0.00000 0.00886 0.00901 -1.91213 D46 2.32104 0.00025 0.00000 -0.02761 -0.02753 2.29351 D47 -0.83239 0.00029 0.00000 -0.02916 -0.02910 -0.86149 D48 1.23202 0.00044 0.00000 0.00967 0.00980 1.24182 D49 -0.80898 0.00022 0.00000 -0.02679 -0.02674 -0.83572 D50 2.32076 0.00026 0.00000 -0.02834 -0.02831 2.29246 D51 0.19781 0.00004 0.00000 -0.00338 -0.00343 0.19438 D52 1.00703 0.00008 0.00000 -0.02946 -0.02964 0.97739 D53 -2.11719 0.00004 0.00000 -0.02847 -0.02863 -2.14582 D54 -0.82132 -0.00014 0.00000 0.02613 0.02628 -0.79504 D55 -0.01210 -0.00010 0.00000 0.00006 0.00007 -0.01203 D56 -3.13631 -0.00014 0.00000 0.00104 0.00107 -3.13524 D57 2.30771 -0.00009 0.00000 0.02448 0.02460 2.33232 D58 3.11693 -0.00006 0.00000 -0.00160 -0.00161 3.11533 D59 -0.00728 -0.00010 0.00000 -0.00061 -0.00060 -0.00788 D60 -0.43470 -0.00011 0.00000 -0.00196 -0.00237 -0.43707 D61 -1.54284 -0.00040 0.00000 0.00091 0.00076 -1.54209 D62 1.58244 -0.00036 0.00000 -0.00001 -0.00019 1.58226 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.153547 0.001800 NO RMS Displacement 0.027039 0.001200 NO Predicted change in Energy=-4.290719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326098 -1.015283 0.907970 2 1 0 -0.495960 -1.216445 0.215987 3 1 0 -1.991797 -1.871170 1.078163 4 6 0 -1.520732 0.172671 1.465006 5 1 0 -2.353577 0.380792 2.150050 6 1 0 -0.870969 1.033064 1.259148 7 6 0 -2.941739 -1.462159 -1.661434 8 1 0 -2.056848 -1.449267 -2.311015 9 1 0 -3.294186 -2.460638 -1.372575 10 6 0 -3.550652 -0.349813 -1.252219 11 1 0 -4.441183 -0.396690 -0.600326 12 6 0 -3.138935 0.995854 -1.615306 13 1 0 -3.958446 1.645553 -1.971302 14 6 0 -1.889668 1.453542 -1.526255 15 1 0 -1.058143 0.837716 -1.152730 16 1 0 -1.624822 2.481012 -1.806650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099289 0.000000 3 H 1.097571 1.846494 0.000000 4 C 1.326426 2.130692 2.132800 0.000000 5 H 2.132487 3.121299 2.520151 1.098285 0.000000 6 H 2.127485 2.507809 3.118267 1.097655 1.848592 7 C 3.067870 3.093044 2.928322 3.803493 4.274320 8 H 3.329294 2.979315 3.415957 4.144447 4.830970 9 H 3.341154 3.449872 2.837218 4.258090 4.622484 10 C 3.171420 3.498260 3.189865 3.431746 3.679973 11 H 3.515874 4.111345 3.315254 3.621989 3.539371 12 C 3.701077 3.902975 4.097625 3.575547 3.895253 13 H 4.722235 4.996406 5.053146 4.463187 4.600083 14 C 3.512571 3.479462 4.224586 3.274811 3.857619 15 H 2.784221 2.531602 3.631343 2.740222 3.577049 16 H 4.436493 4.363093 5.234339 4.005372 4.538445 6 7 8 9 10 6 H 0.000000 7 C 4.363946 0.000000 8 H 4.507143 1.097795 0.000000 9 H 5.000391 1.097552 1.853253 0.000000 10 C 3.924285 1.332497 2.135721 2.129753 0.000000 11 H 4.271800 2.123561 3.117601 2.484322 1.104630 12 C 3.661631 2.466341 2.762886 3.468481 1.453328 13 H 4.510372 3.284446 3.648204 4.202442 2.159829 14 C 2.995500 3.102649 3.011660 4.161381 2.466992 15 H 2.427004 3.015980 2.751241 3.990910 2.762739 16 H 3.473322 4.159802 3.985991 5.234033 3.468398 11 12 13 14 15 11 H 0.000000 12 C 2.159911 0.000000 13 H 2.506664 1.104735 0.000000 14 C 3.284955 1.333445 2.124800 0.000000 15 H 3.643332 2.137447 3.120003 1.100090 0.000000 16 H 4.203365 2.129517 2.484130 1.097479 1.857191 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 -1.970295 -0.487359 0.288533 2 1 0 -1.820662 -0.489475 1.377588 3 1 0 -1.990736 -1.485234 -0.168077 4 6 0 -2.085824 0.631072 -0.415151 5 1 0 -2.226707 0.638415 -1.504338 6 1 0 -2.026453 1.625486 0.045786 7 6 0 0.883561 -1.609569 0.377844 8 1 0 1.019057 -1.388269 1.444531 9 1 0 0.581428 -2.639732 0.149591 10 6 0 1.073637 -0.698880 -0.576129 11 1 0 0.931239 -0.953982 -1.641424 12 6 0 1.488570 0.672837 -0.334497 13 1 0 2.326257 1.016550 -0.967412 14 6 0 0.922048 1.487719 0.556061 15 1 0 0.071324 1.181268 1.182602 16 1 0 1.265072 2.520062 0.701192 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9933669 2.4033362 1.7708538 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3221957210 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000719 -0.002503 -0.002705 Ang= 0.43 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) = 0.797663546852E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968172 0.000216806 0.000378372 2 1 -0.000216376 0.000088595 0.000439473 3 1 0.000182086 -0.000442061 0.000911943 4 6 0.000270888 -0.000764615 0.000900494 5 1 0.000311255 -0.000228102 0.000076211 6 1 0.000754777 0.000437719 0.000869177 7 6 0.000354187 -0.000993207 -0.000293652 8 1 0.000048813 0.000020880 0.000044016 9 1 -0.000005368 -0.000028748 -0.000042198 10 6 -0.001609359 0.000846629 -0.000987029 11 1 -0.000436028 -0.000054742 -0.000534542 12 6 0.000132530 0.000414066 -0.000807186 13 1 0.000066983 0.000103054 0.000287673 14 6 -0.000225263 0.000216403 -0.000730869 15 1 -0.000792604 0.000160452 -0.000653026 16 1 0.000195307 0.000006870 0.000141143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609359 RMS 0.000544863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368483 RMS 0.000292289 Search for a saddle point. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00107 0.00232 0.00351 0.00993 Eigenvalues --- 0.01319 0.01444 0.01555 0.01704 0.01796 Eigenvalues --- 0.01896 0.02181 0.02255 0.02414 0.02605 Eigenvalues --- 0.03097 0.03721 0.04049 0.04257 0.04476 Eigenvalues --- 0.05890 0.06285 0.07223 0.08079 0.08696 Eigenvalues --- 0.09667 0.10477 0.11244 0.25626 0.28140 Eigenvalues --- 0.29003 0.30545 0.31343 0.33607 0.35232 Eigenvalues --- 0.35443 0.36514 0.37051 0.40970 0.59709 Eigenvalues --- 0.70390 0.77332 Eigenvectors required to have negative eigenvalues: R9 R8 D46 D49 D47 1 -0.56323 -0.21846 0.18611 0.18573 0.18315 D50 A4 A10 R10 D7 1 0.18276 -0.16670 -0.15197 0.15064 0.14870 RFO step: Lambda0=1.106352472D-04 Lambda=-1.96079014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.02540876 RMS(Int)= 0.00251116 Iteration 2 RMS(Cart)= 0.00222146 RMS(Int)= 0.00016341 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00016338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07736 -0.00039 0.00000 -0.00115 -0.00101 2.07635 R2 2.07411 0.00035 0.00000 -0.00018 -0.00022 2.07388 R3 2.50658 -0.00031 0.00000 -0.00201 -0.00197 2.50461 R4 5.63009 0.00047 0.00000 -0.02777 -0.02774 5.60235 R5 6.02797 0.00137 0.00000 0.10103 0.10127 6.12924 R6 2.07546 -0.00031 0.00000 -0.00127 -0.00099 2.07447 R7 2.07427 0.00046 0.00000 -0.00010 -0.00023 2.07404 R8 6.18850 0.00076 0.00000 0.11193 0.11181 6.30031 R9 7.36096 0.00084 0.00000 0.23319 0.23267 7.59363 R10 4.58637 0.00076 0.00000 0.00903 0.00950 4.59587 R11 2.07453 0.00000 0.00000 0.00024 0.00011 2.07465 R12 2.07407 0.00002 0.00000 0.00010 0.00010 2.07417 R13 2.51805 0.00100 0.00000 0.00060 0.00048 2.51853 R14 2.08745 0.00004 0.00000 0.00018 0.00018 2.08763 R15 2.74639 0.00056 0.00000 0.00265 0.00276 2.74915 R16 2.08765 -0.00008 0.00000 -0.00019 -0.00019 2.08746 R17 2.51985 -0.00002 0.00000 -0.00071 -0.00068 2.51916 R18 2.07887 -0.00038 0.00000 0.00022 0.00044 2.07931 R19 2.07393 0.00002 0.00000 -0.00004 -0.00004 2.07390 A1 1.99647 -0.00007 0.00000 0.00049 0.00064 1.99710 A2 2.14011 0.00007 0.00000 -0.00018 -0.00003 2.14008 A3 2.14632 0.00000 0.00000 -0.00029 -0.00059 2.14574 A4 1.72398 0.00025 0.00000 0.04690 0.04732 1.77130 A5 1.38086 0.00026 0.00000 -0.01824 -0.01833 1.36253 A6 2.14471 -0.00011 0.00000 -0.00328 -0.00325 2.14146 A7 2.13696 0.00014 0.00000 0.00232 0.00199 2.13895 A8 1.55403 0.00010 0.00000 -0.01739 -0.01729 1.53674 A9 2.00130 -0.00004 0.00000 0.00103 0.00133 2.00263 A10 1.99345 -0.00027 0.00000 0.03697 0.03716 2.03061 A11 1.14703 0.00016 0.00000 -0.01150 -0.01164 1.13539 A12 1.13721 0.00025 0.00000 -0.03714 -0.03728 1.09994 A13 1.64851 -0.00022 0.00000 0.01706 0.01718 1.66568 A14 2.01004 -0.00001 0.00000 -0.00089 -0.00085 2.00920 A15 2.14155 -0.00004 0.00000 0.00175 0.00166 2.14321 A16 2.13159 0.00005 0.00000 -0.00086 -0.00082 2.13078 A17 1.49205 0.00032 0.00000 -0.00760 -0.00795 1.48411 A18 1.16244 -0.00003 0.00000 0.00028 0.00024 1.16269 A19 1.51336 0.00031 0.00000 -0.00460 -0.00459 1.50877 A20 2.07793 -0.00038 0.00000 0.00560 0.00563 2.08356 A21 2.11089 0.00002 0.00000 -0.00060 -0.00060 2.11029 A22 2.17337 0.00000 0.00000 0.00226 0.00217 2.17554 A23 1.99887 -0.00002 0.00000 -0.00167 -0.00158 1.99728 A24 1.23387 0.00025 0.00000 -0.00918 -0.00913 1.22474 A25 2.15787 0.00015 0.00000 0.03763 0.03764 2.19551 A26 1.37020 -0.00027 0.00000 -0.02110 -0.02108 1.34912 A27 1.99862 -0.00008 0.00000 0.00033 0.00049 1.99912 A28 2.17309 0.00015 0.00000 -0.00147 -0.00186 2.17123 A29 2.11139 -0.00007 0.00000 0.00114 0.00137 2.11276 A30 1.60310 0.00028 0.00000 0.01923 0.01920 1.62230 A31 0.90936 -0.00017 0.00000 -0.03397 -0.03402 0.87534 A32 2.18018 -0.00018 0.00000 0.00707 0.00689 2.18706 A33 2.13967 0.00003 0.00000 -0.00066 -0.00061 2.13906 A34 2.12983 0.00005 0.00000 0.00032 0.00010 2.12993 A35 2.01355 -0.00008 0.00000 0.00032 0.00051 2.01405 A36 1.92907 0.00034 0.00000 0.04636 0.04652 1.97559 D1 1.21897 -0.00021 0.00000 -0.00624 -0.00646 1.21252 D2 -1.89740 -0.00008 0.00000 -0.00731 -0.00753 -1.90493 D3 -1.65408 0.00019 0.00000 0.04540 0.04537 -1.60871 D4 1.46219 0.00006 0.00000 0.04648 0.04645 1.50864 D5 3.13208 -0.00013 0.00000 0.00291 0.00310 3.13518 D6 0.01372 -0.00006 0.00000 -0.00094 -0.00072 0.01300 D7 1.06328 0.00016 0.00000 -0.02906 -0.02919 1.03410 D8 0.01787 0.00001 0.00000 0.00174 0.00192 0.01979 D9 -3.10049 0.00008 0.00000 -0.00211 -0.00190 -3.10239 D10 -2.05093 0.00030 0.00000 -0.03024 -0.03037 -2.08130 D11 -0.19251 -0.00021 0.00000 0.02140 0.02138 -0.17114 D12 1.85327 -0.00015 0.00000 0.00121 0.00128 1.85455 D13 -2.23290 -0.00029 0.00000 0.00305 0.00315 -2.22976 D14 -0.20236 -0.00021 0.00000 -0.00043 -0.00025 -0.20261 D15 -1.56181 0.00009 0.00000 -0.00147 -0.00144 -1.56325 D16 1.55821 0.00003 0.00000 0.00213 0.00212 1.56033 D17 0.28123 -0.00005 0.00000 0.00229 0.00256 0.28379 D18 0.90498 0.00036 0.00000 -0.02354 -0.02361 0.88137 D19 -2.21515 0.00043 0.00000 -0.02705 -0.02709 -2.24224 D20 -0.35221 0.00019 0.00000 0.01116 0.01129 -0.34091 D21 1.37192 -0.00022 0.00000 -0.02723 -0.02751 1.34441 D22 -0.91684 -0.00009 0.00000 -0.02861 -0.02886 -0.94570 D23 -2.60669 0.00001 0.00000 -0.00339 -0.00339 -2.61008 D24 -0.82728 -0.00007 0.00000 -0.02536 -0.02556 -0.85284 D25 -3.11604 0.00006 0.00000 -0.02673 -0.02691 3.14023 D26 1.47729 0.00016 0.00000 -0.00152 -0.00144 1.47585 D27 -2.70184 -0.00017 0.00000 -0.01048 -0.01053 -2.71238 D28 1.29259 -0.00003 0.00000 -0.01185 -0.01189 1.28070 D29 -0.39727 0.00006 0.00000 0.01336 0.01359 -0.38368 D30 1.63659 0.00011 0.00000 0.00647 0.00656 1.64315 D31 -2.77638 0.00014 0.00000 -0.00459 -0.00454 -2.78092 D32 -0.68715 -0.00011 0.00000 -0.01145 -0.01160 -0.69875 D33 1.60059 0.00001 0.00000 0.00717 0.00717 1.60776 D34 -1.62574 -0.00001 0.00000 0.00137 0.00149 -1.62426 D35 1.51855 -0.00018 0.00000 0.00182 0.00187 1.52043 D36 -1.91210 0.00048 0.00000 -0.00623 -0.00614 -1.91824 D37 3.13907 0.00010 0.00000 -0.00067 -0.00056 3.13851 D38 0.01058 0.00000 0.00000 0.00036 0.00048 0.01106 D39 1.23238 0.00030 0.00000 -0.00574 -0.00573 1.22665 D40 0.00036 -0.00007 0.00000 -0.00018 -0.00015 0.00022 D41 -3.12812 -0.00018 0.00000 0.00084 0.00090 -3.12722 D42 -0.51132 0.00034 0.00000 0.01439 0.01442 -0.49689 D43 -2.58886 0.00007 0.00000 -0.02429 -0.02431 -2.61317 D44 0.53931 0.00007 0.00000 -0.02419 -0.02421 0.51511 D45 -1.91213 0.00060 0.00000 0.00965 0.00973 -1.90240 D46 2.29351 0.00034 0.00000 -0.02903 -0.02900 2.26451 D47 -0.86149 0.00034 0.00000 -0.02893 -0.02890 -0.89039 D48 1.24182 0.00050 0.00000 0.01061 0.01071 1.25253 D49 -0.83572 0.00024 0.00000 -0.02807 -0.02802 -0.86375 D50 2.29246 0.00024 0.00000 -0.02797 -0.02792 2.26453 D51 0.19438 0.00000 0.00000 -0.00420 -0.00423 0.19015 D52 0.97739 0.00000 0.00000 -0.03213 -0.03229 0.94510 D53 -2.14582 -0.00005 0.00000 -0.03128 -0.03142 -2.17724 D54 -0.79504 0.00001 0.00000 0.02780 0.02789 -0.76715 D55 -0.01203 0.00001 0.00000 -0.00014 -0.00017 -0.01220 D56 -3.13524 -0.00004 0.00000 0.00071 0.00070 -3.13454 D57 2.33232 0.00001 0.00000 0.02790 0.02799 2.36031 D58 3.11533 0.00001 0.00000 -0.00004 -0.00007 3.11526 D59 -0.00788 -0.00004 0.00000 0.00081 0.00080 -0.00708 D60 -0.43707 -0.00011 0.00000 -0.00316 -0.00361 -0.44068 D61 -1.54209 -0.00037 0.00000 0.00130 0.00110 -1.54098 D62 1.58226 -0.00031 0.00000 0.00050 0.00029 1.58254 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.144773 0.001800 NO RMS Displacement 0.027151 0.001200 NO Predicted change in Energy=-3.691414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324545 -1.018874 0.924892 2 1 0 -0.523515 -1.208584 0.197139 3 1 0 -1.979878 -1.878868 1.112912 4 6 0 -1.499203 0.160519 1.503831 5 1 0 -2.302636 0.353122 2.226661 6 1 0 -0.861721 1.026479 1.284025 7 6 0 -2.946726 -1.462376 -1.672192 8 1 0 -2.063258 -1.458586 -2.323926 9 1 0 -3.300273 -2.457288 -1.372379 10 6 0 -3.553822 -0.345244 -1.272606 11 1 0 -4.443221 -0.385493 -0.618565 12 6 0 -3.144079 0.998889 -1.649201 13 1 0 -3.959637 1.635743 -2.035852 14 6 0 -1.900671 1.466375 -1.537382 15 1 0 -1.074916 0.861935 -1.133048 16 1 0 -1.635652 2.490993 -1.827797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098756 0.000000 3 H 1.097453 1.846325 0.000000 4 C 1.325385 2.129285 2.131424 0.000000 5 H 2.129234 3.118198 2.515231 1.097763 0.000000 6 H 2.127593 2.508229 3.117787 1.097535 1.848839 7 C 3.094028 3.070954 2.977426 3.849187 4.348786 8 H 3.360634 2.964638 3.463444 4.194208 4.903817 9 H 3.354100 3.425352 2.873097 4.285949 4.674053 10 C 3.201944 3.476818 3.243455 3.490825 3.781276 11 H 3.536887 4.087413 3.360988 3.670141 3.636339 12 C 3.742730 3.892206 4.155252 3.653778 4.018376 13 H 4.770399 4.988325 5.117290 4.556247 4.749714 14 C 3.545586 3.472827 4.268605 3.333979 3.945748 15 H 2.799084 2.522001 3.657225 2.761364 3.613008 16 H 4.471381 4.361661 5.278442 4.068104 4.631845 6 7 8 9 10 6 H 0.000000 7 C 4.390998 0.000000 8 H 4.542747 1.097855 0.000000 9 H 5.013946 1.097603 1.852850 0.000000 10 C 3.957953 1.332748 2.136956 2.129547 0.000000 11 H 4.294258 2.123512 3.118334 2.483325 1.104726 12 C 3.716683 2.469272 2.768141 3.470761 1.454787 13 H 4.581470 3.279723 3.640620 4.198555 2.161375 14 C 3.038629 3.112874 3.033229 4.169082 2.466775 15 H 2.432029 3.032618 2.789234 4.003340 2.760748 16 H 3.525225 4.168004 4.003518 5.240596 3.468696 11 12 13 14 15 11 H 0.000000 12 C 2.160206 0.000000 13 H 2.515542 1.104635 0.000000 14 C 3.276919 1.333083 2.125205 0.000000 15 H 3.628532 2.136962 3.120168 1.100321 0.000000 16 H 4.197482 2.129231 2.485084 1.097460 1.857668 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 -1.986998 -0.487743 0.292264 2 1 0 -1.784516 -0.490078 1.372199 3 1 0 -2.031596 -1.485201 -0.163247 4 6 0 -2.135778 0.629984 -0.404295 5 1 0 -2.332280 0.633936 -1.484320 6 1 0 -2.054315 1.625103 0.051431 7 6 0 0.894099 -1.612701 0.374452 8 1 0 1.036144 -1.400062 1.442110 9 1 0 0.582040 -2.638841 0.141238 10 6 0 1.087842 -0.698454 -0.575724 11 1 0 0.938471 -0.947328 -1.641637 12 6 0 1.517060 0.669979 -0.331659 13 1 0 2.372863 0.999171 -0.947654 14 6 0 0.941501 1.495254 0.542849 15 1 0 0.073045 1.201412 1.151246 16 1 0 1.293787 2.523977 0.691310 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9982882 2.3384885 1.7300891 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9116188759 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000554 -0.002224 0.000041 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794075543212E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071428 -0.000828796 -0.000247623 2 1 0.000027196 -0.000070239 0.000088916 3 1 0.000186485 -0.000602512 0.000864787 4 6 0.000049104 0.000246769 0.001408763 5 1 -0.000033377 0.000181575 0.000318844 6 1 0.000765289 0.000459139 0.000741568 7 6 0.000181079 -0.000255317 -0.000156168 8 1 -0.000028303 0.000151293 0.000112495 9 1 -0.000006602 -0.000012751 -0.000022130 10 6 -0.001271317 0.001291346 -0.001295304 11 1 -0.000388704 -0.000044283 -0.000535388 12 6 -0.000054232 -0.001043901 -0.000521389 13 1 0.000033559 0.000034189 0.000318083 14 6 0.000053589 0.000233490 -0.000519877 15 1 -0.000825701 0.000256233 -0.000700580 16 1 0.000240508 0.000003764 0.000145003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408763 RMS 0.000563822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402181 RMS 0.000282158 Search for a saddle point. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00001 0.00105 0.00232 0.00346 0.00990 Eigenvalues --- 0.01317 0.01443 0.01544 0.01701 0.01793 Eigenvalues --- 0.01890 0.02179 0.02240 0.02409 0.02598 Eigenvalues --- 0.03078 0.03693 0.03995 0.04229 0.04416 Eigenvalues --- 0.05852 0.06261 0.07123 0.08050 0.08679 Eigenvalues --- 0.09670 0.10383 0.11245 0.25370 0.27952 Eigenvalues --- 0.28943 0.30424 0.31100 0.33551 0.35214 Eigenvalues --- 0.35438 0.36501 0.37043 0.40956 0.59439 Eigenvalues --- 0.70336 0.77296 Eigenvectors required to have negative eigenvalues: R9 R8 D50 D47 D49 1 -0.57793 -0.22339 0.17691 0.17590 0.17462 D46 A4 D3 D7 D4 1 0.17360 -0.17032 -0.15157 0.15113 -0.15032 RFO step: Lambda0=7.392338217D-06 Lambda=-1.78234514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.04925683 RMS(Int)= 0.00145456 Iteration 2 RMS(Cart)= 0.00149692 RMS(Int)= 0.00054576 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00054576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07635 -0.00002 0.00000 -0.00075 -0.00108 2.07527 R2 2.07388 0.00043 0.00000 0.00010 -0.00003 2.07385 R3 2.50461 0.00108 0.00000 -0.00014 -0.00053 2.50408 R4 5.60235 0.00035 0.00000 0.03384 0.03373 5.63608 R5 6.12924 0.00140 0.00000 0.13453 0.13519 6.26444 R6 2.07447 0.00005 0.00000 -0.00142 -0.00104 2.07344 R7 2.07404 0.00049 0.00000 -0.00003 0.00013 2.07417 R8 6.30031 0.00053 0.00000 0.03630 0.03623 6.33654 R9 7.59363 0.00077 0.00000 -0.02293 -0.02372 7.56991 R10 4.59587 0.00077 0.00000 0.16124 0.16202 4.75789 R11 2.07465 -0.00006 0.00000 0.00141 0.00175 2.07639 R12 2.07417 0.00001 0.00000 -0.00012 -0.00012 2.07405 R13 2.51853 0.00022 0.00000 0.00128 0.00140 2.51993 R14 2.08763 0.00000 0.00000 -0.00009 -0.00009 2.08754 R15 2.74915 -0.00058 0.00000 -0.00229 -0.00212 2.74703 R16 2.08746 -0.00012 0.00000 0.00010 0.00010 2.08756 R17 2.51916 0.00023 0.00000 0.00111 0.00075 2.51991 R18 2.07931 -0.00052 0.00000 -0.00132 -0.00160 2.07771 R19 2.07390 0.00002 0.00000 0.00002 0.00002 2.07392 A1 1.99710 -0.00001 0.00000 0.00026 0.00082 1.99792 A2 2.14008 0.00004 0.00000 -0.00241 -0.00205 2.13803 A3 2.14574 -0.00004 0.00000 0.00226 0.00132 2.14705 A4 1.77130 0.00006 0.00000 -0.05583 -0.05691 1.71439 A5 1.36253 0.00021 0.00000 0.05157 0.05116 1.41370 A6 2.14146 0.00011 0.00000 0.00179 0.00072 2.14218 A7 2.13895 -0.00004 0.00000 0.00180 0.00072 2.13966 A8 1.53674 -0.00017 0.00000 0.01224 0.01271 1.54945 A9 2.00263 -0.00008 0.00000 -0.00350 -0.00136 2.00128 A10 2.03061 -0.00022 0.00000 -0.06225 -0.06238 1.96823 A11 1.13539 0.00018 0.00000 0.05119 0.05130 1.18669 A12 1.09994 0.00016 0.00000 0.05734 0.05768 1.15762 A13 1.66568 -0.00024 0.00000 -0.05109 -0.05085 1.61483 A14 2.00920 0.00000 0.00000 -0.00031 -0.00060 2.00860 A15 2.14321 -0.00003 0.00000 0.00031 0.00087 2.14407 A16 2.13078 0.00003 0.00000 -0.00002 -0.00030 2.13048 A17 1.48411 0.00042 0.00000 0.08523 0.08590 1.57001 A18 1.16269 -0.00005 0.00000 -0.03461 -0.03526 1.12743 A19 1.50877 0.00035 0.00000 0.07898 0.07939 1.58816 A20 2.08356 -0.00030 0.00000 -0.04722 -0.04674 2.03682 A21 2.11029 0.00011 0.00000 -0.00171 -0.00150 2.10878 A22 2.17554 -0.00019 0.00000 0.00139 0.00030 2.17583 A23 1.99728 0.00007 0.00000 0.00031 0.00118 1.99847 A24 1.22474 0.00047 0.00000 0.04440 0.04440 1.26914 A25 2.19551 -0.00001 0.00000 -0.03030 -0.03051 2.16500 A26 1.34912 -0.00022 0.00000 -0.01680 -0.01735 1.33178 A27 1.99912 -0.00023 0.00000 -0.00118 -0.00009 1.99903 A28 2.17123 0.00034 0.00000 0.00471 0.00367 2.17490 A29 2.11276 -0.00011 0.00000 -0.00356 -0.00361 2.10915 A30 1.62230 0.00020 0.00000 0.02636 0.02676 1.64906 A31 0.87534 -0.00010 0.00000 0.01044 0.01040 0.88574 A32 2.18706 -0.00021 0.00000 -0.04669 -0.04727 2.13979 A33 2.13906 -0.00001 0.00000 0.00325 0.00256 2.14161 A34 2.12993 0.00014 0.00000 0.00136 0.00176 2.13169 A35 2.01405 -0.00013 0.00000 -0.00467 -0.00438 2.00968 A36 1.97559 0.00029 0.00000 -0.00735 -0.00754 1.96806 D1 1.21252 -0.00006 0.00000 0.00843 0.00776 1.22027 D2 -1.90493 0.00015 0.00000 0.00352 0.00323 -1.90170 D3 -1.60871 0.00016 0.00000 -0.03992 -0.03964 -1.64835 D4 1.50864 -0.00006 0.00000 -0.03506 -0.03514 1.47351 D5 3.13518 -0.00026 0.00000 0.00865 0.00850 -3.13950 D6 0.01300 -0.00002 0.00000 0.00281 0.00256 0.01556 D7 1.03410 0.00009 0.00000 0.07607 0.07592 1.11001 D8 0.01979 -0.00002 0.00000 0.00336 0.00360 0.02339 D9 -3.10239 0.00022 0.00000 -0.00248 -0.00234 -3.10474 D10 -2.08130 0.00033 0.00000 0.07078 0.07102 -2.01028 D11 -0.17114 -0.00021 0.00000 -0.03325 -0.03422 -0.20536 D12 1.85455 -0.00023 0.00000 -0.02734 -0.02625 1.82830 D13 -2.22976 -0.00028 0.00000 -0.06156 -0.06104 -2.29080 D14 -0.20261 -0.00005 0.00000 -0.02386 -0.02463 -0.22723 D15 -1.56325 0.00034 0.00000 0.01833 0.01842 -1.54483 D16 1.56033 0.00012 0.00000 0.02380 0.02395 1.58428 D17 0.28379 0.00001 0.00000 -0.01383 -0.01302 0.27076 D18 0.88137 0.00014 0.00000 0.06864 0.06759 0.94895 D19 -2.24224 0.00036 0.00000 0.06318 0.06207 -2.18017 D20 -0.34091 0.00019 0.00000 0.00949 0.00886 -0.33205 D21 1.34441 -0.00021 0.00000 0.01285 0.01197 1.35639 D22 -0.94570 -0.00005 0.00000 0.04307 0.04223 -0.90347 D23 -2.61008 0.00005 0.00000 0.00719 0.00665 -2.60343 D24 -0.85284 -0.00017 0.00000 0.02329 0.02255 -0.83029 D25 3.14023 -0.00001 0.00000 0.05350 0.05281 -3.09014 D26 1.47585 0.00009 0.00000 0.01762 0.01722 1.49308 D27 -2.71238 -0.00022 0.00000 -0.01306 -0.01285 -2.72522 D28 1.28070 -0.00006 0.00000 0.01716 0.01741 1.29811 D29 -0.38368 0.00003 0.00000 -0.01872 -0.01817 -0.40186 D30 1.64315 0.00011 0.00000 -0.00518 -0.00576 1.63740 D31 -2.78092 0.00012 0.00000 0.02691 0.02600 -2.75492 D32 -0.69875 -0.00016 0.00000 0.00630 0.00647 -0.69228 D33 1.60776 -0.00004 0.00000 -0.00848 -0.00796 1.59979 D34 -1.62426 0.00010 0.00000 0.01975 0.01973 -1.60453 D35 1.52043 0.00002 0.00000 0.02526 0.02543 1.54586 D36 -1.91824 0.00037 0.00000 0.06749 0.06737 -1.85087 D37 3.13851 0.00001 0.00000 -0.01262 -0.01294 3.12557 D38 0.01106 0.00000 0.00000 -0.01091 -0.01112 -0.00005 D39 1.22665 0.00028 0.00000 0.07338 0.07347 1.30012 D40 0.00022 -0.00007 0.00000 -0.00673 -0.00684 -0.00663 D41 -3.12722 -0.00008 0.00000 -0.00502 -0.00502 -3.13224 D42 -0.49689 0.00005 0.00000 0.02135 0.02131 -0.47558 D43 -2.61317 -0.00013 0.00000 0.04078 0.04032 -2.57285 D44 0.51511 -0.00008 0.00000 0.03831 0.03792 0.55302 D45 -1.90240 0.00038 0.00000 0.09430 0.09426 -1.80814 D46 2.26451 0.00021 0.00000 0.11373 0.11327 2.37778 D47 -0.89039 0.00026 0.00000 0.11125 0.11087 -0.77953 D48 1.25253 0.00037 0.00000 0.09592 0.09600 1.34853 D49 -0.86375 0.00019 0.00000 0.11535 0.11501 -0.74874 D50 2.26453 0.00024 0.00000 0.11287 0.11260 2.37714 D51 0.19015 0.00004 0.00000 0.00320 0.00292 0.19307 D52 0.94510 0.00009 0.00000 0.03825 0.03793 0.98303 D53 -2.17724 0.00004 0.00000 0.04161 0.04149 -2.13575 D54 -0.76715 -0.00016 0.00000 -0.03997 -0.04046 -0.80760 D55 -0.01220 -0.00011 0.00000 -0.00492 -0.00545 -0.01765 D56 -3.13454 -0.00016 0.00000 -0.00155 -0.00189 -3.13643 D57 2.36031 -0.00010 0.00000 -0.04258 -0.04297 2.31734 D58 3.11526 -0.00006 0.00000 -0.00752 -0.00797 3.10729 D59 -0.00708 -0.00010 0.00000 -0.00416 -0.00441 -0.01149 D60 -0.44068 -0.00012 0.00000 0.00439 0.00490 -0.43578 D61 -1.54098 -0.00037 0.00000 -0.04906 -0.04898 -1.58996 D62 1.58254 -0.00032 0.00000 -0.05216 -0.05225 1.53029 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.251001 0.001800 NO RMS Displacement 0.049231 0.001200 NO Predicted change in Energy=-7.681842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283515 -1.024456 0.958458 2 1 0 -0.452217 -1.241578 0.274488 3 1 0 -1.967328 -1.866571 1.124615 4 6 0 -1.454717 0.165483 1.515804 5 1 0 -2.282686 0.386135 2.201123 6 1 0 -0.785444 1.012705 1.318276 7 6 0 -2.953455 -1.453572 -1.673904 8 1 0 -2.020747 -1.438758 -2.254555 9 1 0 -3.320019 -2.453259 -1.407721 10 6 0 -3.604630 -0.344075 -1.322925 11 1 0 -4.548401 -0.398458 -0.751389 12 6 0 -3.177258 1.005294 -1.654136 13 1 0 -3.987546 1.670776 -2.001853 14 6 0 -1.925451 1.451626 -1.544893 15 1 0 -1.101902 0.825574 -1.172503 16 1 0 -1.648438 2.481874 -1.802373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098186 0.000000 3 H 1.097436 1.846318 0.000000 4 C 1.325103 2.127367 2.131910 0.000000 5 H 2.128926 3.116406 2.516545 1.097216 0.000000 6 H 2.127808 2.506456 3.118426 1.097601 1.847631 7 C 3.146772 3.177635 2.995785 3.878375 4.341692 8 H 3.322441 2.982486 3.406563 4.136373 4.822024 9 H 3.433312 3.538684 2.930308 4.345590 4.707651 10 C 3.324937 3.646223 3.314997 3.597243 3.834013 11 H 3.738306 4.306041 3.512361 3.876734 3.803469 12 C 3.812060 4.024161 4.175284 3.704180 4.005826 13 H 4.831097 5.114888 5.135066 4.588577 4.714007 14 C 3.579083 3.568461 4.258927 3.353151 3.910950 15 H 2.827824 2.605569 3.643261 2.790554 3.601209 16 H 4.477690 4.428136 5.251468 4.051356 4.563154 6 7 8 9 10 6 H 0.000000 7 C 4.442514 0.000000 8 H 4.505637 1.098781 0.000000 9 H 5.086062 1.097541 1.853226 0.000000 10 C 4.094460 1.333491 2.138913 2.129988 0.000000 11 H 4.520479 2.123241 3.119417 2.482318 1.104678 12 C 3.815240 2.469110 2.769731 3.470258 1.453667 13 H 4.659374 3.307332 3.688001 4.219745 2.160369 14 C 3.112877 3.084414 2.977754 4.148706 2.468493 15 H 2.517765 2.978952 2.672510 3.965616 2.766650 16 H 3.555511 4.148169 3.964144 5.225463 3.470238 11 12 13 14 15 11 H 0.000000 12 C 2.159978 0.000000 13 H 2.481924 1.104689 0.000000 14 C 3.306407 1.333479 2.123459 0.000000 15 H 3.681568 2.138077 3.119155 1.099476 0.000000 16 H 4.220268 2.130623 2.483768 1.097471 1.854391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036140 -0.518412 0.264128 2 1 0 -1.916223 -0.533288 1.355646 3 1 0 -2.013867 -1.508272 -0.209206 4 6 0 -2.172598 0.607056 -0.421874 5 1 0 -2.294563 0.626354 -1.512119 6 1 0 -2.160150 1.595479 0.055195 7 6 0 0.920765 -1.587808 0.387735 8 1 0 0.951849 -1.344911 1.458881 9 1 0 0.668689 -2.630147 0.154107 10 6 0 1.179117 -0.691280 -0.564993 11 1 0 1.152922 -0.975780 -1.632086 12 6 0 1.529056 0.698184 -0.319885 13 1 0 2.362565 1.077219 -0.937893 14 6 0 0.910596 1.492050 0.555017 15 1 0 0.057959 1.156176 1.162509 16 1 0 1.206052 2.538422 0.704199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0163173 2.2547252 1.6884770 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4026665419 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000749 0.008840 -0.008823 Ang= -1.43 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) = 0.786216282632E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001175356 -0.000977523 -0.000286363 2 1 0.000162869 -0.000190772 -0.000358348 3 1 0.000065369 -0.000510391 0.000836648 4 6 0.000252513 0.000542057 0.001406988 5 1 -0.000532738 0.000270856 0.000358438 6 1 0.000712100 0.000372328 0.000564770 7 6 0.000126931 -0.000037828 -0.000543345 8 1 -0.000380627 0.000302023 0.000765923 9 1 -0.000017980 -0.000035848 -0.000039611 10 6 -0.000620363 0.000844154 -0.001321512 11 1 -0.000147940 -0.000085852 -0.000299031 12 6 -0.000252114 -0.000559825 -0.000414719 13 1 0.000055984 0.000007415 0.000055872 14 6 0.000015698 0.000347102 -0.000320047 15 1 -0.000554751 -0.000375968 -0.000422243 16 1 -0.000060307 0.000088072 0.000016580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406988 RMS 0.000518035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330599 RMS 0.000273151 Search for a saddle point. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00088 0.00220 0.00343 0.00994 Eigenvalues --- 0.01321 0.01444 0.01557 0.01704 0.01800 Eigenvalues --- 0.01894 0.02183 0.02257 0.02415 0.02605 Eigenvalues --- 0.03086 0.03723 0.04073 0.04289 0.04502 Eigenvalues --- 0.05917 0.06307 0.07253 0.08149 0.08717 Eigenvalues --- 0.09654 0.10584 0.11234 0.25719 0.27871 Eigenvalues --- 0.28987 0.30621 0.31441 0.33576 0.35222 Eigenvalues --- 0.35450 0.36505 0.37063 0.41061 0.59393 Eigenvalues --- 0.70508 0.77401 Eigenvectors required to have negative eigenvalues: R9 R8 D50 D47 D49 1 -0.57723 -0.21721 0.17728 0.17625 0.17485 D46 A4 D7 D3 A10 1 0.17381 -0.17180 0.15200 -0.15104 -0.15094 RFO step: Lambda0=2.577529671D-05 Lambda=-1.56675699D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.02547207 RMS(Int)= 0.00219348 Iteration 2 RMS(Cart)= 0.00195994 RMS(Int)= 0.00013105 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00013102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07527 0.00026 0.00000 0.00187 0.00198 2.07725 R2 2.07385 0.00047 0.00000 0.00037 0.00037 2.07423 R3 2.50408 0.00133 0.00000 0.00295 0.00309 2.50717 R4 5.63608 0.00014 0.00000 -0.03231 -0.03224 5.60384 R5 6.26444 0.00122 0.00000 0.11696 0.11700 6.38143 R6 2.07344 0.00046 0.00000 0.00196 0.00217 2.07561 R7 2.07417 0.00040 0.00000 0.00050 0.00036 2.07452 R8 6.33654 0.00045 0.00000 0.11179 0.11171 6.44825 R9 7.56991 0.00073 0.00000 0.22886 0.22854 7.79845 R10 4.75789 0.00057 0.00000 0.02970 0.03005 4.78794 R11 2.07639 -0.00059 0.00000 -0.00099 -0.00108 2.07532 R12 2.07405 0.00003 0.00000 -0.00011 -0.00011 2.07395 R13 2.51993 -0.00022 0.00000 -0.00133 -0.00144 2.51849 R14 2.08754 -0.00002 0.00000 -0.00026 -0.00026 2.08728 R15 2.74703 -0.00049 0.00000 -0.00331 -0.00334 2.74370 R16 2.08756 -0.00005 0.00000 0.00029 0.00029 2.08785 R17 2.51991 0.00004 0.00000 0.00048 0.00054 2.52045 R18 2.07771 0.00000 0.00000 -0.00021 -0.00002 2.07769 R19 2.07392 0.00006 0.00000 0.00010 0.00010 2.07402 A1 1.99792 0.00003 0.00000 -0.00131 -0.00122 1.99670 A2 2.13803 0.00015 0.00000 0.00009 0.00020 2.13823 A3 2.14705 -0.00018 0.00000 0.00125 0.00105 2.14810 A4 1.71439 -0.00017 0.00000 0.04031 0.04063 1.75502 A5 1.41370 0.00018 0.00000 -0.01285 -0.01287 1.40083 A6 2.14218 0.00015 0.00000 0.00571 0.00580 2.14798 A7 2.13966 -0.00013 0.00000 -0.00391 -0.00414 2.13552 A8 1.54945 -0.00020 0.00000 -0.02272 -0.02263 1.52682 A9 2.00128 -0.00003 0.00000 -0.00180 -0.00166 1.99962 A10 1.96823 -0.00029 0.00000 0.02967 0.02979 1.99802 A11 1.18669 0.00021 0.00000 -0.00555 -0.00573 1.18096 A12 1.15762 0.00018 0.00000 -0.03156 -0.03163 1.12599 A13 1.61483 -0.00028 0.00000 0.01074 0.01085 1.62569 A14 2.00860 0.00004 0.00000 0.00133 0.00135 2.00995 A15 2.14407 -0.00012 0.00000 -0.00282 -0.00287 2.14121 A16 2.13048 0.00008 0.00000 0.00149 0.00152 2.13200 A17 1.57001 0.00061 0.00000 0.00694 0.00669 1.57670 A18 1.12743 -0.00007 0.00000 -0.00442 -0.00444 1.12298 A19 1.58816 0.00025 0.00000 0.00791 0.00789 1.59605 A20 2.03682 -0.00019 0.00000 -0.00315 -0.00317 2.03366 A21 2.10878 0.00002 0.00000 0.00186 0.00187 2.11066 A22 2.17583 -0.00007 0.00000 -0.00395 -0.00405 2.17179 A23 1.99847 0.00005 0.00000 0.00209 0.00217 2.00063 A24 1.26914 0.00039 0.00000 -0.00069 -0.00059 1.26855 A25 2.16500 -0.00001 0.00000 0.03136 0.03138 2.19638 A26 1.33178 -0.00018 0.00000 -0.02320 -0.02317 1.30861 A27 1.99903 -0.00012 0.00000 -0.00163 -0.00164 1.99739 A28 2.17490 0.00018 0.00000 0.00201 0.00177 2.17667 A29 2.10915 -0.00006 0.00000 -0.00040 -0.00015 2.10900 A30 1.64906 0.00025 0.00000 0.02228 0.02225 1.67131 A31 0.88574 -0.00013 0.00000 -0.03048 -0.03052 0.85522 A32 2.13979 -0.00010 0.00000 0.00203 0.00194 2.14173 A33 2.14161 0.00000 0.00000 0.00122 0.00141 2.14302 A34 2.13169 -0.00007 0.00000 -0.00096 -0.00116 2.13053 A35 2.00968 0.00006 0.00000 -0.00024 -0.00023 2.00945 A36 1.96806 0.00019 0.00000 0.04271 0.04277 2.01082 D1 1.22027 -0.00004 0.00000 -0.00547 -0.00565 1.21463 D2 -1.90170 0.00023 0.00000 -0.00699 -0.00723 -1.90892 D3 -1.64835 0.00015 0.00000 0.04239 0.04237 -1.60598 D4 1.47351 -0.00011 0.00000 0.04390 0.04395 1.51746 D5 -3.13950 -0.00040 0.00000 -0.00288 -0.00275 3.14094 D6 0.01556 -0.00011 0.00000 -0.00276 -0.00267 0.01289 D7 1.11001 0.00005 0.00000 -0.02485 -0.02494 1.08507 D8 0.02339 -0.00012 0.00000 -0.00451 -0.00444 0.01895 D9 -3.10474 0.00018 0.00000 -0.00439 -0.00437 -3.10910 D10 -2.01028 0.00034 0.00000 -0.02648 -0.02663 -2.03691 D11 -0.20536 -0.00024 0.00000 0.01438 0.01430 -0.19106 D12 1.82830 -0.00019 0.00000 0.00144 0.00151 1.82981 D13 -2.29080 -0.00028 0.00000 0.00045 0.00054 -2.29025 D14 -0.22723 -0.00014 0.00000 0.00654 0.00670 -0.22054 D15 -1.54483 0.00036 0.00000 0.00544 0.00519 -1.53963 D16 1.58428 0.00009 0.00000 0.00531 0.00511 1.58939 D17 0.27076 -0.00004 0.00000 0.00141 0.00153 0.27230 D18 0.94895 0.00005 0.00000 -0.02075 -0.02069 0.92826 D19 -2.18017 0.00033 0.00000 -0.02069 -0.02069 -2.20086 D20 -0.33205 0.00008 0.00000 0.01158 0.01162 -0.32043 D21 1.35639 -0.00006 0.00000 -0.02213 -0.02236 1.33403 D22 -0.90347 0.00011 0.00000 -0.01914 -0.01932 -0.92279 D23 -2.60343 0.00001 0.00000 -0.00087 -0.00090 -2.60433 D24 -0.83029 -0.00005 0.00000 -0.02521 -0.02533 -0.85562 D25 -3.09014 0.00012 0.00000 -0.02222 -0.02229 -3.11243 D26 1.49308 0.00002 0.00000 -0.00395 -0.00387 1.48921 D27 -2.72522 -0.00017 0.00000 -0.01302 -0.01309 -2.73832 D28 1.29811 0.00001 0.00000 -0.01003 -0.01006 1.28805 D29 -0.40186 -0.00009 0.00000 0.00824 0.00837 -0.39349 D30 1.63740 0.00003 0.00000 0.00516 0.00517 1.64256 D31 -2.75492 0.00012 0.00000 -0.00050 -0.00030 -2.75522 D32 -0.69228 -0.00007 0.00000 -0.01305 -0.01317 -0.70545 D33 1.59979 0.00003 0.00000 0.00545 0.00554 1.60533 D34 -1.60453 0.00018 0.00000 0.00360 0.00367 -1.60086 D35 1.54586 0.00010 0.00000 0.00315 0.00314 1.54899 D36 -1.85087 0.00035 0.00000 0.00579 0.00586 -1.84501 D37 3.12557 0.00008 0.00000 -0.00025 -0.00014 3.12543 D38 -0.00005 0.00009 0.00000 0.00044 0.00054 0.00049 D39 1.30012 0.00026 0.00000 0.00530 0.00530 1.30542 D40 -0.00663 -0.00001 0.00000 -0.00074 -0.00070 -0.00733 D41 -3.13224 0.00000 0.00000 -0.00005 -0.00002 -3.13227 D42 -0.47558 -0.00005 0.00000 0.00973 0.00980 -0.46578 D43 -2.57285 -0.00019 0.00000 -0.02479 -0.02474 -2.59759 D44 0.55302 -0.00008 0.00000 -0.02600 -0.02595 0.52707 D45 -1.80814 0.00017 0.00000 0.01856 0.01867 -1.78947 D46 2.37778 0.00004 0.00000 -0.01596 -0.01587 2.36191 D47 -0.77953 0.00015 0.00000 -0.01717 -0.01709 -0.79662 D48 1.34853 0.00018 0.00000 0.01921 0.01930 1.36783 D49 -0.74874 0.00005 0.00000 -0.01531 -0.01524 -0.76398 D50 2.37714 0.00016 0.00000 -0.01652 -0.01645 2.36068 D51 0.19307 0.00007 0.00000 -0.00255 -0.00257 0.19050 D52 0.98303 0.00011 0.00000 -0.02440 -0.02461 0.95842 D53 -2.13575 0.00002 0.00000 -0.02560 -0.02579 -2.16154 D54 -0.80760 -0.00017 0.00000 0.02254 0.02273 -0.78487 D55 -0.01765 -0.00013 0.00000 0.00069 0.00069 -0.01696 D56 -3.13643 -0.00022 0.00000 -0.00051 -0.00049 -3.13691 D57 2.31734 -0.00005 0.00000 0.02125 0.02143 2.33877 D58 3.10729 -0.00001 0.00000 -0.00060 -0.00061 3.10668 D59 -0.01149 -0.00010 0.00000 -0.00180 -0.00179 -0.01327 D60 -0.43578 -0.00011 0.00000 -0.00320 -0.00361 -0.43938 D61 -1.58996 -0.00040 0.00000 -0.00661 -0.00679 -1.59675 D62 1.53029 -0.00031 0.00000 -0.00550 -0.00570 1.52459 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.145815 0.001800 NO RMS Displacement 0.027149 0.001200 NO Predicted change in Energy=-3.605163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276150 -1.026116 0.976825 2 1 0 -0.470035 -1.230257 0.257920 3 1 0 -1.949395 -1.874281 1.156146 4 6 0 -1.429688 0.155981 1.559325 5 1 0 -2.231950 0.370167 2.278285 6 1 0 -0.766799 1.005299 1.348657 7 6 0 -2.962333 -1.450657 -1.685823 8 1 0 -2.025408 -1.435218 -2.258536 9 1 0 -3.328303 -2.449709 -1.416689 10 6 0 -3.617389 -0.340409 -1.347561 11 1 0 -4.565921 -0.390287 -0.783812 12 6 0 -3.185035 1.003507 -1.686646 13 1 0 -3.989434 1.661590 -2.061540 14 6 0 -1.937376 1.456051 -1.554457 15 1 0 -1.119576 0.839344 -1.154837 16 1 0 -1.658962 2.483734 -1.820746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099236 0.000000 3 H 1.097634 1.846641 0.000000 4 C 1.326738 2.129846 2.134154 0.000000 5 H 2.134703 3.122111 2.525189 1.098364 0.000000 6 H 2.127051 2.505093 3.118906 1.097791 1.847774 7 C 3.180116 3.168321 3.046684 3.932082 4.423009 8 H 3.346089 2.965425 3.443633 4.178859 4.887210 9 H 3.459315 3.530025 2.975229 4.387598 4.775617 10 C 3.369624 3.643519 3.376909 3.671841 3.946026 11 H 3.785065 4.308949 3.579369 3.952803 3.924557 12 C 3.854515 4.017743 4.229650 3.786273 4.126763 13 H 4.880301 5.111638 5.197850 4.682928 4.857016 14 C 3.606350 3.557253 4.294022 3.412267 3.994475 15 H 2.836976 2.588635 3.659645 2.815995 3.639207 16 H 4.504663 4.419064 5.285691 4.110460 4.647315 6 7 8 9 10 6 H 0.000000 7 C 4.478857 0.000000 8 H 4.533439 1.098211 0.000000 9 H 5.113270 1.097484 1.853493 0.000000 10 C 4.148058 1.332730 2.136091 2.130139 0.000000 11 H 4.574758 2.123559 3.117835 2.484643 1.104543 12 C 3.880842 2.464247 2.760284 3.466713 1.451901 13 H 4.737672 3.298815 3.672387 4.213752 2.157819 14 C 3.162515 3.084922 2.977064 4.148327 2.468302 15 H 2.533668 2.986939 2.685576 3.970505 2.769121 16 H 3.609272 4.146856 3.960319 5.223870 3.469167 11 12 13 14 15 11 H 0.000000 12 C 2.159772 0.000000 13 H 2.484980 1.104842 0.000000 14 C 3.303348 1.333763 2.123751 0.000000 15 H 3.677900 2.139134 3.119982 1.099465 0.000000 16 H 4.217302 2.130248 2.482942 1.097523 1.854290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053538 -0.527998 0.268398 2 1 0 -1.885219 -0.537213 1.354632 3 1 0 -2.044461 -1.520473 -0.200336 4 6 0 -2.230715 0.594547 -0.416243 5 1 0 -2.398950 0.614471 -1.501464 6 1 0 -2.207939 1.583216 0.060367 7 6 0 0.944743 -1.581436 0.385522 8 1 0 0.969327 -1.334201 1.455260 9 1 0 0.695527 -2.624725 0.153331 10 6 0 1.207252 -0.686199 -0.566217 11 1 0 1.189004 -0.970241 -1.633458 12 6 0 1.552700 0.701499 -0.315268 13 1 0 2.400369 1.077417 -0.915951 14 6 0 0.916330 1.499308 0.543486 15 1 0 0.049517 1.168322 1.133321 16 1 0 1.212191 2.545105 0.696230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0314081 2.1869971 1.6486061 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9862760364 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000888 -0.001389 -0.003057 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.782844840500E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814207 0.000837794 0.000631121 2 1 -0.000350476 0.000109176 0.000178626 3 1 0.000113222 -0.000211588 0.000810568 4 6 0.000346711 -0.001143885 0.000308568 5 1 0.000125542 -0.000426457 -0.000292428 6 1 0.000590550 0.000410334 0.000547147 7 6 0.000329073 -0.001192076 -0.000504840 8 1 0.000044852 0.000051622 0.000514120 9 1 -0.000027095 -0.000054932 -0.000077349 10 6 -0.001143213 0.000192928 -0.000671479 11 1 -0.000199520 -0.000071715 -0.000255473 12 6 0.000265153 0.001466918 -0.000419616 13 1 0.000150698 0.000159327 -0.000009398 14 6 -0.000392522 0.000234378 -0.000437872 15 1 -0.000636328 -0.000442159 -0.000378374 16 1 -0.000030853 0.000080336 0.000056679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466918 RMS 0.000517153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190808 RMS 0.000281696 Search for a saddle point. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00028 0.00221 0.00339 0.00992 Eigenvalues --- 0.01322 0.01444 0.01548 0.01700 0.01802 Eigenvalues --- 0.01888 0.02181 0.02247 0.02411 0.02601 Eigenvalues --- 0.03069 0.03699 0.04031 0.04272 0.04464 Eigenvalues --- 0.05886 0.06287 0.07173 0.08136 0.08707 Eigenvalues --- 0.09658 0.10514 0.11234 0.25514 0.27654 Eigenvalues --- 0.28948 0.30536 0.31257 0.33517 0.35198 Eigenvalues --- 0.35447 0.36494 0.37057 0.41073 0.59075 Eigenvalues --- 0.70458 0.77341 Eigenvectors required to have negative eigenvalues: R9 R5 R8 R4 A4 1 0.68679 0.33098 0.32089 -0.20624 0.15568 D4 D3 A36 A10 A12 1 0.14393 0.14260 0.12077 0.11942 -0.11672 RFO step: Lambda0=8.592936485D-04 Lambda=-1.48076754D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03545883 RMS(Int)= 0.00096660 Iteration 2 RMS(Cart)= 0.00095443 RMS(Int)= 0.00043866 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00043866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07725 -0.00037 0.00000 -0.00123 -0.00100 2.07625 R2 2.07423 0.00023 0.00000 0.00014 0.00012 2.07435 R3 2.50717 -0.00108 0.00000 -0.00133 -0.00111 2.50607 R4 5.60384 0.00017 0.00000 0.07288 0.07300 5.67684 R5 6.38143 0.00096 0.00000 -0.00539 -0.00488 6.37655 R6 2.07561 -0.00034 0.00000 -0.00083 -0.00003 2.07558 R7 2.07452 0.00037 0.00000 0.00020 0.00024 2.07476 R8 6.44825 0.00058 0.00000 -0.06051 -0.06063 6.38762 R9 7.79845 0.00047 0.00000 -0.19817 -0.19928 7.59917 R10 4.78794 0.00044 0.00000 0.08859 0.08932 4.87726 R11 2.07532 -0.00020 0.00000 0.00050 0.00032 2.07563 R12 2.07395 0.00004 0.00000 -0.00009 -0.00009 2.07385 R13 2.51849 0.00109 0.00000 0.00137 0.00113 2.51962 R14 2.08728 0.00004 0.00000 0.00003 0.00003 2.08731 R15 2.74370 0.00119 0.00000 0.00024 0.00031 2.74400 R16 2.08785 -0.00001 0.00000 -0.00001 -0.00001 2.08784 R17 2.52045 -0.00044 0.00000 0.00024 0.00005 2.52050 R18 2.07769 0.00001 0.00000 -0.00051 -0.00040 2.07729 R19 2.07402 0.00005 0.00000 0.00001 0.00001 2.07403 A1 1.99670 -0.00006 0.00000 0.00092 0.00141 1.99811 A2 2.13823 0.00011 0.00000 -0.00038 0.00006 2.13829 A3 2.14810 -0.00006 0.00000 -0.00052 -0.00144 2.14666 A4 1.75502 0.00021 0.00000 -0.07675 -0.07607 1.67895 A5 1.40083 0.00016 0.00000 0.04641 0.04623 1.44706 A6 2.14798 -0.00018 0.00000 -0.00110 -0.00150 2.14647 A7 2.13552 0.00015 0.00000 0.00084 -0.00036 2.13516 A8 1.52682 0.00023 0.00000 0.02366 0.02412 1.55094 A9 1.99962 0.00003 0.00000 0.00026 0.00187 2.00149 A10 1.99802 -0.00027 0.00000 -0.06924 -0.06919 1.92883 A11 1.18096 0.00010 0.00000 0.04114 0.04116 1.22212 A12 1.12599 0.00024 0.00000 0.06694 0.06719 1.19317 A13 1.62569 -0.00018 0.00000 -0.04494 -0.04473 1.58096 A14 2.00995 0.00002 0.00000 0.00007 0.00008 2.01003 A15 2.14121 -0.00012 0.00000 -0.00003 -0.00005 2.14116 A16 2.13200 0.00010 0.00000 -0.00005 -0.00004 2.13195 A17 1.57670 0.00030 0.00000 0.05235 0.05164 1.62834 A18 1.12298 -0.00001 0.00000 -0.01752 -0.01762 1.10536 A19 1.59605 0.00016 0.00000 0.04327 0.04330 1.63935 A20 2.03366 -0.00028 0.00000 -0.02767 -0.02749 2.00616 A21 2.11066 -0.00008 0.00000 -0.00190 -0.00180 2.10886 A22 2.17179 0.00016 0.00000 0.00127 0.00068 2.17247 A23 2.00063 -0.00008 0.00000 0.00061 0.00111 2.00174 A24 1.26855 0.00001 0.00000 0.02865 0.02867 1.29722 A25 2.19638 0.00022 0.00000 -0.04319 -0.04292 2.15347 A26 1.30861 -0.00020 0.00000 0.00665 0.00622 1.31483 A27 1.99739 0.00014 0.00000 0.00115 0.00194 1.99933 A28 2.17667 -0.00009 0.00000 0.00107 0.00003 2.17669 A29 2.10900 -0.00006 0.00000 -0.00221 -0.00196 2.10704 A30 1.67131 0.00029 0.00000 0.00096 0.00120 1.67251 A31 0.85522 -0.00017 0.00000 0.02923 0.02916 0.88438 A32 2.14173 -0.00006 0.00000 -0.02833 -0.02887 2.11285 A33 2.14302 0.00004 0.00000 -0.00012 -0.00067 2.14235 A34 2.13053 -0.00012 0.00000 -0.00058 -0.00071 2.12982 A35 2.00945 0.00008 0.00000 0.00069 0.00137 2.01082 A36 2.01082 0.00020 0.00000 -0.03710 -0.03697 1.97386 D1 1.21463 -0.00020 0.00000 0.00821 0.00752 1.22215 D2 -1.90892 -0.00014 0.00000 0.00679 0.00608 -1.90284 D3 -1.60598 0.00016 0.00000 -0.06207 -0.06192 -1.66790 D4 1.51746 0.00009 0.00000 -0.06064 -0.06046 1.45700 D5 3.14094 -0.00010 0.00000 0.00353 0.00387 -3.13838 D6 0.01289 -0.00011 0.00000 0.00341 0.00355 0.01644 D7 1.08507 0.00012 0.00000 0.07206 0.07201 1.15708 D8 0.01895 -0.00003 0.00000 0.00197 0.00227 0.02123 D9 -3.10910 -0.00004 0.00000 0.00186 0.00196 -3.10714 D10 -2.03691 0.00019 0.00000 0.07051 0.07041 -1.96650 D11 -0.19106 -0.00018 0.00000 -0.03681 -0.03714 -0.22820 D12 1.82981 -0.00005 0.00000 -0.01308 -0.01251 1.81730 D13 -2.29025 -0.00022 0.00000 -0.03444 -0.03400 -2.32425 D14 -0.22054 -0.00031 0.00000 -0.01687 -0.01655 -0.23708 D15 -1.53963 -0.00011 0.00000 0.01238 0.01213 -1.52750 D16 1.58939 -0.00010 0.00000 0.01249 0.01241 1.60180 D17 0.27230 -0.00012 0.00000 -0.01057 -0.00969 0.26261 D18 0.92826 0.00036 0.00000 0.06115 0.06073 0.98899 D19 -2.20086 0.00035 0.00000 0.06106 0.06046 -2.14040 D20 -0.32043 0.00007 0.00000 -0.00332 -0.00339 -0.32382 D21 1.33403 -0.00008 0.00000 0.02862 0.02785 1.36187 D22 -0.92279 0.00006 0.00000 0.04678 0.04598 -0.87681 D23 -2.60433 -0.00002 0.00000 0.00698 0.00676 -2.59757 D24 -0.85562 0.00008 0.00000 0.03609 0.03538 -0.82024 D25 -3.11243 0.00021 0.00000 0.05425 0.05351 -3.05892 D26 1.48921 0.00014 0.00000 0.01445 0.01429 1.50350 D27 -2.73832 -0.00007 0.00000 0.00184 0.00218 -2.73613 D28 1.28805 0.00007 0.00000 0.02000 0.02031 1.30837 D29 -0.39349 -0.00001 0.00000 -0.01981 -0.01890 -0.41239 D30 1.64256 0.00002 0.00000 -0.00792 -0.00787 1.63470 D31 -2.75522 0.00019 0.00000 0.01636 0.01590 -2.73932 D32 -0.70545 0.00000 0.00000 0.01498 0.01495 -0.69050 D33 1.60533 0.00014 0.00000 -0.00869 -0.00850 1.59683 D34 -1.60086 -0.00007 0.00000 0.00982 0.01013 -1.59074 D35 1.54899 -0.00027 0.00000 0.01203 0.01219 1.56118 D36 -1.84501 0.00046 0.00000 0.04083 0.04106 -1.80395 D37 3.12543 0.00020 0.00000 -0.00520 -0.00494 3.12049 D38 0.00049 0.00006 0.00000 -0.00427 -0.00398 -0.00350 D39 1.30542 0.00025 0.00000 0.04319 0.04326 1.34868 D40 -0.00733 -0.00001 0.00000 -0.00284 -0.00274 -0.01007 D41 -3.13227 -0.00015 0.00000 -0.00190 -0.00178 -3.13405 D42 -0.46578 0.00036 0.00000 0.00163 0.00214 -0.46364 D43 -2.59759 0.00013 0.00000 0.03953 0.03941 -2.55818 D44 0.52707 0.00015 0.00000 0.04005 0.03987 0.56694 D45 -1.78947 0.00048 0.00000 0.03934 0.03995 -1.74952 D46 2.36191 0.00024 0.00000 0.07724 0.07721 2.43912 D47 -0.79662 0.00027 0.00000 0.07776 0.07768 -0.71894 D48 1.36783 0.00034 0.00000 0.04025 0.04088 1.40871 D49 -0.76398 0.00011 0.00000 0.07815 0.07814 -0.68583 D50 2.36068 0.00014 0.00000 0.07867 0.07860 2.43929 D51 0.19050 -0.00002 0.00000 0.00451 0.00410 0.19460 D52 0.95842 -0.00003 0.00000 0.04333 0.04300 1.00142 D53 -2.16154 -0.00012 0.00000 0.04383 0.04364 -2.11790 D54 -0.78487 0.00009 0.00000 -0.04303 -0.04321 -0.82808 D55 -0.01696 0.00009 0.00000 -0.00421 -0.00431 -0.02127 D56 -3.13691 -0.00001 0.00000 -0.00371 -0.00367 -3.14059 D57 2.33877 0.00012 0.00000 -0.04245 -0.04268 2.29608 D58 3.10668 0.00012 0.00000 -0.00363 -0.00379 3.10290 D59 -0.01327 0.00003 0.00000 -0.00313 -0.00315 -0.01642 D60 -0.43938 -0.00011 0.00000 0.00619 0.00622 -0.43316 D61 -1.59675 -0.00037 0.00000 -0.02731 -0.02725 -1.62400 D62 1.52459 -0.00028 0.00000 -0.02779 -0.02787 1.49672 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.150063 0.001800 NO RMS Displacement 0.035458 0.001200 NO Predicted change in Energy=-1.753861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251796 -1.027634 0.985323 2 1 0 -0.404303 -1.259136 0.325535 3 1 0 -1.951671 -1.859772 1.135856 4 6 0 -1.420928 0.166867 1.535997 5 1 0 -2.263459 0.405825 2.198875 6 1 0 -0.730973 1.001012 1.352745 7 6 0 -2.964202 -1.446225 -1.680008 8 1 0 -2.003713 -1.420600 -2.212211 9 1 0 -3.336348 -2.449580 -1.436800 10 6 0 -3.639951 -0.342088 -1.360625 11 1 0 -4.613393 -0.404212 -0.842360 12 6 0 -3.200011 1.007781 -1.665247 13 1 0 -4.004219 1.688899 -1.996900 14 6 0 -1.943854 1.441322 -1.550743 15 1 0 -1.124942 0.802753 -1.190227 16 1 0 -1.659991 2.473528 -1.792698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098707 0.000000 3 H 1.097697 1.847087 0.000000 4 C 1.326153 2.128903 2.132854 0.000000 5 H 2.133302 3.120570 2.521934 1.098347 0.000000 6 H 2.126420 2.504025 3.117889 1.097916 1.848973 7 C 3.195550 3.257344 3.020817 3.914901 4.355096 8 H 3.308175 3.004054 3.377149 4.112026 4.781315 9 H 3.497709 3.622136 2.980565 4.399108 4.745794 10 C 3.417122 3.762118 3.374325 3.684225 3.888977 11 H 3.876779 4.450990 3.621706 4.021758 3.927780 12 C 3.868330 4.113163 4.198499 3.757690 4.021309 13 H 4.883547 5.200385 5.159475 4.633717 4.720281 14 C 3.606428 3.630856 4.256184 3.380185 3.903081 15 H 2.845949 2.658617 3.630865 2.815005 3.597191 16 H 4.488001 4.471738 5.238224 4.056851 4.535661 6 7 8 9 10 6 H 0.000000 7 C 4.491533 0.000000 8 H 4.493661 1.098378 0.000000 9 H 5.145496 1.097435 1.853639 0.000000 10 C 4.198624 1.333327 2.136741 2.130610 0.000000 11 H 4.676144 2.123034 3.117685 2.483491 1.104557 12 C 3.899291 2.465353 2.761762 3.467581 1.452063 13 H 4.733650 3.318291 3.703696 4.229275 2.159270 14 C 3.177294 3.065248 2.937979 4.134143 2.468490 15 H 2.580934 2.946296 2.599998 3.940658 2.768567 16 H 3.595161 4.132569 3.931713 5.212852 3.469095 11 12 13 14 15 11 H 0.000000 12 C 2.160675 0.000000 13 H 2.466814 1.104837 0.000000 14 C 3.321783 1.333791 2.122605 0.000000 15 H 3.707703 2.138596 3.118687 1.099254 0.000000 16 H 4.231680 2.129864 2.480473 1.097529 1.854922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073176 -0.541113 0.249666 2 1 0 -1.998744 -0.563581 1.345618 3 1 0 -2.006610 -1.525681 -0.231098 4 6 0 -2.212034 0.587693 -0.432388 5 1 0 -2.290111 0.618867 -1.527513 6 1 0 -2.245752 1.569581 0.057693 7 6 0 0.948884 -1.569896 0.392146 8 1 0 0.909656 -1.307179 1.457921 9 1 0 0.736908 -2.621939 0.162722 10 6 0 1.244189 -0.682078 -0.557767 11 1 0 1.294483 -0.984182 -1.619016 12 6 0 1.541441 0.717614 -0.310805 13 1 0 2.363761 1.127512 -0.924351 14 6 0 0.890564 1.490191 0.560104 15 1 0 0.044983 1.126806 1.161189 16 1 0 1.152213 2.545326 0.711100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0381000 2.1838749 1.6513097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9826634786 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001536 0.006285 -0.003680 Ang= -0.85 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) = 0.781063915290E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753489 0.000081575 0.000435582 2 1 -0.000187905 0.000012832 -0.000106244 3 1 0.000124785 -0.000308350 0.000726995 4 6 0.000376519 -0.000383756 0.000619177 5 1 0.000123395 -0.000212725 -0.000297445 6 1 0.000445742 0.000398359 0.000712284 7 6 0.000126116 -0.000788820 -0.000608037 8 1 -0.000010411 0.000061882 0.000671304 9 1 -0.000023829 -0.000052359 -0.000056410 10 6 -0.000907263 0.000422563 -0.000910074 11 1 -0.000055589 -0.000022995 -0.000156226 12 6 -0.000342124 0.000729516 -0.000330316 13 1 0.000119982 -0.000008480 -0.000098187 14 6 -0.000152232 0.000412376 -0.000374640 15 1 -0.000449671 -0.000403060 -0.000353238 16 1 0.000058996 0.000061442 0.000125475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910074 RMS 0.000410577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012944 RMS 0.000212292 Search for a saddle point. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 0.00053 0.00208 0.00335 0.00997 Eigenvalues --- 0.01322 0.01445 0.01562 0.01704 0.01809 Eigenvalues --- 0.01896 0.02184 0.02269 0.02417 0.02610 Eigenvalues --- 0.03089 0.03735 0.04098 0.04336 0.04548 Eigenvalues --- 0.05948 0.06326 0.07312 0.08207 0.08736 Eigenvalues --- 0.09628 0.10681 0.11210 0.25910 0.27744 Eigenvalues --- 0.28973 0.30714 0.31625 0.33593 0.35227 Eigenvalues --- 0.35458 0.36506 0.37075 0.41126 0.59264 Eigenvalues --- 0.70577 0.77432 Eigenvectors required to have negative eigenvalues: R9 R8 R5 R4 A4 1 -0.66110 -0.27966 -0.24118 0.22777 -0.17369 D3 D4 A10 A12 D7 1 -0.15557 -0.15426 -0.14387 0.14073 0.13540 RFO step: Lambda0=4.468487821D-04 Lambda=-1.45652766D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.03881383 RMS(Int)= 0.00106739 Iteration 2 RMS(Cart)= 0.00103499 RMS(Int)= 0.00049721 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00049721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07625 -0.00012 0.00000 -0.00060 -0.00044 2.07582 R2 2.07435 0.00029 0.00000 0.00067 0.00066 2.07501 R3 2.50607 -0.00013 0.00000 -0.00042 -0.00029 2.50578 R4 5.67684 0.00012 0.00000 0.09185 0.09194 5.76878 R5 6.37655 0.00101 0.00000 0.04096 0.04150 6.41806 R6 2.07558 -0.00029 0.00000 -0.00009 0.00070 2.07628 R7 2.07476 0.00026 0.00000 -0.00038 -0.00021 2.07454 R8 6.38762 0.00049 0.00000 -0.02705 -0.02711 6.36051 R9 7.59917 0.00048 0.00000 -0.15180 -0.15287 7.44630 R10 4.87726 0.00048 0.00000 0.12748 0.12816 5.00542 R11 2.07563 -0.00026 0.00000 -0.00001 -0.00012 2.07552 R12 2.07385 0.00004 0.00000 -0.00006 -0.00006 2.07380 R13 2.51962 0.00068 0.00000 0.00097 0.00075 2.52037 R14 2.08731 -0.00002 0.00000 -0.00002 -0.00002 2.08729 R15 2.74400 0.00058 0.00000 -0.00059 -0.00054 2.74346 R16 2.08784 -0.00006 0.00000 -0.00016 -0.00016 2.08768 R17 2.52050 0.00008 0.00000 0.00099 0.00067 2.52117 R18 2.07729 0.00011 0.00000 0.00004 -0.00010 2.07719 R19 2.07403 0.00005 0.00000 -0.00002 -0.00002 2.07401 A1 1.99811 -0.00007 0.00000 0.00113 0.00175 1.99986 A2 2.13829 0.00015 0.00000 -0.00013 0.00021 2.13850 A3 2.14666 -0.00007 0.00000 -0.00097 -0.00193 2.14473 A4 1.67895 0.00009 0.00000 -0.07781 -0.07730 1.60164 A5 1.44706 0.00017 0.00000 0.05221 0.05193 1.49899 A6 2.14647 -0.00013 0.00000 -0.00111 -0.00170 2.14477 A7 2.13516 0.00017 0.00000 0.00128 -0.00016 2.13499 A8 1.55094 0.00012 0.00000 0.02255 0.02302 1.57396 A9 2.00149 -0.00004 0.00000 -0.00015 0.00188 2.00337 A10 1.92883 -0.00028 0.00000 -0.07593 -0.07595 1.85287 A11 1.22212 0.00015 0.00000 0.05213 0.05218 1.27430 A12 1.19317 0.00028 0.00000 0.07235 0.07277 1.26595 A13 1.58096 -0.00022 0.00000 -0.05414 -0.05384 1.52712 A14 2.01003 0.00001 0.00000 0.00023 0.00016 2.01019 A15 2.14116 -0.00007 0.00000 -0.00032 -0.00017 2.14099 A16 2.13195 0.00006 0.00000 0.00008 0.00001 2.13196 A17 1.62834 0.00041 0.00000 0.06328 0.06269 1.69103 A18 1.10536 -0.00005 0.00000 -0.02197 -0.02214 1.08322 A19 1.63935 0.00016 0.00000 0.05133 0.05138 1.69073 A20 2.00616 -0.00019 0.00000 -0.03227 -0.03199 1.97417 A21 2.10886 -0.00007 0.00000 -0.00215 -0.00200 2.10686 A22 2.17247 0.00019 0.00000 0.00135 0.00068 2.17314 A23 2.00174 -0.00012 0.00000 0.00080 0.00133 2.00307 A24 1.29722 0.00013 0.00000 0.03318 0.03319 1.33041 A25 2.15347 0.00019 0.00000 -0.03433 -0.03399 2.11948 A26 1.31483 -0.00025 0.00000 -0.00429 -0.00492 1.30991 A27 1.99933 0.00003 0.00000 0.00207 0.00291 2.00224 A28 2.17669 -0.00003 0.00000 -0.00108 -0.00208 2.17461 A29 2.10704 0.00000 0.00000 -0.00097 -0.00082 2.10623 A30 1.67251 0.00026 0.00000 0.01249 0.01281 1.68532 A31 0.88438 -0.00015 0.00000 0.02076 0.02072 0.90510 A32 2.11285 -0.00012 0.00000 -0.03673 -0.03726 2.07559 A33 2.14235 0.00002 0.00000 -0.00077 -0.00142 2.14093 A34 2.12982 -0.00003 0.00000 0.00091 0.00101 2.13083 A35 2.01082 0.00001 0.00000 -0.00016 0.00038 2.01120 A36 1.97386 0.00016 0.00000 -0.02469 -0.02475 1.94911 D1 1.22215 -0.00018 0.00000 0.00451 0.00372 1.22587 D2 -1.90284 -0.00004 0.00000 0.00220 0.00145 -1.90140 D3 -1.66790 0.00015 0.00000 -0.05968 -0.05959 -1.72750 D4 1.45700 0.00001 0.00000 -0.05735 -0.05729 1.39971 D5 -3.13838 -0.00021 0.00000 0.00336 0.00361 -3.13477 D6 0.01644 -0.00014 0.00000 0.00126 0.00126 0.01770 D7 1.15708 0.00008 0.00000 0.08058 0.08050 1.23758 D8 0.02123 -0.00006 0.00000 0.00084 0.00112 0.02234 D9 -3.10714 0.00001 0.00000 -0.00125 -0.00123 -3.10838 D10 -1.96650 0.00023 0.00000 0.07806 0.07801 -1.88849 D11 -0.22820 -0.00015 0.00000 -0.03805 -0.03862 -0.26683 D12 1.81730 -0.00003 0.00000 -0.01104 -0.01032 1.80698 D13 -2.32425 -0.00018 0.00000 -0.03658 -0.03618 -2.36043 D14 -0.23708 -0.00029 0.00000 -0.01727 -0.01711 -0.25420 D15 -1.52750 0.00007 0.00000 0.01784 0.01758 -1.50992 D16 1.60180 0.00001 0.00000 0.01980 0.01975 1.62155 D17 0.26261 -0.00005 0.00000 -0.01017 -0.00923 0.25337 D18 0.98899 0.00023 0.00000 0.06912 0.06840 1.05738 D19 -2.14040 0.00030 0.00000 0.06720 0.06625 -2.07415 D20 -0.32382 0.00005 0.00000 0.00133 0.00097 -0.32286 D21 1.36187 -0.00014 0.00000 0.02097 0.02011 1.38198 D22 -0.87681 0.00000 0.00000 0.04478 0.04391 -0.83290 D23 -2.59757 -0.00003 0.00000 0.00784 0.00741 -2.59016 D24 -0.82024 0.00002 0.00000 0.03026 0.02949 -0.79075 D25 -3.05892 0.00015 0.00000 0.05407 0.05329 -3.00563 D26 1.50350 0.00012 0.00000 0.01713 0.01679 1.52029 D27 -2.73613 -0.00005 0.00000 -0.00260 -0.00209 -2.73823 D28 1.30837 0.00009 0.00000 0.02121 0.02171 1.33008 D29 -0.41239 0.00005 0.00000 -0.01573 -0.01479 -0.42718 D30 1.63470 0.00002 0.00000 -0.00859 -0.00886 1.62584 D31 -2.73932 0.00011 0.00000 0.01605 0.01547 -2.72385 D32 -0.69050 -0.00002 0.00000 0.01068 0.01064 -0.67986 D33 1.59683 0.00012 0.00000 -0.00786 -0.00745 1.58938 D34 -1.59074 0.00003 0.00000 0.01400 0.01427 -1.57647 D35 1.56118 -0.00017 0.00000 0.01418 0.01432 1.57550 D36 -1.80395 0.00044 0.00000 0.05226 0.05249 -1.75146 D37 3.12049 0.00022 0.00000 -0.00159 -0.00140 3.11909 D38 -0.00350 0.00010 0.00000 -0.00192 -0.00170 -0.00519 D39 1.34868 0.00023 0.00000 0.05245 0.05254 1.40122 D40 -0.01007 0.00001 0.00000 -0.00141 -0.00134 -0.01141 D41 -3.13405 -0.00011 0.00000 -0.00173 -0.00165 -3.13570 D42 -0.46364 0.00026 0.00000 0.00744 0.00800 -0.45564 D43 -2.55818 0.00001 0.00000 0.03324 0.03300 -2.52518 D44 0.56694 0.00006 0.00000 0.03452 0.03418 0.60112 D45 -1.74952 0.00038 0.00000 0.05312 0.05380 -1.69573 D46 2.43912 0.00013 0.00000 0.07891 0.07880 2.51791 D47 -0.71894 0.00017 0.00000 0.08019 0.07997 -0.63897 D48 1.40871 0.00027 0.00000 0.05284 0.05354 1.46225 D49 -0.68583 0.00002 0.00000 0.07863 0.07854 -0.60729 D50 2.43929 0.00006 0.00000 0.07991 0.07972 2.51901 D51 0.19460 -0.00001 0.00000 0.00419 0.00375 0.19835 D52 1.00142 -0.00001 0.00000 0.04103 0.04059 1.04201 D53 -2.11790 -0.00006 0.00000 0.04238 0.04219 -2.07571 D54 -0.82808 0.00003 0.00000 -0.03950 -0.03972 -0.86781 D55 -0.02127 0.00003 0.00000 -0.00266 -0.00288 -0.02414 D56 -3.14059 -0.00002 0.00000 -0.00131 -0.00128 3.14132 D57 2.29608 0.00008 0.00000 -0.03812 -0.03845 2.25764 D58 3.10290 0.00008 0.00000 -0.00128 -0.00160 3.10130 D59 -0.01642 0.00003 0.00000 0.00007 -0.00001 -0.01643 D60 -0.43316 -0.00008 0.00000 0.00564 0.00606 -0.42710 D61 -1.62400 -0.00032 0.00000 -0.03696 -0.03667 -1.66066 D62 1.49672 -0.00027 0.00000 -0.03821 -0.03815 1.45858 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.154232 0.001800 NO RMS Displacement 0.038810 0.001200 NO Predicted change in Energy=-3.106296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218766 -1.030719 1.004459 2 1 0 -0.334498 -1.291372 0.407151 3 1 0 -1.945995 -1.844814 1.123200 4 6 0 -1.397796 0.176044 1.524024 5 1 0 -2.276787 0.441348 2.127488 6 1 0 -0.679184 0.992289 1.373990 7 6 0 -2.971631 -1.440115 -1.679242 8 1 0 -1.984227 -1.404563 -2.158896 9 1 0 -3.350353 -2.447484 -1.464591 10 6 0 -3.670244 -0.342100 -1.387496 11 1 0 -4.670075 -0.416157 -0.923944 12 6 0 -3.222629 1.012837 -1.654792 13 1 0 -4.023713 1.714507 -1.948730 14 6 0 -1.959036 1.427811 -1.549565 15 1 0 -1.142832 0.767385 -1.224152 16 1 0 -1.665988 2.463846 -1.762391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098475 0.000000 3 H 1.098049 1.848227 0.000000 4 C 1.326000 2.128688 2.131911 0.000000 5 H 2.132506 3.119994 2.518840 1.098718 0.000000 6 H 2.126091 2.503736 3.117187 1.097802 1.850306 7 C 3.231469 3.365952 3.011543 3.917887 4.302778 8 H 3.276050 3.052706 3.311711 4.050446 4.676117 9 H 3.556275 3.733014 3.005344 4.430259 4.732962 10 C 3.493621 3.905007 3.396288 3.729536 3.861428 11 H 4.000995 4.618987 3.694925 4.129293 3.971698 12 C 3.906815 4.231110 4.184877 3.759669 3.940413 13 H 4.911753 5.309971 5.140275 4.617610 4.613917 14 C 3.621520 3.723146 4.225389 3.365837 3.820313 15 H 2.864551 2.748279 3.602598 2.822616 3.553259 16 H 4.479671 4.536678 5.193225 4.013290 4.426595 6 7 8 9 10 6 H 0.000000 7 C 4.527043 0.000000 8 H 4.464226 1.098316 0.000000 9 H 5.198531 1.097405 1.853657 0.000000 10 C 4.284021 1.333721 2.136946 2.130943 0.000000 11 H 4.815748 2.122187 3.117023 2.481986 1.104548 12 C 3.955130 2.465881 2.762532 3.467897 1.451778 13 H 4.769480 3.336336 3.732596 4.243816 2.160915 14 C 3.221005 3.044201 2.897285 4.118361 2.467201 15 H 2.648753 2.902527 2.509790 3.907216 2.765040 16 H 3.602242 4.117345 3.901677 5.200667 3.468562 11 12 13 14 15 11 H 0.000000 12 C 2.161310 0.000000 13 H 2.451061 1.104751 0.000000 14 C 3.337866 1.334145 2.122361 0.000000 15 H 3.732605 2.138049 3.117936 1.099202 0.000000 16 H 4.245227 2.130760 2.480947 1.097516 1.855094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106456 -0.560061 0.226647 2 1 0 -2.128708 -0.601742 1.324104 3 1 0 -1.974913 -1.533105 -0.264874 4 6 0 -2.213026 0.577715 -0.445948 5 1 0 -2.197775 0.625589 -1.543517 6 1 0 -2.313711 1.548988 0.055709 7 6 0 0.963003 -1.556021 0.396577 8 1 0 0.845064 -1.279317 1.452903 9 1 0 0.794402 -2.616496 0.170160 10 6 0 1.298852 -0.673776 -0.545581 11 1 0 1.429380 -0.991644 -1.595318 12 6 0 1.540537 0.737000 -0.302764 13 1 0 2.340078 1.181991 -0.921790 14 6 0 0.864587 1.481405 0.574102 15 1 0 0.038831 1.081684 1.179573 16 1 0 1.082375 2.546480 0.724859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0564115 2.1512095 1.6355101 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8028694498 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.002126 0.006908 -0.005102 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777999372538E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569517 -0.000247530 0.000422267 2 1 -0.000179113 -0.000052920 -0.000218766 3 1 0.000261824 -0.000241131 0.000561171 4 6 0.000235470 -0.000264217 0.000811417 5 1 0.000332707 -0.000077791 -0.000472628 6 1 0.000325391 0.000498996 0.000763412 7 6 0.000004158 -0.000697120 -0.000593692 8 1 0.000016047 0.000008970 0.000636073 9 1 -0.000020922 -0.000049471 -0.000046700 10 6 -0.001006694 0.000466474 -0.000910846 11 1 0.000003624 0.000029245 -0.000087882 12 6 -0.000238900 0.000470298 -0.000281478 13 1 0.000118681 -0.000141179 -0.000141348 14 6 -0.000139561 0.000565657 -0.000206588 15 1 -0.000299777 -0.000276907 -0.000319587 16 1 0.000017546 0.000008627 0.000085174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006694 RMS 0.000396268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966961 RMS 0.000205393 Search for a saddle point. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00010 0.00065 0.00207 0.00334 0.01001 Eigenvalues --- 0.01325 0.01445 0.01573 0.01707 0.01815 Eigenvalues --- 0.01900 0.02185 0.02287 0.02421 0.02614 Eigenvalues --- 0.03095 0.03762 0.04140 0.04397 0.04633 Eigenvalues --- 0.06001 0.06360 0.07431 0.08277 0.08756 Eigenvalues --- 0.09575 0.10792 0.11181 0.26266 0.27716 Eigenvalues --- 0.28940 0.30838 0.31975 0.33666 0.35249 Eigenvalues --- 0.35470 0.36516 0.37093 0.41181 0.59342 Eigenvalues --- 0.70671 0.77518 Eigenvectors required to have negative eigenvalues: R9 R8 R4 R5 A4 1 0.67174 0.28138 -0.27385 0.26192 0.16938 D3 D4 A10 A12 D7 1 0.15664 0.15527 0.14394 -0.14135 -0.13368 RFO step: Lambda0=4.694307051D-04 Lambda=-1.21790339D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.03533992 RMS(Int)= 0.00094073 Iteration 2 RMS(Cart)= 0.00089525 RMS(Int)= 0.00045292 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00045292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07582 -0.00006 0.00000 0.00006 0.00029 2.07611 R2 2.07501 0.00019 0.00000 0.00071 0.00072 2.07573 R3 2.50578 0.00029 0.00000 0.00077 0.00091 2.50668 R4 5.76878 0.00011 0.00000 0.11617 0.11617 5.88495 R5 6.41806 0.00097 0.00000 0.02900 0.02954 6.44760 R6 2.07628 -0.00044 0.00000 0.00128 0.00198 2.07826 R7 2.07454 0.00029 0.00000 0.00015 0.00031 2.07486 R8 6.36051 0.00045 0.00000 -0.02712 -0.02714 6.33337 R9 7.44630 0.00036 0.00000 -0.15555 -0.15643 7.28988 R10 5.00542 0.00048 0.00000 0.12213 0.12261 5.12803 R11 2.07552 -0.00018 0.00000 -0.00051 -0.00068 2.07484 R12 2.07380 0.00004 0.00000 -0.00005 -0.00005 2.07375 R13 2.52037 0.00059 0.00000 0.00011 -0.00017 2.52020 R14 2.08729 -0.00004 0.00000 -0.00005 -0.00005 2.08725 R15 2.74346 0.00046 0.00000 -0.00154 -0.00149 2.74197 R16 2.08768 -0.00014 0.00000 -0.00009 -0.00009 2.08759 R17 2.52117 0.00017 0.00000 0.00053 0.00023 2.52140 R18 2.07719 0.00013 0.00000 -0.00051 -0.00071 2.07648 R19 2.07401 0.00000 0.00000 -0.00007 -0.00007 2.07394 A1 1.99986 -0.00014 0.00000 0.00069 0.00140 2.00126 A2 2.13850 0.00026 0.00000 0.00108 0.00131 2.13981 A3 2.14473 -0.00012 0.00000 -0.00175 -0.00269 2.14204 A4 1.60164 0.00009 0.00000 -0.07640 -0.07567 1.52597 A5 1.49899 0.00019 0.00000 0.05153 0.05131 1.55030 A6 2.14477 -0.00013 0.00000 -0.00060 -0.00108 2.14370 A7 2.13499 0.00026 0.00000 0.00080 -0.00053 2.13446 A8 1.57396 0.00009 0.00000 0.02197 0.02237 1.59633 A9 2.00337 -0.00012 0.00000 -0.00020 0.00161 2.00499 A10 1.85287 -0.00027 0.00000 -0.07598 -0.07598 1.77690 A11 1.27430 0.00015 0.00000 0.05239 0.05241 1.32671 A12 1.26595 0.00030 0.00000 0.07242 0.07287 1.33882 A13 1.52712 -0.00022 0.00000 -0.05307 -0.05276 1.47437 A14 2.01019 0.00000 0.00000 0.00045 0.00041 2.01060 A15 2.14099 -0.00003 0.00000 -0.00080 -0.00071 2.14028 A16 2.13196 0.00004 0.00000 0.00036 0.00031 2.13227 A17 1.69103 0.00041 0.00000 0.05289 0.05212 1.74315 A18 1.08322 -0.00005 0.00000 -0.01780 -0.01787 1.06535 A19 1.69073 0.00019 0.00000 0.04487 0.04484 1.73557 A20 1.97417 -0.00022 0.00000 -0.02912 -0.02890 1.94526 A21 2.10686 -0.00006 0.00000 -0.00138 -0.00127 2.10558 A22 2.17314 0.00021 0.00000 0.00033 -0.00023 2.17291 A23 2.00307 -0.00014 0.00000 0.00105 0.00151 2.00458 A24 1.33041 0.00017 0.00000 0.02997 0.02999 1.36040 A25 2.11948 0.00019 0.00000 -0.02902 -0.02863 2.09085 A26 1.30991 -0.00025 0.00000 -0.00497 -0.00562 1.30428 A27 2.00224 -0.00010 0.00000 0.00052 0.00115 2.00339 A28 2.17461 0.00011 0.00000 0.00044 -0.00029 2.17432 A29 2.10623 0.00000 0.00000 -0.00096 -0.00086 2.10537 A30 1.68532 0.00021 0.00000 0.01162 0.01188 1.69720 A31 0.90510 -0.00013 0.00000 0.01797 0.01795 0.92305 A32 2.07559 -0.00008 0.00000 -0.03079 -0.03122 2.04436 A33 2.14093 0.00002 0.00000 -0.00098 -0.00146 2.13947 A34 2.13083 -0.00001 0.00000 -0.00017 -0.00006 2.13077 A35 2.01120 0.00000 0.00000 0.00116 0.00151 2.01272 A36 1.94911 0.00013 0.00000 -0.02047 -0.02059 1.92852 D1 1.22587 -0.00020 0.00000 -0.00086 -0.00161 1.22426 D2 -1.90140 -0.00004 0.00000 -0.00302 -0.00379 -1.90518 D3 -1.72750 0.00015 0.00000 -0.05941 -0.05950 -1.78700 D4 1.39971 -0.00001 0.00000 -0.05722 -0.05728 1.34243 D5 -3.13477 -0.00025 0.00000 0.00162 0.00189 -3.13287 D6 0.01770 -0.00014 0.00000 0.00112 0.00114 0.01884 D7 1.23758 0.00004 0.00000 0.07885 0.07882 1.31641 D8 0.02234 -0.00008 0.00000 -0.00074 -0.00050 0.02185 D9 -3.10838 0.00003 0.00000 -0.00124 -0.00125 -3.10963 D10 -1.88849 0.00022 0.00000 0.07650 0.07643 -1.81206 D11 -0.26683 -0.00013 0.00000 -0.03508 -0.03562 -0.30244 D12 1.80698 0.00005 0.00000 -0.00199 -0.00135 1.80563 D13 -2.36043 -0.00012 0.00000 -0.02490 -0.02449 -2.38492 D14 -0.25420 -0.00026 0.00000 -0.00966 -0.00939 -0.26358 D15 -1.50992 0.00012 0.00000 0.01973 0.01953 -1.49039 D16 1.62155 0.00002 0.00000 0.02020 0.02022 1.64177 D17 0.25337 -0.00001 0.00000 -0.00713 -0.00629 0.24708 D18 1.05738 0.00015 0.00000 0.06542 0.06478 1.12216 D19 -2.07415 0.00025 0.00000 0.06496 0.06409 -2.01006 D20 -0.32286 0.00004 0.00000 0.00123 0.00085 -0.32201 D21 1.38198 -0.00022 0.00000 0.01647 0.01574 1.39773 D22 -0.83290 -0.00011 0.00000 0.03621 0.03547 -0.79743 D23 -2.59016 -0.00011 0.00000 0.00582 0.00537 -2.58479 D24 -0.79075 -0.00005 0.00000 0.02476 0.02412 -0.76663 D25 -3.00563 0.00005 0.00000 0.04449 0.04385 -2.96179 D26 1.52029 0.00005 0.00000 0.01410 0.01375 1.53404 D27 -2.73823 -0.00001 0.00000 -0.00128 -0.00073 -2.73896 D28 1.33008 0.00010 0.00000 0.01845 0.01899 1.34907 D29 -0.42718 0.00010 0.00000 -0.01193 -0.01111 -0.43829 D30 1.62584 0.00009 0.00000 -0.00708 -0.00738 1.61846 D31 -2.72385 0.00006 0.00000 0.01122 0.01077 -2.71309 D32 -0.67986 -0.00008 0.00000 0.00698 0.00685 -0.67301 D33 1.58938 0.00012 0.00000 -0.00899 -0.00855 1.58083 D34 -1.57647 0.00002 0.00000 0.01104 0.01125 -1.56522 D35 1.57550 -0.00018 0.00000 0.01020 0.01027 1.58576 D36 -1.75146 0.00046 0.00000 0.04733 0.04752 -1.70394 D37 3.11909 0.00020 0.00000 -0.00071 -0.00050 3.11860 D38 -0.00519 0.00007 0.00000 -0.00093 -0.00067 -0.00586 D39 1.40122 0.00026 0.00000 0.04643 0.04647 1.44769 D40 -0.01141 -0.00001 0.00000 -0.00161 -0.00155 -0.01296 D41 -3.13570 -0.00014 0.00000 -0.00182 -0.00172 -3.13742 D42 -0.45564 0.00022 0.00000 0.00439 0.00498 -0.45066 D43 -2.52518 -0.00006 0.00000 0.02465 0.02452 -2.50066 D44 0.60112 -0.00005 0.00000 0.02508 0.02485 0.62597 D45 -1.69573 0.00036 0.00000 0.04316 0.04379 -1.65193 D46 2.51791 0.00008 0.00000 0.06342 0.06334 2.58125 D47 -0.63897 0.00010 0.00000 0.06385 0.06366 -0.57531 D48 1.46225 0.00023 0.00000 0.04298 0.04366 1.50591 D49 -0.60729 -0.00005 0.00000 0.06324 0.06320 -0.54409 D50 2.51901 -0.00003 0.00000 0.06367 0.06353 2.58254 D51 0.19835 -0.00001 0.00000 0.00409 0.00369 0.20204 D52 1.04201 -0.00003 0.00000 0.03590 0.03550 1.07751 D53 -2.07571 -0.00009 0.00000 0.03551 0.03531 -2.04040 D54 -0.86781 0.00006 0.00000 -0.03276 -0.03292 -0.90072 D55 -0.02414 0.00004 0.00000 -0.00096 -0.00111 -0.02525 D56 3.14132 -0.00001 0.00000 -0.00135 -0.00129 3.14002 D57 2.25764 0.00008 0.00000 -0.03230 -0.03256 2.22508 D58 3.10130 0.00006 0.00000 -0.00049 -0.00075 3.10055 D59 -0.01643 0.00000 0.00000 -0.00088 -0.00094 -0.01736 D60 -0.42710 -0.00007 0.00000 0.00543 0.00587 -0.42124 D61 -1.66066 -0.00026 0.00000 -0.03123 -0.03090 -1.69157 D62 1.45858 -0.00021 0.00000 -0.03087 -0.03075 1.42783 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.155665 0.001800 NO RMS Displacement 0.035314 0.001200 NO Predicted change in Energy=-2.260610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186987 -1.033197 1.022463 2 1 0 -0.270350 -1.320835 0.489525 3 1 0 -1.937900 -1.830490 1.106137 4 6 0 -1.376404 0.184736 1.512676 5 1 0 -2.289063 0.474334 2.053669 6 1 0 -0.633112 0.984863 1.399345 7 6 0 -2.981947 -1.435539 -1.680852 8 1 0 -1.974770 -1.392163 -2.115854 9 1 0 -3.365885 -2.445933 -1.491273 10 6 0 -3.696254 -0.342215 -1.410693 11 1 0 -4.715426 -0.424627 -0.992999 12 6 0 -3.241235 1.015474 -1.645235 13 1 0 -4.039532 1.732692 -1.907319 14 6 0 -1.972519 1.416604 -1.546662 15 1 0 -1.159040 0.739437 -1.251501 16 1 0 -1.673331 2.455598 -1.734916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098628 0.000000 3 H 1.098429 1.849508 0.000000 4 C 1.326480 2.130009 2.131124 0.000000 5 H 2.133215 3.121599 2.516614 1.099767 0.000000 6 H 2.126355 2.505117 3.116834 1.097966 1.852284 7 C 3.269812 3.475119 3.002220 3.924497 4.251394 8 H 3.255532 3.114183 3.251878 4.001360 4.579029 9 H 3.614179 3.843403 3.027284 4.461184 4.717427 10 C 3.562882 4.037988 3.411921 3.769014 3.827367 11 H 4.108811 4.770720 3.754660 4.218862 3.997193 12 C 3.941269 4.340703 4.167522 3.760336 3.857636 13 H 4.936677 5.410696 5.118011 4.602694 4.509660 14 C 3.635793 3.812744 4.193109 3.351478 3.735031 15 H 2.883388 2.840012 3.573459 2.827652 3.503053 16 H 4.473407 4.601951 5.148993 3.973895 4.319481 6 7 8 9 10 6 H 0.000000 7 C 4.567601 0.000000 8 H 4.450496 1.097958 0.000000 9 H 5.253007 1.097381 1.853573 0.000000 10 C 4.363517 1.333633 2.136153 2.131025 0.000000 11 H 4.937130 2.121328 3.115786 2.480971 1.104523 12 C 4.009079 2.464946 2.760820 3.467071 1.450989 13 H 4.805931 3.347755 3.751193 4.252976 2.160953 14 C 3.264869 3.028477 2.865861 4.106547 2.466413 15 H 2.713636 2.870166 2.440541 3.882556 2.762746 16 H 3.615067 4.105648 3.878304 5.191253 3.467722 11 12 13 14 15 11 H 0.000000 12 C 2.161605 0.000000 13 H 2.438614 1.104702 0.000000 14 C 3.349658 1.334265 2.121916 0.000000 15 H 3.750966 2.136998 3.116711 1.098829 0.000000 16 H 4.254465 2.130804 2.480165 1.097480 1.855639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137029 -0.579022 0.206322 2 1 0 -2.251805 -0.641176 1.297168 3 1 0 -1.941378 -1.539476 -0.289455 4 6 0 -2.214411 0.567489 -0.456305 5 1 0 -2.108042 0.632899 -1.548960 6 1 0 -2.381109 1.527473 0.049829 7 6 0 0.981096 -1.544563 0.397892 8 1 0 0.796875 -1.259780 1.442149 9 1 0 0.851563 -2.611165 0.174671 10 6 0 1.347087 -0.663437 -0.533905 11 1 0 1.544931 -0.989716 -1.570424 12 6 0 1.537751 0.754839 -0.294095 13 1 0 2.317118 1.229189 -0.916949 14 6 0 0.839070 1.474753 0.585582 15 1 0 0.031615 1.044358 1.194023 16 1 0 1.018848 2.547046 0.735010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0751315 2.1216597 1.6197837 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6429815997 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.002276 0.005944 -0.005086 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775770479905E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265539 0.000168252 0.000723525 2 1 -0.000369567 0.000044722 -0.000127374 3 1 0.000434024 -0.000175996 0.000400532 4 6 0.000062225 -0.000669629 0.000679213 5 1 0.001001556 -0.000186286 -0.000828246 6 1 0.000072985 0.000441352 0.000853093 7 6 0.000039457 -0.001208833 -0.000545801 8 1 0.000249330 -0.000126918 0.000477746 9 1 -0.000026962 -0.000063549 -0.000068843 10 6 -0.001379550 0.000458934 -0.000707901 11 1 0.000017978 0.000078262 -0.000014056 12 6 -0.000449598 0.000820620 -0.000288138 13 1 0.000114699 -0.000145022 -0.000228614 14 6 -0.000153298 0.000774504 -0.000198862 15 1 0.000042627 -0.000191088 -0.000220171 16 1 0.000078555 -0.000019324 0.000093897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379550 RMS 0.000483705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204571 RMS 0.000268361 Search for a saddle point. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00006 0.00050 0.00206 0.00334 0.01003 Eigenvalues --- 0.01326 0.01445 0.01581 0.01709 0.01819 Eigenvalues --- 0.01904 0.02185 0.02299 0.02421 0.02616 Eigenvalues --- 0.03095 0.03778 0.04161 0.04432 0.04714 Eigenvalues --- 0.06037 0.06384 0.07523 0.08333 0.08762 Eigenvalues --- 0.09508 0.10830 0.11170 0.26549 0.27656 Eigenvalues --- 0.28853 0.30904 0.32259 0.33742 0.35265 Eigenvalues --- 0.35481 0.36526 0.37109 0.41219 0.59417 Eigenvalues --- 0.70730 0.77584 Eigenvectors required to have negative eigenvalues: R9 R4 R8 R5 A4 1 0.66410 -0.32936 0.26412 0.25391 0.16895 D3 D4 A10 A12 D7 1 0.16126 0.15896 0.15485 -0.15179 -0.14535 RFO step: Lambda0=5.044804819D-04 Lambda=-1.20750870D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03299209 RMS(Int)= 0.00088287 Iteration 2 RMS(Cart)= 0.00083472 RMS(Int)= 0.00043389 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00043389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07611 -0.00025 0.00000 -0.00054 -0.00025 2.07585 R2 2.07573 0.00007 0.00000 0.00090 0.00093 2.07666 R3 2.50668 -0.00020 0.00000 -0.00037 -0.00023 2.50645 R4 5.88495 0.00014 0.00000 0.13888 0.13877 6.02372 R5 6.44760 0.00087 0.00000 0.01954 0.02001 6.46761 R6 2.07826 -0.00104 0.00000 -0.00050 0.00015 2.07841 R7 2.07486 0.00015 0.00000 -0.00040 -0.00021 2.07464 R8 6.33337 0.00049 0.00000 -0.02464 -0.02460 6.30877 R9 7.28988 0.00028 0.00000 -0.15579 -0.15641 7.13346 R10 5.12803 0.00042 0.00000 0.11376 0.11406 5.24209 R11 2.07484 0.00009 0.00000 -0.00028 -0.00050 2.07434 R12 2.07375 0.00006 0.00000 0.00002 0.00002 2.07377 R13 2.52020 0.00120 0.00000 0.00052 0.00018 2.52038 R14 2.08725 -0.00003 0.00000 0.00012 0.00012 2.08737 R15 2.74197 0.00094 0.00000 0.00004 0.00005 2.74203 R16 2.08759 -0.00012 0.00000 -0.00013 -0.00013 2.08745 R17 2.52140 0.00051 0.00000 0.00092 0.00063 2.52202 R18 2.07648 0.00032 0.00000 0.00004 -0.00020 2.07629 R19 2.07394 -0.00001 0.00000 -0.00004 -0.00004 2.07389 A1 2.00126 -0.00021 0.00000 0.00118 0.00198 2.00324 A2 2.13981 0.00025 0.00000 0.00010 0.00025 2.14006 A3 2.14204 -0.00004 0.00000 -0.00125 -0.00220 2.13984 A4 1.52597 0.00023 0.00000 -0.07349 -0.07268 1.45329 A5 1.55030 0.00023 0.00000 0.05094 0.05072 1.60102 A6 2.14370 -0.00018 0.00000 -0.00170 -0.00204 2.14166 A7 2.13446 0.00039 0.00000 0.00178 0.00039 2.13485 A8 1.59633 0.00020 0.00000 0.02435 0.02466 1.62099 A9 2.00499 -0.00021 0.00000 -0.00006 0.00166 2.00664 A10 1.77690 -0.00027 0.00000 -0.07769 -0.07769 1.69920 A11 1.32671 0.00012 0.00000 0.05320 0.05319 1.37990 A12 1.33882 0.00041 0.00000 0.07405 0.07461 1.41343 A13 1.47437 -0.00016 0.00000 -0.05155 -0.05124 1.42312 A14 2.01060 -0.00001 0.00000 -0.00020 -0.00020 2.01039 A15 2.14028 -0.00003 0.00000 0.00064 0.00065 2.14093 A16 2.13227 0.00004 0.00000 -0.00043 -0.00044 2.13183 A17 1.74315 0.00027 0.00000 0.04129 0.04037 1.78352 A18 1.06535 -0.00002 0.00000 -0.01372 -0.01361 1.05174 A19 1.73557 0.00018 0.00000 0.03692 0.03682 1.77239 A20 1.94526 -0.00026 0.00000 -0.02425 -0.02412 1.92114 A21 2.10558 -0.00008 0.00000 -0.00218 -0.00211 2.10348 A22 2.17291 0.00027 0.00000 0.00306 0.00259 2.17550 A23 2.00458 -0.00018 0.00000 -0.00088 -0.00047 2.00410 A24 1.36040 0.00009 0.00000 0.02680 0.02684 1.38724 A25 2.09085 0.00030 0.00000 -0.02175 -0.02132 2.06952 A26 1.30428 -0.00033 0.00000 -0.00775 -0.00842 1.29586 A27 2.00339 -0.00007 0.00000 0.00068 0.00116 2.00455 A28 2.17432 0.00007 0.00000 -0.00031 -0.00084 2.17349 A29 2.10537 0.00000 0.00000 -0.00036 -0.00032 2.10505 A30 1.69720 0.00016 0.00000 0.01207 0.01225 1.70945 A31 0.92305 -0.00012 0.00000 0.01329 0.01329 0.93634 A32 2.04436 -0.00007 0.00000 -0.02749 -0.02783 2.01653 A33 2.13947 0.00004 0.00000 -0.00035 -0.00066 2.13881 A34 2.13077 0.00003 0.00000 0.00061 0.00073 2.13150 A35 2.01272 -0.00007 0.00000 -0.00026 -0.00009 2.01263 A36 1.92852 0.00008 0.00000 -0.01321 -0.01343 1.91509 D1 1.22426 -0.00032 0.00000 -0.00541 -0.00598 1.21827 D2 -1.90518 -0.00021 0.00000 -0.00774 -0.00836 -1.91355 D3 -1.78700 0.00013 0.00000 -0.05964 -0.05993 -1.84693 D4 1.34243 0.00003 0.00000 -0.05730 -0.05753 1.28489 D5 -3.13287 -0.00019 0.00000 0.00209 0.00235 -3.13052 D6 0.01884 -0.00018 0.00000 0.00076 0.00076 0.01960 D7 1.31641 0.00004 0.00000 0.07975 0.07975 1.39616 D8 0.02185 -0.00008 0.00000 -0.00044 -0.00024 0.02160 D9 -3.10963 -0.00006 0.00000 -0.00177 -0.00183 -3.11146 D10 -1.81206 0.00015 0.00000 0.07722 0.07716 -1.73490 D11 -0.30244 -0.00011 0.00000 -0.03153 -0.03208 -0.33452 D12 1.80563 0.00017 0.00000 0.00405 0.00461 1.81024 D13 -2.38492 -0.00002 0.00000 -0.01676 -0.01633 -2.40125 D14 -0.26358 -0.00024 0.00000 -0.00756 -0.00715 -0.27074 D15 -1.49039 0.00003 0.00000 0.02022 0.02007 -1.47032 D16 1.64177 0.00002 0.00000 0.02148 0.02155 1.66332 D17 0.24708 0.00004 0.00000 -0.00386 -0.00307 0.24401 D18 1.12216 0.00019 0.00000 0.06634 0.06580 1.18797 D19 -2.01006 0.00020 0.00000 0.06511 0.06434 -1.94571 D20 -0.32201 -0.00001 0.00000 0.00143 0.00100 -0.32101 D21 1.39773 -0.00028 0.00000 0.00879 0.00810 1.40583 D22 -0.79743 -0.00023 0.00000 0.02457 0.02386 -0.77357 D23 -2.58479 -0.00015 0.00000 0.00195 0.00139 -2.58340 D24 -0.76663 -0.00009 0.00000 0.01735 0.01688 -0.74975 D25 -2.96179 -0.00005 0.00000 0.03313 0.03264 -2.92915 D26 1.53404 0.00003 0.00000 0.01051 0.01017 1.54421 D27 -2.73896 0.00006 0.00000 -0.00317 -0.00252 -2.74147 D28 1.34907 0.00010 0.00000 0.01261 0.01324 1.36231 D29 -0.43829 0.00019 0.00000 -0.01001 -0.00923 -0.44752 D30 1.61846 0.00007 0.00000 -0.01011 -0.01050 1.60796 D31 -2.71309 0.00004 0.00000 0.00493 0.00456 -2.70852 D32 -0.67301 -0.00013 0.00000 0.00096 0.00073 -0.67228 D33 1.58083 0.00011 0.00000 -0.01221 -0.01169 1.56914 D34 -1.56522 -0.00010 0.00000 0.00776 0.00777 -1.55744 D35 1.58576 -0.00033 0.00000 0.00682 0.00666 1.59242 D36 -1.70394 0.00051 0.00000 0.04116 0.04133 -1.66260 D37 3.11860 0.00024 0.00000 0.00015 0.00035 3.11895 D38 -0.00586 0.00003 0.00000 -0.00036 -0.00016 -0.00602 D39 1.44769 0.00026 0.00000 0.04015 0.04014 1.48783 D40 -0.01296 -0.00001 0.00000 -0.00086 -0.00084 -0.01381 D41 -3.13742 -0.00022 0.00000 -0.00137 -0.00136 -3.13878 D42 -0.45066 0.00035 0.00000 0.00570 0.00633 -0.44433 D43 -2.50066 -0.00002 0.00000 0.01868 0.01861 -2.48205 D44 0.62597 -0.00006 0.00000 0.01941 0.01922 0.64519 D45 -1.65193 0.00049 0.00000 0.03618 0.03686 -1.61508 D46 2.58125 0.00012 0.00000 0.04917 0.04914 2.63039 D47 -0.57531 0.00008 0.00000 0.04989 0.04975 -0.52556 D48 1.50591 0.00029 0.00000 0.03571 0.03638 1.54229 D49 -0.54409 -0.00008 0.00000 0.04869 0.04866 -0.49543 D50 2.58254 -0.00011 0.00000 0.04942 0.04927 2.63181 D51 0.20204 -0.00006 0.00000 0.00440 0.00401 0.20605 D52 1.07751 -0.00011 0.00000 0.02981 0.02943 1.10694 D53 -2.04040 -0.00013 0.00000 0.03030 0.03012 -2.01028 D54 -0.90072 0.00016 0.00000 -0.02572 -0.02583 -0.92655 D55 -0.02525 0.00011 0.00000 -0.00031 -0.00041 -0.02566 D56 3.14002 0.00009 0.00000 0.00018 0.00027 3.14030 D57 2.22508 0.00012 0.00000 -0.02495 -0.02517 2.19990 D58 3.10055 0.00007 0.00000 0.00047 0.00024 3.10079 D59 -0.01736 0.00005 0.00000 0.00096 0.00093 -0.01643 D60 -0.42124 -0.00003 0.00000 0.00503 0.00550 -0.41574 D61 -1.69157 -0.00014 0.00000 -0.02599 -0.02562 -1.71718 D62 1.42783 -0.00011 0.00000 -0.02644 -0.02625 1.40158 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.163362 0.001800 NO RMS Displacement 0.032953 0.001200 NO Predicted change in Energy=-1.798275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157909 -1.036224 1.041287 2 1 0 -0.213721 -1.350360 0.575973 3 1 0 -1.930401 -1.816434 1.087753 4 6 0 -1.354469 0.192379 1.500771 5 1 0 -2.295542 0.505666 1.976058 6 1 0 -0.589164 0.976054 1.426968 7 6 0 -2.993024 -1.433641 -1.684964 8 1 0 -1.971164 -1.387009 -2.083154 9 1 0 -3.382731 -2.445516 -1.516116 10 6 0 -3.717466 -0.342793 -1.431842 11 1 0 -4.750639 -0.431376 -1.051289 12 6 0 -3.258633 1.018289 -1.637705 13 1 0 -4.055325 1.746048 -1.874052 14 6 0 -1.986459 1.410324 -1.542665 15 1 0 -1.174259 0.721405 -1.272634 16 1 0 -1.682849 2.451927 -1.707879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098495 0.000000 3 H 1.098922 1.850982 0.000000 4 C 1.326358 2.129930 2.130167 0.000000 5 H 2.132001 3.120745 2.512879 1.099847 0.000000 6 H 2.126378 2.505464 3.116404 1.097855 1.853237 7 C 3.310292 3.583755 2.993937 3.934172 4.201247 8 H 3.247547 3.187618 3.200112 3.964756 4.490505 9 H 3.671001 3.952066 3.047153 4.491541 4.699653 10 C 3.626092 4.162060 3.422510 3.803995 3.788870 11 H 4.201479 4.906745 3.801004 4.293722 4.008788 12 C 3.976313 4.447736 4.150659 3.762711 3.774865 13 H 4.963391 5.508928 5.096946 4.593249 4.411205 14 C 3.653614 3.905458 4.163436 3.338457 3.646278 15 H 2.905814 2.938059 3.547365 2.829155 3.443518 16 H 4.472211 4.672441 5.108399 3.938124 4.211261 6 7 8 9 10 6 H 0.000000 7 C 4.611865 0.000000 8 H 4.451398 1.097692 0.000000 9 H 5.307815 1.097394 1.853238 0.000000 10 C 4.438291 1.333730 2.136390 2.130867 0.000000 11 H 5.043857 2.120210 3.115038 2.478709 1.104588 12 C 4.064489 2.466727 2.764319 3.468160 1.451018 13 H 4.848082 3.357776 3.768752 4.260248 2.161702 14 C 3.310550 3.020192 2.849111 4.100949 2.466188 15 H 2.773992 2.849938 2.395289 3.868595 2.761479 16 H 3.633403 4.100576 3.867995 5.187613 3.467899 11 12 13 14 15 11 H 0.000000 12 C 2.161364 0.000000 13 H 2.429316 1.104632 0.000000 14 C 3.357678 1.334597 2.121965 0.000000 15 H 3.764093 2.136828 3.116430 1.098724 0.000000 16 H 4.260973 2.131511 2.480831 1.097458 1.855481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167322 -0.596177 0.185714 2 1 0 -2.371948 -0.681773 1.261582 3 1 0 -1.909797 -1.542110 -0.310795 4 6 0 -2.215871 0.560562 -0.461451 5 1 0 -2.021222 0.646478 -1.540522 6 1 0 -2.446608 1.507058 0.044703 7 6 0 0.999106 -1.537900 0.397671 8 1 0 0.759614 -1.252552 1.430215 9 1 0 0.903219 -2.608117 0.174702 10 6 0 1.388643 -0.653621 -0.521647 11 1 0 1.641436 -0.983031 -1.545220 12 6 0 1.536878 0.770417 -0.285861 13 1 0 2.300386 1.267428 -0.910558 14 6 0 0.817853 1.470450 0.593973 15 1 0 0.025143 1.016123 1.204213 16 1 0 0.964053 2.548103 0.741291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0898734 2.0935778 1.6021834 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4732005424 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.002506 0.005151 -0.004275 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773958621400E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054278 -0.000154966 0.000720353 2 1 -0.000396754 -0.000043146 -0.000202614 3 1 0.000680328 -0.000077411 0.000248935 4 6 -0.000035111 -0.000597679 0.000720889 5 1 0.001110813 -0.000026786 -0.000779797 6 1 -0.000017456 0.000520944 0.000862406 7 6 0.000011836 -0.001152450 -0.000461875 8 1 0.000378992 -0.000148000 0.000363603 9 1 -0.000037233 -0.000070976 -0.000086755 10 6 -0.001561802 0.000734801 -0.000627703 11 1 0.000009797 0.000098405 0.000036027 12 6 -0.000117459 0.000449677 -0.000269108 13 1 0.000123698 -0.000189974 -0.000262571 14 6 -0.000389815 0.000793579 -0.000109241 15 1 0.000157890 -0.000101121 -0.000195746 16 1 0.000027996 -0.000034897 0.000043199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561802 RMS 0.000490123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234616 RMS 0.000259285 Search for a saddle point. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00010 0.00063 0.00206 0.00334 0.01005 Eigenvalues --- 0.01327 0.01444 0.01587 0.01709 0.01822 Eigenvalues --- 0.01906 0.02183 0.02309 0.02419 0.02616 Eigenvalues --- 0.03089 0.03785 0.04173 0.04446 0.04784 Eigenvalues --- 0.06060 0.06400 0.07591 0.08378 0.08754 Eigenvalues --- 0.09438 0.10809 0.11172 0.26759 0.27555 Eigenvalues --- 0.28726 0.30927 0.32474 0.33817 0.35272 Eigenvalues --- 0.35492 0.36535 0.37123 0.41246 0.59498 Eigenvalues --- 0.70779 0.77649 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R8 D3 1 0.65849 -0.37412 0.26343 0.25669 0.16315 A4 D4 A10 A12 D7 1 0.16260 0.16080 0.15381 -0.15198 -0.14360 RFO step: Lambda0=4.164276537D-04 Lambda=-1.03023969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03132193 RMS(Int)= 0.00082490 Iteration 2 RMS(Cart)= 0.00076228 RMS(Int)= 0.00041866 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00041866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07585 -0.00022 0.00000 0.00009 0.00041 2.07626 R2 2.07666 -0.00014 0.00000 -0.00006 -0.00002 2.07664 R3 2.50645 0.00013 0.00000 0.00042 0.00054 2.50699 R4 6.02372 0.00010 0.00000 0.16041 0.16018 6.18390 R5 6.46761 0.00086 0.00000 0.02264 0.02318 6.49079 R6 2.07841 -0.00105 0.00000 0.00070 0.00127 2.07968 R7 2.07464 0.00017 0.00000 0.00020 0.00041 2.07506 R8 6.30877 0.00047 0.00000 -0.01398 -0.01393 6.29484 R9 7.13346 0.00024 0.00000 -0.14121 -0.14164 6.99182 R10 5.24209 0.00042 0.00000 0.11628 0.11640 5.35849 R11 2.07434 0.00025 0.00000 -0.00021 -0.00046 2.07387 R12 2.07377 0.00007 0.00000 0.00004 0.00004 2.07381 R13 2.52038 0.00123 0.00000 -0.00004 -0.00040 2.51998 R14 2.08737 0.00000 0.00000 0.00009 0.00009 2.08746 R15 2.74203 0.00069 0.00000 -0.00087 -0.00084 2.74119 R16 2.08745 -0.00016 0.00000 0.00008 0.00008 2.08753 R17 2.52202 0.00033 0.00000 -0.00003 -0.00033 2.52169 R18 2.07629 0.00034 0.00000 -0.00045 -0.00074 2.07555 R19 2.07389 -0.00003 0.00000 0.00001 0.00001 2.07391 A1 2.00324 -0.00026 0.00000 0.00025 0.00115 2.00438 A2 2.14006 0.00031 0.00000 0.00106 0.00114 2.14120 A3 2.13984 -0.00005 0.00000 -0.00129 -0.00226 2.13758 A4 1.45329 0.00027 0.00000 -0.07010 -0.06928 1.38401 A5 1.60102 0.00024 0.00000 0.05093 0.05074 1.65177 A6 2.14166 -0.00014 0.00000 -0.00104 -0.00139 2.14027 A7 2.13485 0.00044 0.00000 0.00182 0.00053 2.13538 A8 1.62099 0.00015 0.00000 0.02235 0.02259 1.64358 A9 2.00664 -0.00029 0.00000 -0.00077 0.00087 2.00751 A10 1.69920 -0.00027 0.00000 -0.07691 -0.07689 1.62231 A11 1.37990 0.00012 0.00000 0.05451 0.05445 1.43435 A12 1.41343 0.00039 0.00000 0.07357 0.07415 1.48758 A13 1.42312 -0.00016 0.00000 -0.05151 -0.05119 1.37194 A14 2.01039 -0.00003 0.00000 -0.00014 -0.00014 2.01025 A15 2.14093 0.00002 0.00000 0.00033 0.00032 2.14125 A16 2.13183 0.00002 0.00000 -0.00018 -0.00018 2.13166 A17 1.78352 0.00019 0.00000 0.03352 0.03256 1.81608 A18 1.05174 -0.00001 0.00000 -0.01109 -0.01091 1.04083 A19 1.77239 0.00020 0.00000 0.03410 0.03395 1.80634 A20 1.92114 -0.00029 0.00000 -0.02314 -0.02307 1.89807 A21 2.10348 -0.00004 0.00000 -0.00130 -0.00126 2.10222 A22 2.17550 0.00017 0.00000 0.00134 0.00091 2.17641 A23 2.00410 -0.00012 0.00000 -0.00004 0.00035 2.00445 A24 1.38724 0.00013 0.00000 0.02447 0.02453 1.41177 A25 2.06952 0.00027 0.00000 -0.01480 -0.01440 2.05512 A26 1.29586 -0.00030 0.00000 -0.01036 -0.01101 1.28486 A27 2.00455 -0.00016 0.00000 -0.00115 -0.00081 2.00374 A28 2.17349 0.00021 0.00000 0.00245 0.00212 2.17561 A29 2.10505 -0.00006 0.00000 -0.00129 -0.00131 2.10375 A30 1.70945 0.00013 0.00000 0.01331 0.01342 1.72287 A31 0.93634 -0.00011 0.00000 0.00857 0.00860 0.94495 A32 2.01653 -0.00003 0.00000 -0.02255 -0.02283 1.99370 A33 2.13881 0.00005 0.00000 0.00071 0.00052 2.13934 A34 2.13150 0.00003 0.00000 -0.00039 -0.00026 2.13125 A35 2.01263 -0.00007 0.00000 -0.00030 -0.00025 2.01238 A36 1.91509 0.00006 0.00000 -0.00696 -0.00725 1.90784 D1 1.21827 -0.00030 0.00000 -0.01007 -0.01066 1.20761 D2 -1.91355 -0.00018 0.00000 -0.01234 -0.01300 -1.92655 D3 -1.84693 0.00010 0.00000 -0.05892 -0.05935 -1.90627 D4 1.28489 -0.00001 0.00000 -0.05663 -0.05699 1.22790 D5 -3.13052 -0.00021 0.00000 0.00087 0.00110 -3.12942 D6 0.01960 -0.00016 0.00000 -0.00011 -0.00011 0.01950 D7 1.39616 0.00004 0.00000 0.07858 0.07861 1.47477 D8 0.02160 -0.00008 0.00000 -0.00159 -0.00143 0.02017 D9 -3.11146 -0.00004 0.00000 -0.00256 -0.00264 -3.11410 D10 -1.73490 0.00016 0.00000 0.07612 0.07608 -1.65882 D11 -0.33452 -0.00012 0.00000 -0.02892 -0.02949 -0.36401 D12 1.81024 0.00019 0.00000 0.01205 0.01257 1.82281 D13 -2.40125 0.00003 0.00000 -0.00696 -0.00651 -2.40776 D14 -0.27074 -0.00014 0.00000 0.00118 0.00162 -0.26912 D15 -1.47032 0.00008 0.00000 0.02274 0.02272 -1.44760 D16 1.66332 0.00004 0.00000 0.02366 0.02385 1.68717 D17 0.24401 0.00005 0.00000 -0.00180 -0.00106 0.24296 D18 1.18797 0.00014 0.00000 0.06375 0.06329 1.25125 D19 -1.94571 0.00018 0.00000 0.06285 0.06217 -1.88354 D20 -0.32101 -0.00002 0.00000 0.00202 0.00154 -0.31947 D21 1.40583 -0.00031 0.00000 0.00449 0.00390 1.40973 D22 -0.77357 -0.00030 0.00000 0.01716 0.01655 -0.75702 D23 -2.58340 -0.00020 0.00000 0.00041 -0.00016 -2.58356 D24 -0.74975 -0.00015 0.00000 0.01256 0.01218 -0.73757 D25 -2.92915 -0.00015 0.00000 0.02522 0.02483 -2.90432 D26 1.54421 -0.00004 0.00000 0.00847 0.00811 1.55232 D27 -2.74147 0.00010 0.00000 -0.00149 -0.00080 -2.74227 D28 1.36231 0.00011 0.00000 0.01118 0.01185 1.37416 D29 -0.44752 0.00021 0.00000 -0.00557 -0.00487 -0.45238 D30 1.60796 0.00012 0.00000 -0.00786 -0.00830 1.59966 D31 -2.70852 0.00002 0.00000 0.00298 0.00268 -2.70584 D32 -0.67228 -0.00019 0.00000 -0.00272 -0.00302 -0.67530 D33 1.56914 0.00011 0.00000 -0.01173 -0.01116 1.55798 D34 -1.55744 -0.00011 0.00000 0.00454 0.00450 -1.55294 D35 1.59242 -0.00031 0.00000 0.00399 0.00381 1.59623 D36 -1.66260 0.00049 0.00000 0.03857 0.03866 -1.62395 D37 3.11895 0.00020 0.00000 0.00000 0.00014 3.11909 D38 -0.00602 0.00001 0.00000 0.00020 0.00039 -0.00564 D39 1.48783 0.00027 0.00000 0.03799 0.03792 1.52574 D40 -0.01381 -0.00001 0.00000 -0.00059 -0.00060 -0.01440 D41 -3.13878 -0.00020 0.00000 -0.00039 -0.00035 -3.13913 D42 -0.44433 0.00026 0.00000 0.00365 0.00429 -0.44004 D43 -2.48205 -0.00010 0.00000 0.00959 0.00963 -2.47242 D44 0.64519 -0.00015 0.00000 0.00974 0.00969 0.65488 D45 -1.61508 0.00043 0.00000 0.03083 0.03137 -1.58371 D46 2.63039 0.00007 0.00000 0.03677 0.03671 2.66710 D47 -0.52556 0.00002 0.00000 0.03692 0.03677 -0.48879 D48 1.54229 0.00024 0.00000 0.03103 0.03162 1.57391 D49 -0.49543 -0.00011 0.00000 0.03697 0.03696 -0.45847 D50 2.63181 -0.00016 0.00000 0.03713 0.03702 2.66882 D51 0.20605 -0.00005 0.00000 0.00408 0.00370 0.20975 D52 1.10694 -0.00012 0.00000 0.02376 0.02341 1.13036 D53 -2.01028 -0.00014 0.00000 0.02284 0.02266 -1.98762 D54 -0.92655 0.00016 0.00000 -0.01864 -0.01875 -0.94530 D55 -0.02566 0.00010 0.00000 0.00104 0.00097 -0.02470 D56 3.14030 0.00008 0.00000 0.00012 0.00021 3.14051 D57 2.19990 0.00011 0.00000 -0.01848 -0.01868 2.18122 D58 3.10079 0.00005 0.00000 0.00120 0.00103 3.10182 D59 -0.01643 0.00002 0.00000 0.00029 0.00028 -0.01615 D60 -0.41574 -0.00003 0.00000 0.00516 0.00566 -0.41008 D61 -1.71718 -0.00009 0.00000 -0.02173 -0.02135 -1.73853 D62 1.40158 -0.00006 0.00000 -0.02088 -0.02064 1.38094 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.166352 0.001800 NO RMS Displacement 0.031273 0.001200 NO Predicted change in Energy=-1.732115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127846 -1.039029 1.061686 2 1 0 -0.161115 -1.377325 0.664003 3 1 0 -1.917381 -1.803358 1.068121 4 6 0 -1.331274 0.198848 1.493259 5 1 0 -2.296734 0.533690 1.901799 6 1 0 -0.548141 0.967950 1.462481 7 6 0 -3.007596 -1.432596 -1.692166 8 1 0 -1.974703 -1.384280 -2.059842 9 1 0 -3.402833 -2.445290 -1.541973 10 6 0 -3.738145 -0.343180 -1.451880 11 1 0 -4.781970 -0.435052 -1.102296 12 6 0 -3.273872 1.019024 -1.633593 13 1 0 -4.068890 1.754489 -1.851182 14 6 0 -2.000199 1.405576 -1.538654 15 1 0 -1.188186 0.709826 -1.287845 16 1 0 -1.694868 2.449446 -1.685405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098711 0.000000 3 H 1.098911 1.851834 0.000000 4 C 1.326642 2.131023 2.129106 0.000000 5 H 2.132026 3.121696 2.510124 1.100517 0.000000 6 H 2.127125 2.507523 3.116165 1.098072 1.854497 7 C 3.357388 3.695543 2.990856 3.952037 4.157907 8 H 3.252737 3.272381 3.156432 3.942692 4.413265 9 H 3.732583 4.063941 3.071032 4.527191 4.685867 10 C 3.689970 4.282704 3.434779 3.841961 3.754162 11 H 4.289549 5.035871 3.845626 4.364177 4.017393 12 C 4.013171 4.550900 4.135839 3.771416 3.699912 13 H 4.993825 5.604027 5.080315 4.593457 4.326171 14 C 3.674080 3.997306 4.135141 3.331088 3.561577 15 H 2.929579 3.036574 3.521135 2.831274 3.381380 16 H 4.476325 4.745133 5.071268 3.911687 4.111009 6 7 8 9 10 6 H 0.000000 7 C 4.665119 0.000000 8 H 4.469320 1.097446 0.000000 9 H 5.369005 1.097415 1.852967 0.000000 10 C 4.515383 1.333516 2.136172 2.130590 0.000000 11 H 5.145075 2.119303 3.114269 2.477174 1.104636 12 C 4.125275 2.466733 2.765031 3.467924 1.450576 13 H 4.898436 3.362907 3.779025 4.263495 2.160799 14 C 3.362558 3.015565 2.838235 4.098361 2.467009 15 H 2.835591 2.839665 2.366404 3.863159 2.763696 16 H 3.663194 4.097994 3.862119 5.186151 3.468181 11 12 13 14 15 11 H 0.000000 12 C 2.161243 0.000000 13 H 2.421447 1.104675 0.000000 14 C 3.364011 1.334421 2.121060 0.000000 15 H 3.776302 2.136640 3.115626 1.098334 0.000000 16 H 4.265038 2.131208 2.479199 1.097465 1.855009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198558 -0.613541 0.168244 2 1 0 -2.486948 -0.722510 1.222816 3 1 0 -1.880723 -1.544255 -0.322019 4 6 0 -2.222883 0.552357 -0.464265 5 1 0 -1.944523 0.658620 -1.523681 6 1 0 -2.516694 1.485407 0.034588 7 6 0 1.022692 -1.532143 0.395794 8 1 0 0.736938 -1.249169 1.416900 9 1 0 0.958475 -2.604846 0.173298 10 6 0 1.428206 -0.642639 -0.511182 11 1 0 1.727476 -0.971063 -1.522516 12 6 0 1.536698 0.784771 -0.276874 13 1 0 2.288083 1.301049 -0.900720 14 6 0 0.798024 1.468132 0.599514 15 1 0 0.016858 0.995505 1.210039 16 1 0 0.915982 2.549644 0.743901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1053144 2.0610232 1.5810952 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2723971675 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002338 0.004309 -0.004430 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772206734855E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038469 0.000222258 0.000851924 2 1 -0.000580968 0.000053516 -0.000147708 3 1 0.000673574 -0.000199222 0.000134209 4 6 -0.000142555 -0.000763072 0.000637055 5 1 0.001580314 -0.000094242 -0.000867640 6 1 -0.000249221 0.000401292 0.000838399 7 6 0.000152240 -0.001582429 -0.000435958 8 1 0.000529010 -0.000187606 0.000271091 9 1 -0.000034061 -0.000086745 -0.000098849 10 6 -0.001727019 0.000855268 -0.000485716 11 1 0.000009976 0.000142267 0.000087802 12 6 -0.000562902 0.000633754 -0.000278147 13 1 0.000104043 -0.000134176 -0.000313019 14 6 -0.000186676 0.000928516 -0.000115180 15 1 0.000360953 -0.000175272 -0.000100908 16 1 0.000034823 -0.000014107 0.000022645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727019 RMS 0.000576488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749551 RMS 0.000313866 Search for a saddle point. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00003 0.00048 0.00206 0.00333 0.01006 Eigenvalues --- 0.01325 0.01442 0.01589 0.01710 0.01823 Eigenvalues --- 0.01907 0.02179 0.02314 0.02415 0.02614 Eigenvalues --- 0.03078 0.03782 0.04173 0.04440 0.04838 Eigenvalues --- 0.06067 0.06408 0.07634 0.08412 0.08730 Eigenvalues --- 0.09367 0.10755 0.11168 0.26880 0.27404 Eigenvalues --- 0.28553 0.30916 0.32628 0.33882 0.35268 Eigenvalues --- 0.35501 0.36544 0.37134 0.41257 0.59558 Eigenvalues --- 0.70809 0.77693 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R8 D3 1 0.63416 -0.42233 0.23683 0.22740 0.16873 A10 D4 A12 A4 D7 1 0.16797 0.16682 -0.16630 0.16241 -0.15785 RFO step: Lambda0=3.544553036D-04 Lambda=-1.05728602D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03090511 RMS(Int)= 0.00081992 Iteration 2 RMS(Cart)= 0.00074935 RMS(Int)= 0.00042663 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00042663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07626 -0.00041 0.00000 -0.00037 -0.00002 2.07625 R2 2.07664 -0.00006 0.00000 0.00066 0.00070 2.07734 R3 2.50699 -0.00018 0.00000 -0.00055 -0.00047 2.50652 R4 6.18390 0.00007 0.00000 0.17405 0.17373 6.35764 R5 6.49079 0.00078 0.00000 0.02420 0.02472 6.51551 R6 2.07968 -0.00140 0.00000 -0.00110 -0.00054 2.07914 R7 2.07506 -0.00001 0.00000 -0.00021 0.00004 2.07509 R8 6.29484 0.00047 0.00000 -0.00554 -0.00552 6.28932 R9 6.99182 0.00027 0.00000 -0.13094 -0.13112 6.86070 R10 5.35849 0.00033 0.00000 0.11356 0.11357 5.47206 R11 2.07387 0.00041 0.00000 -0.00005 -0.00032 2.07356 R12 2.07381 0.00008 0.00000 0.00006 0.00006 2.07387 R13 2.51998 0.00175 0.00000 0.00048 0.00010 2.52008 R14 2.08746 0.00001 0.00000 0.00019 0.00019 2.08765 R15 2.74119 0.00091 0.00000 0.00027 0.00031 2.74150 R16 2.08753 -0.00010 0.00000 0.00004 0.00004 2.08757 R17 2.52169 0.00068 0.00000 0.00057 0.00022 2.52191 R18 2.07555 0.00052 0.00000 0.00007 -0.00025 2.07530 R19 2.07391 -0.00001 0.00000 0.00006 0.00006 2.07397 A1 2.00438 -0.00027 0.00000 0.00077 0.00176 2.00614 A2 2.14120 0.00022 0.00000 -0.00052 -0.00045 2.14075 A3 2.13758 0.00006 0.00000 -0.00024 -0.00129 2.13628 A4 1.38401 0.00035 0.00000 -0.06648 -0.06572 1.31829 A5 1.65177 0.00024 0.00000 0.05065 0.05040 1.70216 A6 2.14027 -0.00012 0.00000 -0.00074 -0.00107 2.13920 A7 2.13538 0.00045 0.00000 0.00095 -0.00038 2.13500 A8 1.64358 0.00019 0.00000 0.02346 0.02364 1.66722 A9 2.00751 -0.00033 0.00000 -0.00020 0.00146 2.00897 A10 1.62231 -0.00028 0.00000 -0.07875 -0.07872 1.54360 A11 1.43435 0.00009 0.00000 0.05534 0.05524 1.48958 A12 1.48758 0.00050 0.00000 0.07572 0.07635 1.56393 A13 1.37194 -0.00010 0.00000 -0.05050 -0.05020 1.32174 A14 2.01025 -0.00002 0.00000 -0.00043 -0.00041 2.00985 A15 2.14125 -0.00002 0.00000 0.00107 0.00103 2.14228 A16 2.13166 0.00005 0.00000 -0.00064 -0.00062 2.13104 A17 1.81608 0.00005 0.00000 0.02618 0.02522 1.84130 A18 1.04083 0.00000 0.00000 -0.00888 -0.00857 1.03226 A19 1.80634 0.00016 0.00000 0.02951 0.02932 1.83566 A20 1.89807 -0.00025 0.00000 -0.01997 -0.01998 1.87809 A21 2.10222 -0.00003 0.00000 -0.00183 -0.00181 2.10041 A22 2.17641 0.00017 0.00000 0.00331 0.00293 2.17934 A23 2.00445 -0.00014 0.00000 -0.00148 -0.00112 2.00333 A24 1.41177 0.00009 0.00000 0.02324 0.02329 1.43507 A25 2.05512 0.00034 0.00000 -0.00860 -0.00820 2.04692 A26 1.28486 -0.00036 0.00000 -0.01452 -0.01514 1.26971 A27 2.00374 -0.00007 0.00000 -0.00021 0.00006 2.00380 A28 2.17561 0.00011 0.00000 0.00110 0.00090 2.17651 A29 2.10375 -0.00004 0.00000 -0.00088 -0.00095 2.10280 A30 1.72287 0.00009 0.00000 0.01514 0.01516 1.73803 A31 0.94495 -0.00010 0.00000 0.00373 0.00382 0.94876 A32 1.99370 -0.00002 0.00000 -0.02073 -0.02096 1.97274 A33 2.13934 0.00005 0.00000 0.00122 0.00111 2.14045 A34 2.13125 0.00003 0.00000 -0.00006 0.00008 2.13133 A35 2.01238 -0.00007 0.00000 -0.00116 -0.00119 2.01119 A36 1.90784 0.00000 0.00000 -0.00039 -0.00080 1.90704 D1 1.20761 -0.00036 0.00000 -0.01331 -0.01378 1.19384 D2 -1.92655 -0.00027 0.00000 -0.01497 -0.01549 -1.94203 D3 -1.90627 0.00005 0.00000 -0.05880 -0.05938 -1.96565 D4 1.22790 -0.00003 0.00000 -0.05715 -0.05767 1.17024 D5 -3.12942 -0.00019 0.00000 0.00062 0.00079 -3.12863 D6 0.01950 -0.00019 0.00000 -0.00066 -0.00065 0.01885 D7 1.47477 0.00004 0.00000 0.07961 0.07962 1.55440 D8 0.02017 -0.00009 0.00000 -0.00117 -0.00106 0.01911 D9 -3.11410 -0.00009 0.00000 -0.00244 -0.00250 -3.11660 D10 -1.65882 0.00014 0.00000 0.07783 0.07778 -1.58105 D11 -0.36401 -0.00014 0.00000 -0.02758 -0.02817 -0.39219 D12 1.82281 0.00024 0.00000 0.01589 0.01638 1.83918 D13 -2.40776 0.00012 0.00000 -0.00172 -0.00124 -2.40901 D14 -0.26912 -0.00008 0.00000 0.00294 0.00341 -0.26571 D15 -1.44760 0.00006 0.00000 0.02423 0.02435 -1.42325 D16 1.68717 0.00006 0.00000 0.02542 0.02569 1.71286 D17 0.24296 0.00009 0.00000 0.00089 0.00165 0.24461 D18 1.25125 0.00016 0.00000 0.06510 0.06465 1.31590 D19 -1.88354 0.00016 0.00000 0.06392 0.06332 -1.82022 D20 -0.31947 -0.00005 0.00000 0.00222 0.00172 -0.31775 D21 1.40973 -0.00029 0.00000 -0.00156 -0.00214 1.40760 D22 -0.75702 -0.00030 0.00000 0.00968 0.00907 -0.74795 D23 -2.58356 -0.00020 0.00000 -0.00293 -0.00359 -2.58715 D24 -0.73757 -0.00016 0.00000 0.00612 0.00587 -0.73170 D25 -2.90432 -0.00017 0.00000 0.01736 0.01708 -2.88725 D26 1.55232 -0.00007 0.00000 0.00475 0.00442 1.55674 D27 -2.74227 0.00015 0.00000 -0.00333 -0.00257 -2.74484 D28 1.37416 0.00013 0.00000 0.00791 0.00864 1.38280 D29 -0.45238 0.00024 0.00000 -0.00470 -0.00402 -0.45640 D30 1.59966 0.00003 0.00000 -0.01285 -0.01337 1.58630 D31 -2.70584 0.00001 0.00000 -0.00183 -0.00211 -2.70795 D32 -0.67530 -0.00022 0.00000 -0.00865 -0.00906 -0.68435 D33 1.55798 0.00011 0.00000 -0.01268 -0.01210 1.54588 D34 -1.55294 -0.00018 0.00000 0.00294 0.00277 -1.55018 D35 1.59623 -0.00039 0.00000 0.00231 0.00200 1.59822 D36 -1.62395 0.00045 0.00000 0.03508 0.03512 -1.58883 D37 3.11909 0.00023 0.00000 0.00077 0.00086 3.11995 D38 -0.00564 0.00002 0.00000 0.00064 0.00077 -0.00486 D39 1.52574 0.00022 0.00000 0.03440 0.03430 1.56004 D40 -0.01440 0.00000 0.00000 0.00008 0.00004 -0.01437 D41 -3.13913 -0.00021 0.00000 -0.00004 -0.00005 -3.13918 D42 -0.44004 0.00034 0.00000 0.00629 0.00698 -0.43306 D43 -2.47242 -0.00007 0.00000 0.00564 0.00572 -2.46670 D44 0.65488 -0.00012 0.00000 0.00639 0.00637 0.66125 D45 -1.58371 0.00049 0.00000 0.02902 0.02956 -1.55414 D46 2.66710 0.00008 0.00000 0.02837 0.02830 2.69540 D47 -0.48879 0.00003 0.00000 0.02912 0.02896 -0.45983 D48 1.57391 0.00029 0.00000 0.02891 0.02949 1.60340 D49 -0.45847 -0.00012 0.00000 0.02826 0.02823 -0.43024 D50 2.66882 -0.00017 0.00000 0.02901 0.02888 2.69771 D51 0.20975 -0.00009 0.00000 0.00421 0.00380 0.21356 D52 1.13036 -0.00016 0.00000 0.01880 0.01844 1.14880 D53 -1.98762 -0.00016 0.00000 0.01871 0.01853 -1.96910 D54 -0.94530 0.00018 0.00000 -0.01402 -0.01412 -0.95943 D55 -0.02470 0.00011 0.00000 0.00057 0.00051 -0.02419 D56 3.14051 0.00011 0.00000 0.00048 0.00060 3.14111 D57 2.18122 0.00012 0.00000 -0.01322 -0.01342 2.16780 D58 3.10182 0.00005 0.00000 0.00137 0.00121 3.10304 D59 -0.01615 0.00005 0.00000 0.00128 0.00130 -0.01486 D60 -0.41008 0.00001 0.00000 0.00533 0.00583 -0.40425 D61 -1.73853 0.00000 0.00000 -0.01927 -0.01882 -1.75735 D62 1.38094 0.00000 0.00000 -0.01917 -0.01889 1.36205 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.174429 0.001800 NO RMS Displacement 0.030860 0.001200 NO Predicted change in Energy=-1.767336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099252 -1.042586 1.084730 2 1 0 -0.115106 -1.404168 0.756306 3 1 0 -1.903584 -1.791064 1.049423 4 6 0 -1.305791 0.204190 1.487486 5 1 0 -2.289308 0.561531 1.827358 6 1 0 -0.506545 0.957079 1.500520 7 6 0 -3.022341 -1.432777 -1.701892 8 1 0 -1.980644 -1.384817 -2.043341 9 1 0 -3.423178 -2.445573 -1.567877 10 6 0 -3.756943 -0.343758 -1.472105 11 1 0 -4.808990 -0.438258 -1.148519 12 6 0 -3.290162 1.020476 -1.632175 13 1 0 -4.084096 1.761184 -1.835574 14 6 0 -2.015577 1.403792 -1.534740 15 1 0 -1.202943 0.703804 -1.298747 16 1 0 -1.709293 2.449685 -1.664342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098702 0.000000 3 H 1.099279 1.853175 0.000000 4 C 1.326394 2.130532 2.128449 0.000000 5 H 2.130943 3.120620 2.507721 1.100232 0.000000 6 H 2.126698 2.506504 3.115685 1.098091 1.855134 7 C 3.408194 3.807305 2.991608 3.974712 4.119491 8 H 3.267844 3.364317 3.120282 3.930281 4.343483 9 H 3.795435 4.174888 3.096419 4.565065 4.675035 10 C 3.753544 4.399234 3.447860 3.881697 3.722896 11 H 4.372044 5.156925 3.886182 4.430989 4.025446 12 C 4.054366 4.654537 4.125327 3.786335 3.630524 13 H 5.029771 5.700015 5.069152 4.602818 4.251764 14 C 3.699465 4.092104 4.110662 3.328166 3.476785 15 H 2.956619 3.138499 3.497023 2.832540 3.312546 16 H 4.486146 4.822152 5.038474 3.890897 4.011672 6 7 8 9 10 6 H 0.000000 7 C 4.721873 0.000000 8 H 4.496264 1.097278 0.000000 9 H 5.431376 1.097445 1.852612 0.000000 10 C 4.592794 1.333569 2.136669 2.130305 0.000000 11 H 5.241698 2.118349 3.113875 2.475005 1.104735 12 C 4.191219 2.468813 2.769355 3.469196 1.450737 13 H 4.957315 3.368469 3.790119 4.266765 2.160999 14 C 3.418995 3.014571 2.834825 4.098787 2.467835 15 H 2.895688 2.835087 2.349804 3.862700 2.765928 16 H 3.700112 4.098661 3.862729 5.187510 3.468883 11 12 13 14 15 11 H 0.000000 12 C 2.160709 0.000000 13 H 2.415587 1.104695 0.000000 14 C 3.368304 1.334539 2.120614 0.000000 15 H 3.785558 2.137274 3.115651 1.098203 0.000000 16 H 4.267834 2.131389 2.478516 1.097497 1.854225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231863 -0.629129 0.150231 2 1 0 -2.599952 -0.763073 1.176737 3 1 0 -1.856278 -1.543541 -0.330603 4 6 0 -2.233014 0.547129 -0.462743 5 1 0 -1.875103 0.677409 -1.494944 6 1 0 -2.587167 1.464042 0.026798 7 6 0 1.046322 -1.529169 0.393571 8 1 0 0.720893 -1.251857 1.404122 9 1 0 1.009877 -2.602975 0.169966 10 6 0 1.464784 -0.632875 -0.500830 11 1 0 1.803009 -0.958337 -1.500889 12 6 0 1.540081 0.797243 -0.269033 13 1 0 2.282698 1.329064 -0.890352 14 6 0 0.782989 1.466593 0.602618 15 1 0 0.010036 0.979595 1.212064 16 1 0 0.876188 2.550918 0.744224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1195770 2.0255815 1.5568647 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0416271478 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002448 0.003671 -0.003697 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770425545206E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079761 -0.000214340 0.000712872 2 1 -0.000634166 -0.000057728 -0.000202177 3 1 0.000878038 -0.000135064 0.000057886 4 6 -0.000039010 -0.000522994 0.000628705 5 1 0.001492243 0.000071270 -0.000692279 6 1 -0.000377666 0.000484097 0.000814676 7 6 0.000179342 -0.001421534 -0.000352921 8 1 0.000594622 -0.000147879 0.000203852 9 1 -0.000037158 -0.000093071 -0.000103406 10 6 -0.001752615 0.001110120 -0.000429461 11 1 -0.000005635 0.000147013 0.000114582 12 6 -0.000381890 0.000243024 -0.000279574 13 1 0.000089668 -0.000168082 -0.000315118 14 6 -0.000262910 0.000930937 -0.000057604 15 1 0.000357632 -0.000228164 -0.000078357 16 1 -0.000020735 0.000002397 -0.000021677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752615 RMS 0.000557239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655014 RMS 0.000289069 Search for a saddle point. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00009 0.00059 0.00205 0.00333 0.01006 Eigenvalues --- 0.01324 0.01440 0.01590 0.01710 0.01822 Eigenvalues --- 0.01907 0.02174 0.02316 0.02408 0.02610 Eigenvalues --- 0.03062 0.03772 0.04167 0.04423 0.04873 Eigenvalues --- 0.06063 0.06411 0.07659 0.08437 0.08690 Eigenvalues --- 0.09303 0.10685 0.11154 0.26920 0.27208 Eigenvalues --- 0.28350 0.30881 0.32731 0.33938 0.35255 Eigenvalues --- 0.35509 0.36551 0.37142 0.41263 0.59613 Eigenvalues --- 0.70838 0.77737 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R8 D3 1 -0.63049 0.43771 -0.24515 -0.22710 -0.17085 D4 A12 A10 A4 D7 1 -0.16892 0.16420 -0.16279 -0.15373 0.15198 RFO step: Lambda0=2.833541853D-04 Lambda=-9.01357799D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03006120 RMS(Int)= 0.00078465 Iteration 2 RMS(Cart)= 0.00070767 RMS(Int)= 0.00042493 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00042493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07625 -0.00041 0.00000 0.00009 0.00047 2.07672 R2 2.07734 -0.00024 0.00000 -0.00083 -0.00078 2.07656 R3 2.50652 0.00027 0.00000 0.00028 0.00036 2.50688 R4 6.35764 0.00000 0.00000 0.18335 0.18293 6.54057 R5 6.51551 0.00078 0.00000 0.03006 0.03065 6.54616 R6 2.07914 -0.00122 0.00000 0.00026 0.00079 2.07993 R7 2.07509 -0.00003 0.00000 0.00036 0.00066 2.07575 R8 6.28932 0.00042 0.00000 0.00202 0.00204 6.29136 R9 6.86070 0.00027 0.00000 -0.11880 -0.11880 6.74189 R10 5.47206 0.00031 0.00000 0.11704 0.11688 5.58894 R11 2.07356 0.00048 0.00000 0.00033 0.00006 2.07362 R12 2.07387 0.00009 0.00000 0.00008 0.00008 2.07395 R13 2.52008 0.00166 0.00000 0.00007 -0.00033 2.51974 R14 2.08765 0.00003 0.00000 0.00010 0.00010 2.08775 R15 2.74150 0.00055 0.00000 -0.00072 -0.00069 2.74081 R16 2.08757 -0.00012 0.00000 0.00017 0.00017 2.08774 R17 2.52191 0.00054 0.00000 -0.00032 -0.00072 2.52120 R18 2.07530 0.00053 0.00000 0.00005 -0.00027 2.07503 R19 2.07397 0.00000 0.00000 0.00008 0.00008 2.07405 A1 2.00614 -0.00031 0.00000 -0.00056 0.00053 2.00667 A2 2.14075 0.00026 0.00000 0.00125 0.00124 2.14199 A3 2.13628 0.00005 0.00000 -0.00069 -0.00176 2.13452 A4 1.31829 0.00035 0.00000 -0.06315 -0.06244 1.25584 A5 1.70216 0.00024 0.00000 0.04984 0.04958 1.75174 A6 2.13920 -0.00009 0.00000 -0.00075 -0.00114 2.13806 A7 2.13500 0.00048 0.00000 0.00221 0.00098 2.13599 A8 1.66722 0.00012 0.00000 0.02134 0.02145 1.68868 A9 2.00897 -0.00039 0.00000 -0.00146 0.00016 2.00913 A10 1.54360 -0.00027 0.00000 -0.07728 -0.07722 1.46638 A11 1.48958 0.00009 0.00000 0.05552 0.05531 1.54489 A12 1.56393 0.00045 0.00000 0.07537 0.07598 1.63991 A13 1.32174 -0.00011 0.00000 -0.05110 -0.05071 1.27104 A14 2.00985 -0.00005 0.00000 -0.00042 -0.00038 2.00946 A15 2.14228 0.00003 0.00000 0.00080 0.00073 2.14300 A16 2.13104 0.00002 0.00000 -0.00038 -0.00034 2.13070 A17 1.84130 -0.00002 0.00000 0.02090 0.01995 1.86126 A18 1.03226 -0.00001 0.00000 -0.00774 -0.00737 1.02489 A19 1.83566 0.00016 0.00000 0.02834 0.02810 1.86376 A20 1.87809 -0.00023 0.00000 -0.01972 -0.01978 1.85831 A21 2.10041 0.00002 0.00000 -0.00069 -0.00068 2.09973 A22 2.17934 0.00007 0.00000 0.00073 0.00035 2.17969 A23 2.00333 -0.00009 0.00000 -0.00004 0.00032 2.00365 A24 1.43507 0.00013 0.00000 0.02144 0.02152 1.45659 A25 2.04692 0.00028 0.00000 -0.00353 -0.00318 2.04374 A26 1.26971 -0.00031 0.00000 -0.01638 -0.01694 1.25277 A27 2.00380 -0.00013 0.00000 -0.00149 -0.00129 2.00251 A28 2.17651 0.00019 0.00000 0.00291 0.00281 2.17931 A29 2.10280 -0.00006 0.00000 -0.00141 -0.00151 2.10129 A30 1.73803 0.00007 0.00000 0.01597 0.01593 1.75396 A31 0.94876 -0.00009 0.00000 0.00078 0.00095 0.94972 A32 1.97274 0.00001 0.00000 -0.01729 -0.01750 1.95524 A33 2.14045 0.00003 0.00000 0.00154 0.00148 2.14193 A34 2.13133 0.00001 0.00000 -0.00098 -0.00086 2.13047 A35 2.01119 -0.00004 0.00000 -0.00053 -0.00060 2.01059 A36 1.90704 -0.00003 0.00000 0.00134 0.00085 1.90789 D1 1.19384 -0.00030 0.00000 -0.01588 -0.01646 1.17737 D2 -1.94203 -0.00020 0.00000 -0.01758 -0.01822 -1.96026 D3 -1.96565 0.00001 0.00000 -0.05931 -0.05995 -2.02560 D4 1.17024 -0.00009 0.00000 -0.05762 -0.05818 1.11205 D5 -3.12863 -0.00020 0.00000 -0.00045 -0.00029 -3.12891 D6 0.01885 -0.00016 0.00000 -0.00137 -0.00140 0.01745 D7 1.55440 0.00006 0.00000 0.07807 0.07809 1.63249 D8 0.01911 -0.00009 0.00000 -0.00227 -0.00219 0.01693 D9 -3.11660 -0.00004 0.00000 -0.00319 -0.00330 -3.11989 D10 -1.58105 0.00017 0.00000 0.07625 0.07619 -1.50486 D11 -0.39219 -0.00019 0.00000 -0.02763 -0.02825 -0.42044 D12 1.83918 0.00020 0.00000 0.02139 0.02184 1.86103 D13 -2.40901 0.00014 0.00000 0.00547 0.00597 -2.40304 D14 -0.26571 0.00001 0.00000 0.01067 0.01115 -0.25456 D15 -1.42325 0.00013 0.00000 0.02626 0.02647 -1.39677 D16 1.71286 0.00009 0.00000 0.02713 0.02751 1.74037 D17 0.24461 0.00009 0.00000 0.00218 0.00293 0.24753 D18 1.31590 0.00011 0.00000 0.06190 0.06163 1.37753 D19 -1.82022 0.00015 0.00000 0.06105 0.06060 -1.75962 D20 -0.31775 -0.00006 0.00000 0.00180 0.00129 -0.31646 D21 1.40760 -0.00029 0.00000 -0.00294 -0.00342 1.40418 D22 -0.74795 -0.00031 0.00000 0.00729 0.00675 -0.74120 D23 -2.58715 -0.00023 0.00000 -0.00307 -0.00370 -2.59085 D24 -0.73170 -0.00018 0.00000 0.00471 0.00454 -0.72715 D25 -2.88725 -0.00019 0.00000 0.01494 0.01472 -2.87252 D26 1.55674 -0.00012 0.00000 0.00458 0.00426 1.56101 D27 -2.74484 0.00019 0.00000 0.00204 0.00283 -2.74201 D28 1.38280 0.00018 0.00000 0.01227 0.01301 1.39580 D29 -0.45640 0.00025 0.00000 0.00190 0.00255 -0.45385 D30 1.58630 0.00004 0.00000 -0.01058 -0.01112 1.57518 D31 -2.70795 -0.00002 0.00000 -0.00174 -0.00197 -2.70991 D32 -0.68435 -0.00025 0.00000 -0.00992 -0.01037 -0.69473 D33 1.54588 0.00015 0.00000 -0.00761 -0.00704 1.53885 D34 -1.55018 -0.00014 0.00000 0.00154 0.00134 -1.54884 D35 1.59822 -0.00031 0.00000 0.00151 0.00122 1.59945 D36 -1.58883 0.00038 0.00000 0.03333 0.03328 -1.55555 D37 3.11995 0.00018 0.00000 0.00052 0.00055 3.12051 D38 -0.00486 0.00002 0.00000 0.00088 0.00101 -0.00386 D39 1.56004 0.00020 0.00000 0.03330 0.03315 1.59319 D40 -0.01437 0.00001 0.00000 0.00049 0.00043 -0.01394 D41 -3.13918 -0.00015 0.00000 0.00085 0.00088 -3.13830 D42 -0.43306 0.00023 0.00000 0.00463 0.00533 -0.42773 D43 -2.46670 -0.00013 0.00000 -0.00097 -0.00079 -2.46750 D44 0.66125 -0.00017 0.00000 -0.00025 -0.00014 0.66111 D45 -1.55414 0.00038 0.00000 0.02629 0.02670 -1.52744 D46 2.69540 0.00002 0.00000 0.02069 0.02057 2.71597 D47 -0.45983 -0.00002 0.00000 0.02141 0.02123 -0.43860 D48 1.60340 0.00023 0.00000 0.02664 0.02714 1.63054 D49 -0.43024 -0.00013 0.00000 0.02104 0.02101 -0.40923 D50 2.69771 -0.00017 0.00000 0.02176 0.02167 2.71938 D51 0.21356 -0.00007 0.00000 0.00329 0.00286 0.21641 D52 1.14880 -0.00015 0.00000 0.01456 0.01424 1.16303 D53 -1.96910 -0.00015 0.00000 0.01306 0.01289 -1.95621 D54 -0.95943 0.00015 0.00000 -0.00979 -0.00993 -0.96936 D55 -0.02419 0.00007 0.00000 0.00148 0.00145 -0.02274 D56 3.14111 0.00007 0.00000 -0.00002 0.00010 3.14120 D57 2.16780 0.00010 0.00000 -0.00903 -0.00924 2.15856 D58 3.10304 0.00003 0.00000 0.00224 0.00214 3.10518 D59 -0.01486 0.00003 0.00000 0.00074 0.00079 -0.01406 D60 -0.40425 0.00002 0.00000 0.00595 0.00643 -0.39782 D61 -1.75735 0.00002 0.00000 -0.01691 -0.01648 -1.77383 D62 1.36205 0.00002 0.00000 -0.01552 -0.01522 1.34683 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.173902 0.001800 NO RMS Displacement 0.030014 0.001200 NO Predicted change in Energy=-1.757793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069596 -1.045976 1.108491 2 1 0 -0.073087 -1.429356 0.848332 3 1 0 -1.883926 -1.779631 1.030203 4 6 0 -1.279586 0.208655 1.484822 5 1 0 -2.277511 0.585675 1.755800 6 1 0 -0.469748 0.948377 1.544362 7 6 0 -3.039096 -1.432297 -1.713235 8 1 0 -1.990442 -1.384610 -2.032832 9 1 0 -3.444580 -2.445182 -1.594385 10 6 0 -3.776397 -0.343745 -1.491033 11 1 0 -4.834888 -0.439384 -1.189355 12 6 0 -3.305108 1.020570 -1.632871 13 1 0 -4.097519 1.765572 -1.826786 14 6 0 -2.030573 1.401642 -1.531249 15 1 0 -1.217119 0.699192 -1.306319 16 1 0 -1.724579 2.449237 -1.647434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098951 0.000000 3 H 1.098868 1.853350 0.000000 4 C 1.326582 2.131629 2.127248 0.000000 5 H 2.130811 3.121432 2.505210 1.100649 0.000000 6 H 2.127733 2.509067 3.115491 1.098441 1.855873 7 C 3.462703 3.919035 2.996916 4.002020 4.084902 8 H 3.290979 3.461121 3.090238 3.926537 4.279972 9 H 3.860553 4.285526 3.125230 4.605601 4.666035 10 C 3.818040 4.512835 3.464079 3.923636 3.694916 11 H 4.452581 5.273230 3.928215 4.495703 4.032971 12 C 4.096730 4.754415 4.117383 3.805516 3.567657 13 H 5.068429 5.793088 5.062691 4.618601 4.188019 14 C 3.725928 4.184340 4.086934 3.329246 3.395801 15 H 2.983066 3.237599 3.471099 2.834606 3.242513 16 H 4.498961 4.898955 5.007839 3.876758 3.919260 6 7 8 9 10 6 H 0.000000 7 C 4.783419 0.000000 8 H 4.533393 1.097311 0.000000 9 H 5.497054 1.097487 1.852449 0.000000 10 C 4.670881 1.333392 2.136956 2.129981 0.000000 11 H 5.334185 2.117828 3.113804 2.473910 1.104790 12 C 4.259024 2.468558 2.770055 3.468770 1.450374 13 H 5.019280 3.370389 3.795507 4.267409 2.159876 14 C 3.478650 3.013544 2.831323 4.098957 2.468986 15 H 2.957539 2.833448 2.338392 3.864149 2.769790 16 H 3.743627 4.098609 3.862331 5.188117 3.469174 11 12 13 14 15 11 H 0.000000 12 C 2.160647 0.000000 13 H 2.410780 1.104783 0.000000 14 C 3.372009 1.334160 2.119446 0.000000 15 H 3.794507 2.137667 3.115246 1.098060 0.000000 16 H 4.269425 2.130581 2.475967 1.097537 1.853789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266058 -0.643756 0.135203 2 1 0 -2.707607 -0.802544 1.128940 3 1 0 -1.836200 -1.541544 -0.330318 4 6 0 -2.246738 0.541686 -0.459923 5 1 0 -1.813903 0.694223 -1.460330 6 1 0 -2.658158 1.443938 0.012568 7 6 0 1.072683 -1.525751 0.390552 8 1 0 0.713867 -1.254218 1.391358 9 1 0 1.061883 -2.600196 0.167105 10 6 0 1.499914 -0.622974 -0.492850 11 1 0 1.871342 -0.943864 -1.482613 12 6 0 1.544232 0.808080 -0.261102 13 1 0 2.280664 1.353684 -0.877974 14 6 0 0.769749 1.464907 0.604194 15 1 0 0.002881 0.966202 1.211601 16 1 0 0.842548 2.551167 0.743219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1370175 1.9875332 1.5313928 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8013527472 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002242 0.003036 -0.003553 Ang= -0.59 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) = 0.768662276442E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119110 0.000207163 0.000771719 2 1 -0.000788878 0.000079847 -0.000163233 3 1 0.000661262 -0.000415458 -0.000033388 4 6 -0.000011572 -0.000528937 0.000558975 5 1 0.001794246 0.000007498 -0.000646596 6 1 -0.000615951 0.000285005 0.000702112 7 6 0.000375730 -0.001788823 -0.000358728 8 1 0.000557918 -0.000128309 0.000191574 9 1 -0.000019499 -0.000103323 -0.000093531 10 6 -0.001728892 0.001127477 -0.000345728 11 1 0.000008244 0.000179474 0.000135828 12 6 -0.001017668 0.000409684 -0.000316360 13 1 0.000050774 -0.000103976 -0.000315343 14 6 0.000228911 0.001018396 -0.000050761 15 1 0.000367905 -0.000273633 -0.000011744 16 1 0.000018359 0.000027914 -0.000024796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794246 RMS 0.000614199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021113 RMS 0.000328317 Search for a saddle point. Step number 66 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00045 0.00205 0.00332 0.01006 Eigenvalues --- 0.01321 0.01438 0.01588 0.01709 0.01820 Eigenvalues --- 0.01906 0.02167 0.02315 0.02400 0.02603 Eigenvalues --- 0.03040 0.03755 0.04153 0.04395 0.04890 Eigenvalues --- 0.06045 0.06410 0.07664 0.08443 0.08641 Eigenvalues --- 0.09247 0.10604 0.11127 0.26869 0.26972 Eigenvalues --- 0.28113 0.30826 0.32796 0.33980 0.35234 Eigenvalues --- 0.35515 0.36557 0.37147 0.41255 0.59645 Eigenvalues --- 0.70853 0.77762 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R8 A12 1 0.60521 -0.46817 0.22291 0.20285 -0.17643 D3 D4 A10 D7 D10 1 0.17557 0.17529 0.17393 -0.16192 -0.16162 RFO step: Lambda0=2.630967994D-04 Lambda=-9.12056261D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.02926630 RMS(Int)= 0.00080467 Iteration 2 RMS(Cart)= 0.00072114 RMS(Int)= 0.00044452 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00044452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07672 -0.00061 0.00000 -0.00011 0.00030 2.07701 R2 2.07656 0.00007 0.00000 0.00078 0.00084 2.07740 R3 2.50688 0.00002 0.00000 -0.00048 -0.00044 2.50644 R4 6.54057 -0.00002 0.00000 0.19163 0.19115 6.73172 R5 6.54616 0.00068 0.00000 0.02231 0.02289 6.56905 R6 2.07993 -0.00140 0.00000 -0.00101 -0.00041 2.07951 R7 2.07575 -0.00026 0.00000 -0.00025 0.00008 2.07583 R8 6.29136 0.00038 0.00000 0.00142 0.00134 6.29270 R9 6.74189 0.00038 0.00000 -0.12072 -0.12047 6.62143 R10 5.58894 0.00020 0.00000 0.10756 0.10732 5.69626 R11 2.07362 0.00045 0.00000 -0.00029 -0.00057 2.07305 R12 2.07395 0.00009 0.00000 0.00004 0.00004 2.07399 R13 2.51974 0.00202 0.00000 0.00034 -0.00006 2.51968 R14 2.08775 0.00001 0.00000 0.00015 0.00015 2.08790 R15 2.74081 0.00077 0.00000 0.00028 0.00034 2.74115 R16 2.08774 -0.00005 0.00000 0.00008 0.00008 2.08781 R17 2.52120 0.00101 0.00000 0.00058 0.00011 2.52130 R18 2.07503 0.00055 0.00000 0.00021 -0.00014 2.07490 R19 2.07405 0.00003 0.00000 0.00009 0.00009 2.07413 A1 2.00667 -0.00027 0.00000 0.00067 0.00183 2.00850 A2 2.14199 0.00011 0.00000 -0.00101 -0.00095 2.14104 A3 2.13452 0.00016 0.00000 0.00034 -0.00087 2.13365 A4 1.25584 0.00036 0.00000 -0.06032 -0.05969 1.19615 A5 1.75174 0.00018 0.00000 0.04837 0.04800 1.79975 A6 2.13806 -0.00007 0.00000 0.00054 0.00011 2.13817 A7 2.13599 0.00044 0.00000 -0.00030 -0.00154 2.13445 A8 1.68868 0.00014 0.00000 0.02281 0.02292 1.71159 A9 2.00913 -0.00037 0.00000 -0.00024 0.00143 2.01056 A10 1.46638 -0.00027 0.00000 -0.07882 -0.07871 1.38767 A11 1.54489 0.00006 0.00000 0.05436 0.05412 1.59901 A12 1.63991 0.00054 0.00000 0.07761 0.07822 1.71813 A13 1.27104 -0.00005 0.00000 -0.04879 -0.04843 1.22261 A14 2.00946 -0.00002 0.00000 -0.00017 -0.00011 2.00935 A15 2.14300 -0.00006 0.00000 0.00052 0.00041 2.14342 A16 2.13070 0.00008 0.00000 -0.00035 -0.00030 2.13040 A17 1.86126 -0.00009 0.00000 0.01204 0.01111 1.87236 A18 1.02489 -0.00001 0.00000 -0.00475 -0.00428 1.02061 A19 1.86376 0.00010 0.00000 0.02200 0.02172 1.88549 A20 1.85831 -0.00015 0.00000 -0.01604 -0.01617 1.84214 A21 2.09973 0.00002 0.00000 -0.00133 -0.00135 2.09837 A22 2.17969 0.00010 0.00000 0.00270 0.00237 2.18207 A23 2.00365 -0.00012 0.00000 -0.00136 -0.00101 2.00263 A24 1.45659 0.00009 0.00000 0.02046 0.02050 1.47709 A25 2.04374 0.00032 0.00000 -0.00071 -0.00036 2.04339 A26 1.25277 -0.00036 0.00000 -0.01859 -0.01908 1.23369 A27 2.00251 -0.00003 0.00000 -0.00025 -0.00009 2.00242 A28 2.17931 0.00006 0.00000 0.00101 0.00101 2.18033 A29 2.10129 -0.00003 0.00000 -0.00075 -0.00092 2.10037 A30 1.75396 0.00002 0.00000 0.01540 0.01526 1.76922 A31 0.94972 -0.00006 0.00000 -0.00119 -0.00094 0.94878 A32 1.95524 0.00000 0.00000 -0.01597 -0.01614 1.93910 A33 2.14193 0.00000 0.00000 0.00135 0.00133 2.14326 A34 2.13047 0.00003 0.00000 -0.00027 -0.00018 2.13029 A35 2.01059 -0.00003 0.00000 -0.00108 -0.00115 2.00944 A36 1.90789 -0.00007 0.00000 0.00386 0.00329 1.91118 D1 1.17737 -0.00034 0.00000 -0.01788 -0.01830 1.15907 D2 -1.96026 -0.00026 0.00000 -0.01841 -0.01889 -1.97914 D3 -2.02560 -0.00005 0.00000 -0.06088 -0.06162 -2.08722 D4 1.11205 -0.00013 0.00000 -0.06036 -0.06104 1.05101 D5 -3.12891 -0.00019 0.00000 -0.00112 -0.00102 -3.12993 D6 0.01745 -0.00018 0.00000 -0.00129 -0.00127 0.01618 D7 1.63249 0.00005 0.00000 0.07813 0.07809 1.71058 D8 0.01693 -0.00010 0.00000 -0.00169 -0.00165 0.01528 D9 -3.11989 -0.00008 0.00000 -0.00186 -0.00190 -3.12180 D10 -1.50486 0.00014 0.00000 0.07756 0.07746 -1.42740 D11 -0.42044 -0.00020 0.00000 -0.02747 -0.02806 -0.44850 D12 1.86103 0.00024 0.00000 0.02427 0.02469 1.88572 D13 -2.40304 0.00021 0.00000 0.01088 0.01141 -2.39163 D14 -0.25456 0.00004 0.00000 0.01249 0.01302 -0.24154 D15 -1.39677 0.00014 0.00000 0.02803 0.02844 -1.36833 D16 1.74037 0.00013 0.00000 0.02819 0.02867 1.76904 D17 0.24753 0.00014 0.00000 0.00533 0.00616 0.25370 D18 1.37753 0.00015 0.00000 0.06262 0.06232 1.43985 D19 -1.75962 0.00016 0.00000 0.06246 0.06208 -1.69753 D20 -0.31646 -0.00008 0.00000 0.00103 0.00054 -0.31592 D21 1.40418 -0.00025 0.00000 -0.00682 -0.00731 1.39686 D22 -0.74120 -0.00025 0.00000 0.00247 0.00190 -0.73930 D23 -2.59085 -0.00020 0.00000 -0.00596 -0.00666 -2.59751 D24 -0.72715 -0.00016 0.00000 -0.00040 -0.00040 -0.72756 D25 -2.87252 -0.00015 0.00000 0.00890 0.00880 -2.86372 D26 1.56101 -0.00011 0.00000 0.00047 0.00025 1.56126 D27 -2.74201 0.00020 0.00000 0.00063 0.00148 -2.74053 D28 1.39580 0.00021 0.00000 0.00993 0.01069 1.40649 D29 -0.45385 0.00025 0.00000 0.00150 0.00214 -0.45171 D30 1.57518 -0.00009 0.00000 -0.01749 -0.01808 1.55710 D31 -2.70991 -0.00004 0.00000 -0.00741 -0.00766 -2.71757 D32 -0.69473 -0.00026 0.00000 -0.01580 -0.01638 -0.71111 D33 1.53885 0.00015 0.00000 -0.00855 -0.00802 1.53083 D34 -1.54884 -0.00018 0.00000 0.00055 0.00025 -1.54859 D35 1.59945 -0.00035 0.00000 0.00009 -0.00029 1.59916 D36 -1.55555 0.00031 0.00000 0.02779 0.02770 -1.52785 D37 3.12051 0.00020 0.00000 0.00113 0.00113 3.12163 D38 -0.00386 0.00003 0.00000 0.00081 0.00089 -0.00296 D39 1.59319 0.00013 0.00000 0.02730 0.02712 1.62031 D40 -0.01394 0.00002 0.00000 0.00064 0.00055 -0.01339 D41 -3.13830 -0.00015 0.00000 0.00032 0.00031 -3.13798 D42 -0.42773 0.00031 0.00000 0.00685 0.00762 -0.42011 D43 -2.46750 -0.00008 0.00000 -0.00172 -0.00149 -2.46899 D44 0.66111 -0.00011 0.00000 -0.00079 -0.00062 0.66049 D45 -1.52744 0.00042 0.00000 0.02284 0.02326 -1.50419 D46 2.71597 0.00003 0.00000 0.01427 0.01415 2.73012 D47 -0.43860 0.00000 0.00000 0.01520 0.01502 -0.42359 D48 1.63054 0.00027 0.00000 0.02253 0.02304 1.65357 D49 -0.40923 -0.00012 0.00000 0.01397 0.01393 -0.39530 D50 2.71938 -0.00016 0.00000 0.01490 0.01480 2.73418 D51 0.21641 -0.00010 0.00000 0.00346 0.00296 0.21937 D52 1.16303 -0.00016 0.00000 0.01184 0.01149 1.17452 D53 -1.95621 -0.00014 0.00000 0.01152 0.01133 -1.94488 D54 -0.96936 0.00013 0.00000 -0.00758 -0.00774 -0.97710 D55 -0.02274 0.00006 0.00000 0.00080 0.00079 -0.02195 D56 3.14120 0.00009 0.00000 0.00048 0.00063 -3.14135 D57 2.15856 0.00009 0.00000 -0.00659 -0.00682 2.15174 D58 3.10518 0.00003 0.00000 0.00179 0.00171 3.10689 D59 -0.01406 0.00005 0.00000 0.00147 0.00155 -0.01251 D60 -0.39782 0.00006 0.00000 0.00624 0.00668 -0.39114 D61 -1.77383 0.00008 0.00000 -0.01421 -0.01374 -1.78757 D62 1.34683 0.00006 0.00000 -0.01390 -0.01358 1.33325 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.178450 0.001800 NO RMS Displacement 0.029230 0.001200 NO Predicted change in Energy=-1.543752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043769 -1.049603 1.132923 2 1 0 -0.039231 -1.453063 0.942763 3 1 0 -1.865784 -1.769159 1.010391 4 6 0 -1.254254 0.212842 1.480964 5 1 0 -2.260308 0.611246 1.681152 6 1 0 -0.435046 0.937101 1.585895 7 6 0 -3.054253 -1.432847 -1.726291 8 1 0 -2.001130 -1.385565 -2.029810 9 1 0 -3.463543 -2.445596 -1.619784 10 6 0 -3.792700 -0.344374 -1.507720 11 1 0 -4.855430 -0.441447 -1.221514 12 6 0 -3.320096 1.021262 -1.633379 13 1 0 -4.111813 1.769076 -1.819371 14 6 0 -2.045529 1.401239 -1.527391 15 1 0 -1.230996 0.697305 -1.311544 16 1 0 -1.739873 2.450323 -1.630772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099108 0.000000 3 H 1.099311 1.854936 0.000000 4 C 1.326349 2.131004 2.126908 0.000000 5 H 2.130479 3.120861 2.504376 1.100431 0.000000 6 H 2.126669 2.506626 3.114814 1.098482 1.856566 7 C 3.516252 4.026738 3.002497 4.029240 4.052077 8 H 3.321489 3.562274 3.067293 3.929155 4.222046 9 H 3.921926 4.390636 3.150908 4.643586 4.657063 10 C 3.876463 4.617639 3.476190 3.960610 3.664743 11 H 4.521281 5.376173 3.960076 4.549720 4.033397 12 C 4.137943 4.850038 4.109865 3.823660 3.503910 13 H 5.106259 5.881963 5.056808 4.634622 4.125809 14 C 3.753321 4.274802 4.064981 3.329955 3.311339 15 H 3.010341 3.335608 3.446415 2.834315 3.165931 16 H 4.513541 4.975107 4.979520 3.863295 3.823859 6 7 8 9 10 6 H 0.000000 7 C 4.842260 0.000000 8 H 4.573918 1.097009 0.000000 9 H 5.557951 1.097508 1.852145 0.000000 10 C 4.741991 1.333360 2.136908 2.129797 0.000000 11 H 5.414955 2.117052 3.113154 2.472364 1.104867 12 C 4.323693 2.470214 2.773021 3.469852 1.450554 13 H 5.080023 3.373338 3.801451 4.268905 2.160007 14 C 3.535765 3.014818 2.832079 4.100908 2.469850 15 H 3.014331 2.834401 2.333958 3.867442 2.772347 16 H 3.786735 4.100698 3.865426 5.190490 3.469808 11 12 13 14 15 11 H 0.000000 12 C 2.160186 0.000000 13 H 2.407657 1.104823 0.000000 14 C 3.374106 1.334217 2.118981 0.000000 15 H 3.800182 2.138426 3.115395 1.097989 0.000000 16 H 4.270423 2.130569 2.475028 1.097584 1.853088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299122 -0.656615 0.119504 2 1 0 -2.810504 -0.839771 1.075004 3 1 0 -1.818025 -1.537989 -0.327945 4 6 0 -2.259172 0.538870 -0.453577 5 1 0 -1.755532 0.716986 -1.415642 6 1 0 -2.724032 1.423847 0.001818 7 6 0 1.097747 -1.524385 0.388349 8 1 0 0.713685 -1.259463 1.381194 9 1 0 1.107920 -2.598672 0.164010 10 6 0 1.529592 -0.614677 -0.485601 11 1 0 1.925617 -0.930662 -1.467462 12 6 0 1.549180 0.817359 -0.255389 13 1 0 2.280674 1.374057 -0.868283 14 6 0 0.759772 1.463625 0.604443 15 1 0 -0.002342 0.955321 1.209742 16 1 0 0.814554 2.551278 0.741192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1520183 1.9527952 1.5071862 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5759893350 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002239 0.002455 -0.002869 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767113530201E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046411 -0.000261331 0.000579258 2 1 -0.000940594 -0.000019367 -0.000192427 3 1 0.000937323 -0.000316221 -0.000032815 4 6 0.000138721 -0.000265819 0.000515380 5 1 0.001746266 0.000077158 -0.000485540 6 1 -0.000748175 0.000433212 0.000678552 7 6 0.000377215 -0.001658566 -0.000268331 8 1 0.000740007 -0.000112487 0.000099628 9 1 -0.000024934 -0.000104509 -0.000092757 10 6 -0.001800429 0.001381405 -0.000258116 11 1 -0.000020723 0.000190050 0.000138065 12 6 -0.000872268 0.000099440 -0.000350202 13 1 0.000026416 -0.000138727 -0.000286610 14 6 0.000191638 0.000996338 0.000005705 15 1 0.000314507 -0.000342693 0.000009658 16 1 -0.000018560 0.000042117 -0.000059447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800429 RMS 0.000616388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996187 RMS 0.000320318 Search for a saddle point. Step number 67 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00001 0.00051 0.00204 0.00332 0.01005 Eigenvalues --- 0.01319 0.01436 0.01585 0.01708 0.01816 Eigenvalues --- 0.01905 0.02157 0.02312 0.02392 0.02596 Eigenvalues --- 0.03015 0.03732 0.04135 0.04359 0.04892 Eigenvalues --- 0.06017 0.06405 0.07658 0.08420 0.08602 Eigenvalues --- 0.09206 0.10514 0.11097 0.26706 0.26753 Eigenvalues --- 0.27862 0.30758 0.32830 0.34010 0.35206 Eigenvalues --- 0.35518 0.36563 0.37149 0.41245 0.59697 Eigenvalues --- 0.70872 0.77788 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R8 D3 1 -0.60651 0.46306 -0.22631 -0.20942 -0.18048 D4 A12 A10 D7 D10 1 -0.17840 0.17565 -0.16865 0.15772 0.15549 RFO step: Lambda0=2.232065587D-04 Lambda=-8.07627907D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.02891859 RMS(Int)= 0.00080585 Iteration 2 RMS(Cart)= 0.00071742 RMS(Int)= 0.00046810 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00046810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07701 -0.00067 0.00000 -0.00015 0.00031 2.07732 R2 2.07740 -0.00019 0.00000 -0.00148 -0.00142 2.07598 R3 2.50644 0.00043 0.00000 0.00030 0.00037 2.50680 R4 6.73172 -0.00013 0.00000 0.19294 0.19236 6.92408 R5 6.56905 0.00071 0.00000 0.02846 0.02909 6.59813 R6 2.07951 -0.00129 0.00000 -0.00005 0.00058 2.08009 R7 2.07583 -0.00026 0.00000 0.00044 0.00087 2.07670 R8 6.29270 0.00033 0.00000 0.00361 0.00355 6.29626 R9 6.62143 0.00039 0.00000 -0.11529 -0.11482 6.50661 R10 5.69626 0.00018 0.00000 0.11116 0.11072 5.80698 R11 2.07305 0.00060 0.00000 0.00099 0.00072 2.07377 R12 2.07399 0.00010 0.00000 0.00008 0.00008 2.07407 R13 2.51968 0.00200 0.00000 0.00028 -0.00016 2.51952 R14 2.08790 0.00004 0.00000 0.00006 0.00006 2.08796 R15 2.74115 0.00045 0.00000 -0.00060 -0.00058 2.74057 R16 2.08781 -0.00006 0.00000 0.00011 0.00011 2.08792 R17 2.52130 0.00088 0.00000 -0.00046 -0.00102 2.52029 R18 2.07490 0.00054 0.00000 0.00065 0.00031 2.07520 R19 2.07413 0.00004 0.00000 0.00007 0.00007 2.07420 A1 2.00850 -0.00033 0.00000 -0.00135 -0.00006 2.00844 A2 2.14104 0.00017 0.00000 0.00169 0.00164 2.14268 A3 2.13365 0.00017 0.00000 -0.00034 -0.00158 2.13207 A4 1.19615 0.00038 0.00000 -0.05812 -0.05753 1.13862 A5 1.79975 0.00018 0.00000 0.04714 0.04673 1.84648 A6 2.13817 -0.00009 0.00000 -0.00109 -0.00158 2.13659 A7 2.13445 0.00051 0.00000 0.00285 0.00161 2.13606 A8 1.71159 0.00008 0.00000 0.02143 0.02145 1.73304 A9 2.01056 -0.00042 0.00000 -0.00175 -0.00003 2.01053 A10 1.38767 -0.00026 0.00000 -0.07801 -0.07788 1.30980 A11 1.59901 0.00005 0.00000 0.05419 0.05379 1.65280 A12 1.71813 0.00051 0.00000 0.07863 0.07924 1.79737 A13 1.22261 -0.00006 0.00000 -0.05031 -0.04979 1.17282 A14 2.00935 -0.00006 0.00000 -0.00053 -0.00046 2.00889 A15 2.14342 0.00002 0.00000 0.00099 0.00083 2.14425 A16 2.13040 0.00003 0.00000 -0.00046 -0.00038 2.13002 A17 1.87236 -0.00021 0.00000 0.00840 0.00748 1.87984 A18 1.02061 -0.00001 0.00000 -0.00453 -0.00399 1.01662 A19 1.88549 0.00010 0.00000 0.02213 0.02180 1.90729 A20 1.84214 -0.00014 0.00000 -0.01661 -0.01678 1.82536 A21 2.09837 0.00008 0.00000 0.00004 0.00003 2.09841 A22 2.18207 0.00001 0.00000 -0.00028 -0.00066 2.18141 A23 2.00263 -0.00008 0.00000 0.00023 0.00062 2.00326 A24 1.47709 0.00013 0.00000 0.01938 0.01945 1.49654 A25 2.04339 0.00027 0.00000 0.00260 0.00290 2.04629 A26 1.23369 -0.00032 0.00000 -0.01999 -0.02041 1.21328 A27 2.00242 -0.00009 0.00000 -0.00098 -0.00086 2.00156 A28 2.18033 0.00011 0.00000 0.00183 0.00189 2.18222 A29 2.10037 -0.00003 0.00000 -0.00084 -0.00102 2.09936 A30 1.76922 0.00001 0.00000 0.01604 0.01586 1.78508 A31 0.94878 -0.00005 0.00000 -0.00208 -0.00171 0.94707 A32 1.93910 0.00002 0.00000 -0.01429 -0.01447 1.92463 A33 2.14326 -0.00001 0.00000 0.00120 0.00120 2.14446 A34 2.13029 0.00001 0.00000 -0.00102 -0.00096 2.12933 A35 2.00944 0.00000 0.00000 -0.00015 -0.00021 2.00922 A36 1.91118 -0.00011 0.00000 0.00169 0.00105 1.91223 D1 1.15907 -0.00027 0.00000 -0.01897 -0.01957 1.13950 D2 -1.97914 -0.00020 0.00000 -0.02058 -0.02126 -2.00041 D3 -2.08722 -0.00012 0.00000 -0.06382 -0.06458 -2.15180 D4 1.05101 -0.00019 0.00000 -0.06222 -0.06289 0.98813 D5 -3.12993 -0.00016 0.00000 -0.00105 -0.00094 -3.13087 D6 0.01618 -0.00013 0.00000 -0.00162 -0.00169 0.01449 D7 1.71058 0.00010 0.00000 0.07826 0.07823 1.78880 D8 0.01528 -0.00009 0.00000 -0.00277 -0.00276 0.01252 D9 -3.12180 -0.00005 0.00000 -0.00334 -0.00350 -3.12530 D10 -1.42740 0.00017 0.00000 0.07654 0.07641 -1.35099 D11 -0.44850 -0.00025 0.00000 -0.03010 -0.03075 -0.47925 D12 1.88572 0.00018 0.00000 0.02767 0.02806 1.91378 D13 -2.39163 0.00022 0.00000 0.01576 0.01634 -2.37529 D14 -0.24154 0.00010 0.00000 0.01863 0.01919 -0.22235 D15 -1.36833 0.00019 0.00000 0.02958 0.03000 -1.33833 D16 1.76904 0.00016 0.00000 0.03012 0.03070 1.79974 D17 0.25370 0.00014 0.00000 0.00633 0.00721 0.26091 D18 1.43985 0.00012 0.00000 0.06089 0.06088 1.50073 D19 -1.69753 0.00015 0.00000 0.06036 0.06018 -1.63735 D20 -0.31592 -0.00008 0.00000 -0.00021 -0.00071 -0.31663 D21 1.39686 -0.00027 0.00000 -0.00687 -0.00728 1.38958 D22 -0.73930 -0.00026 0.00000 0.00276 0.00223 -0.73707 D23 -2.59751 -0.00024 0.00000 -0.00572 -0.00640 -2.60391 D24 -0.72756 -0.00016 0.00000 0.00111 0.00120 -0.72636 D25 -2.86372 -0.00015 0.00000 0.01073 0.01071 -2.85301 D26 1.56126 -0.00013 0.00000 0.00226 0.00208 1.56333 D27 -2.74053 0.00026 0.00000 0.00886 0.00976 -2.73077 D28 1.40649 0.00027 0.00000 0.01849 0.01927 1.42577 D29 -0.45171 0.00029 0.00000 0.01001 0.01063 -0.44108 D30 1.55710 -0.00007 0.00000 -0.01527 -0.01589 1.54121 D31 -2.71757 -0.00006 0.00000 -0.00594 -0.00616 -2.72374 D32 -0.71111 -0.00027 0.00000 -0.01529 -0.01592 -0.72703 D33 1.53083 0.00020 0.00000 -0.00083 -0.00032 1.53050 D34 -1.54859 -0.00016 0.00000 0.00013 -0.00021 -1.54880 D35 1.59916 -0.00029 0.00000 0.00050 0.00013 1.59929 D36 -1.52785 0.00024 0.00000 0.02674 0.02653 -1.50132 D37 3.12163 0.00015 0.00000 0.00060 0.00053 3.12217 D38 -0.00296 0.00004 0.00000 0.00067 0.00074 -0.00222 D39 1.62031 0.00010 0.00000 0.02714 0.02689 1.64721 D40 -0.01339 0.00001 0.00000 0.00100 0.00089 -0.01249 D41 -3.13798 -0.00010 0.00000 0.00107 0.00111 -3.13688 D42 -0.42011 0.00023 0.00000 0.00621 0.00700 -0.41311 D43 -2.46899 -0.00011 0.00000 -0.00565 -0.00535 -2.47434 D44 0.66049 -0.00014 0.00000 -0.00456 -0.00427 0.65622 D45 -1.50419 0.00033 0.00000 0.02245 0.02275 -1.48144 D46 2.73012 -0.00002 0.00000 0.01058 0.01040 2.74052 D47 -0.42359 -0.00005 0.00000 0.01168 0.01148 -0.41210 D48 1.65357 0.00022 0.00000 0.02252 0.02296 1.67653 D49 -0.39530 -0.00012 0.00000 0.01065 0.01061 -0.38470 D50 2.73418 -0.00015 0.00000 0.01175 0.01169 2.74587 D51 0.21937 -0.00010 0.00000 0.00194 0.00139 0.22077 D52 1.17452 -0.00016 0.00000 0.00956 0.00926 1.18378 D53 -1.94488 -0.00013 0.00000 0.00768 0.00751 -1.93737 D54 -0.97710 0.00009 0.00000 -0.00591 -0.00616 -0.98326 D55 -0.02195 0.00003 0.00000 0.00171 0.00171 -0.02024 D56 -3.14135 0.00005 0.00000 -0.00017 -0.00004 -3.14140 D57 2.15174 0.00006 0.00000 -0.00475 -0.00502 2.14672 D58 3.10689 0.00000 0.00000 0.00286 0.00285 3.10974 D59 -0.01251 0.00002 0.00000 0.00098 0.00110 -0.01141 D60 -0.39114 0.00006 0.00000 0.00708 0.00752 -0.38362 D61 -1.78757 0.00008 0.00000 -0.01366 -0.01321 -1.80078 D62 1.33325 0.00006 0.00000 -0.01191 -0.01157 1.32167 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.177754 0.001800 NO RMS Displacement 0.028883 0.001200 NO Predicted change in Energy=-1.551353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017218 -1.052959 1.157207 2 1 0 -0.010065 -1.476689 1.036827 3 1 0 -1.842290 -1.758863 0.990497 4 6 0 -1.228274 0.216777 1.478056 5 1 0 -2.239248 0.632686 1.606807 6 1 0 -0.406122 0.929765 1.630991 7 6 0 -3.070070 -1.431813 -1.739849 8 1 0 -2.012818 -1.384334 -2.030066 9 1 0 -3.482000 -2.444759 -1.645657 10 6 0 -3.810183 -0.344245 -1.522947 11 1 0 -4.876373 -0.442262 -1.250127 12 6 0 -3.334342 1.021180 -1.634351 13 1 0 -4.124689 1.771919 -1.814639 14 6 0 -2.060181 1.399302 -1.523725 15 1 0 -1.244967 0.693530 -1.315767 16 1 0 -1.754915 2.449506 -1.616745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099271 0.000000 3 H 1.098561 1.854405 0.000000 4 C 1.326544 2.132263 2.125531 0.000000 5 H 2.129999 3.121474 2.501384 1.100739 0.000000 6 H 2.128168 2.510162 3.114728 1.098942 1.857200 7 C 3.570808 4.132261 3.011511 4.057706 4.019022 8 H 3.355553 3.664066 3.048468 3.935224 4.164912 9 H 3.983504 4.493018 3.179373 4.681948 4.646895 10 C 3.935245 4.719721 3.491582 3.998377 3.635601 11 H 4.589257 5.475505 3.994933 4.602818 4.033858 12 C 4.178984 4.942201 4.104227 3.843132 3.443148 13 H 5.144724 5.967784 5.054162 4.652905 4.069280 14 C 3.780046 4.362422 4.042622 3.331835 3.228002 15 H 3.036065 3.430675 3.419047 2.834258 3.087675 16 H 4.528384 5.049847 4.951334 3.852301 3.731849 6 7 8 9 10 6 H 0.000000 7 C 4.902676 0.000000 8 H 4.619508 1.097389 0.000000 9 H 5.620041 1.097551 1.852234 0.000000 10 C 4.812281 1.333273 2.137633 2.129535 0.000000 11 H 5.492398 2.117019 3.113801 2.471986 1.104898 12 C 4.386945 2.469442 2.772996 3.469101 1.450249 13 H 5.139001 3.373680 3.803727 4.268720 2.159201 14 C 3.592855 3.013603 2.829709 4.100395 2.470317 15 H 3.072922 2.833361 2.327517 3.868075 2.774930 16 H 3.831011 4.099930 3.864670 5.190133 3.469577 11 12 13 14 15 11 H 0.000000 12 C 2.160359 0.000000 13 H 2.405473 1.104881 0.000000 14 C 3.375967 1.333679 2.117940 0.000000 15 H 3.805449 2.138770 3.115221 1.098151 0.000000 16 H 4.270858 2.129557 2.472674 1.097619 1.853129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332421 -0.668387 0.105729 2 1 0 -2.908815 -0.877069 1.018209 3 1 0 -1.804180 -1.532829 -0.319169 4 6 0 -2.272982 0.536470 -0.446089 5 1 0 -1.701956 0.736881 -1.365540 6 1 0 -2.787652 1.406960 -0.015929 7 6 0 1.123595 -1.521668 0.385960 8 1 0 0.717706 -1.262477 1.372031 9 1 0 1.153295 -2.595790 0.162359 10 6 0 1.558401 -0.606477 -0.480635 11 1 0 1.976040 -0.917301 -1.455194 12 6 0 1.554259 0.825303 -0.249963 13 1 0 2.281909 1.392638 -0.857761 14 6 0 0.750891 1.460832 0.604087 15 1 0 -0.006996 0.943181 1.207064 16 1 0 0.790201 2.549371 0.739390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1719739 1.9175971 1.4834903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3619545038 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002121 0.002074 -0.002678 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) = 0.765579697371E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305024 0.000285873 0.000717598 2 1 -0.001011462 0.000156610 -0.000197405 3 1 0.000530700 -0.000721404 -0.000160584 4 6 0.000247419 -0.000265904 0.000465925 5 1 0.001951135 0.000061260 -0.000386322 6 1 -0.001003182 0.000147374 0.000489134 7 6 0.000621220 -0.001964842 -0.000324550 8 1 0.000471452 -0.000074997 0.000162655 9 1 0.000003571 -0.000110029 -0.000073995 10 6 -0.001677431 0.001267988 -0.000218094 11 1 0.000011943 0.000206807 0.000134608 12 6 -0.001668288 0.000204240 -0.000422395 13 1 -0.000027670 -0.000082938 -0.000248911 14 6 0.000989991 0.001088451 0.000048984 15 1 0.000196371 -0.000255391 0.000060156 16 1 0.000059208 0.000056900 -0.000046803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964842 RMS 0.000687550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219252 RMS 0.000358661 Search for a saddle point. Step number 68 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00044 0.00204 0.00332 0.01005 Eigenvalues --- 0.01316 0.01433 0.01581 0.01706 0.01810 Eigenvalues --- 0.01903 0.02146 0.02306 0.02382 0.02586 Eigenvalues --- 0.02984 0.03704 0.04107 0.04316 0.04879 Eigenvalues --- 0.05978 0.06397 0.07637 0.08359 0.08584 Eigenvalues --- 0.09172 0.10415 0.11064 0.26417 0.26548 Eigenvalues --- 0.27580 0.30676 0.32843 0.34027 0.35174 Eigenvalues --- 0.35520 0.36568 0.37149 0.41224 0.59730 Eigenvalues --- 0.70881 0.77800 Eigenvectors required to have negative eigenvalues: R9 R4 R5 A12 D4 1 -0.57267 0.49288 -0.20269 0.18743 -0.18576 D3 R8 A10 D10 D7 1 -0.18490 -0.18340 -0.17966 0.16768 0.16675 RFO step: Lambda0=1.789863518D-04 Lambda=-7.94344096D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.02848190 RMS(Int)= 0.00085589 Iteration 2 RMS(Cart)= 0.00075985 RMS(Int)= 0.00050136 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00050136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07732 -0.00083 0.00000 -0.00023 0.00024 2.07757 R2 2.07598 0.00033 0.00000 0.00136 0.00143 2.07741 R3 2.50680 0.00015 0.00000 -0.00076 -0.00074 2.50607 R4 6.92408 -0.00010 0.00000 0.20174 0.20115 7.12523 R5 6.59813 0.00058 0.00000 0.02102 0.02162 6.61975 R6 2.08009 -0.00134 0.00000 -0.00090 -0.00013 2.07997 R7 2.07670 -0.00055 0.00000 -0.00045 0.00000 2.07670 R8 6.29626 0.00026 0.00000 0.00333 0.00312 6.29938 R9 6.50661 0.00054 0.00000 -0.11473 -0.11402 6.39259 R10 5.80698 0.00004 0.00000 0.09969 0.09921 5.90619 R11 2.07377 0.00036 0.00000 -0.00068 -0.00095 2.07281 R12 2.07407 0.00009 0.00000 0.00000 0.00000 2.07407 R13 2.51952 0.00222 0.00000 0.00042 0.00001 2.51953 R14 2.08796 0.00000 0.00000 0.00010 0.00010 2.08805 R15 2.74057 0.00072 0.00000 0.00075 0.00081 2.74139 R16 2.08792 0.00000 0.00000 0.00002 0.00002 2.08794 R17 2.52029 0.00155 0.00000 0.00078 0.00009 2.52038 R18 2.07520 0.00038 0.00000 -0.00001 -0.00040 2.07480 R19 2.07420 0.00007 0.00000 0.00006 0.00006 2.07426 A1 2.00844 -0.00027 0.00000 0.00107 0.00239 2.01083 A2 2.14268 -0.00001 0.00000 -0.00184 -0.00176 2.14092 A3 2.13207 0.00027 0.00000 0.00077 -0.00063 2.13144 A4 1.13862 0.00034 0.00000 -0.05575 -0.05523 1.08339 A5 1.84648 0.00009 0.00000 0.04506 0.04451 1.89098 A6 2.13659 -0.00007 0.00000 0.00078 0.00017 2.13676 A7 2.13606 0.00043 0.00000 -0.00142 -0.00266 2.13340 A8 1.73304 0.00011 0.00000 0.02315 0.02319 1.75623 A9 2.01053 -0.00036 0.00000 0.00064 0.00249 2.01302 A10 1.30980 -0.00024 0.00000 -0.07979 -0.07959 1.23021 A11 1.65280 0.00000 0.00000 0.05272 0.05230 1.70510 A12 1.79737 0.00058 0.00000 0.08076 0.08131 1.87868 A13 1.17282 0.00003 0.00000 -0.04717 -0.04670 1.12612 A14 2.00889 -0.00002 0.00000 0.00010 0.00018 2.00907 A15 2.14425 -0.00010 0.00000 0.00001 -0.00016 2.14409 A16 2.13002 0.00012 0.00000 -0.00011 -0.00002 2.13000 A17 1.87984 -0.00018 0.00000 -0.00004 -0.00090 1.87895 A18 1.01662 -0.00002 0.00000 -0.00111 -0.00050 1.01612 A19 1.90729 0.00004 0.00000 0.01556 0.01521 1.92250 A20 1.82536 -0.00005 0.00000 -0.01302 -0.01325 1.81211 A21 2.09841 0.00004 0.00000 -0.00115 -0.00119 2.09722 A22 2.18141 0.00008 0.00000 0.00267 0.00234 2.18375 A23 2.00326 -0.00012 0.00000 -0.00151 -0.00115 2.00211 A24 1.49654 0.00010 0.00000 0.01908 0.01904 1.51559 A25 2.04629 0.00028 0.00000 0.00446 0.00477 2.05106 A26 1.21328 -0.00036 0.00000 -0.02251 -0.02282 1.19046 A27 2.00156 0.00000 0.00000 0.00011 0.00022 2.00178 A28 2.18222 0.00000 0.00000 0.00026 0.00042 2.18263 A29 2.09936 0.00001 0.00000 -0.00036 -0.00063 2.09873 A30 1.78508 -0.00007 0.00000 0.01522 0.01496 1.80003 A31 0.94707 -0.00001 0.00000 -0.00402 -0.00359 0.94348 A32 1.92463 0.00000 0.00000 -0.01364 -0.01379 1.91084 A33 2.14446 -0.00007 0.00000 0.00079 0.00084 2.14531 A34 2.12933 0.00007 0.00000 0.00031 0.00033 2.12967 A35 2.00922 0.00000 0.00000 -0.00110 -0.00118 2.00804 A36 1.91223 -0.00014 0.00000 0.00522 0.00450 1.91673 D1 1.13950 -0.00031 0.00000 -0.02085 -0.02124 1.11827 D2 -2.00041 -0.00024 0.00000 -0.02064 -0.02109 -2.02150 D3 -2.15180 -0.00015 0.00000 -0.06533 -0.06614 -2.21794 D4 0.98813 -0.00022 0.00000 -0.06553 -0.06629 0.92184 D5 -3.13087 -0.00018 0.00000 -0.00210 -0.00205 -3.13291 D6 0.01449 -0.00017 0.00000 -0.00152 -0.00151 0.01299 D7 1.78880 0.00003 0.00000 0.07821 0.07809 1.86689 D8 0.01252 -0.00011 0.00000 -0.00188 -0.00189 0.01063 D9 -3.12530 -0.00010 0.00000 -0.00131 -0.00135 -3.12665 D10 -1.35099 0.00010 0.00000 0.07843 0.07824 -1.27275 D11 -0.47925 -0.00025 0.00000 -0.02954 -0.03015 -0.50940 D12 1.91378 0.00025 0.00000 0.03029 0.03065 1.94444 D13 -2.37529 0.00027 0.00000 0.02071 0.02130 -2.35399 D14 -0.22235 0.00012 0.00000 0.01966 0.02024 -0.20211 D15 -1.33833 0.00022 0.00000 0.03277 0.03343 -1.30491 D16 1.79974 0.00021 0.00000 0.03223 0.03291 1.83265 D17 0.26091 0.00022 0.00000 0.01052 0.01158 0.27249 D18 1.50073 0.00017 0.00000 0.06263 0.06247 1.56320 D19 -1.63735 0.00019 0.00000 0.06317 0.06298 -1.57437 D20 -0.31663 -0.00006 0.00000 -0.00059 -0.00106 -0.31769 D21 1.38958 -0.00023 0.00000 -0.01194 -0.01237 1.37722 D22 -0.73707 -0.00019 0.00000 -0.00285 -0.00346 -0.74052 D23 -2.60391 -0.00019 0.00000 -0.00953 -0.01032 -2.61423 D24 -0.72636 -0.00013 0.00000 -0.00546 -0.00514 -0.73150 D25 -2.85301 -0.00009 0.00000 0.00363 0.00377 -2.84924 D26 1.56333 -0.00009 0.00000 -0.00305 -0.00309 1.56024 D27 -2.73077 0.00023 0.00000 0.00475 0.00572 -2.72505 D28 1.42577 0.00028 0.00000 0.01384 0.01463 1.44040 D29 -0.44108 0.00028 0.00000 0.00715 0.00777 -0.43331 D30 1.54121 -0.00020 0.00000 -0.02473 -0.02542 1.51580 D31 -2.72374 -0.00010 0.00000 -0.01365 -0.01394 -2.73767 D32 -0.72703 -0.00029 0.00000 -0.02376 -0.02458 -0.75161 D33 1.53050 0.00019 0.00000 -0.00384 -0.00336 1.52714 D34 -1.54880 -0.00018 0.00000 -0.00097 -0.00139 -1.55019 D35 1.59929 -0.00033 0.00000 -0.00120 -0.00166 1.59763 D36 -1.50132 0.00019 0.00000 0.02090 0.02067 -1.48065 D37 3.12217 0.00017 0.00000 0.00076 0.00068 3.12284 D38 -0.00222 0.00004 0.00000 0.00015 0.00018 -0.00204 D39 1.64721 0.00004 0.00000 0.02065 0.02039 1.66759 D40 -0.01249 0.00002 0.00000 0.00051 0.00039 -0.01210 D41 -3.13688 -0.00011 0.00000 -0.00009 -0.00010 -3.13698 D42 -0.41311 0.00031 0.00000 0.00946 0.01029 -0.40282 D43 -2.47434 -0.00005 0.00000 -0.00470 -0.00435 -2.47870 D44 0.65622 -0.00008 0.00000 -0.00407 -0.00375 0.65247 D45 -1.48144 0.00038 0.00000 0.01958 0.01992 -1.46152 D46 2.74052 0.00002 0.00000 0.00542 0.00527 2.74579 D47 -0.41210 0.00000 0.00000 0.00605 0.00587 -0.40623 D48 1.67653 0.00026 0.00000 0.01900 0.01945 1.69598 D49 -0.38470 -0.00010 0.00000 0.00485 0.00480 -0.37990 D50 2.74587 -0.00013 0.00000 0.00547 0.00540 2.75127 D51 0.22077 -0.00011 0.00000 0.00234 0.00169 0.22246 D52 1.18378 -0.00016 0.00000 0.00704 0.00665 1.19044 D53 -1.93737 -0.00011 0.00000 0.00704 0.00682 -1.93055 D54 -0.98326 0.00007 0.00000 -0.00393 -0.00417 -0.98743 D55 -0.02024 0.00003 0.00000 0.00077 0.00080 -0.01944 D56 -3.14140 0.00008 0.00000 0.00077 0.00096 -3.14044 D57 2.14672 0.00004 0.00000 -0.00327 -0.00353 2.14320 D58 3.10974 0.00000 0.00000 0.00143 0.00144 3.11118 D59 -0.01141 0.00005 0.00000 0.00143 0.00160 -0.00981 D60 -0.38362 0.00011 0.00000 0.00720 0.00758 -0.37605 D61 -1.80078 0.00016 0.00000 -0.01115 -0.01066 -1.81144 D62 1.32167 0.00011 0.00000 -0.01114 -0.01080 1.31087 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.182355 0.001800 NO RMS Displacement 0.028528 0.001200 NO Predicted change in Energy=-1.391712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995054 -1.056378 1.182642 2 1 0 0.010707 -1.497619 1.133325 3 1 0 -1.821481 -1.749723 0.970996 4 6 0 -1.202969 0.220578 1.473913 5 1 0 -2.212114 0.656409 1.530061 6 1 0 -0.377577 0.918468 1.672285 7 6 0 -3.084285 -1.432554 -1.755524 8 1 0 -2.025501 -1.384666 -2.038085 9 1 0 -3.498328 -2.445452 -1.670521 10 6 0 -3.824220 -0.345276 -1.536538 11 1 0 -4.892181 -0.444753 -1.271059 12 6 0 -3.348574 1.021659 -1.635137 13 1 0 -4.138735 1.773841 -1.810201 14 6 0 -2.074776 1.399738 -1.519693 15 1 0 -1.258718 0.693479 -1.317905 16 1 0 -1.769948 2.450990 -1.602048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099400 0.000000 3 H 1.099319 1.856561 0.000000 4 C 1.326154 2.131012 2.125457 0.000000 5 H 2.129690 3.120605 2.500924 1.100670 0.000000 6 H 2.126276 2.505738 3.113825 1.098943 1.858610 7 C 3.624805 4.234224 3.021454 4.086741 3.989927 8 H 3.397451 3.770509 3.038003 3.948100 4.114909 9 H 4.041836 4.590562 3.205225 4.718458 4.638924 10 C 3.987955 4.812768 3.503023 4.031620 3.606423 11 H 4.645678 5.561286 4.019820 4.646269 4.030085 12 C 4.218669 5.029504 4.099329 3.861546 3.382813 13 H 5.181697 6.048526 5.051755 4.670841 4.014707 14 C 3.808007 4.447743 4.023282 3.333488 3.142037 15 H 3.063372 3.524326 3.394850 2.832135 3.003539 16 H 4.544952 5.122939 4.926378 3.841580 3.636775 6 7 8 9 10 6 H 0.000000 7 C 4.960186 0.000000 8 H 4.667646 1.096885 0.000000 9 H 5.677094 1.097552 1.851915 0.000000 10 C 4.875750 1.333279 2.137117 2.129530 0.000000 11 H 5.559073 2.116352 3.112815 2.470869 1.104950 12 C 4.447079 2.471336 2.775479 3.470524 1.450680 13 H 5.196699 3.375770 3.807079 4.269902 2.159737 14 C 3.647030 3.016057 2.832678 4.103016 2.471014 15 H 3.125422 2.836233 2.329227 3.872089 2.776438 16 H 3.874090 4.102798 3.868810 5.192988 3.470364 11 12 13 14 15 11 H 0.000000 12 C 2.160009 0.000000 13 H 2.404269 1.104889 0.000000 14 C 3.376645 1.333728 2.117611 0.000000 15 H 3.807862 2.139120 3.115130 1.097939 0.000000 16 H 4.271207 2.129821 2.472450 1.097649 1.852279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364316 -0.679267 0.090863 2 1 0 -3.001925 -0.911348 0.955892 3 1 0 -1.791438 -1.527735 -0.309656 4 6 0 -2.285850 0.535611 -0.435064 5 1 0 -1.652254 0.761846 -1.306183 6 1 0 -2.847116 1.388074 -0.027679 7 6 0 1.149079 -1.521151 0.384963 8 1 0 0.729203 -1.267884 1.366144 9 1 0 1.194211 -2.594588 0.160651 10 6 0 1.582362 -0.599832 -0.475891 11 1 0 2.013946 -0.905794 -1.445962 12 6 0 1.559669 0.832488 -0.246943 13 1 0 2.283891 1.408034 -0.851119 14 6 0 0.744423 1.459744 0.602030 15 1 0 -0.010026 0.934868 1.202681 16 1 0 0.769303 2.548966 0.735484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1867810 1.8855408 1.4607472 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1553120608 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001974 0.001554 -0.002253 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764209043063E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003381 -0.000509952 0.000417218 2 1 -0.001174366 -0.000026064 -0.000266312 3 1 0.001007211 -0.000508965 -0.000055819 4 6 0.000290676 0.000170209 0.000467036 5 1 0.001999329 0.000139175 -0.000236327 6 1 -0.001165839 0.000418602 0.000463480 7 6 0.000487696 -0.001672889 -0.000220932 8 1 0.000809707 -0.000084221 0.000050768 9 1 -0.000015350 -0.000105419 -0.000077083 10 6 -0.001738562 0.001605166 -0.000129220 11 1 -0.000028219 0.000221613 0.000131879 12 6 -0.001520239 -0.000265062 -0.000466064 13 1 -0.000067855 -0.000141081 -0.000215618 14 6 0.000874390 0.001084408 0.000135516 15 1 0.000245876 -0.000404603 0.000093218 16 1 -0.000007836 0.000079084 -0.000091741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999329 RMS 0.000701811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078607 RMS 0.000356789 Search for a saddle point. Step number 69 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00050 0.00204 0.00333 0.01004 Eigenvalues --- 0.01313 0.01430 0.01576 0.01703 0.01804 Eigenvalues --- 0.01900 0.02131 0.02299 0.02372 0.02576 Eigenvalues --- 0.02948 0.03674 0.04075 0.04269 0.04852 Eigenvalues --- 0.05931 0.06386 0.07607 0.08281 0.08580 Eigenvalues --- 0.09149 0.10312 0.11037 0.26099 0.26289 Eigenvalues --- 0.27285 0.30587 0.32836 0.34033 0.35135 Eigenvalues --- 0.35520 0.36572 0.37145 0.41201 0.59787 Eigenvalues --- 0.70893 0.77817 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R8 D3 1 -0.58019 0.47328 -0.20318 -0.19911 -0.19392 D4 A12 A10 D7 D10 1 -0.18918 0.18642 -0.17264 0.16397 0.15888 RFO step: Lambda0=1.133764789D-04 Lambda=-7.02057502D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.02963984 RMS(Int)= 0.00087648 Iteration 2 RMS(Cart)= 0.00074653 RMS(Int)= 0.00055363 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00055363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07757 -0.00084 0.00000 -0.00074 -0.00018 2.07738 R2 2.07741 -0.00014 0.00000 -0.00253 -0.00245 2.07496 R3 2.50607 0.00084 0.00000 0.00056 0.00065 2.50672 R4 7.12523 -0.00024 0.00000 0.19797 0.19725 7.32248 R5 6.61975 0.00069 0.00000 0.04507 0.04575 6.66550 R6 2.07997 -0.00133 0.00000 -0.00062 0.00023 2.08020 R7 2.07670 -0.00048 0.00000 0.00068 0.00132 2.07802 R8 6.29938 0.00019 0.00000 0.01306 0.01290 6.31228 R9 6.39259 0.00054 0.00000 -0.09472 -0.09373 6.29886 R10 5.90619 0.00001 0.00000 0.11273 0.11196 6.01815 R11 2.07281 0.00064 0.00000 0.00235 0.00211 2.07493 R12 2.07407 0.00010 0.00000 0.00009 0.00009 2.07416 R13 2.51953 0.00208 0.00000 0.00066 0.00018 2.51971 R14 2.08805 0.00004 0.00000 0.00000 0.00000 2.08806 R15 2.74139 0.00020 0.00000 -0.00088 -0.00089 2.74050 R16 2.08794 -0.00001 0.00000 0.00004 0.00004 2.08798 R17 2.52038 0.00139 0.00000 -0.00060 -0.00141 2.51897 R18 2.07480 0.00048 0.00000 0.00138 0.00102 2.07582 R19 2.07426 0.00008 0.00000 0.00004 0.00004 2.07430 A1 2.01083 -0.00038 0.00000 -0.00325 -0.00174 2.00908 A2 2.14092 0.00015 0.00000 0.00310 0.00295 2.14387 A3 2.13144 0.00023 0.00000 0.00015 -0.00121 2.13023 A4 1.08339 0.00038 0.00000 -0.05439 -0.05390 1.02950 A5 1.89098 0.00011 0.00000 0.04393 0.04330 1.93428 A6 2.13676 -0.00013 0.00000 -0.00271 -0.00342 2.13334 A7 2.13340 0.00057 0.00000 0.00515 0.00379 2.13719 A8 1.75623 0.00002 0.00000 0.02065 0.02053 1.77676 A9 2.01302 -0.00045 0.00000 -0.00244 -0.00037 2.01265 A10 1.23021 -0.00022 0.00000 -0.07968 -0.07945 1.15076 A11 1.70510 -0.00002 0.00000 0.05332 0.05262 1.75772 A12 1.87868 0.00055 0.00000 0.08290 0.08343 1.96211 A13 1.12612 0.00001 0.00000 -0.05067 -0.04994 1.07618 A14 2.00907 -0.00008 0.00000 -0.00092 -0.00079 2.00829 A15 2.14409 0.00006 0.00000 0.00168 0.00141 2.14550 A16 2.13000 0.00002 0.00000 -0.00077 -0.00063 2.12937 A17 1.87895 -0.00032 0.00000 0.00219 0.00134 1.88028 A18 1.01612 -0.00001 0.00000 -0.00368 -0.00304 1.01307 A19 1.92250 0.00005 0.00000 0.02086 0.02045 1.94295 A20 1.81211 -0.00004 0.00000 -0.01593 -0.01618 1.79593 A21 2.09722 0.00011 0.00000 0.00108 0.00110 2.09831 A22 2.18375 -0.00003 0.00000 -0.00172 -0.00218 2.18157 A23 2.00211 -0.00009 0.00000 0.00063 0.00107 2.00318 A24 1.51559 0.00015 0.00000 0.01932 0.01931 1.53489 A25 2.05106 0.00023 0.00000 0.00926 0.00947 2.06053 A26 1.19046 -0.00032 0.00000 -0.02633 -0.02653 1.16393 A27 2.00178 -0.00010 0.00000 -0.00052 -0.00045 2.00133 A28 2.18263 0.00008 0.00000 0.00071 0.00090 2.18353 A29 2.09873 0.00001 0.00000 -0.00018 -0.00044 2.09829 A30 1.80003 -0.00009 0.00000 0.01911 0.01881 1.81885 A31 0.94348 0.00002 0.00000 -0.00571 -0.00510 0.93838 A32 1.91084 0.00003 0.00000 -0.01394 -0.01413 1.89672 A33 2.14531 -0.00007 0.00000 0.00079 0.00088 2.14619 A34 2.12967 0.00003 0.00000 -0.00088 -0.00089 2.12878 A35 2.00804 0.00004 0.00000 0.00013 0.00005 2.00809 A36 1.91673 -0.00021 0.00000 0.00247 0.00167 1.91840 D1 1.11827 -0.00022 0.00000 -0.02170 -0.02243 1.09584 D2 -2.02150 -0.00018 0.00000 -0.02475 -0.02559 -2.04709 D3 -2.21794 -0.00023 0.00000 -0.06960 -0.07041 -2.28835 D4 0.92184 -0.00028 0.00000 -0.06656 -0.06727 0.85457 D5 -3.13291 -0.00014 0.00000 -0.00045 -0.00036 -3.13328 D6 0.01299 -0.00010 0.00000 -0.00139 -0.00153 0.01146 D7 1.86689 0.00010 0.00000 0.08144 0.08131 1.94820 D8 0.01063 -0.00009 0.00000 -0.00371 -0.00374 0.00689 D9 -3.12665 -0.00005 0.00000 -0.00465 -0.00491 -3.13156 D10 -1.27275 0.00015 0.00000 0.07818 0.07793 -1.19482 D11 -0.50940 -0.00031 0.00000 -0.03558 -0.03630 -0.54570 D12 1.94444 0.00016 0.00000 0.03250 0.03282 1.97725 D13 -2.35399 0.00026 0.00000 0.02256 0.02318 -2.33080 D14 -0.20211 0.00016 0.00000 0.02491 0.02552 -0.17660 D15 -1.30491 0.00029 0.00000 0.03492 0.03549 -1.26941 D16 1.83265 0.00025 0.00000 0.03581 0.03659 1.86925 D17 0.27249 0.00022 0.00000 0.01094 0.01208 0.28457 D18 1.56320 0.00012 0.00000 0.06307 0.06338 1.62657 D19 -1.57437 0.00015 0.00000 0.06219 0.06229 -1.51208 D20 -0.31769 -0.00009 0.00000 -0.00174 -0.00222 -0.31991 D21 1.37722 -0.00026 0.00000 -0.01203 -0.01234 1.36488 D22 -0.74052 -0.00024 0.00000 -0.00047 -0.00097 -0.74149 D23 -2.61423 -0.00027 0.00000 -0.00886 -0.00961 -2.62384 D24 -0.73150 -0.00012 0.00000 -0.00238 -0.00197 -0.73347 D25 -2.84924 -0.00009 0.00000 0.00918 0.00940 -2.83984 D26 1.56024 -0.00013 0.00000 0.00078 0.00076 1.56100 D27 -2.72505 0.00034 0.00000 0.01679 0.01780 -2.70725 D28 1.44040 0.00037 0.00000 0.02835 0.02917 1.46957 D29 -0.43331 0.00033 0.00000 0.01995 0.02053 -0.41278 D30 1.51580 -0.00016 0.00000 -0.02163 -0.02240 1.49339 D31 -2.73767 -0.00014 0.00000 -0.00971 -0.00996 -2.74763 D32 -0.75161 -0.00030 0.00000 -0.02219 -0.02305 -0.77466 D33 1.52714 0.00026 0.00000 0.00905 0.00952 1.53667 D34 -1.55019 -0.00015 0.00000 -0.00002 -0.00051 -1.55070 D35 1.59763 -0.00024 0.00000 0.00114 0.00067 1.59830 D36 -1.48065 0.00011 0.00000 0.02406 0.02368 -1.45697 D37 3.12284 0.00011 0.00000 -0.00023 -0.00040 3.12244 D38 -0.00204 0.00006 0.00000 0.00008 0.00010 -0.00195 D39 1.66759 0.00001 0.00000 0.02529 0.02494 1.69253 D40 -0.01210 0.00002 0.00000 0.00101 0.00086 -0.01124 D41 -3.13698 -0.00004 0.00000 0.00131 0.00135 -3.13563 D42 -0.40282 0.00022 0.00000 0.01038 0.01118 -0.39164 D43 -2.47870 -0.00009 0.00000 -0.00943 -0.00903 -2.48773 D44 0.65247 -0.00011 0.00000 -0.00814 -0.00769 0.64478 D45 -1.46152 0.00026 0.00000 0.02536 0.02552 -1.43600 D46 2.74579 -0.00005 0.00000 0.00555 0.00531 2.75110 D47 -0.40623 -0.00007 0.00000 0.00684 0.00665 -0.39958 D48 1.69598 0.00021 0.00000 0.02565 0.02599 1.72196 D49 -0.37990 -0.00010 0.00000 0.00584 0.00578 -0.37412 D50 2.75127 -0.00012 0.00000 0.00713 0.00712 2.75838 D51 0.22246 -0.00012 0.00000 -0.00012 -0.00083 0.22162 D52 1.19044 -0.00015 0.00000 0.00484 0.00455 1.19499 D53 -1.93055 -0.00010 0.00000 0.00231 0.00210 -1.92845 D54 -0.98743 0.00002 0.00000 -0.00304 -0.00341 -0.99084 D55 -0.01944 -0.00001 0.00000 0.00192 0.00197 -0.01747 D56 -3.14044 0.00004 0.00000 -0.00061 -0.00048 -3.14091 D57 2.14320 0.00000 0.00000 -0.00168 -0.00200 2.14119 D58 3.11118 -0.00003 0.00000 0.00327 0.00338 3.11456 D59 -0.00981 0.00002 0.00000 0.00075 0.00094 -0.00888 D60 -0.37605 0.00010 0.00000 0.00843 0.00884 -0.36721 D61 -1.81144 0.00016 0.00000 -0.01426 -0.01382 -1.82526 D62 1.31087 0.00012 0.00000 -0.01191 -0.01154 1.29933 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.183584 0.001800 NO RMS Displacement 0.029615 0.001200 NO Predicted change in Energy=-1.754923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968556 -1.059906 1.209586 2 1 0 0.029014 -1.521304 1.230473 3 1 0 -1.791565 -1.740599 0.954704 4 6 0 -1.172846 0.223989 1.473167 5 1 0 -2.177282 0.674090 1.456874 6 1 0 -0.352554 0.913457 1.720076 7 6 0 -3.100235 -1.430048 -1.771446 8 1 0 -2.037772 -1.381203 -2.044207 9 1 0 -3.515332 -2.443462 -1.697886 10 6 0 -3.842902 -0.344573 -1.552184 11 1 0 -4.913399 -0.445173 -1.297559 12 6 0 -3.364527 1.021758 -1.638265 13 1 0 -4.152952 1.776378 -1.810790 14 6 0 -2.091384 1.397363 -1.516346 15 1 0 -1.275337 0.688813 -1.319682 16 1 0 -1.786127 2.449159 -1.590004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099304 0.000000 3 H 1.098021 1.854359 0.000000 4 C 1.326497 2.132936 2.123964 0.000000 5 H 2.128124 3.120698 2.496332 1.100795 0.000000 6 H 2.129371 2.512642 3.114572 1.099640 1.859086 7 C 3.683424 4.337286 3.039894 4.120459 3.962486 8 H 3.440003 3.874889 3.030389 3.961901 4.062175 9 H 4.105324 4.689142 3.240621 4.760054 4.632712 10 C 4.049807 4.911172 3.527231 4.074949 3.586976 11 H 4.714388 5.654772 4.061609 4.702812 4.040543 12 C 4.264300 5.119858 4.102233 3.888562 3.333213 13 H 5.225663 6.132930 5.058976 4.698438 3.974411 14 C 3.837919 4.534283 4.005345 3.340316 3.061134 15 H 3.090199 3.617906 3.367695 2.833121 2.919415 16 H 4.562857 5.197539 4.902004 3.835429 3.547864 6 7 8 9 10 6 H 0.000000 7 C 5.023196 0.000000 8 H 4.719667 1.098004 0.000000 9 H 5.740604 1.097599 1.852435 0.000000 10 C 4.947004 1.333374 2.138968 2.129288 0.000000 11 H 5.635007 2.117099 3.114942 2.471439 1.104951 12 C 4.512445 2.469603 2.774759 3.469012 1.450211 13 H 5.258771 3.375045 3.807728 4.269233 2.159037 14 C 3.705688 3.012824 2.828770 4.100307 2.470514 15 H 3.184670 2.832652 2.321898 3.869336 2.777469 16 H 3.920477 4.099763 3.865398 5.190330 3.469394 11 12 13 14 15 11 H 0.000000 12 C 2.160317 0.000000 13 H 2.403533 1.104912 0.000000 14 C 3.377362 1.332980 2.116699 0.000000 15 H 3.810762 2.139406 3.115229 1.098477 0.000000 16 H 4.271125 2.128650 2.470474 1.097672 1.852781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400251 -0.689172 0.077680 2 1 0 -3.094039 -0.948486 0.890013 3 1 0 -1.787570 -1.520632 -0.295075 4 6 0 -2.304521 0.535487 -0.422961 5 1 0 -1.611596 0.782474 -1.241863 6 1 0 -2.908153 1.374888 -0.048469 7 6 0 1.175717 -1.517910 0.383072 8 1 0 0.738913 -1.269406 1.359321 9 1 0 1.237044 -2.590985 0.160650 10 6 0 1.610791 -0.592804 -0.472952 11 1 0 2.059590 -0.893956 -1.436697 12 6 0 1.568056 0.838481 -0.243371 13 1 0 2.290311 1.423165 -0.841137 14 6 0 0.739604 1.455335 0.599240 15 1 0 -0.012149 0.921619 1.196455 16 1 0 0.751274 2.544819 0.732554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2121903 1.8470663 1.4352896 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9256273185 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002012 0.001408 -0.002124 Ang= -0.37 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) = 0.762546880990E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580447 0.000408977 0.000839321 2 1 -0.001002411 0.000232674 -0.000300305 3 1 0.000253596 -0.001058568 -0.000334577 4 6 0.000500740 -0.000043281 0.000439489 5 1 0.002024426 0.000292526 -0.000129053 6 1 -0.001463022 -0.000123351 0.000120221 7 6 0.000871744 -0.001940351 -0.000390690 8 1 0.000033063 -0.000006388 0.000274962 9 1 0.000035663 -0.000110622 -0.000046278 10 6 -0.001422639 0.001145749 -0.000188689 11 1 0.000049609 0.000186824 0.000131664 12 6 -0.002539544 -0.000067897 -0.000561944 13 1 -0.000126804 -0.000070805 -0.000156962 14 6 0.002131656 0.001208277 0.000233631 15 1 -0.000025471 -0.000140278 0.000124704 16 1 0.000098947 0.000086513 -0.000055493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539544 RMS 0.000811352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333098 RMS 0.000397177 Search for a saddle point. Step number 70 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00042 0.00203 0.00336 0.01003 Eigenvalues --- 0.01310 0.01426 0.01569 0.01700 0.01795 Eigenvalues --- 0.01895 0.02113 0.02288 0.02360 0.02562 Eigenvalues --- 0.02904 0.03638 0.04029 0.04218 0.04813 Eigenvalues --- 0.05871 0.06370 0.07558 0.08186 0.08578 Eigenvalues --- 0.09122 0.10202 0.11006 0.25719 0.25969 Eigenvalues --- 0.26945 0.30483 0.32816 0.34028 0.35100 Eigenvalues --- 0.35519 0.36575 0.37140 0.41166 0.59788 Eigenvalues --- 0.70884 0.77820 Eigenvectors required to have negative eigenvalues: R9 R4 D4 A12 D3 1 0.52256 -0.51757 0.19901 -0.19798 0.19603 A10 D10 D7 R5 R8 1 0.18587 -0.17560 -0.17238 0.16862 0.15950 RFO step: Lambda0=2.171578401D-05 Lambda=-6.80655290D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03005729 RMS(Int)= 0.00133400 Iteration 2 RMS(Cart)= 0.00117639 RMS(Int)= 0.00058270 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00058270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07738 -0.00092 0.00000 -0.00086 -0.00034 2.07705 R2 2.07496 0.00074 0.00000 0.00333 0.00344 2.07840 R3 2.50672 0.00029 0.00000 -0.00193 -0.00195 2.50477 R4 7.32248 -0.00007 0.00000 0.21093 0.21029 7.53277 R5 6.66550 0.00046 0.00000 0.04951 0.05015 6.71566 R6 2.08020 -0.00113 0.00000 -0.00135 -0.00033 2.07987 R7 2.07802 -0.00094 0.00000 -0.00121 -0.00065 2.07737 R8 6.31228 0.00011 0.00000 0.02592 0.02552 6.33780 R9 6.29886 0.00073 0.00000 -0.07100 -0.06984 6.22902 R10 6.01815 -0.00020 0.00000 0.10336 0.10269 6.12084 R11 2.07493 -0.00005 0.00000 -0.00179 -0.00202 2.07290 R12 2.07416 0.00009 0.00000 -0.00006 -0.00006 2.07410 R13 2.51971 0.00209 0.00000 0.00102 0.00063 2.52035 R14 2.08806 -0.00003 0.00000 0.00008 0.00008 2.08814 R15 2.74050 0.00076 0.00000 0.00222 0.00229 2.74279 R16 2.08798 0.00007 0.00000 -0.00010 -0.00010 2.08788 R17 2.51897 0.00233 0.00000 0.00169 0.00072 2.51968 R18 2.07582 0.00008 0.00000 -0.00111 -0.00156 2.07426 R19 2.07430 0.00011 0.00000 0.00000 0.00000 2.07430 A1 2.00908 -0.00023 0.00000 0.00239 0.00380 2.01288 A2 2.14387 -0.00011 0.00000 -0.00442 -0.00427 2.13960 A3 2.13023 0.00034 0.00000 0.00203 0.00048 2.13071 A4 1.02950 0.00023 0.00000 -0.05154 -0.05113 0.97836 A5 1.93428 -0.00003 0.00000 0.04120 0.04040 1.97468 A6 2.13334 -0.00007 0.00000 0.00100 0.00007 2.13341 A7 2.13719 0.00038 0.00000 -0.00383 -0.00513 2.13206 A8 1.77676 0.00009 0.00000 0.02285 0.02278 1.79953 A9 2.01265 -0.00032 0.00000 0.00282 0.00506 2.01771 A10 1.15076 -0.00017 0.00000 -0.08154 -0.08117 1.06959 A11 1.75772 -0.00008 0.00000 0.05224 0.05162 1.80934 A12 1.96211 0.00058 0.00000 0.08321 0.08347 2.04557 A13 1.07618 0.00014 0.00000 -0.04570 -0.04514 1.03103 A14 2.00829 0.00000 0.00000 0.00040 0.00051 2.00879 A15 2.14550 -0.00017 0.00000 -0.00051 -0.00072 2.14478 A16 2.12937 0.00018 0.00000 0.00010 0.00022 2.12959 A17 1.88028 -0.00011 0.00000 -0.00235 -0.00304 1.87724 A18 1.01307 -0.00006 0.00000 -0.00063 0.00004 1.01312 A19 1.94295 -0.00001 0.00000 0.01457 0.01421 1.95716 A20 1.79593 0.00004 0.00000 -0.01186 -0.01216 1.78378 A21 2.09831 0.00001 0.00000 -0.00183 -0.00186 2.09645 A22 2.18157 0.00012 0.00000 0.00457 0.00425 2.18582 A23 2.00318 -0.00012 0.00000 -0.00273 -0.00237 2.00081 A24 1.53489 0.00009 0.00000 0.01980 0.01949 1.55439 A25 2.06053 0.00023 0.00000 0.01230 0.01251 2.07304 A26 1.16393 -0.00033 0.00000 -0.03149 -0.03147 1.13246 A27 2.00133 0.00002 0.00000 0.00075 0.00083 2.00216 A28 2.18353 -0.00005 0.00000 -0.00076 -0.00048 2.18306 A29 2.09829 0.00004 0.00000 0.00000 -0.00036 2.09793 A30 1.81885 -0.00020 0.00000 0.02023 0.01987 1.83872 A31 0.93838 0.00008 0.00000 -0.01094 -0.01033 0.92805 A32 1.89672 0.00002 0.00000 -0.01441 -0.01456 1.88215 A33 2.14619 -0.00017 0.00000 0.00013 0.00036 2.14654 A34 2.12878 0.00013 0.00000 0.00181 0.00174 2.13052 A35 2.00809 0.00004 0.00000 -0.00195 -0.00212 2.00598 A36 1.91840 -0.00020 0.00000 0.01297 0.01209 1.93049 D1 1.09584 -0.00031 0.00000 -0.02439 -0.02470 1.07114 D2 -2.04709 -0.00022 0.00000 -0.02249 -0.02285 -2.06994 D3 -2.28835 -0.00021 0.00000 -0.06702 -0.06782 -2.35617 D4 0.85457 -0.00029 0.00000 -0.06889 -0.06966 0.78491 D5 -3.13328 -0.00022 0.00000 -0.00310 -0.00307 -3.13634 D6 0.01146 -0.00021 0.00000 -0.00242 -0.00235 0.00911 D7 1.94820 -0.00007 0.00000 0.07973 0.07946 2.02766 D8 0.00689 -0.00013 0.00000 -0.00107 -0.00109 0.00580 D9 -3.13156 -0.00013 0.00000 -0.00040 -0.00038 -3.13194 D10 -1.19482 0.00002 0.00000 0.08175 0.08143 -1.11338 D11 -0.54570 -0.00028 0.00000 -0.03148 -0.03209 -0.57779 D12 1.97725 0.00028 0.00000 0.03539 0.03568 2.01293 D13 -2.33080 0.00029 0.00000 0.02567 0.02624 -2.30456 D14 -0.17660 0.00017 0.00000 0.02281 0.02333 -0.15327 D15 -1.26941 0.00031 0.00000 0.04058 0.04146 -1.22795 D16 1.86925 0.00031 0.00000 0.03994 0.04077 1.91002 D17 0.28457 0.00035 0.00000 0.01706 0.01844 0.30301 D18 1.62657 0.00020 0.00000 0.06667 0.06653 1.69310 D19 -1.51208 0.00020 0.00000 0.06731 0.06720 -1.44488 D20 -0.31991 -0.00003 0.00000 -0.00019 -0.00065 -0.32056 D21 1.36488 -0.00020 0.00000 -0.02190 -0.02229 1.34259 D22 -0.74149 -0.00011 0.00000 -0.00939 -0.01007 -0.75156 D23 -2.62384 -0.00016 0.00000 -0.01519 -0.01612 -2.63995 D24 -0.73347 -0.00009 0.00000 -0.01547 -0.01478 -0.74825 D25 -2.83984 0.00000 0.00000 -0.00296 -0.00257 -2.84241 D26 1.56100 -0.00005 0.00000 -0.00876 -0.00861 1.55239 D27 -2.70725 0.00022 0.00000 0.00383 0.00496 -2.70229 D28 1.46957 0.00031 0.00000 0.01634 0.01717 1.48674 D29 -0.41278 0.00026 0.00000 0.01054 0.01113 -0.40165 D30 1.49339 -0.00033 0.00000 -0.03784 -0.03874 1.45466 D31 -2.74763 -0.00020 0.00000 -0.02264 -0.02300 -2.77063 D32 -0.77466 -0.00035 0.00000 -0.03808 -0.03925 -0.81390 D33 1.53667 0.00021 0.00000 0.00120 0.00170 1.53837 D34 -1.55070 -0.00014 0.00000 -0.00109 -0.00164 -1.55234 D35 1.59830 -0.00028 0.00000 -0.00137 -0.00192 1.59638 D36 -1.45697 0.00012 0.00000 0.01992 0.01962 -1.43735 D37 3.12244 0.00018 0.00000 0.00056 0.00040 3.12284 D38 -0.00195 0.00006 0.00000 -0.00057 -0.00063 -0.00258 D39 1.69253 -0.00002 0.00000 0.01962 0.01932 1.71186 D40 -0.01124 0.00003 0.00000 0.00026 0.00010 -0.01113 D41 -3.13563 -0.00009 0.00000 -0.00087 -0.00093 -3.13655 D42 -0.39164 0.00030 0.00000 0.01654 0.01728 -0.37437 D43 -2.48773 -0.00002 0.00000 -0.00755 -0.00716 -2.49489 D44 0.64478 -0.00004 0.00000 -0.00763 -0.00723 0.63755 D45 -1.43600 0.00036 0.00000 0.02599 0.02620 -1.40980 D46 2.75110 0.00005 0.00000 0.00191 0.00177 2.75287 D47 -0.39958 0.00002 0.00000 0.00183 0.00170 -0.39788 D48 1.72196 0.00025 0.00000 0.02492 0.02522 1.74719 D49 -0.37412 -0.00007 0.00000 0.00084 0.00079 -0.37333 D50 2.75838 -0.00009 0.00000 0.00076 0.00072 2.75910 D51 0.22162 -0.00011 0.00000 0.00111 0.00023 0.22185 D52 1.19499 -0.00011 0.00000 0.00036 -0.00017 1.19482 D53 -1.92845 -0.00004 0.00000 0.00123 0.00085 -1.92760 D54 -0.99084 0.00003 0.00000 0.00117 0.00090 -0.98994 D55 -0.01747 0.00002 0.00000 0.00041 0.00050 -0.01697 D56 -3.14091 0.00009 0.00000 0.00128 0.00152 -3.13939 D57 2.14119 0.00000 0.00000 0.00108 0.00083 2.14202 D58 3.11456 0.00000 0.00000 0.00033 0.00043 3.11499 D59 -0.00888 0.00007 0.00000 0.00120 0.00145 -0.00743 D60 -0.36721 0.00017 0.00000 0.00819 0.00848 -0.35873 D61 -1.82526 0.00026 0.00000 -0.01283 -0.01236 -1.83762 D62 1.29933 0.00020 0.00000 -0.01361 -0.01327 1.28606 Item Value Threshold Converged? Maximum Force 0.002333 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.190881 0.001800 NO RMS Displacement 0.030458 0.001200 NO Predicted change in Energy=-1.831381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945390 -1.064092 1.241490 2 1 0 0.041446 -1.539625 1.331483 3 1 0 -1.765054 -1.733972 0.943052 4 6 0 -1.140065 0.226136 1.474466 5 1 0 -2.131838 0.695340 1.387281 6 1 0 -0.320136 0.898630 1.764161 7 6 0 -3.116034 -1.431493 -1.790952 8 1 0 -2.052872 -1.382350 -2.056532 9 1 0 -3.532995 -2.444621 -1.724884 10 6 0 -3.858419 -0.345591 -1.570812 11 1 0 -4.930446 -0.447706 -1.323132 12 6 0 -3.382260 1.023502 -1.644889 13 1 0 -4.170789 1.778208 -1.816223 14 6 0 -2.110089 1.400551 -1.513496 15 1 0 -1.294142 0.692826 -1.318071 16 1 0 -1.804671 2.452997 -1.576431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099125 0.000000 3 H 1.099843 1.857981 0.000000 4 C 1.325468 2.129395 2.124862 0.000000 5 H 2.127091 3.117907 2.496683 1.100621 0.000000 6 H 2.125184 2.502607 3.113295 1.099298 1.861620 7 C 3.747317 4.441957 3.064543 4.161147 3.948826 8 H 3.493530 3.986169 3.033806 3.986024 4.022795 9 H 4.171443 4.789262 3.278494 4.805715 4.637690 10 C 4.112302 5.005795 3.553772 4.121898 3.579795 11 H 4.778900 5.740991 4.099973 4.758950 4.060185 12 C 4.315967 5.210583 4.112962 3.923469 3.296256 13 H 5.275555 6.217636 5.073122 4.735277 3.948717 14 C 3.875685 4.622514 3.997363 3.353821 2.985348 15 H 3.124058 3.713188 3.350192 2.835455 2.832079 16 H 4.587915 5.273059 4.886725 3.835178 3.461212 6 7 8 9 10 6 H 0.000000 7 C 5.087765 0.000000 8 H 4.775242 1.096933 0.000000 9 H 5.802864 1.097565 1.851803 0.000000 10 C 5.018922 1.333709 2.137942 2.129687 0.000000 11 H 5.709550 2.116313 3.113177 2.470211 1.104995 12 C 4.584083 2.473704 2.779361 3.472319 1.451424 13 H 5.331073 3.378657 3.812145 4.271698 2.160630 14 C 3.768141 3.018175 2.835965 4.105447 2.471630 15 H 3.239011 2.838246 2.329668 3.875762 2.778076 16 H 3.972336 4.105479 3.873240 5.195749 3.471312 11 12 13 14 15 11 H 0.000000 12 C 2.159829 0.000000 13 H 2.403104 1.104860 0.000000 14 C 3.377382 1.333360 2.116779 0.000000 15 H 3.810977 2.139251 3.114693 1.097650 0.000000 16 H 4.271851 2.130006 2.472115 1.097672 1.850836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438822 -0.698365 0.062520 2 1 0 -3.183697 -0.978732 0.820564 3 1 0 -1.788069 -1.515192 -0.282396 4 6 0 -2.327440 0.536321 -0.406532 5 1 0 -1.582509 0.809594 -1.169268 6 1 0 -2.971255 1.355612 -0.056219 7 6 0 1.203448 -1.519216 0.382607 8 1 0 0.755413 -1.276188 1.353928 9 1 0 1.277165 -2.591258 0.159130 10 6 0 1.637638 -0.588147 -0.467905 11 1 0 2.098003 -0.885174 -1.427516 12 6 0 1.580449 0.844451 -0.242022 13 1 0 2.302043 1.434766 -0.834933 14 6 0 0.739250 1.455642 0.592651 15 1 0 -0.011766 0.917029 1.184855 16 1 0 0.737536 2.545433 0.723942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2265200 1.8059150 1.4060486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6365496845 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001643 0.000898 -0.001703 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760908815541E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159882 -0.001582308 0.000067001 2 1 -0.001045474 -0.000310246 -0.000391753 3 1 0.001319434 -0.000423378 0.000092670 4 6 0.000243228 0.000965102 0.000527160 5 1 0.002033325 0.000541676 0.000039127 6 1 -0.001570479 0.000550634 0.000142176 7 6 0.000270330 -0.000913823 -0.000153302 8 1 0.000753494 -0.000022761 0.000086493 9 1 -0.000025378 -0.000087390 -0.000056350 10 6 -0.001272239 0.001706927 -0.000138392 11 1 -0.000021440 0.000192991 0.000128932 12 6 -0.001914137 -0.001152428 -0.000571785 13 1 -0.000172521 -0.000203548 -0.000140888 14 6 0.001325327 0.001212083 0.000325471 15 1 0.000346581 -0.000618487 0.000179278 16 1 -0.000110170 0.000144955 -0.000135838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033325 RMS 0.000787207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012792 RMS 0.000384784 Search for a saddle point. Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00032 0.00052 0.00203 0.00342 0.01001 Eigenvalues --- 0.01310 0.01423 0.01560 0.01697 0.01785 Eigenvalues --- 0.01889 0.02093 0.02275 0.02348 0.02547 Eigenvalues --- 0.02856 0.03601 0.03986 0.04166 0.04761 Eigenvalues --- 0.05806 0.06351 0.07499 0.08100 0.08575 Eigenvalues --- 0.09100 0.10098 0.10984 0.25262 0.25625 Eigenvalues --- 0.26596 0.30374 0.32789 0.34019 0.35060 Eigenvalues --- 0.35516 0.36575 0.37133 0.41138 0.59793 Eigenvalues --- 0.70879 0.77830 Eigenvectors required to have negative eigenvalues: R4 R9 D3 A12 D4 1 0.50979 -0.49985 -0.21843 0.20647 -0.20539 D7 A10 D10 R8 D19 1 0.18726 -0.18645 0.17328 -0.15171 0.14575 RFO step: Lambda0=4.809812317D-05 Lambda=-5.72715745D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.03093674 RMS(Int)= 0.00031295 Iteration 2 RMS(Cart)= 0.00031573 RMS(Int)= 0.00013054 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 -0.00061 0.00000 -0.00497 -0.00509 2.07196 R2 2.07840 -0.00043 0.00000 -0.00012 -0.00018 2.07822 R3 2.50477 0.00201 0.00000 -0.00193 -0.00196 2.50281 R4 7.53277 -0.00031 0.00000 -0.02288 -0.02277 7.51000 R5 6.71566 0.00079 0.00000 0.15462 0.15447 6.87012 R6 2.07987 -0.00115 0.00000 -0.00665 -0.00678 2.07309 R7 2.07737 -0.00061 0.00000 0.00006 -0.00008 2.07729 R8 6.33780 0.00003 0.00000 0.11447 0.11455 6.45235 R9 6.22902 0.00060 0.00000 0.19170 0.19155 6.42057 R10 6.12084 -0.00022 0.00000 0.08433 0.08452 6.20537 R11 2.07290 0.00059 0.00000 0.00569 0.00580 2.07870 R12 2.07410 0.00009 0.00000 0.00002 0.00002 2.07412 R13 2.52035 0.00128 0.00000 0.00441 0.00447 2.52482 R14 2.08814 0.00003 0.00000 0.00005 0.00005 2.08819 R15 2.74279 -0.00058 0.00000 0.00185 0.00179 2.74459 R16 2.08788 0.00001 0.00000 -0.00029 -0.00029 2.08759 R17 2.51968 0.00163 0.00000 0.00136 0.00140 2.52109 R18 2.07426 0.00058 0.00000 0.00046 0.00055 2.07481 R19 2.07430 0.00012 0.00000 -0.00004 -0.00004 2.07426 A1 2.01288 -0.00047 0.00000 -0.00803 -0.00798 2.00490 A2 2.13960 0.00036 0.00000 0.00036 0.00032 2.13992 A3 2.13071 0.00012 0.00000 0.00767 0.00765 2.13836 A4 0.97836 0.00028 0.00000 0.00844 0.00824 0.98660 A5 1.97468 0.00008 0.00000 0.00212 0.00194 1.97662 A6 2.13341 -0.00017 0.00000 -0.00828 -0.00834 2.12507 A7 2.13206 0.00070 0.00000 0.01024 0.01030 2.14236 A8 1.79953 -0.00011 0.00000 -0.01165 -0.01165 1.78788 A9 2.01771 -0.00053 0.00000 -0.00194 -0.00195 2.01576 A10 1.06959 -0.00015 0.00000 0.00153 0.00164 1.07124 A11 1.80934 -0.00012 0.00000 0.01071 0.01059 1.81993 A12 2.04557 0.00047 0.00000 -0.00547 -0.00558 2.03999 A13 1.03103 0.00008 0.00000 -0.00950 -0.00934 1.02170 A14 2.00879 -0.00012 0.00000 -0.00253 -0.00263 2.00617 A15 2.14478 0.00019 0.00000 0.00507 0.00527 2.15005 A16 2.12959 -0.00007 0.00000 -0.00255 -0.00265 2.12694 A17 1.87724 -0.00030 0.00000 0.04593 0.04619 1.92343 A18 1.01312 -0.00006 0.00000 -0.02018 -0.02027 0.99285 A19 1.95716 0.00002 0.00000 0.03356 0.03357 1.99073 A20 1.78378 0.00009 0.00000 -0.01028 -0.01012 1.77366 A21 2.09645 0.00014 0.00000 0.00164 0.00184 2.09829 A22 2.18582 -0.00007 0.00000 0.00168 0.00151 2.18733 A23 2.00081 -0.00006 0.00000 -0.00332 -0.00335 1.99747 A24 1.55439 0.00020 0.00000 0.00764 0.00757 1.56196 A25 2.07304 0.00013 0.00000 0.02049 0.02035 2.09339 A26 1.13246 -0.00023 0.00000 -0.02489 -0.02486 1.10760 A27 2.00216 -0.00020 0.00000 0.00148 0.00145 2.00360 A28 2.18306 0.00017 0.00000 -0.00386 -0.00401 2.17905 A29 2.09793 0.00003 0.00000 0.00241 0.00259 2.10052 A30 1.83872 -0.00020 0.00000 0.03071 0.03064 1.86936 A31 0.92805 0.00012 0.00000 -0.02470 -0.02462 0.90343 A32 1.88215 0.00009 0.00000 -0.01539 -0.01548 1.86667 A33 2.14654 -0.00012 0.00000 0.00003 0.00044 2.14698 A34 2.13052 -0.00002 0.00000 0.00494 0.00494 2.13546 A35 2.00598 0.00013 0.00000 -0.00498 -0.00538 2.00060 A36 1.93049 -0.00037 0.00000 0.02855 0.02847 1.95897 D1 1.07114 -0.00017 0.00000 -0.00246 -0.00249 1.06865 D2 -2.06994 -0.00010 0.00000 -0.00514 -0.00511 -2.07505 D3 -2.35617 -0.00029 0.00000 0.02012 0.02011 -2.33605 D4 0.78491 -0.00035 0.00000 0.02279 0.02274 0.80765 D5 -3.13634 -0.00015 0.00000 0.00157 0.00155 -3.13479 D6 0.00911 -0.00007 0.00000 -0.00409 -0.00416 0.00495 D7 2.02766 0.00008 0.00000 0.00623 0.00598 2.03364 D8 0.00580 -0.00009 0.00000 -0.00128 -0.00127 0.00453 D9 -3.13194 -0.00001 0.00000 -0.00694 -0.00698 -3.13892 D10 -1.11338 0.00014 0.00000 0.00337 0.00316 -1.11022 D11 -0.57779 -0.00036 0.00000 -0.00377 -0.00408 -0.58187 D12 2.01293 0.00008 0.00000 -0.00658 -0.00631 2.00662 D13 -2.30456 0.00022 0.00000 -0.02526 -0.02549 -2.33005 D14 -0.15327 0.00021 0.00000 -0.01807 -0.01817 -0.17144 D15 -1.22795 0.00044 0.00000 0.00123 0.00116 -1.22679 D16 1.91002 0.00037 0.00000 0.00657 0.00650 1.91652 D17 0.30301 0.00030 0.00000 -0.00833 -0.00826 0.29475 D18 1.69310 0.00003 0.00000 0.00764 0.00770 1.70080 D19 -1.44488 0.00010 0.00000 0.00234 0.00234 -1.44253 D20 -0.32056 -0.00013 0.00000 0.00840 0.00842 -0.31214 D21 1.34259 -0.00023 0.00000 -0.01750 -0.01759 1.32500 D22 -0.75156 -0.00021 0.00000 0.00131 0.00141 -0.75015 D23 -2.63995 -0.00033 0.00000 -0.00067 -0.00084 -2.64079 D24 -0.74825 -0.00010 0.00000 -0.01377 -0.01382 -0.76207 D25 -2.84241 -0.00008 0.00000 0.00503 0.00518 -2.83722 D26 1.55239 -0.00020 0.00000 0.00306 0.00294 1.55532 D27 -2.70229 0.00046 0.00000 -0.00635 -0.00649 -2.70878 D28 1.48674 0.00048 0.00000 0.01245 0.01251 1.49925 D29 -0.40165 0.00036 0.00000 0.01048 0.01027 -0.39138 D30 1.45466 -0.00020 0.00000 -0.00260 -0.00280 1.45185 D31 -2.77063 -0.00027 0.00000 0.00940 0.00955 -2.76108 D32 -0.81390 -0.00036 0.00000 -0.00358 -0.00368 -0.81758 D33 1.53837 0.00032 0.00000 0.02030 0.02043 1.55880 D34 -1.55234 0.00000 0.00000 0.00920 0.00916 -1.54318 D35 1.59638 -0.00003 0.00000 0.01060 0.01058 1.60696 D36 -1.43735 0.00000 0.00000 0.03140 0.03150 -1.40585 D37 3.12284 0.00008 0.00000 -0.00065 -0.00071 3.12214 D38 -0.00258 0.00013 0.00000 -0.00056 -0.00068 -0.00326 D39 1.71186 -0.00003 0.00000 0.03290 0.03301 1.74487 D40 -0.01113 0.00004 0.00000 0.00085 0.00080 -0.01033 D41 -3.13655 0.00010 0.00000 0.00093 0.00083 -3.13573 D42 -0.37437 0.00008 0.00000 0.01524 0.01504 -0.35933 D43 -2.49489 -0.00012 0.00000 -0.01239 -0.01254 -2.50742 D44 0.63755 -0.00013 0.00000 -0.00907 -0.00920 0.62835 D45 -1.40980 0.00008 0.00000 0.04759 0.04753 -1.36227 D46 2.75287 -0.00012 0.00000 0.01996 0.01996 2.77282 D47 -0.39788 -0.00012 0.00000 0.02328 0.02329 -0.37459 D48 1.74719 0.00013 0.00000 0.04763 0.04752 1.79470 D49 -0.37333 -0.00007 0.00000 0.02000 0.01994 -0.35339 D50 2.75910 -0.00008 0.00000 0.02332 0.02328 2.78238 D51 0.22185 -0.00012 0.00000 -0.00150 -0.00134 0.22051 D52 1.19482 -0.00008 0.00000 -0.01270 -0.01280 1.18202 D53 -1.92760 -0.00004 0.00000 -0.01222 -0.01235 -1.93995 D54 -0.98994 -0.00007 0.00000 0.00759 0.00772 -0.98223 D55 -0.01697 -0.00003 0.00000 -0.00361 -0.00375 -0.02072 D56 -3.13939 0.00001 0.00000 -0.00314 -0.00330 3.14049 D57 2.14202 -0.00007 0.00000 0.01107 0.01122 2.15324 D58 3.11499 -0.00004 0.00000 -0.00013 -0.00025 3.11475 D59 -0.00743 0.00000 0.00000 0.00035 0.00020 -0.00723 D60 -0.35873 0.00012 0.00000 0.00171 0.00159 -0.35715 D61 -1.83762 0.00023 0.00000 -0.02475 -0.02491 -1.86253 D62 1.28606 0.00019 0.00000 -0.02510 -0.02522 1.26084 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.150842 0.001800 NO RMS Displacement 0.030977 0.001200 NO Predicted change in Energy=-2.005550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917465 -1.068208 1.264928 2 1 0 0.064220 -1.551076 1.337719 3 1 0 -1.741437 -1.736670 0.975661 4 6 0 -1.098639 0.220884 1.508931 5 1 0 -2.088516 0.688419 1.437964 6 1 0 -0.277436 0.892922 1.795906 7 6 0 -3.128927 -1.428788 -1.794716 8 1 0 -2.053354 -1.385558 -2.021169 9 1 0 -3.549710 -2.440910 -1.737957 10 6 0 -3.881797 -0.340560 -1.610201 11 1 0 -4.962599 -0.440516 -1.402954 12 6 0 -3.406464 1.030300 -1.674906 13 1 0 -4.191666 1.784645 -1.861437 14 6 0 -2.135108 1.404390 -1.521485 15 1 0 -1.324156 0.695018 -1.310241 16 1 0 -1.820703 2.454448 -1.579532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096433 0.000000 3 H 1.099748 1.850926 0.000000 4 C 1.324433 2.126358 2.128282 0.000000 5 H 2.118264 3.107999 2.493039 1.097033 0.000000 6 H 2.130166 2.509938 3.119431 1.099256 1.857405 7 C 3.792361 4.474740 3.113665 4.213974 4.001905 8 H 3.491330 3.974122 3.033407 3.994213 4.033388 9 H 4.222599 4.828258 3.336095 4.861603 4.691936 10 C 4.193221 5.072143 3.635512 4.217840 3.683201 11 H 4.886174 5.832113 4.208766 4.883309 4.195910 12 C 4.386511 5.271153 4.177792 4.014726 3.397621 13 H 5.351011 6.282850 5.143190 4.834412 4.063373 14 C 3.919246 4.663354 4.031993 3.414436 3.045180 15 H 3.147358 3.739548 3.363417 2.867646 2.852529 16 H 4.616914 5.301652 4.909253 3.879276 3.506546 6 7 8 9 10 6 H 0.000000 7 C 5.139446 0.000000 8 H 4.787004 1.100003 0.000000 9 H 5.857508 1.097575 1.852851 0.000000 10 C 5.110231 1.336076 2.145721 2.130276 0.000000 11 H 5.827651 2.119555 3.120737 2.471854 1.105022 12 C 4.675064 2.477599 2.790551 3.474737 1.452373 13 H 5.430702 3.385265 3.827280 4.275824 2.162322 14 C 3.836356 3.014835 2.835520 4.102961 2.470556 15 H 3.283739 2.828863 2.316450 3.869118 2.775594 16 H 4.026613 4.103326 3.872314 5.194141 3.472913 11 12 13 14 15 11 H 0.000000 12 C 2.158429 0.000000 13 H 2.399142 1.104704 0.000000 14 C 3.378229 1.334101 2.118865 0.000000 15 H 3.812649 2.140420 3.116683 1.097941 0.000000 16 H 4.275922 2.133525 2.479833 1.097653 1.847883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478421 -0.696611 0.060578 2 1 0 -3.210067 -0.987006 0.823815 3 1 0 -1.831176 -1.512081 -0.293720 4 6 0 -2.382317 0.540757 -0.401816 5 1 0 -1.649016 0.814601 -1.170425 6 1 0 -3.025596 1.359181 -0.048633 7 6 0 1.209924 -1.520961 0.374519 8 1 0 0.720514 -1.282834 1.330437 9 1 0 1.293588 -2.592396 0.151586 10 6 0 1.681186 -0.588376 -0.458126 11 1 0 2.181118 -0.883571 -1.398340 12 6 0 1.617386 0.845463 -0.235816 13 1 0 2.350483 1.436899 -0.813002 14 6 0 0.757150 1.452334 0.583651 15 1 0 -0.005056 0.910342 1.158770 16 1 0 0.745765 2.541229 0.721569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2482523 1.7440542 1.3658737 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1536483496 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000847 0.000569 0.000505 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.759402847216E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064306 -0.002699518 -0.000067284 2 1 0.000976730 -0.001014205 -0.000199311 3 1 0.000744846 0.000218099 -0.000027254 4 6 0.000419690 0.001173535 0.000903756 5 1 -0.000332027 0.002204915 -0.000081006 6 1 -0.001161710 -0.000101724 -0.000148810 7 6 -0.000117404 0.001684367 -0.000140307 8 1 -0.001548711 0.000415513 0.000654195 9 1 -0.000003288 -0.000045154 -0.000013691 10 6 0.000929133 0.000220554 -0.000653101 11 1 0.000159402 -0.000243906 0.000116696 12 6 -0.000452673 -0.002158728 -0.000642943 13 1 -0.000018899 -0.000239922 -0.000077100 14 6 0.000877164 0.001093060 0.000468856 15 1 0.000094544 -0.000749546 0.000095443 16 1 -0.000631103 0.000242661 -0.000188140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699518 RMS 0.000848525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173604 RMS 0.000507888 Search for a saddle point. Step number 72 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00119 0.00018 0.00202 0.00338 0.01003 Eigenvalues --- 0.01310 0.01422 0.01557 0.01697 0.01782 Eigenvalues --- 0.01890 0.02089 0.02267 0.02346 0.02539 Eigenvalues --- 0.02841 0.03595 0.03972 0.04157 0.04718 Eigenvalues --- 0.05863 0.06342 0.07454 0.08059 0.08573 Eigenvalues --- 0.09067 0.10112 0.10940 0.24999 0.25617 Eigenvalues --- 0.26540 0.30353 0.32788 0.34021 0.35098 Eigenvalues --- 0.35516 0.36568 0.37138 0.41139 0.59445 Eigenvalues --- 0.70855 0.77864 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R8 D7 1 0.46884 0.35271 0.34562 0.20979 0.19229 A10 D10 A12 D19 D18 1 -0.18018 0.17914 0.17861 0.15710 0.15347 RFO step: Lambda0=4.207581516D-04 Lambda=-2.34436263D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.02700717 RMS(Int)= 0.00106408 Iteration 2 RMS(Cart)= 0.00087723 RMS(Int)= 0.00057792 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00057792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07196 0.00092 0.00000 -0.00153 -0.00098 2.07098 R2 2.07822 -0.00039 0.00000 0.00360 0.00367 2.08189 R3 2.50281 0.00317 0.00000 -0.00135 -0.00125 2.50156 R4 7.51000 0.00032 0.00000 -0.20423 -0.20497 7.30504 R5 6.87012 0.00059 0.00000 -0.01029 -0.00958 6.86054 R6 2.07309 0.00102 0.00000 -0.00212 -0.00120 2.07189 R7 2.07729 -0.00078 0.00000 -0.00236 -0.00175 2.07555 R8 6.45235 0.00022 0.00000 0.01658 0.01629 6.46864 R9 6.42057 -0.00006 0.00000 0.13134 0.13245 6.55302 R10 6.20537 -0.00024 0.00000 -0.08296 -0.08373 6.12163 R11 2.07870 -0.00136 0.00000 -0.00192 -0.00218 2.07653 R12 2.07412 0.00004 0.00000 -0.00007 -0.00007 2.07404 R13 2.52482 -0.00236 0.00000 0.00172 0.00121 2.52603 R14 2.08819 -0.00011 0.00000 0.00001 0.00001 2.08820 R15 2.74459 -0.00153 0.00000 0.00152 0.00152 2.74610 R16 2.08759 -0.00014 0.00000 -0.00008 -0.00008 2.08751 R17 2.52109 0.00045 0.00000 0.00242 0.00147 2.52256 R18 2.07481 0.00042 0.00000 -0.00117 -0.00153 2.07328 R19 2.07426 0.00006 0.00000 -0.00005 -0.00005 2.07421 A1 2.00490 -0.00020 0.00000 -0.00005 0.00152 2.00642 A2 2.13992 0.00073 0.00000 -0.00406 -0.00419 2.13573 A3 2.13836 -0.00053 0.00000 0.00412 0.00267 2.14104 A4 0.98660 -0.00041 0.00000 0.05318 0.05364 1.04024 A5 1.97662 0.00023 0.00000 -0.03829 -0.03900 1.93762 A6 2.12507 0.00021 0.00000 0.00377 0.00309 2.12816 A7 2.14236 0.00023 0.00000 -0.00051 -0.00178 2.14058 A8 1.78788 -0.00022 0.00000 -0.02170 -0.02171 1.76616 A9 2.01576 -0.00045 0.00000 -0.00326 -0.00131 2.01444 A10 1.07124 0.00001 0.00000 0.07656 0.07679 1.14803 A11 1.81993 -0.00001 0.00000 -0.04524 -0.04598 1.77395 A12 2.03999 -0.00021 0.00000 -0.08356 -0.08301 1.95698 A13 1.02170 0.00004 0.00000 0.04418 0.04485 1.06655 A14 2.00617 -0.00008 0.00000 0.00048 0.00063 2.00680 A15 2.15005 0.00013 0.00000 -0.00078 -0.00110 2.14895 A16 2.12694 -0.00005 0.00000 0.00032 0.00048 2.12741 A17 1.92343 0.00074 0.00000 0.01737 0.01657 1.94001 A18 0.99285 -0.00037 0.00000 -0.00466 -0.00403 0.98883 A19 1.99073 0.00008 0.00000 -0.00875 -0.00918 1.98154 A20 1.77366 0.00025 0.00000 0.01269 0.01240 1.78606 A21 2.09829 -0.00017 0.00000 -0.00168 -0.00171 2.09658 A22 2.18733 0.00003 0.00000 0.00438 0.00395 2.19128 A23 1.99747 0.00014 0.00000 -0.00268 -0.00223 1.99524 A24 1.56196 0.00021 0.00000 -0.01567 -0.01571 1.54625 A25 2.09339 -0.00015 0.00000 -0.00581 -0.00557 2.08782 A26 1.10760 0.00005 0.00000 0.02052 0.02035 1.12795 A27 2.00360 -0.00022 0.00000 0.00035 0.00047 2.00408 A28 2.17905 0.00033 0.00000 -0.00050 -0.00026 2.17878 A29 2.10052 -0.00011 0.00000 0.00015 -0.00022 2.10030 A30 1.86936 -0.00008 0.00000 -0.01069 -0.01100 1.85837 A31 0.90343 -0.00002 0.00000 -0.00231 -0.00171 0.90172 A32 1.86667 0.00029 0.00000 0.01121 0.01107 1.87774 A33 2.14698 -0.00020 0.00000 -0.00121 -0.00115 2.14583 A34 2.13546 -0.00024 0.00000 0.00104 0.00096 2.13641 A35 2.00060 0.00044 0.00000 0.00013 0.00016 2.00075 A36 1.95897 -0.00014 0.00000 0.00875 0.00804 1.96700 D1 1.06865 -0.00021 0.00000 0.02226 0.02147 1.09012 D2 -2.07505 0.00008 0.00000 0.02755 0.02665 -2.04841 D3 -2.33605 0.00014 0.00000 0.07962 0.07888 -2.25717 D4 0.80765 -0.00016 0.00000 0.07434 0.07369 0.88134 D5 -3.13479 -0.00036 0.00000 -0.00280 -0.00267 -3.13747 D6 0.00495 -0.00017 0.00000 -0.00240 -0.00250 0.00245 D7 2.03364 -0.00022 0.00000 -0.08012 -0.08026 1.95338 D8 0.00453 -0.00004 0.00000 0.00289 0.00290 0.00743 D9 -3.13892 0.00015 0.00000 0.00329 0.00307 -3.13584 D10 -1.11022 0.00009 0.00000 -0.07443 -0.07469 -1.18491 D11 -0.58187 -0.00029 0.00000 0.03922 0.03849 -0.54338 D12 2.00662 0.00008 0.00000 -0.03431 -0.03404 1.97258 D13 -2.33005 -0.00025 0.00000 -0.03280 -0.03211 -2.36216 D14 -0.17144 0.00014 0.00000 -0.03230 -0.03155 -0.20299 D15 -1.22679 0.00055 0.00000 -0.03578 -0.03506 -1.26186 D16 1.91652 0.00038 0.00000 -0.03615 -0.03522 1.88130 D17 0.29475 0.00015 0.00000 -0.01687 -0.01539 0.27936 D18 1.70080 -0.00023 0.00000 -0.06078 -0.06043 1.64037 D19 -1.44253 -0.00005 0.00000 -0.06040 -0.06026 -1.50280 D20 -0.31214 -0.00007 0.00000 0.00592 0.00554 -0.30660 D21 1.32500 -0.00001 0.00000 0.00804 0.00777 1.33277 D22 -0.75015 0.00018 0.00000 0.00159 0.00099 -0.74916 D23 -2.64079 -0.00017 0.00000 0.00974 0.00898 -2.63181 D24 -0.76207 -0.00036 0.00000 -0.00286 -0.00213 -0.76420 D25 -2.83722 -0.00017 0.00000 -0.00931 -0.00891 -2.84613 D26 1.55532 -0.00052 0.00000 -0.00116 -0.00092 1.55440 D27 -2.70878 0.00014 0.00000 -0.02558 -0.02455 -2.73333 D28 1.49925 0.00034 0.00000 -0.03204 -0.03133 1.46792 D29 -0.39138 -0.00001 0.00000 -0.02389 -0.02334 -0.41473 D30 1.45185 -0.00011 0.00000 0.02482 0.02399 1.47584 D31 -2.76108 -0.00028 0.00000 0.01326 0.01287 -2.74821 D32 -0.81758 -0.00035 0.00000 0.02392 0.02286 -0.79472 D33 1.55880 0.00023 0.00000 -0.01011 -0.00977 1.54903 D34 -1.54318 0.00066 0.00000 0.00412 0.00363 -1.53955 D35 1.60696 0.00072 0.00000 0.00243 0.00197 1.60893 D36 -1.40585 0.00014 0.00000 -0.01039 -0.01082 -1.41667 D37 3.12214 0.00012 0.00000 0.00211 0.00193 3.12407 D38 -0.00326 0.00018 0.00000 0.00077 0.00080 -0.00246 D39 1.74487 0.00021 0.00000 -0.01220 -0.01259 1.73228 D40 -0.01033 0.00018 0.00000 0.00030 0.00016 -0.01017 D41 -3.13573 0.00025 0.00000 -0.00104 -0.00097 -3.13670 D42 -0.35933 -0.00046 0.00000 -0.00895 -0.00809 -0.36742 D43 -2.50742 -0.00034 0.00000 0.00612 0.00657 -2.50086 D44 0.62835 -0.00038 0.00000 0.00492 0.00542 0.63376 D45 -1.36227 -0.00018 0.00000 -0.01124 -0.01107 -1.37334 D46 2.77282 -0.00006 0.00000 0.00383 0.00359 2.77641 D47 -0.37459 -0.00010 0.00000 0.00262 0.00243 -0.37216 D48 1.79470 -0.00012 0.00000 -0.01252 -0.01215 1.78256 D49 -0.35339 0.00000 0.00000 0.00255 0.00251 -0.35088 D50 2.78238 -0.00004 0.00000 0.00135 0.00136 2.78373 D51 0.22051 0.00019 0.00000 0.00292 0.00214 0.22265 D52 1.18202 0.00014 0.00000 -0.00591 -0.00620 1.17583 D53 -1.93995 0.00005 0.00000 -0.00354 -0.00373 -1.94369 D54 -0.98223 0.00011 0.00000 0.00614 0.00573 -0.97650 D55 -0.02072 0.00005 0.00000 -0.00270 -0.00261 -0.02332 D56 3.14049 -0.00004 0.00000 -0.00032 -0.00014 3.14035 D57 2.15324 0.00007 0.00000 0.00487 0.00452 2.15776 D58 3.11475 0.00001 0.00000 -0.00397 -0.00382 3.11093 D59 -0.00723 -0.00008 0.00000 -0.00159 -0.00135 -0.00858 D60 -0.35715 0.00014 0.00000 -0.00934 -0.00904 -0.36619 D61 -1.86253 0.00011 0.00000 0.00682 0.00724 -1.85529 D62 1.26084 0.00018 0.00000 0.00462 0.00496 1.26579 Item Value Threshold Converged? Maximum Force 0.003174 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.179060 0.001800 NO RMS Displacement 0.027210 0.001200 NO Predicted change in Energy= 8.491706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935314 -1.066721 1.244484 2 1 0 0.057331 -1.531137 1.242965 3 1 0 -1.766829 -1.746176 0.998218 4 6 0 -1.117415 0.215503 1.518540 5 1 0 -2.114267 0.671971 1.521757 6 1 0 -0.287568 0.893691 1.758848 7 6 0 -3.117321 -1.431951 -1.778360 8 1 0 -2.041834 -1.391400 -2.000073 9 1 0 -3.539418 -2.443000 -1.713540 10 6 0 -3.869353 -0.340333 -1.606222 11 1 0 -4.950759 -0.438518 -1.401268 12 6 0 -3.396416 1.031744 -1.680067 13 1 0 -4.182609 1.783604 -1.872128 14 6 0 -2.125231 1.409387 -1.527158 15 1 0 -1.315186 0.702845 -1.307335 16 1 0 -1.811567 2.459230 -1.592150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095915 0.000000 3 H 1.101691 1.853025 0.000000 4 C 1.323770 2.122904 2.130882 0.000000 5 H 2.118930 3.106003 2.498448 1.096398 0.000000 6 H 2.127760 2.502975 3.120203 1.098332 1.855317 7 C 3.745950 4.383681 3.103539 4.193243 4.040220 8 H 3.443393 3.865659 3.031707 3.977101 4.082405 9 H 4.174376 4.744367 3.313800 4.835295 4.711820 10 C 4.154847 4.995471 3.630443 4.200745 3.726840 11 H 4.849583 5.767734 4.195822 4.862875 4.221723 12 C 4.360456 5.200081 4.188748 4.011382 3.467710 13 H 5.327528 6.218393 5.151139 4.832286 4.127011 14 C 3.902437 4.591714 4.057531 3.423058 3.136843 15 H 3.128490 3.657665 3.393710 2.874403 2.939940 16 H 4.609408 5.239627 4.939378 3.897762 3.603101 6 7 8 9 10 6 H 0.000000 7 C 5.091950 0.000000 8 H 4.735882 1.098850 0.000000 9 H 5.810810 1.097537 1.852220 0.000000 10 C 5.067119 1.336718 2.144688 2.131099 0.000000 11 H 5.788477 2.119105 3.119038 2.471305 1.105028 12 C 4.637901 2.481401 2.794445 3.477846 1.453175 13 H 5.398821 3.388721 3.831441 4.278203 2.163318 14 C 3.800102 3.020025 2.841657 4.107986 2.471787 15 H 3.239429 2.833181 2.322449 3.874088 2.775126 16 H 4.000334 4.108645 3.879018 5.199237 3.474512 11 12 13 14 15 11 H 0.000000 12 C 2.157633 0.000000 13 H 2.397830 1.104663 0.000000 14 C 3.378493 1.334881 2.119398 0.000000 15 H 3.811683 2.139772 3.115950 1.097131 0.000000 16 H 4.276436 2.134758 2.481269 1.097625 1.847269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453827 -0.687537 0.072467 2 1 0 -3.130223 -0.952900 0.892893 3 1 0 -1.841950 -1.518695 -0.312898 4 6 0 -2.377726 0.541252 -0.414004 5 1 0 -1.701128 0.798044 -1.237631 6 1 0 -2.984134 1.370726 -0.025966 7 6 0 1.184731 -1.525645 0.373475 8 1 0 0.696582 -1.284097 1.327853 9 1 0 1.257278 -2.597350 0.148147 10 6 0 1.666132 -0.595250 -0.456846 11 1 0 2.163021 -0.894825 -1.397293 12 6 0 1.618538 0.840274 -0.236108 13 1 0 2.356356 1.423354 -0.815695 14 6 0 0.765623 1.457711 0.584389 15 1 0 -0.002225 0.924235 1.158418 16 1 0 0.765592 2.546684 0.721932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2254727 1.7630821 1.3782043 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2376443648 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001739 -0.000868 0.002009 Ang= 0.32 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) = 0.760543329841E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815132 -0.004016794 -0.000883971 2 1 0.001203821 -0.001553584 -0.000227283 3 1 0.001754900 0.001123111 0.000383549 4 6 0.000001452 0.001656880 0.001030298 5 1 -0.000779970 0.002153659 0.000043127 6 1 -0.000630641 0.000405613 0.000130234 7 6 -0.000999512 0.002956857 0.000144742 8 1 -0.000797433 0.000390749 0.000437851 9 1 -0.000076374 0.000011121 -0.000036777 10 6 0.001199349 0.000194857 -0.000653886 11 1 0.000074969 -0.000271545 0.000085018 12 6 0.000618116 -0.002765918 -0.000510134 13 1 -0.000003026 -0.000343522 -0.000157569 14 6 -0.000545113 0.000932114 0.000342731 15 1 0.000535627 -0.001110839 0.000091445 16 1 -0.000741032 0.000237241 -0.000219375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016794 RMS 0.001120457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004066295 RMS 0.000685476 Search for a saddle point. Step number 73 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00158 0.00003 0.00202 0.00347 0.01004 Eigenvalues --- 0.01319 0.01429 0.01565 0.01704 0.01793 Eigenvalues --- 0.01894 0.02114 0.02279 0.02358 0.02554 Eigenvalues --- 0.02888 0.03633 0.04035 0.04209 0.04759 Eigenvalues --- 0.05935 0.06359 0.07496 0.08166 0.08582 Eigenvalues --- 0.09080 0.10227 0.10957 0.25322 0.25973 Eigenvalues --- 0.26872 0.30460 0.32835 0.34031 0.35139 Eigenvalues --- 0.35518 0.36564 0.37146 0.41196 0.59401 Eigenvalues --- 0.70878 0.77866 Eigenvectors required to have negative eigenvalues: R9 R5 R8 R10 R4 1 -0.61423 -0.45663 -0.33739 -0.18039 0.17738 A17 D48 D4 D45 A19 1 -0.16427 -0.12398 -0.11689 -0.11613 -0.10917 RFO step: Lambda0=3.816323287D-04 Lambda=-6.49270701D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02601281 RMS(Int)= 0.00096316 Iteration 2 RMS(Cart)= 0.00086623 RMS(Int)= 0.00055929 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00055929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07098 0.00142 0.00000 0.00099 0.00151 2.07249 R2 2.08189 -0.00170 0.00000 0.00089 0.00098 2.08287 R3 2.50156 0.00407 0.00000 0.00143 0.00146 2.50302 R4 7.30504 0.00018 0.00000 0.20354 0.20288 7.50792 R5 6.86054 0.00081 0.00000 -0.01052 -0.00985 6.85069 R6 2.07189 0.00121 0.00000 0.00107 0.00205 2.07394 R7 2.07555 -0.00018 0.00000 -0.00126 -0.00068 2.07487 R8 6.46864 0.00025 0.00000 -0.02570 -0.02600 6.44264 R9 6.55302 -0.00025 0.00000 -0.14839 -0.14729 6.40573 R10 6.12163 -0.00005 0.00000 0.06179 0.06105 6.18268 R11 2.07653 -0.00066 0.00000 -0.00218 -0.00244 2.07409 R12 2.07404 0.00002 0.00000 0.00000 0.00000 2.07405 R13 2.52603 -0.00351 0.00000 -0.00080 -0.00122 2.52481 R14 2.08820 -0.00003 0.00000 -0.00003 -0.00003 2.08817 R15 2.74610 -0.00257 0.00000 -0.00167 -0.00160 2.74451 R16 2.08751 -0.00020 0.00000 0.00020 0.00020 2.08771 R17 2.52256 -0.00058 0.00000 0.00148 0.00047 2.52303 R18 2.07328 0.00097 0.00000 0.00106 0.00065 2.07393 R19 2.07421 0.00003 0.00000 0.00003 0.00003 2.07424 A1 2.00642 -0.00039 0.00000 0.00026 0.00169 2.00811 A2 2.13573 0.00117 0.00000 -0.00002 0.00005 2.13578 A3 2.14104 -0.00077 0.00000 -0.00024 -0.00174 2.13930 A4 1.04024 -0.00043 0.00000 -0.05325 -0.05281 0.98743 A5 1.93762 0.00042 0.00000 0.03640 0.03558 1.97320 A6 2.12816 0.00019 0.00000 0.00376 0.00299 2.13114 A7 2.14058 0.00032 0.00000 -0.00052 -0.00164 2.13895 A8 1.76616 -0.00039 0.00000 0.02514 0.02519 1.79136 A9 2.01444 -0.00051 0.00000 -0.00323 -0.00135 2.01309 A10 1.14803 -0.00001 0.00000 -0.07647 -0.07609 1.07194 A11 1.77395 0.00008 0.00000 0.04193 0.04119 1.81515 A12 1.95698 -0.00032 0.00000 0.07986 0.08016 2.03714 A13 1.06655 -0.00012 0.00000 -0.03958 -0.03894 1.02761 A14 2.00680 -0.00019 0.00000 0.00106 0.00120 2.00800 A15 2.14895 0.00052 0.00000 -0.00214 -0.00242 2.14654 A16 2.12741 -0.00033 0.00000 0.00108 0.00122 2.12863 A17 1.94001 0.00065 0.00000 -0.01992 -0.02067 1.91934 A18 0.98883 -0.00035 0.00000 0.00562 0.00626 0.99508 A19 1.98154 0.00017 0.00000 0.00260 0.00218 1.98373 A20 1.78606 0.00017 0.00000 -0.00755 -0.00784 1.77821 A21 2.09658 -0.00007 0.00000 -0.00065 -0.00069 2.09589 A22 2.19128 -0.00015 0.00000 0.00037 0.00002 2.19130 A23 1.99524 0.00022 0.00000 0.00029 0.00067 1.99591 A24 1.54625 0.00028 0.00000 0.01467 0.01457 1.56082 A25 2.08782 -0.00020 0.00000 0.00219 0.00247 2.09029 A26 1.12795 0.00012 0.00000 -0.01789 -0.01802 1.10993 A27 2.00408 -0.00039 0.00000 -0.00096 -0.00082 2.00325 A28 2.17878 0.00049 0.00000 0.00161 0.00185 2.18064 A29 2.10030 -0.00010 0.00000 -0.00066 -0.00104 2.09926 A30 1.85837 0.00002 0.00000 0.00634 0.00602 1.86438 A31 0.90172 -0.00008 0.00000 0.00117 0.00173 0.90345 A32 1.87774 0.00031 0.00000 -0.00470 -0.00479 1.87294 A33 2.14583 -0.00007 0.00000 -0.00032 -0.00022 2.14561 A34 2.13641 -0.00036 0.00000 -0.00303 -0.00315 2.13326 A35 2.00075 0.00044 0.00000 0.00339 0.00341 2.00416 A36 1.96700 -0.00015 0.00000 -0.00532 -0.00604 1.96097 D1 1.09012 -0.00005 0.00000 -0.02016 -0.02063 1.06949 D2 -2.04841 0.00021 0.00000 -0.02035 -0.02088 -2.06928 D3 -2.25717 0.00012 0.00000 -0.07561 -0.07625 -2.33343 D4 0.88134 -0.00014 0.00000 -0.07542 -0.07601 0.80534 D5 -3.13747 -0.00030 0.00000 -0.00140 -0.00127 -3.13873 D6 0.00245 -0.00001 0.00000 0.00136 0.00138 0.00383 D7 1.95338 -0.00005 0.00000 0.07399 0.07380 2.02718 D8 0.00743 -0.00002 0.00000 -0.00160 -0.00154 0.00589 D9 -3.13584 0.00027 0.00000 0.00116 0.00111 -3.13473 D10 -1.18491 0.00022 0.00000 0.07379 0.07353 -1.11138 D11 -0.54338 -0.00031 0.00000 -0.03249 -0.03304 -0.57642 D12 1.97258 -0.00012 0.00000 0.03606 0.03635 2.00893 D13 -2.36216 -0.00037 0.00000 0.03505 0.03567 -2.32649 D14 -0.20299 0.00011 0.00000 0.03178 0.03245 -0.17054 D15 -1.26186 0.00060 0.00000 0.03600 0.03702 -1.22483 D16 1.88130 0.00033 0.00000 0.03343 0.03456 1.91586 D17 0.27936 0.00002 0.00000 0.01743 0.01887 0.29823 D18 1.64037 -0.00044 0.00000 0.05933 0.05942 1.69979 D19 -1.50280 -0.00017 0.00000 0.06192 0.06190 -1.44089 D20 -0.30660 -0.00016 0.00000 -0.00488 -0.00520 -0.31180 D21 1.33277 0.00000 0.00000 -0.01023 -0.01054 1.32224 D22 -0.74916 0.00010 0.00000 -0.00500 -0.00564 -0.75480 D23 -2.63181 -0.00022 0.00000 -0.01284 -0.01361 -2.64542 D24 -0.76420 -0.00037 0.00000 -0.00664 -0.00578 -0.76998 D25 -2.84613 -0.00026 0.00000 -0.00141 -0.00089 -2.84702 D26 1.55440 -0.00059 0.00000 -0.00925 -0.00886 1.54555 D27 -2.73333 0.00023 0.00000 0.01635 0.01730 -2.71603 D28 1.46792 0.00034 0.00000 0.02158 0.02220 1.49012 D29 -0.41473 0.00001 0.00000 0.01374 0.01423 -0.40050 D30 1.47584 0.00009 0.00000 -0.03061 -0.03132 1.44452 D31 -2.74821 -0.00026 0.00000 -0.02189 -0.02229 -2.77050 D32 -0.79472 -0.00027 0.00000 -0.03084 -0.03185 -0.82656 D33 1.54903 0.00021 0.00000 0.00306 0.00338 1.55240 D34 -1.53955 0.00078 0.00000 -0.00304 -0.00351 -1.54306 D35 1.60893 0.00094 0.00000 -0.00337 -0.00383 1.60510 D36 -1.41667 0.00010 0.00000 0.00682 0.00646 -1.41021 D37 3.12407 0.00001 0.00000 0.00044 0.00030 3.12437 D38 -0.00246 0.00018 0.00000 0.00020 0.00022 -0.00223 D39 1.73228 0.00028 0.00000 0.00648 0.00612 1.73840 D40 -0.01017 0.00018 0.00000 0.00009 -0.00003 -0.01021 D41 -3.13670 0.00036 0.00000 -0.00015 -0.00011 -3.13681 D42 -0.36742 -0.00067 0.00000 0.00632 0.00717 -0.36025 D43 -2.50086 -0.00048 0.00000 -0.00371 -0.00324 -2.50410 D44 0.63376 -0.00051 0.00000 -0.00549 -0.00500 0.62876 D45 -1.37334 -0.00038 0.00000 0.00474 0.00495 -1.36839 D46 2.77641 -0.00020 0.00000 -0.00528 -0.00546 2.77095 D47 -0.37216 -0.00022 0.00000 -0.00707 -0.00722 -0.37938 D48 1.78256 -0.00022 0.00000 0.00452 0.00488 1.78744 D49 -0.35088 -0.00003 0.00000 -0.00550 -0.00553 -0.35641 D50 2.78373 -0.00006 0.00000 -0.00729 -0.00729 2.77645 D51 0.22265 0.00021 0.00000 0.00094 0.00015 0.22281 D52 1.17583 0.00014 0.00000 0.00608 0.00574 1.18157 D53 -1.94369 0.00003 0.00000 0.00388 0.00364 -1.94004 D54 -0.97650 0.00008 0.00000 -0.00236 -0.00268 -0.97918 D55 -0.02332 0.00001 0.00000 0.00278 0.00290 -0.02042 D56 3.14035 -0.00010 0.00000 0.00058 0.00080 3.14115 D57 2.15776 0.00005 0.00000 -0.00423 -0.00453 2.15323 D58 3.11093 -0.00002 0.00000 0.00091 0.00106 3.11199 D59 -0.00858 -0.00013 0.00000 -0.00130 -0.00104 -0.00962 D60 -0.36619 0.00005 0.00000 0.00741 0.00761 -0.35858 D61 -1.85529 0.00001 0.00000 -0.00296 -0.00258 -1.85787 D62 1.26579 0.00010 0.00000 -0.00099 -0.00070 1.26510 Item Value Threshold Converged? Maximum Force 0.004066 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.173643 0.001800 NO RMS Displacement 0.026212 0.001200 NO Predicted change in Energy=-1.121912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922910 -1.069980 1.263286 2 1 0 0.061527 -1.548043 1.334852 3 1 0 -1.747725 -1.741043 0.973080 4 6 0 -1.104260 0.219636 1.504984 5 1 0 -2.091891 0.693029 1.434621 6 1 0 -0.281294 0.889124 1.787933 7 6 0 -3.126904 -1.431869 -1.793804 8 1 0 -2.054631 -1.387916 -2.023887 9 1 0 -3.548201 -2.443543 -1.733679 10 6 0 -3.875989 -0.341516 -1.606473 11 1 0 -4.955595 -0.441129 -1.392976 12 6 0 -3.402662 1.029893 -1.673260 13 1 0 -4.189708 1.782874 -1.857901 14 6 0 -2.131407 1.408356 -1.520778 15 1 0 -1.319547 0.700911 -1.308978 16 1 0 -1.822558 2.459956 -1.580511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096715 0.000000 3 H 1.102209 1.855134 0.000000 4 C 1.324543 2.124310 2.131017 0.000000 5 H 2.122279 3.109592 2.501235 1.097482 0.000000 6 H 2.127208 2.502517 3.119645 1.097974 1.855140 7 C 3.786073 4.468565 3.106987 4.207203 4.001146 8 H 3.491043 3.973021 3.033266 3.992538 4.036458 9 H 4.214336 4.821612 3.325923 4.853278 4.690101 10 C 4.181728 5.060744 3.625228 4.204585 3.674444 11 H 4.869674 5.817029 4.192664 4.864932 4.181198 12 C 4.379719 5.262613 4.173730 4.005047 3.389767 13 H 5.343459 6.273889 5.137678 4.824179 4.053308 14 C 3.918370 4.658742 4.035499 3.409299 3.040993 15 H 3.148001 3.735638 3.369609 2.862928 2.850248 16 H 4.621363 5.302186 4.916790 3.880112 3.505081 6 7 8 9 10 6 H 0.000000 7 C 5.129653 0.000000 8 H 4.781172 1.097561 0.000000 9 H 5.846460 1.097539 1.851843 0.000000 10 C 5.094929 1.336073 2.141619 2.131230 0.000000 11 H 5.808342 2.118098 3.116095 2.471133 1.105012 12 C 4.662897 2.480089 2.790327 3.477009 1.452330 13 H 5.419096 3.386478 3.826228 4.276630 2.162099 14 C 3.826236 3.021992 2.842209 4.109715 2.472441 15 H 3.271735 2.837312 2.326938 3.877481 2.776788 16 H 4.023608 4.110123 3.880279 5.200540 3.473543 11 12 13 14 15 11 H 0.000000 12 C 2.157328 0.000000 13 H 2.397692 1.104770 0.000000 14 C 3.378308 1.335131 2.119085 0.000000 15 H 3.812106 2.140163 3.116054 1.097476 0.000000 16 H 4.274036 2.133169 2.477657 1.097643 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474388 -0.695867 0.060322 2 1 0 -3.205809 -0.979475 0.826724 3 1 0 -1.827631 -1.515198 -0.293609 4 6 0 -2.375165 0.541427 -0.401924 5 1 0 -1.643313 0.819874 -1.170903 6 1 0 -3.015384 1.358721 -0.044578 7 6 0 1.206394 -1.524557 0.375699 8 1 0 0.723144 -1.284987 1.331583 9 1 0 1.286248 -2.595874 0.150985 10 6 0 1.673833 -0.590420 -0.457355 11 1 0 2.166976 -0.886354 -1.400904 12 6 0 1.615021 0.843806 -0.236448 13 1 0 2.347842 1.432169 -0.817239 14 6 0 0.757717 1.456724 0.583268 15 1 0 -0.005381 0.918266 1.159636 16 1 0 0.752831 2.546186 0.716935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2357288 1.7519682 1.3695535 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1863146046 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001316 0.000714 -0.001507 Ang= -0.24 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) = 0.759484482684E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001150522 -0.003184441 -0.000753880 2 1 0.000588049 -0.001307046 -0.000169366 3 1 0.002110012 0.001216392 0.000590478 4 6 -0.000221989 0.000893713 0.000577105 5 1 -0.000155368 0.001561843 -0.000090763 6 1 -0.000448941 0.000597938 0.000233161 7 6 -0.001060679 0.002293269 0.000246527 8 1 0.000163973 0.000198576 0.000215555 9 1 -0.000092476 0.000026561 -0.000046036 10 6 0.000416960 0.000169361 -0.000477514 11 1 -0.000024211 -0.000179153 0.000087911 12 6 0.000851848 -0.001936959 -0.000390542 13 1 -0.000001856 -0.000304246 -0.000183345 14 6 -0.000920899 0.000593682 0.000209060 15 1 0.000384179 -0.000772688 0.000086362 16 1 -0.000438077 0.000133197 -0.000134712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184441 RMS 0.000897711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002912191 RMS 0.000523690 Search for a saddle point. Step number 74 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00401 -0.00012 0.00201 0.00263 0.00992 Eigenvalues --- 0.01345 0.01469 0.01541 0.01702 0.01783 Eigenvalues --- 0.01901 0.02109 0.02258 0.02339 0.02550 Eigenvalues --- 0.02802 0.03690 0.04022 0.04199 0.04761 Eigenvalues --- 0.05852 0.06343 0.07497 0.08267 0.08609 Eigenvalues --- 0.09159 0.10117 0.11015 0.25035 0.25673 Eigenvalues --- 0.26859 0.30401 0.32897 0.34066 0.35099 Eigenvalues --- 0.35517 0.36571 0.37151 0.41174 0.59644 Eigenvalues --- 0.70893 0.77865 Eigenvectors required to have negative eigenvalues: R9 R10 R5 R8 A17 1 0.46411 0.42803 0.40334 0.33658 0.16413 D39 D36 A19 R4 D48 1 0.13520 0.13396 0.12953 0.12882 0.12843 RFO step: Lambda0=8.611006345D-07 Lambda=-3.63917689D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02890440 RMS(Int)= 0.00118118 Iteration 2 RMS(Cart)= 0.00099024 RMS(Int)= 0.00070970 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00070970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07249 0.00099 0.00000 0.00163 0.00226 2.07475 R2 2.08287 -0.00204 0.00000 -0.00366 -0.00354 2.07933 R3 2.50302 0.00291 0.00000 0.00093 0.00098 2.50401 R4 7.50792 -0.00006 0.00000 0.20009 0.19934 7.70727 R5 6.85069 0.00085 0.00000 0.01256 0.01336 6.86405 R6 2.07394 0.00054 0.00000 0.00204 0.00340 2.07734 R7 2.07487 0.00005 0.00000 0.00042 0.00116 2.07603 R8 6.44264 0.00020 0.00000 -0.01730 -0.01778 6.42486 R9 6.40573 -0.00022 0.00000 -0.13751 -0.13601 6.26973 R10 6.18268 0.00003 0.00000 0.06529 0.06435 6.24704 R11 2.07409 0.00016 0.00000 0.00142 0.00118 2.07527 R12 2.07405 0.00001 0.00000 0.00013 0.00013 2.07417 R13 2.52481 -0.00249 0.00000 -0.00140 -0.00188 2.52293 R14 2.08817 0.00006 0.00000 0.00000 0.00000 2.08817 R15 2.74451 -0.00190 0.00000 -0.00170 -0.00165 2.74286 R16 2.08771 -0.00018 0.00000 0.00025 0.00025 2.08796 R17 2.52303 -0.00072 0.00000 -0.00086 -0.00228 2.52075 R18 2.07393 0.00074 0.00000 0.00079 0.00026 2.07419 R19 2.07424 0.00001 0.00000 0.00012 0.00012 2.07437 A1 2.00811 -0.00042 0.00000 -0.00210 -0.00053 2.00758 A2 2.13578 0.00098 0.00000 0.00462 0.00472 2.14050 A3 2.13930 -0.00056 0.00000 -0.00251 -0.00419 2.13510 A4 0.98743 -0.00017 0.00000 -0.05356 -0.05313 0.93429 A5 1.97320 0.00045 0.00000 0.03802 0.03702 2.01022 A6 2.13114 0.00011 0.00000 0.00231 0.00135 2.13249 A7 2.13895 0.00034 0.00000 -0.00224 -0.00368 2.13526 A8 1.79136 -0.00027 0.00000 0.02902 0.02900 1.82036 A9 2.01309 -0.00045 0.00000 -0.00007 0.00233 2.01543 A10 1.07194 -0.00006 0.00000 -0.08532 -0.08472 0.98722 A11 1.81515 0.00005 0.00000 0.04518 0.04420 1.85934 A12 2.03714 -0.00017 0.00000 0.08833 0.08848 2.12562 A13 1.02761 -0.00012 0.00000 -0.04152 -0.04068 0.98693 A14 2.00800 -0.00019 0.00000 -0.00012 0.00014 2.00814 A15 2.14654 0.00056 0.00000 0.00020 -0.00032 2.14621 A16 2.12863 -0.00037 0.00000 -0.00007 0.00019 2.12882 A17 1.91934 0.00024 0.00000 -0.01665 -0.01743 1.90191 A18 0.99508 -0.00019 0.00000 0.00426 0.00492 1.00000 A19 1.98373 0.00014 0.00000 0.00578 0.00529 1.98902 A20 1.77821 0.00002 0.00000 -0.01045 -0.01077 1.76744 A21 2.09589 0.00004 0.00000 0.00094 0.00098 2.09687 A22 2.19130 -0.00028 0.00000 -0.00322 -0.00375 2.18755 A23 1.99591 0.00024 0.00000 0.00228 0.00278 1.99869 A24 1.56082 0.00020 0.00000 0.01874 0.01843 1.57925 A25 2.09029 -0.00010 0.00000 0.00593 0.00621 2.09651 A26 1.10993 0.00005 0.00000 -0.02564 -0.02561 1.08432 A27 2.00325 -0.00032 0.00000 -0.00061 -0.00042 2.00283 A28 2.18064 0.00037 0.00000 0.00223 0.00256 2.18319 A29 2.09926 -0.00005 0.00000 -0.00164 -0.00216 2.09711 A30 1.86438 0.00005 0.00000 0.01138 0.01100 1.87539 A31 0.90345 -0.00008 0.00000 -0.00305 -0.00233 0.90112 A32 1.87294 0.00019 0.00000 -0.00822 -0.00833 1.86462 A33 2.14561 -0.00001 0.00000 0.00132 0.00156 2.14716 A34 2.13326 -0.00024 0.00000 -0.00294 -0.00317 2.13009 A35 2.00416 0.00025 0.00000 0.00162 0.00161 2.00577 A36 1.96097 -0.00010 0.00000 0.00074 -0.00019 1.96077 D1 1.06949 -0.00004 0.00000 -0.01905 -0.01967 1.04981 D2 -2.06928 0.00012 0.00000 -0.02045 -0.02113 -2.09042 D3 -2.33343 0.00002 0.00000 -0.08055 -0.08113 -2.41456 D4 0.80534 -0.00014 0.00000 -0.07915 -0.07966 0.72568 D5 -3.13873 -0.00016 0.00000 -0.00093 -0.00071 -3.13945 D6 0.00383 0.00004 0.00000 0.00117 0.00123 0.00505 D7 2.02718 0.00008 0.00000 0.08295 0.08264 2.10982 D8 0.00589 0.00001 0.00000 -0.00243 -0.00229 0.00361 D9 -3.13473 0.00021 0.00000 -0.00033 -0.00035 -3.13508 D10 -1.11138 0.00025 0.00000 0.08145 0.08107 -1.03031 D11 -0.57642 -0.00030 0.00000 -0.04614 -0.04664 -0.62306 D12 2.00893 -0.00017 0.00000 0.02891 0.02910 2.03803 D13 -2.32649 -0.00024 0.00000 0.02793 0.02861 -2.29788 D14 -0.17054 0.00014 0.00000 0.02690 0.02767 -0.14287 D15 -1.22483 0.00044 0.00000 0.04243 0.04360 -1.18124 D16 1.91586 0.00026 0.00000 0.04047 0.04178 1.95764 D17 0.29823 -0.00002 0.00000 0.02340 0.02544 0.32367 D18 1.69979 -0.00024 0.00000 0.06967 0.06970 1.76949 D19 -1.44089 -0.00006 0.00000 0.07164 0.07152 -1.36938 D20 -0.31180 -0.00012 0.00000 -0.00453 -0.00490 -0.31670 D21 1.32224 -0.00003 0.00000 -0.02077 -0.02114 1.30110 D22 -0.75480 0.00002 0.00000 -0.01439 -0.01526 -0.77007 D23 -2.64542 -0.00016 0.00000 -0.02222 -0.02326 -2.66868 D24 -0.76998 -0.00029 0.00000 -0.01355 -0.01222 -0.78221 D25 -2.84702 -0.00025 0.00000 -0.00716 -0.00635 -2.85337 D26 1.54555 -0.00042 0.00000 -0.01500 -0.01434 1.53120 D27 -2.71603 0.00026 0.00000 0.01311 0.01434 -2.70169 D28 1.49012 0.00030 0.00000 0.01949 0.02021 1.51033 D29 -0.40050 0.00012 0.00000 0.01166 0.01222 -0.38828 D30 1.44452 0.00006 0.00000 -0.04205 -0.04307 1.40145 D31 -2.77050 -0.00021 0.00000 -0.02892 -0.02949 -2.79998 D32 -0.82656 -0.00022 0.00000 -0.04346 -0.04489 -0.87145 D33 1.55240 0.00022 0.00000 0.00181 0.00221 1.55462 D34 -1.54306 0.00056 0.00000 0.00098 0.00032 -1.54274 D35 1.60510 0.00069 0.00000 0.00076 0.00010 1.60520 D36 -1.41021 0.00006 0.00000 0.01022 0.00971 -1.40050 D37 3.12437 -0.00001 0.00000 0.00132 0.00116 3.12554 D38 -0.00223 0.00015 0.00000 0.00106 0.00107 -0.00117 D39 1.73840 0.00021 0.00000 0.00998 0.00948 1.74788 D40 -0.01021 0.00013 0.00000 0.00108 0.00093 -0.00927 D41 -3.13681 0.00030 0.00000 0.00082 0.00084 -3.13598 D42 -0.36025 -0.00045 0.00000 0.01430 0.01524 -0.34501 D43 -2.50410 -0.00036 0.00000 -0.00244 -0.00191 -2.50601 D44 0.62876 -0.00039 0.00000 -0.00450 -0.00393 0.62483 D45 -1.36839 -0.00029 0.00000 0.01579 0.01602 -1.35237 D46 2.77095 -0.00020 0.00000 -0.00095 -0.00113 2.76982 D47 -0.37938 -0.00022 0.00000 -0.00301 -0.00315 -0.38252 D48 1.78744 -0.00014 0.00000 0.01555 0.01593 1.80337 D49 -0.35641 -0.00005 0.00000 -0.00119 -0.00121 -0.35762 D50 2.77645 -0.00007 0.00000 -0.00325 -0.00323 2.77322 D51 0.22281 0.00012 0.00000 0.00060 -0.00052 0.22229 D52 1.18157 0.00006 0.00000 0.00345 0.00292 1.18449 D53 -1.94004 -0.00001 0.00000 0.00364 0.00324 -1.93680 D54 -0.97918 0.00007 0.00000 -0.00083 -0.00123 -0.98041 D55 -0.02042 0.00001 0.00000 0.00201 0.00221 -0.01821 D56 3.14115 -0.00006 0.00000 0.00220 0.00253 -3.13950 D57 2.15323 0.00004 0.00000 -0.00299 -0.00334 2.14989 D58 3.11199 -0.00002 0.00000 -0.00015 0.00009 3.11208 D59 -0.00962 -0.00009 0.00000 0.00004 0.00042 -0.00921 D60 -0.35858 0.00000 0.00000 0.00740 0.00760 -0.35098 D61 -1.85787 -0.00002 0.00000 -0.00592 -0.00548 -1.86335 D62 1.26510 0.00003 0.00000 -0.00614 -0.00583 1.25927 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.191380 0.001800 NO RMS Displacement 0.029002 0.001200 NO Predicted change in Energy=-1.477586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909746 -1.074731 1.288238 2 1 0 0.057105 -1.573460 1.436126 3 1 0 -1.727198 -1.732846 0.957491 4 6 0 -1.082700 0.223336 1.490488 5 1 0 -2.054805 0.714631 1.341969 6 1 0 -0.265221 0.881634 1.814938 7 6 0 -3.135619 -1.428656 -1.810097 8 1 0 -2.063418 -1.379160 -2.042360 9 1 0 -3.553707 -2.442183 -1.758109 10 6 0 -3.886785 -0.343015 -1.611193 11 1 0 -4.965470 -0.446628 -1.394974 12 6 0 -3.413025 1.027736 -1.668840 13 1 0 -4.200420 1.782305 -1.846169 14 6 0 -2.143584 1.407397 -1.514804 15 1 0 -1.328677 0.701207 -1.309921 16 1 0 -1.840484 2.461173 -1.566271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097908 0.000000 3 H 1.100335 1.854247 0.000000 4 C 1.325064 2.128517 2.127466 0.000000 5 H 2.125056 3.115187 2.499058 1.099280 0.000000 6 H 2.126074 2.504971 3.115782 1.098588 1.858548 7 C 3.831377 4.555482 3.120212 4.223436 3.961989 8 H 3.537869 4.078509 3.039283 4.001352 3.979664 9 H 4.259188 4.898549 3.348698 4.874859 4.671474 10 C 4.219582 5.133655 3.632297 4.219488 3.632622 11 H 4.903370 5.874618 4.204147 4.883713 4.160692 12 C 4.408070 5.333745 4.166586 4.007347 3.317796 13 H 5.368025 6.337281 5.131629 4.825334 3.988461 14 C 3.942126 4.736721 4.018301 3.399891 2.940912 15 H 3.174883 3.825608 3.350311 2.851518 2.749539 16 H 4.638653 5.375267 4.896120 3.863409 3.399148 6 7 8 9 10 6 H 0.000000 7 C 5.168898 0.000000 8 H 4.819072 1.098185 0.000000 9 H 5.884605 1.097606 1.852506 0.000000 10 C 5.133602 1.335076 2.141067 2.130500 0.000000 11 H 5.844669 2.117796 3.116188 2.471271 1.105010 12 C 4.697523 2.476039 2.784619 3.473917 1.451459 13 H 5.449835 3.383100 3.821011 4.274610 2.161149 14 C 3.858997 3.019027 2.837188 4.106934 2.472242 15 H 3.305789 2.837521 2.324701 3.877181 2.779403 16 H 4.050799 4.107017 3.876146 5.197580 3.471720 11 12 13 14 15 11 H 0.000000 12 C 2.158434 0.000000 13 H 2.399379 1.104903 0.000000 14 C 3.378581 1.333922 2.116821 0.000000 15 H 3.814580 2.140082 3.115003 1.097613 0.000000 16 H 4.272024 2.130292 2.471539 1.097708 1.850714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501506 -0.703110 0.043948 2 1 0 -3.285666 -1.012690 0.747265 3 1 0 -1.823190 -1.506623 -0.280073 4 6 0 -2.377163 0.544831 -0.383811 5 1 0 -1.590218 0.846127 -1.089753 6 1 0 -3.050628 1.348405 -0.055772 7 6 0 1.226407 -1.521218 0.379826 8 1 0 0.741376 -1.280184 1.335158 9 1 0 1.313623 -2.593075 0.160155 10 6 0 1.686657 -0.588343 -0.457038 11 1 0 2.180920 -0.884070 -1.400063 12 6 0 1.616272 0.844702 -0.237584 13 1 0 2.344760 1.438103 -0.818953 14 6 0 0.754489 1.454099 0.578084 15 1 0 -0.005989 0.913843 1.156488 16 1 0 0.744079 2.544395 0.705003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2565842 1.7342231 1.3567965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1101345067 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001112 0.000739 -0.000957 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758105034859E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560442 -0.002219524 -0.000342114 2 1 -0.000112770 -0.000538324 -0.000152019 3 1 0.001216458 0.000157012 0.000273142 4 6 0.000113915 0.000809546 0.000419583 5 1 0.001017306 0.000955475 -0.000019073 6 1 -0.000978102 0.000631775 0.000106706 7 6 -0.000074033 0.000711763 0.000035882 8 1 -0.000203646 0.000111717 0.000250755 9 1 -0.000013488 0.000002780 -0.000046526 10 6 -0.000128832 0.000490643 -0.000363308 11 1 0.000011741 -0.000041480 0.000053413 12 6 -0.000996714 -0.001285166 -0.000382066 13 1 -0.000147224 -0.000291659 -0.000245263 14 6 0.000630319 0.001029131 0.000509048 15 1 0.000338394 -0.000636116 0.000050722 16 1 -0.000112882 0.000112428 -0.000148882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219524 RMS 0.000607098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281909 RMS 0.000322053 Search for a saddle point. Step number 75 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00127 -0.00016 0.00164 0.00233 0.00989 Eigenvalues --- 0.01341 0.01469 0.01531 0.01697 0.01773 Eigenvalues --- 0.01894 0.02087 0.02248 0.02325 0.02510 Eigenvalues --- 0.02746 0.03663 0.03963 0.04133 0.04706 Eigenvalues --- 0.05779 0.06319 0.07455 0.08178 0.08589 Eigenvalues --- 0.09123 0.10009 0.11003 0.24627 0.25292 Eigenvalues --- 0.26515 0.30304 0.32863 0.34057 0.35059 Eigenvalues --- 0.35514 0.36574 0.37142 0.41134 0.59755 Eigenvalues --- 0.70899 0.77868 Eigenvectors required to have negative eigenvalues: R9 R5 R10 R8 R4 1 0.44390 0.43233 0.41992 0.33692 0.16731 A17 D39 D36 D48 D28 1 0.15518 0.13486 0.13188 0.13050 0.12962 RFO step: Lambda0=7.960397020D-05 Lambda=-3.34325253D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03028122 RMS(Int)= 0.00139079 Iteration 2 RMS(Cart)= 0.00118068 RMS(Int)= 0.00075255 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00075255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07475 0.00010 0.00000 0.00096 0.00132 2.07606 R2 2.07933 -0.00079 0.00000 -0.00576 -0.00580 2.07353 R3 2.50401 0.00228 0.00000 0.00073 0.00081 2.50482 R4 7.70727 -0.00006 0.00000 0.17292 0.17254 7.87980 R5 6.86405 0.00063 0.00000 -0.04373 -0.04327 6.82078 R6 2.07734 -0.00029 0.00000 -0.00154 0.00005 2.07739 R7 2.07603 -0.00019 0.00000 0.00091 0.00162 2.07765 R8 6.42486 0.00000 0.00000 -0.06355 -0.06416 6.36070 R9 6.26973 0.00028 0.00000 -0.17602 -0.17437 6.09535 R10 6.24704 -0.00018 0.00000 -0.01262 -0.01352 6.23352 R11 2.07527 -0.00022 0.00000 0.00385 0.00377 2.07904 R12 2.07417 0.00000 0.00000 0.00018 0.00018 2.07435 R13 2.52293 -0.00080 0.00000 -0.00093 -0.00122 2.52170 R14 2.08817 0.00000 0.00000 0.00006 0.00006 2.08823 R15 2.74286 -0.00090 0.00000 -0.00171 -0.00165 2.74121 R16 2.08796 -0.00005 0.00000 0.00029 0.00029 2.08825 R17 2.52075 0.00093 0.00000 0.00008 -0.00170 2.51904 R18 2.07419 0.00056 0.00000 0.00340 0.00284 2.07702 R19 2.07437 0.00008 0.00000 0.00033 0.00033 2.07470 A1 2.00758 -0.00029 0.00000 -0.00797 -0.00713 2.00045 A2 2.14050 0.00040 0.00000 0.00435 0.00489 2.14539 A3 2.13510 -0.00010 0.00000 0.00362 0.00224 2.13734 A4 0.93429 -0.00008 0.00000 -0.04328 -0.04330 0.89100 A5 2.01022 0.00017 0.00000 0.02381 0.02255 2.03276 A6 2.13249 -0.00011 0.00000 0.00402 0.00315 2.13565 A7 2.13526 0.00055 0.00000 0.00094 -0.00023 2.13503 A8 1.82036 -0.00018 0.00000 0.03527 0.03503 1.85538 A9 2.01543 -0.00044 0.00000 -0.00497 -0.00293 2.01250 A10 0.98722 -0.00006 0.00000 -0.08155 -0.08074 0.90648 A11 1.85934 -0.00011 0.00000 0.03009 0.02890 1.88824 A12 2.12562 0.00015 0.00000 0.08188 0.08145 2.20707 A13 0.98693 0.00003 0.00000 -0.02644 -0.02550 0.96143 A14 2.00814 -0.00012 0.00000 -0.00027 0.00006 2.00820 A15 2.14621 0.00024 0.00000 0.00068 -0.00001 2.14621 A16 2.12882 -0.00013 0.00000 -0.00041 -0.00006 2.12875 A17 1.90191 0.00010 0.00000 -0.04466 -0.04502 1.85689 A18 1.00000 -0.00015 0.00000 0.01471 0.01520 1.01520 A19 1.98902 0.00005 0.00000 -0.01765 -0.01810 1.97092 A20 1.76744 0.00011 0.00000 -0.00009 -0.00041 1.76703 A21 2.09687 0.00003 0.00000 0.00194 0.00220 2.09907 A22 2.18755 -0.00011 0.00000 -0.00242 -0.00311 2.18444 A23 1.99869 0.00008 0.00000 0.00051 0.00093 1.99962 A24 1.57925 0.00017 0.00000 0.01619 0.01558 1.59483 A25 2.09651 0.00008 0.00000 0.00751 0.00791 2.10442 A26 1.08432 -0.00009 0.00000 -0.02472 -0.02450 1.05981 A27 2.00283 -0.00026 0.00000 -0.00079 -0.00055 2.00228 A28 2.18319 0.00020 0.00000 0.00168 0.00205 2.18525 A29 2.09711 0.00006 0.00000 -0.00091 -0.00152 2.09558 A30 1.87539 -0.00013 0.00000 0.00375 0.00335 1.87873 A31 0.90112 0.00007 0.00000 -0.00180 -0.00110 0.90002 A32 1.86462 0.00012 0.00000 -0.00198 -0.00201 1.86261 A33 2.14716 -0.00010 0.00000 0.00414 0.00454 2.15170 A34 2.13009 -0.00003 0.00000 -0.00304 -0.00347 2.12662 A35 2.00577 0.00014 0.00000 -0.00113 -0.00110 2.00467 A36 1.96077 -0.00028 0.00000 0.00135 0.00043 1.96121 D1 1.04981 -0.00010 0.00000 -0.00644 -0.00686 1.04295 D2 -2.09042 0.00000 0.00000 -0.00953 -0.00987 -2.10029 D3 -2.41456 -0.00011 0.00000 -0.08026 -0.08031 -2.49486 D4 0.72568 -0.00021 0.00000 -0.07717 -0.07731 0.64837 D5 -3.13945 -0.00016 0.00000 0.00237 0.00271 -3.13674 D6 0.00505 -0.00005 0.00000 0.00595 0.00601 0.01106 D7 2.10982 0.00001 0.00000 0.07877 0.07856 2.18838 D8 0.00361 -0.00005 0.00000 -0.00094 -0.00053 0.00308 D9 -3.13508 0.00006 0.00000 0.00264 0.00277 -3.13231 D10 -1.03031 0.00012 0.00000 0.07546 0.07532 -0.95499 D11 -0.62306 -0.00027 0.00000 -0.05308 -0.05308 -0.67614 D12 2.03803 -0.00002 0.00000 0.01111 0.01116 2.04919 D13 -2.29788 -0.00005 0.00000 0.02584 0.02620 -2.27168 D14 -0.14287 0.00014 0.00000 0.01699 0.01761 -0.12526 D15 -1.18124 0.00041 0.00000 0.04451 0.04608 -1.13516 D16 1.95764 0.00031 0.00000 0.04117 0.04300 2.00063 D17 0.32367 0.00020 0.00000 0.03519 0.03784 0.36151 D18 1.76949 -0.00008 0.00000 0.06964 0.06954 1.83904 D19 -1.36938 0.00002 0.00000 0.07298 0.07262 -1.29676 D20 -0.31670 -0.00012 0.00000 -0.00646 -0.00663 -0.32334 D21 1.30110 -0.00016 0.00000 -0.03743 -0.03760 1.26350 D22 -0.77007 -0.00012 0.00000 -0.04012 -0.04103 -0.81110 D23 -2.66868 -0.00020 0.00000 -0.04004 -0.04105 -2.70973 D24 -0.78221 -0.00015 0.00000 -0.02705 -0.02494 -0.80715 D25 -2.85337 -0.00010 0.00000 -0.02974 -0.02838 -2.88176 D26 1.53120 -0.00019 0.00000 -0.02965 -0.02840 1.50280 D27 -2.70169 0.00032 0.00000 0.00299 0.00411 -2.69758 D28 1.51033 0.00036 0.00000 0.00030 0.00067 1.51100 D29 -0.38828 0.00028 0.00000 0.00038 0.00065 -0.38762 D30 1.40145 -0.00012 0.00000 -0.06272 -0.06372 1.33772 D31 -2.79998 -0.00030 0.00000 -0.05031 -0.05097 -2.85095 D32 -0.87145 -0.00029 0.00000 -0.06444 -0.06612 -0.93757 D33 1.55462 0.00026 0.00000 -0.01136 -0.01110 1.54352 D34 -1.54274 0.00028 0.00000 0.00181 0.00113 -1.54162 D35 1.60520 0.00033 0.00000 0.00228 0.00154 1.60675 D36 -1.40050 0.00002 0.00000 -0.01600 -0.01635 -1.41684 D37 3.12554 0.00004 0.00000 0.00070 0.00066 3.12620 D38 -0.00117 0.00013 0.00000 -0.00204 -0.00211 -0.00328 D39 1.74788 0.00007 0.00000 -0.01549 -0.01590 1.73198 D40 -0.00927 0.00010 0.00000 0.00121 0.00110 -0.00817 D41 -3.13598 0.00018 0.00000 -0.00153 -0.00166 -3.13764 D42 -0.34501 -0.00012 0.00000 0.02075 0.02161 -0.32341 D43 -2.50601 -0.00022 0.00000 0.00331 0.00382 -2.50218 D44 0.62483 -0.00019 0.00000 0.00127 0.00172 0.62655 D45 -1.35237 -0.00003 0.00000 0.00200 0.00240 -1.34997 D46 2.76982 -0.00013 0.00000 -0.01544 -0.01538 2.75444 D47 -0.38252 -0.00010 0.00000 -0.01748 -0.01749 -0.40001 D48 1.80337 0.00005 0.00000 -0.00062 -0.00024 1.80313 D49 -0.35762 -0.00005 0.00000 -0.01805 -0.01802 -0.37564 D50 2.77322 -0.00002 0.00000 -0.02009 -0.02013 2.75309 D51 0.22229 -0.00001 0.00000 0.00312 0.00179 0.22408 D52 1.18449 0.00002 0.00000 0.00282 0.00208 1.18657 D53 -1.93680 -0.00003 0.00000 0.00475 0.00420 -1.93261 D54 -0.98041 0.00000 0.00000 0.00419 0.00395 -0.97646 D55 -0.01821 0.00002 0.00000 0.00390 0.00424 -0.01397 D56 -3.13950 -0.00003 0.00000 0.00582 0.00635 -3.13315 D57 2.14989 0.00003 0.00000 0.00205 0.00175 2.15163 D58 3.11208 0.00005 0.00000 0.00176 0.00204 3.11412 D59 -0.00921 0.00000 0.00000 0.00368 0.00415 -0.00505 D60 -0.35098 0.00005 0.00000 0.00216 0.00214 -0.34884 D61 -1.86335 0.00009 0.00000 0.00141 0.00182 -1.86153 D62 1.25927 0.00013 0.00000 -0.00041 -0.00019 1.25908 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.196827 0.001800 NO RMS Displacement 0.030549 0.001200 NO Predicted change in Energy=-1.054425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920470 -1.079635 1.304350 2 1 0 0.019860 -1.602732 1.525899 3 1 0 -1.730270 -1.727339 0.945613 4 6 0 -1.070763 0.228301 1.458121 5 1 0 -2.017495 0.741759 1.237813 6 1 0 -0.255260 0.876526 1.809607 7 6 0 -3.131353 -1.426679 -1.824606 8 1 0 -2.062613 -1.367797 -2.079021 9 1 0 -3.541789 -2.443469 -1.773360 10 6 0 -3.884986 -0.348443 -1.600679 11 1 0 -4.958355 -0.458842 -1.362324 12 6 0 -3.417110 1.023561 -1.654531 13 1 0 -4.208768 1.775464 -1.825027 14 6 0 -2.150401 1.410064 -1.502853 15 1 0 -1.325776 0.710549 -1.306070 16 1 0 -1.858206 2.467454 -1.546420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098606 0.000000 3 H 1.097264 1.848030 0.000000 4 C 1.325492 2.132307 2.126533 0.000000 5 H 2.127291 3.119367 2.502864 1.099307 0.000000 6 H 2.127053 2.510558 3.114844 1.099446 1.857574 7 C 3.846922 4.602935 3.118901 4.214414 3.914233 8 H 3.582559 4.169812 3.064006 4.005330 3.931114 9 H 4.266574 4.927199 3.344736 4.866908 4.640724 10 C 4.214521 5.157184 3.609399 4.196277 3.568348 11 H 4.878631 5.867958 4.166076 4.851850 4.104974 12 C 4.405862 5.368921 4.144108 3.978239 3.225521 13 H 5.362602 6.365706 5.107742 4.797901 3.905281 14 C 3.948635 4.791692 4.001850 3.365940 2.824101 15 H 3.191132 3.896415 3.343201 2.817507 2.636435 16 H 4.646297 5.434398 4.880869 3.828986 3.279534 6 7 8 9 10 6 H 0.000000 7 C 5.175342 0.000000 8 H 4.839932 1.100181 0.000000 9 H 5.887384 1.097700 1.854308 0.000000 10 C 5.128889 1.334428 2.142180 2.129962 0.000000 11 H 5.827817 2.118572 3.118521 2.472722 1.105044 12 C 4.692458 2.472703 2.780908 3.471306 1.450588 13 H 5.445078 3.378542 3.814523 4.271643 2.160127 14 C 3.853390 3.018759 2.838343 4.105954 2.471984 15 H 3.298635 2.845476 2.336644 3.882899 2.785285 16 H 4.045170 4.106405 3.877448 5.196453 3.469879 11 12 13 14 15 11 H 0.000000 12 C 2.158319 0.000000 13 H 2.401687 1.105057 0.000000 14 C 3.375969 1.333020 2.115228 0.000000 15 H 3.816578 2.143147 3.116890 1.099114 0.000000 16 H 4.267086 2.127603 2.466093 1.097883 1.851476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507281 -0.710029 0.021137 2 1 0 -3.335753 -1.048378 0.658388 3 1 0 -1.809989 -1.501675 -0.280643 4 6 0 -2.358327 0.551514 -0.357347 5 1 0 -1.528072 0.879246 -0.999019 6 1 0 -3.053554 1.344561 -0.046672 7 6 0 1.235390 -1.518371 0.392358 8 1 0 0.768986 -1.271003 1.357591 9 1 0 1.318767 -2.591649 0.177720 10 6 0 1.678106 -0.591116 -0.459052 11 1 0 2.152935 -0.890302 -1.410969 12 6 0 1.607699 0.841766 -0.244351 13 1 0 2.334057 1.433179 -0.830683 14 6 0 0.748651 1.455625 0.569378 15 1 0 -0.011627 0.922259 1.157212 16 1 0 0.738824 2.547429 0.684339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2631689 1.7442741 1.3605226 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2247205203 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000213 0.000202 -0.000165 Ang= -0.04 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) = 0.757420196009E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747589 -0.001088710 0.000578737 2 1 -0.000110742 0.000301032 -0.000175104 3 1 -0.000683385 -0.000802043 -0.000386934 4 6 0.001179210 0.000524540 0.000416581 5 1 0.000868169 0.000658627 -0.000169031 6 1 -0.001290673 0.000203315 0.000017950 7 6 0.001326786 -0.000336240 -0.000388926 8 1 -0.001497982 0.000056477 0.000566498 9 1 0.000105488 0.000032607 -0.000086694 10 6 -0.000351495 0.000419474 -0.000166193 11 1 0.000064549 -0.000082723 -0.000053772 12 6 -0.002061730 -0.000709731 -0.000434573 13 1 -0.000226217 -0.000262457 -0.000215856 14 6 0.002449442 0.001171486 0.000952023 15 1 -0.000658088 -0.000156793 -0.000181789 16 1 0.000139080 0.000071138 -0.000272917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449442 RMS 0.000752316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050250 RMS 0.000337957 Search for a saddle point. Step number 76 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00124 0.00007 0.00162 0.00238 0.00985 Eigenvalues --- 0.01336 0.01468 0.01525 0.01693 0.01763 Eigenvalues --- 0.01886 0.02065 0.02239 0.02315 0.02492 Eigenvalues --- 0.02709 0.03646 0.03939 0.04094 0.04670 Eigenvalues --- 0.05714 0.06299 0.07435 0.08126 0.08571 Eigenvalues --- 0.09111 0.09931 0.11027 0.24239 0.25014 Eigenvalues --- 0.26389 0.30249 0.32848 0.34049 0.35006 Eigenvalues --- 0.35509 0.36577 0.37130 0.41115 0.59947 Eigenvalues --- 0.70929 0.77905 Eigenvectors required to have negative eigenvalues: R4 R10 R5 R8 D10 1 0.46353 0.40169 0.30622 0.19663 0.18047 A12 D7 A10 D18 D4 1 0.17860 0.16731 -0.16107 0.15079 -0.14834 RFO step: Lambda0=2.470103279D-04 Lambda=-1.65657420D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.02671135 RMS(Int)= 0.00099391 Iteration 2 RMS(Cart)= 0.00080221 RMS(Int)= 0.00061676 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00061676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07606 -0.00044 0.00000 0.00098 0.00140 2.07747 R2 2.07353 0.00114 0.00000 -0.00346 -0.00342 2.07011 R3 2.50482 0.00139 0.00000 0.00262 0.00267 2.50749 R4 7.87980 0.00016 0.00000 -0.17789 -0.17841 7.70139 R5 6.82078 0.00016 0.00000 0.04746 0.04784 6.86861 R6 2.07739 0.00003 0.00000 -0.00112 0.00015 2.07754 R7 2.07765 -0.00068 0.00000 -0.00214 -0.00159 2.07607 R8 6.36070 -0.00005 0.00000 0.05702 0.05654 6.41725 R9 6.09535 0.00054 0.00000 0.17312 0.17460 6.26995 R10 6.23352 -0.00017 0.00000 -0.04439 -0.04510 6.18842 R11 2.07904 -0.00145 0.00000 0.00265 0.00245 2.08149 R12 2.07435 -0.00007 0.00000 0.00024 0.00024 2.07460 R13 2.52170 0.00024 0.00000 -0.00100 -0.00129 2.52041 R14 2.08823 -0.00007 0.00000 -0.00001 -0.00001 2.08822 R15 2.74121 0.00008 0.00000 -0.00464 -0.00459 2.73662 R16 2.08825 0.00002 0.00000 0.00066 0.00066 2.08892 R17 2.51904 0.00205 0.00000 0.00432 0.00295 2.52199 R18 2.07702 -0.00042 0.00000 0.00167 0.00125 2.07828 R19 2.07470 0.00012 0.00000 0.00023 0.00023 2.07492 A1 2.00045 0.00013 0.00000 -0.00979 -0.00865 1.99180 A2 2.14539 -0.00022 0.00000 0.00567 0.00595 2.15134 A3 2.13734 0.00009 0.00000 0.00412 0.00268 2.14002 A4 0.89100 -0.00020 0.00000 0.04624 0.04650 0.93749 A5 2.03276 -0.00006 0.00000 -0.02614 -0.02711 2.00566 A6 2.13565 -0.00018 0.00000 0.00450 0.00392 2.13957 A7 2.13503 0.00041 0.00000 0.00279 0.00168 2.13670 A8 1.85538 -0.00006 0.00000 -0.02708 -0.02720 1.82819 A9 2.01250 -0.00023 0.00000 -0.00730 -0.00562 2.00688 A10 0.90648 -0.00003 0.00000 0.07068 0.07121 0.97770 A11 1.88824 -0.00016 0.00000 -0.03316 -0.03407 1.85417 A12 2.20707 0.00020 0.00000 -0.08131 -0.08108 2.12599 A13 0.96143 0.00013 0.00000 0.03448 0.03519 0.99662 A14 2.00820 -0.00005 0.00000 -0.00114 -0.00105 2.00715 A15 2.14621 -0.00012 0.00000 0.00203 0.00186 2.14807 A16 2.12875 0.00017 0.00000 -0.00090 -0.00081 2.12795 A17 1.85689 0.00038 0.00000 0.03388 0.03343 1.89032 A18 1.01520 -0.00022 0.00000 -0.01347 -0.01287 1.00233 A19 1.97092 0.00000 0.00000 0.00850 0.00816 1.97908 A20 1.76703 0.00018 0.00000 0.00428 0.00384 1.77087 A21 2.09907 -0.00004 0.00000 0.00136 0.00135 2.10042 A22 2.18444 -0.00001 0.00000 -0.00232 -0.00272 2.18172 A23 1.99962 0.00004 0.00000 0.00096 0.00137 2.00098 A24 1.59483 0.00015 0.00000 -0.01036 -0.01055 1.58428 A25 2.10442 0.00015 0.00000 -0.00218 -0.00193 2.10249 A26 1.05981 -0.00017 0.00000 0.01397 0.01397 1.07379 A27 2.00228 -0.00022 0.00000 -0.00325 -0.00305 1.99923 A28 2.18525 0.00009 0.00000 0.00410 0.00446 2.18971 A29 2.09558 0.00013 0.00000 -0.00087 -0.00143 2.09415 A30 1.87873 -0.00017 0.00000 0.00058 0.00028 1.87902 A31 0.90002 0.00010 0.00000 -0.01358 -0.01297 0.88705 A32 1.86261 0.00010 0.00000 0.01287 0.01280 1.87541 A33 2.15170 -0.00026 0.00000 0.00226 0.00248 2.15419 A34 2.12662 0.00013 0.00000 -0.00497 -0.00530 2.12131 A35 2.00467 0.00013 0.00000 0.00269 0.00279 2.00746 A36 1.96121 -0.00017 0.00000 0.02330 0.02265 1.98386 D1 1.04295 -0.00015 0.00000 0.02004 0.01997 1.06292 D2 -2.10029 0.00001 0.00000 0.01507 0.01490 -2.08539 D3 -2.49486 -0.00002 0.00000 0.07593 0.07557 -2.41930 D4 0.64837 -0.00018 0.00000 0.08087 0.08059 0.72896 D5 -3.13674 -0.00022 0.00000 0.00154 0.00180 -3.13493 D6 0.01106 -0.00021 0.00000 0.00485 0.00490 0.01596 D7 2.18838 -0.00017 0.00000 -0.06656 -0.06675 2.12162 D8 0.00308 -0.00005 0.00000 -0.00383 -0.00370 -0.00062 D9 -3.13231 -0.00004 0.00000 -0.00052 -0.00060 -3.13291 D10 -0.95499 0.00000 0.00000 -0.07193 -0.07225 -1.02724 D11 -0.67614 -0.00015 0.00000 0.02686 0.02641 -0.64973 D12 2.04919 -0.00002 0.00000 -0.03483 -0.03443 2.01476 D13 -2.27168 -0.00011 0.00000 -0.04015 -0.03957 -2.31125 D14 -0.12526 0.00005 0.00000 -0.03194 -0.03121 -0.15647 D15 -1.13516 0.00031 0.00000 -0.03589 -0.03493 -1.17009 D16 2.00063 0.00031 0.00000 -0.03896 -0.03779 1.96284 D17 0.36151 0.00036 0.00000 -0.02979 -0.02738 0.33412 D18 1.83904 0.00015 0.00000 -0.05964 -0.05958 1.77945 D19 -1.29676 0.00016 0.00000 -0.05658 -0.05673 -1.35349 D20 -0.32334 0.00006 0.00000 0.00967 0.00946 -0.31388 D21 1.26350 -0.00021 0.00000 0.01038 0.01014 1.27364 D22 -0.81110 -0.00001 0.00000 0.00692 0.00609 -0.80501 D23 -2.70973 -0.00010 0.00000 0.01360 0.01274 -2.69699 D24 -0.80715 -0.00003 0.00000 -0.00851 -0.00695 -0.81410 D25 -2.88176 0.00018 0.00000 -0.01198 -0.01099 -2.89275 D26 1.50280 0.00008 0.00000 -0.00530 -0.00434 1.49846 D27 -2.69758 0.00015 0.00000 -0.02911 -0.02813 -2.72571 D28 1.51100 0.00036 0.00000 -0.03257 -0.03218 1.47883 D29 -0.38762 0.00026 0.00000 -0.02590 -0.02553 -0.41316 D30 1.33772 -0.00021 0.00000 0.03897 0.03806 1.37578 D31 -2.85095 -0.00031 0.00000 0.02700 0.02639 -2.82457 D32 -0.93757 -0.00028 0.00000 0.03274 0.03134 -0.90622 D33 1.54352 0.00033 0.00000 -0.00800 -0.00778 1.53574 D34 -1.54162 0.00010 0.00000 0.01216 0.01168 -1.52993 D35 1.60675 0.00008 0.00000 0.01189 0.01144 1.61819 D36 -1.41684 0.00003 0.00000 0.00439 0.00412 -1.41273 D37 3.12620 0.00011 0.00000 0.00082 0.00065 3.12685 D38 -0.00328 0.00011 0.00000 0.00129 0.00121 -0.00207 D39 1.73198 0.00001 0.00000 0.00411 0.00386 1.73584 D40 -0.00817 0.00010 0.00000 0.00054 0.00040 -0.00777 D41 -3.13764 0.00009 0.00000 0.00101 0.00095 -3.13669 D42 -0.32341 0.00004 0.00000 -0.01443 -0.01368 -0.33709 D43 -2.50218 -0.00015 0.00000 -0.00479 -0.00442 -2.50660 D44 0.62655 -0.00009 0.00000 -0.00685 -0.00646 0.62009 D45 -1.34997 0.00019 0.00000 -0.00121 -0.00098 -1.35095 D46 2.75444 0.00000 0.00000 0.00843 0.00828 2.76272 D47 -0.40001 0.00006 0.00000 0.00638 0.00624 -0.39377 D48 1.80313 0.00019 0.00000 -0.00077 -0.00045 1.80268 D49 -0.37564 0.00000 0.00000 0.00887 0.00881 -0.36683 D50 2.75309 0.00006 0.00000 0.00682 0.00677 2.75986 D51 0.22408 0.00001 0.00000 0.00609 0.00520 0.22928 D52 1.18657 0.00004 0.00000 -0.01000 -0.01038 1.17619 D53 -1.93261 -0.00007 0.00000 -0.00880 -0.00903 -1.94163 D54 -0.97646 0.00001 0.00000 0.01165 0.01128 -0.96518 D55 -0.01397 0.00005 0.00000 -0.00444 -0.00430 -0.01827 D56 -3.13315 -0.00006 0.00000 -0.00324 -0.00294 -3.13609 D57 2.15163 0.00008 0.00000 0.00948 0.00913 2.16076 D58 3.11412 0.00011 0.00000 -0.00661 -0.00645 3.10767 D59 -0.00505 0.00000 0.00000 -0.00541 -0.00510 -0.01015 D60 -0.34884 0.00011 0.00000 -0.00896 -0.00893 -0.35777 D61 -1.86153 0.00008 0.00000 0.00163 0.00198 -1.85955 D62 1.25908 0.00019 0.00000 0.00041 0.00060 1.25968 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.179957 0.001800 NO RMS Displacement 0.026675 0.001200 NO Predicted change in Energy= 2.386935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919026 -1.080982 1.291452 2 1 0 0.036937 -1.602064 1.443686 3 1 0 -1.738925 -1.733787 0.972644 4 6 0 -1.075845 0.222659 1.482784 5 1 0 -2.038818 0.731490 1.333042 6 1 0 -0.249457 0.875833 1.794850 7 6 0 -3.129488 -1.425163 -1.809729 8 1 0 -2.055048 -1.371128 -2.046178 9 1 0 -3.541975 -2.441071 -1.754827 10 6 0 -3.886133 -0.345057 -1.610391 11 1 0 -4.963587 -0.451292 -1.389214 12 6 0 -3.414289 1.022679 -1.672262 13 1 0 -4.204624 1.773234 -1.856551 14 6 0 -2.148238 1.412975 -1.511375 15 1 0 -1.323138 0.718810 -1.294918 16 1 0 -1.862099 2.471604 -1.566503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099349 0.000000 3 H 1.095457 1.841987 0.000000 4 C 1.326907 2.137622 2.127815 0.000000 5 H 2.130897 3.125136 2.509465 1.099386 0.000000 6 H 2.128582 2.518990 3.115229 1.098608 1.853622 7 C 3.823862 4.543374 3.125782 4.215852 3.964559 8 H 3.537584 4.075400 3.056917 3.994067 3.980000 9 H 4.243762 4.872682 3.345197 4.864091 4.675421 10 C 4.214974 5.128151 3.634714 4.217553 3.638039 11 H 4.892949 5.861300 4.197810 4.880279 4.167004 12 C 4.408551 5.339416 4.171388 4.007826 3.317915 13 H 5.371371 6.346262 5.136460 4.831636 3.993677 14 C 3.947989 4.753718 4.029888 3.395860 2.926961 15 H 3.176770 3.838778 3.365999 2.832481 2.723699 16 H 4.655981 5.409468 4.914036 3.869638 3.386235 6 7 8 9 10 6 H 0.000000 7 C 5.155788 0.000000 8 H 4.802341 1.101476 0.000000 9 H 5.868793 1.097829 1.854891 0.000000 10 C 5.129488 1.333746 2.143737 2.128987 0.000000 11 H 5.841450 2.118768 3.120465 2.472625 1.105039 12 C 4.696656 2.468185 2.778067 3.467086 1.448160 13 H 5.457234 3.374590 3.813614 4.267297 2.156198 14 C 3.850325 3.017763 2.836534 4.105538 2.474017 15 H 3.274769 2.850360 2.338359 3.888394 2.792898 16 H 4.055340 4.104903 3.877358 5.195366 3.468749 11 12 13 14 15 11 H 0.000000 12 C 2.157089 0.000000 13 H 2.396445 1.105408 0.000000 14 C 3.378847 1.334579 2.116048 0.000000 15 H 3.825036 2.146540 3.119328 1.099776 0.000000 16 H 4.265440 2.125997 2.461559 1.098003 1.853786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501618 -0.702155 0.035940 2 1 0 -3.286438 -1.032323 0.731363 3 1 0 -1.832816 -1.503199 -0.297313 4 6 0 -2.374090 0.553167 -0.374651 5 1 0 -1.588469 0.870050 -1.075390 6 1 0 -3.041710 1.355639 -0.032218 7 6 0 1.217457 -1.519643 0.385389 8 1 0 0.735533 -1.271227 1.344185 9 1 0 1.295150 -2.593241 0.169568 10 6 0 1.683178 -0.595611 -0.456126 11 1 0 2.171653 -0.896191 -1.400666 12 6 0 1.621466 0.834477 -0.236572 13 1 0 2.358596 1.420243 -0.815746 14 6 0 0.759862 1.457507 0.570010 15 1 0 -0.016077 0.934309 1.147669 16 1 0 0.767051 2.549489 0.684608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2595509 1.7373752 1.3572827 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1277067477 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001040 -0.000117 0.001712 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758244208743E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336042 0.000905474 0.001495207 2 1 -0.000151974 0.001326255 -0.000141785 3 1 -0.001974121 -0.001103562 -0.000870403 4 6 0.001316281 -0.001549148 -0.000348585 5 1 0.000797365 0.000014344 -0.000198847 6 1 -0.000618786 0.000204614 0.000345084 7 6 0.002392368 -0.001900506 -0.000648762 8 1 -0.002387066 0.000167622 0.000729995 9 1 0.000198851 0.000015419 -0.000098320 10 6 -0.000629095 -0.000415586 0.000033704 11 1 0.000052547 -0.000167056 -0.000052282 12 6 -0.000119811 0.002019563 -0.000062057 13 1 0.000057216 -0.000076915 -0.000380490 14 6 0.000501968 0.000458755 0.000754177 15 1 -0.001232450 0.000183179 -0.000404171 16 1 0.000460666 -0.000082451 -0.000152464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392368 RMS 0.000934261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322675 RMS 0.000471843 Search for a saddle point. Step number 77 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00491 0.00006 0.00031 0.00232 0.01002 Eigenvalues --- 0.01339 0.01466 0.01538 0.01733 0.01776 Eigenvalues --- 0.01897 0.02089 0.02250 0.02347 0.02507 Eigenvalues --- 0.02761 0.03672 0.04100 0.04287 0.04717 Eigenvalues --- 0.05791 0.06315 0.07458 0.08372 0.08625 Eigenvalues --- 0.09211 0.10018 0.11034 0.24592 0.25426 Eigenvalues --- 0.26639 0.30357 0.32963 0.34194 0.35073 Eigenvalues --- 0.35514 0.36571 0.37165 0.41416 0.59812 Eigenvalues --- 0.71082 0.77930 Eigenvectors required to have negative eigenvalues: D32 D24 D21 R9 D30 1 0.24617 0.23412 0.23379 -0.23226 0.23107 D27 D25 D22 D28 D14 1 0.22493 0.21017 0.20985 0.20098 0.19383 RFO step: Lambda0=8.696896585D-05 Lambda=-5.21486718D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.03129946 RMS(Int)= 0.00045639 Iteration 2 RMS(Cart)= 0.00033444 RMS(Int)= 0.00033810 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00033810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07747 -0.00097 0.00000 -0.00046 -0.00010 2.07736 R2 2.07011 0.00217 0.00000 0.00360 0.00370 2.07382 R3 2.50749 -0.00111 0.00000 0.00155 0.00165 2.50914 R4 7.70139 0.00025 0.00000 0.17077 0.17030 7.87169 R5 6.86861 -0.00044 0.00000 0.11845 0.11872 6.98733 R6 2.07754 -0.00019 0.00000 0.00131 0.00180 2.07933 R7 2.07607 -0.00038 0.00000 -0.00063 -0.00003 2.07603 R8 6.41725 0.00012 0.00000 0.07486 0.07483 6.49207 R9 6.26995 0.00044 0.00000 0.03670 0.03751 6.30746 R10 6.18842 0.00014 0.00000 0.15291 0.15224 6.34066 R11 2.08149 -0.00232 0.00000 -0.00502 -0.00515 2.07634 R12 2.07460 -0.00009 0.00000 -0.00020 -0.00020 2.07439 R13 2.52041 0.00158 0.00000 -0.00045 -0.00068 2.51973 R14 2.08822 -0.00005 0.00000 -0.00015 -0.00015 2.08807 R15 2.73662 0.00216 0.00000 -0.00030 -0.00036 2.73626 R16 2.08892 -0.00003 0.00000 -0.00038 -0.00038 2.08854 R17 2.52199 0.00024 0.00000 0.00074 0.00024 2.52223 R18 2.07828 -0.00085 0.00000 0.00010 0.00008 2.07836 R19 2.07492 0.00005 0.00000 -0.00045 -0.00045 2.07447 A1 1.99180 0.00064 0.00000 0.00865 0.00968 2.00147 A2 2.15134 -0.00100 0.00000 -0.00332 -0.00373 2.14762 A3 2.14002 0.00036 0.00000 -0.00533 -0.00595 2.13407 A4 0.93749 -0.00025 0.00000 -0.04295 -0.04259 0.89490 A5 2.00566 -0.00029 0.00000 0.03195 0.03147 2.03713 A6 2.13957 0.00007 0.00000 -0.00571 -0.00628 2.13329 A7 2.13670 0.00004 0.00000 0.00695 0.00620 2.14291 A8 1.82819 0.00022 0.00000 0.00286 0.00278 1.83096 A9 2.00688 -0.00011 0.00000 -0.00120 0.00010 2.00698 A10 0.97770 -0.00016 0.00000 -0.04772 -0.04761 0.93008 A11 1.85417 -0.00008 0.00000 0.03810 0.03767 1.89184 A12 2.12599 0.00018 0.00000 0.05645 0.05642 2.18241 A13 0.99662 0.00004 0.00000 -0.04243 -0.04193 0.95470 A14 2.00715 0.00016 0.00000 0.00023 0.00016 2.00732 A15 2.14807 -0.00071 0.00000 -0.00092 -0.00080 2.14727 A16 2.12795 0.00056 0.00000 0.00068 0.00062 2.12857 A17 1.89032 0.00049 0.00000 0.02476 0.02431 1.91463 A18 1.00233 -0.00011 0.00000 -0.01322 -0.01266 0.98968 A19 1.97908 -0.00005 0.00000 0.03635 0.03609 2.01517 A20 1.77087 0.00002 0.00000 -0.01754 -0.01767 1.75319 A21 2.10042 -0.00018 0.00000 -0.00122 -0.00118 2.09924 A22 2.18172 0.00012 0.00000 0.00020 -0.00012 2.18160 A23 2.00098 0.00006 0.00000 0.00098 0.00124 2.00223 A24 1.58428 -0.00006 0.00000 0.00969 0.00979 1.59407 A25 2.10249 0.00027 0.00000 0.01756 0.01745 2.11994 A26 1.07379 -0.00021 0.00000 -0.02314 -0.02314 1.05065 A27 1.99923 0.00014 0.00000 -0.00104 -0.00110 1.99813 A28 2.18971 -0.00020 0.00000 -0.00186 -0.00182 2.18789 A29 2.09415 0.00006 0.00000 0.00295 0.00297 2.09712 A30 1.87902 0.00014 0.00000 0.02342 0.02334 1.90236 A31 0.88705 -0.00006 0.00000 -0.00628 -0.00570 0.88135 A32 1.87541 -0.00010 0.00000 -0.01304 -0.01324 1.86217 A33 2.15419 -0.00014 0.00000 -0.00434 -0.00432 2.14987 A34 2.12131 0.00022 0.00000 0.00116 0.00116 2.12247 A35 2.00746 -0.00008 0.00000 0.00339 0.00332 2.01079 A36 1.98386 0.00011 0.00000 -0.00556 -0.00580 1.97805 D1 1.06292 -0.00006 0.00000 -0.03488 -0.03518 1.02773 D2 -2.08539 0.00014 0.00000 -0.03473 -0.03518 -2.12057 D3 -2.41930 0.00013 0.00000 -0.05129 -0.05163 -2.47093 D4 0.72896 -0.00006 0.00000 -0.05145 -0.05164 0.67732 D5 -3.13493 -0.00023 0.00000 -0.00025 -0.00016 -3.13510 D6 0.01596 -0.00028 0.00000 -0.00501 -0.00510 0.01086 D7 2.12162 -0.00016 0.00000 0.05438 0.05420 2.17582 D8 -0.00062 -0.00001 0.00000 -0.00004 -0.00010 -0.00072 D9 -3.13291 -0.00007 0.00000 -0.00479 -0.00504 -3.13795 D10 -1.02724 0.00005 0.00000 0.05460 0.05426 -0.97298 D11 -0.64973 0.00005 0.00000 -0.00965 -0.01026 -0.65998 D12 2.01476 0.00010 0.00000 0.05422 0.05473 2.06949 D13 -2.31125 -0.00011 0.00000 0.03134 0.03167 -2.27958 D14 -0.15647 -0.00005 0.00000 0.04031 0.04060 -0.11587 D15 -1.17009 -0.00008 0.00000 0.02831 0.02847 -1.14162 D16 1.96284 -0.00002 0.00000 0.03278 0.03308 1.99592 D17 0.33412 0.00007 0.00000 0.00366 0.00417 0.33829 D18 1.77945 0.00042 0.00000 0.04201 0.04278 1.82223 D19 -1.35349 0.00037 0.00000 0.03761 0.03821 -1.31529 D20 -0.31388 0.00016 0.00000 -0.00113 -0.00107 -0.31495 D21 1.27364 -0.00016 0.00000 0.00728 0.00731 1.28095 D22 -0.80501 0.00012 0.00000 0.03002 0.03008 -0.77492 D23 -2.69699 0.00015 0.00000 0.01619 0.01597 -2.68102 D24 -0.81410 -0.00012 0.00000 0.01214 0.01226 -0.80183 D25 -2.89275 0.00016 0.00000 0.03488 0.03504 -2.85771 D26 1.49846 0.00019 0.00000 0.02104 0.02092 1.51938 D27 -2.72571 -0.00003 0.00000 0.04025 0.04061 -2.68510 D28 1.47883 0.00026 0.00000 0.06298 0.06339 1.54221 D29 -0.41316 0.00029 0.00000 0.04915 0.04927 -0.36389 D30 1.37578 -0.00029 0.00000 -0.00163 -0.00200 1.37378 D31 -2.82457 -0.00006 0.00000 0.00980 0.00985 -2.81471 D32 -0.90622 -0.00018 0.00000 -0.00293 -0.00327 -0.90949 D33 1.53574 0.00035 0.00000 0.04447 0.04470 1.58044 D34 -1.52993 -0.00017 0.00000 -0.00658 -0.00672 -1.53666 D35 1.61819 -0.00026 0.00000 -0.00455 -0.00461 1.61358 D36 -1.41273 0.00012 0.00000 0.03730 0.03716 -1.37556 D37 3.12685 0.00014 0.00000 -0.00356 -0.00376 3.12309 D38 -0.00207 -0.00003 0.00000 0.00118 0.00114 -0.00093 D39 1.73584 0.00003 0.00000 0.03948 0.03942 1.77526 D40 -0.00777 0.00004 0.00000 -0.00138 -0.00150 -0.00927 D41 -3.13669 -0.00013 0.00000 0.00335 0.00339 -3.13329 D42 -0.33709 0.00028 0.00000 0.00300 0.00330 -0.33379 D43 -2.50660 -0.00004 0.00000 -0.02225 -0.02199 -2.52859 D44 0.62009 0.00006 0.00000 -0.01830 -0.01793 0.60216 D45 -1.35095 0.00043 0.00000 0.03164 0.03148 -1.31947 D46 2.76272 0.00010 0.00000 0.00639 0.00620 2.76892 D47 -0.39377 0.00020 0.00000 0.01034 0.01026 -0.38352 D48 1.80268 0.00027 0.00000 0.03616 0.03615 1.83883 D49 -0.36683 -0.00006 0.00000 0.01090 0.01086 -0.35597 D50 2.75986 0.00004 0.00000 0.01485 0.01492 2.77478 D51 0.22928 -0.00001 0.00000 -0.00847 -0.00863 0.22065 D52 1.17619 0.00001 0.00000 -0.00198 -0.00186 1.17432 D53 -1.94163 -0.00018 0.00000 -0.01336 -0.01332 -1.95495 D54 -0.96518 0.00011 0.00000 -0.00194 -0.00218 -0.96736 D55 -0.01827 0.00013 0.00000 0.00455 0.00458 -0.01369 D56 -3.13609 -0.00007 0.00000 -0.00683 -0.00687 3.14022 D57 2.16076 0.00021 0.00000 0.00217 0.00206 2.16282 D58 3.10767 0.00024 0.00000 0.00867 0.00882 3.11649 D59 -0.01015 0.00004 0.00000 -0.00272 -0.00263 -0.01278 D60 -0.35777 0.00004 0.00000 0.01224 0.01274 -0.34503 D61 -1.85955 -0.00025 0.00000 -0.02157 -0.02128 -1.88084 D62 1.25968 -0.00006 0.00000 -0.01088 -0.01052 1.24916 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.136447 0.001800 NO RMS Displacement 0.031296 0.001200 NO Predicted change in Energy=-2.004911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874412 -1.083894 1.320318 2 1 0 0.076673 -1.599292 1.515891 3 1 0 -1.682690 -1.734117 0.962237 4 6 0 -1.043344 0.219768 1.507206 5 1 0 -2.003432 0.720905 1.312699 6 1 0 -0.239271 0.878876 1.862087 7 6 0 -3.156617 -1.421153 -1.824567 8 1 0 -2.080417 -1.371101 -2.040294 9 1 0 -3.574717 -2.435234 -1.781840 10 6 0 -3.911397 -0.338093 -1.636949 11 1 0 -4.993760 -0.440684 -1.439703 12 6 0 -3.432028 1.027256 -1.688290 13 1 0 -4.217027 1.781448 -1.879216 14 6 0 -2.164518 1.407836 -1.515018 15 1 0 -1.348439 0.702671 -1.299707 16 1 0 -1.868357 2.463549 -1.568343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099294 0.000000 3 H 1.097417 1.849343 0.000000 4 C 1.327780 2.136234 2.126834 0.000000 5 H 2.128860 3.122729 2.500567 1.100336 0.000000 6 H 2.132929 2.522100 3.117840 1.098589 1.854467 7 C 3.900321 4.652371 3.168072 4.273085 3.969973 8 H 3.581989 4.165521 3.050436 4.023821 3.952844 9 H 4.329105 4.990640 3.406066 4.926937 4.691090 10 C 4.304059 5.237913 3.697538 4.292161 3.669091 11 H 5.000046 5.982241 4.290160 4.972550 4.226945 12 C 4.477731 5.429228 4.208404 4.070508 3.337764 13 H 5.442451 6.433663 5.182270 4.896831 4.026546 14 C 3.989012 4.822050 4.029990 3.435458 2.914413 15 H 3.206407 3.906094 3.341564 2.864443 2.693327 16 H 4.681521 5.459150 4.904968 3.895408 3.369786 6 7 8 9 10 6 H 0.000000 7 C 5.233781 0.000000 8 H 4.866292 1.098750 0.000000 9 H 5.948675 1.097722 1.852596 0.000000 10 C 5.216204 1.333384 2.140626 2.128932 0.000000 11 H 5.937022 2.117672 3.116721 2.471633 1.104962 12 C 4.777122 2.467617 2.775406 3.466692 1.447967 13 H 5.534847 3.374035 3.811773 4.266434 2.155123 14 C 3.923164 3.013845 2.829395 4.102322 2.472796 15 H 3.355331 2.838242 2.320515 3.877527 2.786696 16 H 4.114969 4.100753 3.869399 5.191852 3.468128 11 12 13 14 15 11 H 0.000000 12 C 2.157695 0.000000 13 H 2.394651 1.105206 0.000000 14 C 3.380430 1.334708 2.117787 0.000000 15 H 3.822986 2.144224 3.119036 1.099819 0.000000 16 H 4.268402 2.126591 2.465391 1.097764 1.855579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550851 -0.706558 0.039340 2 1 0 -3.366658 -1.036210 0.698305 3 1 0 -1.854359 -1.500157 -0.259701 4 6 0 -2.415550 0.548145 -0.373472 5 1 0 -1.596788 0.862161 -1.038123 6 1 0 -3.105773 1.349648 -0.076682 7 6 0 1.249440 -1.517510 0.374972 8 1 0 0.745022 -1.276896 1.320973 9 1 0 1.345380 -2.589649 0.159782 10 6 0 1.723216 -0.586255 -0.453409 11 1 0 2.238727 -0.880017 -1.385553 12 6 0 1.641818 0.842186 -0.230840 13 1 0 2.381252 1.436910 -0.797428 14 6 0 0.762701 1.450484 0.568268 15 1 0 -0.008476 0.910111 1.136498 16 1 0 0.757028 2.541149 0.692775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2912869 1.6802207 1.3218532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7358352767 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001550 0.000590 -0.001822 Ang= -0.28 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) = 0.756407648458E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613480 0.002153178 0.001427339 2 1 -0.000612884 0.000805520 -0.000328262 3 1 -0.000402469 -0.000759747 -0.000492791 4 6 0.000267298 -0.002306771 -0.000401906 5 1 0.001314459 0.000151072 -0.000084609 6 1 -0.000567709 -0.000211128 0.000053265 7 6 0.001227579 -0.002376782 -0.000478196 8 1 -0.000511303 0.000115906 0.000383826 9 1 0.000089786 -0.000090161 -0.000001966 10 6 -0.001307693 -0.000295454 -0.000089730 11 1 -0.000007648 -0.000051756 0.000146581 12 6 -0.000053173 0.002086795 -0.000071876 13 1 0.000150935 0.000161477 -0.000196369 14 6 0.000290799 0.000123392 0.000064757 15 1 -0.000992259 0.000553886 -0.000083160 16 1 0.000500802 -0.000059427 0.000153095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376782 RMS 0.000824478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552941 RMS 0.000450599 Search for a saddle point. Step number 78 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00571 0.00005 0.00019 0.00231 0.01003 Eigenvalues --- 0.01335 0.01465 0.01530 0.01728 0.01766 Eigenvalues --- 0.01891 0.02074 0.02242 0.02337 0.02469 Eigenvalues --- 0.02725 0.03643 0.04071 0.04234 0.04672 Eigenvalues --- 0.05715 0.06282 0.07380 0.08302 0.08600 Eigenvalues --- 0.09140 0.09934 0.10986 0.24165 0.25070 Eigenvalues --- 0.26214 0.30223 0.32927 0.34182 0.35055 Eigenvalues --- 0.35511 0.36572 0.37161 0.41372 0.59573 Eigenvalues --- 0.71024 0.77858 Eigenvectors required to have negative eigenvalues: R9 D32 D30 D24 D21 1 -0.30117 0.24676 0.23036 0.23016 0.22647 D27 R5 D25 A36 D22 1 0.21218 -0.20779 0.19392 -0.19099 0.19024 RFO step: Lambda0=1.003183585D-04 Lambda=-4.23173307D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03005400 RMS(Int)= 0.00060361 Iteration 2 RMS(Cart)= 0.00045754 RMS(Int)= 0.00044115 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00044115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07736 -0.00087 0.00000 -0.00175 -0.00116 2.07621 R2 2.07382 0.00092 0.00000 -0.00401 -0.00378 2.07004 R3 2.50914 -0.00212 0.00000 -0.00215 -0.00209 2.50705 R4 7.87169 -0.00007 0.00000 0.18382 0.18306 8.05475 R5 6.98733 -0.00007 0.00000 0.10977 0.11048 7.09781 R6 2.07933 -0.00061 0.00000 -0.00065 0.00002 2.07935 R7 2.07603 -0.00054 0.00000 -0.00060 0.00007 2.07610 R8 6.49207 0.00009 0.00000 0.05561 0.05535 6.54743 R9 6.30746 0.00043 0.00000 -0.00481 -0.00381 6.30365 R10 6.34066 0.00001 0.00000 0.15618 0.15543 6.49609 R11 2.07634 -0.00059 0.00000 0.00183 0.00163 2.07797 R12 2.07439 0.00005 0.00000 -0.00008 -0.00008 2.07432 R13 2.51973 0.00227 0.00000 0.00132 0.00096 2.52069 R14 2.08807 0.00004 0.00000 -0.00013 -0.00013 2.08794 R15 2.73626 0.00255 0.00000 0.00362 0.00364 2.73990 R16 2.08854 0.00004 0.00000 -0.00053 -0.00053 2.08801 R17 2.52223 0.00018 0.00000 0.00124 0.00052 2.52275 R18 2.07836 -0.00089 0.00000 -0.00189 -0.00196 2.07640 R19 2.07447 0.00007 0.00000 -0.00032 -0.00032 2.07415 A1 2.00147 0.00017 0.00000 -0.00159 -0.00005 2.00142 A2 2.14762 -0.00061 0.00000 0.00183 0.00128 2.14890 A3 2.13407 0.00043 0.00000 -0.00022 -0.00121 2.13286 A4 0.89490 0.00010 0.00000 -0.04335 -0.04292 0.85198 A5 2.03713 -0.00020 0.00000 0.02625 0.02519 2.06232 A6 2.13329 0.00031 0.00000 -0.00128 -0.00206 2.13124 A7 2.14291 -0.00024 0.00000 -0.00113 -0.00193 2.14098 A8 1.83096 0.00036 0.00000 0.00532 0.00534 1.83631 A9 2.00698 -0.00006 0.00000 0.00242 0.00399 2.01097 A10 0.93008 -0.00017 0.00000 -0.05139 -0.05119 0.87889 A11 1.89184 -0.00005 0.00000 0.03973 0.03935 1.93119 A12 2.18241 0.00023 0.00000 0.06427 0.06424 2.24665 A13 0.95470 0.00009 0.00000 -0.04444 -0.04405 0.91065 A14 2.00732 0.00015 0.00000 -0.00004 -0.00004 2.00728 A15 2.14727 -0.00055 0.00000 -0.00002 -0.00004 2.14723 A16 2.12857 0.00040 0.00000 0.00007 0.00008 2.12865 A17 1.91463 -0.00001 0.00000 0.01380 0.01320 1.92784 A18 0.98968 0.00009 0.00000 -0.00850 -0.00765 0.98203 A19 2.01517 -0.00007 0.00000 0.02992 0.02953 2.04470 A20 1.75319 -0.00018 0.00000 -0.01738 -0.01765 1.73554 A21 2.09924 -0.00015 0.00000 0.00056 0.00052 2.09976 A22 2.18160 0.00010 0.00000 -0.00176 -0.00201 2.17959 A23 2.00223 0.00006 0.00000 0.00116 0.00144 2.00367 A24 1.59407 -0.00016 0.00000 0.00783 0.00786 1.60193 A25 2.11994 0.00016 0.00000 0.00759 0.00754 2.12748 A26 1.05065 -0.00017 0.00000 -0.01724 -0.01720 1.03344 A27 1.99813 0.00038 0.00000 0.00209 0.00209 2.00022 A28 2.18789 -0.00027 0.00000 -0.00356 -0.00343 2.18446 A29 2.09712 -0.00011 0.00000 0.00146 0.00134 2.09846 A30 1.90236 0.00005 0.00000 0.01536 0.01516 1.91751 A31 0.88135 -0.00004 0.00000 0.00337 0.00401 0.88536 A32 1.86217 -0.00021 0.00000 -0.02270 -0.02282 1.83934 A33 2.14987 -0.00011 0.00000 -0.00558 -0.00572 2.14415 A34 2.12247 0.00030 0.00000 0.00785 0.00791 2.13038 A35 2.01079 -0.00019 0.00000 -0.00225 -0.00217 2.00862 A36 1.97805 0.00015 0.00000 -0.01711 -0.01729 1.96076 D1 1.02773 -0.00008 0.00000 -0.04307 -0.04376 0.98398 D2 -2.12057 0.00000 0.00000 -0.04001 -0.04071 -2.16128 D3 -2.47093 -0.00006 0.00000 -0.06669 -0.06695 -2.53787 D4 0.67732 -0.00013 0.00000 -0.06973 -0.06997 0.60735 D5 -3.13510 -0.00012 0.00000 -0.00430 -0.00418 -3.13928 D6 0.01086 -0.00019 0.00000 -0.00677 -0.00673 0.00413 D7 2.17582 -0.00010 0.00000 0.05347 0.05327 2.22909 D8 -0.00072 -0.00003 0.00000 -0.00101 -0.00090 -0.00162 D9 -3.13795 -0.00010 0.00000 -0.00348 -0.00345 -3.14140 D10 -0.97298 -0.00001 0.00000 0.05676 0.05654 -0.91644 D11 -0.65998 -0.00008 0.00000 -0.01068 -0.01131 -0.67130 D12 2.06949 0.00028 0.00000 0.07469 0.07501 2.14449 D13 -2.27958 0.00015 0.00000 0.05756 0.05804 -2.22154 D14 -0.11587 0.00006 0.00000 0.06310 0.06334 -0.05252 D15 -1.14162 -0.00005 0.00000 0.03460 0.03502 -1.10660 D16 1.99592 0.00002 0.00000 0.03688 0.03738 2.03331 D17 0.33829 0.00010 0.00000 0.00722 0.00798 0.34627 D18 1.82223 0.00044 0.00000 0.04197 0.04253 1.86476 D19 -1.31529 0.00038 0.00000 0.03967 0.04016 -1.27513 D20 -0.31495 0.00017 0.00000 -0.00348 -0.00339 -0.31834 D21 1.28095 -0.00001 0.00000 0.02167 0.02172 1.30267 D22 -0.77492 0.00017 0.00000 0.04059 0.04048 -0.73445 D23 -2.68102 0.00026 0.00000 0.02596 0.02568 -2.65535 D24 -0.80183 -0.00015 0.00000 0.02119 0.02154 -0.78030 D25 -2.85771 0.00002 0.00000 0.04011 0.04029 -2.81741 D26 1.51938 0.00011 0.00000 0.02548 0.02550 1.54488 D27 -2.68510 -0.00009 0.00000 0.05060 0.05116 -2.63395 D28 1.54221 0.00008 0.00000 0.06952 0.06991 1.61212 D29 -0.36389 0.00017 0.00000 0.05490 0.05511 -0.30877 D30 1.37378 -0.00042 0.00000 -0.00240 -0.00271 1.37107 D31 -2.81471 0.00000 0.00000 0.00871 0.00858 -2.80613 D32 -0.90949 -0.00027 0.00000 -0.00021 -0.00060 -0.91009 D33 1.58044 0.00018 0.00000 0.04457 0.04489 1.62533 D34 -1.53666 -0.00025 0.00000 -0.01082 -0.01104 -1.54770 D35 1.61358 -0.00042 0.00000 -0.01197 -0.01203 1.60155 D36 -1.37556 0.00018 0.00000 0.03650 0.03614 -1.33942 D37 3.12309 0.00015 0.00000 0.00237 0.00205 3.12514 D38 -0.00093 -0.00008 0.00000 0.00528 0.00523 0.00431 D39 1.77526 0.00001 0.00000 0.03527 0.03509 1.81035 D40 -0.00927 -0.00003 0.00000 0.00114 0.00099 -0.00828 D41 -3.13329 -0.00025 0.00000 0.00405 0.00418 -3.12911 D42 -0.33379 0.00032 0.00000 -0.00277 -0.00219 -0.33598 D43 -2.52859 0.00009 0.00000 -0.01681 -0.01630 -2.54489 D44 0.60216 0.00010 0.00000 -0.01703 -0.01644 0.58572 D45 -1.31947 0.00036 0.00000 0.01987 0.01962 -1.29985 D46 2.76892 0.00012 0.00000 0.00583 0.00552 2.77443 D47 -0.38352 0.00013 0.00000 0.00560 0.00538 -0.37814 D48 1.83883 0.00014 0.00000 0.02264 0.02266 1.86149 D49 -0.35597 -0.00009 0.00000 0.00860 0.00855 -0.34741 D50 2.77478 -0.00008 0.00000 0.00837 0.00842 2.78320 D51 0.22065 -0.00005 0.00000 -0.01088 -0.01112 0.20954 D52 1.17432 -0.00008 0.00000 0.00195 0.00208 1.17640 D53 -1.95495 -0.00005 0.00000 0.00017 0.00026 -1.95469 D54 -0.96736 0.00011 0.00000 -0.00886 -0.00911 -0.97646 D55 -0.01369 0.00008 0.00000 0.00397 0.00409 -0.00960 D56 3.14022 0.00010 0.00000 0.00219 0.00227 -3.14069 D57 2.16282 0.00012 0.00000 -0.00909 -0.00925 2.15357 D58 3.11649 0.00010 0.00000 0.00374 0.00395 3.12044 D59 -0.01278 0.00012 0.00000 0.00196 0.00213 -0.01065 D60 -0.34503 0.00006 0.00000 0.01564 0.01607 -0.32896 D61 -1.88084 -0.00007 0.00000 -0.01390 -0.01344 -1.89428 D62 1.24916 -0.00008 0.00000 -0.01215 -0.01167 1.23749 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.140098 0.001800 NO RMS Displacement 0.030061 0.001200 NO Predicted change in Energy=-1.535615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833701 -1.081081 1.346438 2 1 0 0.109483 -1.589183 1.590028 3 1 0 -1.614657 -1.735121 0.943604 4 6 0 -1.023854 0.219561 1.525970 5 1 0 -1.976599 0.711089 1.278099 6 1 0 -0.246091 0.882508 1.929165 7 6 0 -3.183610 -1.418380 -1.842128 8 1 0 -2.104059 -1.372201 -2.046057 9 1 0 -3.606867 -2.430658 -1.809753 10 6 0 -3.935313 -0.332415 -1.655341 11 1 0 -5.019878 -0.430422 -1.468523 12 6 0 -3.446533 1.031903 -1.699077 13 1 0 -4.224665 1.793537 -1.886941 14 6 0 -2.175420 1.399199 -1.521462 15 1 0 -1.370900 0.680472 -1.312897 16 1 0 -1.861092 2.449934 -1.564615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098681 0.000000 3 H 1.095416 1.847112 0.000000 4 C 1.326672 2.135441 2.123436 0.000000 5 H 2.126678 3.120944 2.495362 1.100347 0.000000 6 H 2.130853 2.520060 3.113886 1.098627 1.856860 7 C 3.975273 4.759551 3.212824 4.323364 3.965769 8 H 3.634224 4.262389 3.051115 4.057084 3.925094 9 H 4.412862 5.106647 3.468955 4.982235 4.697146 10 C 4.380773 5.335940 3.756001 4.347645 3.678387 11 H 5.086398 6.083404 4.372199 5.035641 4.255411 12 C 4.535058 5.507590 4.242164 4.114633 3.335746 13 H 5.496981 6.505147 5.222600 4.936653 4.030256 14 C 4.022045 4.881862 4.026781 3.464750 2.889735 15 H 3.234766 3.971125 3.314559 2.896903 2.661028 16 H 4.690184 5.490847 4.885343 3.902210 3.334358 6 7 8 9 10 6 H 0.000000 7 C 5.305257 0.000000 8 H 4.933371 1.099613 0.000000 9 H 6.020913 1.097681 1.853268 0.000000 10 C 5.285365 1.333891 2.141800 2.129400 0.000000 11 H 6.004757 2.118377 3.118091 2.472647 1.104892 12 C 4.840381 2.468497 2.775311 3.468038 1.449891 13 H 5.587637 3.376716 3.813684 4.269831 2.158016 14 C 3.986992 3.009655 2.821516 4.098775 2.472576 15 H 3.437583 2.823328 2.299677 3.863359 2.778385 16 H 4.155905 4.097550 3.859992 5.189220 3.471612 11 12 13 14 15 11 H 0.000000 12 C 2.160316 0.000000 13 H 2.398631 1.104929 0.000000 14 C 3.382492 1.334984 2.118603 0.000000 15 H 3.817505 2.140302 3.116475 1.098782 0.000000 16 H 4.275934 2.131317 2.474111 1.097592 1.853280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594680 -0.709147 0.044050 2 1 0 -3.441610 -1.038049 0.661815 3 1 0 -1.876939 -1.498203 -0.205298 4 6 0 -2.445670 0.540551 -0.375603 5 1 0 -1.591545 0.851375 -0.995782 6 1 0 -3.160533 1.337815 -0.129997 7 6 0 1.284691 -1.515255 0.365707 8 1 0 0.764654 -1.282893 1.306302 9 1 0 1.397936 -2.585605 0.150233 10 6 0 1.755415 -0.575881 -0.456035 11 1 0 2.285083 -0.860451 -1.382998 12 6 0 1.654453 0.852275 -0.227213 13 1 0 2.386913 1.460866 -0.787558 14 6 0 0.762694 1.441557 0.572596 15 1 0 0.003218 0.880235 1.134233 16 1 0 0.731408 2.530310 0.708041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171870 1.6340998 1.2942302 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4226685562 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001819 0.000311 -0.002155 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755180997184E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001279349 0.001392154 0.001210065 2 1 -0.000219921 0.000595319 -0.000069328 3 1 -0.001354812 -0.001760938 -0.001031969 4 6 0.000212167 -0.000931660 0.000063363 5 1 0.001365396 0.000487368 0.000077896 6 1 -0.000736818 0.000074890 -0.000143893 7 6 0.001255680 -0.001754940 -0.000332382 8 1 -0.001131410 0.000072571 0.000381162 9 1 0.000105352 -0.000074278 0.000071482 10 6 -0.000378711 0.000632467 -0.000674624 11 1 0.000122291 0.000069158 0.000162121 12 6 -0.000128743 0.001103847 0.000271631 13 1 0.000065627 0.000050071 -0.000136056 14 6 -0.000265451 -0.000138794 -0.000037308 15 1 -0.000115526 0.000190851 0.000186337 16 1 -0.000074468 -0.000008086 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760938 RMS 0.000704473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262694 RMS 0.000341851 Search for a saddle point. Step number 79 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00570 -0.00002 0.00022 0.00231 0.01003 Eigenvalues --- 0.01331 0.01465 0.01519 0.01722 0.01754 Eigenvalues --- 0.01880 0.02050 0.02232 0.02331 0.02428 Eigenvalues --- 0.02690 0.03614 0.04033 0.04189 0.04632 Eigenvalues --- 0.05622 0.06243 0.07317 0.08226 0.08572 Eigenvalues --- 0.09075 0.09850 0.10950 0.23732 0.24680 Eigenvalues --- 0.25809 0.30093 0.32865 0.34163 0.35030 Eigenvalues --- 0.35507 0.36573 0.37156 0.41276 0.59399 Eigenvalues --- 0.70935 0.77768 Eigenvectors required to have negative eigenvalues: R9 D32 R5 D30 D21 1 0.31146 -0.25149 0.23849 -0.23461 -0.22426 D24 D27 R8 A36 D22 1 -0.22387 -0.20087 0.19890 0.18540 -0.18187 RFO step: Lambda0=8.065781839D-05 Lambda=-3.79194641D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02912890 RMS(Int)= 0.00162048 Iteration 2 RMS(Cart)= 0.00141243 RMS(Int)= 0.00060891 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00060891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07621 -0.00058 0.00000 0.00007 0.00080 2.07701 R2 2.07004 0.00226 0.00000 0.00654 0.00686 2.07690 R3 2.50705 -0.00027 0.00000 0.00273 0.00284 2.50989 R4 8.05475 0.00016 0.00000 0.21603 0.21512 8.26987 R5 7.09781 -0.00015 0.00000 0.07344 0.07425 7.17206 R6 2.07935 -0.00057 0.00000 -0.00102 -0.00004 2.07932 R7 2.07610 -0.00040 0.00000 0.00097 0.00190 2.07800 R8 6.54743 0.00011 0.00000 0.03088 0.03058 6.57801 R9 6.30365 0.00043 0.00000 -0.04752 -0.04607 6.25757 R10 6.49609 -0.00021 0.00000 0.12764 0.12657 6.62266 R11 2.07797 -0.00108 0.00000 -0.00328 -0.00350 2.07447 R12 2.07432 0.00003 0.00000 -0.00012 -0.00012 2.07419 R13 2.52069 0.00155 0.00000 -0.00017 -0.00060 2.52009 R14 2.08794 -0.00010 0.00000 0.00021 0.00021 2.08815 R15 2.73990 0.00096 0.00000 -0.00293 -0.00299 2.73691 R16 2.08801 0.00001 0.00000 -0.00002 -0.00002 2.08799 R17 2.52275 -0.00033 0.00000 -0.00306 -0.00424 2.51851 R18 2.07640 -0.00014 0.00000 0.00360 0.00359 2.07998 R19 2.07415 -0.00003 0.00000 -0.00019 -0.00019 2.07396 A1 2.00142 0.00011 0.00000 0.00605 0.00804 2.00946 A2 2.14890 -0.00040 0.00000 -0.00538 -0.00628 2.14261 A3 2.13286 0.00029 0.00000 -0.00068 -0.00178 2.13108 A4 0.85198 -0.00008 0.00000 -0.05231 -0.05184 0.80014 A5 2.06232 -0.00054 0.00000 0.02287 0.02138 2.08370 A6 2.13124 0.00017 0.00000 -0.00351 -0.00462 2.12662 A7 2.14098 0.00007 0.00000 0.00905 0.00797 2.14895 A8 1.83631 0.00014 0.00000 0.00613 0.00607 1.84238 A9 2.01097 -0.00024 0.00000 -0.00555 -0.00335 2.00762 A10 0.87889 -0.00015 0.00000 -0.05971 -0.05923 0.81967 A11 1.93119 -0.00007 0.00000 0.03673 0.03582 1.96701 A12 2.24665 0.00015 0.00000 0.07385 0.07370 2.32035 A13 0.91065 0.00008 0.00000 -0.04410 -0.04334 0.86730 A14 2.00728 0.00014 0.00000 0.00014 0.00007 2.00735 A15 2.14723 -0.00051 0.00000 0.00004 0.00017 2.14741 A16 2.12865 0.00037 0.00000 -0.00017 -0.00024 2.12841 A17 1.92784 0.00029 0.00000 -0.00248 -0.00340 1.92443 A18 0.98203 -0.00017 0.00000 -0.00354 -0.00247 0.97956 A19 2.04470 -0.00007 0.00000 0.02065 0.02029 2.06499 A20 1.73554 0.00017 0.00000 -0.01442 -0.01484 1.72070 A21 2.09976 -0.00017 0.00000 -0.00226 -0.00238 2.09738 A22 2.17959 0.00036 0.00000 0.00377 0.00352 2.18311 A23 2.00367 -0.00018 0.00000 -0.00148 -0.00112 2.00255 A24 1.60193 0.00004 0.00000 0.00835 0.00835 1.61028 A25 2.12748 0.00011 0.00000 0.00893 0.00882 2.13630 A26 1.03344 -0.00016 0.00000 -0.01658 -0.01640 1.01704 A27 2.00022 0.00015 0.00000 -0.00065 -0.00058 1.99963 A28 2.18446 -0.00009 0.00000 -0.00077 -0.00060 2.18386 A29 2.09846 -0.00006 0.00000 0.00142 0.00119 2.09965 A30 1.91751 0.00014 0.00000 0.01118 0.01087 1.92839 A31 0.88536 -0.00003 0.00000 0.00389 0.00464 0.89000 A32 1.83934 -0.00004 0.00000 -0.00834 -0.00843 1.83091 A33 2.14415 0.00008 0.00000 -0.00094 -0.00097 2.14318 A34 2.13038 -0.00007 0.00000 -0.00437 -0.00448 2.12590 A35 2.00862 -0.00001 0.00000 0.00536 0.00548 2.01410 A36 1.96076 0.00002 0.00000 -0.02005 -0.02034 1.94042 D1 0.98398 -0.00008 0.00000 -0.04806 -0.04893 0.93505 D2 -2.16128 -0.00004 0.00000 -0.05232 -0.05317 -2.21445 D3 -2.53787 -0.00004 0.00000 -0.08390 -0.08401 -2.62188 D4 0.60735 -0.00009 0.00000 -0.07968 -0.07979 0.52756 D5 -3.13928 -0.00015 0.00000 -0.00098 -0.00072 -3.14000 D6 0.00413 -0.00014 0.00000 -0.00116 -0.00127 0.00286 D7 2.22909 -0.00004 0.00000 0.06594 0.06546 2.29455 D8 -0.00162 -0.00011 0.00000 -0.00554 -0.00523 -0.00685 D9 -3.14140 -0.00009 0.00000 -0.00571 -0.00579 3.13600 D10 -0.91644 0.00001 0.00000 0.06139 0.06095 -0.85549 D11 -0.67130 0.00011 0.00000 -0.00635 -0.00739 -0.67869 D12 2.14449 0.00039 0.00000 0.08830 0.08858 2.23308 D13 -2.22154 0.00016 0.00000 0.07358 0.07418 -2.14736 D14 -0.05252 0.00002 0.00000 0.07252 0.07289 0.02036 D15 -1.10660 0.00006 0.00000 0.04578 0.04636 -1.06024 D16 2.03331 0.00005 0.00000 0.04596 0.04688 2.08019 D17 0.34627 0.00001 0.00000 0.01450 0.01582 0.36209 D18 1.86476 0.00025 0.00000 0.05051 0.05152 1.91629 D19 -1.27513 0.00026 0.00000 0.05034 0.05101 -1.22412 D20 -0.31834 0.00004 0.00000 -0.00541 -0.00515 -0.32349 D21 1.30267 -0.00003 0.00000 0.02082 0.02107 1.32373 D22 -0.73445 -0.00004 0.00000 0.03026 0.03018 -0.70427 D23 -2.65535 -0.00005 0.00000 0.01693 0.01671 -2.63864 D24 -0.78030 -0.00016 0.00000 0.02110 0.02189 -0.75841 D25 -2.81741 -0.00017 0.00000 0.03054 0.03101 -2.78641 D26 1.54488 -0.00018 0.00000 0.01722 0.01753 1.56241 D27 -2.63395 0.00012 0.00000 0.06508 0.06566 -2.56829 D28 1.61212 0.00012 0.00000 0.07451 0.07478 1.68690 D29 -0.30877 0.00010 0.00000 0.06119 0.06130 -0.24747 D30 1.37107 -0.00027 0.00000 -0.00788 -0.00842 1.36264 D31 -2.80613 -0.00001 0.00000 0.00113 0.00082 -2.80531 D32 -0.91009 -0.00020 0.00000 -0.00840 -0.00904 -0.91912 D33 1.62533 0.00015 0.00000 0.04911 0.04948 1.67481 D34 -1.54770 -0.00013 0.00000 -0.01603 -0.01630 -1.56400 D35 1.60155 -0.00027 0.00000 -0.01661 -0.01673 1.58482 D36 -1.33942 0.00010 0.00000 0.02582 0.02550 -1.31392 D37 3.12514 0.00017 0.00000 -0.00027 -0.00062 3.12452 D38 0.00431 -0.00010 0.00000 -0.00184 -0.00189 0.00241 D39 1.81035 -0.00005 0.00000 0.02520 0.02504 1.83539 D40 -0.00828 0.00002 0.00000 -0.00089 -0.00108 -0.00936 D41 -3.12911 -0.00025 0.00000 -0.00246 -0.00236 -3.13147 D42 -0.33598 0.00017 0.00000 -0.00342 -0.00292 -0.33891 D43 -2.54489 -0.00004 0.00000 -0.01852 -0.01799 -2.56288 D44 0.58572 0.00004 0.00000 -0.01775 -0.01709 0.56863 D45 -1.29985 0.00036 0.00000 0.01264 0.01229 -1.28755 D46 2.77443 0.00015 0.00000 -0.00246 -0.00277 2.77166 D47 -0.37814 0.00023 0.00000 -0.00169 -0.00187 -0.38001 D48 1.86149 0.00011 0.00000 0.01116 0.01109 1.87259 D49 -0.34741 -0.00010 0.00000 -0.00394 -0.00397 -0.35139 D50 2.78320 -0.00002 0.00000 -0.00317 -0.00307 2.78013 D51 0.20954 -0.00004 0.00000 -0.01145 -0.01186 0.19768 D52 1.17640 -0.00001 0.00000 -0.00084 -0.00058 1.17582 D53 -1.95469 -0.00007 0.00000 -0.00670 -0.00654 -1.96124 D54 -0.97646 -0.00002 0.00000 -0.00838 -0.00880 -0.98526 D55 -0.00960 0.00001 0.00000 0.00224 0.00248 -0.00712 D56 -3.14069 -0.00005 0.00000 -0.00362 -0.00348 3.13901 D57 2.15357 0.00006 0.00000 -0.00758 -0.00786 2.14571 D58 3.12044 0.00009 0.00000 0.00304 0.00342 3.12386 D59 -0.01065 0.00003 0.00000 -0.00282 -0.00254 -0.01320 D60 -0.32896 0.00004 0.00000 0.01514 0.01552 -0.31345 D61 -1.89428 -0.00006 0.00000 -0.00433 -0.00390 -1.89818 D62 1.23749 -0.00001 0.00000 0.00111 0.00165 1.23915 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.151923 0.001800 NO RMS Displacement 0.029821 0.001200 NO Predicted change in Energy=-1.347717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796760 -1.079950 1.365204 2 1 0 0.135227 -1.576214 1.670422 3 1 0 -1.549434 -1.739250 0.910548 4 6 0 -1.009119 0.219647 1.538422 5 1 0 -1.948864 0.700757 1.228374 6 1 0 -0.270315 0.893546 1.995824 7 6 0 -3.209823 -1.418012 -1.860790 8 1 0 -2.132302 -1.381829 -2.067477 9 1 0 -3.643089 -2.426061 -1.831118 10 6 0 -3.950019 -0.325788 -1.666959 11 1 0 -5.034960 -0.416514 -1.477998 12 6 0 -3.452718 1.033992 -1.702926 13 1 0 -4.226000 1.801260 -1.887806 14 6 0 -2.181212 1.390480 -1.522987 15 1 0 -1.380958 0.662532 -1.320055 16 1 0 -1.863408 2.440145 -1.564166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099107 0.000000 3 H 1.099048 1.855282 0.000000 4 C 1.328176 2.133557 2.126838 0.000000 5 H 2.125319 3.118243 2.492827 1.100326 0.000000 6 H 2.137641 2.523898 3.121791 1.099631 1.855714 7 C 4.042796 4.866605 3.246598 4.368028 3.952484 8 H 3.695687 4.376227 3.055506 4.102289 3.903005 9 H 4.486656 5.220986 3.517362 5.029053 4.691256 10 C 4.439124 5.421339 3.795290 4.384161 3.666247 11 H 5.146483 6.163463 4.427603 5.070590 4.254025 12 C 4.575619 5.573689 4.259531 4.140130 3.311366 13 H 5.535624 6.564192 5.246903 4.958716 4.013356 14 C 4.044920 4.936094 4.014529 3.480931 2.845996 15 H 3.253943 4.031594 3.282153 2.916385 2.611219 16 H 4.702129 5.530663 4.867251 3.909792 3.291057 6 7 8 9 10 6 H 0.000000 7 C 5.371916 0.000000 8 H 5.015450 1.097761 0.000000 9 H 6.086122 1.097616 1.851691 0.000000 10 C 5.333196 1.333572 2.140031 2.128920 0.000000 11 H 6.040325 2.116755 3.115243 2.469874 1.105004 12 C 4.881411 2.469057 2.777154 3.467656 1.448310 13 H 5.617292 3.375953 3.814172 4.267697 2.156217 14 C 4.034910 3.009946 2.825696 4.098537 2.468802 15 H 3.504561 2.822376 2.302731 3.862360 2.774382 16 H 4.195646 4.097096 3.864339 5.188303 3.466251 11 12 13 14 15 11 H 0.000000 12 C 2.158251 0.000000 13 H 2.396013 1.104918 0.000000 14 C 3.378036 1.332738 2.117307 0.000000 15 H 3.813268 2.139337 3.116617 1.100680 0.000000 16 H 4.269270 2.126600 2.468756 1.097494 1.858025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629376 -0.714300 0.050882 2 1 0 -3.514582 -1.038781 0.615823 3 1 0 -1.886264 -1.500176 -0.144288 4 6 0 -2.466721 0.532716 -0.376373 5 1 0 -1.574776 0.840859 -0.942234 6 1 0 -3.201333 1.330652 -0.195179 7 6 0 1.321656 -1.514905 0.355142 8 1 0 0.800507 -1.298783 1.296829 9 1 0 1.449535 -2.581479 0.129690 10 6 0 1.777773 -0.561978 -0.458676 11 1 0 2.310434 -0.833405 -1.387995 12 6 0 1.657443 0.861935 -0.222890 13 1 0 2.383550 1.482571 -0.778250 14 6 0 0.757646 1.433383 0.577113 15 1 0 0.005500 0.856400 1.136455 16 1 0 0.716906 2.521038 0.717960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3379697 1.6009674 1.2739877 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.2048549234 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002152 0.000034 -0.002399 Ang= -0.37 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) = 0.754390762727E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176407 0.002789097 0.001462388 2 1 -0.000862966 0.000131942 -0.000504358 3 1 0.000897043 -0.000318107 -0.000097020 4 6 0.000045497 -0.002402995 -0.000324082 5 1 0.001129155 0.000718333 0.000135470 6 1 -0.000889517 -0.001036914 -0.000618127 7 6 0.000649097 -0.001965446 -0.000197003 8 1 0.000135386 0.000097983 0.000156784 9 1 0.000026839 -0.000162891 0.000016662 10 6 -0.001791774 -0.000566898 -0.000354138 11 1 -0.000029184 0.000051295 0.000182440 12 6 -0.002515707 0.000978412 -0.000286887 13 1 -0.000020893 0.000204863 -0.000103212 14 6 0.003305126 0.000183161 0.000173135 15 1 -0.000831842 0.001343601 0.000060135 16 1 0.000577332 -0.000045434 0.000297813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305126 RMS 0.001033308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002801873 RMS 0.000541764 Search for a saddle point. Step number 80 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00567 -0.00056 0.00019 0.00231 0.01002 Eigenvalues --- 0.01326 0.01463 0.01508 0.01710 0.01742 Eigenvalues --- 0.01867 0.02037 0.02222 0.02323 0.02384 Eigenvalues --- 0.02663 0.03582 0.04007 0.04146 0.04599 Eigenvalues --- 0.05512 0.06188 0.07256 0.08137 0.08540 Eigenvalues --- 0.09015 0.09761 0.10927 0.23225 0.24288 Eigenvalues --- 0.25425 0.29953 0.32796 0.34138 0.34987 Eigenvalues --- 0.35503 0.36575 0.37147 0.41178 0.59312 Eigenvalues --- 0.70857 0.77660 Eigenvectors required to have negative eigenvalues: R9 D32 R5 D30 D21 1 0.30918 -0.26047 0.25705 -0.24166 -0.22132 D24 R8 D27 A36 D22 1 -0.21546 0.21252 -0.18139 0.17780 -0.17639 RFO step: Lambda0=8.670051295D-05 Lambda=-8.14521709D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03032235 RMS(Int)= 0.00152399 Iteration 2 RMS(Cart)= 0.00135341 RMS(Int)= 0.00052130 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00052130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07701 -0.00081 0.00000 -0.00232 -0.00160 2.07541 R2 2.07690 -0.00007 0.00000 -0.01281 -0.01235 2.06455 R3 2.50989 -0.00254 0.00000 -0.00585 -0.00583 2.50406 R4 8.26987 -0.00009 0.00000 0.21538 0.21446 8.48433 R5 7.17206 0.00041 0.00000 0.09968 0.10085 7.27291 R6 2.07932 -0.00012 0.00000 -0.00068 -0.00025 2.07907 R7 2.07800 -0.00111 0.00000 -0.00383 -0.00335 2.07465 R8 6.57801 -0.00023 0.00000 0.02498 0.02466 6.60267 R9 6.25757 0.00066 0.00000 -0.03549 -0.03493 6.22264 R10 6.62266 -0.00040 0.00000 0.13461 0.13404 6.75670 R11 2.07447 0.00011 0.00000 0.00407 0.00395 2.07842 R12 2.07419 0.00014 0.00000 0.00013 0.00013 2.07433 R13 2.52009 0.00198 0.00000 0.00129 0.00092 2.52100 R14 2.08815 0.00006 0.00000 -0.00050 -0.00050 2.08766 R15 2.73691 0.00251 0.00000 0.00776 0.00785 2.74476 R16 2.08799 0.00017 0.00000 -0.00062 -0.00062 2.08738 R17 2.51851 0.00280 0.00000 0.01110 0.01053 2.52904 R18 2.07998 -0.00147 0.00000 -0.00762 -0.00771 2.07228 R19 2.07396 0.00011 0.00000 -0.00010 -0.00010 2.07386 A1 2.00946 -0.00019 0.00000 -0.00879 -0.00670 2.00276 A2 2.14261 -0.00019 0.00000 0.00672 0.00580 2.14841 A3 2.13108 0.00037 0.00000 0.00214 0.00093 2.13201 A4 0.80014 0.00026 0.00000 -0.04185 -0.04154 0.75860 A5 2.08370 0.00006 0.00000 0.01170 0.00959 2.09329 A6 2.12662 0.00034 0.00000 0.00843 0.00771 2.13433 A7 2.14895 -0.00043 0.00000 -0.01713 -0.01762 2.13133 A8 1.84238 0.00043 0.00000 0.00801 0.00800 1.85038 A9 2.00762 0.00009 0.00000 0.00871 0.00990 2.01752 A10 0.81967 0.00006 0.00000 -0.03791 -0.03762 0.78204 A11 1.96701 -0.00010 0.00000 0.03534 0.03536 2.00236 A12 2.32035 0.00021 0.00000 0.05541 0.05525 2.37560 A13 0.86730 0.00027 0.00000 -0.03905 -0.03908 0.82823 A14 2.00735 0.00005 0.00000 -0.00057 -0.00060 2.00675 A15 2.14741 -0.00027 0.00000 0.00048 0.00052 2.14792 A16 2.12841 0.00022 0.00000 0.00008 0.00006 2.12847 A17 1.92443 -0.00021 0.00000 -0.01245 -0.01317 1.91126 A18 0.97956 0.00016 0.00000 -0.00025 0.00098 0.98054 A19 2.06499 -0.00003 0.00000 0.01806 0.01756 2.08255 A20 1.72070 -0.00030 0.00000 -0.01689 -0.01740 1.70330 A21 2.09738 -0.00006 0.00000 0.00318 0.00306 2.10044 A22 2.18311 -0.00003 0.00000 -0.00608 -0.00616 2.17695 A23 2.00255 0.00009 0.00000 0.00288 0.00308 2.00563 A24 1.61028 -0.00019 0.00000 0.00087 0.00070 1.61098 A25 2.13630 0.00008 0.00000 0.00210 0.00213 2.13843 A26 1.01704 -0.00010 0.00000 -0.00484 -0.00471 1.01233 A27 1.99963 0.00037 0.00000 0.00207 0.00210 2.00173 A28 2.18386 -0.00028 0.00000 -0.00297 -0.00291 2.18095 A29 2.09965 -0.00009 0.00000 0.00090 0.00081 2.10046 A30 1.92839 -0.00036 0.00000 0.00072 0.00034 1.92873 A31 0.89000 0.00013 0.00000 0.01522 0.01563 0.90562 A32 1.83091 -0.00014 0.00000 -0.02135 -0.02117 1.80974 A33 2.14318 -0.00020 0.00000 -0.00366 -0.00381 2.13937 A34 2.12590 0.00045 0.00000 0.01147 0.01140 2.13730 A35 2.01410 -0.00025 0.00000 -0.00782 -0.00760 2.00650 A36 1.94042 0.00010 0.00000 -0.02695 -0.02685 1.91357 D1 0.93505 -0.00030 0.00000 -0.05837 -0.05969 0.87536 D2 -2.21445 -0.00021 0.00000 -0.04923 -0.05016 -2.26461 D3 -2.62188 -0.00019 0.00000 -0.08380 -0.08332 -2.70520 D4 0.52756 -0.00027 0.00000 -0.09289 -0.09277 0.43480 D5 -3.14000 -0.00005 0.00000 0.00141 0.00142 -3.13858 D6 0.00286 -0.00023 0.00000 -0.00319 -0.00304 -0.00018 D7 2.29455 -0.00032 0.00000 0.04335 0.04315 2.33770 D8 -0.00685 0.00003 0.00000 0.01112 0.01161 0.00475 D9 3.13600 -0.00014 0.00000 0.00653 0.00715 -3.14004 D10 -0.85549 -0.00023 0.00000 0.05307 0.05333 -0.80216 D11 -0.67869 -0.00039 0.00000 -0.00623 -0.00702 -0.68571 D12 2.23308 0.00028 0.00000 0.10622 0.10610 2.33918 D13 -2.14736 0.00028 0.00000 0.10065 0.10114 -2.04622 D14 0.02036 0.00015 0.00000 0.10146 0.10136 0.12173 D15 -1.06024 0.00013 0.00000 0.03487 0.03549 -1.02475 D16 2.08019 0.00029 0.00000 0.03910 0.03966 2.11985 D17 0.36209 0.00049 0.00000 0.00960 0.01014 0.37224 D18 1.91629 0.00035 0.00000 0.03120 0.03114 1.94743 D19 -1.22412 0.00019 0.00000 0.02689 0.02696 -1.19716 D20 -0.32349 0.00025 0.00000 -0.00465 -0.00453 -0.32802 D21 1.32373 0.00011 0.00000 0.04624 0.04621 1.36994 D22 -0.70427 0.00011 0.00000 0.05119 0.05091 -0.65335 D23 -2.63864 0.00032 0.00000 0.04526 0.04514 -2.59350 D24 -0.75841 0.00004 0.00000 0.03414 0.03445 -0.72396 D25 -2.78641 0.00003 0.00000 0.03910 0.03915 -2.74725 D26 1.56241 0.00024 0.00000 0.03317 0.03338 1.59579 D27 -2.56829 -0.00019 0.00000 0.06016 0.06065 -2.50764 D28 1.68690 -0.00019 0.00000 0.06511 0.06535 1.75225 D29 -0.24747 0.00002 0.00000 0.05919 0.05958 -0.18789 D30 1.36264 -0.00051 0.00000 0.00794 0.00789 1.37053 D31 -2.80531 -0.00016 0.00000 0.01211 0.01200 -2.79330 D32 -0.91912 -0.00035 0.00000 0.01006 0.00987 -0.90925 D33 1.67481 -0.00007 0.00000 0.03730 0.03778 1.71260 D34 -1.56400 -0.00017 0.00000 -0.01870 -0.01884 -1.58284 D35 1.58482 -0.00030 0.00000 -0.01620 -0.01610 1.56872 D36 -1.31392 0.00018 0.00000 0.02197 0.02152 -1.29240 D37 3.12452 0.00012 0.00000 0.00077 0.00038 3.12490 D38 0.00241 -0.00010 0.00000 0.00168 0.00164 0.00405 D39 1.83539 0.00004 0.00000 0.02465 0.02444 1.85983 D40 -0.00936 -0.00002 0.00000 0.00345 0.00330 -0.00606 D41 -3.13147 -0.00024 0.00000 0.00435 0.00457 -3.12690 D42 -0.33891 0.00027 0.00000 -0.01688 -0.01599 -0.35490 D43 -2.56288 0.00015 0.00000 -0.02069 -0.01977 -2.58264 D44 0.56863 0.00011 0.00000 -0.02104 -0.02015 0.54848 D45 -1.28755 0.00028 0.00000 -0.00573 -0.00606 -1.29361 D46 2.77166 0.00016 0.00000 -0.00953 -0.00984 2.76183 D47 -0.38001 0.00012 0.00000 -0.00989 -0.01022 -0.39023 D48 1.87259 0.00007 0.00000 -0.00487 -0.00487 1.86772 D49 -0.35139 -0.00005 0.00000 -0.00868 -0.00864 -0.36003 D50 2.78013 -0.00009 0.00000 -0.00903 -0.00903 2.77110 D51 0.19768 -0.00002 0.00000 -0.01264 -0.01272 0.18495 D52 1.17582 -0.00005 0.00000 0.00579 0.00593 1.18175 D53 -1.96124 0.00016 0.00000 0.00791 0.00806 -1.95317 D54 -0.98526 0.00012 0.00000 -0.01192 -0.01184 -0.99710 D55 -0.00712 0.00009 0.00000 0.00650 0.00682 -0.00030 D56 3.13901 0.00030 0.00000 0.00862 0.00895 -3.13522 D57 2.14571 0.00008 0.00000 -0.01229 -0.01224 2.13347 D58 3.12386 0.00005 0.00000 0.00613 0.00641 3.13027 D59 -0.01320 0.00026 0.00000 0.00825 0.00855 -0.00465 D60 -0.31345 0.00012 0.00000 0.01782 0.01790 -0.29555 D61 -1.89818 0.00039 0.00000 0.00422 0.00466 -1.89352 D62 1.23915 0.00019 0.00000 0.00227 0.00272 1.24186 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.166803 0.001800 NO RMS Displacement 0.031012 0.001200 NO Predicted change in Energy=-2.586421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760763 -1.070511 1.385310 2 1 0 0.160879 -1.551778 1.739053 3 1 0 -1.461166 -1.739526 0.879895 4 6 0 -1.012944 0.219724 1.551358 5 1 0 -1.942303 0.687653 1.193916 6 1 0 -0.308010 0.891726 2.058084 7 6 0 -3.237814 -1.416098 -1.879726 8 1 0 -2.160765 -1.383405 -2.100108 9 1 0 -3.675248 -2.422517 -1.853554 10 6 0 -3.971374 -0.321778 -1.669813 11 1 0 -5.054122 -0.406014 -1.467291 12 6 0 -3.459847 1.037108 -1.707462 13 1 0 -4.224814 1.813253 -1.887877 14 6 0 -2.177921 1.379059 -1.531933 15 1 0 -1.390647 0.640143 -1.340259 16 1 0 -1.836896 2.421702 -1.563081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098261 0.000000 3 H 1.092515 1.845111 0.000000 4 C 1.325093 2.133380 2.119063 0.000000 5 H 2.126924 3.120193 2.494254 1.100196 0.000000 6 H 2.123201 2.508455 3.105058 1.097857 1.859931 7 C 4.112866 4.966396 3.297967 4.404349 3.943525 8 H 3.769091 4.489715 3.081668 4.149785 3.897128 9 H 4.562059 5.327372 3.583348 5.065839 4.686506 10 C 4.494708 5.496252 3.848658 4.406980 3.651989 11 H 5.197289 6.228135 4.494093 5.082805 4.238107 12 C 4.614363 5.629428 4.289387 4.156364 3.292879 13 H 5.570412 6.611533 5.283990 4.968278 3.996784 14 C 4.064362 4.975857 4.007022 3.493983 2.822023 15 H 3.278996 4.085820 3.255285 2.946331 2.593960 16 H 4.695382 5.539291 4.839950 3.902222 3.258691 6 7 8 9 10 6 H 0.000000 7 C 5.423665 0.000000 8 H 5.089153 1.099851 0.000000 9 H 6.133793 1.097686 1.853161 0.000000 10 C 5.365635 1.334058 2.142548 2.129450 0.000000 11 H 6.052931 2.118808 3.118857 2.473212 1.104742 12 C 4.912692 2.469250 2.775008 3.469402 1.452463 13 H 5.635705 3.376824 3.811032 4.271411 2.161051 14 C 4.077043 3.009524 2.820341 4.098465 2.475547 15 H 3.575491 2.816234 2.294602 3.855225 2.773815 16 H 4.217956 4.097748 3.856439 5.189448 3.477653 11 12 13 14 15 11 H 0.000000 12 C 2.163792 0.000000 13 H 2.406199 1.104592 0.000000 14 C 3.385735 1.338311 2.122497 0.000000 15 H 3.812037 2.138693 3.115858 1.096602 0.000000 16 H 4.284354 2.138204 2.485529 1.097438 1.850064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664431 -0.713084 0.062422 2 1 0 -3.577131 -1.028914 0.585306 3 1 0 -1.912629 -1.496415 -0.059138 4 6 0 -2.478290 0.519080 -0.388126 5 1 0 -1.559438 0.820423 -0.912850 6 1 0 -3.233620 1.306129 -0.264352 7 6 0 1.360065 -1.511514 0.348086 8 1 0 0.847159 -1.302479 1.298299 9 1 0 1.499349 -2.576384 0.121006 10 6 0 1.795696 -0.552258 -0.470305 11 1 0 2.319759 -0.813301 -1.407144 12 6 0 1.659696 0.872313 -0.221810 13 1 0 2.375411 1.507357 -0.773711 14 6 0 0.751090 1.425802 0.590077 15 1 0 0.017001 0.831336 1.147088 16 1 0 0.681184 2.510222 0.743427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487817 1.5702449 1.2578775 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9797224238 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001173 -0.000136 -0.002379 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754284800989E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002065760 0.000219178 0.000936328 2 1 0.000040239 0.000309045 0.000102810 3 1 -0.002445342 -0.003310737 -0.001947979 4 6 0.000172101 0.000688815 0.000931111 5 1 0.001384788 0.000709675 0.000092032 6 1 -0.000752836 0.001278600 -0.000070721 7 6 0.001068638 -0.001543153 -0.000491072 8 1 -0.001300820 0.000138182 0.000458533 9 1 0.000112476 -0.000090396 0.000165942 10 6 0.000985790 0.002517348 -0.000932031 11 1 0.000216550 0.000284523 0.000129478 12 6 0.003503458 0.000628004 0.001023299 13 1 0.000166927 -0.000021392 0.000114329 14 6 -0.005456774 -0.001061164 -0.000954395 15 1 0.001005587 -0.000761262 0.000638833 16 1 -0.000766543 0.000014734 -0.000196498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005456774 RMS 0.001401596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004690465 RMS 0.000747985 Search for a saddle point. Step number 81 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00576 -0.00204 0.00019 0.00232 0.01005 Eigenvalues --- 0.01321 0.01463 0.01500 0.01696 0.01738 Eigenvalues --- 0.01862 0.02052 0.02230 0.02315 0.02354 Eigenvalues --- 0.02664 0.03554 0.04045 0.04121 0.04605 Eigenvalues --- 0.05408 0.06129 0.07226 0.08076 0.08516 Eigenvalues --- 0.08967 0.09701 0.10915 0.22833 0.23972 Eigenvalues --- 0.25173 0.29868 0.32734 0.34110 0.34946 Eigenvalues --- 0.35499 0.36578 0.37139 0.41070 0.59372 Eigenvalues --- 0.70752 0.77511 Eigenvectors required to have negative eigenvalues: R9 D32 R5 D30 D21 1 0.32124 -0.26022 0.24542 -0.24201 -0.22319 D24 R8 D27 D22 A36 1 -0.21237 0.20269 -0.19591 -0.17901 0.17620 RFO step: Lambda0=1.461955396D-05 Lambda=-2.41253251D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03322165 RMS(Int)= 0.00107257 Iteration 2 RMS(Cart)= 0.00080927 RMS(Int)= 0.00070630 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00070630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07541 -0.00021 0.00000 0.00143 0.00196 2.07738 R2 2.06455 0.00407 0.00000 0.02568 0.02596 2.09051 R3 2.50406 0.00260 0.00000 0.00830 0.00850 2.51257 R4 8.48433 0.00017 0.00000 0.20144 0.20081 8.68514 R5 7.27291 -0.00036 0.00000 0.09527 0.09581 7.36871 R6 2.07907 -0.00097 0.00000 -0.00136 -0.00042 2.07865 R7 2.07465 0.00026 0.00000 0.00619 0.00737 2.08202 R8 6.60267 0.00062 0.00000 0.06687 0.06664 6.66931 R9 6.22264 -0.00012 0.00000 -0.00699 -0.00551 6.21713 R10 6.75670 -0.00014 0.00000 0.12645 0.12518 6.88188 R11 2.07842 -0.00128 0.00000 -0.00697 -0.00701 2.07141 R12 2.07433 0.00004 0.00000 -0.00042 -0.00042 2.07390 R13 2.52100 0.00120 0.00000 0.00054 0.00023 2.52123 R14 2.08766 -0.00021 0.00000 0.00096 0.00096 2.08861 R15 2.74476 -0.00141 0.00000 -0.01074 -0.01092 2.73383 R16 2.08738 -0.00015 0.00000 0.00089 0.00089 2.08826 R17 2.52904 -0.00469 0.00000 -0.02241 -0.02379 2.50525 R18 2.07228 0.00140 0.00000 0.01401 0.01442 2.08669 R19 2.07386 -0.00022 0.00000 0.00007 0.00007 2.07392 A1 2.00276 -0.00017 0.00000 0.00915 0.01073 2.01350 A2 2.14841 -0.00006 0.00000 -0.01541 -0.01667 2.13174 A3 2.13201 0.00023 0.00000 0.00628 0.00589 2.13790 A4 0.75860 -0.00015 0.00000 -0.04755 -0.04742 0.71118 A5 2.09329 -0.00129 0.00000 0.00423 0.00271 2.09599 A6 2.13433 0.00000 0.00000 -0.01145 -0.01312 2.12120 A7 2.13133 0.00068 0.00000 0.03260 0.03152 2.16285 A8 1.85038 -0.00021 0.00000 -0.00749 -0.00760 1.84278 A9 2.01752 -0.00068 0.00000 -0.02112 -0.01843 1.99909 A10 0.78204 -0.00038 0.00000 -0.05946 -0.05881 0.72323 A11 2.00236 -0.00011 0.00000 0.02301 0.02170 2.02406 A12 2.37560 -0.00003 0.00000 0.07268 0.07219 2.44779 A13 0.82823 -0.00005 0.00000 -0.03698 -0.03579 0.79244 A14 2.00675 0.00021 0.00000 0.00260 0.00247 2.00922 A15 2.14792 -0.00064 0.00000 -0.00381 -0.00357 2.14435 A16 2.12847 0.00043 0.00000 0.00127 0.00114 2.12961 A17 1.91126 0.00050 0.00000 0.00588 0.00491 1.91617 A18 0.98054 -0.00043 0.00000 -0.00317 -0.00213 0.97841 A19 2.08255 -0.00001 0.00000 0.02407 0.02397 2.10652 A20 1.70330 0.00062 0.00000 -0.01297 -0.01343 1.68986 A21 2.10044 -0.00015 0.00000 -0.00597 -0.00596 2.09448 A22 2.17695 0.00073 0.00000 0.01484 0.01452 2.19148 A23 2.00563 -0.00058 0.00000 -0.00882 -0.00852 1.99711 A24 1.61098 0.00036 0.00000 0.00804 0.00795 1.61893 A25 2.13843 -0.00008 0.00000 0.00675 0.00646 2.14490 A26 1.01233 -0.00008 0.00000 -0.01588 -0.01550 0.99682 A27 2.00173 -0.00013 0.00000 -0.00175 -0.00160 2.00014 A28 2.18095 0.00026 0.00000 0.00226 0.00230 2.18324 A29 2.10046 -0.00013 0.00000 -0.00054 -0.00073 2.09973 A30 1.92873 0.00068 0.00000 0.01258 0.01223 1.94095 A31 0.90562 -0.00023 0.00000 -0.00449 -0.00366 0.90196 A32 1.80974 -0.00001 0.00000 -0.00325 -0.00323 1.80651 A33 2.13937 0.00050 0.00000 0.00364 0.00377 2.14314 A34 2.13730 -0.00062 0.00000 -0.01289 -0.01312 2.12418 A35 2.00650 0.00011 0.00000 0.00923 0.00934 2.01584 A36 1.91357 -0.00004 0.00000 -0.01422 -0.01445 1.89912 D1 0.87536 0.00013 0.00000 -0.05577 -0.05690 0.81846 D2 -2.26461 0.00005 0.00000 -0.06824 -0.06904 -2.33365 D3 -2.70520 0.00014 0.00000 -0.07561 -0.07498 -2.78018 D4 0.43480 0.00021 0.00000 -0.06328 -0.06281 0.37198 D5 -3.13858 -0.00020 0.00000 -0.01257 -0.01205 3.13256 D6 -0.00018 0.00011 0.00000 0.00118 0.00087 0.00070 D7 2.33770 0.00038 0.00000 0.06096 0.06010 2.39780 D8 0.00475 -0.00029 0.00000 -0.02595 -0.02507 -0.02031 D9 -3.14004 0.00003 0.00000 -0.01221 -0.01214 3.13101 D10 -0.80216 0.00030 0.00000 0.04758 0.04708 -0.75507 D11 -0.68571 0.00037 0.00000 0.00400 0.00291 -0.68280 D12 2.33918 0.00048 0.00000 0.10484 0.10480 2.44398 D13 -2.04622 0.00014 0.00000 0.08373 0.08404 -1.96218 D14 0.12173 -0.00013 0.00000 0.07563 0.07566 0.19738 D15 -1.02475 0.00003 0.00000 0.06375 0.06417 -0.96058 D16 2.11985 -0.00027 0.00000 0.05075 0.05229 2.17214 D17 0.37224 -0.00063 0.00000 0.01579 0.01732 0.38955 D18 1.94743 0.00012 0.00000 0.05220 0.05408 2.00151 D19 -1.19716 0.00042 0.00000 0.06509 0.06620 -1.13096 D20 -0.32802 -0.00017 0.00000 -0.00059 0.00043 -0.32759 D21 1.36994 -0.00013 0.00000 0.02582 0.02678 1.39673 D22 -0.65335 -0.00030 0.00000 0.03002 0.03058 -0.62278 D23 -2.59350 -0.00045 0.00000 0.01567 0.01607 -2.57743 D24 -0.72396 -0.00044 0.00000 0.02004 0.02103 -0.70293 D25 -2.74725 -0.00061 0.00000 0.02424 0.02482 -2.72243 D26 1.59579 -0.00077 0.00000 0.00988 0.01031 1.60610 D27 -2.50764 0.00054 0.00000 0.08696 0.08710 -2.42054 D28 1.75225 0.00037 0.00000 0.09116 0.09089 1.84314 D29 -0.18789 0.00021 0.00000 0.07681 0.07638 -0.11151 D30 1.37053 0.00009 0.00000 -0.00799 -0.00854 1.36199 D31 -2.79330 0.00018 0.00000 -0.00105 -0.00146 -2.79476 D32 -0.90925 0.00001 0.00000 -0.01220 -0.01270 -0.92195 D33 1.71260 0.00032 0.00000 0.07398 0.07440 1.78699 D34 -1.58284 -0.00007 0.00000 -0.01689 -0.01700 -1.59984 D35 1.56872 -0.00022 0.00000 -0.02263 -0.02268 1.54604 D36 -1.29240 0.00002 0.00000 0.03399 0.03399 -1.25841 D37 3.12490 0.00013 0.00000 0.00158 0.00136 3.12626 D38 0.00405 -0.00008 0.00000 -0.00168 -0.00177 0.00228 D39 1.85983 -0.00013 0.00000 0.02786 0.02793 1.88776 D40 -0.00606 -0.00003 0.00000 -0.00456 -0.00470 -0.01076 D41 -3.12690 -0.00024 0.00000 -0.00781 -0.00783 -3.13473 D42 -0.35490 -0.00016 0.00000 -0.00451 -0.00453 -0.35943 D43 -2.58264 -0.00023 0.00000 -0.01664 -0.01637 -2.59901 D44 0.54848 -0.00008 0.00000 -0.01968 -0.01932 0.52916 D45 -1.29361 0.00016 0.00000 0.01446 0.01407 -1.27955 D46 2.76183 0.00008 0.00000 0.00233 0.00223 2.76405 D47 -0.39023 0.00024 0.00000 -0.00070 -0.00073 -0.39096 D48 1.86772 -0.00004 0.00000 0.01135 0.01108 1.87880 D49 -0.36003 -0.00012 0.00000 -0.00077 -0.00076 -0.36078 D50 2.77110 0.00003 0.00000 -0.00381 -0.00371 2.76739 D51 0.18495 -0.00005 0.00000 -0.01350 -0.01378 0.17117 D52 1.18175 0.00004 0.00000 -0.01218 -0.01165 1.17010 D53 -1.95317 -0.00019 0.00000 -0.01030 -0.00997 -1.96315 D54 -0.99710 -0.00028 0.00000 -0.00775 -0.00813 -1.00523 D55 -0.00030 -0.00019 0.00000 -0.00643 -0.00601 -0.00631 D56 -3.13522 -0.00042 0.00000 -0.00456 -0.00433 -3.13955 D57 2.13347 -0.00012 0.00000 -0.01096 -0.01125 2.12223 D58 3.13027 -0.00003 0.00000 -0.00964 -0.00912 3.12115 D59 -0.00465 -0.00026 0.00000 -0.00777 -0.00744 -0.01209 D60 -0.29555 -0.00003 0.00000 0.01465 0.01514 -0.28040 D61 -1.89352 -0.00046 0.00000 0.00245 0.00300 -1.89052 D62 1.24186 -0.00025 0.00000 0.00063 0.00134 1.24320 Item Value Threshold Converged? Maximum Force 0.004690 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.146885 0.001800 NO RMS Displacement 0.033316 0.001200 NO Predicted change in Energy=-7.112422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716349 -1.070681 1.399346 2 1 0 0.194669 -1.533194 1.805043 3 1 0 -1.386579 -1.752564 0.842915 4 6 0 -0.995757 0.216881 1.578051 5 1 0 -1.906265 0.671357 1.160478 6 1 0 -0.350593 0.914399 2.135812 7 6 0 -3.269533 -1.420641 -1.899319 8 1 0 -2.195602 -1.407123 -2.118442 9 1 0 -3.726433 -2.418028 -1.869581 10 6 0 -3.979265 -0.310881 -1.687797 11 1 0 -5.063596 -0.378572 -1.484781 12 6 0 -3.459142 1.038762 -1.716579 13 1 0 -4.219490 1.821110 -1.892543 14 6 0 -2.187944 1.369609 -1.537313 15 1 0 -1.397956 0.623765 -1.339932 16 1 0 -1.853916 2.414539 -1.568848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099300 0.000000 3 H 1.106251 1.863910 0.000000 4 C 1.329594 2.128709 2.138196 0.000000 5 H 2.123123 3.112785 2.499262 1.099972 0.000000 6 H 2.148651 2.529314 3.139673 1.101756 1.852150 7 C 4.185979 5.073033 3.342983 4.465830 3.949344 8 H 3.830955 4.595979 3.089252 4.212015 3.892956 9 H 4.643473 5.446176 3.643541 5.126938 4.694525 10 C 4.555697 5.578145 3.899355 4.454842 3.657157 11 H 5.262676 6.309155 4.563603 5.126677 4.250704 12 C 4.656356 5.689210 4.317178 4.195038 3.289966 13 H 5.609901 6.663955 5.317825 5.001103 3.999236 14 C 4.092014 5.027371 4.006949 3.529247 2.800889 15 H 3.292321 4.132770 3.226746 2.973540 2.551998 16 H 4.717096 5.582511 4.837329 3.933079 3.238927 6 7 8 9 10 6 H 0.000000 7 C 5.500446 0.000000 8 H 5.185769 1.096141 0.000000 9 H 6.208425 1.097462 1.851298 0.000000 10 C 5.411891 1.334177 2.137441 2.130032 0.000000 11 H 6.082176 2.115753 3.112046 2.468897 1.105247 12 C 4.951713 2.473460 2.782154 3.470482 1.446683 13 H 5.658457 3.378079 3.816889 4.267777 2.155230 14 C 4.132181 3.014362 2.836901 4.101651 2.460797 15 H 3.641735 2.827598 2.316640 3.867149 2.767260 16 H 4.270235 4.101437 3.876068 5.191383 3.458203 11 12 13 14 15 11 H 0.000000 12 C 2.153332 0.000000 13 H 2.391106 1.105062 0.000000 14 C 3.365750 1.325723 2.111213 0.000000 15 H 3.802970 2.136018 3.114493 1.104230 0.000000 16 H 4.255653 2.119278 2.460259 1.097473 1.862035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700448 -0.717433 0.077806 2 1 0 -3.642991 -1.022842 0.554041 3 1 0 -1.927000 -1.505394 0.009358 4 6 0 -2.511728 0.511494 -0.393301 5 1 0 -1.561377 0.808881 -0.860561 6 1 0 -3.268431 1.310910 -0.346369 7 6 0 1.400793 -1.517380 0.327452 8 1 0 0.884897 -1.335859 1.277414 9 1 0 1.555570 -2.574350 0.075897 10 6 0 1.818476 -0.532134 -0.469329 11 1 0 2.347096 -0.769018 -1.410614 12 6 0 1.662851 0.882644 -0.210339 13 1 0 2.370762 1.531083 -0.757650 14 6 0 0.753806 1.414568 0.594791 15 1 0 0.014845 0.807197 1.146480 16 1 0 0.684129 2.498841 0.749528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3671107 1.5335498 1.2341977 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7199761081 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003443 -0.000431 -0.002235 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755519610985E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001588348 0.002923961 0.001038634 2 1 -0.001227464 -0.000740335 -0.000877953 3 1 0.003979751 0.003381107 0.002487359 4 6 -0.000039894 -0.003380547 -0.001605417 5 1 0.000253521 0.000928728 0.000343136 6 1 -0.000970534 -0.003186354 -0.001392392 7 6 -0.000195814 -0.000251501 0.000291601 8 1 0.001264119 -0.000102912 -0.000174545 9 1 -0.000082486 -0.000112606 -0.000072693 10 6 -0.003691981 -0.003221543 -0.000288450 11 1 -0.000230943 -0.000229438 0.000159488 12 6 -0.010601036 -0.000759197 -0.001635929 13 1 -0.000433600 0.000192627 -0.000265466 14 6 0.014348626 0.001527383 0.002224360 15 1 -0.002061129 0.003018888 -0.000519234 16 1 0.001277212 0.000011740 0.000287501 ------------------------------------------------------------------- Cartesian Forces: Max 0.014348626 RMS 0.003051751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011832754 RMS 0.001547405 Search for a saddle point. Step number 82 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00641 -0.00555 0.00021 0.00232 0.01003 Eigenvalues --- 0.01316 0.01455 0.01496 0.01669 0.01744 Eigenvalues --- 0.01862 0.02079 0.02252 0.02304 0.02346 Eigenvalues --- 0.02719 0.03515 0.04054 0.04222 0.04636 Eigenvalues --- 0.05384 0.06047 0.07186 0.08042 0.08485 Eigenvalues --- 0.08927 0.09644 0.10915 0.22211 0.23672 Eigenvalues --- 0.25047 0.29865 0.32778 0.34083 0.34915 Eigenvalues --- 0.35494 0.36587 0.37133 0.40984 0.59852 Eigenvalues --- 0.70642 0.77383 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R8 R9 1 -0.47302 -0.42485 -0.24802 -0.20699 -0.19615 D4 D10 D32 D18 D3 1 0.19102 -0.17608 0.15390 -0.14942 0.14462 RFO step: Lambda0=4.771836677D-04 Lambda=-5.60689986D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.05585045 RMS(Int)= 0.00229621 Iteration 2 RMS(Cart)= 0.00210152 RMS(Int)= 0.00099384 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00099383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07738 -0.00084 0.00000 0.00015 -0.00002 2.07735 R2 2.09051 -0.00457 0.00000 -0.03833 -0.03788 2.05263 R3 2.51257 -0.00545 0.00000 0.00817 0.00846 2.52103 R4 8.68514 -0.00019 0.00000 0.00315 0.00342 8.68857 R5 7.36871 0.00150 0.00000 -0.07567 -0.07536 7.29336 R6 2.07865 0.00135 0.00000 0.00213 0.00133 2.07997 R7 2.08202 -0.00231 0.00000 -0.00848 -0.01019 2.07182 R8 6.66931 -0.00142 0.00000 -0.11831 -0.11957 6.54974 R9 6.21713 0.00153 0.00000 -0.17388 -0.17603 6.04110 R10 6.88188 -0.00090 0.00000 0.04451 0.04665 6.92853 R11 2.07141 0.00133 0.00000 0.01589 0.01590 2.08731 R12 2.07390 0.00013 0.00000 0.00103 0.00103 2.07494 R13 2.52123 0.00070 0.00000 -0.00517 -0.00516 2.51607 R14 2.08861 0.00027 0.00000 -0.00053 -0.00053 2.08808 R15 2.73383 0.00412 0.00000 -0.01009 -0.01025 2.72359 R16 2.08826 0.00048 0.00000 0.00006 0.00006 2.08833 R17 2.50525 0.01183 0.00000 0.03226 0.03380 2.53905 R18 2.08669 -0.00390 0.00000 -0.00041 0.00067 2.08737 R19 2.07392 0.00039 0.00000 -0.00055 -0.00055 2.07337 A1 2.01350 -0.00010 0.00000 -0.02077 -0.02068 1.99281 A2 2.13174 0.00023 0.00000 0.03197 0.03252 2.16426 A3 2.13790 -0.00013 0.00000 -0.01127 -0.01191 2.12600 A4 0.71118 0.00054 0.00000 -0.00158 -0.00139 0.70979 A5 2.09599 0.00175 0.00000 -0.01150 -0.01331 2.08269 A6 2.12120 0.00043 0.00000 0.00730 0.00743 2.12863 A7 2.16285 -0.00115 0.00000 -0.00501 -0.00476 2.15809 A8 1.84278 0.00075 0.00000 -0.02394 -0.02657 1.81621 A9 1.99909 0.00073 0.00000 -0.00218 -0.00264 1.99645 A10 0.72323 0.00084 0.00000 0.05887 0.05952 0.78276 A11 2.02406 -0.00010 0.00000 -0.00123 -0.00034 2.02373 A12 2.44779 0.00023 0.00000 -0.02526 -0.02657 2.42122 A13 0.79244 0.00057 0.00000 -0.01620 -0.01735 0.77509 A14 2.00922 -0.00030 0.00000 -0.00814 -0.00812 2.00110 A15 2.14435 0.00062 0.00000 0.01446 0.01442 2.15877 A16 2.12961 -0.00032 0.00000 -0.00635 -0.00633 2.12328 A17 1.91617 -0.00062 0.00000 -0.03192 -0.03196 1.88421 A18 0.97841 0.00057 0.00000 0.01048 0.01158 0.98999 A19 2.10652 -0.00008 0.00000 0.00868 0.00897 2.11549 A20 1.68986 -0.00100 0.00000 -0.02100 -0.02276 1.66710 A21 2.09448 0.00014 0.00000 0.01008 0.01025 2.10473 A22 2.19148 -0.00089 0.00000 -0.02731 -0.02783 2.16365 A23 1.99711 0.00075 0.00000 0.01705 0.01735 2.01446 A24 1.61893 -0.00056 0.00000 -0.01861 -0.02107 1.59786 A25 2.14490 0.00020 0.00000 -0.04471 -0.04429 2.10060 A26 0.99682 -0.00005 0.00000 0.06131 0.06183 1.05865 A27 2.00014 0.00046 0.00000 -0.00357 -0.00359 1.99655 A28 2.18324 -0.00059 0.00000 0.00099 -0.00040 2.18284 A29 2.09973 0.00012 0.00000 0.00257 0.00397 2.10370 A30 1.94095 -0.00156 0.00000 -0.05235 -0.05332 1.88763 A31 0.90196 0.00064 0.00000 0.06726 0.06756 0.96952 A32 1.80651 0.00015 0.00000 0.01013 0.00969 1.81619 A33 2.14314 -0.00083 0.00000 -0.01195 -0.01077 2.13237 A34 2.12418 0.00105 0.00000 -0.00330 -0.00324 2.12094 A35 2.01584 -0.00023 0.00000 0.01534 0.01403 2.02987 A36 1.89912 0.00000 0.00000 -0.09484 -0.09433 1.80479 D1 0.81846 -0.00081 0.00000 -0.05619 -0.05619 0.76227 D2 -2.33365 -0.00055 0.00000 -0.06286 -0.06230 -2.39596 D3 -2.78018 -0.00047 0.00000 -0.04070 -0.03960 -2.81978 D4 0.37198 -0.00074 0.00000 -0.03429 -0.03394 0.33805 D5 3.13256 0.00021 0.00000 0.02390 0.02372 -3.12691 D6 0.00070 -0.00063 0.00000 0.00833 0.00912 0.00981 D7 2.39780 -0.00114 0.00000 -0.03044 -0.02962 2.36818 D8 -0.02031 0.00050 0.00000 0.01673 0.01714 -0.00317 D9 3.13101 -0.00035 0.00000 0.00115 0.00254 3.13355 D10 -0.75507 -0.00085 0.00000 -0.03762 -0.03620 -0.79127 D11 -0.68280 -0.00116 0.00000 0.02744 0.02739 -0.65541 D12 2.44398 -0.00025 0.00000 0.09195 0.09128 2.53526 D13 -1.96218 0.00020 0.00000 0.10458 0.10459 -1.85759 D14 0.19738 0.00032 0.00000 0.11446 0.11352 0.31090 D15 -0.96058 0.00030 0.00000 -0.04470 -0.04474 -1.00532 D16 2.17214 0.00106 0.00000 -0.03052 -0.03141 2.14073 D17 0.38955 0.00180 0.00000 -0.04410 -0.04711 0.34245 D18 2.00151 0.00023 0.00000 -0.06488 -0.06528 1.93623 D19 -1.13096 -0.00056 0.00000 -0.07952 -0.07894 -1.20990 D20 -0.32759 0.00054 0.00000 -0.01404 -0.01264 -0.34023 D21 1.39673 0.00035 0.00000 0.13596 0.13534 1.53206 D22 -0.62278 0.00029 0.00000 0.11169 0.11203 -0.51074 D23 -2.57743 0.00074 0.00000 0.10382 0.10377 -2.47366 D24 -0.70293 0.00083 0.00000 0.11710 0.11500 -0.58793 D25 -2.72243 0.00078 0.00000 0.09282 0.09170 -2.63074 D26 1.60610 0.00122 0.00000 0.08496 0.08343 1.68953 D27 -2.42054 -0.00068 0.00000 0.10001 0.09919 -2.32135 D28 1.84314 -0.00073 0.00000 0.07574 0.07589 1.91903 D29 -0.11151 -0.00029 0.00000 0.06787 0.06762 -0.04389 D30 1.36199 -0.00084 0.00000 0.13236 0.13217 1.49416 D31 -2.79476 -0.00060 0.00000 0.09259 0.09397 -2.70079 D32 -0.92195 -0.00056 0.00000 0.14634 0.14544 -0.77652 D33 1.78699 -0.00050 0.00000 0.03611 0.03788 1.82487 D34 -1.59984 0.00007 0.00000 -0.03368 -0.03378 -1.63362 D35 1.54604 0.00004 0.00000 -0.02822 -0.02848 1.51756 D36 -1.25841 0.00017 0.00000 0.00301 0.00394 -1.25447 D37 3.12626 0.00012 0.00000 -0.00677 -0.00673 3.11952 D38 0.00228 0.00001 0.00000 0.00626 0.00571 0.00800 D39 1.88776 0.00014 0.00000 0.00884 0.00960 1.89736 D40 -0.01076 0.00009 0.00000 -0.00094 -0.00108 -0.01183 D41 -3.13473 -0.00002 0.00000 0.01209 0.01137 -3.12336 D42 -0.35943 0.00055 0.00000 -0.06571 -0.06451 -0.42394 D43 -2.59901 0.00046 0.00000 0.00006 0.00095 -2.59806 D44 0.52916 0.00030 0.00000 -0.00117 -0.00096 0.52820 D45 -1.27955 0.00027 0.00000 -0.07304 -0.07219 -1.35174 D46 2.76405 0.00018 0.00000 -0.00728 -0.00673 2.75732 D47 -0.39096 0.00002 0.00000 -0.00851 -0.00865 -0.39961 D48 1.87880 0.00016 0.00000 -0.06062 -0.06029 1.81851 D49 -0.36078 0.00008 0.00000 0.00515 0.00517 -0.35562 D50 2.76739 -0.00009 0.00000 0.00392 0.00325 2.77064 D51 0.17117 0.00007 0.00000 -0.01420 -0.01606 0.15512 D52 1.17010 -0.00002 0.00000 0.03828 0.03560 1.20570 D53 -1.96315 0.00048 0.00000 0.02500 0.02271 -1.94044 D54 -1.00523 0.00042 0.00000 -0.04707 -0.04572 -1.05095 D55 -0.00631 0.00033 0.00000 0.00541 0.00594 -0.00037 D56 -3.13955 0.00083 0.00000 -0.00787 -0.00696 3.13668 D57 2.12223 0.00025 0.00000 -0.04842 -0.04780 2.07443 D58 3.12115 0.00016 0.00000 0.00407 0.00386 3.12501 D59 -0.01209 0.00066 0.00000 -0.00921 -0.00904 -0.02113 D60 -0.28040 0.00021 0.00000 0.01826 0.01757 -0.26283 D61 -1.89052 0.00139 0.00000 0.04189 0.04211 -1.84841 D62 1.24320 0.00093 0.00000 0.05434 0.05431 1.29751 Item Value Threshold Converged? Maximum Force 0.011833 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.267446 0.001800 NO RMS Displacement 0.056697 0.001200 NO Predicted change in Energy=-1.290093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706787 -1.038834 1.354509 2 1 0 0.214094 -1.485113 1.756063 3 1 0 -1.314806 -1.723389 0.770097 4 6 0 -1.078209 0.224574 1.568027 5 1 0 -2.015367 0.633203 1.160301 6 1 0 -0.492119 0.938559 2.158564 7 6 0 -3.277181 -1.406408 -1.890308 8 1 0 -2.204416 -1.402957 -2.153379 9 1 0 -3.738626 -2.402344 -1.861942 10 6 0 -3.978543 -0.303820 -1.635083 11 1 0 -5.055797 -0.365129 -1.396938 12 6 0 -3.429564 1.028055 -1.679375 13 1 0 -4.179936 1.826454 -1.823381 14 6 0 -2.127590 1.331247 -1.544377 15 1 0 -1.356790 0.556505 -1.383893 16 1 0 -1.772116 2.368138 -1.592374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099288 0.000000 3 H 1.086204 1.834785 0.000000 4 C 1.334071 2.151380 2.118309 0.000000 5 H 2.132089 3.132521 2.489291 1.100674 0.000000 6 H 2.145383 2.556351 3.112976 1.096361 1.846634 7 C 4.155824 5.048883 3.321017 4.410858 3.880516 8 H 3.831547 4.597791 3.072588 4.214981 3.893862 9 H 4.625663 5.436475 3.641911 5.073776 4.617155 10 C 4.492470 5.520283 3.859477 4.353281 3.542067 11 H 5.190204 6.242398 4.531659 4.995996 4.096383 12 C 4.570558 5.603079 4.247654 4.089019 3.196814 13 H 5.511045 6.564023 5.247522 4.867071 3.874476 14 C 4.004935 4.930342 3.917679 3.465976 2.795557 15 H 3.235190 4.061429 3.136774 2.983558 2.629168 16 H 4.628877 5.477646 4.746682 3.881302 3.262880 6 7 8 9 10 6 H 0.000000 7 C 5.445072 0.000000 8 H 5.196875 1.104556 0.000000 9 H 6.153528 1.098009 1.854052 0.000000 10 C 5.300039 1.331447 2.150410 2.124343 0.000000 11 H 5.930291 2.119234 3.127246 2.470105 1.104965 12 C 4.833878 2.448331 2.763239 3.449129 1.441260 13 H 5.499476 3.357207 3.800088 4.251937 2.148041 14 C 4.067031 2.989312 2.802259 4.078723 2.471375 15 H 3.666418 2.792380 2.269376 3.828375 2.770711 16 H 4.213268 4.074455 3.837026 5.166945 3.465472 11 12 13 14 15 11 H 0.000000 12 C 2.159945 0.000000 13 H 2.398337 1.105095 0.000000 14 C 3.387303 1.343609 2.129600 0.000000 15 H 3.812116 2.146174 3.126671 1.104587 0.000000 16 H 4.276856 2.133196 2.478786 1.097182 1.870287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658592 -0.710713 0.116999 2 1 0 -3.599303 -1.005673 0.603307 3 1 0 -1.896626 -1.484821 0.115716 4 6 0 -2.451967 0.480321 -0.447349 5 1 0 -1.500110 0.735520 -0.937579 6 1 0 -3.201527 1.280107 -0.469967 7 6 0 1.418107 -1.491911 0.319785 8 1 0 0.934603 -1.322409 1.298324 9 1 0 1.586477 -2.547509 0.068811 10 6 0 1.786590 -0.511010 -0.501680 11 1 0 2.285904 -0.738489 -1.460787 12 6 0 1.609741 0.889985 -0.213294 13 1 0 2.282123 1.560700 -0.778342 14 6 0 0.707773 1.393401 0.645957 15 1 0 0.012267 0.749326 1.213014 16 1 0 0.626291 2.472807 0.824987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791073 1.5768014 1.2793361 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1905955539 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000874 -0.000079 -0.004542 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760833480740E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846102 0.014352158 0.006907382 2 1 -0.000294885 0.002630028 0.000037733 3 1 -0.004675041 -0.005604743 -0.005197757 4 6 0.002281124 -0.010712105 -0.001568245 5 1 0.001076959 -0.000122986 -0.000493211 6 1 0.001267334 -0.000648243 0.000389961 7 6 0.004432215 -0.008492362 -0.001756232 8 1 -0.004478410 0.000888049 0.001362613 9 1 0.000407879 -0.000440860 0.000061569 10 6 -0.002282320 -0.002647365 -0.000931118 11 1 0.000336770 0.000075875 0.000351261 12 6 0.011381852 0.011481656 0.002393767 13 1 0.001148956 0.000853866 -0.000123292 14 6 -0.009896968 -0.005008287 -0.001904557 15 1 -0.002457688 0.004271240 -0.000089050 16 1 0.000906121 -0.000875921 0.000559175 ------------------------------------------------------------------- Cartesian Forces: Max 0.014352158 RMS 0.004611979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010893930 RMS 0.002154786 Search for a saddle point. Step number 83 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00761 -0.00196 0.00040 0.00236 0.01006 Eigenvalues --- 0.01316 0.01466 0.01514 0.01671 0.01784 Eigenvalues --- 0.01887 0.02081 0.02255 0.02300 0.02348 Eigenvalues --- 0.02778 0.03493 0.04136 0.04244 0.04711 Eigenvalues --- 0.05401 0.06026 0.07291 0.08246 0.08514 Eigenvalues --- 0.08943 0.09696 0.10980 0.22679 0.23921 Eigenvalues --- 0.25099 0.29885 0.32592 0.34158 0.34878 Eigenvalues --- 0.35501 0.36598 0.37133 0.41200 0.60290 Eigenvalues --- 0.70835 0.77128 Eigenvectors required to have negative eigenvalues: R5 R4 R9 R8 R10 1 -0.45614 -0.42881 -0.25886 -0.22334 -0.20598 D10 D4 D32 D18 D30 1 -0.17582 0.17078 0.16130 -0.15711 0.14528 RFO step: Lambda0=5.882330608D-06 Lambda=-2.81504668D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04478009 RMS(Int)= 0.00164426 Iteration 2 RMS(Cart)= 0.00136141 RMS(Int)= 0.00059068 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00059068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07735 -0.00190 0.00000 -0.00674 -0.00684 2.07052 R2 2.05263 0.00774 0.00000 0.02506 0.02531 2.07794 R3 2.52103 -0.01089 0.00000 -0.01941 -0.01943 2.50160 R4 8.68857 0.00089 0.00000 0.12205 0.12209 8.81066 R5 7.29336 -0.00251 0.00000 -0.06093 -0.06047 7.23289 R6 2.07997 -0.00083 0.00000 -0.00175 -0.00222 2.07776 R7 2.07182 -0.00012 0.00000 0.00079 0.00063 2.07246 R8 6.54974 0.00121 0.00000 -0.05692 -0.05721 6.49254 R9 6.04110 -0.00039 0.00000 -0.18714 -0.18773 5.85338 R10 6.92853 0.00059 0.00000 0.09914 0.09930 7.02783 R11 2.08731 -0.00433 0.00000 -0.01391 -0.01368 2.07363 R12 2.07494 0.00023 0.00000 -0.00095 -0.00095 2.07399 R13 2.51607 0.00684 0.00000 0.00980 0.00982 2.52589 R14 2.08808 -0.00026 0.00000 -0.00064 -0.00064 2.08744 R15 2.72359 0.00966 0.00000 0.02695 0.02694 2.75053 R16 2.08833 -0.00015 0.00000 -0.00167 -0.00167 2.08666 R17 2.53905 -0.00974 0.00000 -0.01252 -0.01224 2.52681 R18 2.08737 -0.00368 0.00000 -0.01847 -0.01830 2.06907 R19 2.07337 -0.00056 0.00000 -0.00005 -0.00005 2.07332 A1 1.99281 0.00028 0.00000 0.01112 0.01191 2.00472 A2 2.16426 -0.00232 0.00000 -0.02609 -0.02663 2.13762 A3 2.12600 0.00204 0.00000 0.01527 0.01484 2.14083 A4 0.70979 -0.00034 0.00000 -0.03248 -0.03378 0.67601 A5 2.08269 -0.00245 0.00000 -0.02821 -0.03007 2.05262 A6 2.12863 0.00163 0.00000 0.00268 0.00212 2.13076 A7 2.15809 -0.00193 0.00000 -0.01780 -0.01763 2.14047 A8 1.81621 0.00137 0.00000 -0.00950 -0.01032 1.80589 A9 1.99645 0.00030 0.00000 0.01518 0.01546 2.01191 A10 0.78276 -0.00080 0.00000 -0.01742 -0.01736 0.76540 A11 2.02373 0.00043 0.00000 0.02621 0.02686 2.05059 A12 2.42122 -0.00039 0.00000 0.04280 0.04278 2.46400 A13 0.77509 0.00001 0.00000 -0.03060 -0.03107 0.74402 A14 2.00110 0.00086 0.00000 0.00648 0.00607 2.00717 A15 2.15877 -0.00282 0.00000 -0.01242 -0.01162 2.14715 A16 2.12328 0.00196 0.00000 0.00600 0.00559 2.12887 A17 1.88421 0.00073 0.00000 -0.02698 -0.02831 1.85590 A18 0.98999 0.00014 0.00000 0.01843 0.01939 1.00939 A19 2.11549 0.00007 0.00000 -0.00130 -0.00115 2.11434 A20 1.66710 -0.00054 0.00000 -0.01099 -0.01197 1.65513 A21 2.10473 -0.00078 0.00000 -0.00872 -0.00875 2.09598 A22 2.16365 0.00124 0.00000 0.02244 0.02275 2.18639 A23 2.01446 -0.00043 0.00000 -0.01347 -0.01380 2.00066 A24 1.59786 -0.00047 0.00000 -0.01036 -0.01073 1.58713 A25 2.10060 0.00013 0.00000 -0.03301 -0.03313 2.06747 A26 1.05865 -0.00012 0.00000 0.03295 0.03320 1.09186 A27 1.99655 0.00135 0.00000 0.00702 0.00689 2.00344 A28 2.18284 -0.00071 0.00000 -0.00734 -0.00784 2.17500 A29 2.10370 -0.00064 0.00000 0.00027 0.00089 2.10458 A30 1.88763 0.00151 0.00000 -0.03826 -0.03924 1.84839 A31 0.96952 -0.00078 0.00000 0.04490 0.04525 1.01477 A32 1.81619 -0.00086 0.00000 -0.02124 -0.02032 1.79587 A33 2.13237 0.00081 0.00000 -0.00165 -0.00127 2.13110 A34 2.12094 0.00028 0.00000 0.02016 0.01956 2.14050 A35 2.02987 -0.00109 0.00000 -0.01845 -0.01835 2.01152 A36 1.80479 0.00163 0.00000 -0.05455 -0.05426 1.75052 D1 0.76227 0.00011 0.00000 -0.05925 -0.06049 0.70178 D2 -2.39596 0.00016 0.00000 -0.03913 -0.03937 -2.43532 D3 -2.81978 0.00040 0.00000 -0.05152 -0.04937 -2.86915 D4 0.33805 0.00040 0.00000 -0.07071 -0.07009 0.26795 D5 -3.12691 -0.00052 0.00000 -0.03212 -0.03259 3.12369 D6 0.00981 -0.00032 0.00000 -0.01614 -0.01628 -0.00647 D7 2.36818 0.00002 0.00000 -0.00435 -0.00425 2.36393 D8 -0.00317 -0.00049 0.00000 -0.01060 -0.00990 -0.01307 D9 3.13355 -0.00029 0.00000 0.00539 0.00641 3.13996 D10 -0.79127 0.00005 0.00000 0.01717 0.01844 -0.77283 D11 -0.65541 0.00020 0.00000 0.05086 0.04955 -0.60586 D12 2.53526 0.00144 0.00000 0.13382 0.13309 2.66835 D13 -1.85759 0.00048 0.00000 0.13116 0.13084 -1.72675 D14 0.31090 -0.00047 0.00000 0.10440 0.10327 0.41417 D15 -1.00532 -0.00085 0.00000 0.03088 0.03138 -0.97394 D16 2.14073 -0.00104 0.00000 0.01635 0.01628 2.15700 D17 0.34245 -0.00118 0.00000 -0.00318 -0.00414 0.33831 D18 1.93623 0.00130 0.00000 -0.01114 -0.01145 1.92478 D19 -1.20990 0.00150 0.00000 0.00373 0.00380 -1.20610 D20 -0.34023 0.00075 0.00000 -0.00727 -0.00695 -0.34718 D21 1.53206 0.00029 0.00000 0.08343 0.08307 1.61513 D22 -0.51074 0.00023 0.00000 0.06156 0.06178 -0.44896 D23 -2.47366 0.00100 0.00000 0.07094 0.07169 -2.40197 D24 -0.58793 -0.00094 0.00000 0.06418 0.06297 -0.52496 D25 -2.63074 -0.00099 0.00000 0.04231 0.04169 -2.58905 D26 1.68953 -0.00023 0.00000 0.05169 0.05159 1.74113 D27 -2.32135 -0.00071 0.00000 0.07242 0.07190 -2.24945 D28 1.91903 -0.00077 0.00000 0.05055 0.05061 1.96965 D29 -0.04389 0.00000 0.00000 0.05992 0.06052 0.01664 D30 1.49416 -0.00045 0.00000 0.03181 0.03194 1.52610 D31 -2.70079 0.00091 0.00000 0.02117 0.02180 -2.67899 D32 -0.77652 0.00003 0.00000 0.04787 0.04804 -0.72848 D33 1.82487 -0.00005 0.00000 0.01951 0.02022 1.84510 D34 -1.63362 -0.00113 0.00000 -0.04060 -0.04005 -1.67367 D35 1.51756 -0.00174 0.00000 -0.04839 -0.04803 1.46953 D36 -1.25447 0.00095 0.00000 0.02011 0.02081 -1.23366 D37 3.11952 0.00043 0.00000 0.01020 0.01051 3.13003 D38 0.00800 -0.00085 0.00000 0.00016 0.00031 0.00831 D39 1.89736 0.00031 0.00000 0.01180 0.01229 1.90965 D40 -0.01183 -0.00021 0.00000 0.00189 0.00198 -0.00985 D41 -3.12336 -0.00149 0.00000 -0.00815 -0.00822 -3.13158 D42 -0.42394 0.00055 0.00000 -0.03066 -0.03063 -0.45456 D43 -2.59806 0.00021 0.00000 0.01080 0.01118 -2.58689 D44 0.52820 0.00032 0.00000 0.00713 0.00713 0.53533 D45 -1.35174 0.00126 0.00000 -0.03691 -0.03683 -1.38857 D46 2.75732 0.00092 0.00000 0.00455 0.00497 2.76230 D47 -0.39961 0.00103 0.00000 0.00088 0.00093 -0.39867 D48 1.81851 0.00005 0.00000 -0.04652 -0.04657 1.77194 D49 -0.35562 -0.00029 0.00000 -0.00505 -0.00477 -0.36039 D50 2.77064 -0.00018 0.00000 -0.00873 -0.00881 2.76183 D51 0.15512 0.00005 0.00000 -0.01598 -0.01579 0.13933 D52 1.20570 -0.00004 0.00000 0.01649 0.01613 1.22183 D53 -1.94044 -0.00033 0.00000 0.03300 0.03310 -1.90734 D54 -1.05095 0.00026 0.00000 -0.03866 -0.03775 -1.08870 D55 -0.00037 0.00017 0.00000 -0.00619 -0.00583 -0.00620 D56 3.13668 -0.00011 0.00000 0.01032 0.01114 -3.13537 D57 2.07443 0.00040 0.00000 -0.04250 -0.04196 2.03246 D58 3.12501 0.00031 0.00000 -0.01003 -0.01005 3.11496 D59 -0.02113 0.00002 0.00000 0.00648 0.00692 -0.01421 D60 -0.26283 -0.00009 0.00000 0.01561 0.01530 -0.24753 D61 -1.84841 -0.00112 0.00000 0.03880 0.03906 -1.80935 D62 1.29751 -0.00085 0.00000 0.02300 0.02317 1.32068 Item Value Threshold Converged? Maximum Force 0.010894 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.186832 0.001800 NO RMS Displacement 0.045189 0.001200 NO Predicted change in Energy=-1.393658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705737 -1.008900 1.333342 2 1 0 0.221758 -1.398565 1.767400 3 1 0 -1.250199 -1.718022 0.693167 4 6 0 -1.133517 0.223315 1.559328 5 1 0 -2.056801 0.613125 1.107111 6 1 0 -0.590986 0.929799 2.199081 7 6 0 -3.296157 -1.429765 -1.899107 8 1 0 -2.238866 -1.439901 -2.192598 9 1 0 -3.776075 -2.415993 -1.859615 10 6 0 -3.961343 -0.306838 -1.610709 11 1 0 -5.029015 -0.351902 -1.330986 12 6 0 -3.401062 1.035910 -1.651251 13 1 0 -4.145139 1.845091 -1.755451 14 6 0 -2.098018 1.318651 -1.550982 15 1 0 -1.341386 0.537788 -1.422235 16 1 0 -1.711210 2.344948 -1.579985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095670 0.000000 3 H 1.099599 1.850050 0.000000 4 C 1.323790 2.123808 2.129000 0.000000 5 H 2.123091 3.110419 2.501241 1.099502 0.000000 6 H 2.126317 2.503634 3.116616 1.096697 1.855072 7 C 4.163668 5.081336 3.314954 4.401188 3.840150 8 H 3.868915 4.662399 3.063079 4.250298 3.890520 9 H 4.647780 5.493001 3.658402 5.063420 4.575251 10 C 4.445143 5.486513 3.827478 4.280981 3.443858 11 H 5.120646 6.185961 4.499214 4.884638 3.963540 12 C 4.511520 5.544246 4.207927 4.013712 3.097474 13 H 5.432807 6.480862 5.203094 4.763169 3.751421 14 C 3.959200 4.876093 3.869934 3.435702 2.750440 15 H 3.223274 4.045572 3.093852 3.005299 2.629655 16 H 4.554859 5.381007 4.678405 3.832797 3.215451 6 7 8 9 10 6 H 0.000000 7 C 5.447994 0.000000 8 H 5.255267 1.097317 0.000000 9 H 6.149156 1.097508 1.851119 0.000000 10 C 5.234795 1.336642 2.142278 2.131856 0.000000 11 H 5.813796 2.118336 3.116255 2.471796 1.104626 12 C 4.767897 2.480321 2.788081 3.478460 1.455518 13 H 5.395192 3.386161 3.823107 4.278304 2.164608 14 C 4.060212 3.018364 2.835687 4.105934 2.473412 15 H 3.718966 2.814214 2.304383 3.852769 2.759183 16 H 4.187945 4.106380 3.870245 5.196962 3.477932 11 12 13 14 15 11 H 0.000000 12 C 2.163058 0.000000 13 H 2.405864 1.104211 0.000000 14 C 3.380812 1.337131 2.123594 0.000000 15 H 3.794533 2.131393 3.111447 1.094904 0.000000 16 H 4.282853 2.138752 2.490915 1.097154 1.851346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630621 -0.711402 0.138618 2 1 0 -3.589779 -0.960345 0.606097 3 1 0 -1.859833 -1.491257 0.221254 4 6 0 -2.416553 0.442606 -0.473641 5 1 0 -1.446167 0.692385 -0.926262 6 1 0 -3.186034 1.219565 -0.557159 7 6 0 1.453953 -1.500991 0.308711 8 1 0 1.004193 -1.352619 1.298562 9 1 0 1.637728 -2.547784 0.034894 10 6 0 1.761311 -0.490607 -0.510598 11 1 0 2.223088 -0.695057 -1.493024 12 6 0 1.560295 0.920697 -0.216754 13 1 0 2.189189 1.610548 -0.806569 14 6 0 0.679890 1.393786 0.671499 15 1 0 0.026848 0.733714 1.251720 16 1 0 0.551118 2.466311 0.863477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264960 1.6057576 1.3017091 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3925657230 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001134 -0.001028 -0.005583 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755706260569E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394627 -0.002964259 -0.001256629 2 1 0.001283528 -0.001453837 0.000822660 3 1 0.000487859 0.000387400 0.000332466 4 6 -0.001627771 0.001897720 -0.000640869 5 1 0.000043841 0.000998885 0.000362082 6 1 -0.000046609 0.001015957 0.000529080 7 6 -0.001386869 0.002852496 0.001161044 8 1 0.000253718 0.000242096 -0.000124668 9 1 -0.000156706 0.000025004 -0.000002233 10 6 0.002242390 0.001548926 -0.001701354 11 1 0.000026361 0.000222090 0.000084407 12 6 0.001685583 -0.003253119 0.001078550 13 1 0.000124357 -0.000190282 -0.000389050 14 6 -0.005126113 -0.000092880 -0.000432997 15 1 0.002472810 -0.001327641 0.000290199 16 1 -0.000671006 0.000091443 -0.000112687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126113 RMS 0.001415777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004624812 RMS 0.000817791 Search for a saddle point. Step number 84 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00788 -0.00400 0.00039 0.00238 0.01006 Eigenvalues --- 0.01314 0.01458 0.01530 0.01670 0.01809 Eigenvalues --- 0.01897 0.02071 0.02243 0.02283 0.02353 Eigenvalues --- 0.02766 0.03447 0.04112 0.04315 0.04846 Eigenvalues --- 0.05342 0.05981 0.07326 0.08346 0.08515 Eigenvalues --- 0.08919 0.09696 0.11027 0.22389 0.23837 Eigenvalues --- 0.24921 0.29754 0.32502 0.34276 0.34812 Eigenvalues --- 0.35503 0.36602 0.37132 0.41597 0.60389 Eigenvalues --- 0.71005 0.76816 Eigenvectors required to have negative eigenvalues: R5 R4 R9 R8 R10 1 -0.45770 -0.40256 -0.29361 -0.23564 -0.18732 D32 D10 D4 D30 D18 1 0.17414 -0.17198 0.15815 0.15543 -0.15422 RFO step: Lambda0=3.321397178D-07 Lambda=-4.03751256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.04101559 RMS(Int)= 0.00161347 Iteration 2 RMS(Cart)= 0.00150305 RMS(Int)= 0.00067751 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00067750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07052 0.00173 0.00000 0.00934 0.01011 2.08063 R2 2.07794 -0.00050 0.00000 -0.00942 -0.00885 2.06909 R3 2.50160 0.00383 0.00000 0.01414 0.01441 2.51601 R4 8.81066 0.00012 0.00000 0.12198 0.12111 8.93177 R5 7.23289 0.00064 0.00000 -0.01785 -0.01684 7.21604 R6 2.07776 -0.00029 0.00000 0.00545 0.00546 2.08322 R7 2.07246 0.00089 0.00000 0.00284 0.00258 2.07503 R8 6.49254 0.00015 0.00000 -0.07677 -0.07754 6.41500 R9 5.85338 -0.00047 0.00000 -0.20487 -0.20505 5.64833 R10 7.02783 0.00001 0.00000 0.07739 0.07772 7.10555 R11 2.07363 0.00036 0.00000 0.00598 0.00609 2.07972 R12 2.07399 0.00005 0.00000 0.00066 0.00066 2.07465 R13 2.52589 -0.00328 0.00000 -0.00918 -0.00959 2.51630 R14 2.08744 -0.00001 0.00000 0.00117 0.00117 2.08861 R15 2.75053 -0.00462 0.00000 -0.02218 -0.02228 2.72825 R16 2.08666 -0.00019 0.00000 0.00156 0.00156 2.08822 R17 2.52681 -0.00316 0.00000 -0.00398 -0.00371 2.52310 R18 2.06907 0.00250 0.00000 0.01326 0.01399 2.08306 R19 2.07332 -0.00015 0.00000 0.00041 0.00041 2.07373 A1 2.00472 -0.00023 0.00000 0.00680 0.00935 2.01407 A2 2.13762 0.00124 0.00000 0.01601 0.01420 2.15183 A3 2.14083 -0.00101 0.00000 -0.02279 -0.02354 2.11729 A4 0.67601 -0.00017 0.00000 -0.04265 -0.04208 0.63393 A5 2.05262 0.00018 0.00000 -0.00147 -0.00385 2.04877 A6 2.13076 0.00004 0.00000 0.00295 0.00281 2.13356 A7 2.14047 0.00048 0.00000 0.00465 0.00393 2.14440 A8 1.80589 -0.00014 0.00000 -0.00012 -0.00040 1.80549 A9 2.01191 -0.00052 0.00000 -0.00754 -0.00670 2.00521 A10 0.76540 -0.00021 0.00000 -0.02786 -0.02746 0.73794 A11 2.05059 -0.00002 0.00000 0.02342 0.02342 2.07401 A12 2.46400 -0.00020 0.00000 0.05551 0.05539 2.51939 A13 0.74402 -0.00020 0.00000 -0.03796 -0.03808 0.70594 A14 2.00717 -0.00001 0.00000 -0.00354 -0.00361 2.00356 A15 2.14715 0.00031 0.00000 0.00754 0.00766 2.15481 A16 2.12887 -0.00031 0.00000 -0.00400 -0.00406 2.12481 A17 1.85590 0.00046 0.00000 -0.02350 -0.02449 1.83141 A18 1.00939 -0.00040 0.00000 0.00830 0.00957 1.01896 A19 2.11434 0.00016 0.00000 0.01548 0.01502 2.12936 A20 1.65513 0.00036 0.00000 -0.02673 -0.02752 1.62761 A21 2.09598 0.00022 0.00000 0.00399 0.00398 2.09996 A22 2.18639 0.00002 0.00000 -0.01168 -0.01204 2.17435 A23 2.00066 -0.00024 0.00000 0.00771 0.00807 2.00873 A24 1.58713 0.00033 0.00000 -0.00030 -0.00061 1.58652 A25 2.06747 -0.00004 0.00000 -0.02114 -0.02094 2.04653 A26 1.09186 0.00009 0.00000 0.02301 0.02291 1.11476 A27 2.00344 -0.00037 0.00000 -0.00295 -0.00293 2.00052 A28 2.17500 0.00051 0.00000 0.00670 0.00630 2.18130 A29 2.10458 -0.00014 0.00000 -0.00373 -0.00336 2.10122 A30 1.84839 0.00036 0.00000 -0.03186 -0.03271 1.81568 A31 1.01477 -0.00018 0.00000 0.04165 0.04213 1.05690 A32 1.79587 0.00011 0.00000 0.00168 0.00143 1.79730 A33 2.13110 0.00052 0.00000 0.00929 0.00973 2.14083 A34 2.14050 -0.00053 0.00000 -0.01297 -0.01294 2.12756 A35 2.01152 0.00001 0.00000 0.00366 0.00318 2.01470 A36 1.75052 -0.00021 0.00000 -0.06253 -0.06228 1.68824 D1 0.70178 0.00009 0.00000 -0.07796 -0.08008 0.62170 D2 -2.43532 0.00003 0.00000 -0.08173 -0.08304 -2.51837 D3 -2.86915 0.00017 0.00000 -0.08734 -0.08535 -2.95450 D4 0.26795 0.00024 0.00000 -0.08345 -0.08235 0.18560 D5 3.12369 0.00015 0.00000 0.00461 0.00424 3.12793 D6 -0.00647 0.00022 0.00000 -0.00129 -0.00149 -0.00796 D7 2.36393 0.00052 0.00000 0.03962 0.03913 2.40306 D8 -0.01307 0.00009 0.00000 0.00046 0.00102 -0.01205 D9 3.13996 0.00015 0.00000 -0.00544 -0.00471 3.13525 D10 -0.77283 0.00045 0.00000 0.03547 0.03591 -0.73692 D11 -0.60586 0.00006 0.00000 -0.01370 -0.01510 -0.62097 D12 2.66835 -0.00007 0.00000 0.11145 0.11091 2.77926 D13 -1.72675 -0.00004 0.00000 0.11286 0.11335 -1.61341 D14 0.41417 0.00001 0.00000 0.10954 0.10942 0.52359 D15 -0.97394 0.00013 0.00000 0.02984 0.02990 -0.94404 D16 2.15700 0.00007 0.00000 0.03541 0.03527 2.19227 D17 0.33831 -0.00035 0.00000 0.00024 -0.00059 0.33771 D18 1.92478 -0.00012 0.00000 0.02501 0.02576 1.95054 D19 -1.20610 -0.00006 0.00000 0.01942 0.02036 -1.18574 D20 -0.34718 -0.00046 0.00000 -0.01038 -0.00956 -0.35674 D21 1.61513 -0.00001 0.00000 0.07934 0.07912 1.69425 D22 -0.44896 -0.00042 0.00000 0.05125 0.05148 -0.39749 D23 -2.40197 -0.00038 0.00000 0.04805 0.04820 -2.35377 D24 -0.52496 -0.00030 0.00000 0.06418 0.06312 -0.46184 D25 -2.58905 -0.00071 0.00000 0.03609 0.03547 -2.55358 D26 1.74113 -0.00067 0.00000 0.03289 0.03220 1.77332 D27 -2.24945 0.00054 0.00000 0.10837 0.10786 -2.14159 D28 1.96965 0.00012 0.00000 0.08027 0.08021 2.04986 D29 0.01664 0.00017 0.00000 0.07707 0.07694 0.09357 D30 1.52610 0.00035 0.00000 0.04403 0.04423 1.57034 D31 -2.67899 0.00012 0.00000 0.03360 0.03397 -2.64502 D32 -0.72848 0.00000 0.00000 0.04507 0.04530 -0.68317 D33 1.84510 -0.00016 0.00000 0.04651 0.04748 1.89258 D34 -1.67367 0.00062 0.00000 -0.02529 -0.02533 -1.69899 D35 1.46953 0.00084 0.00000 -0.02241 -0.02225 1.44728 D36 -1.23366 -0.00009 0.00000 0.02267 0.02228 -1.21138 D37 3.13003 -0.00003 0.00000 0.00203 0.00171 3.13175 D38 0.00831 0.00006 0.00000 0.00052 0.00057 0.00888 D39 1.90965 0.00015 0.00000 0.02575 0.02557 1.93522 D40 -0.00985 0.00021 0.00000 0.00511 0.00500 -0.00485 D41 -3.13158 0.00030 0.00000 0.00360 0.00386 -3.12772 D42 -0.45456 -0.00038 0.00000 -0.02876 -0.02768 -0.48225 D43 -2.58689 -0.00041 0.00000 -0.00350 -0.00258 -2.58946 D44 0.53533 -0.00022 0.00000 -0.00223 -0.00131 0.53402 D45 -1.38857 -0.00016 0.00000 -0.02255 -0.02276 -1.41132 D46 2.76230 -0.00018 0.00000 0.00271 0.00235 2.76465 D47 -0.39867 0.00001 0.00000 0.00398 0.00361 -0.39506 D48 1.77194 -0.00007 0.00000 -0.02397 -0.02382 1.74812 D49 -0.36039 -0.00010 0.00000 0.00129 0.00129 -0.35910 D50 2.76183 0.00009 0.00000 0.00257 0.00255 2.76438 D51 0.13933 0.00003 0.00000 -0.01601 -0.01587 0.12346 D52 1.22183 0.00001 0.00000 0.01525 0.01498 1.23681 D53 -1.90734 -0.00009 0.00000 0.01779 0.01750 -1.88984 D54 -1.08870 -0.00013 0.00000 -0.03136 -0.03098 -1.11967 D55 -0.00620 -0.00015 0.00000 -0.00010 -0.00013 -0.00633 D56 -3.13537 -0.00025 0.00000 0.00244 0.00239 -3.13298 D57 2.03246 0.00007 0.00000 -0.03000 -0.02963 2.00283 D58 3.11496 0.00005 0.00000 0.00126 0.00122 3.11618 D59 -0.01421 -0.00005 0.00000 0.00380 0.00374 -0.01047 D60 -0.24753 -0.00009 0.00000 0.01694 0.01689 -0.23064 D61 -1.80935 -0.00013 0.00000 0.03899 0.03906 -1.77029 D62 1.32068 -0.00004 0.00000 0.03651 0.03658 1.35726 Item Value Threshold Converged? Maximum Force 0.004625 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.224958 0.001800 NO RMS Displacement 0.041593 0.001200 NO Predicted change in Energy=-7.505912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682589 -0.993201 1.317969 2 1 0 0.230183 -1.373030 1.802559 3 1 0 -1.171263 -1.687866 0.626969 4 6 0 -1.175703 0.223439 1.539992 5 1 0 -2.084424 0.590833 1.035502 6 1 0 -0.710029 0.938078 2.231495 7 6 0 -3.311734 -1.418093 -1.896674 8 1 0 -2.258507 -1.440549 -2.215098 9 1 0 -3.802795 -2.399337 -1.860407 10 6 0 -3.959637 -0.298391 -1.581144 11 1 0 -5.021409 -0.335132 -1.276423 12 6 0 -3.380100 1.023248 -1.623101 13 1 0 -4.114176 1.845586 -1.700584 14 6 0 -2.073275 1.288479 -1.555787 15 1 0 -1.310531 0.499173 -1.454298 16 1 0 -1.687768 2.315505 -1.584459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101022 0.000000 3 H 1.094916 1.856121 0.000000 4 C 1.331416 2.143401 2.118187 0.000000 5 H 2.134033 3.130901 2.488621 1.102390 0.000000 6 H 2.136615 2.531640 3.111724 1.098061 1.854708 7 C 4.174550 5.121673 3.320116 4.366684 3.760283 8 H 3.894380 4.726490 3.052968 4.247590 3.837084 9 H 4.670650 5.543964 3.690283 5.034211 4.503355 10 C 4.430199 5.491711 3.818565 4.214747 3.339758 11 H 5.097969 6.175482 4.502935 4.799339 3.850752 12 C 4.471300 5.523716 4.158356 3.937540 2.988968 13 H 5.380164 6.442434 5.153982 4.665546 3.630490 14 C 3.924098 4.864981 3.799563 3.394672 2.683582 15 H 3.210444 4.060303 3.022285 3.009980 2.608910 16 H 4.514644 5.362436 4.602627 3.794884 3.161649 6 7 8 9 10 6 H 0.000000 7 C 5.418689 0.000000 8 H 5.275210 1.100538 0.000000 9 H 6.119412 1.097860 1.852000 0.000000 10 C 5.159945 1.331567 2.144823 2.125220 0.000000 11 H 5.702153 2.116721 3.120366 2.467184 1.105244 12 C 4.689824 2.457573 2.771051 3.456743 1.443729 13 H 5.279492 3.366596 3.808794 4.259328 2.152856 14 C 4.040387 2.995917 2.813644 4.084608 2.465191 15 H 3.760095 2.806495 2.289104 3.844172 2.769470 16 H 4.173103 4.083443 3.851155 5.174865 3.463215 11 12 13 14 15 11 H 0.000000 12 C 2.158536 0.000000 13 H 2.399691 1.105039 0.000000 14 C 3.377226 1.335167 2.120522 0.000000 15 H 3.807666 2.141556 3.119921 1.102307 0.000000 16 H 4.270121 2.129650 2.474220 1.097370 1.859654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626065 -0.705704 0.159893 2 1 0 -3.613115 -0.952285 0.580821 3 1 0 -1.846858 -1.458544 0.317721 4 6 0 -2.373541 0.424144 -0.497636 5 1 0 -1.374970 0.659178 -0.901217 6 1 0 -3.136676 1.193385 -0.675488 7 6 0 1.473108 -1.483237 0.298051 8 1 0 1.041228 -1.349228 1.301398 9 1 0 1.672994 -2.525876 0.018325 10 6 0 1.744604 -0.472629 -0.525376 11 1 0 2.187209 -0.666334 -1.519429 12 6 0 1.522443 0.919704 -0.214881 13 1 0 2.123143 1.626783 -0.815140 14 6 0 0.659052 1.372150 0.697544 15 1 0 0.024591 0.701734 1.300108 16 1 0 0.524855 2.444622 0.887324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669567 1.6260919 1.3275258 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7495946527 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001402 0.000254 -0.002629 Ang= -0.34 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) = 0.757089244124E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001414602 0.008213662 0.002772442 2 1 -0.002482321 0.001051280 -0.000836064 3 1 0.000181343 -0.002767388 -0.001496774 4 6 0.002563328 -0.005934344 -0.000713984 5 1 0.001787830 -0.000454742 0.000769318 6 1 -0.000062828 -0.000240857 -0.000252040 7 6 0.002596122 -0.006556330 -0.001263538 8 1 -0.001789646 0.000646639 0.000525895 9 1 0.000221219 -0.000415439 0.000003737 10 6 -0.003600304 -0.001525480 -0.000050838 11 1 0.000129672 0.000150831 -0.000046539 12 6 0.001499321 0.006330618 0.001042764 13 1 0.000336184 0.000419771 -0.000347193 14 6 0.001078521 -0.000976581 0.000309798 15 1 -0.001527328 0.002284801 -0.000277686 16 1 0.000483489 -0.000226442 -0.000139299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008213662 RMS 0.002355007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007353430 RMS 0.001253409 Search for a saddle point. Step number 85 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00856 -0.00186 0.00040 0.00252 0.01003 Eigenvalues --- 0.01304 0.01437 0.01542 0.01653 0.01807 Eigenvalues --- 0.01900 0.02056 0.02223 0.02261 0.02346 Eigenvalues --- 0.02741 0.03392 0.04059 0.04322 0.04910 Eigenvalues --- 0.05278 0.05927 0.07345 0.08377 0.08493 Eigenvalues --- 0.08877 0.09684 0.11039 0.22046 0.23649 Eigenvalues --- 0.24697 0.29591 0.32304 0.34381 0.34763 Eigenvalues --- 0.35502 0.36601 0.37125 0.41850 0.60449 Eigenvalues --- 0.70995 0.76562 Eigenvectors required to have negative eigenvalues: R4 R5 R10 D4 R8 1 0.45180 0.43375 0.22146 -0.19696 0.19019 R9 D10 D16 D18 D3 1 0.18759 0.18322 0.15823 0.15350 -0.15317 RFO step: Lambda0=8.017833340D-05 Lambda=-1.94983117D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05003203 RMS(Int)= 0.00176563 Iteration 2 RMS(Cart)= 0.00154265 RMS(Int)= 0.00073000 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00072999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00272 0.00000 -0.00962 -0.00975 2.07088 R2 2.06909 0.00251 0.00000 0.01188 0.01216 2.08126 R3 2.51601 -0.00672 0.00000 -0.00972 -0.00990 2.50611 R4 8.93177 0.00006 0.00000 0.07358 0.07362 9.00539 R5 7.21604 -0.00046 0.00000 -0.07942 -0.07876 7.13728 R6 2.08322 -0.00103 0.00000 -0.01086 -0.01202 2.07119 R7 2.07503 -0.00023 0.00000 -0.00015 -0.00086 2.07417 R8 6.41500 0.00006 0.00000 -0.09763 -0.09805 6.31694 R9 5.64833 0.00091 0.00000 -0.19392 -0.19528 5.45305 R10 7.10555 -0.00009 0.00000 0.05394 0.05479 7.16034 R11 2.07972 -0.00177 0.00000 -0.00250 -0.00206 2.07765 R12 2.07465 0.00027 0.00000 -0.00065 -0.00065 2.07400 R13 2.51630 0.00568 0.00000 0.00947 0.00943 2.52572 R14 2.08861 -0.00014 0.00000 -0.00088 -0.00088 2.08773 R15 2.72825 0.00735 0.00000 0.01546 0.01523 2.74349 R16 2.08822 0.00011 0.00000 -0.00107 -0.00107 2.08715 R17 2.52310 0.00018 0.00000 0.00290 0.00355 2.52665 R18 2.08306 -0.00234 0.00000 -0.00415 -0.00364 2.07942 R19 2.07373 -0.00004 0.00000 0.00016 0.00016 2.07389 A1 2.01407 -0.00054 0.00000 -0.02005 -0.01902 1.99505 A2 2.15183 -0.00170 0.00000 -0.02248 -0.02328 2.12855 A3 2.11729 0.00224 0.00000 0.04253 0.04229 2.15958 A4 0.63393 0.00014 0.00000 -0.02114 -0.02250 0.61143 A5 2.04877 -0.00150 0.00000 -0.06217 -0.06318 1.98559 A6 2.13356 0.00032 0.00000 -0.00546 -0.00544 2.12812 A7 2.14440 -0.00041 0.00000 0.01284 0.01294 2.15734 A8 1.80549 0.00050 0.00000 -0.02974 -0.03099 1.77450 A9 2.00521 0.00009 0.00000 -0.00742 -0.00758 1.99763 A10 0.73794 -0.00001 0.00000 0.01544 0.01562 0.75356 A11 2.07401 -0.00016 0.00000 0.00791 0.00887 2.08288 A12 2.51939 0.00012 0.00000 0.00798 0.00747 2.52686 A13 0.70594 0.00034 0.00000 -0.01960 -0.02033 0.68561 A14 2.00356 0.00041 0.00000 0.00503 0.00465 2.00821 A15 2.15481 -0.00158 0.00000 -0.00983 -0.00905 2.14576 A16 2.12481 0.00118 0.00000 0.00479 0.00440 2.12921 A17 1.83141 -0.00038 0.00000 -0.05110 -0.05182 1.77959 A18 1.01896 0.00053 0.00000 0.02491 0.02570 1.04465 A19 2.12936 0.00003 0.00000 -0.00373 -0.00344 2.12592 A20 1.62761 -0.00061 0.00000 -0.01174 -0.01294 1.61467 A21 2.09996 -0.00042 0.00000 -0.00158 -0.00135 2.09861 A22 2.17435 0.00065 0.00000 0.01724 0.01751 2.19187 A23 2.00873 -0.00022 0.00000 -0.01560 -0.01611 1.99262 A24 1.58652 -0.00024 0.00000 -0.01485 -0.01575 1.57077 A25 2.04653 0.00023 0.00000 -0.02945 -0.02959 2.01694 A26 1.11476 -0.00009 0.00000 0.04468 0.04506 1.15982 A27 2.00052 0.00065 0.00000 0.00101 0.00105 2.00156 A28 2.18130 -0.00037 0.00000 -0.00455 -0.00535 2.17595 A29 2.10122 -0.00028 0.00000 0.00364 0.00438 2.10560 A30 1.81568 -0.00004 0.00000 -0.04885 -0.04970 1.76598 A31 1.05690 0.00006 0.00000 0.05440 0.05459 1.11149 A32 1.79730 -0.00003 0.00000 0.00704 0.00743 1.80473 A33 2.14083 -0.00003 0.00000 0.00021 0.00086 2.14169 A34 2.12756 0.00036 0.00000 0.00286 0.00304 2.13060 A35 2.01470 -0.00032 0.00000 -0.00299 -0.00384 2.01087 A36 1.68824 0.00033 0.00000 -0.06918 -0.06867 1.61957 D1 0.62170 -0.00030 0.00000 -0.05184 -0.05372 0.56798 D2 -2.51837 -0.00039 0.00000 -0.05252 -0.05288 -2.57125 D3 -2.95450 -0.00027 0.00000 -0.04013 -0.03776 -2.99226 D4 0.18560 -0.00018 0.00000 -0.03952 -0.03868 0.14692 D5 3.12793 -0.00015 0.00000 -0.00729 -0.00832 3.11961 D6 -0.00796 -0.00029 0.00000 0.00217 0.00191 -0.00605 D7 2.40306 -0.00037 0.00000 -0.00799 -0.00816 2.39490 D8 -0.01205 -0.00025 0.00000 -0.00795 -0.00735 -0.01940 D9 3.13525 -0.00038 0.00000 0.00151 0.00288 3.13813 D10 -0.73692 -0.00046 0.00000 -0.00865 -0.00719 -0.74411 D11 -0.62097 -0.00080 0.00000 0.03239 0.03063 -0.59034 D12 2.77926 0.00075 0.00000 0.10900 0.10776 2.88702 D13 -1.61341 0.00044 0.00000 0.11998 0.11922 -1.49419 D14 0.52359 -0.00030 0.00000 0.08936 0.08758 0.61118 D15 -0.94404 -0.00034 0.00000 0.00669 0.00681 -0.93723 D16 2.19227 -0.00022 0.00000 -0.00201 -0.00249 2.18978 D17 0.33771 0.00011 0.00000 -0.02384 -0.02551 0.31220 D18 1.95054 0.00061 0.00000 -0.03132 -0.03139 1.91915 D19 -1.18574 0.00048 0.00000 -0.02250 -0.02185 -1.20759 D20 -0.35674 0.00048 0.00000 -0.00617 -0.00538 -0.36212 D21 1.69425 -0.00019 0.00000 0.08231 0.08169 1.77594 D22 -0.39749 -0.00017 0.00000 0.05923 0.05958 -0.33791 D23 -2.35377 0.00019 0.00000 0.06522 0.06529 -2.28847 D24 -0.46184 -0.00011 0.00000 0.06307 0.06151 -0.40033 D25 -2.55358 -0.00009 0.00000 0.03999 0.03939 -2.51418 D26 1.77332 0.00026 0.00000 0.04598 0.04511 1.81843 D27 -2.14159 -0.00041 0.00000 0.07615 0.07534 -2.06626 D28 2.04986 -0.00039 0.00000 0.05307 0.05322 2.10308 D29 0.09357 -0.00003 0.00000 0.05906 0.05894 0.15251 D30 1.57034 -0.00048 0.00000 0.05954 0.05956 1.62990 D31 -2.64502 0.00021 0.00000 0.04313 0.04375 -2.60128 D32 -0.68317 -0.00023 0.00000 0.07261 0.07280 -0.61038 D33 1.89258 0.00004 0.00000 0.02759 0.02858 1.92116 D34 -1.69899 -0.00096 0.00000 -0.03985 -0.03931 -1.73830 D35 1.44728 -0.00125 0.00000 -0.03877 -0.03830 1.40898 D36 -1.21138 0.00043 0.00000 -0.00030 0.00046 -1.21092 D37 3.13175 0.00000 0.00000 -0.00605 -0.00598 3.12577 D38 0.00888 -0.00059 0.00000 -0.00985 -0.00996 -0.00108 D39 1.93522 0.00012 0.00000 0.00085 0.00154 1.93675 D40 -0.00485 -0.00031 0.00000 -0.00490 -0.00490 -0.00975 D41 -3.12772 -0.00090 0.00000 -0.00869 -0.00888 -3.13659 D42 -0.48225 0.00056 0.00000 -0.04266 -0.04293 -0.52518 D43 -2.58946 0.00024 0.00000 -0.00139 -0.00131 -2.59078 D44 0.53402 0.00040 0.00000 0.00474 0.00433 0.53835 D45 -1.41132 0.00067 0.00000 -0.05761 -0.05768 -1.46900 D46 2.76465 0.00035 0.00000 -0.01635 -0.01606 2.74859 D47 -0.39506 0.00051 0.00000 -0.01021 -0.01042 -0.40547 D48 1.74812 0.00011 0.00000 -0.06134 -0.06156 1.68656 D49 -0.35910 -0.00021 0.00000 -0.02008 -0.01994 -0.37904 D50 2.76438 -0.00005 0.00000 -0.01394 -0.01430 2.75008 D51 0.12346 -0.00005 0.00000 -0.01272 -0.01275 0.11071 D52 1.23681 0.00000 0.00000 0.02302 0.02213 1.25894 D53 -1.88984 -0.00018 0.00000 0.01586 0.01523 -1.87461 D54 -1.11967 0.00010 0.00000 -0.03531 -0.03415 -1.15383 D55 -0.00633 0.00015 0.00000 0.00044 0.00073 -0.00560 D56 -3.13298 -0.00003 0.00000 -0.00673 -0.00617 -3.13915 D57 2.00283 0.00028 0.00000 -0.02888 -0.02824 1.97460 D58 3.11618 0.00033 0.00000 0.00687 0.00664 3.12282 D59 -0.01047 0.00014 0.00000 -0.00029 -0.00025 -0.01072 D60 -0.23064 -0.00005 0.00000 0.01121 0.01104 -0.21960 D61 -1.77029 -0.00006 0.00000 0.04017 0.04041 -1.72988 D62 1.35726 0.00012 0.00000 0.04695 0.04692 1.40418 Item Value Threshold Converged? Maximum Force 0.007353 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.235173 0.001800 NO RMS Displacement 0.050621 0.001200 NO Predicted change in Energy=-5.541414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696543 -0.957823 1.274112 2 1 0 0.215219 -1.294445 1.780360 3 1 0 -1.106144 -1.679862 0.550327 4 6 0 -1.242753 0.224418 1.524523 5 1 0 -2.143184 0.569099 1.003281 6 1 0 -0.834477 0.941139 2.248650 7 6 0 -3.325375 -1.436701 -1.898529 8 1 0 -2.290802 -1.469195 -2.269186 9 1 0 -3.831677 -2.409117 -1.847467 10 6 0 -3.933768 -0.301856 -1.540248 11 1 0 -4.980620 -0.319083 -1.187629 12 6 0 -3.342280 1.023326 -1.581813 13 1 0 -4.070659 1.852168 -1.630293 14 6 0 -2.028788 1.271319 -1.551245 15 1 0 -1.274300 0.473020 -1.485600 16 1 0 -1.627602 2.292333 -1.582731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095861 0.000000 3 H 1.101353 1.845949 0.000000 4 C 1.326177 2.120867 2.143363 0.000000 5 H 2.120757 3.104628 2.517627 1.096027 0.000000 6 H 2.138880 2.513760 3.134925 1.097605 1.844470 7 C 4.147979 5.107863 3.313760 4.337501 3.720391 8 H 3.918944 4.765449 3.065525 4.284736 3.858170 9 H 4.656133 5.548062 3.702669 5.000835 4.455058 10 C 4.339417 5.406086 3.776885 4.112342 3.230216 11 H 4.982115 6.062758 4.459123 4.650034 3.693237 12 C 4.368201 5.415908 4.105307 3.833483 2.885630 13 H 5.264624 6.316840 5.100851 4.538665 3.506726 14 C 3.837523 4.766372 3.738628 3.342783 2.651754 15 H 3.161823 4.001137 2.967857 3.020537 2.637939 16 H 4.426277 5.250842 4.538743 3.752254 3.150050 6 7 8 9 10 6 H 0.000000 7 C 5.390527 0.000000 8 H 5.323667 1.099447 0.000000 9 H 6.081578 1.097515 1.853536 0.000000 10 C 5.050385 1.336556 2.143215 2.131983 0.000000 11 H 5.530522 2.119973 3.118918 2.474611 1.104779 12 C 4.579112 2.480389 2.791192 3.477319 1.451790 13 H 5.133131 3.382907 3.821980 4.273502 2.160247 14 C 3.996823 3.022435 2.845085 4.108985 2.470617 15 H 3.789090 2.832746 2.327978 3.870121 2.770594 16 H 4.139354 4.109484 3.880741 5.199198 3.471315 11 12 13 14 15 11 H 0.000000 12 C 2.154438 0.000000 13 H 2.395477 1.104475 0.000000 14 C 3.372671 1.337047 2.124352 0.000000 15 H 3.801713 2.142109 3.121315 1.100383 0.000000 16 H 4.268294 2.133190 2.482848 1.097457 1.855844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565854 -0.712067 0.186638 2 1 0 -3.559940 -0.931064 0.592524 3 1 0 -1.801606 -1.467943 0.426543 4 6 0 -2.324217 0.378447 -0.528300 5 1 0 -1.325285 0.607299 -0.916936 6 1 0 -3.088263 1.128868 -0.768797 7 6 0 1.509229 -1.479654 0.287834 8 1 0 1.130915 -1.361988 1.313415 9 1 0 1.723152 -2.513211 -0.013060 10 6 0 1.704438 -0.446902 -0.537816 11 1 0 2.100837 -0.615108 -1.555220 12 6 0 1.454269 0.947493 -0.220368 13 1 0 2.015840 1.669382 -0.839543 14 6 0 0.610590 1.372679 0.725739 15 1 0 0.021399 0.684255 1.350053 16 1 0 0.452228 2.439524 0.928657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3147234 1.6793375 1.3704218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1220148398 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000426 -0.001244 -0.007799 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757892699104E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981319 -0.000217458 0.000596711 2 1 0.001575881 -0.001561437 0.001016122 3 1 -0.000175237 0.002751964 0.001118985 4 6 0.000066517 -0.001653274 -0.001427989 5 1 -0.002689474 0.001350941 -0.001234084 6 1 0.000906739 -0.000879009 0.000407599 7 6 -0.000028842 0.003023106 0.000492743 8 1 -0.001032352 0.000224061 0.000558452 9 1 -0.000056668 0.000108548 -0.000046695 10 6 0.000459109 -0.000959950 -0.000853569 11 1 -0.000254880 -0.000598356 0.000040484 12 6 0.003462064 -0.001845539 -0.000155401 13 1 0.000383846 0.000059462 -0.000100951 14 6 -0.002630144 -0.000786947 -0.000586686 15 1 -0.000971410 0.001099592 0.000044758 16 1 0.000003532 -0.000115705 0.000129520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462064 RMS 0.001225188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003457954 RMS 0.000726489 Search for a saddle point. Step number 86 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00852 -0.00269 0.00042 0.00290 0.01010 Eigenvalues --- 0.01299 0.01433 0.01552 0.01655 0.01807 Eigenvalues --- 0.01910 0.02048 0.02212 0.02247 0.02344 Eigenvalues --- 0.02757 0.03387 0.04044 0.04343 0.04954 Eigenvalues --- 0.05376 0.05961 0.07397 0.08422 0.08545 Eigenvalues --- 0.08866 0.09722 0.11098 0.22144 0.23654 Eigenvalues --- 0.24765 0.29519 0.32032 0.34371 0.34697 Eigenvalues --- 0.35503 0.36601 0.37114 0.41839 0.60494 Eigenvalues --- 0.70860 0.76332 Eigenvectors required to have negative eigenvalues: R4 R5 R10 D4 D10 1 0.46497 0.42571 0.22750 -0.20050 0.18552 R8 D16 R9 D3 D12 1 0.17910 0.16239 0.16197 -0.15336 0.15066 RFO step: Lambda0=5.975490683D-05 Lambda=-2.74307207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03625305 RMS(Int)= 0.00296275 Iteration 2 RMS(Cart)= 0.00275324 RMS(Int)= 0.00038196 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00038194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07088 0.00184 0.00000 0.00797 0.00818 2.07906 R2 2.08126 -0.00210 0.00000 -0.00587 -0.00566 2.07559 R3 2.50611 -0.00063 0.00000 0.00318 0.00344 2.50955 R4 9.00539 0.00038 0.00000 0.00714 0.00692 9.01231 R5 7.13728 0.00044 0.00000 -0.08391 -0.08382 7.05345 R6 2.07119 0.00218 0.00000 0.01768 0.01753 2.08872 R7 2.07417 -0.00016 0.00000 -0.00138 -0.00173 2.07245 R8 6.31694 0.00073 0.00000 -0.08940 -0.08958 6.22737 R9 5.45305 -0.00115 0.00000 -0.23479 -0.23520 5.21785 R10 7.16034 0.00022 0.00000 0.04509 0.04542 7.20577 R11 2.07765 -0.00094 0.00000 -0.00340 -0.00340 2.07425 R12 2.07400 -0.00007 0.00000 0.00021 0.00021 2.07422 R13 2.52572 -0.00346 0.00000 -0.00714 -0.00724 2.51848 R14 2.08773 0.00026 0.00000 0.00050 0.00050 2.08823 R15 2.74349 -0.00146 0.00000 -0.00695 -0.00700 2.73649 R16 2.08715 -0.00020 0.00000 0.00105 0.00105 2.08820 R17 2.52665 -0.00286 0.00000 -0.00729 -0.00670 2.51996 R18 2.07942 -0.00123 0.00000 -0.00522 -0.00495 2.07447 R19 2.07389 -0.00011 0.00000 0.00008 0.00008 2.07397 A1 1.99505 0.00037 0.00000 0.01690 0.01739 2.01244 A2 2.12855 0.00160 0.00000 0.02247 0.02222 2.15077 A3 2.15958 -0.00197 0.00000 -0.03940 -0.03971 2.11987 A4 0.61143 -0.00004 0.00000 -0.01972 -0.01964 0.59179 A5 1.98559 0.00160 0.00000 0.00405 0.00316 1.98875 A6 2.12812 0.00097 0.00000 0.00898 0.00925 2.13737 A7 2.15734 -0.00129 0.00000 -0.02108 -0.02124 2.13610 A8 1.77450 0.00068 0.00000 0.00298 0.00269 1.77719 A9 1.99763 0.00032 0.00000 0.01204 0.01192 2.00955 A10 0.75356 -0.00015 0.00000 -0.00835 -0.00845 0.74511 A11 2.08288 0.00049 0.00000 0.01605 0.01657 2.09945 A12 2.52686 -0.00063 0.00000 0.03050 0.03042 2.55728 A13 0.68561 -0.00021 0.00000 -0.02135 -0.02171 0.66390 A14 2.00821 -0.00012 0.00000 0.00031 0.00029 2.00850 A15 2.14576 0.00041 0.00000 -0.00087 -0.00083 2.14493 A16 2.12921 -0.00029 0.00000 0.00058 0.00056 2.12976 A17 1.77959 0.00088 0.00000 -0.00732 -0.00768 1.77190 A18 1.04465 -0.00009 0.00000 0.01111 0.01164 1.05629 A19 2.12592 0.00004 0.00000 0.00783 0.00767 2.13359 A20 1.61467 -0.00043 0.00000 -0.02468 -0.02516 1.58951 A21 2.09861 0.00004 0.00000 0.00102 0.00097 2.09958 A22 2.19187 -0.00084 0.00000 -0.01530 -0.01549 2.17637 A23 1.99262 0.00079 0.00000 0.01427 0.01451 2.00714 A24 1.57077 -0.00010 0.00000 -0.00634 -0.00666 1.56411 A25 2.01694 -0.00008 0.00000 -0.03594 -0.03579 1.98115 A26 1.15982 0.00021 0.00000 0.03931 0.03916 1.19898 A27 2.00156 0.00000 0.00000 -0.00181 -0.00199 1.99958 A28 2.17595 0.00039 0.00000 0.00786 0.00746 2.18341 A29 2.10560 -0.00039 0.00000 -0.00608 -0.00550 2.10010 A30 1.76598 0.00049 0.00000 -0.04647 -0.04683 1.71916 A31 1.11149 -0.00043 0.00000 0.04527 0.04552 1.15701 A32 1.80473 -0.00004 0.00000 0.00438 0.00418 1.80891 A33 2.14169 0.00007 0.00000 0.00364 0.00406 2.14575 A34 2.13060 -0.00002 0.00000 -0.00290 -0.00277 2.12783 A35 2.01087 -0.00005 0.00000 -0.00078 -0.00135 2.00952 A36 1.61957 0.00078 0.00000 -0.05340 -0.05321 1.56636 D1 0.56798 -0.00016 0.00000 -0.05140 -0.05188 0.51610 D2 -2.57125 -0.00003 0.00000 -0.03848 -0.03842 -2.60967 D3 -2.99226 0.00020 0.00000 -0.03638 -0.03591 -3.02817 D4 0.14692 0.00007 0.00000 -0.04946 -0.04902 0.09791 D5 3.11961 0.00015 0.00000 -0.01330 -0.01361 3.10600 D6 -0.00605 -0.00002 0.00000 -0.00876 -0.00875 -0.01479 D7 2.39490 0.00024 0.00000 -0.00151 -0.00125 2.39365 D8 -0.01940 0.00029 0.00000 0.00077 0.00057 -0.01883 D9 3.13813 0.00012 0.00000 0.00531 0.00543 -3.13962 D10 -0.74411 0.00039 0.00000 0.01256 0.01292 -0.73118 D11 -0.59034 -0.00038 0.00000 -0.00572 -0.00616 -0.59650 D12 2.88702 -0.00045 0.00000 0.06489 0.06479 2.95180 D13 -1.49419 -0.00045 0.00000 0.06809 0.06840 -1.42579 D14 0.61118 0.00023 0.00000 0.07075 0.07086 0.68204 D15 -0.93723 -0.00003 0.00000 0.00207 0.00200 -0.93523 D16 2.18978 0.00012 0.00000 -0.00237 -0.00282 2.18696 D17 0.31220 -0.00027 0.00000 -0.01304 -0.01440 0.29781 D18 1.91915 0.00034 0.00000 -0.00762 -0.00754 1.91161 D19 -1.20759 0.00017 0.00000 -0.00339 -0.00301 -1.21060 D20 -0.36212 0.00016 0.00000 -0.00707 -0.00675 -0.36887 D21 1.77594 0.00034 0.00000 0.07073 0.07006 1.84601 D22 -0.33791 0.00046 0.00000 0.04842 0.04875 -0.28916 D23 -2.28847 0.00052 0.00000 0.04853 0.04863 -2.23985 D24 -0.40033 -0.00045 0.00000 0.05627 0.05461 -0.34572 D25 -2.51418 -0.00033 0.00000 0.03396 0.03330 -2.48089 D26 1.81843 -0.00027 0.00000 0.03407 0.03318 1.85161 D27 -2.06626 -0.00037 0.00000 0.05800 0.05722 -2.00904 D28 2.10308 -0.00025 0.00000 0.03569 0.03591 2.13898 D29 0.15251 -0.00019 0.00000 0.03579 0.03579 0.18830 D30 1.62990 0.00032 0.00000 0.05330 0.05347 1.68337 D31 -2.60128 0.00025 0.00000 0.03885 0.03958 -2.56169 D32 -0.61038 -0.00010 0.00000 0.05435 0.05445 -0.55593 D33 1.92116 -0.00012 0.00000 0.01260 0.01323 1.93439 D34 -1.73830 0.00072 0.00000 -0.01640 -0.01655 -1.75485 D35 1.40898 0.00084 0.00000 -0.02149 -0.02165 1.38733 D36 -1.21092 0.00014 0.00000 0.02392 0.02390 -1.18702 D37 3.12577 0.00014 0.00000 0.01032 0.01028 3.13605 D38 -0.00108 0.00015 0.00000 0.01101 0.01097 0.00989 D39 1.93675 0.00026 0.00000 0.01848 0.01845 1.95521 D40 -0.00975 0.00027 0.00000 0.00489 0.00483 -0.00491 D41 -3.13659 0.00028 0.00000 0.00557 0.00552 -3.13107 D42 -0.52518 -0.00010 0.00000 -0.02489 -0.02415 -0.54933 D43 -2.59078 0.00004 0.00000 0.01942 0.01995 -2.57083 D44 0.53835 -0.00005 0.00000 0.01720 0.01772 0.55607 D45 -1.46900 -0.00001 0.00000 -0.02558 -0.02540 -1.49440 D46 2.74859 0.00013 0.00000 0.01873 0.01870 2.76729 D47 -0.40547 0.00004 0.00000 0.01652 0.01647 -0.38900 D48 1.68656 0.00000 0.00000 -0.02485 -0.02466 1.66190 D49 -0.37904 0.00014 0.00000 0.01946 0.01944 -0.35960 D50 2.75008 0.00005 0.00000 0.01725 0.01721 2.76730 D51 0.11071 0.00023 0.00000 -0.01194 -0.01182 0.09889 D52 1.25894 0.00001 0.00000 0.01311 0.01273 1.27167 D53 -1.87461 -0.00009 0.00000 0.01975 0.01932 -1.85529 D54 -1.15383 0.00044 0.00000 -0.03174 -0.03132 -1.18515 D55 -0.00560 0.00023 0.00000 -0.00669 -0.00677 -0.01237 D56 -3.13915 0.00012 0.00000 -0.00005 -0.00017 -3.13932 D57 1.97460 0.00035 0.00000 -0.03405 -0.03364 1.94096 D58 3.12282 0.00013 0.00000 -0.00900 -0.00908 3.11374 D59 -0.01072 0.00003 0.00000 -0.00236 -0.00249 -0.01321 D60 -0.21960 0.00004 0.00000 0.00884 0.00871 -0.21089 D61 -1.72988 -0.00027 0.00000 0.04085 0.04051 -1.68937 D62 1.40418 -0.00017 0.00000 0.03463 0.03432 1.43850 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.179339 0.001800 NO RMS Displacement 0.038160 0.001200 NO Predicted change in Energy=-4.967195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694815 -0.939802 1.257429 2 1 0 0.214407 -1.265638 1.784277 3 1 0 -1.074187 -1.638532 0.499642 4 6 0 -1.295968 0.220693 1.492898 5 1 0 -2.190242 0.549956 0.932941 6 1 0 -0.929379 0.930373 2.244361 7 6 0 -3.327122 -1.427750 -1.886125 8 1 0 -2.297442 -1.457821 -2.265178 9 1 0 -3.835881 -2.399433 -1.843844 10 6 0 -3.924921 -0.299740 -1.503534 11 1 0 -4.965889 -0.318374 -1.133183 12 6 0 -3.314001 1.012471 -1.546431 13 1 0 -4.031205 1.853082 -1.555491 14 6 0 -2.001362 1.247148 -1.558059 15 1 0 -1.251418 0.446198 -1.524167 16 1 0 -1.594332 2.265909 -1.589026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100192 0.000000 3 H 1.098357 1.857367 0.000000 4 C 1.327998 2.138998 2.119542 0.000000 5 H 2.135643 3.131052 2.494554 1.105301 0.000000 6 H 2.127583 2.518410 3.108743 1.096691 1.858579 7 C 4.129052 5.102995 3.288165 4.273260 3.626424 8 H 3.904552 4.769110 3.028736 4.235977 3.777649 9 H 4.649163 5.554600 3.701060 4.944700 4.372363 10 C 4.297230 5.373704 3.732527 4.020056 3.109261 11 H 4.933890 6.020328 4.422022 4.544801 3.567504 12 C 4.305012 5.360322 4.028770 3.733214 2.761166 13 H 5.181141 6.237442 5.015864 4.408956 3.358508 14 C 3.796944 4.732328 3.663459 3.295380 2.593614 15 H 3.157226 4.003102 2.910895 3.025809 2.632401 16 H 4.380413 5.207929 4.458446 3.710820 3.108041 6 7 8 9 10 6 H 0.000000 7 C 5.326428 0.000000 8 H 5.283088 1.097646 0.000000 9 H 6.020696 1.097629 1.852282 0.000000 10 C 4.953097 1.332722 2.137743 2.128955 0.000000 11 H 5.409305 2.117356 3.114540 2.472401 1.105043 12 C 4.479204 2.463786 2.766285 3.464376 1.448088 13 H 4.991151 3.371782 3.804165 4.266753 2.156070 14 C 3.963318 3.003390 2.811502 4.092028 2.468991 15 H 3.813128 2.819795 2.295333 3.857364 2.775693 16 H 4.113475 4.090715 3.849378 5.182170 3.467205 11 12 13 14 15 11 H 0.000000 12 C 2.161169 0.000000 13 H 2.401499 1.105030 0.000000 14 C 3.379319 1.333503 2.118355 0.000000 15 H 3.812445 2.139021 3.115690 1.097764 0.000000 16 H 4.272435 2.128423 2.471822 1.097499 1.852874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546563 -0.702471 0.201608 2 1 0 -3.553275 -0.913151 0.592206 3 1 0 -1.770772 -1.424882 0.489114 4 6 0 -2.264354 0.355037 -0.550465 5 1 0 -1.241593 0.572172 -0.908935 6 1 0 -3.026390 1.086681 -0.844961 7 6 0 1.511145 -1.461606 0.289869 8 1 0 1.141609 -1.336115 1.315794 9 1 0 1.738102 -2.495754 0.000354 10 6 0 1.676281 -0.440096 -0.550008 11 1 0 2.056404 -0.615115 -1.572747 12 6 0 1.407554 0.945398 -0.225734 13 1 0 1.929645 1.677243 -0.868318 14 6 0 0.593585 1.361740 0.745011 15 1 0 0.034231 0.673002 1.391422 16 1 0 0.426147 2.427910 0.944386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393200 1.7211761 1.4110140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6561015427 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001993 0.000269 -0.002135 Ang= 0.34 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) = 0.758865647409E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834541 0.002678919 -0.000540384 2 1 -0.002293755 0.000192202 -0.000293514 3 1 0.001005113 -0.001327608 0.000103090 4 6 0.000554535 -0.001603316 -0.001292457 5 1 0.002738321 -0.001212518 0.002238844 6 1 -0.000430071 0.000963549 0.000591307 7 6 0.000804012 -0.003608627 -0.000328852 8 1 0.000186520 -0.000116912 -0.000291249 9 1 0.000044966 -0.000167441 -0.000066915 10 6 -0.002016267 0.000268676 0.000262680 11 1 0.000105811 0.000281080 -0.000157127 12 6 -0.002028215 0.002256029 0.000635373 13 1 0.000136429 0.000202604 -0.000358933 14 6 0.001435277 0.001330495 -0.000354374 15 1 0.000305897 -0.000256991 -0.000128091 16 1 0.000285967 0.000119859 -0.000019399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608627 RMS 0.001195612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003692830 RMS 0.000688402 Search for a saddle point. Step number 87 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00864 -0.00237 0.00049 0.00301 0.01017 Eigenvalues --- 0.01289 0.01419 0.01565 0.01650 0.01803 Eigenvalues --- 0.01915 0.02040 0.02197 0.02239 0.02370 Eigenvalues --- 0.02748 0.03374 0.04025 0.04373 0.04967 Eigenvalues --- 0.05510 0.06050 0.07444 0.08413 0.08628 Eigenvalues --- 0.08852 0.09734 0.11125 0.22140 0.23538 Eigenvalues --- 0.24671 0.29451 0.31773 0.34376 0.34682 Eigenvalues --- 0.35503 0.36598 0.37111 0.41763 0.60605 Eigenvalues --- 0.70631 0.76198 Eigenvectors required to have negative eigenvalues: R4 R5 R10 D4 D10 1 0.46133 0.42213 0.22646 -0.19873 0.18454 R8 D16 R9 D12 D1 1 0.18172 0.16583 0.15551 0.15375 -0.15109 RFO step: Lambda0=3.104083268D-05 Lambda=-2.37122817D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05032715 RMS(Int)= 0.00172447 Iteration 2 RMS(Cart)= 0.00146271 RMS(Int)= 0.00086012 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00086012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07906 -0.00182 0.00000 -0.00817 -0.00812 2.07094 R2 2.07559 0.00048 0.00000 0.00576 0.00613 2.08172 R3 2.50955 -0.00196 0.00000 -0.00130 -0.00132 2.50823 R4 9.01231 -0.00021 0.00000 0.02176 0.02166 9.03398 R5 7.05345 0.00013 0.00000 -0.06509 -0.06437 6.98909 R6 2.08872 -0.00228 0.00000 -0.02014 -0.02122 2.06749 R7 2.07245 0.00080 0.00000 0.00350 0.00290 2.07534 R8 6.22737 -0.00026 0.00000 -0.10383 -0.10447 6.12289 R9 5.21785 0.00145 0.00000 -0.19750 -0.19869 5.01916 R10 7.20577 0.00015 0.00000 0.07557 0.07638 7.28215 R11 2.07425 0.00028 0.00000 0.00530 0.00578 2.08003 R12 2.07422 0.00012 0.00000 -0.00018 -0.00018 2.07404 R13 2.51848 0.00369 0.00000 0.00678 0.00652 2.52500 R14 2.08823 -0.00016 0.00000 -0.00031 -0.00031 2.08792 R15 2.73649 0.00306 0.00000 0.00425 0.00384 2.74033 R16 2.08820 0.00007 0.00000 -0.00083 -0.00083 2.08738 R17 2.51996 0.00193 0.00000 0.00891 0.00948 2.52944 R18 2.07447 0.00043 0.00000 0.00992 0.01081 2.08528 R19 2.07397 0.00022 0.00000 0.00014 0.00014 2.07411 A1 2.01244 -0.00042 0.00000 -0.01353 -0.01205 2.00038 A2 2.15077 -0.00111 0.00000 -0.01811 -0.01944 2.13133 A3 2.11987 0.00154 0.00000 0.03177 0.03158 2.15145 A4 0.59179 0.00008 0.00000 -0.02808 -0.02868 0.56312 A5 1.98875 -0.00108 0.00000 -0.05965 -0.06051 1.92824 A6 2.13737 -0.00021 0.00000 -0.00411 -0.00385 2.13351 A7 2.13610 0.00051 0.00000 0.01754 0.01734 2.15344 A8 1.77719 0.00009 0.00000 -0.03111 -0.03243 1.74476 A9 2.00955 -0.00029 0.00000 -0.01334 -0.01341 1.99614 A10 0.74511 0.00016 0.00000 0.02197 0.02222 0.76734 A11 2.09945 -0.00045 0.00000 0.01159 0.01293 2.11238 A12 2.55728 0.00040 0.00000 0.00238 0.00118 2.55846 A13 0.66390 0.00022 0.00000 -0.02871 -0.02956 0.63435 A14 2.00850 0.00005 0.00000 -0.00206 -0.00230 2.00619 A15 2.14493 -0.00039 0.00000 0.00485 0.00534 2.15027 A16 2.12976 0.00033 0.00000 -0.00279 -0.00304 2.12673 A17 1.77190 -0.00072 0.00000 -0.03230 -0.03334 1.73856 A18 1.05629 0.00031 0.00000 0.01817 0.01938 1.07567 A19 2.13359 -0.00005 0.00000 0.01285 0.01313 2.14672 A20 1.58951 -0.00004 0.00000 -0.02029 -0.02166 1.56785 A21 2.09958 -0.00021 0.00000 -0.00242 -0.00213 2.09746 A22 2.17637 0.00067 0.00000 0.01556 0.01557 2.19195 A23 2.00714 -0.00046 0.00000 -0.01310 -0.01341 1.99373 A24 1.56411 -0.00008 0.00000 -0.01307 -0.01362 1.55049 A25 1.98115 0.00027 0.00000 -0.03420 -0.03428 1.94687 A26 1.19898 -0.00013 0.00000 0.04905 0.04927 1.24825 A27 1.99958 0.00030 0.00000 0.00423 0.00422 2.00380 A28 2.18341 -0.00011 0.00000 -0.00790 -0.00874 2.17468 A29 2.10010 -0.00019 0.00000 0.00381 0.00460 2.10470 A30 1.71916 -0.00046 0.00000 -0.05383 -0.05450 1.66466 A31 1.15701 0.00013 0.00000 0.05991 0.05999 1.21700 A32 1.80891 0.00013 0.00000 -0.00087 -0.00064 1.80828 A33 2.14575 -0.00022 0.00000 -0.00412 -0.00350 2.14225 A34 2.12783 0.00030 0.00000 0.00487 0.00491 2.13274 A35 2.00952 -0.00008 0.00000 -0.00076 -0.00142 2.00810 A36 1.56636 -0.00031 0.00000 -0.07839 -0.07732 1.48904 D1 0.51610 -0.00026 0.00000 -0.06804 -0.07068 0.44542 D2 -2.60967 -0.00059 0.00000 -0.07795 -0.07852 -2.68819 D3 -3.02817 -0.00048 0.00000 -0.04644 -0.04356 -3.07173 D4 0.09791 -0.00019 0.00000 -0.03721 -0.03613 0.06178 D5 3.10600 0.00028 0.00000 0.01487 0.01346 3.11947 D6 -0.01479 -0.00001 0.00000 0.00908 0.00857 -0.00622 D7 2.39365 -0.00008 0.00000 0.00830 0.00789 2.40154 D8 -0.01883 -0.00004 0.00000 0.00480 0.00538 -0.01345 D9 -3.13962 -0.00033 0.00000 -0.00099 0.00049 -3.13914 D10 -0.73118 -0.00040 0.00000 -0.00177 -0.00020 -0.73138 D11 -0.59650 -0.00036 0.00000 0.01953 0.01739 -0.57911 D12 2.95180 0.00036 0.00000 0.10366 0.10174 3.05354 D13 -1.42579 0.00027 0.00000 0.10435 0.10374 -1.32205 D14 0.68204 -0.00035 0.00000 0.07798 0.07589 0.75793 D15 -0.93523 -0.00032 0.00000 -0.01262 -0.01246 -0.94769 D16 2.18696 -0.00004 0.00000 -0.00688 -0.00764 2.17932 D17 0.29781 0.00031 0.00000 -0.04021 -0.04208 0.25573 D18 1.91161 0.00025 0.00000 -0.01987 -0.01944 1.89216 D19 -1.21060 -0.00002 0.00000 -0.02534 -0.02406 -1.23466 D20 -0.36887 0.00002 0.00000 -0.00340 -0.00207 -0.37094 D21 1.84601 -0.00047 0.00000 0.08529 0.08455 1.93055 D22 -0.28916 -0.00041 0.00000 0.07298 0.07330 -0.21586 D23 -2.23985 -0.00028 0.00000 0.06833 0.06869 -2.17115 D24 -0.34572 0.00006 0.00000 0.06629 0.06442 -0.28130 D25 -2.48089 0.00012 0.00000 0.05398 0.05318 -2.42770 D26 1.85161 0.00024 0.00000 0.04933 0.04857 1.90019 D27 -2.00904 -0.00003 0.00000 0.08830 0.08695 -1.92208 D28 2.13898 0.00003 0.00000 0.07600 0.07571 2.21470 D29 0.18830 0.00016 0.00000 0.07135 0.07110 0.25940 D30 1.68337 -0.00031 0.00000 0.07324 0.07326 1.75662 D31 -2.56169 0.00005 0.00000 0.06436 0.06509 -2.49660 D32 -0.55593 -0.00026 0.00000 0.09104 0.09120 -0.46473 D33 1.93439 0.00011 0.00000 0.05018 0.05143 1.98582 D34 -1.75485 -0.00072 0.00000 -0.04343 -0.04292 -1.79777 D35 1.38733 -0.00080 0.00000 -0.04366 -0.04322 1.34411 D36 -1.18702 0.00004 0.00000 0.02384 0.02454 -1.16248 D37 3.13605 -0.00010 0.00000 0.00006 0.00018 3.13623 D38 0.00989 -0.00030 0.00000 -0.00274 -0.00281 0.00708 D39 1.95521 -0.00005 0.00000 0.02360 0.02421 1.97942 D40 -0.00491 -0.00019 0.00000 -0.00018 -0.00015 -0.00506 D41 -3.13107 -0.00039 0.00000 -0.00298 -0.00314 -3.13421 D42 -0.54933 0.00046 0.00000 -0.04053 -0.04059 -0.58993 D43 -2.57083 0.00013 0.00000 0.00347 0.00370 -2.56713 D44 0.55607 0.00028 0.00000 0.01449 0.01417 0.57024 D45 -1.49440 0.00040 0.00000 -0.03979 -0.03973 -1.53413 D46 2.76729 0.00007 0.00000 0.00422 0.00457 2.77186 D47 -0.38900 0.00022 0.00000 0.01523 0.01504 -0.37396 D48 1.66190 0.00021 0.00000 -0.04252 -0.04263 1.61927 D49 -0.35960 -0.00012 0.00000 0.00148 0.00167 -0.35793 D50 2.76730 0.00002 0.00000 0.01250 0.01214 2.77944 D51 0.09889 -0.00013 0.00000 -0.01499 -0.01509 0.08380 D52 1.27167 -0.00024 0.00000 0.02270 0.02194 1.29361 D53 -1.85529 -0.00008 0.00000 0.02348 0.02296 -1.83233 D54 -1.18515 0.00001 0.00000 -0.04354 -0.04237 -1.22752 D55 -0.01237 -0.00009 0.00000 -0.00585 -0.00535 -0.01772 D56 -3.13932 0.00007 0.00000 -0.00507 -0.00433 3.13953 D57 1.94096 0.00017 0.00000 -0.03193 -0.03134 1.90962 D58 3.11374 0.00007 0.00000 0.00576 0.00569 3.11943 D59 -0.01321 0.00023 0.00000 0.00654 0.00670 -0.00651 D60 -0.21089 -0.00013 0.00000 0.01364 0.01365 -0.19724 D61 -1.68937 0.00026 0.00000 0.03974 0.04033 -1.64904 D62 1.43850 0.00011 0.00000 0.03905 0.03943 1.47793 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.251629 0.001800 NO RMS Displacement 0.050834 0.001200 NO Predicted change in Energy=-3.792734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702588 -0.902605 1.208407 2 1 0 0.195242 -1.192857 1.765763 3 1 0 -1.002377 -1.611310 0.420125 4 6 0 -1.361012 0.220595 1.466514 5 1 0 -2.245717 0.522355 0.897983 6 1 0 -1.062536 0.929512 2.250379 7 6 0 -3.336428 -1.437281 -1.879829 8 1 0 -2.316683 -1.489702 -2.290837 9 1 0 -3.866430 -2.397206 -1.832684 10 6 0 -3.900751 -0.299136 -1.465683 11 1 0 -4.930704 -0.303345 -1.065758 12 6 0 -3.280502 1.011221 -1.498830 13 1 0 -3.987432 1.859487 -1.470171 14 6 0 -1.960529 1.226143 -1.554690 15 1 0 -1.222194 0.406112 -1.564117 16 1 0 -1.533113 2.236757 -1.580060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095897 0.000000 3 H 1.101600 1.849360 0.000000 4 C 1.327298 2.123516 2.139959 0.000000 5 H 2.123234 3.106972 2.515307 1.094071 0.000000 6 H 2.138205 2.514221 3.131968 1.098224 1.842463 7 C 4.093921 5.081611 3.281443 4.224788 3.570162 8 H 3.898037 4.780574 3.015213 4.237466 3.771204 9 H 4.635943 5.558458 3.727678 4.900481 4.313593 10 C 4.212265 5.293216 3.698465 3.913844 3.000150 11 H 4.838172 5.923180 4.398906 4.407904 3.427421 12 C 4.199702 5.253219 3.968615 3.619778 2.656026 13 H 5.059064 6.105966 4.952797 4.267103 3.229496 14 C 3.707923 4.639430 3.587351 3.240096 2.567538 15 H 3.109602 3.956504 2.838227 3.039476 2.668904 16 H 4.280294 5.093524 4.369215 3.657341 3.096397 6 7 8 9 10 6 H 0.000000 7 C 5.275501 0.000000 8 H 5.296048 1.100707 0.000000 9 H 5.966597 1.097534 1.853425 0.000000 10 C 4.834683 1.336170 2.146531 2.130203 0.000000 11 H 5.242082 2.119018 3.121117 2.470852 1.104881 12 C 4.356904 2.478598 2.794787 3.474499 1.450118 13 H 4.823107 3.385307 3.831705 4.273814 2.160367 14 C 3.920833 3.015400 2.836295 4.103461 2.469586 15 H 3.853546 2.822722 2.306543 3.862992 2.771594 16 H 4.074628 4.103700 3.873716 5.194400 3.471245 11 12 13 14 15 11 H 0.000000 12 C 2.153788 0.000000 13 H 2.393983 1.104594 0.000000 14 C 3.376437 1.338521 2.125230 0.000000 15 H 3.808509 2.146404 3.125326 1.103484 0.000000 16 H 4.273202 2.135861 2.485576 1.097574 1.856928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487159 -0.707027 0.226600 2 1 0 -3.504033 -0.901366 0.586027 3 1 0 -1.727276 -1.414382 0.595043 4 6 0 -2.205986 0.308705 -0.580216 5 1 0 -1.188361 0.516632 -0.924011 6 1 0 -2.961633 1.016288 -0.946849 7 6 0 1.538832 -1.447799 0.279937 8 1 0 1.198271 -1.349242 1.321983 9 1 0 1.792947 -2.469741 -0.029322 10 6 0 1.640923 -0.411676 -0.557545 11 1 0 1.993619 -0.567184 -1.593009 12 6 0 1.336219 0.968548 -0.233541 13 1 0 1.810250 1.715438 -0.895037 14 6 0 0.544901 1.355857 0.774153 15 1 0 0.037465 0.640206 1.443505 16 1 0 0.342370 2.413707 0.985346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3135603 1.7804948 1.4628996 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1250468471 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000527 -0.000402 -0.008175 Ang= -0.94 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) = 0.761789925890E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263010 0.001355571 0.000059567 2 1 0.001273876 -0.001446003 0.000907524 3 1 -0.000118094 0.002211045 0.001557971 4 6 0.003011464 -0.002747151 0.000696015 5 1 -0.003811880 0.001106318 -0.002168424 6 1 0.000818850 -0.000970161 0.000349447 7 6 0.000901827 0.001800180 0.000420269 8 1 -0.001960488 0.000618011 0.000706092 9 1 -0.000021585 -0.000047867 -0.000084849 10 6 -0.000170296 -0.001361426 -0.000437442 11 1 -0.000347652 -0.000541807 -0.000157889 12 6 0.005750859 -0.000335514 -0.001468020 13 1 0.000480126 -0.000069437 -0.000025983 14 6 -0.002740168 -0.001867310 -0.000362345 15 1 -0.002524099 0.002540626 -0.000060776 16 1 -0.000279731 -0.000245075 0.000068842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005750859 RMS 0.001608707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004442762 RMS 0.000869170 Search for a saddle point. Step number 88 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00870 -0.00128 0.00068 0.00305 0.01015 Eigenvalues --- 0.01279 0.01414 0.01579 0.01646 0.01798 Eigenvalues --- 0.01925 0.02027 0.02173 0.02225 0.02392 Eigenvalues --- 0.02763 0.03354 0.03983 0.04376 0.04974 Eigenvalues --- 0.05455 0.06123 0.07479 0.08391 0.08705 Eigenvalues --- 0.08828 0.09750 0.11152 0.22290 0.23467 Eigenvalues --- 0.24670 0.29343 0.31407 0.34303 0.34646 Eigenvalues --- 0.35501 0.36593 0.37105 0.41626 0.60441 Eigenvalues --- 0.70328 0.75964 Eigenvectors required to have negative eigenvalues: R4 R5 R10 D4 D1 1 0.46454 0.39661 0.25575 -0.20829 -0.19234 D13 D12 D10 D14 D16 1 0.19185 0.19078 0.18701 0.17857 0.16257 RFO step: Lambda0=9.345415344D-05 Lambda=-1.30705965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.05088981 RMS(Int)= 0.00178271 Iteration 2 RMS(Cart)= 0.00153144 RMS(Int)= 0.00076182 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00076182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07094 0.00152 0.00000 0.00039 0.00049 2.07144 R2 2.08172 -0.00213 0.00000 -0.00039 0.00004 2.08176 R3 2.50823 -0.00201 0.00000 -0.00195 -0.00165 2.50658 R4 9.03398 0.00033 0.00000 -0.02388 -0.02401 9.00996 R5 6.98909 0.00040 0.00000 0.05779 0.05816 7.04724 R6 2.06749 0.00347 0.00000 -0.00035 -0.00121 2.06629 R7 2.07534 -0.00040 0.00000 0.00159 0.00118 2.07652 R8 6.12289 0.00147 0.00000 0.08398 0.08361 6.20651 R9 5.01916 -0.00100 0.00000 0.21237 0.21122 5.23038 R10 7.28215 0.00026 0.00000 -0.09501 -0.09451 7.18764 R11 2.08003 -0.00189 0.00000 -0.00055 -0.00030 2.07973 R12 2.07404 0.00005 0.00000 0.00001 0.00001 2.07405 R13 2.52500 -0.00271 0.00000 -0.00047 -0.00062 2.52438 R14 2.08792 0.00027 0.00000 -0.00004 -0.00004 2.08788 R15 2.74033 -0.00002 0.00000 0.00235 0.00217 2.74250 R16 2.08738 -0.00036 0.00000 -0.00014 -0.00014 2.08724 R17 2.52944 -0.00444 0.00000 -0.00485 -0.00376 2.52568 R18 2.08528 -0.00308 0.00000 -0.00155 -0.00078 2.08450 R19 2.07411 -0.00034 0.00000 -0.00001 -0.00001 2.07410 A1 2.00038 0.00006 0.00000 0.00168 0.00252 2.00291 A2 2.13133 0.00116 0.00000 0.00134 0.00077 2.13210 A3 2.15145 -0.00122 0.00000 -0.00298 -0.00327 2.14818 A4 0.56312 0.00012 0.00000 0.02411 0.02346 0.58658 A5 1.92824 0.00141 0.00000 0.04020 0.03891 1.96716 A6 2.13351 0.00069 0.00000 -0.00002 0.00020 2.13371 A7 2.15344 -0.00127 0.00000 -0.00104 -0.00121 2.15223 A8 1.74476 0.00052 0.00000 0.03246 0.03120 1.77596 A9 1.99614 0.00058 0.00000 0.00115 0.00108 1.99722 A10 0.76734 -0.00030 0.00000 -0.01557 -0.01570 0.75163 A11 2.11238 0.00068 0.00000 -0.02199 -0.02057 2.09181 A12 2.55846 -0.00102 0.00000 -0.00633 -0.00739 2.55107 A13 0.63435 -0.00017 0.00000 0.03228 0.03143 0.66578 A14 2.00619 0.00002 0.00000 -0.00026 -0.00035 2.00584 A15 2.15027 -0.00012 0.00000 0.00047 0.00065 2.15092 A16 2.12673 0.00010 0.00000 -0.00021 -0.00030 2.12643 A17 1.73856 0.00093 0.00000 0.02140 0.02070 1.75927 A18 1.07567 0.00010 0.00000 -0.01969 -0.01836 1.05730 A19 2.14672 0.00011 0.00000 -0.01733 -0.01732 2.12940 A20 1.56785 -0.00064 0.00000 0.03221 0.03077 1.59862 A21 2.09746 -0.00004 0.00000 0.00028 0.00034 2.09780 A22 2.19195 -0.00080 0.00000 0.00003 -0.00006 2.19188 A23 1.99373 0.00084 0.00000 -0.00031 -0.00028 1.99344 A24 1.55049 -0.00024 0.00000 0.01786 0.01677 1.56726 A25 1.94687 -0.00013 0.00000 0.03980 0.03990 1.98677 A26 1.24825 0.00037 0.00000 -0.05298 -0.05273 1.19551 A27 2.00380 -0.00008 0.00000 0.00202 0.00178 2.00558 A28 2.17468 0.00051 0.00000 0.00043 -0.00021 2.17447 A29 2.10470 -0.00044 0.00000 -0.00245 -0.00157 2.10313 A30 1.66466 0.00088 0.00000 0.05675 0.05601 1.72067 A31 1.21700 -0.00055 0.00000 -0.05874 -0.05845 1.15855 A32 1.80828 -0.00008 0.00000 -0.00298 -0.00284 1.80544 A33 2.14225 0.00003 0.00000 -0.00158 -0.00093 2.14132 A34 2.13274 -0.00006 0.00000 -0.00091 -0.00078 2.13196 A35 2.00810 0.00003 0.00000 0.00252 0.00174 2.00984 A36 1.48904 0.00123 0.00000 0.06944 0.07026 1.55930 D1 0.44542 -0.00010 0.00000 0.07493 0.07347 0.51890 D2 -2.68819 -0.00009 0.00000 0.06888 0.06860 -2.61959 D3 -3.07173 0.00031 0.00000 0.03021 0.03246 -3.03927 D4 0.06178 0.00032 0.00000 0.03636 0.03740 0.09918 D5 3.11947 0.00007 0.00000 0.01014 0.00917 3.12864 D6 -0.00622 -0.00004 0.00000 0.00225 0.00217 -0.00405 D7 2.40154 0.00037 0.00000 0.00527 0.00597 2.40751 D8 -0.01345 0.00007 0.00000 0.00354 0.00386 -0.00959 D9 -3.13914 -0.00005 0.00000 -0.00435 -0.00314 3.14091 D10 -0.73138 0.00036 0.00000 -0.00133 0.00066 -0.73072 D11 -0.57911 -0.00055 0.00000 -0.01763 -0.01873 -0.59784 D12 3.05354 -0.00028 0.00000 -0.10479 -0.10617 2.94737 D13 -1.32205 -0.00032 0.00000 -0.10829 -0.10833 -1.43038 D14 0.75793 0.00029 0.00000 -0.09100 -0.09243 0.66550 D15 -0.94769 -0.00005 0.00000 0.00443 0.00474 -0.94295 D16 2.17932 0.00003 0.00000 0.01164 0.01115 2.19047 D17 0.25573 -0.00037 0.00000 0.04605 0.04392 0.29964 D18 1.89216 0.00065 0.00000 0.02782 0.02809 1.92025 D19 -1.23466 0.00054 0.00000 0.02050 0.02159 -1.21307 D20 -0.37094 0.00048 0.00000 0.00095 0.00189 -0.36905 D21 1.93055 0.00011 0.00000 -0.09711 -0.09779 1.83276 D22 -0.21586 0.00034 0.00000 -0.08138 -0.08090 -0.29676 D23 -2.17115 0.00034 0.00000 -0.07842 -0.07808 -2.24923 D24 -0.28130 -0.00051 0.00000 -0.06799 -0.07011 -0.35141 D25 -2.42770 -0.00028 0.00000 -0.05226 -0.05322 -2.48092 D26 1.90019 -0.00028 0.00000 -0.04930 -0.05040 1.84979 D27 -1.92208 -0.00057 0.00000 -0.08342 -0.08459 -2.00668 D28 2.21470 -0.00034 0.00000 -0.06770 -0.06770 2.14699 D29 0.25940 -0.00033 0.00000 -0.06473 -0.06488 0.19452 D30 1.75662 0.00049 0.00000 -0.08940 -0.08921 1.66742 D31 -2.49660 0.00028 0.00000 -0.07265 -0.07159 -2.56819 D32 -0.46473 -0.00007 0.00000 -0.09692 -0.09664 -0.56138 D33 1.98582 0.00006 0.00000 -0.04436 -0.04306 1.94277 D34 -1.79777 0.00052 0.00000 0.03496 0.03499 -1.76278 D35 1.34411 0.00076 0.00000 0.03700 0.03695 1.38106 D36 -1.16248 0.00006 0.00000 -0.03104 -0.03060 -1.19308 D37 3.13623 -0.00013 0.00000 -0.00225 -0.00221 3.13401 D38 0.00708 -0.00009 0.00000 -0.00198 -0.00220 0.00488 D39 1.97942 0.00032 0.00000 -0.02887 -0.02851 1.95091 D40 -0.00506 0.00013 0.00000 -0.00008 -0.00012 -0.00518 D41 -3.13421 0.00017 0.00000 0.00019 -0.00010 -3.13431 D42 -0.58993 -0.00013 0.00000 0.04357 0.04423 -0.54570 D43 -2.56713 0.00016 0.00000 -0.01002 -0.00930 -2.57643 D44 0.57024 -0.00001 0.00000 -0.00956 -0.00929 0.56095 D45 -1.53413 -0.00012 0.00000 0.04136 0.04170 -1.49242 D46 2.77186 0.00017 0.00000 -0.01224 -0.01183 2.76002 D47 -0.37396 0.00000 0.00000 -0.01177 -0.01182 -0.38578 D48 1.61927 -0.00008 0.00000 0.04161 0.04171 1.66098 D49 -0.35793 0.00021 0.00000 -0.01199 -0.01182 -0.36976 D50 2.77944 0.00004 0.00000 -0.01152 -0.01181 2.76762 D51 0.08380 0.00027 0.00000 0.01633 0.01617 0.09997 D52 1.29361 0.00018 0.00000 -0.01680 -0.01758 1.27602 D53 -1.83233 -0.00023 0.00000 -0.01962 -0.02035 -1.85268 D54 -1.22752 0.00057 0.00000 0.03540 0.03660 -1.19093 D55 -0.01772 0.00048 0.00000 0.00228 0.00284 -0.01487 D56 3.13953 0.00007 0.00000 -0.00054 0.00008 3.13961 D57 1.90962 0.00039 0.00000 0.03590 0.03661 1.94623 D58 3.11943 0.00030 0.00000 0.00278 0.00286 3.12229 D59 -0.00651 -0.00011 0.00000 -0.00005 0.00010 -0.00641 D60 -0.19724 0.00010 0.00000 -0.01442 -0.01447 -0.21170 D61 -1.64904 -0.00063 0.00000 -0.04661 -0.04636 -1.69540 D62 1.47793 -0.00025 0.00000 -0.04400 -0.04379 1.43414 Item Value Threshold Converged? Maximum Force 0.004443 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.259573 0.001800 NO RMS Displacement 0.051008 0.001200 NO Predicted change in Energy=-3.979740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705040 -0.939034 1.247011 2 1 0 0.193625 -1.261890 1.785275 3 1 0 -1.075297 -1.655078 0.496172 4 6 0 -1.290818 0.226707 1.486405 5 1 0 -2.180345 0.555444 0.942101 6 1 0 -0.925176 0.943451 2.234768 7 6 0 -3.323876 -1.435879 -1.889898 8 1 0 -2.294224 -1.476498 -2.276387 9 1 0 -3.839178 -2.403832 -1.843834 10 6 0 -3.917118 -0.302752 -1.504452 11 1 0 -4.956626 -0.319103 -1.130464 12 6 0 -3.317451 1.018392 -1.538500 13 1 0 -4.037410 1.855941 -1.550153 14 6 0 -2.001983 1.254424 -1.550855 15 1 0 -1.251479 0.446542 -1.522025 16 1 0 -1.591359 2.271905 -1.578651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096158 0.000000 3 H 1.101620 1.851093 0.000000 4 C 1.326423 2.123398 2.137317 0.000000 5 H 2.122019 3.106346 2.511253 1.093432 0.000000 6 H 2.137259 2.513422 3.130113 1.098847 1.843092 7 C 4.116473 5.090185 3.285952 4.277491 3.645990 8 H 3.902398 4.767866 3.033934 4.250451 3.807942 9 H 4.639157 5.544183 3.698013 4.950188 4.389815 10 C 4.277014 5.351678 3.729239 4.015346 3.120657 11 H 4.910468 5.992952 4.415370 4.536966 3.573247 12 C 4.291303 5.345542 4.039132 3.726131 2.767799 13 H 5.171142 6.224758 5.028799 4.406683 3.369171 14 C 3.784359 4.720413 3.676176 3.284342 2.595229 15 H 3.144197 3.993156 2.919069 3.016707 2.635634 16 H 4.368073 5.195179 4.471287 3.696990 3.106016 6 7 8 9 10 6 H 0.000000 7 C 5.331777 0.000000 8 H 5.299148 1.100548 0.000000 9 H 6.027497 1.097539 1.853088 0.000000 10 C 4.948385 1.335844 2.146473 2.129739 0.000000 11 H 5.401058 2.118916 3.121072 2.470563 1.104859 12 C 4.468350 2.479307 2.795702 3.475204 1.451269 13 H 4.984403 3.385356 3.830309 4.274484 2.162526 14 C 3.948058 3.016634 2.840729 4.104140 2.468743 15 H 3.803536 2.823768 2.313972 3.863209 2.769004 16 H 4.092769 4.104406 3.877033 5.194760 3.470377 11 12 13 14 15 11 H 0.000000 12 C 2.154595 0.000000 13 H 2.398315 1.104521 0.000000 14 C 3.373816 1.336533 2.122448 0.000000 15 H 3.803637 2.143718 3.122277 1.103069 0.000000 16 H 4.270740 2.133612 2.481331 1.097567 1.857600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530200 -0.712990 0.196204 2 1 0 -3.538002 -0.927860 0.570009 3 1 0 -1.764360 -1.450690 0.484048 4 6 0 -2.263927 0.356813 -0.541373 5 1 0 -1.256961 0.578900 -0.905088 6 1 0 -3.024875 1.094661 -0.831206 7 6 0 1.515625 -1.466945 0.286772 8 1 0 1.150842 -1.358711 1.319450 9 1 0 1.747352 -2.495990 -0.016479 10 6 0 1.672659 -0.434556 -0.546292 11 1 0 2.049648 -0.600192 -1.571551 12 6 0 1.400568 0.955307 -0.229389 13 1 0 1.923816 1.689121 -0.867899 14 6 0 0.584227 1.365276 0.746231 15 1 0 0.030203 0.664450 1.393271 16 1 0 0.408623 2.428882 0.952526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3147876 1.7311569 1.4134474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6281901404 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001527 0.000186 0.006601 Ang= -0.78 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) = 0.759154925012E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000940 0.000161610 -0.000140181 2 1 0.001169225 -0.001389234 0.000577426 3 1 0.000386382 0.002025537 0.001454105 4 6 0.002503509 -0.001697733 0.001487877 5 1 -0.003887917 0.001633283 -0.002488152 6 1 0.000596189 -0.001059803 -0.000023235 7 6 0.000874979 0.001637453 0.000258712 8 1 -0.001853319 0.000630780 0.000693859 9 1 -0.000023509 -0.000085195 -0.000064390 10 6 -0.000076939 -0.000271669 -0.000344238 11 1 -0.000311807 -0.000513704 -0.000137167 12 6 0.003120565 -0.001461701 -0.001043880 13 1 0.000131236 -0.000216267 0.000057986 14 6 -0.000434519 -0.001541724 -0.000277397 15 1 -0.002134497 0.002390350 -0.000109968 16 1 -0.000060517 -0.000241984 0.000098643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887917 RMS 0.001301490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003645686 RMS 0.000716007 Search for a saddle point. Step number 89 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00816 -0.00046 0.00056 0.00300 0.00995 Eigenvalues --- 0.01291 0.01349 0.01489 0.01648 0.01753 Eigenvalues --- 0.01909 0.02041 0.02197 0.02233 0.02397 Eigenvalues --- 0.02751 0.03440 0.03987 0.04386 0.04968 Eigenvalues --- 0.05634 0.06151 0.07618 0.08417 0.08847 Eigenvalues --- 0.09233 0.09915 0.11214 0.23618 0.23983 Eigenvalues --- 0.24911 0.29851 0.32193 0.34351 0.34842 Eigenvalues --- 0.35505 0.36643 0.37133 0.41881 0.60877 Eigenvalues --- 0.70766 0.76816 Eigenvectors required to have negative eigenvalues: R4 R5 R10 D4 D10 1 -0.48118 -0.38440 -0.22051 0.21369 -0.19387 D16 D3 D1 D12 D13 1 -0.17233 0.16886 0.16719 -0.16557 -0.16511 RFO step: Lambda0=4.543961402D-05 Lambda=-4.70760217D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.03390435 RMS(Int)= 0.00105042 Iteration 2 RMS(Cart)= 0.00082349 RMS(Int)= 0.00044386 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00044386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07144 0.00134 0.00000 -0.00051 -0.00069 2.07075 R2 2.08176 -0.00200 0.00000 0.00272 0.00266 2.08442 R3 2.50658 -0.00075 0.00000 0.00151 0.00170 2.50828 R4 9.00996 0.00026 0.00000 -0.07576 -0.07557 8.93439 R5 7.04724 0.00071 0.00000 0.11184 0.11164 7.15888 R6 2.06629 0.00365 0.00000 0.00021 0.00078 2.06707 R7 2.07652 -0.00068 0.00000 -0.00026 -0.00011 2.07641 R8 6.20651 0.00116 0.00000 0.12107 0.12087 6.32738 R9 5.23038 -0.00128 0.00000 0.19026 0.19071 5.42109 R10 7.18764 0.00021 0.00000 0.08654 0.08638 7.27402 R11 2.07973 -0.00178 0.00000 -0.00474 -0.00458 2.07516 R12 2.07405 0.00008 0.00000 -0.00020 -0.00020 2.07385 R13 2.52438 -0.00243 0.00000 0.00107 0.00106 2.52544 R14 2.08788 0.00025 0.00000 -0.00037 -0.00037 2.08751 R15 2.74250 -0.00091 0.00000 -0.00142 -0.00136 2.74114 R16 2.08724 -0.00025 0.00000 0.00042 0.00042 2.08766 R17 2.52568 -0.00184 0.00000 0.00345 0.00271 2.52839 R18 2.08450 -0.00281 0.00000 0.00111 0.00094 2.08544 R19 2.07410 -0.00025 0.00000 0.00014 0.00014 2.07424 A1 2.00291 0.00004 0.00000 0.00036 0.00026 2.00316 A2 2.13210 0.00111 0.00000 0.00944 0.00964 2.14173 A3 2.14818 -0.00116 0.00000 -0.00983 -0.00997 2.13821 A4 0.58658 0.00011 0.00000 0.02098 0.02051 0.60709 A5 1.96716 0.00132 0.00000 0.01650 0.01578 1.98294 A6 2.13371 0.00038 0.00000 0.00264 0.00249 2.13620 A7 2.15223 -0.00085 0.00000 -0.00151 -0.00158 2.15064 A8 1.77596 0.00019 0.00000 -0.03149 -0.03162 1.74435 A9 1.99722 0.00047 0.00000 -0.00122 -0.00105 1.99617 A10 0.75163 -0.00009 0.00000 0.03385 0.03439 0.78602 A11 2.09181 0.00053 0.00000 0.00549 0.00487 2.09667 A12 2.55107 -0.00075 0.00000 -0.04456 -0.04489 2.50618 A13 0.66578 -0.00007 0.00000 -0.00169 -0.00120 0.66458 A14 2.00584 -0.00001 0.00000 0.00387 0.00397 2.00981 A15 2.15092 -0.00008 0.00000 -0.00783 -0.00804 2.14287 A16 2.12643 0.00008 0.00000 0.00397 0.00407 2.13050 A17 1.75927 0.00087 0.00000 0.06621 0.06634 1.82561 A18 1.05730 -0.00001 0.00000 -0.02114 -0.02098 1.03633 A19 2.12940 0.00014 0.00000 0.03926 0.03894 2.16835 A20 1.59862 -0.00047 0.00000 -0.01439 -0.01452 1.58410 A21 2.09780 -0.00002 0.00000 -0.00114 -0.00070 2.09710 A22 2.19188 -0.00073 0.00000 -0.00670 -0.00721 2.18468 A23 1.99344 0.00075 0.00000 0.00781 0.00787 2.00132 A24 1.56726 -0.00007 0.00000 -0.00856 -0.00888 1.55838 A25 1.98677 -0.00014 0.00000 -0.00445 -0.00412 1.98266 A26 1.19551 0.00019 0.00000 0.00354 0.00354 1.19905 A27 2.00558 -0.00027 0.00000 -0.00194 -0.00195 2.00363 A28 2.17447 0.00040 0.00000 0.00118 0.00143 2.17590 A29 2.10313 -0.00013 0.00000 0.00072 0.00040 2.10353 A30 1.72067 0.00056 0.00000 0.01586 0.01559 1.73625 A31 1.15855 -0.00037 0.00000 -0.01551 -0.01522 1.14333 A32 1.80544 -0.00007 0.00000 -0.00476 -0.00461 1.80083 A33 2.14132 0.00004 0.00000 -0.00204 -0.00142 2.13990 A34 2.13196 0.00005 0.00000 -0.00151 -0.00209 2.12987 A35 2.00984 -0.00008 0.00000 0.00351 0.00348 2.01331 A36 1.55930 0.00100 0.00000 0.02099 0.02062 1.57992 D1 0.51890 -0.00018 0.00000 0.00861 0.00817 0.52707 D2 -2.61959 -0.00005 0.00000 0.01846 0.01834 -2.60125 D3 -3.03927 0.00033 0.00000 0.05864 0.05943 -2.97985 D4 0.09918 0.00020 0.00000 0.04873 0.04932 0.14850 D5 3.12864 -0.00003 0.00000 -0.02564 -0.02531 3.10333 D6 -0.00405 -0.00009 0.00000 -0.01300 -0.01308 -0.01713 D7 2.40751 0.00009 0.00000 -0.04421 -0.04422 2.36329 D8 -0.00959 0.00011 0.00000 -0.01498 -0.01438 -0.02397 D9 3.14091 0.00005 0.00000 -0.00235 -0.00215 3.13876 D10 -0.73072 0.00023 0.00000 -0.03356 -0.03330 -0.76401 D11 -0.59784 -0.00063 0.00000 0.05571 0.05576 -0.54208 D12 2.94737 -0.00028 0.00000 0.01638 0.01651 2.96388 D13 -1.43038 -0.00036 0.00000 -0.00978 -0.01002 -1.44039 D14 0.66550 0.00028 0.00000 0.00479 0.00465 0.67015 D15 -0.94295 0.00005 0.00000 -0.01643 -0.01573 -0.95868 D16 2.19047 0.00010 0.00000 -0.02803 -0.02697 2.16350 D17 0.29964 -0.00021 0.00000 -0.04149 -0.03943 0.26022 D18 1.92025 0.00041 0.00000 -0.04231 -0.04251 1.87774 D19 -1.21307 0.00035 0.00000 -0.03059 -0.03119 -1.24426 D20 -0.36905 0.00047 0.00000 0.00867 0.00879 -0.36026 D21 1.83276 0.00004 0.00000 0.03494 0.03526 1.86802 D22 -0.29676 0.00020 0.00000 0.04238 0.04211 -0.25465 D23 -2.24923 0.00029 0.00000 0.03802 0.03765 -2.21158 D24 -0.35141 -0.00037 0.00000 0.01115 0.01304 -0.33837 D25 -2.48092 -0.00021 0.00000 0.01859 0.01988 -2.46104 D26 1.84979 -0.00012 0.00000 0.01422 0.01543 1.86522 D27 -2.00668 -0.00051 0.00000 0.00223 0.00270 -2.00398 D28 2.14699 -0.00035 0.00000 0.00966 0.00954 2.15653 D29 0.19452 -0.00026 0.00000 0.00530 0.00509 0.19961 D30 1.66742 0.00039 0.00000 0.05566 0.05541 1.72283 D31 -2.56819 0.00002 0.00000 0.04825 0.04801 -2.52018 D32 -0.56138 -0.00004 0.00000 0.05114 0.05046 -0.51091 D33 1.94277 0.00002 0.00000 0.01752 0.01753 1.96030 D34 -1.76278 0.00061 0.00000 0.00770 0.00762 -1.75516 D35 1.38106 0.00085 0.00000 0.00048 0.00037 1.38142 D36 -1.19308 0.00006 0.00000 0.04430 0.04429 -1.14879 D37 3.13401 -0.00012 0.00000 0.00460 0.00469 3.13870 D38 0.00488 -0.00002 0.00000 0.00753 0.00754 0.01242 D39 1.95091 0.00031 0.00000 0.03661 0.03654 1.98746 D40 -0.00518 0.00013 0.00000 -0.00309 -0.00306 -0.00824 D41 -3.13431 0.00023 0.00000 -0.00017 -0.00021 -3.13452 D42 -0.54570 -0.00023 0.00000 -0.01228 -0.01166 -0.55735 D43 -2.57643 0.00002 0.00000 -0.00241 -0.00206 -2.57849 D44 0.56095 -0.00019 0.00000 -0.01484 -0.01459 0.54636 D45 -1.49242 -0.00017 0.00000 0.02481 0.02519 -1.46723 D46 2.76002 0.00009 0.00000 0.03468 0.03479 2.79481 D47 -0.38578 -0.00013 0.00000 0.02225 0.02226 -0.36352 D48 1.66098 -0.00007 0.00000 0.02763 0.02795 1.68893 D49 -0.36976 0.00019 0.00000 0.03751 0.03755 -0.33221 D50 2.76762 -0.00003 0.00000 0.02507 0.02502 2.79264 D51 0.09997 0.00029 0.00000 -0.00320 -0.00370 0.09627 D52 1.27602 0.00019 0.00000 -0.01145 -0.01190 1.26412 D53 -1.85268 -0.00006 0.00000 -0.00831 -0.00857 -1.86125 D54 -1.19093 0.00047 0.00000 0.00622 0.00631 -1.18462 D55 -0.01487 0.00038 0.00000 -0.00204 -0.00189 -0.01677 D56 3.13961 0.00013 0.00000 0.00110 0.00143 3.14105 D57 1.94623 0.00025 0.00000 -0.00688 -0.00690 1.93933 D58 3.12229 0.00015 0.00000 -0.01513 -0.01510 3.10718 D59 -0.00641 -0.00010 0.00000 -0.01200 -0.01177 -0.01819 D60 -0.21170 0.00010 0.00000 0.00469 0.00448 -0.20722 D61 -1.69540 -0.00035 0.00000 -0.00615 -0.00597 -1.70137 D62 1.43414 -0.00012 0.00000 -0.00912 -0.00913 1.42500 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.141517 0.001800 NO RMS Displacement 0.033866 0.001200 NO Predicted change in Energy=-1.694468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669449 -0.933233 1.255565 2 1 0 0.262184 -1.238147 1.745307 3 1 0 -1.049693 -1.643736 0.502393 4 6 0 -1.285669 0.208944 1.533941 5 1 0 -2.196516 0.524557 1.016988 6 1 0 -0.918838 0.923789 2.283454 7 6 0 -3.338833 -1.431662 -1.883911 8 1 0 -2.295540 -1.473543 -2.224007 9 1 0 -3.855487 -2.399030 -1.843572 10 6 0 -3.941376 -0.290439 -1.536745 11 1 0 -4.994431 -0.298094 -1.203130 12 6 0 -3.327048 1.023128 -1.572003 13 1 0 -4.039270 1.867480 -1.588425 14 6 0 -2.007925 1.246826 -1.566428 15 1 0 -1.266561 0.430788 -1.518223 16 1 0 -1.589303 2.261112 -1.594692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095792 0.000000 3 H 1.103026 1.852123 0.000000 4 C 1.327324 2.129460 2.133589 0.000000 5 H 2.124619 3.111717 2.506293 1.093844 0.000000 6 H 2.137121 2.521584 3.127537 1.098790 1.842765 7 C 4.150945 5.116248 3.313545 4.311471 3.680611 8 H 3.878598 4.727876 3.002391 4.239430 3.808708 9 H 4.680176 5.584167 3.734502 4.981274 4.413882 10 C 4.349216 5.416635 3.788314 4.090388 3.198485 11 H 5.015381 6.099917 4.503390 4.637194 3.665243 12 C 4.345724 5.385211 4.074510 3.804867 2.868720 13 H 5.223788 6.265876 5.063371 4.481320 3.462277 14 C 3.808913 4.721872 3.681518 3.348304 2.689104 15 H 3.148173 3.971528 2.904061 3.060275 2.702019 16 H 4.378806 5.179615 4.465063 3.753922 3.194559 6 7 8 9 10 6 H 0.000000 7 C 5.363904 0.000000 8 H 5.287694 1.098125 0.000000 9 H 6.057836 1.097433 1.853293 0.000000 10 C 5.020359 1.336403 2.140290 2.132528 0.000000 11 H 5.500884 2.118832 3.115748 2.474124 1.104664 12 C 4.546855 2.474554 2.778935 3.473350 1.450551 13 H 5.061531 3.385597 3.821909 4.278081 2.160756 14 C 4.013982 3.007726 2.813457 4.096653 2.470283 15 H 3.849248 2.810117 2.276709 3.849190 2.770405 16 H 4.156678 4.096473 3.852591 5.187915 3.470738 11 12 13 14 15 11 H 0.000000 12 C 2.159134 0.000000 13 H 2.398018 1.104744 0.000000 14 C 3.382009 1.337968 2.124161 0.000000 15 H 3.811505 2.144613 3.123608 1.103568 0.000000 16 H 4.277588 2.133748 2.481396 1.097643 1.860134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565284 -0.690267 0.214877 2 1 0 -3.557392 -0.875644 0.641632 3 1 0 -1.794758 -1.426386 0.499630 4 6 0 -2.304876 0.347302 -0.570890 5 1 0 -1.304506 0.546886 -0.965757 6 1 0 -3.063719 1.085952 -0.863963 7 6 0 1.511076 -1.471057 0.278150 8 1 0 1.100799 -1.358384 1.290502 9 1 0 1.743839 -2.501591 -0.018799 10 6 0 1.710021 -0.434367 -0.541404 11 1 0 2.128074 -0.597260 -1.550849 12 6 0 1.434840 0.952324 -0.216655 13 1 0 1.961665 1.689584 -0.848607 14 6 0 0.601900 1.357029 0.749050 15 1 0 0.034063 0.651001 1.379088 16 1 0 0.425881 2.420057 0.958353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3333130 1.6819179 1.3854539 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2517527373 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000923 0.000872 0.002250 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758419147623E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001719023 0.000930955 -0.001898545 2 1 0.000669694 -0.001148308 0.001222359 3 1 0.001023175 0.002064835 0.001986020 4 6 0.003964142 -0.001949361 0.000945008 5 1 -0.003844843 0.000851692 -0.001839511 6 1 0.000565771 -0.000949584 0.000016123 7 6 -0.000454421 0.001936046 0.001341757 8 1 -0.000291327 -0.000135691 -0.000289495 9 1 -0.000086701 0.000086378 -0.000150437 10 6 0.000226550 -0.001520493 -0.001044652 11 1 -0.000162295 -0.000036839 -0.000105366 12 6 0.004236569 -0.000311932 0.000568861 13 1 0.000437283 -0.000141302 -0.000548944 14 6 -0.002413937 -0.002126813 0.000136261 15 1 -0.002218309 0.002926764 -0.000407811 16 1 0.000067673 -0.000476348 0.000068371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236569 RMS 0.001534852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585291 RMS 0.000745299 Search for a saddle point. Step number 90 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00798 -0.00085 0.00063 0.00278 0.00999 Eigenvalues --- 0.01299 0.01345 0.01503 0.01662 0.01760 Eigenvalues --- 0.01909 0.02047 0.02217 0.02240 0.02392 Eigenvalues --- 0.02781 0.03468 0.04017 0.04377 0.04973 Eigenvalues --- 0.05689 0.06165 0.07605 0.08424 0.08850 Eigenvalues --- 0.09272 0.09880 0.11146 0.23491 0.24132 Eigenvalues --- 0.24834 0.29845 0.32309 0.34420 0.34884 Eigenvalues --- 0.35507 0.36646 0.37155 0.41857 0.60627 Eigenvalues --- 0.70715 0.76829 Eigenvectors required to have negative eigenvalues: R4 R5 R10 D4 D12 1 0.46051 0.40500 0.26756 -0.20845 0.19386 D13 D10 D1 D14 D3 1 0.18364 0.18316 -0.17253 0.16853 -0.16478 RFO step: Lambda0=5.166972785D-05 Lambda=-8.53872261D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06212451 RMS(Int)= 0.00263326 Iteration 2 RMS(Cart)= 0.00284689 RMS(Int)= 0.00108327 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00108326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07075 0.00130 0.00000 0.00321 0.00292 2.07367 R2 2.08442 -0.00269 0.00000 -0.00192 -0.00136 2.08306 R3 2.50828 -0.00200 0.00000 -0.00226 -0.00131 2.50697 R4 8.93439 0.00013 0.00000 0.04887 0.04927 8.98366 R5 7.15888 0.00046 0.00000 -0.01114 -0.01133 7.14755 R6 2.06707 0.00318 0.00000 0.00195 0.00158 2.06864 R7 2.07641 -0.00060 0.00000 0.00037 -0.00008 2.07634 R8 6.32738 0.00094 0.00000 0.03325 0.03240 6.35978 R9 5.42109 -0.00120 0.00000 0.12814 0.12702 5.54812 R10 7.27402 0.00019 0.00000 -0.17356 -0.17301 7.10102 R11 2.07516 -0.00007 0.00000 -0.00221 -0.00210 2.07306 R12 2.07385 -0.00004 0.00000 0.00002 0.00002 2.07387 R13 2.52544 -0.00221 0.00000 -0.00280 -0.00289 2.52254 R14 2.08751 0.00012 0.00000 0.00015 0.00015 2.08766 R15 2.74114 -0.00023 0.00000 0.00127 0.00108 2.74222 R16 2.08766 -0.00038 0.00000 0.00015 0.00015 2.08781 R17 2.52839 -0.00359 0.00000 -0.00353 -0.00239 2.52600 R18 2.08544 -0.00321 0.00000 -0.00029 0.00061 2.08605 R19 2.07424 -0.00042 0.00000 0.00001 0.00001 2.07426 A1 2.00316 -0.00007 0.00000 0.00590 0.00527 2.00844 A2 2.14173 0.00031 0.00000 0.00613 0.00693 2.14866 A3 2.13821 -0.00023 0.00000 -0.01209 -0.01229 2.12592 A4 0.60709 0.00003 0.00000 0.02321 0.02170 0.62879 A5 1.98294 0.00074 0.00000 0.04630 0.04457 2.02751 A6 2.13620 0.00028 0.00000 0.00418 0.00447 2.14067 A7 2.15064 -0.00078 0.00000 -0.00243 -0.00236 2.14828 A8 1.74435 0.00021 0.00000 0.05919 0.05703 1.80138 A9 1.99617 0.00050 0.00000 -0.00163 -0.00202 1.99414 A10 0.78602 -0.00012 0.00000 -0.04299 -0.04303 0.74299 A11 2.09667 0.00061 0.00000 -0.03030 -0.02854 2.06813 A12 2.50618 -0.00096 0.00000 0.02206 0.01923 2.52540 A13 0.66458 -0.00011 0.00000 0.04092 0.03989 0.70447 A14 2.00981 -0.00010 0.00000 0.00104 0.00129 2.01110 A15 2.14287 0.00034 0.00000 -0.00218 -0.00271 2.14016 A16 2.13050 -0.00023 0.00000 0.00117 0.00143 2.13192 A17 1.82561 0.00028 0.00000 -0.02740 -0.02899 1.79661 A18 1.03633 0.00019 0.00000 -0.00112 0.00117 1.03750 A19 2.16835 0.00016 0.00000 -0.05605 -0.05621 2.11214 A20 1.58410 -0.00043 0.00000 0.04493 0.04282 1.62692 A21 2.09710 0.00000 0.00000 0.00080 0.00107 2.09817 A22 2.18468 -0.00015 0.00000 -0.00394 -0.00519 2.17949 A23 2.00132 0.00016 0.00000 0.00311 0.00409 2.00540 A24 1.55838 -0.00015 0.00000 0.02282 0.02024 1.57862 A25 1.98266 0.00000 0.00000 0.04444 0.04538 2.02803 A26 1.19905 0.00025 0.00000 -0.06388 -0.06334 1.13572 A27 2.00363 0.00005 0.00000 0.00071 0.00065 2.00428 A28 2.17590 0.00020 0.00000 -0.00133 -0.00235 2.17355 A29 2.10353 -0.00025 0.00000 0.00060 0.00167 2.10520 A30 1.73625 0.00076 0.00000 0.05422 0.05308 1.78934 A31 1.14333 -0.00038 0.00000 -0.06502 -0.06442 1.07891 A32 1.80083 -0.00016 0.00000 0.00283 0.00308 1.80391 A33 2.13990 0.00011 0.00000 0.00071 0.00175 2.14165 A34 2.12987 0.00015 0.00000 -0.00171 -0.00207 2.12780 A35 2.01331 -0.00026 0.00000 0.00099 0.00031 2.01363 A36 1.57992 0.00107 0.00000 0.07707 0.07814 1.65806 D1 0.52707 -0.00013 0.00000 0.07928 0.07848 0.60555 D2 -2.60125 -0.00040 0.00000 0.08449 0.08480 -2.51646 D3 -2.97985 0.00007 0.00000 0.01130 0.01414 -2.96571 D4 0.14850 0.00035 0.00000 0.00625 0.00807 0.15657 D5 3.10333 0.00049 0.00000 0.01184 0.01120 3.11453 D6 -0.01713 0.00018 0.00000 0.00486 0.00523 -0.01190 D7 2.36329 0.00061 0.00000 0.02357 0.02552 2.38881 D8 -0.02397 0.00020 0.00000 0.01731 0.01779 -0.00619 D9 3.13876 -0.00011 0.00000 0.01032 0.01182 -3.13261 D10 -0.76401 0.00032 0.00000 0.02903 0.03211 -0.73190 D11 -0.54208 0.00000 0.00000 -0.07393 -0.07402 -0.61611 D12 2.96388 -0.00004 0.00000 -0.14560 -0.14675 2.81712 D13 -1.44039 0.00000 0.00000 -0.12248 -0.12177 -1.56216 D14 0.67015 -0.00008 0.00000 -0.10622 -0.10780 0.56235 D15 -0.95868 -0.00023 0.00000 0.02118 0.02235 -0.93633 D16 2.16350 0.00005 0.00000 0.02758 0.02782 2.19132 D17 0.26022 -0.00035 0.00000 0.07490 0.07339 0.33361 D18 1.87774 0.00068 0.00000 0.06018 0.06016 1.93790 D19 -1.24426 0.00039 0.00000 0.05364 0.05458 -1.18968 D20 -0.36026 0.00050 0.00000 -0.00025 0.00110 -0.35917 D21 1.86802 -0.00020 0.00000 -0.13767 -0.13826 1.72976 D22 -0.25465 -0.00003 0.00000 -0.12052 -0.12037 -0.37502 D23 -2.21158 0.00022 0.00000 -0.11609 -0.11586 -2.32744 D24 -0.33837 -0.00046 0.00000 -0.10046 -0.10147 -0.43984 D25 -2.46104 -0.00029 0.00000 -0.08330 -0.08357 -2.54461 D26 1.86522 -0.00003 0.00000 -0.07887 -0.07906 1.78615 D27 -2.00398 -0.00057 0.00000 -0.10576 -0.10684 -2.11082 D28 2.15653 -0.00040 0.00000 -0.08860 -0.08894 2.06759 D29 0.19961 -0.00014 0.00000 -0.08417 -0.08444 0.11517 D30 1.72283 0.00021 0.00000 -0.14385 -0.14375 1.57908 D31 -2.52018 0.00019 0.00000 -0.12280 -0.12159 -2.64177 D32 -0.51091 -0.00001 0.00000 -0.15131 -0.15151 -0.66242 D33 1.96030 -0.00001 0.00000 -0.05927 -0.05748 1.90281 D34 -1.75516 0.00009 0.00000 0.04883 0.04850 -1.70667 D35 1.38142 0.00037 0.00000 0.05469 0.05377 1.43519 D36 -1.14879 0.00003 0.00000 -0.07748 -0.07648 -1.22527 D37 3.13870 -0.00023 0.00000 -0.00841 -0.00770 3.13100 D38 0.01242 -0.00029 0.00000 -0.00524 -0.00538 0.00704 D39 1.98746 0.00033 0.00000 -0.07123 -0.07085 1.91661 D40 -0.00824 0.00006 0.00000 -0.00215 -0.00207 -0.01031 D41 -3.13452 0.00001 0.00000 0.00102 0.00025 -3.13427 D42 -0.55735 -0.00006 0.00000 0.05776 0.05952 -0.49783 D43 -2.57849 0.00000 0.00000 -0.00380 -0.00234 -2.58083 D44 0.54636 0.00006 0.00000 -0.00500 -0.00426 0.54209 D45 -1.46723 -0.00002 0.00000 0.01750 0.01916 -1.44807 D46 2.79481 0.00004 0.00000 -0.04406 -0.04269 2.75212 D47 -0.36352 0.00011 0.00000 -0.04525 -0.04462 -0.40814 D48 1.68893 -0.00008 0.00000 0.02053 0.02139 1.71032 D49 -0.33221 -0.00002 0.00000 -0.04103 -0.04047 -0.37268 D50 2.79264 0.00005 0.00000 -0.04222 -0.04240 2.75025 D51 0.09627 0.00027 0.00000 0.02364 0.02244 0.11871 D52 1.26412 0.00028 0.00000 -0.02000 -0.02170 1.24242 D53 -1.86125 -0.00016 0.00000 -0.01949 -0.02108 -1.88233 D54 -1.18462 0.00039 0.00000 0.04529 0.04709 -1.13753 D55 -0.01677 0.00040 0.00000 0.00166 0.00294 -0.01382 D56 3.14105 -0.00005 0.00000 0.00216 0.00357 -3.13857 D57 1.93933 0.00047 0.00000 0.04403 0.04504 1.98438 D58 3.10718 0.00048 0.00000 0.00040 0.00090 3.10808 D59 -0.01819 0.00003 0.00000 0.00090 0.00153 -0.01666 D60 -0.20722 0.00008 0.00000 -0.02126 -0.02155 -0.22877 D61 -1.70137 -0.00059 0.00000 -0.04687 -0.04640 -1.74777 D62 1.42500 -0.00016 0.00000 -0.04737 -0.04701 1.37799 Item Value Threshold Converged? Maximum Force 0.003585 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.293295 0.001800 NO RMS Displacement 0.061790 0.001200 NO Predicted change in Energy=-2.943559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698261 -0.980274 1.306367 2 1 0 0.214831 -1.342707 1.795299 3 1 0 -1.158639 -1.685336 0.595012 4 6 0 -1.209539 0.223770 1.527335 5 1 0 -2.107180 0.587026 1.016841 6 1 0 -0.763633 0.945964 2.225085 7 6 0 -3.313528 -1.425990 -1.903698 8 1 0 -2.274002 -1.435032 -2.254048 9 1 0 -3.800549 -2.408424 -1.858779 10 6 0 -3.945951 -0.303081 -1.555849 11 1 0 -4.997075 -0.338878 -1.217744 12 6 0 -3.363339 1.025202 -1.600369 13 1 0 -4.094887 1.851116 -1.658122 14 6 0 -2.051787 1.279316 -1.555310 15 1 0 -1.292615 0.482887 -1.466258 16 1 0 -1.657601 2.303181 -1.589252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097337 0.000000 3 H 1.102309 1.855937 0.000000 4 C 1.326633 2.134124 2.125206 0.000000 5 H 2.127277 3.117948 2.498259 1.094678 0.000000 6 H 2.135114 2.525890 3.120401 1.098750 1.842229 7 C 4.164469 5.112615 3.309737 4.349767 3.746606 8 H 3.919990 4.753948 3.069826 4.264219 3.849060 9 H 4.656388 5.532749 3.677450 5.010743 4.484351 10 C 4.381594 5.442713 3.782320 4.155906 3.285134 11 H 5.026164 6.103283 4.453384 4.711418 3.768575 12 C 4.424217 5.471824 4.126429 3.881197 2.935937 13 H 5.323724 6.379678 5.119049 4.595719 3.564313 14 C 3.889342 4.820699 3.769716 3.365451 2.664262 15 H 3.190854 4.030253 2.994657 3.005935 2.615367 16 H 4.481743 5.315420 4.574739 3.773304 3.152623 6 7 8 9 10 6 H 0.000000 7 C 5.401387 0.000000 8 H 5.292730 1.097015 0.000000 9 H 6.095303 1.097444 1.853126 0.000000 10 C 5.097325 1.334872 2.136401 2.131990 0.000000 11 H 5.605883 2.118178 3.112974 2.475000 1.104744 12 C 4.625890 2.470391 2.768881 3.470982 1.451121 13 H 5.195753 3.377907 3.803883 4.274410 2.161760 14 C 4.007724 3.005337 2.811637 4.092639 2.468165 15 H 3.757696 2.814117 2.293937 3.847529 2.768747 16 H 4.146129 4.092394 3.846575 5.183058 3.468466 11 12 13 14 15 11 H 0.000000 12 C 2.162454 0.000000 13 H 2.409139 1.104822 0.000000 14 C 3.377458 1.336703 2.124096 0.000000 15 H 3.802641 2.144758 3.124355 1.103889 0.000000 16 H 4.274410 2.131407 2.479812 1.097649 1.860595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599590 -0.710179 0.165846 2 1 0 -3.585607 -0.945129 0.586223 3 1 0 -1.818455 -1.464021 0.357255 4 6 0 -2.345161 0.405407 -0.505486 5 1 0 -1.352395 0.643671 -0.900411 6 1 0 -3.105252 1.174323 -0.701142 7 6 0 1.490729 -1.481097 0.299201 8 1 0 1.096163 -1.336852 1.312588 9 1 0 1.686636 -2.523524 0.017510 10 6 0 1.718498 -0.464828 -0.535786 11 1 0 2.126188 -0.654939 -1.544798 12 6 0 1.489533 0.933515 -0.222794 13 1 0 2.067144 1.647217 -0.837308 14 6 0 0.640015 1.371665 0.711614 15 1 0 0.023215 0.690662 1.323467 16 1 0 0.498219 2.441689 0.911051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3375517 1.6542270 1.3495280 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9509485708 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000429 -0.000761 0.006082 Ang= -0.70 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) = 0.756799750892E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286095 0.000470013 -0.002697310 2 1 -0.000501270 -0.000436000 0.000627596 3 1 0.001439828 0.000647679 0.001931046 4 6 0.003655529 -0.000806434 0.002089103 5 1 -0.003040113 0.000751287 -0.001868251 6 1 0.000349294 -0.000797932 0.000283662 7 6 -0.000352632 0.000097820 0.000711201 8 1 0.000620014 -0.000430871 -0.000393695 9 1 -0.000056059 0.000037846 -0.000102236 10 6 -0.000745485 0.000107553 -0.000761060 11 1 0.000031471 0.000283057 0.000008339 12 6 0.002318788 -0.000577238 0.000922565 13 1 0.000468336 -0.000220627 -0.000476397 14 6 -0.000753573 -0.001655695 0.000291989 15 1 -0.002454600 0.002969660 -0.000572641 16 1 0.000306568 -0.000440117 0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655529 RMS 0.001268518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003365894 RMS 0.000570394 Search for a saddle point. Step number 91 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00831 -0.00039 0.00012 0.00261 0.01019 Eigenvalues --- 0.01313 0.01331 0.01541 0.01705 0.01781 Eigenvalues --- 0.01907 0.02109 0.02246 0.02309 0.02390 Eigenvalues --- 0.02746 0.03519 0.04058 0.04365 0.04958 Eigenvalues --- 0.05819 0.06325 0.07597 0.08442 0.08876 Eigenvalues --- 0.09255 0.09913 0.11208 0.23672 0.24240 Eigenvalues --- 0.25070 0.30051 0.32680 0.34501 0.34884 Eigenvalues --- 0.35510 0.36662 0.37146 0.42277 0.61046 Eigenvalues --- 0.71200 0.77306 Eigenvectors required to have negative eigenvalues: R5 R4 R10 R9 R8 1 0.44905 0.40553 0.27533 0.21530 0.19603 D4 D10 D12 D16 D3 1 -0.19375 0.17843 0.17079 0.15068 -0.14996 RFO step: Lambda0=4.011830944D-05 Lambda=-7.69722888D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.03998955 RMS(Int)= 0.00096109 Iteration 2 RMS(Cart)= 0.00095796 RMS(Int)= 0.00034772 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00034772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00023 0.00000 -0.00176 -0.00186 2.07181 R2 2.08306 -0.00187 0.00000 -0.00196 -0.00196 2.08110 R3 2.50697 -0.00095 0.00000 -0.00088 -0.00085 2.50612 R4 8.98366 -0.00023 0.00000 -0.17089 -0.17086 8.81280 R5 7.14755 0.00074 0.00000 0.09968 0.09984 7.24739 R6 2.06864 0.00259 0.00000 0.00948 0.00916 2.07780 R7 2.07634 -0.00056 0.00000 -0.00079 -0.00112 2.07522 R8 6.35978 0.00069 0.00000 0.08678 0.08650 6.44628 R9 5.54812 -0.00110 0.00000 0.16495 0.16453 5.71265 R10 7.10102 0.00045 0.00000 0.00520 0.00564 7.10665 R11 2.07306 0.00068 0.00000 0.00237 0.00270 2.07576 R12 2.07387 -0.00001 0.00000 0.00008 0.00008 2.07395 R13 2.52254 0.00020 0.00000 0.00302 0.00297 2.52551 R14 2.08766 -0.00004 0.00000 -0.00012 -0.00012 2.08754 R15 2.74222 -0.00002 0.00000 0.00132 0.00116 2.74338 R16 2.08781 -0.00045 0.00000 -0.00029 -0.00029 2.08753 R17 2.52600 -0.00190 0.00000 -0.00508 -0.00492 2.52109 R18 2.08605 -0.00337 0.00000 -0.01099 -0.01070 2.07535 R19 2.07426 -0.00030 0.00000 -0.00032 -0.00032 2.07394 A1 2.00844 -0.00021 0.00000 -0.00656 -0.00574 2.00270 A2 2.14866 -0.00037 0.00000 -0.00739 -0.00791 2.14075 A3 2.12592 0.00059 0.00000 0.01415 0.01378 2.13969 A4 0.62879 0.00014 0.00000 0.02253 0.02194 0.65073 A5 2.02751 0.00004 0.00000 0.01033 0.00896 2.03648 A6 2.14067 -0.00025 0.00000 -0.01248 -0.01255 2.12812 A7 2.14828 -0.00030 0.00000 -0.00568 -0.00562 2.14266 A8 1.80138 -0.00017 0.00000 -0.00183 -0.00217 1.79920 A9 1.99414 0.00055 0.00000 0.01816 0.01816 2.01230 A10 0.74299 -0.00007 0.00000 0.00296 0.00319 0.74618 A11 2.06813 0.00055 0.00000 0.00057 0.00067 2.06880 A12 2.52540 -0.00062 0.00000 -0.02095 -0.02106 2.50434 A13 0.70447 -0.00010 0.00000 0.01354 0.01335 0.71781 A14 2.01110 -0.00011 0.00000 -0.00116 -0.00135 2.00975 A15 2.14016 0.00028 0.00000 0.00217 0.00256 2.14272 A16 2.13192 -0.00017 0.00000 -0.00102 -0.00121 2.13071 A17 1.79661 -0.00016 0.00000 0.07490 0.07525 1.87187 A18 1.03750 0.00019 0.00000 -0.03384 -0.03337 1.00413 A19 2.11214 0.00018 0.00000 0.03587 0.03569 2.14783 A20 1.62692 -0.00024 0.00000 0.00413 0.00382 1.63073 A21 2.09817 0.00005 0.00000 0.00047 0.00105 2.09922 A22 2.17949 0.00024 0.00000 0.00416 0.00371 2.18320 A23 2.00540 -0.00029 0.00000 -0.00464 -0.00477 2.00063 A24 1.57862 0.00005 0.00000 0.01556 0.01520 1.59382 A25 2.02803 -0.00003 0.00000 0.01056 0.01051 2.03854 A26 1.13572 0.00009 0.00000 -0.02497 -0.02496 1.11075 A27 2.00428 0.00003 0.00000 -0.00075 -0.00055 2.00372 A28 2.17355 0.00020 0.00000 0.00728 0.00674 2.18029 A29 2.10520 -0.00023 0.00000 -0.00656 -0.00623 2.09898 A30 1.78934 0.00049 0.00000 0.03428 0.03400 1.82334 A31 1.07891 -0.00029 0.00000 -0.02701 -0.02696 1.05195 A32 1.80391 -0.00018 0.00000 -0.00966 -0.00958 1.79433 A33 2.14165 -0.00007 0.00000 -0.00250 -0.00228 2.13937 A34 2.12780 0.00040 0.00000 0.00087 0.00100 2.12880 A35 2.01363 -0.00032 0.00000 0.00168 0.00132 2.01495 A36 1.65806 0.00098 0.00000 0.04285 0.04293 1.70099 D1 0.60555 -0.00006 0.00000 0.04762 0.04656 0.65210 D2 -2.51646 -0.00054 0.00000 0.03640 0.03606 -2.48040 D3 -2.96571 -0.00005 0.00000 0.05351 0.05457 -2.91114 D4 0.15657 0.00040 0.00000 0.06430 0.06479 0.22137 D5 3.11453 0.00046 0.00000 -0.00723 -0.00759 3.10693 D6 -0.01190 0.00023 0.00000 -0.00686 -0.00706 -0.01896 D7 2.38881 0.00058 0.00000 -0.01422 -0.01452 2.37429 D8 -0.00619 -0.00003 0.00000 -0.01894 -0.01867 -0.02486 D9 -3.13261 -0.00027 0.00000 -0.01858 -0.01814 3.13244 D10 -0.73190 0.00009 0.00000 -0.02593 -0.02560 -0.75750 D11 -0.61611 0.00022 0.00000 0.01637 0.01528 -0.60083 D12 2.81712 0.00009 0.00000 -0.06394 -0.06390 2.75322 D13 -1.56216 0.00016 0.00000 -0.09292 -0.09352 -1.65568 D14 0.56235 -0.00029 0.00000 -0.07994 -0.08013 0.48222 D15 -0.93633 -0.00017 0.00000 -0.01442 -0.01451 -0.95084 D16 2.19132 0.00004 0.00000 -0.01492 -0.01517 2.17615 D17 0.33361 -0.00022 0.00000 0.00198 0.00140 0.33501 D18 1.93790 0.00063 0.00000 -0.00552 -0.00539 1.93251 D19 -1.18968 0.00042 0.00000 -0.00496 -0.00466 -1.19434 D20 -0.35917 0.00057 0.00000 0.00436 0.00480 -0.35436 D21 1.72976 -0.00057 0.00000 -0.05368 -0.05392 1.67584 D22 -0.37502 -0.00027 0.00000 -0.03559 -0.03546 -0.41047 D23 -2.32744 0.00002 0.00000 -0.04104 -0.04106 -2.36850 D24 -0.43984 -0.00042 0.00000 -0.03513 -0.03566 -0.47550 D25 -2.54461 -0.00012 0.00000 -0.01704 -0.01720 -2.56181 D26 1.78615 0.00017 0.00000 -0.02250 -0.02280 1.76335 D27 -2.11082 -0.00066 0.00000 -0.06381 -0.06419 -2.17501 D28 2.06759 -0.00036 0.00000 -0.04572 -0.04573 2.02186 D29 0.11517 -0.00006 0.00000 -0.05117 -0.05133 0.06384 D30 1.57908 0.00009 0.00000 -0.01997 -0.02023 1.55885 D31 -2.64177 0.00014 0.00000 -0.00921 -0.00909 -2.65086 D32 -0.66242 -0.00008 0.00000 -0.02823 -0.02803 -0.69046 D33 1.90281 0.00005 0.00000 -0.03114 -0.03079 1.87202 D34 -1.70667 -0.00026 0.00000 0.01531 0.01522 -1.69144 D35 1.43519 -0.00012 0.00000 0.01364 0.01363 1.44882 D36 -1.22527 0.00005 0.00000 0.03360 0.03382 -1.19145 D37 3.13100 -0.00023 0.00000 0.00332 0.00309 3.13409 D38 0.00704 -0.00033 0.00000 0.00413 0.00381 0.01085 D39 1.91661 0.00021 0.00000 0.03182 0.03211 1.94872 D40 -0.01031 -0.00007 0.00000 0.00153 0.00138 -0.00893 D41 -3.13427 -0.00017 0.00000 0.00234 0.00211 -3.13216 D42 -0.49783 -0.00011 0.00000 0.02475 0.02492 -0.47291 D43 -2.58083 -0.00010 0.00000 0.00464 0.00487 -2.57596 D44 0.54209 -0.00003 0.00000 0.00235 0.00242 0.54451 D45 -1.44807 -0.00005 0.00000 0.06689 0.06683 -1.38124 D46 2.75212 -0.00005 0.00000 0.04679 0.04679 2.79890 D47 -0.40814 0.00002 0.00000 0.04449 0.04433 -0.36381 D48 1.71032 -0.00016 0.00000 0.06762 0.06747 1.77779 D49 -0.37268 -0.00015 0.00000 0.04751 0.04742 -0.32525 D50 2.75025 -0.00008 0.00000 0.04522 0.04497 2.79522 D51 0.11871 0.00027 0.00000 0.00767 0.00777 0.12648 D52 1.24242 0.00022 0.00000 -0.00355 -0.00392 1.23850 D53 -1.88233 -0.00010 0.00000 -0.00730 -0.00753 -1.88985 D54 -1.13753 0.00026 0.00000 0.01280 0.01327 -1.12426 D55 -0.01382 0.00022 0.00000 0.00157 0.00158 -0.01224 D56 -3.13857 -0.00011 0.00000 -0.00217 -0.00203 -3.14060 D57 1.98438 0.00034 0.00000 0.01045 0.01075 1.99513 D58 3.10808 0.00030 0.00000 -0.00078 -0.00093 3.10715 D59 -0.01666 -0.00003 0.00000 -0.00453 -0.00454 -0.02120 D60 -0.22877 0.00008 0.00000 -0.00631 -0.00625 -0.23501 D61 -1.74777 -0.00041 0.00000 -0.03480 -0.03463 -1.78240 D62 1.37799 -0.00010 0.00000 -0.03128 -0.03124 1.34675 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.209583 0.001800 NO RMS Displacement 0.039903 0.001200 NO Predicted change in Energy=-2.874108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690862 -0.994611 1.318562 2 1 0 0.234070 -1.366203 1.775082 3 1 0 -1.191681 -1.708006 0.645478 4 6 0 -1.164319 0.222392 1.549856 5 1 0 -2.076094 0.594374 1.060723 6 1 0 -0.671770 0.932976 2.226922 7 6 0 -3.308743 -1.429486 -1.890672 8 1 0 -2.247249 -1.445080 -2.172751 9 1 0 -3.798140 -2.411387 -1.861731 10 6 0 -3.963644 -0.301164 -1.600721 11 1 0 -5.033834 -0.332560 -1.328651 12 6 0 -3.385412 1.030145 -1.628951 13 1 0 -4.119375 1.852828 -1.698169 14 6 0 -2.080513 1.297743 -1.555083 15 1 0 -1.320491 0.511536 -1.453330 16 1 0 -1.695698 2.325243 -1.580055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096353 0.000000 3 H 1.101270 1.850838 0.000000 4 C 1.326181 2.128345 2.131921 0.000000 5 H 2.123728 3.113041 2.501113 1.099525 0.000000 6 H 2.130980 2.512156 3.121868 1.098158 1.856556 7 C 4.164325 5.098360 3.315355 4.377727 3.784991 8 H 3.848965 4.663534 3.020889 4.220309 3.826750 9 H 4.666551 5.529696 3.684355 5.051013 4.532193 10 C 4.440066 5.491007 3.835152 4.246936 3.383506 11 H 5.129079 6.200999 4.533340 4.854578 3.913635 12 C 4.477507 5.516392 4.181263 3.961128 3.023005 13 H 5.381754 6.432582 5.171422 4.684052 3.656526 14 C 3.929866 4.852205 3.829754 3.411222 2.708724 15 H 3.216877 4.045394 3.057443 3.021113 2.626454 16 H 4.520299 5.348618 4.634019 3.807977 3.180301 6 7 8 9 10 6 H 0.000000 7 C 5.430417 0.000000 8 H 5.243511 1.098445 0.000000 9 H 6.138081 1.097487 1.853576 0.000000 10 C 5.197152 1.336442 2.140508 2.132735 0.000000 11 H 5.768127 2.120154 3.116931 2.476415 1.104678 12 C 4.716042 2.474704 2.778106 3.474000 1.451734 13 H 5.304569 3.386408 3.821816 4.279424 2.161811 14 C 4.052305 3.009808 2.816450 4.099014 2.470782 15 H 3.760679 2.812824 2.281402 3.853442 2.769199 16 H 4.180898 4.098339 3.856272 5.189920 3.470161 11 12 13 14 15 11 H 0.000000 12 C 2.159732 0.000000 13 H 2.397645 1.104671 0.000000 14 C 3.381015 1.334101 2.117911 0.000000 15 H 3.810113 2.136281 3.113319 1.098229 0.000000 16 H 4.274374 2.129508 2.472112 1.097481 1.856440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.623021 -0.707407 0.152497 2 1 0 -3.595844 -0.943928 0.599332 3 1 0 -1.851661 -1.481064 0.291257 4 6 0 -2.389612 0.426098 -0.495147 5 1 0 -1.400251 0.665157 -0.911047 6 1 0 -3.158974 1.195742 -0.642396 7 6 0 1.463661 -1.494644 0.297020 8 1 0 0.999163 -1.353672 1.282388 9 1 0 1.667752 -2.537449 0.022465 10 6 0 1.760431 -0.475686 -0.515218 11 1 0 2.233986 -0.664338 -1.495254 12 6 0 1.529846 0.925715 -0.214489 13 1 0 2.124546 1.633437 -0.819271 14 6 0 0.662835 1.379631 0.692195 15 1 0 0.029842 0.711547 1.291438 16 1 0 0.526595 2.452317 0.879941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3436695 1.6200826 1.3182264 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6062188841 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000053 0.001491 0.003455 Ang= -0.43 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) = 0.755398266702E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505830 -0.000513223 -0.001333555 2 1 0.000502656 -0.001074908 0.001063256 3 1 0.000961655 0.001316244 0.000924724 4 6 0.000218008 -0.000857238 -0.000889903 5 1 -0.000246773 0.000893152 0.000712159 6 1 -0.000374339 0.000110971 -0.000282137 7 6 -0.000670910 0.002079208 0.001068331 8 1 -0.000439595 -0.000151880 -0.000103969 9 1 -0.000045676 0.000120900 -0.000065893 10 6 0.000893015 -0.000771060 -0.001376557 11 1 0.000011471 -0.000150452 -0.000007865 12 6 -0.001582679 -0.001415560 0.000977944 13 1 -0.000154704 -0.000196807 -0.000668882 14 6 0.000455233 0.000350683 0.000097357 15 1 0.000610715 0.000391842 -0.000214881 16 1 0.000367754 -0.000131874 0.000099872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079208 RMS 0.000764354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417953 RMS 0.000373878 Search for a saddle point. Step number 92 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00853 -0.00041 0.00005 0.00186 0.01017 Eigenvalues --- 0.01321 0.01424 0.01538 0.01713 0.01789 Eigenvalues --- 0.01912 0.02120 0.02251 0.02329 0.02400 Eigenvalues --- 0.02753 0.03537 0.04103 0.04351 0.04968 Eigenvalues --- 0.05882 0.06306 0.07567 0.08448 0.08875 Eigenvalues --- 0.09332 0.09892 0.11142 0.23693 0.24280 Eigenvalues --- 0.25141 0.30140 0.32851 0.34623 0.34954 Eigenvalues --- 0.35515 0.36664 0.37168 0.42650 0.61029 Eigenvalues --- 0.71633 0.77582 Eigenvectors required to have negative eigenvalues: R5 R4 R10 D4 R8 1 0.44741 0.40360 0.29310 -0.19572 0.19406 R9 D10 D12 D3 D16 1 0.18524 0.17652 0.17394 -0.15376 0.14760 RFO step: Lambda0=1.893325441D-05 Lambda=-5.91944567D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.03970283 RMS(Int)= 0.00134743 Iteration 2 RMS(Cart)= 0.00104941 RMS(Int)= 0.00036442 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00036442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07181 0.00097 0.00000 0.00308 0.00291 2.07472 R2 2.08110 -0.00159 0.00000 -0.00207 -0.00204 2.07905 R3 2.50612 0.00025 0.00000 -0.00035 -0.00037 2.50575 R4 8.81280 0.00026 0.00000 -0.10977 -0.10965 8.70316 R5 7.24739 0.00046 0.00000 0.08232 0.08252 7.32991 R6 2.07780 0.00030 0.00000 -0.00417 -0.00448 2.07332 R7 2.07522 -0.00006 0.00000 0.00046 0.00029 2.07551 R8 6.44628 -0.00009 0.00000 0.08632 0.08615 6.53242 R9 5.71265 0.00012 0.00000 0.21210 0.21161 5.92426 R10 7.10665 -0.00022 0.00000 -0.04223 -0.04198 7.06467 R11 2.07576 -0.00020 0.00000 -0.00287 -0.00256 2.07320 R12 2.07395 -0.00009 0.00000 0.00025 0.00025 2.07420 R13 2.52551 -0.00242 0.00000 -0.00363 -0.00363 2.52188 R14 2.08754 -0.00001 0.00000 0.00046 0.00046 2.08800 R15 2.74338 -0.00111 0.00000 -0.00148 -0.00156 2.74182 R16 2.08753 0.00000 0.00000 0.00010 0.00010 2.08763 R17 2.52109 0.00126 0.00000 0.00424 0.00439 2.52547 R18 2.07535 0.00007 0.00000 0.00477 0.00493 2.08028 R19 2.07394 0.00000 0.00000 0.00015 0.00015 2.07409 A1 2.00270 -0.00006 0.00000 0.00722 0.00792 2.01062 A2 2.14075 0.00052 0.00000 0.00216 0.00162 2.14238 A3 2.13969 -0.00046 0.00000 -0.00937 -0.00954 2.13016 A4 0.65073 -0.00019 0.00000 0.01940 0.01878 0.66951 A5 2.03648 0.00048 0.00000 0.02723 0.02586 2.06234 A6 2.12812 0.00018 0.00000 0.00831 0.00808 2.13620 A7 2.14266 0.00013 0.00000 0.00359 0.00365 2.14631 A8 1.79920 0.00013 0.00000 0.00991 0.00943 1.80863 A9 2.01230 -0.00031 0.00000 -0.01180 -0.01165 2.00065 A10 0.74618 0.00026 0.00000 0.01834 0.01848 0.76466 A11 2.06880 -0.00020 0.00000 -0.02142 -0.02116 2.04764 A12 2.50434 -0.00020 0.00000 -0.04177 -0.04158 2.46276 A13 0.71781 0.00018 0.00000 0.02783 0.02762 0.74543 A14 2.00975 -0.00016 0.00000 -0.00249 -0.00273 2.00702 A15 2.14272 0.00046 0.00000 0.00477 0.00523 2.14795 A16 2.13071 -0.00031 0.00000 -0.00227 -0.00251 2.12821 A17 1.87187 0.00025 0.00000 0.05488 0.05485 1.92671 A18 1.00413 -0.00006 0.00000 -0.02927 -0.02889 0.97524 A19 2.14783 0.00000 0.00000 0.01778 0.01771 2.16553 A20 1.63073 0.00000 0.00000 0.01057 0.01014 1.64088 A21 2.09922 -0.00013 0.00000 -0.00186 -0.00152 2.09770 A22 2.18320 0.00007 0.00000 0.00035 0.00029 2.18349 A23 2.00063 0.00005 0.00000 0.00152 0.00124 2.00187 A24 1.59382 -0.00003 0.00000 0.00876 0.00828 1.60210 A25 2.03854 0.00020 0.00000 0.02862 0.02862 2.06717 A26 1.11075 0.00005 0.00000 -0.02880 -0.02875 1.08201 A27 2.00372 -0.00016 0.00000 -0.00006 -0.00012 2.00360 A28 2.18029 0.00007 0.00000 -0.00250 -0.00287 2.17742 A29 2.09898 0.00009 0.00000 0.00271 0.00312 2.10209 A30 1.82334 -0.00020 0.00000 0.03907 0.03840 1.86174 A31 1.05195 0.00011 0.00000 -0.03684 -0.03656 1.01539 A32 1.79433 0.00003 0.00000 -0.00789 -0.00782 1.78651 A33 2.13937 0.00007 0.00000 0.00139 0.00173 2.14110 A34 2.12880 0.00021 0.00000 0.00253 0.00258 2.13138 A35 2.01495 -0.00028 0.00000 -0.00390 -0.00429 2.01066 A36 1.70099 -0.00013 0.00000 0.04717 0.04727 1.74826 D1 0.65210 -0.00025 0.00000 0.04348 0.04237 0.69447 D2 -2.48040 -0.00038 0.00000 0.04206 0.04170 -2.43870 D3 -2.91114 -0.00017 0.00000 0.04917 0.05034 -2.86080 D4 0.22137 -0.00003 0.00000 0.05066 0.05107 0.27244 D5 3.10693 0.00043 0.00000 0.01753 0.01726 3.12419 D6 -0.01896 0.00012 0.00000 0.00941 0.00926 -0.00970 D7 2.37429 0.00009 0.00000 -0.00879 -0.00905 2.36524 D8 -0.02486 0.00029 0.00000 0.01590 0.01645 -0.00841 D9 3.13244 -0.00002 0.00000 0.00778 0.00845 3.14089 D10 -0.75750 -0.00005 0.00000 -0.01042 -0.00986 -0.76736 D11 -0.60083 -0.00009 0.00000 -0.00135 -0.00227 -0.60309 D12 2.75322 0.00007 0.00000 -0.07257 -0.07294 2.68028 D13 -1.65568 -0.00012 0.00000 -0.09732 -0.09785 -1.75353 D14 0.48222 -0.00005 0.00000 -0.07816 -0.07876 0.40346 D15 -0.95084 -0.00008 0.00000 -0.02539 -0.02533 -0.97617 D16 2.17615 0.00021 0.00000 -0.01773 -0.01783 2.15832 D17 0.33501 0.00016 0.00000 -0.00110 -0.00168 0.33333 D18 1.93251 0.00013 0.00000 0.00199 0.00186 1.93438 D19 -1.19434 -0.00017 0.00000 -0.00579 -0.00572 -1.20006 D20 -0.35436 0.00001 0.00000 0.00849 0.00870 -0.34567 D21 1.67584 -0.00007 0.00000 -0.05732 -0.05744 1.61840 D22 -0.41047 -0.00025 0.00000 -0.03999 -0.03966 -0.45014 D23 -2.36850 0.00009 0.00000 -0.03916 -0.03905 -2.40755 D24 -0.47550 -0.00010 0.00000 -0.05086 -0.05163 -0.52713 D25 -2.56181 -0.00028 0.00000 -0.03353 -0.03386 -2.59567 D26 1.76335 0.00006 0.00000 -0.03270 -0.03324 1.73010 D27 -2.17501 0.00006 0.00000 -0.06217 -0.06243 -2.23744 D28 2.02186 -0.00012 0.00000 -0.04484 -0.04466 1.97720 D29 0.06384 0.00022 0.00000 -0.04401 -0.04404 0.01979 D30 1.55885 -0.00007 0.00000 -0.03293 -0.03293 1.52592 D31 -2.65086 -0.00022 0.00000 -0.01914 -0.01872 -2.66958 D32 -0.69046 -0.00016 0.00000 -0.03523 -0.03516 -0.72562 D33 1.87202 -0.00007 0.00000 -0.01923 -0.01871 1.85331 D34 -1.69144 0.00027 0.00000 0.02552 0.02572 -1.66573 D35 1.44882 0.00041 0.00000 0.02907 0.02928 1.47809 D36 -1.19145 0.00004 0.00000 0.01041 0.01076 -1.18069 D37 3.13409 0.00000 0.00000 -0.00164 -0.00171 3.13238 D38 0.01085 -0.00009 0.00000 -0.00278 -0.00292 0.00794 D39 1.94872 0.00019 0.00000 0.01420 0.01456 1.96328 D40 -0.00893 0.00015 0.00000 0.00214 0.00209 -0.00683 D41 -3.13216 0.00006 0.00000 0.00101 0.00089 -3.13128 D42 -0.47291 0.00006 0.00000 0.02584 0.02596 -0.44695 D43 -2.57596 -0.00011 0.00000 -0.01163 -0.01143 -2.58739 D44 0.54451 0.00007 0.00000 -0.00309 -0.00313 0.54138 D45 -1.38124 0.00017 0.00000 0.05543 0.05544 -1.32580 D46 2.79890 0.00001 0.00000 0.01796 0.01804 2.81695 D47 -0.36381 0.00018 0.00000 0.02650 0.02635 -0.33747 D48 1.77779 0.00008 0.00000 0.05438 0.05432 1.83211 D49 -0.32525 -0.00008 0.00000 0.01691 0.01692 -0.30833 D50 2.79522 0.00009 0.00000 0.02546 0.02522 2.82044 D51 0.12648 0.00007 0.00000 0.01192 0.01201 0.13849 D52 1.23850 0.00009 0.00000 -0.00898 -0.00930 1.22920 D53 -1.88985 0.00007 0.00000 -0.01102 -0.01122 -1.90107 D54 -1.12426 0.00013 0.00000 0.02339 0.02392 -1.10035 D55 -0.01224 0.00014 0.00000 0.00249 0.00261 -0.00964 D56 -3.14060 0.00012 0.00000 0.00045 0.00069 -3.13991 D57 1.99513 0.00030 0.00000 0.03234 0.03262 2.02775 D58 3.10715 0.00032 0.00000 0.01143 0.01131 3.11846 D59 -0.02120 0.00030 0.00000 0.00939 0.00939 -0.01182 D60 -0.23501 -0.00004 0.00000 -0.01094 -0.01104 -0.24605 D61 -1.78240 0.00019 0.00000 -0.03780 -0.03749 -1.81990 D62 1.34675 0.00022 0.00000 -0.03584 -0.03565 1.31110 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.175617 0.001800 NO RMS Displacement 0.040012 0.001200 NO Predicted change in Energy=-1.867300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681885 -1.017809 1.340272 2 1 0 0.250585 -1.407693 1.769057 3 1 0 -1.232122 -1.721276 0.697787 4 6 0 -1.115669 0.214452 1.567437 5 1 0 -2.040327 0.603392 1.123046 6 1 0 -0.579177 0.928763 2.206359 7 6 0 -3.301036 -1.422583 -1.880781 8 1 0 -2.228690 -1.436415 -2.112065 9 1 0 -3.784075 -2.408013 -1.861568 10 6 0 -3.979881 -0.298836 -1.641385 11 1 0 -5.061957 -0.339495 -1.421583 12 6 0 -3.414981 1.037443 -1.660846 13 1 0 -4.154719 1.851791 -1.761064 14 6 0 -2.112165 1.315488 -1.554141 15 1 0 -1.345929 0.534690 -1.431347 16 1 0 -1.731725 2.344840 -1.572669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097892 0.000000 3 H 1.100188 1.855902 0.000000 4 C 1.325986 2.130412 2.125298 0.000000 5 H 2.126227 3.116099 2.497623 1.097155 0.000000 6 H 2.133025 2.517690 3.118466 1.098310 1.847807 7 C 4.171208 5.092696 3.319433 4.398399 3.836266 8 H 3.806109 4.605512 2.994923 4.183648 3.829130 9 H 4.669907 5.519109 3.678909 5.075016 4.584446 10 C 4.503773 5.545946 3.878820 4.331710 3.495420 11 H 5.222354 6.288429 4.590064 4.981394 4.061332 12 C 4.549789 5.583843 4.235393 4.047957 3.134984 13 H 5.469320 6.518642 5.230136 4.795374 3.787775 14 C 3.983416 4.903259 3.881700 3.456809 2.771204 15 H 3.245471 4.069926 3.104118 3.024612 2.647987 16 H 4.571083 5.401684 4.683789 3.844261 3.224090 6 7 8 9 10 6 H 0.000000 7 C 5.444451 0.000000 8 H 5.192663 1.097092 0.000000 9 H 6.160639 1.097620 1.850939 0.000000 10 C 5.279860 1.334522 2.140630 2.129659 0.000000 11 H 5.904723 2.117731 3.115670 2.470898 1.104922 12 C 4.796756 2.472465 2.780443 3.470978 1.450908 13 H 5.420048 3.385946 3.826890 4.277080 2.161039 14 C 4.079335 3.002855 2.810308 4.093197 2.470226 15 H 3.738464 2.802740 2.264486 3.845666 2.770665 16 H 4.196987 4.092816 3.851728 5.185096 3.471016 11 12 13 14 15 11 H 0.000000 12 C 2.160031 0.000000 13 H 2.395843 1.104725 0.000000 14 C 3.384939 1.336422 2.121900 0.000000 15 H 3.817480 2.141590 3.119738 1.100837 0.000000 16 H 4.280061 2.133170 2.479816 1.097562 1.856193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658106 -0.701913 0.136667 2 1 0 -3.620546 -0.945696 0.605333 3 1 0 -1.886024 -1.481307 0.219417 4 6 0 -2.431229 0.450790 -0.478184 5 1 0 -1.462005 0.694804 -0.930744 6 1 0 -3.190720 1.238819 -0.570213 7 6 0 1.432385 -1.502196 0.299149 8 1 0 0.920185 -1.353880 1.257931 9 1 0 1.629649 -2.549348 0.035845 10 6 0 1.796194 -0.493825 -0.495697 11 1 0 2.317976 -0.697490 -1.448124 12 6 0 1.581407 0.912522 -0.210764 13 1 0 2.212203 1.605438 -0.795898 14 6 0 0.693091 1.384632 0.669027 15 1 0 0.031450 0.728916 1.255637 16 1 0 0.565379 2.459675 0.849622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656898 1.5826718 1.2864960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.2588657989 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000763 0.001220 0.004989 Ang= 0.59 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) = 0.754392293267E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286638 0.000074186 -0.000938232 2 1 -0.000442788 -0.000630040 0.000156787 3 1 0.001156901 0.000006662 0.000739657 4 6 0.001229507 -0.000057664 0.000786911 5 1 -0.001314056 0.000796766 -0.000715363 6 1 0.000155312 -0.000288280 0.000050033 7 6 -0.000498230 -0.000785580 0.000383428 8 1 0.000479068 0.000082408 -0.000178756 9 1 -0.000037752 -0.000113406 0.000008958 10 6 -0.000515540 0.000981859 -0.000679787 11 1 0.000051481 0.000016412 0.000028228 12 6 0.001981897 -0.000316437 0.000643418 13 1 0.000279098 -0.000118484 -0.000250173 14 6 -0.001226040 -0.000914317 0.000116842 15 1 -0.000962817 0.001471034 -0.000154751 16 1 -0.000049404 -0.000205120 0.000002800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981897 RMS 0.000672183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657087 RMS 0.000309301 Search for a saddle point. Step number 93 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00738 -0.00071 -0.00012 0.00173 0.01021 Eigenvalues --- 0.01327 0.01420 0.01530 0.01727 0.01774 Eigenvalues --- 0.01911 0.02118 0.02263 0.02348 0.02406 Eigenvalues --- 0.02766 0.03585 0.04153 0.04369 0.04976 Eigenvalues --- 0.05946 0.06307 0.07530 0.08453 0.08866 Eigenvalues --- 0.09375 0.09856 0.11078 0.23779 0.24422 Eigenvalues --- 0.25257 0.30214 0.33080 0.34731 0.35001 Eigenvalues --- 0.35518 0.36667 0.37185 0.43140 0.60944 Eigenvalues --- 0.72018 0.77817 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R9 D4 1 -0.49678 -0.39886 -0.20864 -0.19770 0.19047 R8 D10 D18 D3 D16 1 -0.18257 -0.18180 -0.16146 0.16126 -0.15303 RFO step: Lambda0=2.167313472D-05 Lambda=-8.38007864D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.03954048 RMS(Int)= 0.00103036 Iteration 2 RMS(Cart)= 0.00110384 RMS(Int)= 0.00037659 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00037659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07472 0.00006 0.00000 -0.00165 -0.00242 2.07230 R2 2.07905 -0.00069 0.00000 -0.00352 -0.00381 2.07525 R3 2.50575 0.00044 0.00000 0.00317 0.00321 2.50896 R4 8.70316 -0.00016 0.00000 -0.19284 -0.19205 8.51110 R5 7.32991 0.00065 0.00000 0.12588 0.12538 7.45528 R6 2.07332 0.00106 0.00000 0.00623 0.00598 2.07930 R7 2.07551 -0.00023 0.00000 0.00025 0.00013 2.07564 R8 6.53242 0.00031 0.00000 0.06358 0.06344 6.59586 R9 5.92426 -0.00066 0.00000 0.12454 0.12423 6.04849 R10 7.06467 0.00018 0.00000 0.00464 0.00481 7.06948 R11 2.07320 0.00048 0.00000 0.00562 0.00624 2.07944 R12 2.07420 0.00012 0.00000 -0.00003 -0.00003 2.07418 R13 2.52188 0.00053 0.00000 0.00271 0.00301 2.52489 R14 2.08800 -0.00005 0.00000 0.00041 0.00041 2.08841 R15 2.74182 -0.00006 0.00000 -0.00453 -0.00480 2.73702 R16 2.08763 -0.00025 0.00000 0.00040 0.00040 2.08803 R17 2.52547 -0.00166 0.00000 -0.00346 -0.00344 2.52203 R18 2.08028 -0.00146 0.00000 -0.00513 -0.00503 2.07525 R19 2.07409 -0.00021 0.00000 -0.00003 -0.00003 2.07407 A1 2.01062 -0.00035 0.00000 -0.01161 -0.01154 1.99908 A2 2.14238 0.00013 0.00000 -0.00215 -0.00235 2.14002 A3 2.13016 0.00022 0.00000 0.01380 0.01392 2.14408 A4 0.66951 0.00020 0.00000 0.01004 0.00933 0.67884 A5 2.06234 -0.00013 0.00000 -0.00301 -0.00402 2.05831 A6 2.13620 -0.00004 0.00000 -0.00337 -0.00344 2.13276 A7 2.14631 -0.00009 0.00000 -0.00225 -0.00206 2.14425 A8 1.80863 -0.00005 0.00000 0.00548 0.00510 1.81374 A9 2.00065 0.00013 0.00000 0.00561 0.00549 2.00614 A10 0.76466 -0.00006 0.00000 -0.00269 -0.00251 0.76215 A11 2.04764 0.00021 0.00000 -0.00422 -0.00413 2.04351 A12 2.46276 -0.00035 0.00000 -0.01225 -0.01245 2.45031 A13 0.74543 -0.00003 0.00000 0.01390 0.01376 0.75919 A14 2.00702 0.00007 0.00000 0.00079 0.00032 2.00734 A15 2.14795 -0.00017 0.00000 -0.00108 -0.00013 2.14783 A16 2.12821 0.00010 0.00000 0.00028 -0.00019 2.12802 A17 1.92671 -0.00009 0.00000 0.08950 0.09033 2.01705 A18 0.97524 0.00010 0.00000 -0.04217 -0.04184 0.93340 A19 2.16553 0.00010 0.00000 0.05082 0.05046 2.21600 A20 1.64088 -0.00010 0.00000 -0.00358 -0.00351 1.63737 A21 2.09770 -0.00017 0.00000 -0.00054 0.00055 2.09826 A22 2.18349 0.00028 0.00000 0.00362 0.00278 2.18627 A23 2.00187 -0.00010 0.00000 -0.00304 -0.00329 1.99859 A24 1.60210 0.00010 0.00000 0.02165 0.02118 1.62327 A25 2.06717 -0.00006 0.00000 0.00450 0.00444 2.07161 A26 1.08201 0.00007 0.00000 -0.02366 -0.02360 1.05841 A27 2.00360 -0.00004 0.00000 -0.00236 -0.00205 2.00155 A28 2.17742 0.00023 0.00000 0.00868 0.00806 2.18548 A29 2.10209 -0.00019 0.00000 -0.00632 -0.00600 2.09609 A30 1.86174 0.00028 0.00000 0.02783 0.02763 1.88937 A31 1.01539 -0.00019 0.00000 -0.01640 -0.01640 0.99899 A32 1.78651 -0.00006 0.00000 -0.01241 -0.01229 1.77421 A33 2.14110 0.00004 0.00000 0.00292 0.00286 2.14396 A34 2.13138 0.00011 0.00000 -0.00310 -0.00285 2.12853 A35 2.01066 -0.00014 0.00000 0.00019 0.00000 2.01065 A36 1.74826 0.00050 0.00000 0.02827 0.02835 1.77661 D1 0.69447 -0.00013 0.00000 0.02756 0.02705 0.72153 D2 -2.43870 -0.00034 0.00000 0.02244 0.02237 -2.41633 D3 -2.86080 -0.00001 0.00000 0.03779 0.03837 -2.82243 D4 0.27244 0.00019 0.00000 0.04279 0.04298 0.31542 D5 3.12419 0.00020 0.00000 -0.00434 -0.00483 3.11936 D6 -0.00970 0.00012 0.00000 -0.00332 -0.00365 -0.01335 D7 2.36524 0.00030 0.00000 -0.00575 -0.00619 2.35905 D8 -0.00841 -0.00001 0.00000 -0.00968 -0.00977 -0.01818 D9 3.14089 -0.00010 0.00000 -0.00866 -0.00860 3.13229 D10 -0.76736 0.00008 0.00000 -0.01109 -0.01113 -0.77849 D11 -0.60309 -0.00014 0.00000 -0.00128 -0.00226 -0.60535 D12 2.68028 0.00028 0.00000 -0.03710 -0.03629 2.64399 D13 -1.75353 0.00005 0.00000 -0.08529 -0.08633 -1.83986 D14 0.40346 -0.00011 0.00000 -0.06527 -0.06532 0.33815 D15 -0.97617 -0.00007 0.00000 -0.00470 -0.00497 -0.98114 D16 2.15832 0.00000 0.00000 -0.00567 -0.00609 2.15223 D17 0.33333 -0.00017 0.00000 0.00640 0.00575 0.33907 D18 1.93438 0.00034 0.00000 0.00559 0.00550 1.93988 D19 -1.20006 0.00026 0.00000 0.00657 0.00663 -1.19343 D20 -0.34567 0.00026 0.00000 0.00444 0.00463 -0.34103 D21 1.61840 -0.00032 0.00000 -0.04743 -0.04769 1.57072 D22 -0.45014 -0.00021 0.00000 -0.03568 -0.03562 -0.48576 D23 -2.40755 -0.00008 0.00000 -0.04337 -0.04344 -2.45099 D24 -0.52713 -0.00034 0.00000 -0.03749 -0.03796 -0.56509 D25 -2.59567 -0.00023 0.00000 -0.02575 -0.02590 -2.62157 D26 1.73010 -0.00010 0.00000 -0.03344 -0.03371 1.69639 D27 -2.23744 -0.00030 0.00000 -0.04899 -0.04928 -2.28672 D28 1.97720 -0.00019 0.00000 -0.03725 -0.03722 1.93999 D29 0.01979 -0.00007 0.00000 -0.04494 -0.04503 -0.02524 D30 1.52592 0.00008 0.00000 -0.02956 -0.02994 1.49598 D31 -2.66958 0.00007 0.00000 -0.01695 -0.01696 -2.68654 D32 -0.72562 -0.00010 0.00000 -0.03493 -0.03468 -0.76029 D33 1.85331 0.00001 0.00000 -0.02451 -0.02435 1.82897 D34 -1.66573 -0.00007 0.00000 0.01911 0.01952 -1.64621 D35 1.47809 0.00000 0.00000 0.01770 0.01808 1.49617 D36 -1.18069 0.00008 0.00000 0.05201 0.05273 -1.12796 D37 3.13238 -0.00016 0.00000 0.00246 0.00241 3.13480 D38 0.00794 -0.00025 0.00000 -0.00078 -0.00100 0.00694 D39 1.96328 0.00016 0.00000 0.05050 0.05119 2.01447 D40 -0.00683 -0.00008 0.00000 0.00095 0.00088 -0.00596 D41 -3.13128 -0.00017 0.00000 -0.00229 -0.00253 -3.13381 D42 -0.44695 -0.00017 0.00000 0.02354 0.02363 -0.42332 D43 -2.58739 -0.00014 0.00000 0.00684 0.00698 -2.58041 D44 0.54138 -0.00010 0.00000 0.00698 0.00705 0.54843 D45 -1.32580 -0.00008 0.00000 0.08393 0.08398 -1.24182 D46 2.81695 -0.00005 0.00000 0.06723 0.06734 2.88428 D47 -0.33747 -0.00001 0.00000 0.06738 0.06740 -0.27006 D48 1.83211 -0.00016 0.00000 0.08084 0.08071 1.91282 D49 -0.30833 -0.00013 0.00000 0.06413 0.06407 -0.24426 D50 2.82044 -0.00009 0.00000 0.06428 0.06413 2.88457 D51 0.13849 0.00015 0.00000 0.00783 0.00787 0.14636 D52 1.22920 0.00008 0.00000 0.00414 0.00394 1.23314 D53 -1.90107 -0.00007 0.00000 0.00280 0.00264 -1.89843 D54 -1.10035 0.00013 0.00000 0.00493 0.00524 -1.09511 D55 -0.00964 0.00006 0.00000 0.00124 0.00131 -0.00833 D56 -3.13991 -0.00010 0.00000 -0.00010 0.00001 -3.13990 D57 2.02775 0.00017 0.00000 0.00512 0.00534 2.03309 D58 3.11846 0.00010 0.00000 0.00143 0.00141 3.11987 D59 -0.01182 -0.00005 0.00000 0.00009 0.00011 -0.01170 D60 -0.24605 0.00002 0.00000 -0.00571 -0.00564 -0.25170 D61 -1.81990 -0.00021 0.00000 -0.03068 -0.03055 -1.85045 D62 1.31110 -0.00006 0.00000 -0.02945 -0.02935 1.28175 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.240495 0.001800 NO RMS Displacement 0.039473 0.001200 NO Predicted change in Energy=-1.982189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671944 -1.033975 1.350809 2 1 0 0.264708 -1.434433 1.756853 3 1 0 -1.244833 -1.744366 0.739968 4 6 0 -1.075890 0.210339 1.577195 5 1 0 -2.006923 0.611503 1.149467 6 1 0 -0.507257 0.918354 2.195106 7 6 0 -3.300262 -1.422921 -1.857645 8 1 0 -2.210061 -1.439251 -2.006183 9 1 0 -3.783643 -2.408355 -1.859121 10 6 0 -3.995958 -0.294911 -1.687938 11 1 0 -5.091656 -0.332723 -1.548847 12 6 0 -3.435307 1.040534 -1.682542 13 1 0 -4.177315 1.852846 -1.784829 14 6 0 -2.139067 1.330564 -1.552902 15 1 0 -1.366073 0.560528 -1.428364 16 1 0 -1.772273 2.365006 -1.554516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096611 0.000000 3 H 1.098173 1.846302 0.000000 4 C 1.327683 2.129497 2.133159 0.000000 5 H 2.128451 3.116902 2.509700 1.100321 0.000000 6 H 2.133436 2.514677 3.122743 1.098381 1.853784 7 C 4.165754 5.076784 3.328018 4.406074 3.854131 8 H 3.714761 4.503882 2.926791 4.104643 3.768950 9 H 4.677097 5.514793 3.693467 5.098799 4.618211 10 C 4.563909 5.596282 3.945166 4.409441 3.581719 11 H 5.332318 6.389997 4.693555 5.117952 4.205716 12 C 4.597932 5.625390 4.292132 4.108766 3.200722 13 H 5.518476 6.563633 5.283368 4.860028 3.855078 14 C 4.021819 4.937390 3.938540 3.490381 2.799519 15 H 3.278423 4.096941 3.166844 3.039774 2.656784 16 H 4.604857 5.436009 4.736010 3.864603 3.231308 6 7 8 9 10 6 H 0.000000 7 C 5.450434 0.000000 8 H 5.109665 1.100394 0.000000 9 H 6.183725 1.097606 1.853901 0.000000 10 C 5.359205 1.336114 2.144813 2.130968 0.000000 11 H 6.049719 2.119666 3.120440 2.472936 1.105138 12 C 4.860510 2.473360 2.784835 3.470930 1.448369 13 H 5.493859 3.391927 3.841482 4.279991 2.157576 14 C 4.108563 3.003817 2.807557 4.096085 2.471527 15 H 3.741008 2.803469 2.246176 3.852852 2.777670 16 H 4.213399 4.095733 3.855909 5.188773 3.469544 11 12 13 14 15 11 H 0.000000 12 C 2.155737 0.000000 13 H 2.380844 1.104938 0.000000 14 C 3.388852 1.334602 2.116843 0.000000 15 H 3.833065 2.139333 3.114520 1.098173 0.000000 16 H 4.277391 2.129859 2.469733 1.097548 1.853929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682659 -0.697463 0.123712 2 1 0 -3.635927 -0.944529 0.606202 3 1 0 -1.926697 -1.492457 0.173606 4 6 0 -2.461631 0.470326 -0.468029 5 1 0 -1.495472 0.718819 -0.932241 6 1 0 -3.220466 1.262357 -0.525454 7 6 0 1.399176 -1.512324 0.291418 8 1 0 0.808329 -1.359796 1.207116 9 1 0 1.606389 -2.560965 0.042108 10 6 0 1.838544 -0.505206 -0.468758 11 1 0 2.434320 -0.712134 -1.376261 12 6 0 1.615930 0.901225 -0.203866 13 1 0 2.257599 1.587458 -0.785444 14 6 0 0.714294 1.390314 0.649953 15 1 0 0.040322 0.750813 1.235433 16 1 0 0.589684 2.469200 0.808346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869075 1.5561127 1.2618612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0040230992 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000343 0.001880 0.003625 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753612317938E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353963 0.002609647 0.000491395 2 1 0.000714318 -0.000679452 0.000902078 3 1 -0.000256435 0.000354063 -0.000404379 4 6 -0.000093344 -0.002344797 -0.001200828 5 1 0.000601565 0.000227885 0.000536293 6 1 -0.000160542 -0.000249370 -0.000320474 7 6 0.000314982 0.000890271 0.000351237 8 1 -0.001808493 0.000136703 0.000182356 9 1 0.000061431 0.000027564 -0.000035137 10 6 0.000170419 -0.002344885 -0.000783980 11 1 0.000119709 -0.000440788 -0.000020628 12 6 -0.000144084 0.001137507 0.000375655 13 1 -0.000027139 0.000043289 -0.000350243 14 6 0.000368595 0.000416376 0.000211806 15 1 0.000299097 0.000238481 0.000052182 16 1 0.000193885 -0.000022494 0.000012668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609647 RMS 0.000790245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089562 RMS 0.000369640 Search for a saddle point. Step number 94 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00715 -0.00041 -0.00015 0.00171 0.01022 Eigenvalues --- 0.01328 0.01423 0.01521 0.01736 0.01769 Eigenvalues --- 0.01917 0.02118 0.02268 0.02354 0.02411 Eigenvalues --- 0.02768 0.03607 0.04148 0.04355 0.04953 Eigenvalues --- 0.05964 0.06269 0.07449 0.08446 0.08823 Eigenvalues --- 0.09401 0.09791 0.10979 0.23816 0.24443 Eigenvalues --- 0.25243 0.30248 0.33174 0.34761 0.35069 Eigenvalues --- 0.35522 0.36667 0.37203 0.43241 0.60890 Eigenvalues --- 0.72093 0.77975 Eigenvectors required to have negative eigenvalues: R4 R5 R9 R8 R10 1 -0.46911 -0.41029 -0.25367 -0.20345 -0.18182 D10 D32 D4 D18 D30 1 -0.17821 0.17039 0.16958 -0.16379 0.15758 RFO step: Lambda0=4.273576911D-05 Lambda=-4.11911170D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.04152837 RMS(Int)= 0.00158613 Iteration 2 RMS(Cart)= 0.00176240 RMS(Int)= 0.00074262 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00074262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07230 0.00060 0.00000 0.00362 0.00201 2.07431 R2 2.07525 0.00004 0.00000 -0.00037 -0.00138 2.07386 R3 2.50896 -0.00209 0.00000 -0.00086 -0.00065 2.50831 R4 8.51110 0.00067 0.00000 -0.18940 -0.18762 8.32348 R5 7.45528 -0.00035 0.00000 0.11957 0.11802 7.57331 R6 2.07930 -0.00026 0.00000 -0.00321 -0.00341 2.07589 R7 2.07564 -0.00015 0.00000 -0.00002 -0.00014 2.07550 R8 6.59586 -0.00006 0.00000 0.00738 0.00737 6.60324 R9 6.04849 0.00032 0.00000 0.01365 0.01345 6.06194 R10 7.06948 -0.00033 0.00000 0.07952 0.07964 7.14912 R11 2.07944 -0.00136 0.00000 -0.00328 -0.00197 2.07748 R12 2.07418 -0.00005 0.00000 0.00045 0.00045 2.07463 R13 2.52489 -0.00154 0.00000 -0.00409 -0.00352 2.52137 R14 2.08841 -0.00011 0.00000 0.00032 0.00032 2.08873 R15 2.73702 0.00165 0.00000 -0.00073 -0.00121 2.73581 R16 2.08803 0.00008 0.00000 0.00022 0.00022 2.08825 R17 2.52203 0.00070 0.00000 0.00352 0.00336 2.52539 R18 2.07525 0.00000 0.00000 0.00383 0.00402 2.07926 R19 2.07407 0.00004 0.00000 0.00044 0.00044 2.07451 A1 1.99908 -0.00002 0.00000 0.00491 0.00393 2.00301 A2 2.14002 0.00015 0.00000 -0.00146 -0.00132 2.13870 A3 2.14408 -0.00014 0.00000 -0.00347 -0.00265 2.14143 A4 0.67884 -0.00025 0.00000 -0.02618 -0.02742 0.65142 A5 2.05831 0.00025 0.00000 -0.00342 -0.00441 2.05390 A6 2.13276 0.00036 0.00000 0.00836 0.00831 2.14107 A7 2.14425 -0.00027 0.00000 -0.00176 -0.00169 2.14256 A8 1.81374 0.00036 0.00000 0.00037 0.00025 1.81398 A9 2.00614 -0.00010 0.00000 -0.00659 -0.00661 1.99953 A10 0.76215 0.00008 0.00000 0.00563 0.00586 0.76801 A11 2.04351 -0.00012 0.00000 -0.00088 -0.00095 2.04256 A12 2.45031 0.00000 0.00000 0.00087 0.00048 2.45079 A13 0.75919 0.00013 0.00000 -0.00313 -0.00302 0.75617 A14 2.00734 -0.00008 0.00000 -0.00384 -0.00412 2.00322 A15 2.14783 0.00005 0.00000 0.00717 0.00775 2.15557 A16 2.12802 0.00002 0.00000 -0.00333 -0.00362 2.12440 A17 2.01705 0.00052 0.00000 0.12079 0.12196 2.13900 A18 0.93340 -0.00006 0.00000 -0.05368 -0.05339 0.88000 A19 2.21600 -0.00004 0.00000 0.09207 0.09108 2.30708 A20 1.63737 -0.00023 0.00000 -0.02960 -0.02845 1.60892 A21 2.09826 -0.00027 0.00000 -0.00116 0.00219 2.10045 A22 2.18627 -0.00008 0.00000 0.00154 -0.00155 2.18472 A23 1.99859 0.00035 0.00000 -0.00028 -0.00058 1.99801 A24 1.62327 -0.00019 0.00000 0.02305 0.02231 1.64558 A25 2.07161 0.00022 0.00000 -0.01884 -0.01876 2.05285 A26 1.05841 -0.00001 0.00000 0.00267 0.00293 1.06134 A27 2.00155 0.00008 0.00000 -0.00030 0.00038 2.00193 A28 2.18548 -0.00006 0.00000 0.00205 0.00100 2.18647 A29 2.09609 -0.00002 0.00000 -0.00161 -0.00131 2.09478 A30 1.88937 -0.00013 0.00000 0.00120 0.00088 1.89024 A31 0.99899 0.00003 0.00000 0.03269 0.03270 1.03169 A32 1.77421 0.00008 0.00000 -0.02644 -0.02636 1.74785 A33 2.14396 -0.00001 0.00000 0.00516 0.00485 2.14881 A34 2.12853 0.00011 0.00000 -0.00046 -0.00047 2.12806 A35 2.01065 -0.00010 0.00000 -0.00467 -0.00436 2.00630 A36 1.77661 -0.00002 0.00000 -0.03931 -0.03908 1.73753 D1 0.72153 -0.00035 0.00000 -0.03837 -0.03900 0.68253 D2 -2.41633 -0.00032 0.00000 -0.03252 -0.03265 -2.44898 D3 -2.82243 -0.00006 0.00000 -0.00786 -0.00690 -2.82933 D4 0.31542 -0.00009 0.00000 -0.01371 -0.01325 0.30216 D5 3.11936 0.00006 0.00000 0.00567 0.00518 3.12454 D6 -0.01335 -0.00013 0.00000 0.00383 0.00330 -0.01005 D7 2.35905 -0.00016 0.00000 0.00109 0.00038 2.35944 D8 -0.01818 0.00009 0.00000 0.01198 0.01201 -0.00618 D9 3.13229 -0.00010 0.00000 0.01015 0.01013 -3.14077 D10 -0.77849 -0.00014 0.00000 0.00740 0.00721 -0.77128 D11 -0.60535 -0.00032 0.00000 0.02222 0.02132 -0.58403 D12 2.64399 0.00014 0.00000 0.07273 0.07500 2.71900 D13 -1.83986 -0.00025 0.00000 -0.01499 -0.01765 -1.85751 D14 0.33815 0.00000 0.00000 0.01175 0.01136 0.34950 D15 -0.98114 -0.00011 0.00000 -0.00899 -0.00930 -0.99044 D16 2.15223 0.00007 0.00000 -0.00727 -0.00755 2.14468 D17 0.33907 0.00013 0.00000 -0.01358 -0.01375 0.32533 D18 1.93988 0.00015 0.00000 -0.00457 -0.00445 1.93542 D19 -1.19343 -0.00003 0.00000 -0.00636 -0.00626 -1.19969 D20 -0.34103 0.00001 0.00000 -0.00191 -0.00159 -0.34262 D21 1.57072 0.00006 0.00000 0.03429 0.03416 1.60488 D22 -0.48576 0.00000 0.00000 0.02773 0.02747 -0.45829 D23 -2.45099 0.00017 0.00000 0.01858 0.01871 -2.43227 D24 -0.56509 -0.00006 0.00000 0.02428 0.02423 -0.54087 D25 -2.62157 -0.00012 0.00000 0.01772 0.01754 -2.60403 D26 1.69639 0.00005 0.00000 0.00856 0.00878 1.70517 D27 -2.28672 -0.00007 0.00000 0.03123 0.03102 -2.25571 D28 1.93999 -0.00012 0.00000 0.02467 0.02433 1.96432 D29 -0.02524 0.00004 0.00000 0.01552 0.01557 -0.00967 D30 1.49598 -0.00010 0.00000 0.01837 0.01797 1.51394 D31 -2.68654 -0.00005 0.00000 0.02616 0.02582 -2.66073 D32 -0.76029 -0.00016 0.00000 0.03269 0.03277 -0.72753 D33 1.82897 -0.00008 0.00000 0.01174 0.01193 1.84090 D34 -1.64621 0.00019 0.00000 -0.00917 -0.00896 -1.65517 D35 1.49617 0.00015 0.00000 -0.01028 -0.01037 1.48580 D36 -1.12796 0.00028 0.00000 0.10945 0.11076 -1.01720 D37 3.13480 0.00019 0.00000 0.00673 0.00691 -3.14148 D38 0.00694 -0.00008 0.00000 -0.00235 -0.00268 0.00427 D39 2.01447 0.00022 0.00000 0.10826 0.10925 2.12373 D40 -0.00596 0.00014 0.00000 0.00555 0.00541 -0.00055 D41 -3.13381 -0.00013 0.00000 -0.00354 -0.00418 -3.13799 D42 -0.42332 0.00020 0.00000 -0.00173 -0.00180 -0.42512 D43 -2.58041 0.00002 0.00000 0.00672 0.00668 -2.57373 D44 0.54843 0.00006 0.00000 0.01973 0.01958 0.56801 D45 -1.24182 0.00043 0.00000 0.09849 0.09877 -1.14305 D46 2.88428 0.00026 0.00000 0.10694 0.10725 2.99153 D47 -0.27006 0.00029 0.00000 0.11996 0.12015 -0.14991 D48 1.91282 0.00018 0.00000 0.08987 0.08966 2.00248 D49 -0.24426 0.00000 0.00000 0.09832 0.09814 -0.14613 D50 2.88457 0.00004 0.00000 0.11134 0.11104 2.99561 D51 0.14636 0.00000 0.00000 -0.00556 -0.00559 0.14077 D52 1.23314 -0.00004 0.00000 0.03421 0.03413 1.26727 D53 -1.89843 -0.00007 0.00000 0.02983 0.02976 -1.86867 D54 -1.09511 0.00024 0.00000 -0.04051 -0.04032 -1.13543 D55 -0.00833 0.00020 0.00000 -0.00075 -0.00060 -0.00893 D56 -3.13990 0.00017 0.00000 -0.00513 -0.00498 3.13831 D57 2.03309 0.00028 0.00000 -0.02683 -0.02677 2.00632 D58 3.11987 0.00024 0.00000 0.01293 0.01295 3.13282 D59 -0.01170 0.00020 0.00000 0.00855 0.00858 -0.00313 D60 -0.25170 -0.00002 0.00000 0.00734 0.00707 -0.24463 D61 -1.85045 0.00013 0.00000 -0.01156 -0.01168 -1.86213 D62 1.28175 0.00016 0.00000 -0.00744 -0.00757 1.27417 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.272905 0.001800 NO RMS Displacement 0.041441 0.001200 NO Predicted change in Energy=-1.016824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641371 -1.033482 1.341710 2 1 0 0.302328 -1.415817 1.751767 3 1 0 -1.193157 -1.746602 0.716114 4 6 0 -1.073865 0.199445 1.575515 5 1 0 -2.010115 0.589494 1.153574 6 1 0 -0.522152 0.914229 2.200794 7 6 0 -3.313909 -1.417946 -1.818007 8 1 0 -2.215925 -1.451031 -1.861768 9 1 0 -3.805547 -2.398899 -1.853905 10 6 0 -4.013620 -0.285496 -1.727486 11 1 0 -5.117833 -0.313065 -1.686793 12 6 0 -3.444615 1.044856 -1.679284 13 1 0 -4.181194 1.865178 -1.754548 14 6 0 -2.143560 1.323758 -1.555250 15 1 0 -1.368075 0.548048 -1.468340 16 1 0 -1.771144 2.356068 -1.527582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097676 0.000000 3 H 1.097442 1.848911 0.000000 4 C 1.327338 2.129329 2.130704 0.000000 5 H 2.131410 3.118733 2.513192 1.098515 0.000000 6 H 2.132093 2.512073 3.120024 1.098307 1.848285 7 C 4.156210 5.081384 3.320749 4.376041 3.815755 8 H 3.593862 4.404597 2.789067 3.980362 3.646695 9 H 4.699823 5.553554 3.722240 5.096508 4.604237 10 C 4.620770 5.657759 4.007621 4.448274 3.616649 11 H 5.452481 6.512903 4.819966 5.221015 4.305835 12 C 4.615634 5.645051 4.312683 4.114473 3.207839 13 H 5.524437 6.569715 5.298820 4.849689 3.846834 14 C 4.025609 4.942064 3.935667 3.494283 2.809747 15 H 3.305408 4.125058 3.172989 3.077846 2.699697 16 H 4.582388 5.411149 4.711703 3.842711 3.219703 6 7 8 9 10 6 H 0.000000 7 C 5.420674 0.000000 8 H 4.996773 1.099354 0.000000 9 H 6.180460 1.097846 1.850787 0.000000 10 C 5.390833 1.334254 2.146674 2.127381 0.000000 11 H 6.143279 2.119463 3.121963 2.469965 1.105307 12 C 4.859307 2.470166 2.787907 3.467017 1.447731 13 H 5.471529 3.396338 3.856296 4.281744 2.157362 14 C 4.111514 2.992607 2.792605 4.087734 2.473153 15 H 3.783150 2.788130 2.206797 3.843752 2.785832 16 H 4.188039 4.087499 3.847533 5.182180 3.470810 11 12 13 14 15 11 H 0.000000 12 C 2.154916 0.000000 13 H 2.372051 1.105053 0.000000 14 C 3.397469 1.336381 2.117737 0.000000 15 H 3.853560 2.145538 3.119357 1.100298 0.000000 16 H 4.283684 2.131384 2.469986 1.097781 1.853351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700335 -0.684031 0.130790 2 1 0 -3.663964 -0.908713 0.606008 3 1 0 -1.950103 -1.480695 0.213595 4 6 0 -2.459137 0.466776 -0.485077 5 1 0 -1.490553 0.700154 -0.947804 6 1 0 -3.208900 1.265069 -0.567917 7 6 0 1.370039 -1.513033 0.268256 8 1 0 0.686214 -1.372231 1.117454 9 1 0 1.607970 -2.559715 0.037796 10 6 0 1.881479 -0.504931 -0.440540 11 1 0 2.564956 -0.706632 -1.285453 12 6 0 1.622646 0.899081 -0.200373 13 1 0 2.248272 1.591787 -0.791889 14 6 0 0.715165 1.381471 0.653849 15 1 0 0.060438 0.739070 1.261557 16 1 0 0.566529 2.459916 0.795222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4348370 1.5450584 1.2552506 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9836225136 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000286 0.002785 0.001494 Ang= -0.36 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) = 0.753447128973E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220270 0.002730918 0.000259062 2 1 0.000021327 -0.000579792 0.000504926 3 1 -0.000450847 -0.000347356 -0.000364933 4 6 0.000903382 -0.001714675 -0.000094805 5 1 -0.000368046 0.000043782 -0.000410577 6 1 0.000098148 -0.000204073 0.000066192 7 6 0.000264070 -0.002485632 0.000044513 8 1 -0.001166921 0.000527098 0.000028651 9 1 0.000065828 -0.000210453 -0.000061737 10 6 -0.000542156 0.000098328 0.000179202 11 1 0.000223043 -0.000635709 -0.000191683 12 6 0.002440718 0.002151541 -0.000215894 13 1 0.000134599 0.000049969 0.000038247 14 6 -0.000624820 -0.000434868 0.000108522 15 1 -0.001174609 0.001134535 0.000070587 16 1 -0.000043985 -0.000123614 0.000039728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730918 RMS 0.000859446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482805 RMS 0.000421978 Search for a saddle point. Step number 95 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00720 -0.00028 0.00005 0.00169 0.01022 Eigenvalues --- 0.01324 0.01437 0.01504 0.01728 0.01774 Eigenvalues --- 0.01919 0.02106 0.02265 0.02355 0.02417 Eigenvalues --- 0.02775 0.03586 0.04085 0.04363 0.04926 Eigenvalues --- 0.05903 0.06191 0.07315 0.08424 0.08749 Eigenvalues --- 0.09336 0.09670 0.10849 0.23845 0.24252 Eigenvalues --- 0.25042 0.30097 0.33103 0.34767 0.35113 Eigenvalues --- 0.35525 0.36670 0.37212 0.43236 0.60778 Eigenvalues --- 0.71924 0.77880 Eigenvectors required to have negative eigenvalues: R4 R5 R9 R8 R10 1 0.45126 0.42362 0.25093 0.20539 0.19097 D10 D4 D32 D18 D30 1 0.18021 -0.17348 -0.16572 0.16304 -0.15561 RFO step: Lambda0=2.903774297D-05 Lambda=-3.68540073D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04489984 RMS(Int)= 0.00141053 Iteration 2 RMS(Cart)= 0.00131447 RMS(Int)= 0.00061756 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00061756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07431 0.00005 0.00000 -0.00139 -0.00174 2.07257 R2 2.07386 0.00056 0.00000 0.00712 0.00727 2.08113 R3 2.50831 -0.00151 0.00000 -0.00048 -0.00041 2.50790 R4 8.32348 0.00044 0.00000 -0.18185 -0.18156 8.14192 R5 7.57331 -0.00037 0.00000 0.02925 0.02969 7.60300 R6 2.07589 0.00032 0.00000 -0.00002 -0.00062 2.07527 R7 2.07550 -0.00009 0.00000 0.00145 0.00119 2.07669 R8 6.60324 0.00029 0.00000 0.05944 0.05893 6.66217 R9 6.06194 -0.00027 0.00000 0.16351 0.16262 6.22455 R10 7.14912 0.00004 0.00000 -0.08275 -0.08236 7.06676 R11 2.07748 -0.00082 0.00000 -0.00275 -0.00223 2.07524 R12 2.07463 0.00016 0.00000 -0.00029 -0.00029 2.07434 R13 2.52137 0.00142 0.00000 0.00268 0.00273 2.52410 R14 2.08873 -0.00021 0.00000 -0.00037 -0.00037 2.08836 R15 2.73581 0.00248 0.00000 0.00244 0.00224 2.73805 R16 2.08825 -0.00006 0.00000 0.00014 0.00014 2.08838 R17 2.52539 -0.00134 0.00000 -0.00572 -0.00533 2.52006 R18 2.07926 -0.00134 0.00000 -0.00171 -0.00128 2.07799 R19 2.07451 -0.00013 0.00000 -0.00009 -0.00009 2.07441 A1 2.00301 -0.00012 0.00000 0.00423 0.00558 2.00859 A2 2.13870 -0.00007 0.00000 -0.00044 -0.00166 2.13704 A3 2.14143 0.00020 0.00000 -0.00378 -0.00392 2.13752 A4 0.65142 0.00010 0.00000 0.02630 0.02580 0.67722 A5 2.05390 -0.00009 0.00000 0.01884 0.01629 2.07019 A6 2.14107 0.00020 0.00000 -0.00298 -0.00318 2.13789 A7 2.14256 -0.00032 0.00000 0.00110 0.00113 2.14370 A8 1.81398 0.00027 0.00000 0.01195 0.01110 1.82508 A9 1.99953 0.00012 0.00000 0.00188 0.00205 2.00158 A10 0.76801 -0.00009 0.00000 0.00971 0.01005 0.77806 A11 2.04256 0.00006 0.00000 -0.02255 -0.02200 2.02056 A12 2.45079 -0.00016 0.00000 -0.03459 -0.03489 2.41590 A13 0.75617 0.00004 0.00000 0.03372 0.03322 0.78939 A14 2.00322 0.00022 0.00000 0.00112 0.00053 2.00375 A15 2.15557 -0.00077 0.00000 -0.00235 -0.00117 2.15440 A16 2.12440 0.00055 0.00000 0.00123 0.00064 2.12504 A17 2.13900 0.00021 0.00000 0.06975 0.06952 2.20853 A18 0.88000 0.00025 0.00000 -0.02716 -0.02618 0.85383 A19 2.30708 -0.00003 0.00000 0.01400 0.01371 2.32079 A20 1.60892 -0.00017 0.00000 0.01620 0.01543 1.62435 A21 2.10045 -0.00068 0.00000 -0.00491 -0.00461 2.09584 A22 2.18472 0.00043 0.00000 0.00559 0.00550 2.19022 A23 1.99801 0.00026 0.00000 -0.00069 -0.00090 1.99711 A24 1.64558 -0.00019 0.00000 0.01151 0.01070 1.65628 A25 2.05285 0.00005 0.00000 0.01854 0.01866 2.07151 A26 1.06134 0.00003 0.00000 -0.02963 -0.02945 1.03189 A27 2.00193 0.00009 0.00000 -0.00045 -0.00033 2.00161 A28 2.18647 0.00004 0.00000 0.00136 0.00070 2.18718 A29 2.09478 -0.00014 0.00000 -0.00091 -0.00038 2.09440 A30 1.89024 0.00018 0.00000 0.03550 0.03463 1.92487 A31 1.03169 -0.00020 0.00000 -0.03897 -0.03867 0.99302 A32 1.74785 0.00000 0.00000 -0.00360 -0.00335 1.74451 A33 2.14881 -0.00007 0.00000 -0.00118 -0.00092 2.14789 A34 2.12806 0.00010 0.00000 0.00141 0.00152 2.12958 A35 2.00630 -0.00003 0.00000 -0.00024 -0.00060 2.00570 A36 1.73753 0.00044 0.00000 0.05501 0.05538 1.79291 D1 0.68253 -0.00034 0.00000 0.06031 0.05841 0.74094 D2 -2.44898 -0.00046 0.00000 0.05855 0.05776 -2.39123 D3 -2.82933 0.00007 0.00000 0.07035 0.07223 -2.75710 D4 0.30216 0.00019 0.00000 0.07213 0.07290 0.37507 D5 3.12454 -0.00001 0.00000 0.00173 0.00113 3.12568 D6 -0.01005 -0.00011 0.00000 0.00101 0.00087 -0.00918 D7 2.35944 -0.00002 0.00000 -0.01909 -0.01932 2.34012 D8 -0.00618 -0.00014 0.00000 -0.00021 0.00037 -0.00580 D9 -3.14077 -0.00024 0.00000 -0.00093 0.00011 -3.14065 D10 -0.77128 -0.00015 0.00000 -0.02103 -0.02008 -0.79136 D11 -0.58403 -0.00049 0.00000 -0.01639 -0.01768 -0.60171 D12 2.71900 0.00048 0.00000 -0.10266 -0.10316 2.61583 D13 -1.85751 -0.00034 0.00000 -0.14186 -0.14217 -1.99969 D14 0.34950 -0.00017 0.00000 -0.11417 -0.11486 0.23464 D15 -0.99044 -0.00025 0.00000 -0.02532 -0.02519 -1.01563 D16 2.14468 -0.00016 0.00000 -0.02466 -0.02495 2.11973 D17 0.32533 -0.00012 0.00000 0.00791 0.00659 0.33192 D18 1.93542 0.00043 0.00000 -0.00047 -0.00043 1.93499 D19 -1.19969 0.00033 0.00000 -0.00112 -0.00065 -1.20034 D20 -0.34262 0.00027 0.00000 0.00675 0.00733 -0.33529 D21 1.60488 -0.00019 0.00000 -0.08473 -0.08489 1.51998 D22 -0.45829 -0.00001 0.00000 -0.06344 -0.06307 -0.52135 D23 -2.43227 0.00001 0.00000 -0.06759 -0.06729 -2.49957 D24 -0.54087 -0.00024 0.00000 -0.06383 -0.06501 -0.60588 D25 -2.60403 -0.00005 0.00000 -0.04254 -0.04319 -2.64722 D26 1.70517 -0.00003 0.00000 -0.04670 -0.04742 1.65775 D27 -2.25571 -0.00032 0.00000 -0.09211 -0.09254 -2.34825 D28 1.96432 -0.00013 0.00000 -0.07082 -0.07072 1.89360 D29 -0.00967 -0.00011 0.00000 -0.07497 -0.07494 -0.08461 D30 1.51394 0.00006 0.00000 -0.05021 -0.05003 1.46391 D31 -2.66073 0.00006 0.00000 -0.03582 -0.03540 -2.69613 D32 -0.72753 -0.00011 0.00000 -0.05462 -0.05419 -0.78172 D33 1.84090 0.00012 0.00000 -0.04218 -0.04138 1.79952 D34 -1.65517 -0.00006 0.00000 0.03166 0.03216 -1.62301 D35 1.48580 -0.00012 0.00000 0.03092 0.03147 1.51726 D36 -1.01720 0.00041 0.00000 0.01665 0.01711 -1.00009 D37 -3.14148 -0.00001 0.00000 0.00015 0.00008 -3.14139 D38 0.00427 -0.00017 0.00000 0.00276 0.00270 0.00696 D39 2.12373 0.00034 0.00000 0.01586 0.01637 2.14009 D40 -0.00055 -0.00008 0.00000 -0.00064 -0.00066 -0.00121 D41 -3.13799 -0.00024 0.00000 0.00197 0.00196 -3.13604 D42 -0.42512 0.00005 0.00000 0.03603 0.03661 -0.38851 D43 -2.57373 0.00008 0.00000 0.00767 0.00835 -2.56538 D44 0.56801 -0.00007 0.00000 0.00675 0.00713 0.57514 D45 -1.14305 0.00019 0.00000 0.06253 0.06254 -1.08050 D46 2.99153 0.00021 0.00000 0.03417 0.03428 3.02581 D47 -0.14991 0.00006 0.00000 0.03325 0.03306 -0.11685 D48 2.00248 0.00004 0.00000 0.06502 0.06504 2.06752 D49 -0.14613 0.00006 0.00000 0.03666 0.03677 -0.10936 D50 2.99561 -0.00009 0.00000 0.03574 0.03555 3.03117 D51 0.14077 0.00007 0.00000 0.01501 0.01513 0.15590 D52 1.26727 -0.00007 0.00000 -0.01159 -0.01199 1.25528 D53 -1.86867 -0.00016 0.00000 -0.01100 -0.01126 -1.87993 D54 -1.13543 0.00035 0.00000 0.02619 0.02701 -1.10842 D55 -0.00893 0.00021 0.00000 -0.00040 -0.00011 -0.00904 D56 3.13831 0.00013 0.00000 0.00018 0.00062 3.13893 D57 2.00632 0.00020 0.00000 0.02523 0.02573 2.03205 D58 3.13282 0.00006 0.00000 -0.00137 -0.00139 3.13143 D59 -0.00313 -0.00003 0.00000 -0.00078 -0.00066 -0.00379 D60 -0.24463 -0.00001 0.00000 -0.01559 -0.01559 -0.26022 D61 -1.86213 -0.00017 0.00000 -0.03883 -0.03838 -1.90051 D62 1.27417 -0.00009 0.00000 -0.03937 -0.03906 1.23512 Item Value Threshold Converged? Maximum Force 0.002483 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.202645 0.001800 NO RMS Displacement 0.044573 0.001200 NO Predicted change in Energy=-1.232581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651303 -1.056825 1.356452 2 1 0 0.297807 -1.462733 1.727000 3 1 0 -1.266979 -1.763170 0.777786 4 6 0 -1.024981 0.196888 1.579663 5 1 0 -1.968364 0.608373 1.196615 6 1 0 -0.414917 0.906795 2.155437 7 6 0 -3.301001 -1.417936 -1.801440 8 1 0 -2.203258 -1.440967 -1.781208 9 1 0 -3.781445 -2.403548 -1.853092 10 6 0 -4.014287 -0.289221 -1.765243 11 1 0 -5.118380 -0.330693 -1.788265 12 6 0 -3.466201 1.050607 -1.703495 13 1 0 -4.213276 1.859600 -1.796837 14 6 0 -2.175971 1.349274 -1.547022 15 1 0 -1.392094 0.585580 -1.439882 16 1 0 -1.819104 2.386716 -1.509957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096758 0.000000 3 H 1.101287 1.854676 0.000000 4 C 1.327122 2.127398 2.131524 0.000000 5 H 2.129103 3.115497 2.508301 1.098188 0.000000 6 H 2.133086 2.511214 3.122922 1.098937 1.849755 7 C 4.138065 5.040170 3.302853 4.384037 3.856187 8 H 3.521510 4.308517 2.743880 3.919994 3.622485 9 H 4.681092 5.508402 3.695151 5.113136 4.653992 10 C 4.652295 5.671600 4.023335 4.512277 3.709997 11 H 5.511015 6.555432 4.844574 5.327024 4.440039 12 C 4.661351 5.679167 4.348641 4.179416 3.293893 13 H 5.580001 6.618549 5.332336 4.932604 3.945371 14 C 4.067442 4.974554 3.989775 3.525469 2.849488 15 H 3.326521 4.132855 3.232697 3.066513 2.698837 16 H 4.630122 5.456873 4.770761 3.869332 3.241962 6 7 8 9 10 6 H 0.000000 7 C 5.421322 0.000000 8 H 4.920093 1.098172 0.000000 9 H 6.193560 1.097691 1.849974 0.000000 10 C 5.455057 1.335696 2.146299 2.128923 0.000000 11 H 6.261527 2.117814 3.119407 2.467454 1.105111 12 C 4.921624 2.476003 2.794460 3.471735 1.448914 13 H 5.563797 3.402133 3.864474 4.285332 2.158246 14 C 4.123749 2.997978 2.800184 4.093275 2.472183 15 H 3.739568 2.790830 2.209385 3.848978 2.783350 16 H 4.194881 4.093453 3.856463 5.187982 3.470539 11 12 13 14 15 11 H 0.000000 12 C 2.155196 0.000000 13 H 2.369951 1.105126 0.000000 14 C 3.396801 1.333559 2.115053 0.000000 15 H 3.853068 2.141883 3.116025 1.099623 0.000000 16 H 4.283338 2.129689 2.468240 1.097731 1.852387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715196 -0.686452 0.109918 2 1 0 -3.658212 -0.926196 0.616004 3 1 0 -1.964607 -1.492320 0.114975 4 6 0 -2.491160 0.492333 -0.457115 5 1 0 -1.541817 0.738334 -0.951329 6 1 0 -3.235511 1.300755 -0.464833 7 6 0 1.334545 -1.521938 0.268462 8 1 0 0.603520 -1.364765 1.072750 9 1 0 1.568363 -2.573517 0.057663 10 6 0 1.904780 -0.524726 -0.413069 11 1 0 2.634363 -0.746605 -1.212912 12 6 0 1.661514 0.887472 -0.198896 13 1 0 2.312998 1.561899 -0.783721 14 6 0 0.741351 1.395441 0.621863 15 1 0 0.060978 0.771919 1.219763 16 1 0 0.604920 2.477716 0.744663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451124 1.5271541 1.2336115 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7743390253 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001360 0.000629 0.004022 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752831421311E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001343253 0.001454834 -0.001101768 2 1 0.000328588 -0.001141568 0.000442808 3 1 0.001268425 0.001018901 0.001054318 4 6 0.000844135 -0.001320871 -0.000009223 5 1 -0.000490957 0.000428809 -0.000285155 6 1 -0.000221644 -0.000504068 -0.000195613 7 6 -0.000906595 0.000043653 0.000256063 8 1 -0.000362234 0.000449630 -0.000011022 9 1 -0.000063342 -0.000157670 -0.000025854 10 6 0.000235158 -0.000998298 -0.000237945 11 1 0.000017394 -0.000457615 -0.000061290 12 6 -0.001486461 0.000021708 -0.000405233 13 1 -0.000045265 -0.000056139 -0.000077831 14 6 0.002831514 0.000425866 0.000602113 15 1 -0.000605351 0.000774618 0.000052102 16 1 -0.000000111 0.000018211 0.000003531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831514 RMS 0.000767796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102983 RMS 0.000369699 Search for a saddle point. Step number 96 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00695 0.00001 0.00006 0.00169 0.01026 Eigenvalues --- 0.01328 0.01413 0.01499 0.01735 0.01771 Eigenvalues --- 0.01916 0.02106 0.02275 0.02355 0.02420 Eigenvalues --- 0.02784 0.03606 0.04089 0.04338 0.04918 Eigenvalues --- 0.05952 0.06159 0.07241 0.08420 0.08718 Eigenvalues --- 0.09367 0.09671 0.10819 0.23972 0.24251 Eigenvalues --- 0.25206 0.30228 0.33262 0.34779 0.35147 Eigenvalues --- 0.35528 0.36668 0.37216 0.43359 0.60734 Eigenvalues --- 0.72010 0.78039 Eigenvectors required to have negative eigenvalues: R5 R4 R9 R8 D32 1 0.43212 0.41817 0.28738 0.21781 -0.17750 D10 R10 D30 D18 D4 1 0.17458 0.17248 -0.16770 0.16324 -0.15455 RFO step: Lambda0=5.165993853D-05 Lambda=-1.36565940D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03772173 RMS(Int)= 0.00383226 Iteration 2 RMS(Cart)= 0.00354653 RMS(Int)= 0.00052759 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00052758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 0.00059 0.00000 0.00069 -0.00064 2.07193 R2 2.08113 -0.00165 0.00000 -0.00433 -0.00488 2.07625 R3 2.50790 -0.00124 0.00000 0.00119 0.00118 2.50907 R4 8.14192 0.00028 0.00000 -0.24239 -0.24095 7.90097 R5 7.60300 0.00028 0.00000 0.05187 0.05105 7.65405 R6 2.07527 0.00073 0.00000 0.00280 0.00262 2.07790 R7 2.07669 -0.00034 0.00000 -0.00031 -0.00010 2.07659 R8 6.66217 -0.00016 0.00000 0.01804 0.01779 6.67996 R9 6.22455 0.00001 0.00000 0.08646 0.08631 6.31086 R10 7.06676 -0.00022 0.00000 -0.04514 -0.04533 7.02143 R11 2.07524 -0.00008 0.00000 0.00213 0.00341 2.07865 R12 2.07434 0.00017 0.00000 0.00034 0.00034 2.07468 R13 2.52410 -0.00093 0.00000 0.00000 0.00070 2.52480 R14 2.08836 0.00000 0.00000 0.00045 0.00045 2.08881 R15 2.73805 0.00108 0.00000 -0.00201 -0.00232 2.73573 R16 2.08838 0.00000 0.00000 0.00007 0.00007 2.08845 R17 2.52006 0.00210 0.00000 0.00121 0.00083 2.52089 R18 2.07799 -0.00094 0.00000 -0.00153 -0.00153 2.07645 R19 2.07441 0.00002 0.00000 -0.00002 -0.00002 2.07439 A1 2.00859 -0.00035 0.00000 -0.00624 -0.00615 2.00244 A2 2.13704 0.00021 0.00000 0.00203 0.00158 2.13862 A3 2.13752 0.00015 0.00000 0.00424 0.00459 2.14211 A4 0.67722 0.00011 0.00000 0.01092 0.01038 0.68760 A5 2.07019 0.00036 0.00000 -0.00143 -0.00310 2.06709 A6 2.13789 -0.00007 0.00000 -0.00228 -0.00275 2.13514 A7 2.14370 -0.00004 0.00000 0.00036 0.00055 2.14424 A8 1.82508 0.00004 0.00000 0.00508 0.00465 1.82974 A9 2.00158 0.00012 0.00000 0.00192 0.00221 2.00379 A10 0.77806 0.00017 0.00000 0.01480 0.01516 0.79322 A11 2.02056 -0.00002 0.00000 -0.01737 -0.01737 2.00319 A12 2.41590 -0.00004 0.00000 -0.02941 -0.02977 2.38612 A13 0.78939 0.00011 0.00000 0.02451 0.02452 0.81391 A14 2.00375 0.00003 0.00000 -0.00090 -0.00174 2.00201 A15 2.15440 -0.00009 0.00000 0.00175 0.00342 2.15782 A16 2.12504 0.00006 0.00000 -0.00085 -0.00168 2.12336 A17 2.20853 0.00013 0.00000 0.10234 0.10325 2.31178 A18 0.85383 0.00024 0.00000 -0.03923 -0.03886 0.81497 A19 2.32079 -0.00004 0.00000 0.04593 0.04520 2.36599 A20 1.62435 -0.00023 0.00000 -0.00040 -0.00025 1.62410 A21 2.09584 -0.00045 0.00000 -0.00138 0.00018 2.09601 A22 2.19022 0.00015 0.00000 0.00210 0.00112 2.19134 A23 1.99711 0.00030 0.00000 -0.00071 -0.00129 1.99582 A24 1.65628 -0.00018 0.00000 0.01637 0.01569 1.67198 A25 2.07151 0.00009 0.00000 -0.00102 -0.00099 2.07052 A26 1.03189 0.00001 0.00000 -0.01455 -0.01431 1.01758 A27 2.00161 0.00001 0.00000 -0.00148 -0.00105 2.00056 A28 2.18718 -0.00002 0.00000 0.00368 0.00301 2.19019 A29 2.09440 0.00000 0.00000 -0.00219 -0.00196 2.09244 A30 1.92487 -0.00027 0.00000 0.01888 0.01850 1.94337 A31 0.99302 0.00003 0.00000 -0.00852 -0.00835 0.98467 A32 1.74451 0.00016 0.00000 -0.00995 -0.00979 1.73472 A33 2.14789 -0.00020 0.00000 0.00043 0.00019 2.14808 A34 2.12958 0.00014 0.00000 -0.00096 -0.00072 2.12886 A35 2.00570 0.00006 0.00000 0.00054 0.00054 2.00624 A36 1.79291 0.00013 0.00000 0.01841 0.01845 1.81137 D1 0.74094 -0.00039 0.00000 0.02774 0.02683 0.76777 D2 -2.39123 -0.00049 0.00000 0.02426 0.02394 -2.36728 D3 -2.75710 -0.00005 0.00000 0.05221 0.05313 -2.70397 D4 0.37507 0.00005 0.00000 0.05568 0.05600 0.43107 D5 3.12568 0.00005 0.00000 0.00268 0.00212 3.12779 D6 -0.00918 -0.00015 0.00000 0.00156 0.00109 -0.00809 D7 2.34012 -0.00019 0.00000 -0.01919 -0.01989 2.32023 D8 -0.00580 -0.00005 0.00000 -0.00101 -0.00094 -0.00674 D9 -3.14065 -0.00025 0.00000 -0.00212 -0.00197 3.14056 D10 -0.79136 -0.00029 0.00000 -0.02287 -0.02295 -0.81431 D11 -0.60171 -0.00057 0.00000 -0.01020 -0.01127 -0.61298 D12 2.61583 0.00030 0.00000 -0.04536 -0.04450 2.57133 D13 -1.99969 -0.00017 0.00000 -0.11700 -0.11845 -2.11814 D14 0.23464 -0.00002 0.00000 -0.08205 -0.08203 0.15261 D15 -1.01563 0.00000 0.00000 -0.02575 -0.02576 -1.04139 D16 2.11973 0.00019 0.00000 -0.02472 -0.02482 2.09491 D17 0.33192 0.00030 0.00000 -0.00145 -0.00176 0.33016 D18 1.93499 0.00014 0.00000 -0.00989 -0.00998 1.92501 D19 -1.20034 -0.00005 0.00000 -0.01091 -0.01092 -1.21126 D20 -0.33529 0.00016 0.00000 0.00289 0.00307 -0.33222 D21 1.51998 -0.00017 0.00000 -0.04753 -0.04770 1.47228 D22 -0.52135 -0.00008 0.00000 -0.03708 -0.03705 -0.55840 D23 -2.49957 -0.00005 0.00000 -0.04481 -0.04484 -2.54441 D24 -0.60588 0.00002 0.00000 -0.03417 -0.03442 -0.64030 D25 -2.64722 0.00011 0.00000 -0.02372 -0.02377 -2.67098 D26 1.65775 0.00015 0.00000 -0.03144 -0.03156 1.62619 D27 -2.34825 -0.00022 0.00000 -0.05806 -0.05822 -2.40647 D28 1.89360 -0.00013 0.00000 -0.04761 -0.04757 1.84603 D29 -0.08461 -0.00010 0.00000 -0.05533 -0.05536 -0.13998 D30 1.46391 -0.00006 0.00000 -0.02312 -0.02346 1.44045 D31 -2.69613 -0.00013 0.00000 -0.01400 -0.01417 -2.71030 D32 -0.78172 -0.00016 0.00000 -0.02157 -0.02135 -0.80307 D33 1.79952 -0.00001 0.00000 -0.03305 -0.03288 1.76664 D34 -1.62301 0.00020 0.00000 0.02047 0.02106 -1.60195 D35 1.51726 0.00022 0.00000 0.01884 0.01938 1.53664 D36 -1.00009 0.00026 0.00000 0.06002 0.06083 -0.93926 D37 -3.14139 -0.00001 0.00000 0.00295 0.00300 -3.13839 D38 0.00696 -0.00008 0.00000 0.00142 0.00132 0.00828 D39 2.14009 0.00028 0.00000 0.05829 0.05903 2.19912 D40 -0.00121 0.00001 0.00000 0.00122 0.00120 -0.00001 D41 -3.13604 -0.00006 0.00000 -0.00031 -0.00048 -3.13652 D42 -0.38851 0.00009 0.00000 0.02278 0.02300 -0.36550 D43 -2.56538 0.00009 0.00000 0.01448 0.01482 -2.55056 D44 0.57514 -0.00003 0.00000 0.01580 0.01604 0.59118 D45 -1.08050 0.00011 0.00000 0.08183 0.08180 -0.99870 D46 3.02581 0.00011 0.00000 0.07354 0.07362 3.09943 D47 -0.11685 -0.00001 0.00000 0.07485 0.07484 -0.04201 D48 2.06752 0.00004 0.00000 0.08039 0.08020 2.14772 D49 -0.10936 0.00004 0.00000 0.07209 0.07202 -0.03734 D50 3.03117 -0.00008 0.00000 0.07340 0.07324 3.10441 D51 0.15590 0.00007 0.00000 0.00951 0.00960 0.16551 D52 1.25528 -0.00005 0.00000 0.00959 0.00956 1.26484 D53 -1.87993 -0.00001 0.00000 0.00728 0.00729 -1.87264 D54 -1.10842 0.00031 0.00000 0.00178 0.00206 -1.10636 D55 -0.00904 0.00018 0.00000 0.00186 0.00202 -0.00703 D56 3.13893 0.00022 0.00000 -0.00045 -0.00025 3.13868 D57 2.03205 0.00019 0.00000 0.00315 0.00334 2.03539 D58 3.13143 0.00006 0.00000 0.00323 0.00330 3.13473 D59 -0.00379 0.00010 0.00000 0.00093 0.00103 -0.00275 D60 -0.26022 0.00001 0.00000 -0.00924 -0.00911 -0.26933 D61 -1.90051 0.00024 0.00000 -0.02909 -0.02875 -1.92926 D62 1.23512 0.00020 0.00000 -0.02694 -0.02663 1.20848 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.231842 0.001800 NO RMS Displacement 0.038742 0.001200 NO Predicted change in Energy=-4.926664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654839 -1.069971 1.353025 2 1 0 0.300187 -1.489493 1.690750 3 1 0 -1.301274 -1.775196 0.812717 4 6 0 -0.997713 0.193561 1.574001 5 1 0 -1.950937 0.614330 1.222736 6 1 0 -0.353193 0.900333 2.114937 7 6 0 -3.296184 -1.415803 -1.767615 8 1 0 -2.201840 -1.437461 -1.658584 9 1 0 -3.769282 -2.403497 -1.844820 10 6 0 -4.014273 -0.289651 -1.802264 11 1 0 -5.113282 -0.336245 -1.910950 12 6 0 -3.479539 1.052752 -1.713904 13 1 0 -4.233648 1.855641 -1.803734 14 6 0 -2.194275 1.364460 -1.539297 15 1 0 -1.402559 0.609341 -1.437486 16 1 0 -1.851103 2.405640 -1.483000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096417 0.000000 3 H 1.098705 1.848579 0.000000 4 C 1.327745 2.128578 2.132534 0.000000 5 H 2.129252 3.116514 2.509982 1.099576 0.000000 6 H 2.133916 2.513584 3.122993 1.098883 1.852189 7 C 4.103010 4.989949 3.281302 4.363417 3.856595 8 H 3.405591 4.181014 2.651869 3.815725 3.546096 9 H 4.658783 5.467745 3.680806 5.110248 4.671569 10 C 4.674457 5.679378 4.050350 4.553273 3.771626 11 H 5.574011 6.603625 4.901056 5.418808 4.552363 12 C 4.678775 5.686915 4.373321 4.208086 3.339565 13 H 5.597519 6.630008 5.350478 4.964160 3.988878 14 C 4.081893 4.980020 4.023290 3.534882 2.872410 15 H 3.341576 4.134043 3.280196 3.066892 2.716160 16 H 4.642624 5.465601 4.801251 3.868698 3.246500 6 7 8 9 10 6 H 0.000000 7 C 5.394431 0.000000 8 H 4.808558 1.099975 0.000000 9 H 6.185841 1.097871 1.850617 0.000000 10 C 5.492179 1.336065 2.150123 2.128421 0.000000 11 H 6.355732 2.118452 3.122957 2.466625 1.105352 12 C 4.945431 2.475938 2.799417 3.470842 1.447686 13 H 5.597011 3.403306 3.872188 4.284574 2.156480 14 C 4.118061 2.999366 2.804470 4.095301 2.473385 15 H 3.715583 2.792132 2.208423 3.852854 2.786090 16 H 4.177898 4.095447 3.863065 5.190194 3.470710 11 12 13 14 15 11 H 0.000000 12 C 2.153429 0.000000 13 H 2.364237 1.105161 0.000000 14 C 3.398695 1.333999 2.114292 0.000000 15 H 3.858466 2.141696 3.114878 1.098811 0.000000 16 H 4.282859 2.129653 2.466149 1.097721 1.852014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717924 -0.683857 0.100254 2 1 0 -3.645428 -0.930108 0.630562 3 1 0 -1.980699 -1.497580 0.061443 4 6 0 -2.501696 0.507434 -0.444702 5 1 0 -1.565081 0.754978 -0.964838 6 1 0 -3.237950 1.322370 -0.407901 7 6 0 1.294670 -1.526080 0.256605 8 1 0 0.497253 -1.360810 0.996035 9 1 0 1.537137 -2.580662 0.071166 10 6 0 1.929458 -0.538056 -0.380516 11 1 0 2.721116 -0.771369 -1.115802 12 6 0 1.682865 0.876692 -0.197551 13 1 0 2.341957 1.539079 -0.787655 14 6 0 0.753689 1.403882 0.601357 15 1 0 0.067105 0.795131 1.205849 16 1 0 0.618224 2.488877 0.698454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4703630 1.5230959 1.2248428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7299132209 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001229 0.001376 0.002983 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752530845873E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595111 0.002937880 0.000030572 2 1 0.000825674 -0.000876959 0.000671775 3 1 -0.000050993 0.000319253 -0.000036667 4 6 0.000107033 -0.002174187 -0.000614971 5 1 0.000418318 0.000263564 0.000109858 6 1 -0.000335461 -0.000533424 -0.000282672 7 6 -0.000355529 0.000023857 0.000282730 8 1 -0.001625258 0.000766752 -0.000134537 9 1 0.000018692 -0.000105908 -0.000017056 10 6 0.000563218 -0.002087234 -0.000285251 11 1 0.000141554 -0.000642094 -0.000031874 12 6 -0.000782280 0.001140077 -0.000151917 13 1 -0.000082800 0.000060478 -0.000099700 14 6 0.001976878 0.000449044 0.000425061 15 1 -0.000241530 0.000434836 0.000129819 16 1 0.000017593 0.000024067 0.000004831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937880 RMS 0.000816623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194890 RMS 0.000401545 Search for a saddle point. Step number 97 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00667 -0.00005 0.00017 0.00169 0.01029 Eigenvalues --- 0.01328 0.01399 0.01490 0.01733 0.01775 Eigenvalues --- 0.01916 0.02101 0.02278 0.02354 0.02431 Eigenvalues --- 0.02797 0.03597 0.04046 0.04329 0.04911 Eigenvalues --- 0.05945 0.06110 0.07132 0.08402 0.08663 Eigenvalues --- 0.09324 0.09664 0.10764 0.23928 0.24317 Eigenvalues --- 0.25317 0.30273 0.33328 0.34782 0.35174 Eigenvalues --- 0.35531 0.36668 0.37216 0.43448 0.60675 Eigenvalues --- 0.71931 0.78062 Eigenvectors required to have negative eigenvalues: R5 R4 R9 R8 D32 1 0.44390 0.37533 0.30640 0.22381 -0.18223 D30 D10 R10 D18 D11 1 -0.17395 0.16989 0.16296 0.16181 -0.15493 RFO step: Lambda0=4.475436443D-05 Lambda=-1.36071786D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.04053123 RMS(Int)= 0.00139882 Iteration 2 RMS(Cart)= 0.00128380 RMS(Int)= 0.00062388 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00062388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07193 0.00054 0.00000 0.00328 0.00359 2.07552 R2 2.07625 -0.00025 0.00000 0.00268 0.00309 2.07934 R3 2.50907 -0.00219 0.00000 -0.00141 -0.00126 2.50782 R4 7.90097 0.00080 0.00000 -0.19170 -0.19219 7.70878 R5 7.65405 -0.00040 0.00000 -0.04092 -0.03987 7.61418 R6 2.07790 -0.00001 0.00000 -0.00183 -0.00195 2.07595 R7 2.07659 -0.00038 0.00000 -0.00045 -0.00035 2.07624 R8 6.67996 -0.00018 0.00000 0.01292 0.01234 6.69230 R9 6.31086 0.00025 0.00000 0.12110 0.12086 6.43172 R10 7.02143 -0.00035 0.00000 -0.13989 -0.13994 6.88149 R11 2.07865 -0.00096 0.00000 -0.00530 -0.00538 2.07328 R12 2.07468 0.00009 0.00000 0.00033 0.00033 2.07501 R13 2.52480 -0.00127 0.00000 -0.00305 -0.00341 2.52138 R14 2.08881 -0.00011 0.00000 0.00016 0.00016 2.08897 R15 2.73573 0.00197 0.00000 0.00149 0.00136 2.73709 R16 2.08845 0.00011 0.00000 -0.00012 -0.00012 2.08834 R17 2.52089 0.00150 0.00000 0.00184 0.00187 2.52277 R18 2.07645 -0.00051 0.00000 0.00221 0.00267 2.07912 R19 2.07439 0.00003 0.00000 0.00000 0.00000 2.07440 A1 2.00244 -0.00019 0.00000 0.00854 0.01053 2.01298 A2 2.13862 0.00006 0.00000 -0.00048 -0.00196 2.13666 A3 2.14211 0.00012 0.00000 -0.00806 -0.00858 2.13353 A4 0.68760 -0.00010 0.00000 0.03483 0.03464 0.72224 A5 2.06709 0.00020 0.00000 0.01016 0.00727 2.07436 A6 2.13514 0.00018 0.00000 -0.00013 -0.00060 2.13453 A7 2.14424 -0.00022 0.00000 0.00172 0.00135 2.14560 A8 1.82974 0.00022 0.00000 0.00795 0.00739 1.83713 A9 2.00379 0.00003 0.00000 -0.00159 -0.00075 2.00304 A10 0.79322 0.00012 0.00000 0.02700 0.02727 0.82049 A11 2.00319 -0.00006 0.00000 -0.03113 -0.03077 1.97242 A12 2.38612 0.00003 0.00000 -0.05258 -0.05280 2.33333 A13 0.81391 0.00012 0.00000 0.04161 0.04127 0.85518 A14 2.00201 0.00004 0.00000 -0.00177 -0.00217 1.99984 A15 2.15782 -0.00020 0.00000 0.00311 0.00393 2.16174 A16 2.12336 0.00017 0.00000 -0.00134 -0.00175 2.12161 A17 2.31178 0.00045 0.00000 0.04298 0.04221 2.35398 A18 0.81497 0.00007 0.00000 -0.01474 -0.01340 0.80156 A19 2.36599 -0.00011 0.00000 -0.01059 -0.01083 2.35516 A20 1.62410 -0.00022 0.00000 0.01903 0.01816 1.64226 A21 2.09601 -0.00046 0.00000 -0.00749 -0.00787 2.08814 A22 2.19134 0.00002 0.00000 0.00453 0.00471 2.19605 A23 1.99582 0.00044 0.00000 0.00297 0.00317 1.99898 A24 1.67198 -0.00026 0.00000 0.00344 0.00290 1.67487 A25 2.07052 0.00015 0.00000 0.01637 0.01650 2.08701 A26 1.01758 0.00001 0.00000 -0.01944 -0.01932 0.99826 A27 2.00056 0.00011 0.00000 -0.00087 -0.00078 1.99978 A28 2.19019 -0.00011 0.00000 -0.00138 -0.00181 2.18837 A29 2.09244 0.00000 0.00000 0.00225 0.00259 2.09503 A30 1.94337 -0.00025 0.00000 0.02265 0.02171 1.96508 A31 0.98467 0.00005 0.00000 -0.03534 -0.03487 0.94980 A32 1.73472 0.00015 0.00000 0.00666 0.00693 1.74165 A33 2.14808 -0.00014 0.00000 0.00028 0.00028 2.14835 A34 2.12886 0.00008 0.00000 -0.00047 -0.00048 2.12838 A35 2.00624 0.00006 0.00000 0.00019 0.00020 2.00644 A36 1.81137 0.00004 0.00000 0.05271 0.05310 1.86447 D1 0.76777 -0.00034 0.00000 0.06569 0.06364 0.83142 D2 -2.36728 -0.00035 0.00000 0.06494 0.06378 -2.30351 D3 -2.70397 0.00004 0.00000 0.08416 0.08568 -2.61830 D4 0.43107 0.00004 0.00000 0.08495 0.08557 0.51664 D5 3.12779 -0.00007 0.00000 0.00555 0.00530 3.13309 D6 -0.00809 -0.00024 0.00000 0.00516 0.00520 -0.00288 D7 2.32023 -0.00031 0.00000 -0.03202 -0.03217 2.28806 D8 -0.00674 -0.00008 0.00000 0.00468 0.00537 -0.00137 D9 3.14056 -0.00025 0.00000 0.00428 0.00527 -3.13735 D10 -0.81431 -0.00031 0.00000 -0.03290 -0.03210 -0.84641 D11 -0.61298 -0.00055 0.00000 -0.01949 -0.02057 -0.63355 D12 2.57133 0.00030 0.00000 -0.12617 -0.12669 2.44464 D13 -2.11814 -0.00032 0.00000 -0.14388 -0.14326 -2.26140 D14 0.15261 0.00003 0.00000 -0.12243 -0.12300 0.02961 D15 -1.04139 -0.00001 0.00000 -0.03380 -0.03343 -1.07483 D16 2.09491 0.00014 0.00000 -0.03342 -0.03334 2.06157 D17 0.33016 0.00023 0.00000 0.00216 0.00146 0.33162 D18 1.92501 0.00012 0.00000 -0.01661 -0.01620 1.90881 D19 -1.21126 -0.00004 0.00000 -0.01699 -0.01629 -1.22755 D20 -0.33222 0.00009 0.00000 0.00619 0.00683 -0.32539 D21 1.47228 0.00002 0.00000 -0.08233 -0.08222 1.39006 D22 -0.55840 0.00005 0.00000 -0.06649 -0.06621 -0.62461 D23 -2.54441 0.00009 0.00000 -0.06632 -0.06590 -2.61031 D24 -0.64030 0.00001 0.00000 -0.06664 -0.06738 -0.70768 D25 -2.67098 0.00004 0.00000 -0.05079 -0.05137 -2.72235 D26 1.62619 0.00007 0.00000 -0.05063 -0.05106 1.57513 D27 -2.40647 -0.00013 0.00000 -0.10020 -0.10029 -2.50676 D28 1.84603 -0.00010 0.00000 -0.08436 -0.08428 1.76175 D29 -0.13998 -0.00007 0.00000 -0.08419 -0.08397 -0.22395 D30 1.44045 -0.00012 0.00000 -0.04484 -0.04459 1.39586 D31 -2.71030 -0.00010 0.00000 -0.03589 -0.03561 -2.74591 D32 -0.80307 -0.00016 0.00000 -0.04775 -0.04744 -0.85051 D33 1.76664 -0.00003 0.00000 -0.05148 -0.05060 1.71604 D34 -1.60195 0.00033 0.00000 0.03483 0.03501 -1.56694 D35 1.53664 0.00029 0.00000 0.03557 0.03590 1.57254 D36 -0.93926 0.00036 0.00000 -0.00967 -0.00971 -0.94897 D37 -3.13839 0.00016 0.00000 -0.00022 -0.00048 -3.13887 D38 0.00828 -0.00003 0.00000 -0.00067 -0.00069 0.00759 D39 2.19912 0.00031 0.00000 -0.00887 -0.00875 2.19037 D40 -0.00001 0.00011 0.00000 0.00057 0.00048 0.00047 D41 -3.13652 -0.00008 0.00000 0.00012 0.00026 -3.13625 D42 -0.36550 0.00015 0.00000 0.03262 0.03337 -0.33213 D43 -2.55056 0.00009 0.00000 0.01140 0.01223 -2.53834 D44 0.59118 0.00000 0.00000 0.01092 0.01154 0.60272 D45 -0.99870 0.00032 0.00000 0.03733 0.03721 -0.96149 D46 3.09943 0.00025 0.00000 0.01611 0.01606 3.11549 D47 -0.04201 0.00017 0.00000 0.01563 0.01537 -0.02664 D48 2.14772 0.00014 0.00000 0.03693 0.03703 2.18475 D49 -0.03734 0.00007 0.00000 0.01570 0.01589 -0.02145 D50 3.10441 -0.00001 0.00000 0.01522 0.01520 3.11960 D51 0.16551 0.00001 0.00000 0.01803 0.01812 0.18363 D52 1.26484 -0.00008 0.00000 -0.01223 -0.01228 1.25256 D53 -1.87264 -0.00005 0.00000 -0.01123 -0.01118 -1.88381 D54 -1.10636 0.00029 0.00000 0.02987 0.03039 -1.07597 D55 -0.00703 0.00020 0.00000 -0.00039 -0.00001 -0.00704 D56 3.13868 0.00024 0.00000 0.00061 0.00109 3.13977 D57 2.03539 0.00020 0.00000 0.02937 0.02966 2.06506 D58 3.13473 0.00011 0.00000 -0.00090 -0.00074 3.13399 D59 -0.00275 0.00015 0.00000 0.00011 0.00036 -0.00239 D60 -0.26933 0.00002 0.00000 -0.01955 -0.01952 -0.28885 D61 -1.92926 0.00023 0.00000 -0.02871 -0.02810 -1.95736 D62 1.20848 0.00020 0.00000 -0.02965 -0.02913 1.17935 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.173510 0.001800 NO RMS Displacement 0.040280 0.001200 NO Predicted change in Energy=-4.409507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683173 -1.088386 1.354708 2 1 0 0.277730 -1.533678 1.645706 3 1 0 -1.393091 -1.775517 0.870334 4 6 0 -0.967181 0.190843 1.564589 5 1 0 -1.925971 0.635991 1.265640 6 1 0 -0.265624 0.887693 2.043502 7 6 0 -3.273551 -1.412605 -1.750406 8 1 0 -2.186374 -1.424814 -1.603467 9 1 0 -3.734161 -2.405729 -1.835557 10 6 0 -4.001654 -0.296754 -1.821048 11 1 0 -5.095070 -0.365806 -1.968226 12 6 0 -3.491689 1.055645 -1.727079 13 1 0 -4.257973 1.844448 -1.835916 14 6 0 -2.214428 1.387974 -1.526181 15 1 0 -1.412392 0.644773 -1.404200 16 1 0 -1.889153 2.434662 -1.465888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098317 0.000000 3 H 1.100341 1.857776 0.000000 4 C 1.327079 2.128464 2.128370 0.000000 5 H 2.127430 3.115801 2.501119 1.098547 0.000000 6 H 2.133934 2.513268 3.120928 1.098699 1.850723 7 C 4.056712 4.915266 3.245938 4.345064 3.887062 8 H 3.335205 4.079311 2.621446 3.759435 3.542103 9 H 4.606703 5.382837 3.633129 5.095033 4.705213 10 C 4.660947 5.644599 4.029253 4.572561 3.834855 11 H 5.570355 6.579621 4.873331 5.461695 4.637313 12 C 4.688502 5.682323 4.377916 4.237464 3.403520 13 H 5.617899 6.641237 5.351213 5.012699 4.064265 14 C 4.095928 4.980740 4.052845 3.541413 2.905676 15 H 3.338739 4.111458 3.321397 3.036111 2.718802 16 H 4.671405 5.488637 4.840415 3.881823 3.270752 6 7 8 9 10 6 H 0.000000 7 C 5.360293 0.000000 8 H 4.726240 1.097131 0.000000 9 H 6.158285 1.098047 1.847081 0.000000 10 C 5.504143 1.334259 2.148279 2.125920 0.000000 11 H 6.402247 2.112146 3.116899 2.455800 1.105435 12 C 4.965178 2.477980 2.805673 3.471551 1.448405 13 H 5.648372 3.403644 3.877322 4.282334 2.156541 14 C 4.097653 3.002543 2.813989 4.098473 2.473749 15 H 3.641530 2.795814 2.218545 3.857751 2.786488 16 H 4.164707 4.098655 3.873348 5.193274 3.471230 11 12 13 14 15 11 H 0.000000 12 C 2.156271 0.000000 13 H 2.367163 1.105100 0.000000 14 C 3.401359 1.334990 2.116690 0.000000 15 H 3.860247 2.143955 3.118161 1.100223 0.000000 16 H 4.286358 2.130266 2.469125 1.097723 1.853324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708625 -0.686841 0.079213 2 1 0 -3.610375 -0.951032 0.647851 3 1 0 -1.975566 -1.498037 -0.044620 4 6 0 -2.511345 0.527682 -0.417933 5 1 0 -1.605043 0.791919 -0.979717 6 1 0 -3.233593 1.346865 -0.297781 7 6 0 1.255668 -1.528084 0.262527 8 1 0 0.436854 -1.347184 0.969998 9 1 0 1.487463 -2.587985 0.093448 10 6 0 1.930004 -0.558194 -0.357821 11 1 0 2.742290 -0.820182 -1.060345 12 6 0 1.707094 0.864190 -0.199668 13 1 0 2.391510 1.504606 -0.785064 14 6 0 0.769902 1.418630 0.572644 15 1 0 0.058436 0.829638 1.170469 16 1 0 0.651839 2.507096 0.651992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4731045 1.5282990 1.2211192 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7312348306 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001999 0.000298 0.003444 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) = 0.752480568198E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260695 0.001580068 -0.000271136 2 1 -0.000650311 -0.000795981 -0.000107633 3 1 0.001315478 0.000204444 0.000633727 4 6 0.000366149 -0.001202768 -0.000181107 5 1 -0.000131923 0.000631303 -0.000170565 6 1 -0.000271957 -0.000486861 -0.000041284 7 6 -0.000269381 -0.001966475 0.000145785 8 1 0.000341263 0.000940988 0.000129061 9 1 -0.000053422 -0.000252252 -0.000000889 10 6 -0.000859333 0.000095404 -0.000436434 11 1 -0.000086608 0.000108205 -0.000012686 12 6 0.000372138 0.000334179 0.000095007 13 1 0.000145779 0.000099724 -0.000108671 14 6 0.001069299 -0.000266225 0.000379798 15 1 -0.001048350 0.001024927 -0.000010514 16 1 0.000021872 -0.000048680 -0.000042459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966475 RMS 0.000613555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305400 RMS 0.000281071 Search for a saddle point. Step number 98 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00632 -0.00022 0.00036 0.00171 0.01035 Eigenvalues --- 0.01333 0.01369 0.01496 0.01730 0.01783 Eigenvalues --- 0.01917 0.02111 0.02286 0.02350 0.02445 Eigenvalues --- 0.02813 0.03607 0.04065 0.04307 0.04937 Eigenvalues --- 0.05996 0.06125 0.07104 0.08406 0.08659 Eigenvalues --- 0.09362 0.09720 0.10761 0.24116 0.24449 Eigenvalues --- 0.25647 0.30423 0.33447 0.34787 0.35192 Eigenvalues --- 0.35534 0.36663 0.37217 0.43565 0.60641 Eigenvalues --- 0.71959 0.78180 Eigenvectors required to have negative eigenvalues: R5 R4 R9 R8 D32 1 0.43880 0.34976 0.32822 0.22628 -0.18720 D30 D10 D11 D18 R10 1 -0.17927 0.16146 -0.15919 0.15870 0.14059 RFO step: Lambda0=5.047079936D-05 Lambda=-2.70979701D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03461618 RMS(Int)= 0.00509626 Iteration 2 RMS(Cart)= 0.00464315 RMS(Int)= 0.00069861 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00069859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07552 -0.00015 0.00000 -0.00412 -0.00606 2.06946 R2 2.07934 -0.00084 0.00000 -0.00159 -0.00239 2.07696 R3 2.50782 -0.00099 0.00000 0.00140 0.00132 2.50914 R4 7.70878 -0.00020 0.00000 -0.25715 -0.25496 7.45382 R5 7.61418 0.00054 0.00000 0.03585 0.03446 7.64864 R6 2.07595 0.00029 0.00000 0.00157 0.00136 2.07731 R7 2.07624 -0.00046 0.00000 0.00122 0.00148 2.07772 R8 6.69230 -0.00009 0.00000 -0.02061 -0.02083 6.67147 R9 6.43172 -0.00016 0.00000 0.00896 0.00884 6.44056 R10 6.88149 -0.00002 0.00000 -0.02804 -0.02835 6.85315 R11 2.07328 0.00025 0.00000 0.00536 0.00731 2.08059 R12 2.07501 0.00025 0.00000 -0.00025 -0.00025 2.07475 R13 2.52138 0.00102 0.00000 0.00495 0.00624 2.52763 R14 2.08897 0.00008 0.00000 0.00001 0.00001 2.08898 R15 2.73709 0.00120 0.00000 -0.00154 -0.00191 2.73518 R16 2.08834 -0.00002 0.00000 0.00040 0.00040 2.08874 R17 2.52277 0.00022 0.00000 -0.00413 -0.00476 2.51801 R18 2.07912 -0.00131 0.00000 -0.00329 -0.00341 2.07571 R19 2.07440 -0.00004 0.00000 0.00009 0.00009 2.07449 A1 2.01298 -0.00034 0.00000 -0.00987 -0.01020 2.00278 A2 2.13666 0.00014 0.00000 0.00302 0.00254 2.13920 A3 2.13353 0.00020 0.00000 0.00687 0.00766 2.14119 A4 0.72224 0.00025 0.00000 -0.00069 -0.00098 0.72126 A5 2.07436 0.00004 0.00000 -0.01671 -0.01809 2.05626 A6 2.13453 0.00015 0.00000 -0.00064 -0.00110 2.13343 A7 2.14560 -0.00020 0.00000 -0.00144 -0.00116 2.14444 A8 1.83713 0.00011 0.00000 0.00408 0.00376 1.84089 A9 2.00304 0.00005 0.00000 0.00208 0.00226 2.00530 A10 0.82049 0.00005 0.00000 0.01234 0.01275 0.83324 A11 1.97242 0.00006 0.00000 -0.01353 -0.01370 1.95872 A12 2.33333 -0.00012 0.00000 -0.01969 -0.02019 2.31313 A13 0.85518 0.00004 0.00000 0.01746 0.01766 0.87284 A14 1.99984 0.00020 0.00000 0.00180 0.00051 2.00035 A15 2.16174 -0.00052 0.00000 -0.00301 -0.00045 2.16129 A16 2.12161 0.00032 0.00000 0.00121 -0.00007 2.12154 A17 2.35398 -0.00018 0.00000 0.11356 0.11454 2.46852 A18 0.80156 0.00030 0.00000 -0.04031 -0.03987 0.76169 A19 2.35516 0.00016 0.00000 0.05690 0.05591 2.41107 A20 1.64226 -0.00031 0.00000 -0.00727 -0.00668 1.63557 A21 2.08814 -0.00010 0.00000 0.00457 0.00666 2.09480 A22 2.19605 0.00005 0.00000 -0.00084 -0.00205 2.19401 A23 1.99898 0.00005 0.00000 -0.00373 -0.00461 1.99437 A24 1.67487 0.00000 0.00000 0.01754 0.01690 1.69177 A25 2.08701 -0.00004 0.00000 -0.01481 -0.01483 2.07218 A26 0.99826 0.00002 0.00000 -0.00269 -0.00238 0.99588 A27 1.99978 0.00009 0.00000 0.00031 0.00090 2.00068 A28 2.18837 0.00010 0.00000 0.00446 0.00367 2.19205 A29 2.09503 -0.00019 0.00000 -0.00477 -0.00457 2.09046 A30 1.96508 -0.00006 0.00000 0.00446 0.00418 1.96926 A31 0.94980 -0.00004 0.00000 0.01215 0.01233 0.96213 A32 1.74165 0.00005 0.00000 -0.01275 -0.01272 1.72893 A33 2.14835 -0.00012 0.00000 -0.00073 -0.00115 2.14721 A34 2.12838 0.00012 0.00000 -0.00078 -0.00054 2.12784 A35 2.00644 0.00001 0.00000 0.00153 0.00169 2.00814 A36 1.86447 0.00025 0.00000 -0.00720 -0.00725 1.85722 D1 0.83142 -0.00017 0.00000 0.01107 0.01023 0.84164 D2 -2.30351 -0.00030 0.00000 0.00886 0.00843 -2.29508 D3 -2.61830 -0.00006 0.00000 0.03824 0.03891 -2.57939 D4 0.51664 0.00007 0.00000 0.04044 0.04069 0.55733 D5 3.13309 0.00006 0.00000 -0.00420 -0.00484 3.12825 D6 -0.00288 -0.00005 0.00000 -0.00428 -0.00497 -0.00785 D7 2.28806 -0.00003 0.00000 -0.02158 -0.02256 2.26550 D8 -0.00137 -0.00007 0.00000 -0.00650 -0.00671 -0.00809 D9 -3.13735 -0.00019 0.00000 -0.00658 -0.00684 3.13899 D10 -0.84641 -0.00017 0.00000 -0.02388 -0.02443 -0.87084 D11 -0.63355 -0.00069 0.00000 -0.01944 -0.02023 -0.65378 D12 2.44464 0.00027 0.00000 -0.00943 -0.00792 2.43672 D13 -2.26140 0.00025 0.00000 -0.09632 -0.09832 -2.35971 D14 0.02961 0.00004 0.00000 -0.05758 -0.05746 -0.02785 D15 -1.07483 0.00003 0.00000 -0.01892 -0.01913 -1.09396 D16 2.06157 0.00014 0.00000 -0.01885 -0.01902 2.04256 D17 0.33162 0.00008 0.00000 -0.00198 -0.00210 0.32952 D18 1.90881 0.00026 0.00000 -0.01129 -0.01141 1.89740 D19 -1.22755 0.00015 0.00000 -0.01135 -0.01152 -1.23907 D20 -0.32539 0.00023 0.00000 -0.00064 -0.00051 -0.32590 D21 1.39006 -0.00007 0.00000 -0.02279 -0.02309 1.36697 D22 -0.62461 0.00005 0.00000 -0.02070 -0.02082 -0.64543 D23 -2.61031 0.00007 0.00000 -0.03005 -0.03016 -2.64047 D24 -0.70768 -0.00017 0.00000 -0.01535 -0.01545 -0.72314 D25 -2.72235 -0.00005 0.00000 -0.01326 -0.01319 -2.73554 D26 1.57513 -0.00003 0.00000 -0.02261 -0.02252 1.55261 D27 -2.50676 -0.00020 0.00000 -0.03255 -0.03279 -2.53955 D28 1.76175 -0.00008 0.00000 -0.03046 -0.03052 1.73124 D29 -0.22395 -0.00006 0.00000 -0.03980 -0.03985 -0.26380 D30 1.39586 -0.00006 0.00000 -0.01329 -0.01377 1.38209 D31 -2.74591 0.00003 0.00000 -0.00714 -0.00753 -2.75344 D32 -0.85051 -0.00018 0.00000 -0.00688 -0.00679 -0.85730 D33 1.71604 0.00006 0.00000 -0.02711 -0.02713 1.68891 D34 -1.56694 0.00014 0.00000 0.02224 0.02311 -1.54382 D35 1.57254 0.00019 0.00000 0.01954 0.02034 1.59288 D36 -0.94897 0.00018 0.00000 0.07972 0.08065 -0.86832 D37 -3.13887 -0.00011 0.00000 0.00446 0.00458 -3.13429 D38 0.00759 -0.00009 0.00000 0.00277 0.00276 0.01036 D39 2.19037 0.00023 0.00000 0.07683 0.07769 2.26806 D40 0.00047 -0.00007 0.00000 0.00157 0.00162 0.00209 D41 -3.13625 -0.00005 0.00000 -0.00012 -0.00019 -3.13645 D42 -0.33213 -0.00001 0.00000 0.01502 0.01524 -0.31689 D43 -2.53834 0.00000 0.00000 0.02125 0.02159 -2.51674 D44 0.60272 -0.00002 0.00000 0.02393 0.02431 0.62703 D45 -0.96149 -0.00006 0.00000 0.08333 0.08310 -0.87839 D46 3.11549 -0.00005 0.00000 0.08956 0.08945 -3.07824 D47 -0.02664 -0.00007 0.00000 0.09224 0.09217 0.06553 D48 2.18475 -0.00004 0.00000 0.08170 0.08135 2.26610 D49 -0.02145 -0.00003 0.00000 0.08793 0.08770 0.06625 D50 3.11960 -0.00005 0.00000 0.09061 0.09041 -3.07317 D51 0.18363 0.00007 0.00000 0.00567 0.00572 0.18936 D52 1.25256 -0.00002 0.00000 0.02245 0.02252 1.27508 D53 -1.88381 -0.00003 0.00000 0.02038 0.02044 -1.86338 D54 -1.07597 0.00014 0.00000 -0.01446 -0.01444 -1.09041 D55 -0.00704 0.00005 0.00000 0.00232 0.00236 -0.00468 D56 3.13977 0.00004 0.00000 0.00025 0.00028 3.14004 D57 2.06506 0.00012 0.00000 -0.01165 -0.01159 2.05347 D58 3.13399 0.00003 0.00000 0.00514 0.00520 3.13919 D59 -0.00239 0.00002 0.00000 0.00306 0.00312 0.00073 D60 -0.28885 0.00004 0.00000 -0.00419 -0.00413 -0.29299 D61 -1.95736 0.00007 0.00000 -0.01785 -0.01769 -1.97505 D62 1.17935 0.00008 0.00000 -0.01592 -0.01574 1.16361 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.255470 0.001800 NO RMS Displacement 0.036440 0.001200 NO Predicted change in Energy=-7.743221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687838 -1.094253 1.339381 2 1 0 0.275765 -1.543590 1.601743 3 1 0 -1.410411 -1.787169 0.885808 4 6 0 -0.958671 0.188743 1.548108 5 1 0 -1.923512 0.636932 1.271350 6 1 0 -0.239064 0.884032 2.003743 7 6 0 -3.272229 -1.413279 -1.708319 8 1 0 -2.197745 -1.421328 -1.468278 9 1 0 -3.722620 -2.407988 -1.822839 10 6 0 -3.995560 -0.296987 -1.848878 11 1 0 -5.073728 -0.362467 -2.083972 12 6 0 -3.494992 1.055323 -1.723847 13 1 0 -4.266077 1.842112 -1.813895 14 6 0 -2.223089 1.395692 -1.519166 15 1 0 -1.414736 0.658701 -1.419519 16 1 0 -1.909247 2.444265 -1.434908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095111 0.000000 3 H 1.099078 1.847994 0.000000 4 C 1.327779 2.127836 2.132356 0.000000 5 H 2.128032 3.114587 2.507625 1.099266 0.000000 6 H 2.134569 2.513961 3.123643 1.099483 1.853327 7 C 4.008657 4.854045 3.214912 4.303876 3.860160 8 H 3.204644 3.944392 2.509075 3.636787 3.437615 9 H 4.575526 5.334981 3.615038 5.074023 4.699184 10 C 4.662795 5.630722 4.047487 4.582374 3.860235 11 H 5.611674 6.602774 4.926385 5.516297 4.709655 12 C 4.678051 5.659727 4.385834 4.229607 3.408197 13 H 5.600819 6.614974 5.349290 4.997562 4.056945 14 C 4.090001 4.962230 4.071235 3.530389 2.907308 15 H 3.348546 4.103158 3.361076 3.039024 2.738632 16 H 4.659359 5.467953 4.851762 3.858673 3.254303 6 7 8 9 10 6 H 0.000000 7 C 5.315744 0.000000 8 H 4.605002 1.101000 0.000000 9 H 6.133130 1.097912 1.850528 0.000000 10 C 5.508972 1.337562 2.154330 2.128731 0.000000 11 H 6.452686 2.119132 3.125947 2.465327 1.105442 12 C 4.952307 2.478681 2.807484 3.472194 1.447392 13 H 5.631085 3.405356 3.879108 4.284714 2.156420 14 C 4.075420 3.004462 2.817593 4.099852 2.472959 15 H 3.626528 2.797640 2.223061 3.859219 2.785380 16 H 4.128942 4.100380 3.876487 5.194532 3.469659 11 12 13 14 15 11 H 0.000000 12 C 2.152261 0.000000 13 H 2.363348 1.105313 0.000000 14 C 3.396509 1.332472 2.111860 0.000000 15 H 3.856489 2.139484 3.112256 1.098417 0.000000 16 H 4.279365 2.127729 2.461882 1.097771 1.852840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698810 -0.681817 0.076810 2 1 0 -3.584940 -0.945089 0.663948 3 1 0 -1.984239 -1.503623 -0.071495 4 6 0 -2.501543 0.536793 -0.412139 5 1 0 -1.604037 0.798363 -0.990456 6 1 0 -3.215390 1.360452 -0.267670 7 6 0 1.215091 -1.532094 0.243371 8 1 0 0.333733 -1.342042 0.875265 9 1 0 1.457990 -2.593795 0.104802 10 6 0 1.945106 -0.566883 -0.326295 11 1 0 2.815097 -0.829794 -0.955577 12 6 0 1.710667 0.855778 -0.199727 13 1 0 2.389029 1.489590 -0.799579 14 6 0 0.774567 1.422960 0.560210 15 1 0 0.071554 0.845026 1.175259 16 1 0 0.650739 2.512489 0.612118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4975768 1.5400293 1.2245867 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8482181214 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000807 0.001284 0.002256 Ang= 0.31 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) = 0.752523522929E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311272 0.003139309 -0.000155864 2 1 0.001626123 -0.001245632 0.000802943 3 1 0.000126163 0.000402036 -0.000035298 4 6 0.000262191 -0.002106142 -0.000427099 5 1 0.000371315 0.000491008 0.000137266 6 1 -0.000697321 -0.000765853 -0.000444190 7 6 -0.000991811 0.001759530 0.000148466 8 1 -0.002306085 0.001153051 -0.000457572 9 1 -0.000005077 -0.000074493 0.000013035 10 6 0.001715176 -0.003991604 -0.000174681 11 1 0.000185406 -0.000742504 0.000036743 12 6 -0.002779942 0.000735394 -0.000218117 13 1 -0.000267114 -0.000041451 -0.000141319 14 6 0.003745963 0.000966777 0.000759639 15 1 0.000106977 0.000319642 0.000204058 16 1 0.000219308 0.000000931 -0.000048012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991604 RMS 0.001271392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372086 RMS 0.000613321 Search for a saddle point. Step number 99 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00607 -0.00022 0.00047 0.00173 0.01035 Eigenvalues --- 0.01328 0.01365 0.01488 0.01725 0.01786 Eigenvalues --- 0.01917 0.02108 0.02281 0.02350 0.02457 Eigenvalues --- 0.02821 0.03550 0.04005 0.04313 0.04935 Eigenvalues --- 0.05937 0.06077 0.07006 0.08380 0.08603 Eigenvalues --- 0.09253 0.09728 0.10714 0.23803 0.24697 Eigenvalues --- 0.25719 0.30460 0.33461 0.34782 0.35205 Eigenvalues --- 0.35537 0.36665 0.37211 0.43621 0.60703 Eigenvalues --- 0.71755 0.78118 Eigenvectors required to have negative eigenvalues: R5 R9 R4 R8 D32 1 0.44393 0.33130 0.29629 0.22315 -0.18973 D30 D11 D18 D10 D21 1 -0.18412 -0.17368 0.15581 0.15458 -0.14989 RFO step: Lambda0=5.290418300D-05 Lambda=-2.44119088D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.03354850 RMS(Int)= 0.00339412 Iteration 2 RMS(Cart)= 0.00297694 RMS(Int)= 0.00040513 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00040512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06946 0.00092 0.00000 0.00523 0.00481 2.07427 R2 2.07696 -0.00053 0.00000 0.00156 0.00146 2.07842 R3 2.50914 -0.00225 0.00000 -0.00075 -0.00065 2.50849 R4 7.45382 0.00135 0.00000 -0.23731 -0.23693 7.21689 R5 7.64864 -0.00061 0.00000 -0.05727 -0.05716 7.59148 R6 2.07731 0.00029 0.00000 -0.00015 -0.00002 2.07729 R7 2.07772 -0.00062 0.00000 -0.00060 -0.00015 2.07757 R8 6.67147 -0.00045 0.00000 -0.04454 -0.04484 6.62663 R9 6.44056 0.00050 0.00000 0.02521 0.02541 6.46597 R10 6.85315 -0.00060 0.00000 -0.12490 -0.12538 6.72776 R11 2.08059 -0.00115 0.00000 -0.00521 -0.00468 2.07591 R12 2.07475 0.00007 0.00000 0.00076 0.00076 2.07551 R13 2.52763 -0.00335 0.00000 -0.00575 -0.00557 2.52206 R14 2.08898 -0.00014 0.00000 0.00025 0.00025 2.08923 R15 2.73518 0.00194 0.00000 0.00104 0.00084 2.73602 R16 2.08874 0.00017 0.00000 -0.00041 -0.00041 2.08833 R17 2.51801 0.00337 0.00000 0.00354 0.00307 2.52108 R18 2.07571 -0.00036 0.00000 0.00269 0.00274 2.07845 R19 2.07449 0.00006 0.00000 -0.00016 -0.00016 2.07433 A1 2.00278 -0.00040 0.00000 0.00459 0.00565 2.00843 A2 2.13920 0.00004 0.00000 -0.00091 -0.00179 2.13742 A3 2.14119 0.00036 0.00000 -0.00368 -0.00386 2.13733 A4 0.72126 -0.00020 0.00000 0.02000 0.01997 0.74123 A5 2.05626 0.00026 0.00000 -0.00687 -0.00877 2.04749 A6 2.13343 0.00001 0.00000 -0.00089 -0.00145 2.13198 A7 2.14444 -0.00009 0.00000 0.00057 0.00036 2.14480 A8 1.84089 0.00007 0.00000 0.00471 0.00443 1.84531 A9 2.00530 0.00008 0.00000 0.00032 0.00109 2.00639 A10 0.83324 0.00025 0.00000 0.02727 0.02753 0.86076 A11 1.95872 -0.00010 0.00000 -0.02799 -0.02797 1.93075 A12 2.31313 0.00005 0.00000 -0.04344 -0.04379 2.26935 A13 0.87284 0.00017 0.00000 0.03450 0.03455 0.90739 A14 2.00035 -0.00016 0.00000 -0.00302 -0.00365 1.99669 A15 2.16129 0.00025 0.00000 0.00487 0.00613 2.16742 A16 2.12154 -0.00009 0.00000 -0.00184 -0.00247 2.11906 A17 2.46852 0.00066 0.00000 0.06897 0.06917 2.53769 A18 0.76169 -0.00010 0.00000 -0.02072 -0.01990 0.74179 A19 2.41107 -0.00020 0.00000 0.01190 0.01141 2.42249 A20 1.63557 -0.00014 0.00000 0.00652 0.00617 1.64175 A21 2.09480 -0.00042 0.00000 -0.00514 -0.00505 2.08976 A22 2.19401 -0.00010 0.00000 0.00272 0.00261 2.19662 A23 1.99437 0.00052 0.00000 0.00242 0.00244 1.99681 A24 1.69177 -0.00032 0.00000 0.00990 0.00949 1.70127 A25 2.07218 0.00021 0.00000 -0.00406 -0.00396 2.06822 A26 0.99588 0.00002 0.00000 -0.00582 -0.00569 0.99019 A27 2.00068 0.00010 0.00000 -0.00002 0.00023 2.00091 A28 2.19205 -0.00028 0.00000 -0.00252 -0.00292 2.18912 A29 2.09046 0.00018 0.00000 0.00254 0.00268 2.09315 A30 1.96926 -0.00048 0.00000 0.00589 0.00546 1.97472 A31 0.96213 0.00017 0.00000 -0.00550 -0.00521 0.95692 A32 1.72893 0.00018 0.00000 -0.00305 -0.00292 1.72601 A33 2.14721 -0.00023 0.00000 -0.00068 -0.00096 2.14624 A34 2.12784 0.00021 0.00000 0.00207 0.00222 2.13006 A35 2.00814 0.00003 0.00000 -0.00139 -0.00126 2.00687 A36 1.85722 -0.00012 0.00000 0.01644 0.01656 1.87378 D1 0.84164 -0.00037 0.00000 0.03808 0.03686 0.87851 D2 -2.29508 -0.00029 0.00000 0.03768 0.03690 -2.25818 D3 -2.57939 0.00012 0.00000 0.06714 0.06781 -2.51158 D4 0.55733 0.00003 0.00000 0.06756 0.06778 0.62511 D5 3.12825 -0.00018 0.00000 0.00318 0.00287 3.13112 D6 -0.00785 -0.00036 0.00000 0.00397 0.00375 -0.00411 D7 2.26550 -0.00052 0.00000 -0.03236 -0.03277 2.23273 D8 -0.00809 -0.00008 0.00000 0.00271 0.00288 -0.00520 D9 3.13899 -0.00026 0.00000 0.00351 0.00376 -3.14043 D10 -0.87084 -0.00042 0.00000 -0.03283 -0.03276 -0.90359 D11 -0.65378 -0.00061 0.00000 -0.02190 -0.02272 -0.67650 D12 2.43672 0.00025 0.00000 -0.07889 -0.07876 2.35796 D13 -2.35971 -0.00043 0.00000 -0.12727 -0.12707 -2.48679 D14 -0.02785 0.00010 0.00000 -0.09851 -0.09848 -0.12633 D15 -1.09396 0.00017 0.00000 -0.02909 -0.02882 -1.12277 D16 2.04256 0.00033 0.00000 -0.02982 -0.02963 2.01292 D17 0.32952 0.00046 0.00000 0.00021 0.00012 0.32964 D18 1.89740 -0.00006 0.00000 -0.02262 -0.02238 1.87503 D19 -1.23907 -0.00023 0.00000 -0.02187 -0.02155 -1.26062 D20 -0.32590 0.00003 0.00000 0.00097 0.00121 -0.32470 D21 1.36697 0.00005 0.00000 -0.05098 -0.05094 1.31602 D22 -0.64543 0.00004 0.00000 -0.04603 -0.04590 -0.69133 D23 -2.64047 0.00015 0.00000 -0.04721 -0.04713 -2.68760 D24 -0.72314 0.00015 0.00000 -0.04011 -0.04028 -0.76342 D25 -2.73554 0.00013 0.00000 -0.03516 -0.03524 -2.77078 D26 1.55261 0.00025 0.00000 -0.03634 -0.03647 1.51614 D27 -2.53955 -0.00010 0.00000 -0.06918 -0.06911 -2.60866 D28 1.73124 -0.00011 0.00000 -0.06423 -0.06406 1.66717 D29 -0.26380 0.00001 0.00000 -0.06540 -0.06530 -0.32910 D30 1.38209 -0.00030 0.00000 -0.03264 -0.03276 1.34934 D31 -2.75344 -0.00031 0.00000 -0.02744 -0.02751 -2.78095 D32 -0.85730 -0.00017 0.00000 -0.02435 -0.02419 -0.88149 D33 1.68891 -0.00011 0.00000 -0.04595 -0.04564 1.64327 D34 -1.54382 0.00058 0.00000 0.02678 0.02696 -1.51687 D35 1.59288 0.00054 0.00000 0.02758 0.02790 1.62078 D36 -0.86832 0.00036 0.00000 0.02469 0.02469 -0.84363 D37 -3.13429 0.00026 0.00000 0.00032 0.00009 -3.13419 D38 0.01036 0.00005 0.00000 -0.00291 -0.00296 0.00739 D39 2.26806 0.00031 0.00000 0.02555 0.02570 2.29376 D40 0.00209 0.00021 0.00000 0.00117 0.00110 0.00319 D41 -3.13645 0.00000 0.00000 -0.00206 -0.00196 -3.13841 D42 -0.31689 0.00013 0.00000 0.02524 0.02586 -0.29104 D43 -2.51674 0.00005 0.00000 0.02364 0.02425 -2.49249 D44 0.62703 0.00000 0.00000 0.02657 0.02712 0.65415 D45 -0.87839 0.00036 0.00000 0.05303 0.05298 -0.82542 D46 -3.07824 0.00028 0.00000 0.05143 0.05137 -3.02687 D47 0.06553 0.00023 0.00000 0.05436 0.05424 0.11977 D48 2.26610 0.00016 0.00000 0.04998 0.05007 2.31617 D49 0.06625 0.00008 0.00000 0.04838 0.04847 0.11471 D50 -3.07317 0.00003 0.00000 0.05131 0.05133 -3.02183 D51 0.18936 0.00002 0.00000 0.01342 0.01349 0.20284 D52 1.27508 -0.00006 0.00000 0.00975 0.00989 1.28497 D53 -1.86338 0.00004 0.00000 0.01067 0.01081 -1.85257 D54 -1.09041 0.00025 0.00000 0.00161 0.00182 -1.08859 D55 -0.00468 0.00017 0.00000 -0.00206 -0.00178 -0.00646 D56 3.14004 0.00027 0.00000 -0.00113 -0.00087 3.13918 D57 2.05347 0.00019 0.00000 0.00469 0.00483 2.05829 D58 3.13919 0.00011 0.00000 0.00102 0.00123 3.14042 D59 0.00073 0.00022 0.00000 0.00194 0.00214 0.00288 D60 -0.29299 0.00006 0.00000 -0.01346 -0.01318 -0.30616 D61 -1.97505 0.00047 0.00000 -0.01866 -0.01816 -1.99321 D62 1.16361 0.00037 0.00000 -0.01952 -0.01901 1.14460 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.161556 0.001800 NO RMS Displacement 0.034933 0.001200 NO Predicted change in Energy=-6.816822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717392 -1.101753 1.322860 2 1 0 0.251178 -1.567943 1.545095 3 1 0 -1.479827 -1.782192 0.916198 4 6 0 -0.949667 0.189541 1.524585 5 1 0 -1.918681 0.653089 1.291143 6 1 0 -0.192552 0.876137 1.929621 7 6 0 -3.254345 -1.410763 -1.677438 8 1 0 -2.196088 -1.415373 -1.382786 9 1 0 -3.692728 -2.408996 -1.810279 10 6 0 -3.976497 -0.303695 -1.862089 11 1 0 -5.040240 -0.384923 -2.152173 12 6 0 -3.497819 1.055062 -1.717574 13 1 0 -4.280247 1.830789 -1.802960 14 6 0 -2.229608 1.409565 -1.503610 15 1 0 -1.411909 0.680035 -1.409478 16 1 0 -1.927332 2.460159 -1.404605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097657 0.000000 3 H 1.099853 1.854128 0.000000 4 C 1.327436 2.128662 2.130477 0.000000 5 H 2.126869 3.115408 2.502752 1.099255 0.000000 6 H 2.134400 2.513620 3.122629 1.099404 1.853895 7 C 3.941244 4.764254 3.164462 4.257401 3.854343 8 H 3.099260 3.819015 2.435757 3.547128 3.391959 9 H 4.514207 5.245979 3.567000 5.039652 4.705574 10 C 4.626290 5.574986 4.017237 4.568867 3.884960 11 H 5.592559 6.562655 4.903448 5.530041 4.762145 12 C 4.650469 5.619622 4.365668 4.213526 3.421643 13 H 5.573552 6.579868 5.318816 4.985881 4.066626 14 C 4.072155 4.930969 4.074917 3.506661 2.911971 15 H 3.335085 4.068018 3.387616 3.010478 2.747890 16 H 4.646530 5.447224 4.856329 3.832974 3.245403 6 7 8 9 10 6 H 0.000000 7 C 5.255032 0.000000 8 H 4.498578 1.098522 0.000000 9 H 6.085242 1.098315 1.846610 0.000000 10 C 5.485189 1.334616 2.153002 2.124971 0.000000 11 H 6.461531 2.113561 3.121376 2.455515 1.105575 12 C 4.925326 2.478141 2.812408 3.470775 1.447839 13 H 5.617185 3.402336 3.880442 4.280304 2.156799 14 C 4.027557 3.005753 2.827719 4.100753 2.472931 15 H 3.560178 2.799609 2.237495 3.860685 2.783826 16 H 4.078683 4.101151 3.884901 5.195177 3.470915 11 12 13 14 15 11 H 0.000000 12 C 2.154413 0.000000 13 H 2.368315 1.105096 0.000000 14 C 3.397128 1.334096 2.114749 0.000000 15 H 3.853637 2.141632 3.115514 1.099866 0.000000 16 H 4.282936 2.130417 2.467995 1.097689 1.853248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670865 -0.683842 0.063027 2 1 0 -3.534801 -0.959388 0.681525 3 1 0 -1.966672 -1.502609 -0.145320 4 6 0 -2.486442 0.548352 -0.394980 5 1 0 -1.614254 0.820919 -1.006009 6 1 0 -3.185079 1.372157 -0.190184 7 6 0 1.174279 -1.530847 0.238673 8 1 0 0.263225 -1.334423 0.820178 9 1 0 1.418146 -2.595499 0.123175 10 6 0 1.940012 -0.579451 -0.299563 11 1 0 2.839102 -0.861120 -0.878006 12 6 0 1.712170 0.847208 -0.204851 13 1 0 2.396536 1.464611 -0.814518 14 6 0 0.774829 1.432723 0.542395 15 1 0 0.067457 0.867393 1.166681 16 1 0 0.652444 2.523102 0.574274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5073984 1.5662093 1.2365649 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0670879197 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_1_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001298 0.000725 0.002022 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752426477255E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187066 0.002049408 -0.000028254 2 1 -0.000098119 -0.000795150 0.000179698 3 1 0.000881858 0.000302573 0.000311530 4 6 0.000160569 -0.001619778 -0.000370174 5 1 0.000442506 0.000656615 0.000107912 6 1 -0.000788303 -0.000707143 -0.000282854 7 6 -0.000231054 -0.002002530 0.000053430 8 1 -0.000584078 0.001531041 -0.000017793 9 1 -0.000022624 -0.000210022 0.000013556 10 6 -0.000390798 -0.000632765 -0.000425926 11 1 0.000006159 -0.000151210 0.000013546 12 6 -0.000527035 0.000859812 -0.000033826 13 1 -0.000103298 0.000029392 -0.000091144 14 6 0.002175186 -0.000141579 0.000607948 15 1 -0.000714660 0.000858714 0.000078124 16 1 -0.000019243 -0.000027377 -0.000115775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175186 RMS 0.000728656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635770 RMS 0.000325094 Search for a saddle point. Step number 100 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00573 0.00002 0.00038 0.00176 0.01040 Eigenvalues --- 0.01327 0.01351 0.01492 0.01721 0.01793 Eigenvalues --- 0.01918 0.02112 0.02281 0.02348 0.02473 Eigenvalues --- 0.02833 0.03505 0.04000 0.04310 0.04962 Eigenvalues --- 0.05933 0.06081 0.06980 0.08373 0.08584 Eigenvalues --- 0.09223 0.09776 0.10699 0.23761 0.24990 Eigenvalues --- 0.25991 0.30563 0.33515 0.34778 0.35215 Eigenvalues --- 0.35541 0.36664 0.37207 0.43709 0.60749 Eigenvalues --- 0.71646 0.78138 Eigenvectors required to have negative eigenvalues: R5 R9 R4 R8 D32 1 0.42706 0.34381 0.23010 0.21291 -0.19533 D30 D11 D21 D24 D48 1 -0.19218 -0.18570 -0.16996 -0.16682 0.15753 RFO step: Lambda0=6.533828516D-05 Lambda=-9.53978923D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03093511 RMS(Int)= 0.00080351 Iteration 2 RMS(Cart)= 0.00073943 RMS(Int)= 0.00032680 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00032680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07427 -0.00007 0.00000 0.00084 0.00091 2.07518 R2 2.07842 -0.00063 0.00000 0.00103 0.00122 2.07964 R3 2.50849 -0.00159 0.00000 -0.00007 -0.00001 2.50848 R4 7.21689 0.00033 0.00000 0.16018 0.16003 7.37692 R5 7.59148 0.00020 0.00000 0.00605 0.00653 7.59801 R6 2.07729 0.00000 0.00000 -0.00012 -0.00016 2.07713 R7 2.07757 -0.00081 0.00000 -0.00098 -0.00096 2.07662 R8 6.62663 -0.00025 0.00000 -0.01541 -0.01576 6.61087 R9 6.46597 0.00018 0.00000 -0.09409 -0.09422 6.37175 R10 6.72776 -0.00031 0.00000 0.09133 0.09137 6.81913 R11 2.07591 -0.00023 0.00000 -0.00172 -0.00170 2.07420 R12 2.07551 0.00020 0.00000 -0.00032 -0.00032 2.07520 R13 2.52206 0.00042 0.00000 -0.00030 -0.00044 2.52162 R14 2.08923 0.00000 0.00000 -0.00023 -0.00023 2.08900 R15 2.73602 0.00164 0.00000 0.00060 0.00048 2.73650 R16 2.08833 0.00010 0.00000 0.00003 0.00003 2.08836 R17 2.52108 0.00120 0.00000 -0.00028 -0.00031 2.52076 R18 2.07845 -0.00109 0.00000 -0.00116 -0.00095 2.07749 R19 2.07433 -0.00004 0.00000 0.00004 0.00004 2.07437 A1 2.00843 -0.00017 0.00000 -0.00619 -0.00499 2.00343 A2 2.13742 0.00000 0.00000 0.00326 0.00243 2.13985 A3 2.13733 0.00017 0.00000 0.00295 0.00257 2.13990 A4 0.74123 0.00011 0.00000 -0.02597 -0.02591 0.71533 A5 2.04749 0.00016 0.00000 0.00516 0.00361 2.05110 A6 2.13198 0.00021 0.00000 0.00254 0.00235 2.13433 A7 2.14480 -0.00019 0.00000 -0.00018 -0.00024 2.14456 A8 1.84531 0.00015 0.00000 -0.00393 -0.00428 1.84103 A9 2.00639 -0.00002 0.00000 -0.00236 -0.00210 2.00429 A10 0.86076 0.00011 0.00000 -0.01737 -0.01716 0.84360 A11 1.93075 -0.00002 0.00000 0.01984 0.01995 1.95070 A12 2.26935 -0.00003 0.00000 0.03674 0.03653 2.30588 A13 0.90739 0.00013 0.00000 -0.02844 -0.02862 0.87878 A14 1.99669 0.00018 0.00000 0.00478 0.00440 2.00109 A15 2.16742 -0.00051 0.00000 -0.00925 -0.00850 2.15892 A16 2.11906 0.00033 0.00000 0.00447 0.00410 2.12316 A17 2.53769 0.00000 0.00000 -0.04261 -0.04291 2.49479 A18 0.74179 0.00028 0.00000 0.01185 0.01260 0.75439 A19 2.42249 0.00007 0.00000 0.00032 0.00022 2.42271 A20 1.64175 -0.00033 0.00000 -0.00933 -0.00981 1.63194 A21 2.08976 -0.00024 0.00000 0.00261 0.00238 2.09213 A22 2.19662 0.00002 0.00000 -0.00178 -0.00166 2.19496 A23 1.99681 0.00023 0.00000 -0.00083 -0.00072 1.99609 A24 1.70127 -0.00009 0.00000 -0.00398 -0.00433 1.69694 A25 2.06822 0.00004 0.00000 -0.00982 -0.00972 2.05850 A26 0.99019 0.00001 0.00000 0.01583 0.01587 1.00606 A27 2.00091 0.00004 0.00000 -0.00076 -0.00064 2.00026 A28 2.18912 -0.00004 0.00000 0.00187 0.00153 2.19066 A29 2.09315 0.00000 0.00000 -0.00112 -0.00090 2.09225 A30 1.97472 -0.00020 0.00000 -0.01550 -0.01597 1.95874 A31 0.95692 0.00008 0.00000 0.02381 0.02404 0.98096 A32 1.72601 0.00012 0.00000 -0.00196 -0.00188 1.72413 A33 2.14624 -0.00012 0.00000 0.00117 0.00112 2.14736 A34 2.13006 0.00005 0.00000 -0.00155 -0.00146 2.12860 A35 2.00687 0.00007 0.00000 0.00038 0.00034 2.00722 A36 1.87378 0.00008 0.00000 -0.03959 -0.03943 1.83435 D1 0.87851 -0.00023 0.00000 -0.03925 -0.04025 0.83825 D2 -2.25818 -0.00029 0.00000 -0.04337 -0.04395 -2.30213 D3 -2.51158 0.00001 0.00000 -0.06657 -0.06605 -2.57763 D4 0.62511 0.00007 0.00000 -0.06246 -0.06235 0.56275 D5 3.13112 -0.00001 0.00000 0.00224 0.00199 3.13311 D6 -0.00411 -0.00016 0.00000 0.00058 0.00050 -0.00360 D7 2.23273 -0.00020 0.00000 0.02553 0.02531 2.25804 D8 -0.00520 -0.00007 0.00000 -0.00215 -0.00197 -0.00718 D9 -3.14043 -0.00022 0.00000 -0.00381 -0.00346 3.13930 D10 -0.90359 -0.00026 0.00000 0.02114 0.02135 -0.88224 D11 -0.67650 -0.00072 0.00000 0.02291 0.02217 -0.65434 D12 2.35796 0.00031 0.00000 0.08804 0.08795 2.44591 D13 -2.48679 0.00009 0.00000 0.10815 0.10849 -2.37830 D14 -0.12633 0.00008 0.00000 0.09111 0.09092 -0.03541 D15 -1.12277 0.00009 0.00000 0.01968 0.01975 -1.10302 D16 2.01292 0.00023 0.00000 0.02123 0.02113 2.03406 D17 0.32964 0.00020 0.00000 -0.00141 -0.00190 0.32774 D18 1.87503 0.00021 0.00000 0.00879 0.00893 1.88395 D19 -1.26062 0.00006 0.00000 0.00722 0.00753 -1.25309 D20 -0.32470 0.00018 0.00000 -0.00638 -0.00605 -0.33075 D21 1.31602 0.00008 0.00000 0.06298 0.06292 1.37894 D22 -0.69133 0.00010 0.00000 0.04917 0.04929 -0.64204 D23 -2.68760 0.00011 0.00000 0.05083 0.05095 -2.63665 D24 -0.76342 -0.00006 0.00000 0.05363 0.05318 -0.71024 D25 -2.77078 -0.00004 0.00000 0.03982 0.03956 -2.73122 D26 1.51614 -0.00003 0.00000 0.04148 0.04122 1.55736 D27 -2.60866 -0.00006 0.00000 0.07495 0.07483 -2.53383 D28 1.66717 -0.00005 0.00000 0.06115 0.06120 1.72837 D29 -0.32910 -0.00003 0.00000 0.06281 0.06286 -0.26624 D30 1.34934 -0.00016 0.00000 0.03818 0.03823 1.38757 D31 -2.78095 -0.00015 0.00000 0.02926 0.02939 -2.75155 D32 -0.88149 -0.00018 0.00000 0.03839 0.03858 -0.84291 D33 1.64327 0.00002 0.00000 0.03648 0.03681 1.68008 D34 -1.51687 0.00034 0.00000 -0.02927 -0.02920 -1.54607 D35 1.62078 0.00033 0.00000 -0.03018 -0.03003 1.59075 D36 -0.84363 0.00030 0.00000 -0.00280 -0.00279 -0.84641 D37 -3.13419 0.00001 0.00000 0.00154 0.00137 -3.13282 D38 0.00739 0.00000 0.00000 0.00103 0.00099 0.00838 D39 2.29376 0.00029 0.00000 -0.00378 -0.00368 2.29008 D40 0.00319 0.00000 0.00000 0.00056 0.00048 0.00367 D41 -3.13841 -0.00001 0.00000 0.00006 0.00010 -3.13831 D42 -0.29104 0.00004 0.00000 -0.02855 -0.02814 -0.31917 D43 -2.49249 0.00003 0.00000 -0.01367 -0.01327 -2.50577 D44 0.65415 0.00000 0.00000 -0.01211 -0.01181 0.64234 D45 -0.82542 0.00003 0.00000 -0.03780 -0.03784 -0.86326 D46 -3.02687 0.00001 0.00000 -0.02292 -0.02298 -3.04985 D47 0.11977 -0.00001 0.00000 -0.02136 -0.02152 0.09825 D48 2.31617 0.00003 0.00000 -0.03828 -0.03821 2.27796 D49 0.11471 0.00001 0.00000 -0.02341 -0.02335 0.09137 D50 -3.02183 -0.00002 0.00000 -0.02185 -0.02188 -3.04371 D51 0.20284 0.00002 0.00000 -0.01375 -0.01375 0.18910 D52 1.28497 0.00000 0.00000 0.00712 0.00702 1.29200 D53 -1.85257 0.00000 0.00000 0.00477 0.00474 -1.84783 D54 -1.08859 0.00012 0.00000 -0.02077 -0.02054 -1.10913 D55 -0.00646 0.00009 0.00000 0.00011 0.00024 -0.00623 D56 3.13918 0.00009 0.00000 -0.00224 -0.00205 3.13713 D57 2.05829 0.00009 0.00000 -0.01913 -0.01900 2.03929 D58 3.14042 0.00006 0.00000 0.00174 0.00177 -3.14099 D59 0.00288 0.00006 0.00000 -0.00061 -0.00052 0.00236 D60 -0.30616 0.00010 0.00000 0.01258 0.01267 -0.29350 D61 -1.99321 0.00025 0.00000 0.02066 0.02096 -1.97225 D62 1.14460 0.00025 0.00000 0.02285 0.02310 1.16770 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.120579 0.001800 NO RMS Displacement 0.031075 0.001200 NO Predicted change in Energy=-1.906688D-05 Optimization stopped. -- Number of steps exceeded, NStep= 100 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1005 -DE/DX = -0.0006 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0016 ! ! R4 R(2,8) 3.9037 -DE/DX = 0.0003 ! ! R5 R(3,10) 4.0207 -DE/DX = 0.0002 ! ! R6 R(4,5) 1.0992 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0989 -DE/DX = -0.0008 ! ! R8 R(4,14) 3.4983 -DE/DX = -0.0003 ! ! R9 R(5,12) 3.3718 -DE/DX = 0.0002 ! ! R10 R(6,15) 3.6085 -DE/DX = -0.0003 ! ! R11 R(7,8) 1.0976 -DE/DX = -0.0002 ! ! R12 R(7,9) 1.0981 -DE/DX = 0.0002 ! ! R13 R(7,10) 1.3344 -DE/DX = 0.0004 ! ! R14 R(10,11) 1.1055 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4481 -DE/DX = 0.0016 ! ! R16 R(12,13) 1.1051 -DE/DX = 0.0001 ! ! R17 R(12,14) 1.3339 -DE/DX = 0.0012 ! ! R18 R(14,15) 1.0994 -DE/DX = -0.0011 ! ! R19 R(14,16) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7883 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 122.6045 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6072 -DE/DX = 0.0002 ! ! A4 A(1,2,8) 40.9851 -DE/DX = 0.0001 ! ! A5 A(1,3,10) 117.5194 -DE/DX = 0.0002 ! ! A6 A(1,4,5) 122.288 -DE/DX = 0.0002 ! ! A7 A(1,4,6) 122.874 -DE/DX = -0.0002 ! ! A8 A(1,4,14) 105.4832 -DE/DX = 0.0002 ! ! A9 A(5,4,6) 114.8375 -DE/DX = 0.0 ! ! A10 A(5,4,14) 48.3349 -DE/DX = 0.0001 ! ! A11 A(6,4,14) 111.767 -DE/DX = 0.0 ! ! A12 A(4,5,12) 132.1173 -DE/DX = 0.0 ! ! A13 A(4,6,15) 50.3502 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 114.6542 -DE/DX = 0.0002 ! ! A15 A(8,7,10) 123.6972 -DE/DX = -0.0005 ! ! A16 A(9,7,10) 121.6481 -DE/DX = 0.0003 ! ! A17 A(2,8,7) 142.9409 -DE/DX = 0.0 ! ! A18 A(3,10,7) 43.2233 -DE/DX = 0.0003 ! ! A19 A(3,10,11) 138.8109 -DE/DX = 0.0001 ! ! A20 A(3,10,12) 93.503 -DE/DX = -0.0003 ! ! A21 A(7,10,11) 119.8705 -DE/DX = -0.0002 ! ! A22 A(7,10,12) 125.762 -DE/DX = 0.0 ! ! A23 A(11,10,12) 114.3675 -DE/DX = 0.0002 ! ! A24 A(5,12,10) 97.2273 -DE/DX = -0.0001 ! ! A25 A(5,12,13) 117.9434 -DE/DX = 0.0 ! ! A26 A(5,12,14) 57.6427 -DE/DX = 0.0 ! ! A27 A(10,12,13) 114.6067 -DE/DX = 0.0 ! ! A28 A(10,12,14) 125.5154 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.877 -DE/DX = 0.0 ! ! A30 A(4,14,12) 112.2277 -DE/DX = -0.0002 ! ! A31 A(4,14,15) 56.2049 -DE/DX = 0.0001 ! ! A32 A(4,14,16) 98.7855 -DE/DX = 0.0001 ! ! A33 A(12,14,15) 123.0349 -DE/DX = -0.0001 ! ! A34 A(12,14,16) 121.9599 -DE/DX = 0.0 ! ! A35 A(15,14,16) 115.0051 -DE/DX = 0.0001 ! ! A36 A(6,15,14) 105.1005 -DE/DX = 0.0001 ! ! D1 D(3,1,2,8) 48.0285 -DE/DX = -0.0002 ! ! D2 D(4,1,2,8) -131.9022 -DE/DX = -0.0003 ! ! D3 D(2,1,3,10) -147.6872 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 32.2434 -DE/DX = 0.0001 ! ! D5 D(2,1,4,5) 179.5141 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -0.2063 -DE/DX = -0.0002 ! ! D7 D(2,1,4,14) 129.3764 -DE/DX = -0.0002 ! ! D8 D(3,1,4,5) -0.4112 -DE/DX = -0.0001 ! ! D9 D(3,1,4,6) 179.8684 -DE/DX = -0.0002 ! ! D10 D(3,1,4,14) -50.5488 -DE/DX = -0.0003 ! ! D11 D(1,2,8,7) -37.4909 -DE/DX = -0.0007 ! ! D12 D(1,3,10,7) 140.1404 -DE/DX = 0.0003 ! ! D13 D(1,3,10,11) -136.2666 -DE/DX = 0.0001 ! ! D14 D(1,3,10,12) -2.0287 -DE/DX = 0.0001 ! ! D15 D(1,4,5,12) -63.1984 -DE/DX = 0.0001 ! ! D16 D(6,4,5,12) 116.5429 -DE/DX = 0.0002 ! ! D17 D(14,4,5,12) 18.7779 -DE/DX = 0.0002 ! ! D18 D(1,4,6,15) 107.9426 -DE/DX = 0.0002 ! ! D19 D(5,4,6,15) -71.7969 -DE/DX = 0.0001 ! ! D20 D(14,4,6,15) -18.9503 -DE/DX = 0.0002 ! ! D21 D(1,4,14,12) 79.0077 -DE/DX = 0.0001 ! ! D22 D(1,4,14,15) -36.786 -DE/DX = 0.0001 ! ! D23 D(1,4,14,16) -151.0687 -DE/DX = 0.0001 ! ! D24 D(5,4,14,12) -40.6935 -DE/DX = -0.0001 ! ! D25 D(5,4,14,15) -156.4872 -DE/DX = 0.0 ! ! D26 D(5,4,14,16) 89.2301 -DE/DX = 0.0 ! ! D27 D(6,4,14,12) -145.1779 -DE/DX = -0.0001 ! ! D28 D(6,4,14,15) 99.0284 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -15.2543 -DE/DX = 0.0 ! ! D30 D(4,5,12,10) 79.5017 -DE/DX = -0.0002 ! ! D31 D(4,5,12,13) -157.6524 -DE/DX = -0.0002 ! ! D32 D(4,5,12,14) -48.2952 -DE/DX = -0.0002 ! ! D33 D(4,6,15,14) 96.2613 -DE/DX = 0.0 ! ! D34 D(9,7,8,2) -88.5831 -DE/DX = 0.0003 ! ! D35 D(10,7,8,2) 91.1434 -DE/DX = 0.0003 ! ! D36 D(8,7,10,3) -48.4959 -DE/DX = 0.0003 ! ! D37 D(8,7,10,11) -179.4975 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 0.4801 -DE/DX = 0.0 ! ! D39 D(9,7,10,3) 131.2121 -DE/DX = 0.0003 ! ! D40 D(9,7,10,11) 0.2105 -DE/DX = 0.0 ! ! D41 D(9,7,10,12) -179.812 -DE/DX = 0.0 ! ! D42 D(3,10,12,5) -18.2873 -DE/DX = 0.0 ! ! D43 D(3,10,12,13) -143.5698 -DE/DX = 0.0 ! ! D44 D(3,10,12,14) 36.8032 -DE/DX = 0.0 ! ! D45 D(7,10,12,5) -49.4611 -DE/DX = 0.0 ! ! D46 D(7,10,12,13) -174.7437 -DE/DX = 0.0 ! ! D47 D(7,10,12,14) 5.6294 -DE/DX = 0.0 ! ! D48 D(11,10,12,5) 130.5175 -DE/DX = 0.0 ! ! D49 D(11,10,12,13) 5.2349 -DE/DX = 0.0 ! ! D50 D(11,10,12,14) -174.392 -DE/DX = 0.0 ! ! D51 D(5,12,14,4) 10.8344 -DE/DX = 0.0 ! ! D52 D(5,12,14,15) 74.026 -DE/DX = 0.0 ! ! D53 D(5,12,14,16) -105.8731 -DE/DX = 0.0 ! ! D54 D(10,12,14,4) -63.5484 -DE/DX = 0.0001 ! ! D55 D(10,12,14,15) -0.3568 -DE/DX = 0.0001 ! ! D56 D(10,12,14,16) 179.7441 -DE/DX = 0.0001 ! ! D57 D(13,12,14,4) 116.8428 -DE/DX = 0.0001 ! ! D58 D(13,12,14,15) -179.9656 -DE/DX = 0.0001 ! ! D59 D(13,12,14,16) 0.1353 -DE/DX = 0.0001 ! ! D60 D(4,14,15,6) -16.8161 -DE/DX = 0.0001 ! ! D61 D(12,14,15,6) -113.0013 -DE/DX = 0.0003 ! ! D62 D(16,14,15,6) 66.9042 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717392 -1.101753 1.322860 2 1 0 0.251178 -1.567943 1.545095 3 1 0 -1.479827 -1.782192 0.916198 4 6 0 -0.949667 0.189541 1.524585 5 1 0 -1.918681 0.653089 1.291143 6 1 0 -0.192552 0.876137 1.929621 7 6 0 -3.254345 -1.410763 -1.677438 8 1 0 -2.196088 -1.415373 -1.382786 9 1 0 -3.692728 -2.408996 -1.810279 10 6 0 -3.976497 -0.303695 -1.862089 11 1 0 -5.040240 -0.384923 -2.152173 12 6 0 -3.497819 1.055062 -1.717574 13 1 0 -4.280247 1.830789 -1.802960 14 6 0 -2.229608 1.409565 -1.503610 15 1 0 -1.411909 0.680035 -1.409478 16 1 0 -1.927332 2.460159 -1.404605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097657 0.000000 3 H 1.099853 1.854128 0.000000 4 C 1.327436 2.128662 2.130477 0.000000 5 H 2.126869 3.115408 2.502752 1.099255 0.000000 6 H 2.134400 2.513620 3.122629 1.099404 1.853895 7 C 3.941244 4.764254 3.164462 4.257401 3.854343 8 H 3.099260 3.819015 2.435757 3.547128 3.391959 9 H 4.514207 5.245979 3.567000 5.039652 4.705574 10 C 4.626290 5.574986 4.017237 4.568867 3.884960 11 H 5.592559 6.562655 4.903448 5.530041 4.762145 12 C 4.650469 5.619622 4.365668 4.213526 3.421643 13 H 5.573552 6.579868 5.318816 4.985881 4.066626 14 C 4.072155 4.930969 4.074917 3.506661 2.911971 15 H 3.335085 4.068018 3.387616 3.010478 2.747890 16 H 4.646530 5.447224 4.856329 3.832974 3.245403 6 7 8 9 10 6 H 0.000000 7 C 5.255032 0.000000 8 H 4.498578 1.098522 0.000000 9 H 6.085242 1.098315 1.846610 0.000000 10 C 5.485189 1.334616 2.153002 2.124971 0.000000 11 H 6.461531 2.113561 3.121376 2.455515 1.105575 12 C 4.925326 2.478141 2.812408 3.470775 1.447839 13 H 5.617185 3.402336 3.880442 4.280304 2.156799 14 C 4.027557 3.005753 2.827719 4.100753 2.472931 15 H 3.560178 2.799609 2.237495 3.860685 2.783826 16 H 4.078683 4.101151 3.884901 5.195177 3.470915 11 12 13 14 15 11 H 0.000000 12 C 2.154413 0.000000 13 H 2.368315 1.105096 0.000000 14 C 3.397128 1.334096 2.114749 0.000000 15 H 3.853637 2.141632 3.115514 1.099866 0.000000 16 H 4.282936 2.130417 2.467995 1.097689 1.853248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670865 -0.683842 0.063027 2 1 0 -3.534801 -0.959388 0.681525 3 1 0 -1.966672 -1.502609 -0.145320 4 6 0 -2.486442 0.548352 -0.394980 5 1 0 -1.614254 0.820919 -1.006009 6 1 0 -3.185079 1.372157 -0.190184 7 6 0 1.174279 -1.530847 0.238673 8 1 0 0.263225 -1.334423 0.820178 9 1 0 1.418146 -2.595499 0.123175 10 6 0 1.940012 -0.579451 -0.299563 11 1 0 2.839102 -0.861120 -0.878006 12 6 0 1.712170 0.847208 -0.204851 13 1 0 2.396536 1.464611 -0.814518 14 6 0 0.774829 1.432723 0.542395 15 1 0 0.067457 0.867393 1.166681 16 1 0 0.652444 2.523102 0.574274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5073984 1.5662093 1.2365649 ********************************************************************** 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 -- -1.32826 -1.21722 -1.12548 -0.88811 -0.80337 Alpha occ. eigenvalues -- -0.70073 -0.61966 -0.58102 -0.55059 -0.52376 Alpha occ. eigenvalues -- -0.51390 -0.45064 -0.44001 -0.43720 -0.43326 Alpha occ. eigenvalues -- -0.38671 -0.34381 Alpha virt. eigenvalues -- 0.01730 0.05289 0.08482 0.14480 0.14552 Alpha virt. eigenvalues -- 0.14853 0.15733 0.16202 0.16979 0.18633 Alpha virt. eigenvalues -- 0.18801 0.18946 0.20514 0.20849 0.21091 Alpha virt. eigenvalues -- 0.21306 0.21987 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32826 -1.21722 -1.12548 -0.88811 -0.80337 1 1 C 1S 0.03449 0.62182 0.01783 -0.02102 -0.48273 2 1PX 0.00504 0.02489 0.00129 0.01093 0.03986 3 1PY 0.00808 0.16532 -0.00133 -0.00923 0.27016 4 1PZ -0.00304 -0.06068 -0.00076 0.00233 -0.10118 5 2 H 1S 0.01008 0.20043 0.00647 -0.01132 -0.30025 6 3 H 1S 0.01645 0.19973 0.01250 0.00648 -0.30025 7 4 C 1S 0.03697 0.62107 0.00313 -0.01255 0.48446 8 1PX 0.00391 -0.02455 -0.00504 0.01456 0.03998 9 1PY -0.00768 -0.16525 -0.00750 0.01062 0.26878 10 1PZ 0.00306 0.06209 0.00191 -0.00347 -0.09878 11 5 H 1S 0.02063 0.19929 -0.00782 0.01050 0.29774 12 6 H 1S 0.01116 0.19930 0.00003 -0.00572 0.30137 13 7 C 1S 0.37377 -0.02296 0.50026 0.40386 -0.00820 14 1PX 0.06502 -0.01189 0.07707 -0.07539 0.02055 15 1PY 0.11536 -0.00856 0.04715 -0.09844 0.00880 16 1PZ -0.04672 0.00572 -0.05375 0.05501 -0.01133 17 8 H 1S 0.12562 0.00456 0.15230 0.21852 -0.02439 18 9 H 1S 0.10632 -0.00670 0.18594 0.20770 -0.00565 19 10 C 1S 0.52377 -0.04389 0.33894 -0.30541 0.02493 20 1PX -0.08145 0.00312 -0.05757 -0.13800 0.00512 21 1PY 0.04347 -0.00238 -0.21752 -0.26816 -0.01096 22 1PZ 0.05317 -0.00316 0.04291 0.10624 -0.00343 23 11 H 1S 0.15624 -0.01478 0.12347 -0.17880 0.01535 24 12 C 1S 0.52454 -0.03374 -0.33948 -0.30305 -0.02331 25 1PX -0.05890 -0.00243 0.11085 -0.20324 -0.00059 26 1PY -0.07280 0.00897 -0.18004 0.19734 -0.01429 27 1PZ 0.05235 -0.00102 -0.08407 0.15064 -0.00414 28 13 H 1S 0.15624 -0.01123 -0.12341 -0.17756 -0.01306 29 14 C 1S 0.37576 -0.00548 -0.49768 0.40494 0.00019 30 1PX 0.08948 -0.01347 -0.08121 -0.09461 -0.02309 31 1PY -0.08288 0.00324 0.01375 0.06150 0.00217 32 1PZ -0.07089 0.00466 0.06646 0.07184 0.00705 33 15 H 1S 0.12745 0.01047 -0.15016 0.21663 0.01391 34 16 H 1S 0.10645 0.00056 -0.18429 0.20872 0.00461 6 7 8 9 10 O O O O O Eigenvalues -- -0.70073 -0.61966 -0.58102 -0.55059 -0.52376 1 1 C 1S -0.02871 0.00730 -0.00201 -0.01027 -0.00365 2 1PX 0.01050 -0.04474 0.45063 -0.08810 0.07194 3 1PY 0.01277 0.02025 -0.15635 -0.04129 0.55375 4 1PZ -0.01219 0.01304 -0.23354 0.08929 -0.19728 5 2 H 1S -0.02500 0.02840 -0.31459 0.09159 -0.25126 6 3 H 1S -0.00408 -0.03329 0.31574 -0.02093 -0.26593 7 4 C 1S 0.03023 0.00333 -0.00074 -0.00671 -0.00511 8 1PX -0.00370 -0.04526 0.44790 -0.07261 -0.08951 9 1PY 0.01566 0.00257 -0.15113 0.11502 -0.54686 10 1PZ -0.01022 0.01805 -0.23199 0.03798 0.21048 11 5 H 1S 0.01260 -0.03191 0.31178 -0.03160 -0.26202 12 6 H 1S 0.02123 0.02415 -0.30925 0.10131 -0.25676 13 7 C 1S 0.25440 0.03969 -0.00867 0.02647 0.00925 14 1PX -0.23016 0.17577 -0.05820 -0.32145 -0.02521 15 1PY -0.18511 -0.30333 -0.05443 -0.20474 -0.07284 16 1PZ 0.15307 -0.10783 0.02398 0.21461 0.03606 17 8 H 1S 0.25484 -0.16007 0.05171 0.28400 0.01890 18 9 H 1S 0.19299 0.25148 0.02323 0.09873 0.05419 19 10 C 1S -0.33567 -0.00068 0.00282 -0.01604 -0.00850 20 1PX -0.12510 0.29892 0.06934 0.19302 0.04629 21 1PY 0.14190 -0.25245 0.04117 0.34639 0.05807 22 1PZ 0.06838 -0.19718 -0.06485 -0.14851 -0.01229 23 11 H 1S -0.25765 0.27792 0.05969 0.10624 0.01842 24 12 C 1S 0.33764 0.00000 -0.00715 -0.01899 0.00249 25 1PX 0.06164 0.19269 0.06890 0.27527 0.02900 26 1PY 0.18053 0.35612 -0.01293 -0.24902 -0.04880 27 1PZ -0.07234 -0.16827 -0.07395 -0.20000 0.01032 28 13 H 1S 0.26198 0.27843 0.05196 0.10121 -0.00931 29 14 C 1S -0.25617 0.04194 -0.00267 0.02910 0.01392 30 1PX 0.24498 0.06285 -0.07274 -0.32888 -0.02921 31 1PY -0.08027 0.35707 0.04421 0.06529 -0.03493 32 1PZ -0.20471 -0.06590 0.03373 0.27893 0.05870 33 15 H 1S -0.25119 -0.16087 0.04127 0.28077 0.05764 34 16 H 1S -0.19438 0.25310 0.03816 0.10410 -0.01653 11 12 13 14 15 O O O O O Eigenvalues -- -0.51390 -0.45064 -0.44001 -0.43720 -0.43326 1 1 C 1S -0.00325 -0.00666 0.00359 -0.00634 -0.00499 2 1PX 0.00558 0.08491 0.05133 0.11003 -0.35901 3 1PY 0.05590 -0.03127 -0.04122 -0.00734 0.12811 4 1PZ -0.01982 -0.06510 -0.03033 -0.01453 0.20101 5 2 H 1S -0.02658 -0.09374 -0.04191 -0.09441 0.35072 6 3 H 1S -0.02492 0.09018 0.05674 0.08306 -0.35122 7 4 C 1S 0.00087 0.00936 0.00531 -0.00447 0.00302 8 1PX -0.02201 -0.10519 -0.02829 -0.09390 0.37016 9 1PY -0.04874 0.03063 0.02742 0.03784 -0.11964 10 1PZ 0.02410 0.02686 0.00027 0.10002 -0.18476 11 5 H 1S -0.03356 -0.08835 -0.02745 -0.11135 0.35171 12 6 H 1S -0.01443 0.09401 0.04137 0.09931 -0.34802 13 7 C 1S 0.03298 -0.03034 0.02006 -0.00333 0.00541 14 1PX -0.12266 -0.21566 0.32720 -0.15342 -0.06000 15 1PY 0.45237 0.04155 0.04280 0.26778 0.09282 16 1PZ 0.03290 0.31048 0.24434 0.03300 0.14618 17 8 H 1S 0.15774 0.28955 -0.10482 0.21149 0.12835 18 9 H 1S -0.35825 -0.13001 0.01828 -0.28913 -0.11176 19 10 C 1S 0.03893 0.07302 -0.03311 -0.03780 -0.00024 20 1PX -0.25996 0.35248 0.16763 0.13461 0.15278 21 1PY -0.02384 0.06463 -0.02843 -0.34739 -0.07564 22 1PZ 0.12335 0.01270 0.50184 -0.14784 0.03728 23 11 H 1S -0.18873 0.29070 -0.13444 0.23781 0.11986 24 12 C 1S -0.03739 -0.07154 0.02896 -0.03487 -0.02317 25 1PX 0.18808 -0.09041 0.44216 0.02640 0.03561 26 1PY 0.06048 -0.02097 0.06470 0.38706 0.10732 27 1PZ -0.21105 0.35473 0.29538 -0.10360 0.07994 28 13 H 1S 0.18718 -0.29002 0.15861 0.25351 0.02104 29 14 C 1S -0.02980 0.02968 -0.02039 0.00146 -0.00421 30 1PX -0.06572 0.34458 0.13620 -0.06710 0.06756 31 1PY 0.46539 0.15616 -0.03016 -0.32323 -0.04780 32 1PZ -0.00295 -0.09530 0.39336 0.03771 0.01204 33 15 H 1S -0.15360 -0.29083 0.12598 0.24152 0.00257 34 16 H 1S 0.35966 0.12288 -0.04526 -0.30078 -0.05526 16 17 18 19 20 O O V V V Eigenvalues -- -0.38671 -0.34381 0.01730 0.05289 0.08482 1 1 C 1S 0.00000 0.00440 0.00294 0.00018 -0.00624 2 1PX 0.36720 0.00165 0.01470 -0.36351 -0.01023 3 1PY 0.16146 -0.00797 -0.00215 -0.16364 -0.00021 4 1PZ 0.58119 -0.02559 0.01469 -0.58172 -0.01110 5 2 H 1S -0.00349 -0.01369 0.00125 -0.00097 0.00520 6 3 H 1S 0.00272 0.01011 -0.00459 0.00122 0.00504 7 4 C 1S -0.00019 -0.00843 0.00759 -0.00028 0.00791 8 1PX 0.35855 -0.03046 0.00335 0.36174 0.01486 9 1PY 0.16251 -0.00477 0.00055 0.16209 0.00601 10 1PZ 0.58264 -0.00001 -0.01726 0.58675 0.01024 11 5 H 1S -0.00160 -0.01628 -0.00408 0.00158 -0.00546 12 6 H 1S 0.00198 0.01293 -0.00134 -0.00070 -0.00454 13 7 C 1S -0.00558 -0.00367 -0.00376 0.00537 -0.00774 14 1PX 0.02777 0.30331 0.30360 0.00492 -0.23918 15 1PY -0.01287 0.01413 0.01561 0.00264 -0.02035 16 1PZ 0.01083 0.47349 0.47743 0.02170 -0.35228 17 8 H 1S -0.01296 0.00248 -0.00027 -0.00624 -0.00087 18 9 H 1S 0.01468 0.00167 0.00279 -0.00142 0.00396 19 10 C 1S 0.00479 0.00055 0.00103 -0.00097 -0.00292 20 1PX 0.00633 0.24025 -0.23447 -0.01252 0.29869 21 1PY 0.01386 0.01220 -0.01366 0.00106 0.01397 22 1PZ 0.02719 0.35074 -0.35355 -0.01901 0.47556 23 11 H 1S -0.01040 0.01219 0.01086 0.00287 0.02152 24 12 C 1S 0.00415 0.00049 -0.00075 0.00124 0.00096 25 1PX -0.00860 -0.26908 -0.26848 0.00293 -0.36924 26 1PY -0.01459 -0.01708 -0.01908 0.00248 -0.03029 27 1PZ 0.01421 -0.33397 -0.32423 0.00527 -0.42383 28 13 H 1S -0.02056 0.01096 -0.01030 -0.00305 0.01997 29 14 C 1S -0.01133 -0.00396 0.00421 -0.00595 -0.00856 30 1PX 0.01743 -0.36458 0.36761 0.00853 0.26519 31 1PY 0.02860 -0.02313 0.02579 0.00333 0.02247 32 1PZ -0.02821 -0.42688 0.43010 0.00034 0.33633 33 15 H 1S -0.02965 0.00266 -0.00044 0.00230 -0.00276 34 16 H 1S 0.02046 0.00238 -0.00225 0.00087 0.00661 21 22 23 24 25 V V V V V Eigenvalues -- 0.14480 0.14552 0.14853 0.15733 0.16202 1 1 C 1S 0.02353 0.01978 0.01837 -0.05592 -0.40665 2 1PX 0.05442 0.02464 0.37976 0.03025 0.04607 3 1PY -0.02871 -0.01529 -0.13247 0.01596 0.12794 4 1PZ -0.01929 -0.00699 -0.20198 -0.03088 -0.06448 5 2 H 1S 0.02751 0.00339 0.36307 0.08837 0.42127 6 3 H 1S -0.06874 -0.03650 -0.39621 0.02044 0.37449 7 4 C 1S -0.01138 -0.01069 -0.02669 0.03469 0.39217 8 1PX 0.04432 0.01978 0.37430 0.04175 0.03197 9 1PY -0.01761 -0.00763 -0.13920 -0.00407 0.11922 10 1PZ -0.02464 -0.00508 -0.19162 -0.01445 -0.05372 11 5 H 1S -0.03484 -0.00588 -0.35262 -0.06666 -0.39903 12 6 H 1S 0.05735 0.02973 0.40024 0.00338 -0.36730 13 7 C 1S -0.05628 0.08651 0.04215 -0.28242 -0.01609 14 1PX -0.27361 -0.08371 0.02140 0.05133 0.00350 15 1PY 0.26177 -0.02410 -0.02978 -0.06995 0.02966 16 1PZ 0.16745 0.06776 -0.02190 -0.02648 0.00504 17 8 H 1S -0.31771 -0.16390 0.01197 0.30891 -0.01018 18 9 H 1S 0.38611 -0.07512 -0.06948 0.15283 0.03658 19 10 C 1S 0.08764 -0.25240 -0.02251 0.33811 -0.04475 20 1PX -0.26565 -0.14183 0.04317 0.08893 -0.04780 21 1PY 0.33334 -0.15080 -0.03081 -0.01370 -0.00216 22 1PZ 0.15690 0.07578 -0.02224 -0.06216 0.02285 23 11 H 1S 0.31164 0.33195 -0.03442 -0.37679 0.08150 24 12 C 1S -0.25160 -0.01400 0.05808 -0.34479 0.04066 25 1PX -0.06913 -0.17473 0.02831 -0.10068 -0.00691 26 1PY 0.26790 -0.33155 -0.01289 -0.05678 0.01064 27 1PZ 0.05584 0.18718 -0.02394 0.08410 0.01518 28 13 H 1S 0.13846 0.41025 -0.07203 0.41306 -0.02546 29 14 C 1S 0.09218 -0.03321 -0.02484 0.26562 -0.06716 30 1PX -0.00723 -0.17754 0.00809 -0.02720 -0.00600 31 1PY 0.14751 -0.31754 0.00485 -0.09029 -0.00105 32 1PZ -0.01342 0.15654 -0.01728 0.02876 -0.01314 33 15 H 1S 0.01015 -0.33963 0.04192 -0.30835 0.05910 34 16 H 1S -0.23205 0.32233 0.02057 -0.13634 0.05699 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18633 0.18801 0.18946 0.20514 1 1 C 1S 0.02530 -0.25157 -0.18969 0.07641 0.01452 2 1PX -0.00703 0.01951 0.01753 -0.01745 -0.44653 3 1PY 0.00225 0.24640 0.17472 -0.06461 0.16795 4 1PZ -0.00305 -0.08388 -0.05570 0.02382 0.23146 5 2 H 1S -0.02340 0.27639 0.20299 -0.08779 -0.32746 6 3 H 1S -0.03092 0.29426 0.22564 -0.08890 0.32110 7 4 C 1S -0.06277 -0.27813 -0.19121 0.06210 0.00393 8 1PX 0.00529 -0.02020 -0.03317 0.01860 0.45859 9 1PY -0.03373 -0.24240 -0.17216 0.05772 -0.12863 10 1PZ 0.00038 0.08345 0.06122 -0.03019 -0.24771 11 5 H 1S 0.04750 0.29848 0.21738 -0.08220 -0.34753 12 6 H 1S 0.07151 0.31797 0.20846 -0.06366 0.31201 13 7 C 1S -0.39238 -0.11052 0.15393 -0.12021 0.01378 14 1PX 0.05380 0.15513 -0.15038 0.15488 0.00592 15 1PY 0.16929 0.07726 -0.25755 -0.38070 0.00275 16 1PZ -0.03888 -0.09683 0.11367 -0.08118 -0.00048 17 8 H 1S 0.31055 0.20932 -0.24571 0.26975 -0.01285 18 9 H 1S 0.42394 0.09867 -0.26762 -0.24194 -0.00858 19 10 C 1S 0.04593 -0.17290 0.21047 -0.01146 -0.00215 20 1PX -0.09799 -0.09149 0.00767 -0.28624 0.00005 21 1PY -0.10462 -0.03996 0.07631 -0.02492 0.02020 22 1PZ 0.05981 0.05976 -0.01286 0.17559 -0.00283 23 11 H 1S 0.04116 0.19299 -0.13593 0.25752 0.00385 24 12 C 1S 0.05558 0.15768 -0.22007 0.01982 -0.01213 25 1PX -0.10296 0.03436 -0.11124 -0.21906 0.00915 26 1PY 0.06290 -0.03956 0.02901 -0.07682 0.00911 27 1PZ 0.09142 -0.02214 0.08856 0.20320 -0.00716 28 13 H 1S 0.02949 -0.11653 0.22789 0.21543 -0.00284 29 14 C 1S -0.39586 0.11652 -0.17460 -0.09689 0.00757 30 1PX 0.09245 -0.14982 0.21346 -0.02142 0.00095 31 1PY -0.13620 0.13447 -0.02409 0.42225 -0.01941 32 1PZ -0.07015 0.12535 -0.16893 -0.01793 -0.00763 33 15 H 1S 0.30928 -0.17949 0.31253 0.22842 -0.00615 34 16 H 1S 0.42772 -0.20577 0.15990 -0.26558 0.01104 31 32 33 34 V V V V Eigenvalues -- 0.20849 0.21091 0.21306 0.21987 1 1 C 1S 0.00316 0.01353 0.31816 0.00159 2 1PX 0.00446 0.01382 0.09949 0.00113 3 1PY -0.00881 0.00442 0.57621 -0.00432 4 1PZ -0.00328 -0.01208 -0.22404 -0.00021 5 2 H 1S -0.00023 0.00486 0.05586 -0.00105 6 3 H 1S -0.01321 -0.01858 0.03761 -0.00547 7 4 C 1S 0.00321 -0.00471 -0.31459 0.00299 8 1PX -0.00743 -0.00743 0.07283 0.00045 9 1PY 0.00355 0.02127 0.59028 0.00064 10 1PZ 0.00242 0.00155 -0.20819 0.00100 11 5 H 1S 0.00069 0.00406 -0.03861 -0.00190 12 6 H 1S -0.00778 -0.01176 -0.06289 -0.00175 13 7 C 1S 0.14400 0.06319 -0.00004 -0.23430 14 1PX 0.30610 0.26008 -0.00714 -0.18567 15 1PY 0.24904 -0.20215 0.00437 -0.28992 16 1PZ -0.21279 -0.16227 0.00491 0.12811 17 8 H 1S 0.13502 0.20342 -0.00789 0.02374 18 9 H 1S 0.02218 -0.22489 0.00424 -0.01647 19 10 C 1S -0.32875 0.08729 -0.00205 0.11044 20 1PX 0.09040 -0.16531 0.00344 -0.34649 21 1PY 0.26265 0.47694 -0.01075 -0.29360 22 1PZ -0.06325 0.09255 -0.00212 0.24967 23 11 H 1S 0.16670 0.15754 -0.00330 0.16023 24 12 C 1S -0.30650 -0.15007 0.00163 -0.10839 25 1PX 0.14770 0.03969 0.00039 0.39598 26 1PY -0.31159 0.46369 -0.01183 -0.13378 27 1PZ -0.11167 -0.06210 0.00033 -0.31096 28 13 H 1S 0.19595 -0.13024 0.00354 -0.16483 29 14 C 1S 0.15574 -0.02744 0.00069 0.23603 30 1PX 0.36524 -0.09167 0.00502 0.23826 31 1PY -0.05044 -0.32448 0.00639 -0.20509 32 1PZ -0.29793 0.09702 -0.00485 -0.19090 33 15 H 1S 0.17016 -0.18513 0.00711 -0.03218 34 16 H 1S -0.02146 0.23186 -0.00450 0.02150 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24558 2 1PX -0.00797 1.01236 3 1PY -0.05883 -0.00984 0.96446 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0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.92491 22 1PZ 0.00000 1.00035 23 11 H 1S 0.00000 0.00000 0.88053 24 12 C 1S 0.00000 0.00000 0.00000 1.21491 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98572 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.94207 27 1PZ 0.00000 0.99625 28 13 H 1S 0.00000 0.00000 0.88042 29 14 C 1S 0.00000 0.00000 0.00000 1.24733 30 1PX 0.00000 0.00000 0.00000 0.00000 0.97288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.00446 32 1PZ 0.00000 0.98345 33 15 H 1S 0.00000 0.00000 0.88425 34 16 H 1S 0.00000 0.00000 0.00000 0.88748 Gross orbital populations: 1 1 1 C 1S 1.24558 2 1PX 1.01236 3 1PY 0.96446 4 1PZ 1.00059 5 2 H 1S 0.89176 6 3 H 1S 0.88965 7 4 C 1S 1.24637 8 1PX 1.01217 9 1PY 0.96280 10 1PZ 0.99708 11 5 H 1S 0.88610 12 6 H 1S 0.89092 13 7 C 1S 1.24662 14 1PX 0.99232 15 1PY 0.98143 16 1PZ 0.99040 17 8 H 1S 0.88537 18 9 H 1S 0.88937 19 10 C 1S 1.21490 20 1PX 0.99476 21 1PY 0.92491 22 1PZ 1.00035 23 11 H 1S 0.88053 24 12 C 1S 1.21491 25 1PX 0.98572 26 1PY 0.94207 27 1PZ 0.99625 28 13 H 1S 0.88042 29 14 C 1S 1.24733 30 1PX 0.97288 31 1PY 1.00446 32 1PZ 0.98345 33 15 H 1S 0.88425 34 16 H 1S 0.88748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222982 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891758 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889647 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.218428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886098 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890923 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 4.210777 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885365 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.889371 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134914 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880525 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138937 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.880425 0.000000 0.000000 0.000000 14 C 0.000000 4.208117 0.000000 0.000000 15 H 0.000000 0.000000 0.884254 0.000000 16 H 0.000000 0.000000 0.000000 0.887479 Mulliken charges: 1 1 C -0.222982 2 H 0.108242 3 H 0.110353 4 C -0.218428 5 H 0.113902 6 H 0.109077 7 C -0.210777 8 H 0.114635 9 H 0.110629 10 C -0.134914 11 H 0.119475 12 C -0.138937 13 H 0.119575 14 C -0.208117 15 H 0.115746 16 H 0.112521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004387 4 C 0.004551 7 C 0.014487 10 C -0.015439 12 C -0.019362 14 C 0.020150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0322 Y= 0.0323 Z= 0.0243 Tot= 0.0517 N-N= 1.290670879197D+02 E-N=-2.141756043044D+02 KE=-2.112061911607D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.328264 -1.204097 2 O -1.217216 -1.101695 3 O -1.125482 -1.014111 4 O -0.888109 -0.826593 5 O -0.803369 -0.770780 6 O -0.700729 -0.666612 7 O -0.619663 -0.579150 8 O -0.581023 -0.554356 9 O -0.550587 -0.477977 10 O -0.523761 -0.462174 11 O -0.513902 -0.484471 12 O -0.450644 -0.442467 13 O -0.440014 -0.408029 14 O -0.437198 -0.433194 15 O -0.433258 -0.448643 16 O -0.386707 -0.356397 17 O -0.343808 -0.329566 18 V 0.017297 -0.237407 19 V 0.052888 -0.212446 20 V 0.084816 -0.191986 21 V 0.144799 -0.225375 22 V 0.145522 -0.244257 23 V 0.148525 -0.245533 24 V 0.157326 -0.268337 25 V 0.162024 -0.268905 26 V 0.169790 -0.251848 27 V 0.186333 -0.224916 28 V 0.188011 -0.220254 29 V 0.189457 -0.189456 30 V 0.205142 -0.184323 31 V 0.208494 -0.131626 32 V 0.210909 -0.143255 33 V 0.213060 -0.101467 34 V 0.219873 -0.105532 Total kinetic energy from orbitals=-2.112061911607D+01 LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Feb 02 13:22:45 2016. Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1