Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6256. 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\Maleic Anhydride\MA_cy clohexadiene_TS_AM1_Berny.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; ------------------------------ MA_cyclohexadiene_TS_AM1_Berny ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30808 -1.595 0.15191 O -1.90622 -1.07027 1.31504 C -2.35079 0.23228 1.01224 C -2.00775 0.52543 -0.41564 C -1.38907 -0.55876 -0.92611 H -2.25495 1.48132 -0.87866 H -0.98797 -0.73897 -1.92404 O -2.89946 0.85069 1.90469 O -0.85976 -2.72374 0.22175 C 0.54355 -0.42418 -0.89932 C 0.11415 -0.51337 0.51771 C -0.2386 0.82005 1.15768 C -0.66309 1.87134 0.20117 C -0.40244 1.79835 -1.11405 C 0.2872 0.64867 -1.66504 H -1.05169 0.65556 1.91527 H -0.77999 -1.19646 0.56155 H 0.92443 -1.00337 1.12225 H 1.05969 -1.30953 -1.29982 H -1.1793 2.73807 0.64039 H -0.69844 2.59516 -1.81184 H 0.58683 0.69509 -2.72216 H 0.65429 1.21122 1.72139 Add virtual bond connecting atoms H17 and C1 Dist= 1.47D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4975 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2165 calculate D2E/DX2 analytically ! ! R4 R(1,17) 0.7782 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4092 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4975 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.2165 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3486 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.3428 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.5205 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.1234 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4833 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1234 calculate D2E/DX2 analytically ! ! R19 R(12,23) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3428 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.1003 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4495 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(15,22) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.2733 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 117.0335 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 70.2967 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 134.6932 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 93.5127 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 101.2377 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.5006 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.2733 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 117.0335 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 134.6932 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.9764 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 121.6363 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 130.3873 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.9764 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 121.6363 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 130.3873 calculate D2E/DX2 analytically ! ! A17 A(11,10,15) 122.5156 calculate D2E/DX2 analytically ! ! A18 A(11,10,19) 115.7937 calculate D2E/DX2 analytically ! ! A19 A(15,10,19) 121.6608 calculate D2E/DX2 analytically ! ! A20 A(10,11,12) 114.6138 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 107.6697 calculate D2E/DX2 analytically ! ! A22 A(10,11,18) 109.3598 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 109.3521 calculate D2E/DX2 analytically ! ! A24 A(12,11,18) 108.8639 calculate D2E/DX2 analytically ! ! A25 A(17,11,18) 106.6883 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 114.6138 calculate D2E/DX2 analytically ! ! A27 A(11,12,16) 108.8639 calculate D2E/DX2 analytically ! ! A28 A(11,12,23) 109.3521 calculate D2E/DX2 analytically ! ! A29 A(13,12,16) 109.3598 calculate D2E/DX2 analytically ! ! A30 A(13,12,23) 107.6697 calculate D2E/DX2 analytically ! ! A31 A(16,12,23) 106.6883 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 122.5156 calculate D2E/DX2 analytically ! ! A33 A(12,13,20) 115.7937 calculate D2E/DX2 analytically ! ! A34 A(14,13,20) 121.6608 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 120.5171 calculate D2E/DX2 analytically ! ! A36 A(13,14,21) 121.9957 calculate D2E/DX2 analytically ! ! A37 A(15,14,21) 117.4872 calculate D2E/DX2 analytically ! ! A38 A(10,15,14) 120.5171 calculate D2E/DX2 analytically ! ! A39 A(10,15,22) 121.9957 calculate D2E/DX2 analytically ! ! A40 A(14,15,22) 117.4872 calculate D2E/DX2 analytically ! ! A41 A(1,17,11) 146.0023 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0098 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 179.9869 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 87.1407 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 0.0061 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 179.9687 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.9897 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -0.0271 calculate D2E/DX2 analytically ! ! D8 D(17,1,5,4) -70.3938 calculate D2E/DX2 analytically ! ! D9 D(17,1,5,7) 109.5688 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,11) -143.4331 calculate D2E/DX2 analytically ! ! D11 D(5,1,17,11) -35.2718 calculate D2E/DX2 analytically ! ! D12 D(9,1,17,11) 101.6653 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0098 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -179.9869 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0061 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,6) -179.9687 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 179.9897 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,6) 0.0271 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) -179.9582 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,1) 179.9582 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D23 D(15,10,11,12) -18.0674 calculate D2E/DX2 analytically ! ! D24 D(15,10,11,17) 103.8353 calculate D2E/DX2 analytically ! ! D25 D(15,10,11,18) -140.6097 calculate D2E/DX2 analytically ! ! D26 D(19,10,11,12) 163.8941 calculate D2E/DX2 analytically ! ! D27 D(19,10,11,17) -74.2032 calculate D2E/DX2 analytically ! ! D28 D(19,10,11,18) 41.3519 calculate D2E/DX2 analytically ! ! D29 D(11,10,15,14) 1.6591 calculate D2E/DX2 analytically ! ! D30 D(11,10,15,22) -178.3906 calculate D2E/DX2 analytically ! ! D31 D(19,10,15,14) 179.5841 calculate D2E/DX2 analytically ! ! D32 D(19,10,15,22) -0.4656 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 24.9734 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,16) 147.7835 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,23) -96.0081 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,13) -96.0081 calculate D2E/DX2 analytically ! ! D37 D(17,11,12,16) 26.8021 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,23) 143.0105 calculate D2E/DX2 analytically ! ! D39 D(18,11,12,13) 147.7835 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,16) -89.4063 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,23) 26.8021 calculate D2E/DX2 analytically ! ! D42 D(10,11,17,1) -8.2313 calculate D2E/DX2 analytically ! ! D43 D(12,11,17,1) 116.881 calculate D2E/DX2 analytically ! ! D44 D(18,11,17,1) -125.5354 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) -18.0674 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,20) 163.8941 calculate D2E/DX2 analytically ! ! D47 D(16,12,13,14) -140.6097 calculate D2E/DX2 analytically ! ! D48 D(16,12,13,20) 41.3519 calculate D2E/DX2 analytically ! ! D49 D(23,12,13,14) 103.8353 calculate D2E/DX2 analytically ! ! D50 D(23,12,13,20) -74.2032 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) 1.6591 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,21) -178.3906 calculate D2E/DX2 analytically ! ! D53 D(20,13,14,15) 179.5841 calculate D2E/DX2 analytically ! ! D54 D(20,13,14,21) -0.4656 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,10) 7.4298 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,22) -172.5227 calculate D2E/DX2 analytically ! ! D57 D(21,14,15,10) -172.5227 calculate D2E/DX2 analytically ! ! D58 D(21,14,15,22) 7.5248 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 133 maximum allowed number of steps= 138. 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 -1.308082 -1.594996 0.151908 2 8 0 -1.906217 -1.070269 1.315035 3 6 0 -2.350791 0.232282 1.012243 4 6 0 -2.007748 0.525435 -0.415636 5 6 0 -1.389066 -0.558763 -0.926107 6 1 0 -2.254951 1.481318 -0.878659 7 1 0 -0.987975 -0.738975 -1.924036 8 8 0 -2.899459 0.850689 1.904690 9 8 0 -0.859765 -2.723739 0.221748 10 6 0 0.543553 -0.424182 -0.899322 11 6 0 0.114152 -0.513372 0.517709 12 6 0 -0.238597 0.820054 1.157682 13 6 0 -0.663092 1.871338 0.201165 14 6 0 -0.402441 1.798354 -1.114049 15 6 0 0.287204 0.648673 -1.665037 16 1 0 -1.051688 0.655555 1.915270 17 1 0 -0.779989 -1.196461 0.561554 18 1 0 0.924428 -1.003368 1.122254 19 1 0 1.059686 -1.309525 -1.299818 20 1 0 -1.179304 2.738070 0.640395 21 1 0 -0.698441 2.595162 -1.811845 22 1 0 0.586831 0.695091 -2.722159 23 1 0 0.654288 1.211218 1.721391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.272964 1.409244 0.000000 4 C 2.303881 2.356226 1.497483 0.000000 5 C 1.497483 2.356226 2.303881 1.348641 0.000000 6 H 3.379695 3.382973 2.268212 1.090510 2.216740 7 H 2.268212 3.382973 3.379695 2.216740 1.090510 8 O 3.403836 2.241495 1.216522 2.506960 3.504462 9 O 1.216522 2.241495 3.403836 3.504462 2.506960 10 C 2.429906 3.364845 3.530192 2.764935 1.937485 11 C 1.823862 2.242266 2.622310 2.540219 2.084786 12 C 2.826278 2.525676 2.197270 2.385796 2.750799 13 C 3.526175 3.382177 2.488510 2.000000 2.775459 14 C 3.733317 4.048554 3.281732 2.164512 2.562177 15 C 3.298527 4.080035 3.781564 2.615912 2.194038 16 H 2.870569 2.017169 1.637770 2.522718 3.108347 17 H 0.778154 1.360900 2.170679 2.329639 1.729384 18 H 2.505134 2.837990 3.502284 3.646916 3.121812 19 H 2.792011 3.961222 4.399335 3.682120 2.588376 20 H 4.362415 3.935351 2.790990 2.587909 3.656096 21 H 4.667485 4.967040 4.035955 2.819123 3.347946 22 H 4.134665 5.062679 4.773842 3.475726 2.949936 23 H 3.766830 3.453475 3.239091 3.481899 3.783831 6 7 8 9 10 6 H 0.000000 7 H 2.761836 0.000000 8 O 2.925767 4.565078 0.000000 9 O 4.565078 2.925767 4.446254 0.000000 10 C 3.385703 1.869414 4.619752 2.917886 0.000000 11 C 3.397246 2.688438 3.586952 2.433481 1.483346 12 C 2.941027 3.533995 2.763900 3.717565 2.528072 13 C 1.962691 3.381680 2.990829 4.599329 2.817175 14 C 1.894126 2.727080 4.030626 4.737385 2.425012 15 C 2.788233 1.902296 4.789424 4.030962 1.342778 16 H 3.152105 4.085222 1.858076 3.784769 3.410653 17 H 3.379383 2.535884 3.238362 1.566656 2.117153 18 H 4.503972 3.606531 4.321092 2.637030 2.137122 19 H 4.353504 2.215421 5.532650 2.828331 1.100283 20 H 2.245878 4.324667 2.849488 5.487141 3.916478 21 H 2.129368 3.348564 4.658357 5.696686 3.389939 22 H 3.477409 2.274545 5.795356 4.737892 2.139481 23 H 3.911124 4.448529 3.576688 4.474949 3.091106 11 12 13 14 15 11 C 0.000000 12 C 1.520533 0.000000 13 C 2.528072 1.483346 0.000000 14 C 2.876383 2.478845 1.342778 0.000000 15 C 2.478845 2.876383 2.425012 1.449471 0.000000 16 H 2.163042 1.123440 2.137122 3.302163 3.822470 17 H 1.126064 2.171360 3.091106 3.452405 3.082390 18 H 1.123440 2.163042 3.410653 3.822470 3.302163 19 H 2.198022 3.501421 3.916478 3.439657 2.136505 20 H 3.501421 2.198022 1.100283 2.136505 3.439657 21 H 3.968640 3.490064 2.139481 1.099744 2.186748 22 H 3.490064 3.968640 3.389939 2.186748 1.099744 23 H 2.171360 1.126064 2.117153 3.082390 3.452405 16 17 18 19 20 16 H 0.000000 17 H 2.310050 0.000000 18 H 2.699247 1.804634 0.000000 19 H 4.319286 2.619521 2.445089 0.000000 20 H 2.445089 3.955528 4.319286 5.016027 0.000000 21 H 4.216425 4.473933 4.918542 4.312744 2.503024 22 H 4.918542 4.028515 4.216425 2.503024 4.312744 23 H 1.804634 3.033033 2.310050 3.955528 2.619521 21 22 23 21 H 0.000000 22 H 2.467968 0.000000 23 H 4.028515 4.473933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.103687 -1.118850 -0.344312 2 8 0 -1.822667 0.029300 0.044004 3 6 0 -1.088862 1.153719 -0.383991 4 6 0 0.149657 0.671353 -1.073810 5 6 0 0.140860 -0.677054 -1.050266 6 1 0 0.878557 1.366006 -1.492587 7 1 0 0.860542 -1.395350 -1.444372 8 8 0 -1.558414 2.247966 -0.134856 9 8 0 -1.587416 -2.197516 -0.057237 10 6 0 1.190261 -1.427038 0.395462 11 6 0 0.035319 -0.746656 1.030683 12 6 0 0.246864 0.733106 1.309206 13 6 0 1.249315 1.389246 0.434627 14 6 0 2.158573 0.694860 -0.268318 15 6 0 2.172427 -0.753905 -0.225259 16 1 0 -0.737644 1.265429 1.211770 17 1 0 -0.853202 -0.875120 0.350941 18 1 0 -0.218260 -1.265067 1.994563 19 1 0 1.178467 -2.526591 0.433740 20 1 0 1.225904 2.489195 0.420987 21 1 0 2.914568 1.191329 -0.893959 22 1 0 3.011533 -1.268298 -0.715911 23 1 0 0.583158 0.867775 2.375410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3147806 1.2006248 0.7998038 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.085667105936 -2.114319742594 -0.650654523464 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 O2 Shell 2 SP 6 bf 5 - 8 -3.444342188711 0.055368801358 0.083154569758 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.057650695125 2.180212916693 -0.725638644076 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 C4 Shell 4 SP 6 bf 13 - 16 0.282810664041 1.268674011163 -2.029206435259 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 C5 Shell 5 SP 6 bf 17 - 20 0.266187390696 -1.279446235888 -1.984715317874 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 H6 Shell 6 S 6 bf 21 - 21 1.660231577471 2.581378009774 -2.820579963678 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 H7 Shell 7 S 6 bf 22 - 22 1.626189361003 -2.636829802953 -2.729468119074 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 O8 Shell 8 SP 6 bf 23 - 26 -2.944976500752 4.248040249081 -0.254841412365 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -2.999780744535 -4.152702562621 -0.108161336710 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 2.249267027524 -2.696711100425 0.747315525406 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 C11 Shell 11 SP 6 bf 35 - 38 0.066742917296 -1.410974960388 1.947708490328 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 C12 Shell 12 SP 6 bf 39 - 42 0.466505246884 1.385369687023 2.474039955087 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 C13 Shell 13 SP 6 bf 43 - 46 2.360863933327 2.625294550994 0.821325915635 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 C14 Shell 14 SP 6 bf 47 - 50 4.079111376710 1.313094290394 -0.507046855149 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 C15 Shell 15 SP 6 bf 51 - 54 4.105291164318 -1.424674377773 -0.425678491829 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 H16 Shell 16 S 6 bf 55 - 55 -1.393945116219 2.391314766111 2.289914343968 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 H17 Shell 17 S 6 bf 56 - 56 -1.612317553865 -1.653736473357 0.663181976413 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 H18 Shell 18 S 6 bf 57 - 57 -0.412452418598 -2.390629811650 3.769178079362 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 H19 Shell 19 S 6 bf 58 - 58 2.226979214946 -4.774565947605 0.819649674768 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 H20 Shell 20 S 6 bf 59 - 59 2.316622211184 4.703896980203 0.795550849449 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 H21 Shell 21 S 6 bf 60 - 60 5.507735686959 2.251284601151 -1.689337781900 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 H22 Shell 22 S 6 bf 61 - 61 5.690971689916 -2.396735939003 -1.352875303545 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 H23 Shell 23 S 6 bf 62 - 62 1.102009300779 1.639857479598 4.488873965941 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 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 499.5438076271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.667121379592 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0139 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.37D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.92D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.73D-04 Max=7.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.60D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.71D-05 Max=3.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.16D-06 Max=6.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.62D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.72D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 16 RMS=2.31D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.11D-09 Max=4.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.79138 -1.50755 -1.47544 -1.37857 -1.25926 Alpha occ. eigenvalues -- -1.21187 -1.20552 -1.02096 -0.90517 -0.88459 Alpha occ. eigenvalues -- -0.84295 -0.83243 -0.73076 -0.69597 -0.66843 Alpha occ. eigenvalues -- -0.64567 -0.63814 -0.61112 -0.59633 -0.58328 Alpha occ. eigenvalues -- -0.57275 -0.55739 -0.55302 -0.54138 -0.49464 Alpha occ. eigenvalues -- -0.48434 -0.46919 -0.46010 -0.45055 -0.43521 Alpha occ. eigenvalues -- -0.42328 -0.41041 -0.35419 -0.34547 Alpha virt. eigenvalues -- -0.03130 -0.02308 0.01558 0.04161 0.05012 Alpha virt. eigenvalues -- 0.05588 0.07821 0.08931 0.09335 0.09831 Alpha virt. eigenvalues -- 0.10430 0.11055 0.11954 0.12465 0.12928 Alpha virt. eigenvalues -- 0.13238 0.14164 0.14513 0.14642 0.14937 Alpha virt. eigenvalues -- 0.15049 0.15190 0.16823 0.17252 0.18033 Alpha virt. eigenvalues -- 0.18241 0.21873 0.22029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.79138 -1.50755 -1.47544 -1.37857 -1.25926 1 1 C 1S 0.42022 0.33624 0.00370 0.08850 -0.01038 2 1PX 0.03444 -0.10066 -0.06811 -0.02598 -0.15298 3 1PY 0.06038 -0.11503 0.09814 -0.30726 -0.07822 4 1PZ 0.07771 0.08408 0.00718 0.02751 0.02278 5 2 O 1S 0.33905 0.16629 0.38390 -0.49161 0.11801 6 1PX 0.13583 0.02667 0.06716 -0.09753 -0.00118 7 1PY -0.05020 -0.11641 0.07026 -0.00237 0.00198 8 1PZ -0.02912 -0.00669 -0.04006 0.05272 -0.00344 9 3 C 1S 0.23278 -0.22479 0.40718 0.04827 0.01578 10 1PX 0.02249 -0.02440 -0.13163 -0.01835 0.06660 11 1PY -0.08736 -0.11536 0.10080 0.28705 -0.07776 12 1PZ 0.02590 -0.01951 0.06938 0.01192 0.00878 13 4 C 1S 0.23617 -0.21433 -0.02196 -0.05876 0.08758 14 1PX -0.03098 -0.02804 -0.09594 0.02961 0.04026 15 1PY -0.06408 -0.01693 0.05503 0.04584 0.09864 16 1PZ 0.06690 -0.05114 0.00753 -0.00549 0.04300 17 5 C 1S 0.29561 -0.07256 -0.13012 -0.04385 -0.20798 18 1PX -0.04936 -0.07929 -0.06346 0.02687 -0.01926 19 1PY 0.03194 -0.07645 0.01853 -0.05646 0.07282 20 1PZ 0.09471 0.00335 -0.03121 0.00108 -0.05302 21 6 H 1S 0.06352 -0.10059 -0.02944 0.00222 0.09019 22 7 H 1S 0.08604 -0.03936 -0.08046 0.01063 -0.11747 23 8 O 1S 0.07003 -0.29249 0.52910 0.47068 -0.20173 24 1PX 0.01965 -0.05658 0.06398 0.06064 0.00209 25 1PY -0.04245 0.09318 -0.17610 -0.09356 0.02764 26 1PZ 0.00029 0.01647 -0.02899 -0.02862 0.01776 27 9 O 1S 0.19989 0.44144 -0.06576 0.52294 0.27887 28 1PX 0.05633 0.06592 -0.02525 0.07233 -0.01056 29 1PY 0.10788 0.15644 -0.00968 0.11094 0.04738 30 1PZ -0.00358 -0.02364 0.00601 -0.03581 -0.01726 31 10 C 1S 0.20287 -0.12783 -0.25256 0.06701 -0.38765 32 1PX -0.05499 -0.04282 -0.01010 0.00079 0.01841 33 1PY 0.05869 -0.06018 -0.06119 0.00435 -0.01621 34 1PZ -0.02085 0.02358 0.03350 -0.00324 0.04270 35 11 C 1S 0.30664 -0.02804 -0.13558 0.02377 -0.18428 36 1PX -0.03003 -0.08966 -0.06989 0.01951 -0.05161 37 1PY 0.01756 -0.06361 0.01998 -0.03005 0.11029 38 1PZ -0.09726 -0.01538 0.03069 0.00251 0.07002 39 12 C 1S 0.19245 -0.19996 -0.05172 0.01825 0.23046 40 1PX -0.01134 -0.03843 -0.06209 0.01383 0.06383 41 1PY -0.04347 -0.02050 0.03639 0.01153 0.09726 42 1PZ -0.06158 0.05924 0.01017 0.00148 -0.05299 43 13 C 1S 0.14676 -0.29026 -0.13717 0.04551 0.45732 44 1PX -0.02899 0.00871 -0.03957 0.00493 0.01353 45 1PY -0.05143 0.06630 0.05708 -0.00441 -0.03366 46 1PZ -0.01446 0.03322 0.02220 -0.00116 -0.02813 47 14 C 1S 0.12244 -0.26993 -0.21338 0.04991 0.28461 48 1PX -0.04983 0.07494 0.04142 -0.00564 -0.08243 49 1PY -0.01952 0.01262 0.04337 -0.00613 0.12671 50 1PZ 0.01322 -0.02965 -0.02080 0.00835 0.05536 51 15 C 1S 0.13549 -0.20871 -0.25662 0.05959 -0.17663 52 1PX -0.06067 0.04604 0.06711 -0.01099 0.08592 53 1PY 0.01197 -0.04837 -0.01852 0.00095 0.13832 54 1PZ 0.01242 -0.01447 -0.02190 0.00826 -0.02854 55 16 H 1S 0.09096 -0.08880 0.06510 0.01640 0.08013 56 17 H 1S 0.30126 0.15386 -0.00045 -0.00444 -0.05994 57 18 H 1S 0.07739 0.00276 -0.03642 0.01533 -0.05657 58 19 H 1S 0.05465 -0.02206 -0.07004 0.02605 -0.13726 59 20 H 1S 0.03694 -0.08494 -0.02581 0.01795 0.15844 60 21 H 1S 0.02780 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50 V V V V V Eigenvalues -- 0.11055 0.11954 0.12465 0.12928 0.13238 1 1 C 1S 0.03741 -0.00664 -0.03372 0.07346 -0.04179 2 1PX 0.03031 -0.00954 -0.04744 0.05217 -0.04717 3 1PY 0.02821 -0.01376 0.00825 0.02807 0.01012 4 1PZ 0.06028 -0.01354 0.01671 0.05938 0.01908 5 2 O 1S 0.00338 0.00323 -0.00500 0.00812 -0.01250 6 1PX 0.00055 0.01624 0.00937 0.01278 -0.00709 7 1PY -0.01475 -0.00055 0.02054 0.01126 0.01261 8 1PZ -0.00963 -0.00340 -0.02148 -0.01153 -0.02743 9 3 C 1S 0.05209 -0.02137 -0.04534 -0.00411 -0.02790 10 1PX 0.06160 -0.02146 -0.03935 0.02764 -0.04416 11 1PY 0.02114 0.00911 0.02950 0.03226 0.02109 12 1PZ 0.01408 -0.02472 0.01052 -0.01483 0.00507 13 4 C 1S -0.02462 -0.05114 0.02568 0.02202 0.07820 14 1PX 0.05293 -0.04595 -0.01222 0.03364 0.04141 15 1PY 0.02668 0.03452 0.12408 -0.00365 0.11608 16 1PZ -0.10231 0.04317 0.02559 0.00933 -0.04121 17 5 C 1S 0.01945 0.06486 0.10588 -0.03351 0.10717 18 1PX 0.00533 0.03261 0.03044 -0.01058 0.03710 19 1PY 0.02910 0.03953 -0.03781 0.02898 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59 20 H 1S -0.10923 -0.29520 0.37443 -0.01997 -0.16030 60 21 H 1S 0.27127 0.06494 0.21027 -0.35240 0.00447 61 22 H 1S -0.12483 -0.15800 0.32350 0.10006 -0.06257 62 23 H 1S -0.13526 -0.01446 -0.02822 -0.32932 0.22006 51 52 53 54 55 V V V V V Eigenvalues -- 0.14164 0.14513 0.14642 0.14937 0.15049 1 1 C 1S -0.02919 0.04430 -0.01441 0.01436 0.07765 2 1PX 0.01021 -0.13651 0.09052 0.02351 0.09071 3 1PY -0.09937 0.17227 0.00900 -0.10689 -0.05985 4 1PZ 0.02326 0.11452 -0.05374 -0.04232 -0.02590 5 2 O 1S -0.01290 -0.02333 0.03696 -0.00761 0.00750 6 1PX -0.01039 -0.01082 0.04134 -0.00404 0.00402 7 1PY -0.13400 0.14830 0.05927 -0.11539 -0.04453 8 1PZ 0.00110 0.02338 -0.04076 0.01384 -0.00513 9 3 C 1S 0.02925 -0.02574 -0.02757 -0.02741 -0.05941 10 1PX -0.08818 -0.04058 0.10295 -0.08646 -0.02793 11 1PY -0.11661 0.09776 0.12496 -0.12360 -0.04796 12 1PZ 0.02107 0.00253 -0.10948 0.04602 0.01733 13 4 C 1S 0.36912 0.00630 -0.24917 0.12134 -0.06201 14 1PX 0.20988 0.05834 -0.08988 -0.09033 -0.21175 15 1PY 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-0.06022 35 11 C 1S 0.13080 0.17513 0.03903 0.01290 0.03610 36 1PX -0.05422 0.03753 -0.01700 0.14903 -0.04716 37 1PY 0.06262 -0.15751 0.03091 -0.20654 -0.01485 38 1PZ 0.21378 0.15223 0.14534 -0.14839 0.10315 39 12 C 1S -0.16052 -0.05817 -0.26913 -0.00632 -0.15211 40 1PX 0.10195 -0.09441 0.07606 -0.09593 -0.14042 41 1PY 0.11915 -0.00792 -0.06879 -0.23126 -0.02510 42 1PZ -0.26641 -0.16737 -0.28172 0.07055 -0.00491 43 13 C 1S -0.06104 -0.01434 0.02250 0.12086 0.06050 44 1PX 0.11187 -0.02026 0.00637 -0.19568 -0.03903 45 1PY 0.00637 0.07250 0.04911 0.24932 -0.33404 46 1PZ -0.05238 0.10118 0.00855 0.13995 0.05173 47 14 C 1S -0.04995 0.19480 -0.00748 0.15152 0.06465 48 1PX 0.00723 0.02674 -0.02300 0.00515 0.21652 49 1PY 0.00362 -0.00616 -0.10828 0.04346 0.02622 50 1PZ -0.00837 -0.08805 0.01072 0.02647 -0.17941 51 15 C 1S 0.04350 -0.09574 -0.15708 -0.23255 -0.04257 52 1PX -0.02424 -0.05077 -0.11068 -0.19134 0.19976 53 1PY 0.00281 -0.08085 0.04565 0.14762 -0.06897 54 1PZ 0.00600 0.05415 0.11589 0.07483 -0.11329 55 16 H 1S 0.12207 -0.04245 0.26018 0.03463 0.02117 56 17 H 1S -0.01447 -0.07939 0.04078 0.00701 -0.04160 57 18 H 1S -0.23042 -0.28107 -0.11744 0.04495 -0.11032 58 19 H 1S 0.05213 0.07028 -0.06149 0.05157 0.30128 59 20 H 1S 0.05098 -0.04717 -0.06456 -0.28739 0.22256 60 21 H 1S 0.04242 -0.18645 0.05315 -0.12104 -0.27801 61 22 H 1S -0.01472 0.10180 0.24195 0.38232 -0.16198 62 23 H 1S 0.28513 0.19310 0.38661 -0.00955 0.13797 56 57 58 59 60 V V V V V Eigenvalues -- 0.15190 0.16823 0.17252 0.18033 0.18241 1 1 C 1S -0.12093 0.03712 0.01062 0.03399 0.04384 2 1PX -0.05512 0.00965 -0.01046 -0.11288 -0.24083 3 1PY 0.01459 0.01527 0.04224 0.13635 0.29505 4 1PZ -0.01473 0.00567 0.01813 0.06000 0.11229 5 2 O 1S 0.00896 0.00242 0.00108 0.00852 0.01261 6 1PX 0.00786 -0.00008 0.00339 0.01650 0.01961 7 1PY 0.03113 0.00217 0.03307 0.21650 0.42985 8 1PZ -0.01355 0.02559 0.00167 -0.01050 -0.00972 9 3 C 1S 0.09597 0.02563 -0.00357 -0.04692 -0.06656 10 1PX 0.10052 0.02362 0.01155 0.12994 0.28579 11 1PY 0.06356 -0.02118 0.03661 0.16059 0.29974 12 1PZ -0.04452 0.00032 -0.01512 -0.08843 -0.15743 13 4 C 1S 0.02466 -0.02888 -0.00197 0.02083 0.04334 14 1PX 0.26316 0.01427 0.01535 0.00909 0.03133 15 1PY 0.07570 -0.00427 0.00410 -0.14688 -0.32458 16 1PZ -0.16436 -0.01052 0.01958 0.01983 -0.02305 17 5 C 1S -0.12710 -0.01090 0.01529 -0.03120 -0.06417 18 1PX -0.31119 -0.00081 -0.00356 -0.02030 -0.03270 19 1PY 0.18607 0.03561 -0.00907 -0.13146 -0.30274 20 1PZ 0.17733 -0.00666 -0.02766 -0.00634 0.03291 21 6 H 1S -0.25885 0.01633 -0.00045 0.05346 0.09382 22 7 H 1S 0.42914 0.02556 -0.02934 -0.03424 -0.06931 23 8 O 1S -0.01558 0.00876 -0.00761 -0.01109 -0.01633 24 1PX -0.05797 0.00825 -0.01821 -0.06031 -0.11752 25 1PY 0.04346 -0.01631 0.01321 -0.00191 -0.01354 26 1PZ 0.03732 0.01486 0.00581 0.03344 0.06749 27 9 O 1S 0.01163 0.00198 0.00842 0.00832 0.02410 28 1PX 0.03546 0.00329 0.02119 0.05303 0.12228 29 1PY 0.04771 -0.00018 0.01455 -0.00315 0.01344 30 1PZ -0.02047 0.00607 -0.00851 -0.02992 -0.06262 31 10 C 1S -0.03672 0.12434 0.17285 0.14179 -0.09271 32 1PX 0.08614 0.33285 0.21845 0.13156 -0.06894 33 1PY 0.26598 0.10419 -0.18352 0.28589 -0.12229 34 1PZ -0.07228 -0.21570 -0.13242 -0.07452 0.04797 35 11 C 1S -0.11537 0.16816 0.11258 -0.05654 0.00393 36 1PX 0.02592 0.03071 0.07076 -0.09233 0.05556 37 1PY -0.13639 -0.13991 0.00366 -0.08807 0.01701 38 1PZ -0.07312 0.07302 0.00380 0.03430 -0.03636 39 12 C 1S 0.04068 0.20490 -0.12609 0.04405 0.00696 40 1PX -0.16415 -0.01131 -0.06122 0.08500 -0.05222 41 1PY -0.16936 0.18905 0.00883 -0.10271 0.02884 42 1PZ 0.09411 0.01018 0.01708 -0.07876 0.03792 43 13 C 1S 0.07651 0.10294 -0.15168 -0.15004 0.09045 44 1PX -0.08483 0.32461 -0.18202 -0.12639 0.07399 45 1PY -0.09957 -0.09278 -0.17735 0.29403 -0.12549 46 1PZ 0.09865 -0.25583 0.16371 0.08596 -0.05900 47 14 C 1S 0.07051 -0.28270 -0.12423 0.12512 -0.07119 48 1PX 0.11832 0.06843 -0.12129 -0.32395 0.17370 49 1PY 0.11256 -0.26521 0.50598 -0.06293 0.00027 50 1PZ -0.11935 -0.05734 0.07259 0.27008 -0.11933 51 15 C 1S -0.07744 -0.28536 0.10899 -0.11895 0.06192 52 1PX 0.07781 0.10910 0.12515 0.34299 -0.18540 53 1PY 0.07751 0.23971 0.51842 -0.07659 0.01177 54 1PZ -0.02474 -0.07324 -0.10135 -0.23500 0.10680 55 16 H 1S -0.08295 -0.19461 0.03369 0.05477 -0.03771 56 17 H 1S 0.10556 -0.06982 -0.02962 -0.00754 0.01496 57 18 H 1S 0.08066 -0.18054 -0.05521 -0.02546 0.03296 58 19 H 1S 0.23616 0.00749 -0.23386 0.11598 -0.02732 59 20 H 1S 0.03373 0.00723 0.21627 -0.11345 0.02942 60 21 H 1S -0.20430 0.21046 0.00474 0.20476 -0.09098 61 22 H 1S 0.01402 0.18070 0.00447 -0.20920 0.10023 62 23 H 1S -0.04507 -0.13862 0.07316 0.01737 -0.02030 61 62 V V Eigenvalues -- 0.21873 0.22029 1 1 C 1S 0.16313 -0.22154 2 1PX -0.16068 0.29742 3 1PY -0.41362 0.34424 4 1PZ 0.08955 -0.15728 5 2 O 1S 0.03815 -0.00567 6 1PX 0.14466 -0.01411 7 1PY -0.00397 -0.16745 8 1PZ -0.07794 0.00734 9 3 C 1S 0.16966 0.19509 10 1PX -0.19219 -0.28640 11 1PY 0.47453 0.29456 12 1PZ 0.09886 0.15694 13 4 C 1S 0.05004 0.10235 14 1PX -0.08640 -0.08769 15 1PY -0.02354 -0.07159 16 1PZ 0.04810 0.05016 17 5 C 1S 0.02844 -0.09776 18 1PX -0.05872 0.08631 19 1PY 0.00734 -0.08325 20 1PZ 0.03111 -0.04680 21 6 H 1S 0.02303 0.01548 22 7 H 1S 0.01421 -0.02038 23 8 O 1S -0.15251 -0.13029 24 1PX -0.17723 -0.11054 25 1PY 0.40432 0.37361 26 1PZ 0.10299 0.06379 27 9 O 1S -0.13375 0.14660 28 1PX -0.16743 0.13906 29 1PY -0.35827 0.42209 30 1PZ 0.11460 -0.10473 31 10 C 1S -0.00145 -0.00397 32 1PX 0.01185 -0.00326 33 1PY -0.00631 0.01187 34 1PZ 0.00452 -0.00504 35 11 C 1S 0.01123 0.00449 36 1PX 0.00463 -0.01559 37 1PY 0.02230 -0.02731 38 1PZ -0.01002 -0.00300 39 12 C 1S 0.01019 0.02014 40 1PX -0.01439 -0.00624 41 1PY 0.01791 -0.00631 42 1PZ 0.00367 0.00500 43 13 C 1S 0.00112 0.00324 44 1PX 0.01623 0.01226 45 1PY -0.00400 0.00785 46 1PZ 0.00153 0.00112 47 14 C 1S -0.00247 0.00147 48 1PX 0.00075 0.00181 49 1PY -0.00366 -0.00764 50 1PZ -0.00838 -0.00367 51 15 C 1S 0.00004 -0.00461 52 1PX -0.00373 -0.00034 53 1PY 0.00287 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1S 0.76635 57 18 H 1S 0.86689 58 19 H 1S 0.84112 59 20 H 1S 0.84631 60 21 H 1S 0.85382 61 22 H 1S 0.85193 62 23 H 1S 0.87700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.573733 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.330622 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.640091 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.234424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.270080 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808777 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 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 C 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0.000000 9 O 0.000000 0.000000 6.371737 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.108429 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.220695 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208749 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 4.078516 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.167875 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.159687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833199 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.766346 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866886 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841115 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.846311 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853823 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851928 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876998 Mulliken charges: 1 1 C 0.426267 2 O -0.330622 3 C 0.359909 4 C -0.234424 5 C -0.270080 6 H 0.191223 7 H 0.199758 8 O -0.289737 9 O -0.371737 10 C -0.108429 11 C -0.220695 12 C -0.208749 13 C -0.078516 14 C -0.167875 15 C -0.159687 16 H 0.166801 17 H 0.233654 18 H 0.133114 19 H 0.158885 20 H 0.153689 21 H 0.146177 22 H 0.148072 23 H 0.123002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.659922 2 O -0.330622 3 C 0.359909 4 C -0.043201 5 C -0.070322 8 O -0.289737 9 O -0.371737 10 C 0.050456 11 C -0.087581 12 C 0.081053 13 C 0.075172 14 C -0.021698 15 C -0.011615 APT charges: 1 1 C 0.426267 2 O -0.330622 3 C 0.359909 4 C -0.234424 5 C -0.270080 6 H 0.191223 7 H 0.199758 8 O -0.289737 9 O -0.371737 10 C -0.108429 11 C -0.220695 12 C -0.208749 13 C -0.078516 14 C -0.167875 15 C -0.159687 16 H 0.166801 17 H 0.233654 18 H 0.133114 19 H 0.158885 20 H 0.153689 21 H 0.146177 22 H 0.148072 23 H 0.123002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659922 2 O -0.330622 3 C 0.359909 4 C -0.043201 5 C -0.070322 8 O -0.289737 9 O -0.371737 10 C 0.050456 11 C -0.087581 12 C 0.081053 13 C 0.075172 14 C -0.021698 15 C -0.011615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6177 Y= 0.4585 Z= 0.0963 Tot= 5.6372 N-N= 4.995438076271D+02 E-N=-8.977218854203D+02 KE=-4.795690171685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.791378 -1.636669 2 O -1.507546 -1.336480 3 O -1.475443 -1.283226 4 O -1.378569 -1.154917 5 O -1.259263 -1.148412 6 O -1.211871 -1.129010 7 O -1.205521 -1.078820 8 O -1.020957 -0.918364 9 O -0.905170 -0.846061 10 O -0.884588 -0.823579 11 O -0.842947 -0.767465 12 O -0.832427 -0.759671 13 O -0.730763 -0.677893 14 O -0.695968 -0.664755 15 O -0.668434 -0.623374 16 O -0.645668 -0.638996 17 O -0.638138 -0.593033 18 O -0.611119 -0.536288 19 O -0.596327 -0.546376 20 O -0.583277 -0.543146 21 O -0.572747 -0.520327 22 O -0.557392 -0.527515 23 O -0.553020 -0.524378 24 O -0.541382 -0.516554 25 O -0.494643 -0.468151 26 O -0.484337 -0.461402 27 O -0.469192 -0.450849 28 O -0.460097 -0.450739 29 O -0.450548 -0.432124 30 O -0.435211 -0.403572 31 O -0.423285 -0.399946 32 O -0.410410 -0.393799 33 O -0.354192 -0.359277 34 O -0.345466 -0.363280 35 V -0.031301 -0.296882 36 V -0.023076 -0.280249 37 V 0.015581 -0.264572 38 V 0.041610 -0.240379 39 V 0.050122 -0.244873 40 V 0.055883 -0.241685 41 V 0.078213 -0.262771 42 V 0.089312 -0.210552 43 V 0.093347 -0.258856 44 V 0.098310 -0.253332 45 V 0.104296 -0.256343 46 V 0.110545 -0.282848 47 V 0.119544 -0.259181 48 V 0.124652 -0.297169 49 V 0.129285 -0.274315 50 V 0.132375 -0.276000 51 V 0.141641 -0.246372 52 V 0.145125 -0.250269 53 V 0.146415 -0.274608 54 V 0.149372 -0.222173 55 V 0.150493 -0.244413 56 V 0.151899 -0.245478 57 V 0.168230 -0.199249 58 V 0.172521 -0.177387 59 V 0.180325 -0.174345 60 V 0.182410 -0.134890 61 V 0.218735 -0.087458 62 V 0.220294 -0.096267 Total kinetic energy from orbitals=-4.795690171685D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.390 0.888 117.031 -8.079 0.956 47.790 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 -0.371922651 -0.280537309 -0.291660773 2 8 -0.181781138 -0.005096053 0.107667314 3 6 -0.082608537 -0.020103100 -0.021623141 4 6 -0.107064055 0.000881571 0.009572637 5 6 -0.116167369 -0.058722222 -0.099082075 6 1 -0.049028702 -0.011187734 -0.011850723 7 1 -0.046383773 -0.025118568 -0.023550400 8 8 -0.042568914 0.010189638 0.013912969 9 8 -0.012842556 -0.162533660 -0.025451585 10 6 0.061049912 -0.004953980 0.011172537 11 6 0.235756758 0.121622263 0.048469640 12 6 0.082299091 0.025136094 0.016166508 13 6 0.028584864 0.024613813 0.039091351 14 6 0.087324519 0.023696972 -0.060269749 15 6 0.049234136 0.093686714 -0.022867311 16 1 0.048627056 0.013895166 0.031060646 17 1 0.408876611 0.255077047 0.274551841 18 1 0.001545395 -0.002150325 0.003657539 19 1 0.003195658 -0.003080883 -0.000027084 20 1 0.000338846 0.003663548 0.002929544 21 1 0.001490129 0.002205000 -0.001422393 22 1 0.000254630 0.000004038 -0.001467680 23 1 0.001790089 -0.001188029 0.001020388 ------------------------------------------------------------------- Cartesian Forces: Max 0.408876611 RMS 0.110996689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.148586540 RMS 0.174501517 Search for a saddle point. Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.49865 -0.25247 -0.10592 -0.03429 -0.02649 Eigenvalues --- -0.01766 -0.00549 0.00279 0.00871 0.01321 Eigenvalues --- 0.01728 0.01923 0.02257 0.02386 0.03708 Eigenvalues --- 0.04352 0.04849 0.05590 0.08328 0.09496 Eigenvalues --- 0.09686 0.10309 0.11042 0.12142 0.12403 Eigenvalues --- 0.13218 0.14455 0.15253 0.15725 0.20208 Eigenvalues --- 0.20546 0.21882 0.26762 0.29451 0.30884 Eigenvalues --- 0.31247 0.32267 0.32849 0.33086 0.34550 Eigenvalues --- 0.35294 0.35655 0.36005 0.36960 0.37395 Eigenvalues --- 0.37806 0.38638 0.39187 0.41623 0.44043 Eigenvalues --- 0.46034 0.50102 0.51913 0.55574 0.69498 Eigenvalues --- 0.71801 0.79739 0.85625 1.06344 1.19352 Eigenvalues --- 1.45298 4.83192 6.73894 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D43 1 -0.49261 -0.41727 -0.33656 -0.26718 -0.25234 D42 D8 A3 D9 D44 1 -0.23642 0.21374 -0.18945 0.18829 -0.15587 RFO step: Lambda0=2.262681074D-02 Lambda=-7.65511606D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.13278888 RMS(Int)= 0.00572536 Iteration 2 RMS(Cart)= 0.01684235 RMS(Int)= 0.00090658 Iteration 3 RMS(Cart)= 0.00018604 RMS(Int)= 0.00090357 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00090357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 0.17188 0.00000 0.03181 0.03226 2.69535 R2 2.82983 0.03298 0.00000 0.04553 0.04603 2.87586 R3 2.29889 0.14461 0.00000 0.01359 0.01359 2.31249 R4 1.47050 1.14859 0.00000 0.17182 0.17182 1.64232 R5 2.66309 0.01931 0.00000 0.00438 0.00406 2.66714 R6 2.82983 0.02739 0.00000 0.01224 0.01161 2.84144 R7 2.29889 0.03459 0.00000 0.00419 0.00419 2.30308 R8 2.54856 0.09221 0.00000 -0.06064 -0.06063 2.48793 R9 2.06076 0.00634 0.00000 -0.00252 -0.00252 2.05824 R10 2.06076 0.00864 0.00000 -0.01134 -0.01134 2.04943 R11 2.80312 0.07509 0.00000 0.00191 0.00176 2.80488 R12 2.53748 0.07063 0.00000 -0.04621 -0.04615 2.49133 R13 2.07923 0.00399 0.00000 -0.00433 -0.00433 2.07491 R14 2.87339 0.05708 0.00000 -0.00847 -0.00859 2.86480 R15 2.12795 0.65524 0.00000 0.06331 0.06331 2.19126 R16 2.12299 0.00402 0.00000 -0.00214 -0.00214 2.12085 R17 2.80312 0.02915 0.00000 -0.00358 -0.00367 2.79945 R18 2.12299 -0.01628 0.00000 -0.01696 -0.01696 2.10604 R19 2.12795 0.00152 0.00000 0.00111 0.00111 2.12906 R20 2.53748 0.05535 0.00000 -0.03306 -0.03295 2.50453 R21 2.07923 0.00390 0.00000 -0.00017 -0.00017 2.07906 R22 2.73910 -0.03319 0.00000 0.04499 0.04519 2.78429 R23 2.07822 0.00210 0.00000 -0.00182 -0.00182 2.07639 R24 2.07822 0.00148 0.00000 0.00201 0.00201 2.08022 A1 1.88973 -0.00870 0.00000 -0.03521 -0.03609 1.85364 A2 2.04262 -0.03270 0.00000 0.05908 0.05775 2.10037 A3 1.22691 0.19591 0.00000 0.03444 0.03686 1.26377 A4 2.35084 0.04142 0.00000 -0.02387 -0.02510 2.32574 A5 1.63210 0.45186 0.00000 0.04681 0.04757 1.67967 A6 1.76693 -0.37005 0.00000 -0.00021 -0.00015 1.76678 A7 1.87624 -0.00326 0.00000 -0.00323 -0.00289 1.87335 A8 1.88973 -0.00226 0.00000 0.01358 0.01277 1.90250 A9 2.04262 0.00647 0.00000 -0.00911 -0.00871 2.03391 A10 2.35084 -0.00420 0.00000 -0.00447 -0.00407 2.34677 A11 1.88454 0.03916 0.00000 -0.00990 -0.01035 1.87420 A12 2.12295 -0.02614 0.00000 0.00163 0.00185 2.12481 A13 2.27569 -0.01297 0.00000 0.00827 0.00849 2.28418 A14 1.88454 -0.02496 0.00000 0.03476 0.03382 1.91837 A15 2.12295 0.00944 0.00000 -0.06157 -0.06274 2.06022 A16 2.27569 0.01557 0.00000 0.02676 0.02472 2.30041 A17 2.13830 0.06263 0.00000 -0.02940 -0.02986 2.10844 A18 2.02098 -0.03457 0.00000 0.01016 0.01027 2.03125 A19 2.12338 -0.02687 0.00000 0.01847 0.01854 2.14192 A20 2.00039 -0.12041 0.00000 0.02452 0.02494 2.02532 A21 1.87919 0.08049 0.00000 -0.08361 -0.08416 1.79503 A22 1.90869 0.00842 0.00000 -0.01751 -0.01808 1.89061 A23 1.90855 0.25449 0.00000 0.06266 0.06317 1.97173 A24 1.90003 -0.04051 0.00000 0.01019 0.00982 1.90985 A25 1.86206 -0.18834 0.00000 0.00192 -0.00048 1.86158 A26 2.00039 0.05929 0.00000 0.00126 0.00080 2.00119 A27 1.90003 -0.02887 0.00000 0.01449 0.01458 1.91461 A28 1.90855 0.00056 0.00000 -0.01217 -0.01198 1.89658 A29 1.90869 0.03408 0.00000 -0.00627 -0.00605 1.90264 A30 1.87919 -0.06004 0.00000 0.00563 0.00563 1.88483 A31 1.86206 -0.00951 0.00000 -0.00355 -0.00356 1.85850 A32 2.13830 0.00246 0.00000 -0.01310 -0.01339 2.12491 A33 2.02098 -0.00169 0.00000 0.00403 0.00406 2.02504 A34 2.12338 -0.00155 0.00000 0.00977 0.00980 2.13318 A35 2.10342 -0.02578 0.00000 0.00916 0.00921 2.11263 A36 2.12923 0.01345 0.00000 -0.00087 -0.00091 2.12832 A37 2.05054 0.01235 0.00000 -0.00828 -0.00831 2.04222 A38 2.10342 0.00079 0.00000 0.01242 0.01237 2.11579 A39 2.12923 -0.00038 0.00000 0.00046 0.00044 2.12966 A40 2.05054 -0.00045 0.00000 -0.01289 -0.01291 2.03763 A41 2.54822 0.72701 0.00000 0.11310 0.11310 2.66132 D1 -0.00017 -0.12965 0.00000 -0.04631 -0.04486 -0.04503 D2 3.14136 0.12115 0.00000 0.02827 0.03291 -3.10891 D3 1.52089 0.44700 0.00000 0.03122 0.03144 1.55233 D4 0.00011 0.11287 0.00000 0.07172 0.07153 0.07164 D5 3.14105 0.18816 0.00000 -0.01641 -0.01458 3.12647 D6 -3.14141 -0.20138 0.00000 -0.02173 -0.02066 3.12111 D7 -0.00047 -0.12609 0.00000 -0.10987 -0.10677 -0.10724 D8 -1.22860 -0.24266 0.00000 0.01818 0.01829 -1.21032 D9 1.91234 -0.16737 0.00000 -0.06996 -0.06782 1.84451 D10 -2.50338 -0.12330 0.00000 0.03822 0.03703 -2.46635 D11 -0.61561 -0.30412 0.00000 -0.01775 -0.01706 -0.63267 D12 1.77439 -0.21084 0.00000 -0.02649 -0.02599 1.74841 D13 0.00017 0.10053 0.00000 0.00759 0.00838 0.00855 D14 -3.14136 0.02083 0.00000 0.00990 0.01041 -3.13095 D15 -0.00011 -0.03022 0.00000 0.03822 0.03748 0.03737 D16 -3.14105 -0.10408 0.00000 0.03422 0.03464 -3.10641 D17 3.14141 0.06964 0.00000 0.03532 0.03494 -3.10683 D18 0.00047 -0.00422 0.00000 0.03131 0.03210 0.03257 D19 0.00000 -0.04899 0.00000 -0.06516 -0.06509 -0.06509 D20 -3.14086 -0.13315 0.00000 0.03340 0.03696 -3.10391 D21 3.14086 0.03356 0.00000 -0.06070 -0.06191 3.07896 D22 0.00000 -0.05059 0.00000 0.03786 0.04014 0.04014 D23 -0.31534 -0.06054 0.00000 -0.02115 -0.02120 -0.33653 D24 1.81227 0.24584 0.00000 0.01374 0.01275 1.82501 D25 -2.45410 0.07139 0.00000 -0.03842 -0.03773 -2.49184 D26 2.86049 -0.09887 0.00000 0.00348 0.00334 2.86383 D27 -1.29509 0.20752 0.00000 0.03837 0.03728 -1.25781 D28 0.72173 0.03307 0.00000 -0.01379 -0.01320 0.70852 D29 0.02896 0.04922 0.00000 0.03144 0.03118 0.06014 D30 -3.11350 0.00742 0.00000 0.01646 0.01625 -3.09725 D31 3.13433 0.08975 0.00000 0.00514 0.00481 3.13915 D32 -0.00813 0.04795 0.00000 -0.00983 -0.01012 -0.01824 D33 0.43587 0.04570 0.00000 -0.00674 -0.00676 0.42911 D34 2.57931 0.10969 0.00000 -0.00294 -0.00285 2.57646 D35 -1.67566 0.08248 0.00000 -0.00582 -0.00570 -1.68136 D36 -1.67566 -0.16580 0.00000 0.03810 0.03793 -1.63772 D37 0.46778 -0.10181 0.00000 0.04190 0.04184 0.50963 D38 2.49600 -0.12902 0.00000 0.03902 0.03899 2.53499 D39 2.57931 -0.05882 0.00000 -0.00458 -0.00495 2.57436 D40 -1.56043 0.00517 0.00000 -0.00079 -0.00104 -1.56147 D41 0.46778 -0.02205 0.00000 -0.00367 -0.00389 0.46389 D42 -0.14366 0.00299 0.00000 -0.19226 -0.19087 -0.33454 D43 2.03996 0.06868 0.00000 -0.17670 -0.17786 1.86210 D44 -2.19101 0.04947 0.00000 -0.13091 -0.13114 -2.32215 D45 -0.31534 -0.03333 0.00000 0.03841 0.03834 -0.27699 D46 2.86049 -0.00784 0.00000 0.01528 0.01523 2.87572 D47 -2.45410 -0.06376 0.00000 0.02337 0.02333 -2.43077 D48 0.72173 -0.03826 0.00000 0.00023 0.00022 0.72195 D49 1.81227 -0.03776 0.00000 0.02778 0.02766 1.83993 D50 -1.29509 -0.01227 0.00000 0.00465 0.00455 -1.29054 D51 0.02896 -0.01651 0.00000 -0.02547 -0.02559 0.00337 D52 -3.11350 0.01113 0.00000 -0.01990 -0.02009 -3.13359 D53 3.13433 -0.04348 0.00000 -0.00114 -0.00119 3.13315 D54 -0.00813 -0.01583 0.00000 0.00442 0.00431 -0.00381 D55 0.12967 0.00206 0.00000 -0.00929 -0.00945 0.12022 D56 -3.01109 0.04202 0.00000 0.00502 0.00472 -3.00637 D57 -3.01109 -0.02437 0.00000 -0.01462 -0.01470 -3.02578 D58 0.13133 0.01559 0.00000 -0.00030 -0.00052 0.13081 Item Value Threshold Converged? Maximum Force 1.148587 0.000450 NO RMS Force 0.174502 0.000300 NO Maximum Displacement 0.548669 0.001800 NO RMS Displacement 0.144685 0.001200 NO Predicted change in Energy=-3.304849D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343605 -1.613793 0.076741 2 8 0 -1.908075 -1.170551 1.309336 3 6 0 -2.450127 0.113329 1.086051 4 6 0 -2.229869 0.494575 -0.351663 5 6 0 -1.640094 -0.523390 -0.942625 6 1 0 -2.540055 1.463078 -0.741645 7 1 0 -1.278318 -0.660588 -1.955768 8 8 0 -2.970397 0.658753 2.043735 9 8 0 -0.834873 -2.723630 -0.006520 10 6 0 0.660840 -0.433538 -0.848553 11 6 0 0.171442 -0.445242 0.552672 12 6 0 -0.193513 0.903207 1.141496 13 6 0 -0.562476 1.933999 0.143547 14 6 0 -0.278096 1.792333 -1.143151 15 6 0 0.418528 0.592775 -1.639774 16 1 0 -1.031963 0.782397 1.865679 17 1 0 -0.727047 -1.176763 0.505880 18 1 0 0.951352 -0.934186 1.194737 19 1 0 1.175760 -1.340035 -1.193098 20 1 0 -1.074836 2.824796 0.536475 21 1 0 -0.543664 2.558160 -1.884973 22 1 0 0.736191 0.605050 -2.693677 23 1 0 0.685430 1.288851 1.731478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426317 0.000000 3 C 2.286055 1.411391 0.000000 4 C 2.326846 2.373840 1.503624 0.000000 5 C 1.521838 2.358381 2.275322 1.316557 0.000000 6 H 3.401233 3.397341 2.273848 1.089174 2.190064 7 H 2.245875 3.364159 3.350336 2.193856 1.084512 8 O 3.417599 2.239246 1.218740 2.512622 3.476422 9 O 1.223715 2.301151 3.442542 3.524483 2.523040 10 C 2.503392 3.434967 3.704035 3.076442 2.304609 11 C 1.971646 2.328734 2.732969 2.732649 2.350252 12 C 2.965081 2.695991 2.391503 2.557978 2.910556 13 C 3.633381 3.578817 2.786823 2.257737 2.894787 14 C 3.771623 4.177344 3.536399 2.473873 2.694034 15 C 3.304615 4.149657 3.986123 2.946672 2.443311 16 H 3.006518 2.211582 1.751189 2.536618 3.156180 17 H 0.869080 1.428428 2.229337 2.405665 1.832681 18 H 2.641706 2.871467 3.560781 3.814824 3.384179 19 H 2.834543 3.975039 4.522592 3.958802 2.942563 20 H 4.470421 4.153841 3.089582 2.748240 3.703728 21 H 4.679041 5.095931 4.294041 3.074526 3.403841 22 H 4.113883 5.115566 4.967974 3.780839 3.160110 23 H 3.909026 3.599046 3.410300 3.670058 3.980341 6 7 8 9 10 6 H 0.000000 7 H 2.752460 0.000000 8 O 2.930951 4.538702 0.000000 9 O 4.580020 2.872691 4.494945 0.000000 10 C 3.722139 2.244507 4.769100 2.861939 0.000000 11 C 3.559377 2.905245 3.648729 2.552727 1.484278 12 C 3.060381 3.635285 2.929996 3.857879 2.545016 13 C 2.217240 3.413420 3.321904 4.668000 2.843589 14 C 2.320792 2.770850 4.323162 4.689973 2.433699 15 C 3.212052 2.133086 5.005737 3.903470 1.318357 16 H 3.088011 4.092231 1.950517 3.979472 3.422154 17 H 3.436871 2.574888 3.281271 1.633088 2.076801 18 H 4.656864 3.869363 4.317218 2.799238 2.123695 19 H 4.676380 2.658159 5.626976 2.713843 1.097993 20 H 2.373759 4.289590 3.249111 5.580095 3.943047 21 H 2.547937 3.302283 4.993148 5.613439 3.387515 22 H 3.909019 2.490903 6.015376 4.557320 2.118685 23 H 4.068225 4.610033 3.722848 4.629467 3.102224 11 12 13 14 15 11 C 0.000000 12 C 1.515989 0.000000 13 C 2.523253 1.481407 0.000000 14 C 2.843351 2.453020 1.325343 0.000000 15 C 2.438309 2.864685 2.437515 1.473383 0.000000 16 H 2.163162 1.114466 2.124228 3.262107 3.798431 17 H 1.159566 2.239407 3.136114 3.425842 3.007896 18 H 1.122307 2.165540 3.409275 3.796205 3.263428 19 H 2.203865 3.515305 3.940479 3.453682 2.123364 20 H 3.499517 2.198928 1.100193 2.126480 3.456604 21 H 3.933690 3.467130 2.122458 1.098780 2.201971 22 H 3.458445 3.957499 3.391531 2.200579 1.100806 23 H 2.158900 1.126651 2.120144 3.073333 3.452695 16 17 18 19 20 16 H 0.000000 17 H 2.404233 0.000000 18 H 2.707463 1.830408 0.000000 19 H 4.328380 2.556141 2.432454 0.000000 20 H 2.437215 4.016761 4.320728 5.040081 0.000000 21 H 4.178417 4.438408 4.890417 4.316368 2.493321 22 H 4.893419 3.943741 4.187518 2.495659 4.317519 23 H 1.795535 3.094582 2.302324 3.962905 2.624061 21 22 23 21 H 0.000000 22 H 2.471168 0.000000 23 H 4.024990 4.477964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.848692 -1.337034 -0.309432 2 8 0 -1.812034 -0.410757 0.188930 3 6 0 -1.478177 0.860590 -0.325112 4 6 0 -0.258561 0.732145 -1.195126 5 6 0 0.069716 -0.542440 -1.226568 6 1 0 0.198234 1.597804 -1.672905 7 1 0 0.891350 -1.065786 -1.703216 8 8 0 -2.194630 1.788203 0.008886 9 8 0 -0.935187 -2.526469 -0.035128 10 6 0 1.531085 -1.156632 0.446271 11 6 0 0.316912 -0.618923 1.109396 12 6 0 0.274191 0.884156 1.302136 13 6 0 1.107097 1.653478 0.348733 14 6 0 2.051421 1.073314 -0.378037 15 6 0 2.311909 -0.372886 -0.270750 16 1 0 -0.779180 1.241767 1.234621 17 1 0 -0.540745 -1.013393 0.436037 18 1 0 0.204239 -1.126170 2.104172 19 1 0 1.700899 -2.237238 0.541364 20 1 0 0.901460 2.732676 0.289816 21 1 0 2.675996 1.642086 -1.080691 22 1 0 3.194075 -0.758337 -0.804589 23 1 0 0.627072 1.124162 2.344832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678824 1.0956796 0.7643245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 490.2252414283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992962 0.004699 -0.035828 -0.112782 Ang= 13.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.361109065545 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0076 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 -0.278628702 -0.181941721 -0.196775934 2 8 -0.136718837 -0.011297989 0.081171909 3 6 -0.042453913 -0.012084534 -0.005264904 4 6 -0.065246606 0.014707034 0.019786139 5 6 -0.046342442 -0.052288007 -0.066387478 6 1 -0.016304037 -0.002229385 -0.002399720 7 1 -0.017527634 -0.007278905 -0.013415540 8 8 -0.025579029 0.001449565 0.008276171 9 8 -0.016991588 -0.111132685 -0.026473501 10 6 0.040644792 -0.011412355 0.018973886 11 6 0.157708792 0.084129651 0.021072977 12 6 0.038263164 0.009469329 0.002061808 13 6 0.016728869 0.018757185 0.029542856 14 6 0.036125201 -0.002965073 -0.042559924 15 6 0.008572762 0.061924557 -0.024250958 16 1 0.026372138 0.009315685 0.019447452 17 1 0.318928906 0.194645125 0.173667043 18 1 -0.002037095 -0.002478577 0.004056168 19 1 0.001630796 -0.003384170 0.000332111 20 1 0.000727792 0.002250009 0.001851785 21 1 0.000923924 0.000561070 -0.002016510 22 1 -0.000139568 0.001350286 -0.001105670 23 1 0.001342314 -0.000066096 0.000409835 ------------------------------------------------------------------- Cartesian Forces: Max 0.318928906 RMS 0.078212001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.739725129 RMS 0.095626424 Search for a saddle point. Step number 2 out of a maximum of 133 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 --- -0.50525 -0.23249 -0.05631 -0.03999 -0.02277 Eigenvalues --- -0.00762 -0.00212 0.00870 0.01151 0.01335 Eigenvalues --- 0.01729 0.01936 0.02313 0.02408 0.03730 Eigenvalues --- 0.04352 0.04955 0.05593 0.08350 0.09509 Eigenvalues --- 0.10082 0.10602 0.11376 0.12240 0.12616 Eigenvalues --- 0.14438 0.14608 0.15398 0.16886 0.20192 Eigenvalues --- 0.21089 0.21855 0.27371 0.29445 0.31210 Eigenvalues --- 0.31348 0.32578 0.33035 0.33483 0.34917 Eigenvalues --- 0.35398 0.35702 0.36376 0.36959 0.37518 Eigenvalues --- 0.38152 0.38845 0.39711 0.41860 0.44047 Eigenvalues --- 0.46027 0.50141 0.52363 0.55763 0.70071 Eigenvalues --- 0.72833 0.79754 0.86058 1.04839 1.19329 Eigenvalues --- 1.43521 4.82122 7.04275 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D43 A41 1 -0.48734 -0.40860 -0.32980 -0.26930 -0.26584 D42 D8 D9 A3 D44 1 -0.24310 0.21369 0.18422 -0.18031 -0.16574 RFO step: Lambda0=7.858816218D-03 Lambda=-3.51243610D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.11025435 RMS(Int)= 0.00500312 Iteration 2 RMS(Cart)= 0.01370916 RMS(Int)= 0.00097401 Iteration 3 RMS(Cart)= 0.00013254 RMS(Int)= 0.00097221 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00097221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69535 0.12440 0.00000 0.02584 0.02620 2.72155 R2 2.87586 0.02992 0.00000 0.01924 0.01941 2.89526 R3 2.31249 0.09553 0.00000 0.00305 0.00305 2.31553 R4 1.64232 0.73973 0.00000 0.17442 0.17442 1.81674 R5 2.66714 0.01026 0.00000 -0.01953 -0.01964 2.64750 R6 2.84144 0.01864 0.00000 0.01163 0.01117 2.85261 R7 2.30308 0.01807 0.00000 0.00426 0.00426 2.30734 R8 2.48793 0.07076 0.00000 0.04833 0.04838 2.53631 R9 2.05824 0.00352 0.00000 0.00432 0.00432 2.06256 R10 2.04943 0.00761 0.00000 0.00083 0.00083 2.05026 R11 2.80488 0.03784 0.00000 -0.00765 -0.00767 2.79720 R12 2.49133 0.05322 0.00000 0.03316 0.03314 2.52447 R13 2.07491 0.00345 0.00000 0.00014 0.00014 2.07504 R14 2.86480 0.02726 0.00000 -0.02796 -0.02801 2.83679 R15 2.19126 0.36003 0.00000 0.02487 0.02487 2.21613 R16 2.12085 0.00198 0.00000 -0.00208 -0.00208 2.11878 R17 2.79945 0.01805 0.00000 0.00764 0.00768 2.80714 R18 2.10604 -0.00821 0.00000 -0.00697 -0.00697 2.09907 R19 2.12906 0.00124 0.00000 0.00149 0.00149 2.13055 R20 2.50453 0.03775 0.00000 0.03399 0.03403 2.53857 R21 2.07906 0.00214 0.00000 0.00365 0.00365 2.08271 R22 2.78429 -0.02419 0.00000 -0.04775 -0.04774 2.73655 R23 2.07639 0.00153 0.00000 -0.00001 -0.00001 2.07639 R24 2.08022 0.00103 0.00000 0.00140 0.00140 2.08162 A1 1.85364 -0.01665 0.00000 0.00110 -0.00006 1.85358 A2 2.10037 -0.00790 0.00000 0.04318 0.03947 2.13983 A3 1.26377 0.15298 0.00000 0.06174 0.06246 1.32623 A4 2.32574 0.01147 0.00000 -0.05281 -0.05374 2.27200 A5 1.67967 0.19192 0.00000 -0.01294 -0.01294 1.66674 A6 1.76678 -0.16711 0.00000 0.06154 0.06149 1.82827 A7 1.87335 0.00239 0.00000 -0.00148 -0.00126 1.87209 A8 1.90250 0.00159 0.00000 0.01881 0.01818 1.92068 A9 2.03391 0.00144 0.00000 -0.01518 -0.01491 2.01900 A10 2.34677 -0.00293 0.00000 -0.00366 -0.00338 2.34339 A11 1.87420 0.02054 0.00000 -0.01237 -0.01306 1.86114 A12 2.12481 -0.01340 0.00000 -0.01357 -0.01380 2.11100 A13 2.28418 -0.00725 0.00000 0.02583 0.02534 2.30952 A14 1.91837 -0.01261 0.00000 -0.01102 -0.01147 1.90689 A15 2.06022 0.00429 0.00000 -0.05290 -0.05286 2.00735 A16 2.30041 0.01128 0.00000 0.05793 0.05623 2.35664 A17 2.10844 0.02893 0.00000 -0.00608 -0.00646 2.10198 A18 2.03125 -0.01786 0.00000 0.02041 0.02040 2.05165 A19 2.14192 -0.01035 0.00000 -0.01276 -0.01276 2.12915 A20 2.02532 -0.05619 0.00000 0.03874 0.03865 2.06398 A21 1.79503 0.01516 0.00000 -0.11223 -0.11201 1.68302 A22 1.89061 0.00733 0.00000 0.00307 0.00164 1.89225 A23 1.97173 0.13274 0.00000 0.03869 0.03894 2.01066 A24 1.90985 -0.01897 0.00000 0.01809 0.01720 1.92705 A25 1.86158 -0.08501 0.00000 0.00564 0.00406 1.86564 A26 2.00119 0.02665 0.00000 -0.03128 -0.03147 1.96972 A27 1.91461 -0.00845 0.00000 0.01712 0.01713 1.93175 A28 1.89658 -0.00235 0.00000 0.00598 0.00611 1.90269 A29 1.90264 0.01145 0.00000 0.00463 0.00482 1.90746 A30 1.88483 -0.02338 0.00000 0.01292 0.01300 1.89783 A31 1.85850 -0.00655 0.00000 -0.00811 -0.00824 1.85026 A32 2.12491 0.00451 0.00000 0.02051 0.02029 2.14520 A33 2.02504 -0.00304 0.00000 -0.00672 -0.00668 2.01836 A34 2.13318 -0.00155 0.00000 -0.01397 -0.01393 2.11925 A35 2.11263 -0.01276 0.00000 -0.00260 -0.00284 2.10979 A36 2.12832 0.00794 0.00000 -0.00310 -0.00304 2.12527 A37 2.04222 0.00476 0.00000 0.00577 0.00582 2.04805 A38 2.11579 -0.00183 0.00000 -0.00423 -0.00448 2.11131 A39 2.12966 0.00248 0.00000 -0.00362 -0.00354 2.12612 A40 2.03763 -0.00093 0.00000 0.00804 0.00812 2.04575 A41 2.66132 0.30492 0.00000 0.09321 0.09321 2.75453 D1 -0.04503 -0.07025 0.00000 -0.01920 -0.01985 -0.06488 D2 -3.10891 0.07654 0.00000 0.08008 0.08525 -3.02366 D3 1.55233 0.18659 0.00000 -0.01617 -0.01611 1.53622 D4 0.07164 0.06951 0.00000 0.05883 0.05870 0.13034 D5 3.12647 0.10051 0.00000 0.00061 0.00321 3.12968 D6 3.12111 -0.10606 0.00000 -0.05202 -0.05099 3.07013 D7 -0.10724 -0.07506 0.00000 -0.11024 -0.10647 -0.21371 D8 -1.21032 -0.14135 0.00000 -0.00201 -0.00284 -1.21315 D9 1.84451 -0.11035 0.00000 -0.06023 -0.05832 1.78619 D10 -2.46635 -0.05030 0.00000 0.04760 0.04904 -2.41731 D11 -0.63267 -0.12087 0.00000 0.05434 0.05425 -0.57842 D12 1.74841 -0.09249 0.00000 0.01450 0.01315 1.76156 D13 0.00855 0.04855 0.00000 -0.02187 -0.02171 -0.01316 D14 -3.13095 0.01128 0.00000 -0.01087 -0.01031 -3.14126 D15 0.03737 -0.00387 0.00000 0.06002 0.05966 0.09703 D16 -3.10641 -0.04794 0.00000 0.00761 0.00954 -3.09687 D17 -3.10683 0.04286 0.00000 0.04622 0.04529 -3.06154 D18 0.03257 -0.00121 0.00000 -0.00619 -0.00482 0.02775 D19 -0.06509 -0.04102 0.00000 -0.07034 -0.06947 -0.13456 D20 -3.10391 -0.07697 0.00000 0.00695 0.01053 -3.09338 D21 3.07896 0.00856 0.00000 -0.01132 -0.01126 3.06770 D22 0.04014 -0.02740 0.00000 0.06597 0.06875 0.10889 D23 -0.33653 -0.03358 0.00000 0.05057 0.05113 -0.28541 D24 1.82501 0.11180 0.00000 0.03967 0.03923 1.86424 D25 -2.49184 0.02615 0.00000 -0.00379 -0.00327 -2.49511 D26 2.86383 -0.04666 0.00000 0.02194 0.02235 2.88618 D27 -1.25781 0.09871 0.00000 0.01104 0.01045 -1.24736 D28 0.70852 0.01306 0.00000 -0.03242 -0.03205 0.67648 D29 0.06014 0.02792 0.00000 -0.03693 -0.03635 0.02379 D30 -3.09725 0.00669 0.00000 -0.02183 -0.02140 -3.11865 D31 3.13915 0.04172 0.00000 -0.00529 -0.00512 3.13403 D32 -0.01824 0.02049 0.00000 0.00981 0.00983 -0.00841 D33 0.42911 0.02158 0.00000 -0.03754 -0.03776 0.39135 D34 2.57646 0.04941 0.00000 -0.04076 -0.04115 2.53532 D35 -1.68136 0.03560 0.00000 -0.03767 -0.03794 -1.71929 D36 -1.63772 -0.06100 0.00000 0.05358 0.05387 -1.58385 D37 0.50963 -0.03317 0.00000 0.05035 0.05049 0.56012 D38 2.53499 -0.04698 0.00000 0.05345 0.05370 2.58869 D39 2.57436 -0.02539 0.00000 0.00974 0.00988 2.58424 D40 -1.56147 0.00244 0.00000 0.00651 0.00650 -1.55498 D41 0.46389 -0.01137 0.00000 0.00961 0.00971 0.47360 D42 -0.33454 -0.00718 0.00000 -0.17837 -0.17772 -0.51226 D43 1.86210 0.01188 0.00000 -0.18499 -0.18534 1.67676 D44 -2.32215 0.01065 0.00000 -0.13587 -0.13617 -2.45832 D45 -0.27699 -0.01035 0.00000 -0.00032 -0.00040 -0.27739 D46 2.87572 -0.00240 0.00000 0.01759 0.01763 2.89335 D47 -2.43077 -0.02722 0.00000 -0.00401 -0.00408 -2.43485 D48 0.72195 -0.01928 0.00000 0.01390 0.01395 0.73590 D49 1.83993 -0.01298 0.00000 -0.00377 -0.00391 1.83601 D50 -1.29054 -0.00503 0.00000 0.01414 0.01411 -1.27643 D51 0.00337 -0.01359 0.00000 0.03020 0.03014 0.03351 D52 -3.13359 0.00201 0.00000 0.01194 0.01209 -3.12150 D53 3.13315 -0.02204 0.00000 0.01124 0.01116 -3.13888 D54 -0.00381 -0.00644 0.00000 -0.00702 -0.00689 -0.01070 D55 0.12022 0.00174 0.00000 -0.01144 -0.01120 0.10902 D56 -3.00637 0.02187 0.00000 -0.02568 -0.02539 -3.03176 D57 -3.02578 -0.01311 0.00000 0.00594 0.00606 -3.01973 D58 0.13081 0.00701 0.00000 -0.00831 -0.00813 0.12268 Item Value Threshold Converged? Maximum Force 0.739725 0.000450 NO RMS Force 0.095626 0.000300 NO Maximum Displacement 0.449179 0.001800 NO RMS Displacement 0.119371 0.001200 NO Predicted change in Energy=-1.650108D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370270 -1.613287 0.013323 2 8 0 -1.939770 -1.279247 1.293247 3 6 0 -2.530875 -0.015229 1.168158 4 6 0 -2.331877 0.512805 -0.231944 5 6 0 -1.751630 -0.472145 -0.935208 6 1 0 -2.686949 1.505855 -0.513122 7 1 0 -1.380045 -0.575014 -1.949338 8 8 0 -3.065189 0.421058 2.175622 9 8 0 -0.886869 -2.713191 -0.227430 10 6 0 0.707074 -0.451416 -0.803251 11 6 0 0.214967 -0.371716 0.590492 12 6 0 -0.171412 0.974048 1.131904 13 6 0 -0.506228 1.951081 0.064228 14 6 0 -0.175372 1.765886 -1.224505 15 6 0 0.502961 0.559941 -1.651839 16 1 0 -1.030973 0.884124 1.829686 17 1 0 -0.669652 -1.130649 0.461033 18 1 0 0.968725 -0.861191 1.260843 19 1 0 1.213145 -1.376008 -1.111099 20 1 0 -1.024789 2.864209 0.398841 21 1 0 -0.416195 2.509978 -1.996284 22 1 0 0.840443 0.516122 -2.699495 23 1 0 0.683318 1.383573 1.742514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440180 0.000000 3 C 2.287889 1.400997 0.000000 4 C 2.346298 2.385667 1.509538 0.000000 5 C 1.532107 2.377566 2.289135 1.342160 0.000000 6 H 3.426345 3.402651 2.272610 1.091460 2.228332 7 H 2.220393 3.365055 3.369948 2.244723 1.084951 8 O 3.418603 2.221754 1.220993 2.518439 3.492923 9 O 1.225328 2.340354 3.453899 3.534844 2.504206 10 C 2.516365 3.476549 3.815891 3.239034 2.462330 11 C 2.094659 2.441387 2.828502 2.818722 2.491054 12 C 3.063133 2.868878 2.558720 2.596235 2.976829 13 C 3.667953 3.741730 3.030549 2.342936 2.902054 14 C 3.791940 4.327241 3.800737 2.684382 2.752647 15 C 3.317330 4.245360 4.181789 3.170904 2.581074 16 H 3.106664 2.407042 1.869803 2.465877 3.162823 17 H 0.961379 1.525733 2.282178 2.438063 1.885151 18 H 2.755513 2.938565 3.601589 3.874307 3.517716 19 H 2.827482 3.966247 4.589598 4.111899 3.104480 20 H 4.507322 4.336517 3.339357 2.763235 3.665957 21 H 4.685093 5.244094 4.567520 3.281987 3.435452 22 H 4.096464 5.186032 5.158184 4.019010 3.287587 23 H 4.023492 3.764710 3.552122 3.707846 4.067290 6 7 8 9 10 6 H 0.000000 7 H 2.846179 0.000000 8 O 2.923900 4.565870 0.000000 9 O 4.595896 2.789263 4.510350 0.000000 10 C 3.928674 2.384294 4.885168 2.826278 0.000000 11 C 3.628271 3.006016 3.728344 2.713954 1.480217 12 C 3.052352 3.654373 3.125554 3.994422 2.559006 13 C 2.299369 3.346514 3.653387 4.688857 2.827829 14 C 2.623300 2.730647 4.660523 4.643546 2.423344 15 C 3.516668 2.218635 5.234543 3.830661 1.335892 16 H 2.935567 4.065951 2.114743 4.146465 3.425907 17 H 3.459714 2.573573 3.329596 1.739427 1.988755 18 H 4.702533 3.987967 4.330525 3.014646 2.120581 19 H 4.886046 2.840575 5.686486 2.641777 1.098065 20 H 2.332290 4.179522 3.645432 5.614146 3.929090 21 H 2.892120 3.232397 5.365218 5.534607 3.384512 22 H 4.266415 2.585320 6.247381 4.418504 2.132993 23 H 4.057283 4.660826 3.894268 4.809329 3.138259 11 12 13 14 15 11 C 0.000000 12 C 1.501165 0.000000 13 C 2.488466 1.485472 0.000000 14 C 2.831241 2.485898 1.343352 0.000000 15 C 2.445194 2.894044 2.428706 1.448120 0.000000 16 H 2.159885 1.110779 2.128520 3.292058 3.818254 17 H 1.172727 2.264522 3.111466 3.387517 2.949126 18 H 1.121208 2.164403 3.393560 3.793079 3.274183 19 H 2.213679 3.531405 3.925195 3.436908 2.131821 20 H 3.470582 2.199623 1.102123 2.136135 3.442231 21 H 3.923511 3.493503 2.136862 1.098777 2.183147 22 H 3.464606 3.989132 3.392757 2.183893 1.101544 23 H 2.151173 1.127439 2.133947 3.112348 3.497503 16 17 18 19 20 16 H 0.000000 17 H 2.462331 0.000000 18 H 2.714498 1.842982 0.000000 19 H 4.335029 2.465101 2.439444 0.000000 20 H 2.442968 4.011095 4.312280 5.026699 0.000000 21 H 4.202309 4.399638 4.887910 4.305716 2.496496 22 H 4.914378 3.870553 4.194965 2.498413 4.311878 23 H 1.787692 3.129542 2.313532 4.004885 2.629709 21 22 23 21 H 0.000000 22 H 2.459494 0.000000 23 H 4.056640 4.528643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.764112 -1.375336 -0.270934 2 8 0 -1.823006 -0.555897 0.259521 3 6 0 -1.668105 0.726349 -0.283289 4 6 0 -0.459549 0.763152 -1.187026 5 6 0 -0.000052 -0.495451 -1.265603 6 1 0 -0.149258 1.690430 -1.671960 7 1 0 0.846085 -0.974993 -1.746446 8 8 0 -2.494428 1.553379 0.068899 9 8 0 -0.702479 -2.583241 -0.074478 10 6 0 1.607091 -1.063220 0.511416 11 6 0 0.433442 -0.465875 1.187264 12 6 0 0.344638 1.030539 1.266996 13 6 0 1.152199 1.712892 0.223509 14 6 0 2.110052 1.089086 -0.482168 15 6 0 2.380742 -0.319688 -0.284344 16 1 0 -0.711710 1.365440 1.190833 17 1 0 -0.379888 -0.979351 0.516350 18 1 0 0.345305 -0.917858 2.209541 19 1 0 1.792736 -2.134102 0.667925 20 1 0 0.936989 2.784013 0.078388 21 1 0 2.709032 1.616983 -1.237057 22 1 0 3.246908 -0.745599 -0.815151 23 1 0 0.705024 1.366416 2.281109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2729590 1.0056751 0.7291608 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.9835842766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 0.012733 -0.017581 -0.031834 Ang= 4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.212997320384 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.210748829 -0.117463101 -0.128144783 2 8 -0.094388170 -0.023955775 0.048905104 3 6 -0.023426065 -0.003005279 -0.001414538 4 6 -0.037389769 -0.015517546 0.005380184 5 6 -0.027238454 -0.016000542 -0.025679563 6 1 -0.006520166 -0.003691045 -0.002055995 7 1 -0.014352395 0.001203564 -0.010470658 8 8 -0.011951281 0.001170753 0.002921701 9 8 -0.015696484 -0.071815898 -0.016625487 10 6 0.029985954 0.012717930 -0.000268416 11 6 0.112377722 0.043033496 0.013049623 12 6 0.021202666 0.010850479 -0.007460558 13 6 0.012724862 0.015816293 0.006375818 14 6 0.011064466 0.005943405 -0.006006570 15 6 0.011286190 0.019778420 -0.014826928 16 1 0.009377918 0.006173045 0.014541695 17 1 0.233037209 0.136831066 0.116891738 18 1 -0.002675586 -0.001782037 0.004577478 19 1 0.000427188 -0.003159879 0.001487910 20 1 0.001535855 0.000994095 0.000631662 21 1 0.000415235 0.001266671 -0.000720285 22 1 -0.000154245 0.000124359 -0.000495992 23 1 0.001106180 0.000487526 -0.000593137 ------------------------------------------------------------------- Cartesian Forces: Max 0.233037209 RMS 0.054027068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.506174718 RMS 0.062168253 Search for a saddle point. Step number 3 out of a maximum of 133 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 --- -0.49836 -0.11571 -0.04297 -0.02372 -0.01068 Eigenvalues --- -0.00238 0.00777 0.00952 0.01303 0.01649 Eigenvalues --- 0.01776 0.02262 0.02388 0.03720 0.04236 Eigenvalues --- 0.04906 0.05590 0.07085 0.08334 0.09699 Eigenvalues --- 0.10229 0.10712 0.11384 0.12237 0.12616 Eigenvalues --- 0.14437 0.14554 0.15391 0.16895 0.20123 Eigenvalues --- 0.21068 0.21855 0.27303 0.29440 0.31212 Eigenvalues --- 0.31355 0.32579 0.33026 0.33999 0.34922 Eigenvalues --- 0.35493 0.35713 0.36353 0.36959 0.37651 Eigenvalues --- 0.38319 0.38800 0.40202 0.41767 0.44043 Eigenvalues --- 0.46184 0.50146 0.52329 0.55865 0.70022 Eigenvalues --- 0.73491 0.79842 0.85936 1.02955 1.19315 Eigenvalues --- 1.41993 4.80960 7.04458 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D43 1 -0.51398 -0.43012 -0.34225 -0.29491 -0.22071 D8 D9 A3 D42 D44 1 0.21812 0.19523 -0.19374 -0.18995 -0.13030 RFO step: Lambda0=8.640124019D-03 Lambda=-1.99452990D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.13340036 RMS(Int)= 0.00736709 Iteration 2 RMS(Cart)= 0.03282256 RMS(Int)= 0.00095475 Iteration 3 RMS(Cart)= 0.00045826 RMS(Int)= 0.00093261 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00093261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72155 0.07717 0.00000 0.02860 0.02854 2.75008 R2 2.89526 0.01772 0.00000 -0.01518 -0.01530 2.87996 R3 2.31553 0.06154 0.00000 0.00464 0.00464 2.32017 R4 1.81674 0.50617 0.00000 0.16988 0.16988 1.98662 R5 2.64750 0.00486 0.00000 -0.02997 -0.02992 2.61758 R6 2.85261 0.00762 0.00000 0.00861 0.00870 2.86131 R7 2.30734 0.00806 0.00000 0.00460 0.00460 2.31194 R8 2.53631 0.01896 0.00000 0.00205 0.00211 2.53843 R9 2.06256 -0.00071 0.00000 -0.00430 -0.00430 2.05826 R10 2.05026 0.00476 0.00000 -0.00324 -0.00324 2.04702 R11 2.79720 0.02780 0.00000 0.02539 0.02524 2.82244 R12 2.52447 0.02423 0.00000 -0.01979 -0.01970 2.50477 R13 2.07504 0.00244 0.00000 0.00408 0.00408 2.07912 R14 2.83679 0.02420 0.00000 0.00603 0.00585 2.84264 R15 2.21613 0.23118 0.00000 0.01351 0.01351 2.22964 R16 2.11878 0.00172 0.00000 -0.00390 -0.00390 2.11488 R17 2.80714 0.00946 0.00000 0.00672 0.00663 2.81376 R18 2.09907 0.00138 0.00000 -0.00876 -0.00876 2.09031 R19 2.13055 0.00069 0.00000 -0.00029 -0.00029 2.13027 R20 2.53857 0.00684 0.00000 -0.01336 -0.01323 2.52534 R21 2.08271 0.00029 0.00000 0.00115 0.00115 2.08386 R22 2.73655 -0.00099 0.00000 0.02517 0.02541 2.76196 R23 2.07639 0.00127 0.00000 -0.00242 -0.00242 2.07396 R24 2.08162 0.00042 0.00000 -0.00070 -0.00070 2.08092 A1 1.85358 -0.01246 0.00000 0.00852 0.00868 1.86226 A2 2.13983 -0.01275 0.00000 -0.05885 -0.05930 2.08054 A3 1.32623 0.09877 0.00000 0.03906 0.04016 1.36639 A4 2.27200 0.00605 0.00000 0.05607 0.05589 2.32789 A5 1.66674 0.11309 0.00000 -0.07048 -0.07022 1.59651 A6 1.82827 -0.09807 0.00000 -0.00296 -0.00102 1.82725 A7 1.87209 -0.00275 0.00000 -0.00021 -0.00040 1.87169 A8 1.92068 -0.00041 0.00000 -0.00629 -0.00632 1.91436 A9 2.01900 0.00309 0.00000 0.00081 0.00071 2.01971 A10 2.34339 -0.00232 0.00000 0.00579 0.00570 2.34909 A11 1.86114 0.01685 0.00000 0.01768 0.01769 1.87883 A12 2.11100 -0.00970 0.00000 -0.01720 -0.01728 2.09373 A13 2.30952 -0.00863 0.00000 0.00051 0.00043 2.30995 A14 1.90689 -0.00618 0.00000 -0.01593 -0.01622 1.89067 A15 2.00735 0.00573 0.00000 0.02344 0.02361 2.03097 A16 2.35664 0.00338 0.00000 -0.00502 -0.00507 2.35157 A17 2.10198 0.01661 0.00000 0.05070 0.04748 2.14946 A18 2.05165 -0.01144 0.00000 -0.07706 -0.07752 1.97413 A19 2.12915 -0.00500 0.00000 0.02357 0.02252 2.15167 A20 2.06398 -0.03968 0.00000 -0.07098 -0.07093 1.99305 A21 1.68302 0.02039 0.00000 -0.03787 -0.03538 1.64764 A22 1.89225 0.00693 0.00000 -0.00509 -0.00449 1.88777 A23 2.01066 0.06886 0.00000 0.08315 0.08168 2.09235 A24 1.92705 -0.00600 0.00000 0.01906 0.01593 1.94299 A25 1.86564 -0.05159 0.00000 0.01015 0.00737 1.87302 A26 1.96972 0.02180 0.00000 0.02309 0.02207 1.99179 A27 1.93175 -0.00595 0.00000 0.02219 0.02269 1.95444 A28 1.90269 -0.00288 0.00000 -0.02144 -0.02140 1.88129 A29 1.90746 0.00469 0.00000 -0.05093 -0.05003 1.85743 A30 1.89783 -0.01702 0.00000 0.02371 0.02358 1.92140 A31 1.85026 -0.00247 0.00000 0.00248 0.00261 1.85287 A32 2.14520 0.00030 0.00000 0.01602 0.01458 2.15978 A33 2.01836 -0.00022 0.00000 -0.01934 -0.01901 1.99935 A34 2.11925 -0.00020 0.00000 0.00443 0.00474 2.12399 A35 2.10979 -0.00518 0.00000 -0.01725 -0.01834 2.09144 A36 2.12527 0.00255 0.00000 0.01282 0.01304 2.13832 A37 2.04805 0.00274 0.00000 0.00485 0.00511 2.05316 A38 2.11131 0.00086 0.00000 -0.01917 -0.02043 2.09088 A39 2.12612 -0.00017 0.00000 0.02128 0.02158 2.14771 A40 2.04575 -0.00070 0.00000 -0.00214 -0.00185 2.04390 A41 2.75453 0.20152 0.00000 0.10215 0.10215 2.85668 D1 -0.06488 -0.04693 0.00000 0.01718 0.01716 -0.04772 D2 -3.02366 0.04962 0.00000 -0.01985 -0.01854 -3.04220 D3 1.53622 0.10492 0.00000 -0.04915 -0.04793 1.48830 D4 0.13034 0.04462 0.00000 -0.02738 -0.02726 0.10307 D5 3.12968 0.06168 0.00000 -0.01382 -0.01384 3.11584 D6 3.07013 -0.06493 0.00000 -0.00379 -0.00241 3.06771 D7 -0.21371 -0.04786 0.00000 0.00977 0.01101 -0.20270 D8 -1.21315 -0.08909 0.00000 -0.04889 -0.04884 -1.26200 D9 1.78619 -0.07203 0.00000 -0.03533 -0.03542 1.75077 D10 -2.41731 -0.02660 0.00000 0.00613 0.00689 -2.41042 D11 -0.57842 -0.06265 0.00000 0.03251 0.03117 -0.54725 D12 1.76156 -0.04212 0.00000 0.06090 0.06149 1.82305 D13 -0.01316 0.03392 0.00000 -0.00456 -0.00420 -0.01735 D14 -3.14126 0.01107 0.00000 -0.02396 -0.02380 3.11812 D15 0.09703 -0.00422 0.00000 -0.01173 -0.01217 0.08486 D16 -3.09687 -0.02975 0.00000 0.00558 0.00537 -3.09150 D17 -3.06154 0.02461 0.00000 0.01260 0.01255 -3.04900 D18 0.02775 -0.00092 0.00000 0.02990 0.03008 0.05783 D19 -0.13456 -0.02611 0.00000 0.02306 0.02332 -0.11124 D20 -3.09338 -0.04800 0.00000 0.00260 0.00330 -3.09008 D21 3.06770 0.00339 0.00000 0.00363 0.00340 3.07111 D22 0.10889 -0.01850 0.00000 -0.01683 -0.01662 0.09227 D23 -0.28541 -0.01948 0.00000 -0.12544 -0.12562 -0.41103 D24 1.86424 0.06088 0.00000 -0.08435 -0.08279 1.78146 D25 -2.49511 0.01485 0.00000 -0.08962 -0.08952 -2.58462 D26 2.88618 -0.02592 0.00000 -0.02245 -0.02452 2.86166 D27 -1.24736 0.05444 0.00000 0.01864 0.01831 -1.22905 D28 0.67648 0.00841 0.00000 0.01337 0.01158 0.68806 D29 0.02379 0.01673 0.00000 0.10520 0.10673 0.13052 D30 -3.11865 0.00473 0.00000 0.06453 0.06644 -3.05222 D31 3.13403 0.02337 0.00000 -0.00419 -0.00623 3.12780 D32 -0.00841 0.01137 0.00000 -0.04486 -0.04653 -0.05494 D33 0.39135 0.01309 0.00000 0.04796 0.04601 0.43736 D34 2.53532 0.03049 0.00000 0.01479 0.01361 2.54892 D35 -1.71929 0.02240 0.00000 0.01778 0.01673 -1.70257 D36 -1.58385 -0.03926 0.00000 0.08662 0.08725 -1.49660 D37 0.56012 -0.02186 0.00000 0.05345 0.05485 0.61497 D38 2.58869 -0.02995 0.00000 0.05644 0.05797 2.64666 D39 2.58424 -0.01614 0.00000 -0.00141 -0.00302 2.58122 D40 -1.55498 0.00127 0.00000 -0.03458 -0.03543 -1.59040 D41 0.47360 -0.00682 0.00000 -0.03159 -0.03231 0.44129 D42 -0.51226 -0.00253 0.00000 -0.17347 -0.17234 -0.68460 D43 1.67676 -0.00424 0.00000 -0.24437 -0.24571 1.43106 D44 -2.45832 -0.00510 0.00000 -0.15641 -0.15621 -2.61453 D45 -0.27739 -0.00576 0.00000 0.03755 0.03708 -0.24031 D46 2.89335 -0.00107 0.00000 -0.00517 -0.00489 2.88846 D47 -2.43485 -0.01681 0.00000 0.03034 0.02992 -2.40493 D48 0.73590 -0.01212 0.00000 -0.01238 -0.01205 0.72384 D49 1.83601 -0.00708 0.00000 0.04195 0.04155 1.87757 D50 -1.27643 -0.00240 0.00000 -0.00076 -0.00042 -1.27685 D51 0.03351 -0.00916 0.00000 -0.07984 -0.07918 -0.04567 D52 -3.12150 0.00094 0.00000 -0.04105 -0.04030 3.12139 D53 -3.13888 -0.01411 0.00000 -0.03508 -0.03468 3.10963 D54 -0.01070 -0.00401 0.00000 0.00371 0.00420 -0.00650 D55 0.10902 0.00160 0.00000 0.00270 0.00369 0.11271 D56 -3.03176 0.01306 0.00000 0.04155 0.04162 -2.99014 D57 -3.01973 -0.00807 0.00000 -0.03450 -0.03339 -3.05312 D58 0.12268 0.00339 0.00000 0.00435 0.00454 0.12721 Item Value Threshold Converged? Maximum Force 0.506175 0.000450 NO RMS Force 0.062168 0.000300 NO Maximum Displacement 0.649773 0.001800 NO RMS Displacement 0.163275 0.001200 NO Predicted change in Energy=-1.002526D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442883 -1.631197 -0.085096 2 8 0 -1.982445 -1.455207 1.254958 3 6 0 -2.608199 -0.219850 1.286590 4 6 0 -2.463873 0.459582 -0.058832 5 6 0 -1.862103 -0.407029 -0.890249 6 1 0 -2.856053 1.465099 -0.205297 7 1 0 -1.517833 -0.365199 -1.916471 8 8 0 -3.143517 0.077213 2.345819 9 8 0 -0.930171 -2.704815 -0.388271 10 6 0 0.793113 -0.408579 -0.744259 11 6 0 0.192105 -0.324672 0.620478 12 6 0 -0.144859 1.073680 1.060779 13 6 0 -0.387601 2.022828 -0.060494 14 6 0 -0.065608 1.767552 -1.332103 15 6 0 0.614030 0.519469 -1.673516 16 1 0 -1.050507 1.101041 1.695295 17 1 0 -0.673208 -1.091627 0.385691 18 1 0 0.890711 -0.820817 1.340391 19 1 0 1.285204 -1.372782 -0.940860 20 1 0 -0.873768 2.967251 0.235683 21 1 0 -0.270684 2.474692 -2.145976 22 1 0 0.989030 0.417948 -2.703882 23 1 0 0.701655 1.445005 1.706001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455282 0.000000 3 C 2.287222 1.385162 0.000000 4 C 2.326901 2.371547 1.514140 0.000000 5 C 1.524009 2.390621 2.308749 1.343278 0.000000 6 H 3.405663 3.379899 2.264113 1.089183 2.227545 7 H 2.227623 3.385549 3.386683 2.241891 1.083238 8 O 3.423473 2.210515 1.223429 2.527938 3.514064 9 O 1.227781 2.317112 3.434529 3.531881 2.529882 10 C 2.632293 3.577153 3.965966 3.439691 2.659228 11 C 2.208625 2.531668 2.880346 2.851445 2.551245 12 C 3.211582 3.132044 2.791461 2.647352 2.991311 13 C 3.803436 4.046068 3.431515 2.598970 2.960888 14 C 3.873423 4.555581 4.155970 3.013914 2.855071 15 C 3.373327 4.383718 4.437519 3.476245 2.757380 16 H 3.284642 2.756231 2.082834 2.342228 3.101290 17 H 1.051274 1.613046 2.305603 2.410463 1.873545 18 H 2.852085 2.943599 3.550552 3.853632 3.567206 19 H 2.870813 3.937758 4.631346 4.265103 3.292534 20 H 4.644622 4.671853 3.777601 2.983885 3.691923 21 H 4.741266 5.471799 4.950459 3.636882 3.523320 22 H 4.119616 5.292522 5.410242 4.349778 3.478336 23 H 4.155729 3.977318 3.728643 3.755830 4.091870 6 7 8 9 10 6 H 0.000000 7 H 2.840587 0.000000 8 O 2.918399 4.583196 0.000000 9 O 4.596812 2.855617 4.484845 0.000000 10 C 4.137337 2.591609 5.028084 2.892946 0.000000 11 C 3.629938 3.059680 3.776862 2.818184 1.493572 12 C 3.017736 3.580426 3.411191 4.122316 2.516951 13 C 2.534814 3.228737 4.143770 4.769951 2.788074 14 C 3.024525 2.645575 5.085064 4.651919 2.412158 15 C 3.884760 2.320884 5.519946 3.799003 1.325467 16 H 2.646654 3.925952 2.419111 4.340538 3.410177 17 H 3.413345 2.557545 3.363141 1.807602 1.973180 18 H 4.653256 4.076251 4.253508 3.139002 2.127259 19 H 5.073916 3.134335 5.702483 2.643398 1.100224 20 H 2.525941 4.018931 4.237541 5.706561 3.890373 21 H 3.386686 3.110150 5.846135 5.509242 3.377829 22 H 4.703628 2.741842 6.534029 4.335555 2.135803 23 H 4.038656 4.617928 4.131049 4.926443 3.073745 11 12 13 14 15 11 C 0.000000 12 C 1.504260 0.000000 13 C 2.512079 1.488979 0.000000 14 C 2.873393 2.492714 1.336351 0.000000 15 C 2.480525 2.891268 2.421816 1.461568 0.000000 16 H 2.175310 1.106146 2.090916 3.252599 3.802341 17 H 1.179877 2.328830 3.159190 3.390412 2.914266 18 H 1.119144 2.177086 3.418022 3.841409 3.310069 19 H 2.175126 3.469411 3.886320 3.440851 2.137258 20 H 3.481510 2.190366 1.102730 2.133156 3.442415 21 H 3.962813 3.501706 2.137074 1.097494 2.197461 22 H 3.498278 3.986021 3.385004 2.194418 1.101175 23 H 2.137699 1.127288 2.154266 3.150048 3.505057 16 17 18 19 20 16 H 0.000000 17 H 2.581706 0.000000 18 H 2.754600 1.852196 0.000000 19 H 4.304028 2.382050 2.380000 0.000000 20 H 2.375803 4.066597 4.322409 4.988115 0.000000 21 H 4.153360 4.392037 4.935988 4.321591 2.505718 22 H 4.896845 3.819334 4.230881 2.530351 4.313932 23 H 1.785636 3.173005 2.302902 3.909773 2.638375 21 22 23 21 H 0.000000 22 H 2.475548 0.000000 23 H 4.104074 4.537014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.832077 -1.335770 -0.303283 2 8 0 -1.906815 -0.557960 0.294875 3 6 0 -1.817024 0.726642 -0.215426 4 6 0 -0.638091 0.818526 -1.161098 5 6 0 -0.117692 -0.413724 -1.284145 6 1 0 -0.384239 1.771707 -1.622970 7 1 0 0.734908 -0.832802 -1.804578 8 8 0 -2.672474 1.511935 0.169669 9 8 0 -0.770775 -2.541939 -0.082278 10 6 0 1.618538 -1.069904 0.620173 11 6 0 0.447174 -0.349465 1.202952 12 6 0 0.567864 1.149632 1.172250 13 6 0 1.467920 1.665893 0.104338 14 6 0 2.318963 0.899295 -0.584055 15 6 0 2.441172 -0.521210 -0.262476 16 1 0 -0.411523 1.640825 1.020306 17 1 0 -0.343522 -0.889790 0.513779 18 1 0 0.291017 -0.723917 2.245968 19 1 0 1.651188 -2.134657 0.895358 20 1 0 1.372686 2.746757 -0.092327 21 1 0 2.960369 1.298019 -1.380366 22 1 0 3.254889 -1.078374 -0.752394 23 1 0 0.934253 1.486452 2.183729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001472 0.8967566 0.6781048 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8942842816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.012679 -0.015181 0.018186 Ang= 3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.124424464262 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0026 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 -0.143716665 -0.088701937 -0.076204962 2 8 -0.060861110 -0.034963338 0.025320414 3 6 -0.020194105 0.005297811 0.002235040 4 6 -0.025756782 -0.009270839 0.006789398 5 6 -0.022770466 -0.008655213 -0.014799781 6 1 -0.000919108 -0.000397323 -0.002422720 7 1 -0.008030819 0.003604262 -0.008299540 8 8 -0.001339389 0.003801023 -0.003726304 9 8 -0.016590278 -0.043283392 -0.015014287 10 6 0.016058372 -0.012584715 0.013567037 11 6 0.089362749 0.037262450 -0.005397037 12 6 0.009531721 0.003992242 -0.006134149 13 6 0.000498225 0.007783162 0.009746403 14 6 0.011833359 -0.005011113 -0.009114716 15 6 0.001981813 0.028616131 -0.014738708 16 1 -0.002992178 0.000953879 0.014395893 17 1 0.172728056 0.110431170 0.083948996 18 1 -0.004615678 -0.001178537 0.005421481 19 1 0.003744518 -0.000812857 -0.002786097 20 1 0.001135651 0.000556877 -0.000466588 21 1 0.000309260 0.000946835 -0.001039498 22 1 -0.000083612 -0.000425277 0.000460131 23 1 0.000686466 0.002038698 -0.001740408 ------------------------------------------------------------------- Cartesian Forces: Max 0.172728056 RMS 0.039097936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.346911219 RMS 0.039034109 Search for a saddle point. Step number 4 out of a maximum of 133 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 --- -0.49224 -0.07012 -0.02698 -0.01143 -0.00384 Eigenvalues --- 0.00721 0.00882 0.01290 0.01613 0.01764 Eigenvalues --- 0.02258 0.02380 0.03253 0.03737 0.04281 Eigenvalues --- 0.04924 0.05596 0.08272 0.08942 0.10078 Eigenvalues --- 0.10222 0.10709 0.11470 0.12272 0.12636 Eigenvalues --- 0.14431 0.14619 0.15468 0.16917 0.20078 Eigenvalues --- 0.21070 0.21814 0.27319 0.29476 0.31143 Eigenvalues --- 0.31326 0.32570 0.33027 0.34064 0.34918 Eigenvalues --- 0.35491 0.35709 0.36385 0.36956 0.37641 Eigenvalues --- 0.38410 0.39110 0.40352 0.41853 0.44123 Eigenvalues --- 0.46192 0.50219 0.52320 0.55767 0.69899 Eigenvalues --- 0.73482 0.79887 0.85949 1.02104 1.19325 Eigenvalues --- 1.41324 4.80437 7.04167 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.51717 0.44010 0.35868 0.31216 -0.22457 A3 D9 D43 D42 D44 1 0.20100 -0.19651 0.19103 0.16529 0.11129 RFO step: Lambda0=5.505825733D-03 Lambda=-1.21195731D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.12367912 RMS(Int)= 0.00590356 Iteration 2 RMS(Cart)= 0.01434369 RMS(Int)= 0.00120724 Iteration 3 RMS(Cart)= 0.00011133 RMS(Int)= 0.00120569 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00120569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75008 0.04618 0.00000 0.00409 0.00420 2.75428 R2 2.87996 0.01564 0.00000 0.00145 0.00147 2.88143 R3 2.32017 0.03463 0.00000 0.00308 0.00308 2.32325 R4 1.98662 0.34691 0.00000 0.13864 0.13864 2.12526 R5 2.61758 0.01461 0.00000 -0.01955 -0.01971 2.59787 R6 2.86131 0.00126 0.00000 -0.00070 -0.00085 2.86046 R7 2.31194 -0.00172 0.00000 -0.00190 -0.00190 2.31004 R8 2.53843 0.01175 0.00000 0.02111 0.02129 2.55972 R9 2.05826 0.00029 0.00000 0.00535 0.00535 2.06361 R10 2.04702 0.00545 0.00000 0.00067 0.00067 2.04769 R11 2.82244 0.01488 0.00000 -0.00252 -0.00227 2.82017 R12 2.50477 0.02666 0.00000 0.01531 0.01529 2.52006 R13 2.07912 0.00289 0.00000 -0.00185 -0.00185 2.07727 R14 2.84264 0.01341 0.00000 -0.02360 -0.02354 2.81910 R15 2.22964 0.13430 0.00000 0.01747 0.01747 2.24711 R16 2.11488 0.00113 0.00000 0.00018 0.00018 2.11506 R17 2.81376 0.00373 0.00000 0.00596 0.00600 2.81977 R18 2.09031 0.01073 0.00000 0.00808 0.00808 2.09839 R19 2.13027 0.00019 0.00000 -0.00071 -0.00071 2.12955 R20 2.52534 0.00969 0.00000 0.02089 0.02074 2.54607 R21 2.08386 -0.00015 0.00000 0.00326 0.00326 2.08712 R22 2.76196 -0.00675 0.00000 -0.02754 -0.02775 2.73421 R23 2.07396 0.00132 0.00000 0.00010 0.00010 2.07407 R24 2.08092 -0.00042 0.00000 0.00020 0.00020 2.08112 A1 1.86226 -0.00767 0.00000 -0.04514 -0.04500 1.81725 A2 2.08054 -0.00460 0.00000 -0.06951 -0.06990 2.01063 A3 1.36639 0.06465 0.00000 0.07054 0.07079 1.43718 A4 2.32789 0.00224 0.00000 0.12341 0.12203 2.44992 A5 1.59651 0.05497 0.00000 -0.06742 -0.06395 1.53256 A6 1.82725 -0.04923 0.00000 -0.05947 -0.05372 1.77353 A7 1.87169 -0.00416 0.00000 0.05093 0.05068 1.92237 A8 1.91436 0.00108 0.00000 -0.02396 -0.02442 1.88994 A9 2.01971 0.00545 0.00000 0.01935 0.01955 2.03926 A10 2.34909 -0.00661 0.00000 0.00452 0.00469 2.35378 A11 1.87883 0.00995 0.00000 -0.00325 -0.00341 1.87542 A12 2.09373 -0.00361 0.00000 -0.00729 -0.00731 2.08642 A13 2.30995 -0.00691 0.00000 0.00940 0.00915 2.31910 A14 1.89067 -0.00183 0.00000 0.02058 0.01996 1.91063 A15 2.03097 0.00455 0.00000 0.06500 0.06474 2.09570 A16 2.35157 -0.00135 0.00000 -0.07667 -0.07779 2.27379 A17 2.14946 0.00279 0.00000 -0.01718 -0.01708 2.13238 A18 1.97413 0.00104 0.00000 0.00986 0.00973 1.98386 A19 2.15167 -0.00333 0.00000 0.00593 0.00589 2.15756 A20 1.99305 -0.01643 0.00000 0.05152 0.05125 2.04430 A21 1.64764 0.02196 0.00000 -0.07246 -0.07217 1.57547 A22 1.88777 0.00080 0.00000 -0.01106 -0.01234 1.87543 A23 2.09235 0.01813 0.00000 0.00362 0.00437 2.09672 A24 1.94299 -0.00147 0.00000 0.01243 0.01208 1.95506 A25 1.87302 -0.02171 0.00000 0.00346 0.00275 1.87577 A26 1.99179 0.01120 0.00000 -0.03896 -0.03878 1.95301 A27 1.95444 -0.00550 0.00000 -0.02105 -0.02041 1.93402 A28 1.88129 0.00047 0.00000 0.02367 0.02342 1.90471 A29 1.85743 0.00457 0.00000 0.04284 0.04219 1.89962 A30 1.92140 -0.01070 0.00000 0.00199 0.00224 1.92365 A31 1.85287 -0.00117 0.00000 -0.00690 -0.00696 1.84590 A32 2.15978 -0.00086 0.00000 0.01333 0.01296 2.17274 A33 1.99935 0.00106 0.00000 0.00482 0.00464 2.00399 A34 2.12399 -0.00015 0.00000 -0.01770 -0.01785 2.10614 A35 2.09144 -0.00127 0.00000 0.01216 0.01161 2.10305 A36 2.13832 0.00082 0.00000 -0.01333 -0.01327 2.12505 A37 2.05316 0.00036 0.00000 0.00185 0.00190 2.05506 A38 2.09088 0.00137 0.00000 -0.00696 -0.00725 2.08363 A39 2.14771 -0.00107 0.00000 -0.00072 -0.00056 2.14715 A40 2.04390 -0.00043 0.00000 0.00776 0.00790 2.05180 A41 2.85668 0.10393 0.00000 0.05137 0.05137 2.90806 D1 -0.04772 -0.03105 0.00000 -0.04616 -0.04699 -0.09470 D2 -3.04220 0.02725 0.00000 -0.11007 -0.10577 3.13522 D3 1.48830 0.04913 0.00000 -0.08655 -0.08586 1.40244 D4 0.10307 0.03024 0.00000 0.02761 0.02730 0.13037 D5 3.11584 0.03883 0.00000 0.07754 0.08049 -3.08686 D6 3.06771 -0.04095 0.00000 0.07693 0.07878 -3.13669 D7 -0.20270 -0.03236 0.00000 0.12686 0.13198 -0.07073 D8 -1.26200 -0.05413 0.00000 -0.02743 -0.03080 -1.29279 D9 1.75077 -0.04554 0.00000 0.02251 0.02239 1.77316 D10 -2.41042 -0.00755 0.00000 0.00712 0.00757 -2.40286 D11 -0.54725 -0.02917 0.00000 -0.02744 -0.03059 -0.57784 D12 1.82305 -0.01972 0.00000 0.06026 0.06296 1.88601 D13 -0.01735 0.02138 0.00000 0.04774 0.04879 0.03143 D14 3.11812 0.01054 0.00000 0.03520 0.03653 -3.12853 D15 0.08486 -0.00154 0.00000 -0.03124 -0.03078 0.05408 D16 -3.09150 -0.01630 0.00000 -0.06045 -0.05898 3.13271 D17 -3.04900 0.01209 0.00000 -0.01541 -0.01538 -3.06438 D18 0.05783 -0.00266 0.00000 -0.04462 -0.04359 0.01425 D19 -0.11124 -0.01834 0.00000 -0.00175 -0.00201 -0.11325 D20 -3.09008 -0.02982 0.00000 -0.08280 -0.07895 3.11416 D21 3.07111 -0.00121 0.00000 0.03302 0.03200 3.10311 D22 0.09227 -0.01269 0.00000 -0.04804 -0.04493 0.04733 D23 -0.41103 -0.00563 0.00000 0.02976 0.03025 -0.38078 D24 1.78146 0.02214 0.00000 0.01142 0.01078 1.79223 D25 -2.58462 0.00731 0.00000 -0.01437 -0.01378 -2.59840 D26 2.86166 -0.00946 0.00000 0.04051 0.04104 2.90270 D27 -1.22905 0.01831 0.00000 0.02217 0.02157 -1.20747 D28 0.68806 0.00348 0.00000 -0.00361 -0.00298 0.68508 D29 0.13052 0.00488 0.00000 -0.01315 -0.01288 0.11764 D30 -3.05222 0.00096 0.00000 -0.01044 -0.01010 -3.06232 D31 3.12780 0.00949 0.00000 -0.02496 -0.02473 3.10307 D32 -0.05494 0.00557 0.00000 -0.02225 -0.02196 -0.07689 D33 0.43736 0.00624 0.00000 -0.02108 -0.02126 0.41610 D34 2.54892 0.01636 0.00000 -0.00936 -0.00916 2.53976 D35 -1.70257 0.01215 0.00000 -0.01506 -0.01507 -1.71763 D36 -1.49660 -0.02314 0.00000 0.03365 0.03355 -1.46304 D37 0.61497 -0.01302 0.00000 0.04537 0.04565 0.66062 D38 2.64666 -0.01723 0.00000 0.03967 0.03975 2.68641 D39 2.58122 -0.00626 0.00000 0.01284 0.01306 2.59428 D40 -1.59040 0.00386 0.00000 0.02456 0.02516 -1.56524 D41 0.44129 -0.00035 0.00000 0.01886 0.01926 0.46055 D42 -0.68460 -0.00610 0.00000 -0.13875 -0.13909 -0.82369 D43 1.43106 -0.00265 0.00000 -0.12568 -0.12537 1.30568 D44 -2.61453 -0.01057 0.00000 -0.10142 -0.10139 -2.71592 D45 -0.24031 -0.00498 0.00000 -0.01305 -0.01301 -0.25332 D46 2.88846 -0.00119 0.00000 0.02659 0.02687 2.91533 D47 -2.40493 -0.00869 0.00000 0.00782 0.00828 -2.39665 D48 0.72384 -0.00490 0.00000 0.04746 0.04816 0.77200 D49 1.87757 -0.00452 0.00000 -0.00809 -0.00802 1.86955 D50 -1.27685 -0.00073 0.00000 0.03155 0.03187 -1.24498 D51 -0.04567 -0.00232 0.00000 0.04966 0.04996 0.00429 D52 3.12139 0.00197 0.00000 0.01712 0.01746 3.13884 D53 3.10963 -0.00638 0.00000 0.00710 0.00770 3.11732 D54 -0.00650 -0.00209 0.00000 -0.02544 -0.02481 -0.03131 D55 0.11271 0.00167 0.00000 -0.03657 -0.03629 0.07642 D56 -2.99014 0.00538 0.00000 -0.03895 -0.03874 -3.02888 D57 -3.05312 -0.00240 0.00000 -0.00583 -0.00529 -3.05841 D58 0.12721 0.00130 0.00000 -0.00821 -0.00774 0.11947 Item Value Threshold Converged? Maximum Force 0.346911 0.000450 NO RMS Force 0.039034 0.000300 NO Maximum Displacement 0.510965 0.001800 NO RMS Displacement 0.134034 0.001200 NO Predicted change in Energy=-4.985629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466110 -1.615889 -0.174377 2 8 0 -2.047635 -1.574214 1.161442 3 6 0 -2.668015 -0.365315 1.370213 4 6 0 -2.548193 0.454969 0.103709 5 6 0 -1.929224 -0.315692 -0.822439 6 1 0 -2.989198 1.453225 0.064996 7 1 0 -1.679385 -0.104808 -1.855531 8 8 0 -3.187893 -0.193178 2.463103 9 8 0 -0.879305 -2.658445 -0.457557 10 6 0 0.840275 -0.432980 -0.715995 11 6 0 0.203467 -0.252094 0.621514 12 6 0 -0.153221 1.139840 1.022481 13 6 0 -0.339585 2.029441 -0.160907 14 6 0 0.058230 1.727762 -1.412313 15 6 0 0.712086 0.467536 -1.691193 16 1 0 -1.083610 1.149670 1.628547 17 1 0 -0.650085 -1.025447 0.325916 18 1 0 0.861795 -0.750698 1.376962 19 1 0 1.292617 -1.424599 -0.858865 20 1 0 -0.818367 3.000009 0.059522 21 1 0 -0.104199 2.415909 -2.251766 22 1 0 1.114170 0.315528 -2.705120 23 1 0 0.653923 1.549059 1.694036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457505 0.000000 3 C 2.322556 1.374734 0.000000 4 C 2.353017 2.342423 1.513689 0.000000 5 C 1.524785 2.352378 2.314302 1.354545 0.000000 6 H 3.434612 3.354717 2.261379 1.092016 2.245029 7 H 2.270492 3.375928 3.383885 2.215130 1.083592 8 O 3.456146 2.213995 1.222421 2.529042 3.520518 9 O 1.229413 2.271940 3.434920 3.576809 2.593060 10 C 2.648024 3.628664 4.082271 3.597511 2.774024 11 C 2.298014 2.665892 2.969643 2.887853 2.576319 12 C 3.278748 3.312733 2.951372 2.655011 2.945588 13 C 3.815452 4.201473 3.674340 2.725241 2.909335 14 C 3.877640 4.686355 4.422197 3.272883 2.910950 15 C 3.374304 4.463443 4.635831 3.721727 2.888719 16 H 3.323426 2.926957 2.207319 2.225476 2.978201 17 H 1.124638 1.718253 2.366087 2.417400 1.859749 18 H 2.928199 3.031404 3.550792 3.834427 3.579998 19 H 2.848805 3.906572 4.666634 4.383053 3.407530 20 H 4.666989 4.863008 4.057649 3.077577 3.606346 21 H 4.735582 5.598930 5.237088 3.920032 3.582644 22 H 4.097911 5.340266 5.601500 4.617561 3.633893 23 H 4.242924 4.163761 3.847722 3.738947 4.059876 6 7 8 9 10 6 H 0.000000 7 H 2.798482 0.000000 8 O 2.915655 4.575370 0.000000 9 O 4.650865 3.019193 4.465130 0.000000 10 C 4.339652 2.784766 5.137149 2.824259 0.000000 11 C 3.662095 3.114896 3.859565 2.850845 1.492372 12 C 3.009611 3.487303 3.614078 4.140614 2.546192 13 C 2.720939 3.036747 4.465235 4.728169 2.786344 14 C 3.397739 2.563993 5.407973 4.585776 2.401095 15 C 4.213702 2.464491 5.736249 3.718352 1.333556 16 H 2.483567 3.750662 2.632059 4.346874 3.420963 17 H 3.418090 2.581811 3.420630 1.825666 1.912529 18 H 4.626951 4.162185 4.229717 3.168027 2.117044 19 H 5.241119 3.401174 5.711991 2.529954 1.099242 20 H 2.665535 3.748155 4.646321 5.682358 3.890750 21 H 3.823266 2.998704 6.208582 5.437743 3.371468 22 H 5.079914 2.949988 6.743668 4.227292 2.142872 23 H 3.991903 4.558402 4.287937 4.968223 3.125933 11 12 13 14 15 11 C 0.000000 12 C 1.491804 0.000000 13 C 2.472346 1.492157 0.000000 14 C 2.842072 2.513680 1.347324 0.000000 15 C 2.474909 2.926564 2.426383 1.446883 0.000000 16 H 2.153050 1.110421 2.128313 3.299214 3.835427 17 H 1.189120 2.328206 3.108979 3.332163 2.855387 18 H 1.119242 2.174867 3.396694 3.816875 3.304555 19 H 2.180032 3.493746 3.883507 3.430364 2.147082 20 H 3.454874 2.197713 1.104456 2.133854 3.438126 21 H 3.933019 3.514463 2.139265 1.097548 2.185571 22 H 3.495435 4.022534 3.394690 2.186495 1.101283 23 H 2.144147 1.126911 2.158389 3.167994 3.554273 16 17 18 19 20 16 H 0.000000 17 H 2.572144 0.000000 18 H 2.731171 1.861711 0.000000 19 H 4.296573 2.310221 2.374590 0.000000 20 H 2.440480 4.037769 4.315831 4.987669 0.000000 21 H 4.197551 4.334209 4.912048 4.317496 2.488626 22 H 4.930182 3.754729 4.226574 2.543333 4.310960 23 H 1.784046 3.193787 2.330800 3.970879 2.635248 21 22 23 21 H 0.000000 22 H 2.470132 0.000000 23 H 4.110418 4.591949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.774086 -1.331875 -0.366450 2 8 0 -1.931189 -0.669326 0.222160 3 6 0 -1.967506 0.650110 -0.162112 4 6 0 -0.803964 0.904927 -1.096186 5 6 0 -0.168141 -0.276160 -1.284745 6 1 0 -0.662649 1.900947 -1.521006 7 1 0 0.691262 -0.518961 -1.898462 8 8 0 -2.885964 1.327492 0.275953 9 8 0 -0.647253 -2.519784 -0.076208 10 6 0 1.650438 -1.052245 0.660935 11 6 0 0.513291 -0.249859 1.199681 12 6 0 0.628170 1.235100 1.114937 13 6 0 1.560054 1.660183 0.029844 14 6 0 2.429454 0.841113 -0.593493 15 6 0 2.507574 -0.558006 -0.233168 16 1 0 -0.365191 1.698098 0.936325 17 1 0 -0.241501 -0.831750 0.488558 18 1 0 0.323859 -0.596964 2.246742 19 1 0 1.624481 -2.109949 0.959133 20 1 0 1.513910 2.733392 -0.226900 21 1 0 3.093818 1.201690 -1.389242 22 1 0 3.307045 -1.159005 -0.694114 23 1 0 0.978494 1.635726 2.108264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3385070 0.8350101 0.6465589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1309864492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.001816 -0.006766 -0.012651 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.820798805980E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0017 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 -0.110908805 -0.058742573 -0.040864407 2 8 -0.034849635 -0.044670494 0.020912350 3 6 -0.014728758 0.009279534 -0.006099545 4 6 -0.019973956 -0.018157461 0.000801338 5 6 -0.027953176 -0.000423676 -0.014589452 6 1 0.002421167 -0.001589941 -0.004095484 7 1 -0.001470607 0.001027663 -0.005696516 8 8 0.000293458 0.003921739 -0.002858150 9 8 -0.020420044 -0.028889702 -0.021474602 10 6 0.014953185 0.001214695 0.006035846 11 6 0.070760116 0.005478760 -0.006682813 12 6 0.006767264 0.007591067 -0.013059481 13 6 0.002861472 0.010029498 0.001662388 14 6 -0.000776846 0.004407223 0.007028648 15 6 0.007376900 0.010556920 -0.009946313 16 1 -0.003535905 0.003053863 0.010428355 17 1 0.127815060 0.096136596 0.077645083 18 1 -0.005005667 -0.000342504 0.006044313 19 1 0.004620714 -0.000737044 -0.002392424 20 1 0.000691355 -0.001426512 -0.000257426 21 1 0.000521607 0.001627505 -0.000988900 22 1 -0.000446901 -0.000831742 0.000666040 23 1 0.000988001 0.001486585 -0.002218848 ------------------------------------------------------------------- Cartesian Forces: Max 0.127815060 RMS 0.030177311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270619338 RMS 0.030153929 Search for a saddle point. Step number 5 out of a maximum of 133 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 --- -0.48508 -0.04638 -0.01407 -0.00511 0.00666 Eigenvalues --- 0.00858 0.01285 0.01594 0.01758 0.02248 Eigenvalues --- 0.02376 0.03194 0.03387 0.03746 0.04420 Eigenvalues --- 0.05362 0.05608 0.08353 0.08526 0.10041 Eigenvalues --- 0.10693 0.11426 0.11431 0.12330 0.12640 Eigenvalues --- 0.14416 0.14819 0.15526 0.17155 0.20183 Eigenvalues --- 0.21114 0.21743 0.27299 0.29587 0.31048 Eigenvalues --- 0.31296 0.32643 0.33056 0.34040 0.34939 Eigenvalues --- 0.35596 0.35697 0.36387 0.36957 0.37659 Eigenvalues --- 0.38420 0.39087 0.40781 0.41809 0.44169 Eigenvalues --- 0.46275 0.50298 0.52262 0.55677 0.69861 Eigenvalues --- 0.73711 0.79907 0.85834 1.01256 1.19318 Eigenvalues --- 1.40823 4.79677 7.04362 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.50492 -0.44645 -0.38302 -0.32357 0.23298 A3 D9 D43 D42 A6 1 -0.21761 0.19055 -0.17108 -0.13859 0.09843 RFO step: Lambda0=5.791519798D-03 Lambda=-8.96366090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.10179598 RMS(Int)= 0.00696352 Iteration 2 RMS(Cart)= 0.00773239 RMS(Int)= 0.00338786 Iteration 3 RMS(Cart)= 0.00002746 RMS(Int)= 0.00338781 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00338781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75428 0.02978 0.00000 0.00214 0.00288 2.75717 R2 2.88143 0.00750 0.00000 -0.02531 -0.02441 2.85702 R3 2.32325 0.01970 0.00000 -0.01177 -0.01177 2.31148 R4 2.12526 0.27062 0.00000 0.12114 0.12114 2.24640 R5 2.59787 0.01772 0.00000 0.03333 0.03219 2.63006 R6 2.86046 0.00041 0.00000 -0.00983 -0.01093 2.84952 R7 2.31004 -0.00213 0.00000 -0.00326 -0.00326 2.30678 R8 2.55972 -0.00644 0.00000 0.00359 0.00418 2.56390 R9 2.06361 -0.00229 0.00000 -0.00351 -0.00351 2.06010 R10 2.04769 0.00529 0.00000 0.00386 0.00386 2.05155 R11 2.82017 0.01372 0.00000 0.01070 0.01079 2.83097 R12 2.52006 0.01666 0.00000 0.00025 0.00032 2.52038 R13 2.07727 0.00288 0.00000 0.00127 0.00127 2.07853 R14 2.81910 0.01838 0.00000 0.00471 0.00486 2.82396 R15 2.24711 0.09809 0.00000 -0.00072 -0.00072 2.24639 R16 2.11506 0.00129 0.00000 -0.00332 -0.00332 2.11174 R17 2.81977 -0.00120 0.00000 -0.00436 -0.00446 2.81531 R18 2.09839 0.00868 0.00000 0.01264 0.01264 2.11103 R19 2.12955 -0.00007 0.00000 -0.00042 -0.00042 2.12913 R20 2.54607 -0.00536 0.00000 -0.01053 -0.01068 2.53539 R21 2.08712 -0.00160 0.00000 -0.00221 -0.00221 2.08491 R22 2.73421 0.00562 0.00000 0.01279 0.01272 2.74694 R23 2.07407 0.00170 0.00000 0.00219 0.00219 2.07626 R24 2.08112 -0.00066 0.00000 -0.00159 -0.00159 2.07954 A1 1.81725 0.00549 0.00000 0.03533 0.03475 1.85200 A2 2.01063 -0.00017 0.00000 0.03543 0.03073 2.04136 A3 1.43718 0.04594 0.00000 0.00396 0.00901 1.44619 A4 2.44992 -0.01022 0.00000 -0.08157 -0.08305 2.36687 A5 1.53256 0.04751 0.00000 0.00090 0.00194 1.53450 A6 1.77353 -0.03690 0.00000 0.08826 0.09127 1.86480 A7 1.92237 -0.01844 0.00000 -0.03258 -0.03143 1.89094 A8 1.88994 0.00561 0.00000 0.00414 0.00315 1.89309 A9 2.03926 0.00218 0.00000 0.00352 0.00405 2.04332 A10 2.35378 -0.00796 0.00000 -0.00791 -0.00745 2.34633 A11 1.87542 0.00854 0.00000 0.01359 0.01441 1.88983 A12 2.08642 -0.00062 0.00000 0.01601 0.01565 2.10206 A13 2.31910 -0.00853 0.00000 -0.02748 -0.02827 2.29083 A14 1.91063 -0.00396 0.00000 -0.01549 -0.01699 1.89364 A15 2.09570 0.00171 0.00000 0.16779 0.16087 2.25657 A16 2.27379 0.00288 0.00000 -0.14020 -0.14344 2.13035 A17 2.13238 0.00156 0.00000 -0.00330 -0.00381 2.12856 A18 1.98386 0.00177 0.00000 -0.03089 -0.03147 1.95239 A19 2.15756 -0.00298 0.00000 0.02505 0.02391 2.18147 A20 2.04430 -0.02077 0.00000 -0.00474 -0.00487 2.03943 A21 1.57547 0.02663 0.00000 -0.03117 -0.03138 1.54409 A22 1.87543 0.00461 0.00000 0.01298 0.01313 1.88856 A23 2.09672 0.00721 0.00000 -0.00010 -0.00012 2.09660 A24 1.95506 0.00111 0.00000 0.00642 0.00612 1.96118 A25 1.87577 -0.01559 0.00000 0.01304 0.01311 1.88888 A26 1.95301 0.01675 0.00000 0.00839 0.00858 1.96159 A27 1.93402 -0.00528 0.00000 -0.00715 -0.00718 1.92684 A28 1.90471 -0.00169 0.00000 -0.00021 -0.00032 1.90439 A29 1.89962 -0.00037 0.00000 0.00385 0.00389 1.90351 A30 1.92365 -0.01096 0.00000 -0.00246 -0.00261 1.92103 A31 1.84590 0.00043 0.00000 -0.00313 -0.00312 1.84279 A32 2.17274 -0.00367 0.00000 -0.00696 -0.00715 2.16559 A33 2.00399 0.00185 0.00000 0.00668 0.00674 2.01073 A34 2.10614 0.00176 0.00000 -0.00003 0.00003 2.10617 A35 2.10305 -0.00023 0.00000 0.01113 0.01096 2.11402 A36 2.12505 -0.00011 0.00000 -0.00558 -0.00552 2.11952 A37 2.05506 0.00036 0.00000 -0.00561 -0.00555 2.04952 A38 2.08363 0.00349 0.00000 -0.00550 -0.00549 2.07814 A39 2.14715 -0.00246 0.00000 0.00657 0.00646 2.15361 A40 2.05180 -0.00112 0.00000 -0.00170 -0.00176 2.05004 A41 2.90806 0.07887 0.00000 0.00609 0.00609 2.91415 D1 -0.09470 -0.02184 0.00000 0.00926 0.00902 -0.08569 D2 3.13522 0.01896 0.00000 0.10321 0.11348 -3.03449 D3 1.40244 0.03889 0.00000 0.00583 0.00835 1.41079 D4 0.13037 0.02070 0.00000 -0.03304 -0.03178 0.09859 D5 -3.08686 0.02853 0.00000 0.10836 0.12168 -2.96517 D6 -3.13669 -0.03587 0.00000 -0.15231 -0.15294 2.99356 D7 -0.07073 -0.02804 0.00000 -0.01092 0.00052 -0.07020 D8 -1.29279 -0.03874 0.00000 -0.03468 -0.03901 -1.33180 D9 1.77316 -0.03091 0.00000 0.10672 0.11445 1.88762 D10 -2.40286 -0.00594 0.00000 -0.01981 -0.01960 -2.42246 D11 -0.57784 -0.01088 0.00000 0.01551 0.01458 -0.56326 D12 1.88601 -0.01536 0.00000 -0.05185 -0.05111 1.83490 D13 0.03143 0.01599 0.00000 0.01385 0.01327 0.04471 D14 -3.12853 0.00824 0.00000 0.00230 0.00417 -3.12437 D15 0.05408 -0.00251 0.00000 -0.03657 -0.03535 0.01874 D16 3.13271 -0.01140 0.00000 -0.00812 -0.00151 3.13121 D17 -3.06438 0.00704 0.00000 -0.02226 -0.02420 -3.08858 D18 0.01425 -0.00185 0.00000 0.00619 0.00964 0.02389 D19 -0.11325 -0.01154 0.00000 0.04311 0.04136 -0.07189 D20 3.11416 -0.02030 0.00000 -0.13599 -0.11552 2.99864 D21 3.10311 -0.00154 0.00000 0.00672 -0.00001 3.10310 D22 0.04733 -0.01030 0.00000 -0.17238 -0.15688 -0.10955 D23 -0.38078 -0.00439 0.00000 -0.02384 -0.02385 -0.40463 D24 1.79223 0.01332 0.00000 -0.04514 -0.04463 1.74761 D25 -2.59840 0.00626 0.00000 -0.04035 -0.04007 -2.63847 D26 2.90270 -0.00677 0.00000 0.04281 0.04171 2.94441 D27 -1.20747 0.01094 0.00000 0.02151 0.02093 -1.18654 D28 0.68508 0.00387 0.00000 0.02630 0.02549 0.71057 D29 0.11764 0.00479 0.00000 0.04603 0.04601 0.16365 D30 -3.06232 0.00185 0.00000 0.02595 0.02612 -3.03620 D31 3.10307 0.00785 0.00000 -0.03220 -0.03332 3.06975 D32 -0.07689 0.00491 0.00000 -0.05227 -0.05320 -0.13010 D33 0.41610 0.00622 0.00000 -0.00028 -0.00038 0.41571 D34 2.53976 0.01365 0.00000 0.00543 0.00546 2.54522 D35 -1.71763 0.01015 0.00000 -0.00258 -0.00257 -1.72021 D36 -1.46304 -0.01925 0.00000 0.04596 0.04581 -1.41723 D37 0.66062 -0.01182 0.00000 0.05166 0.05165 0.71227 D38 2.68641 -0.01533 0.00000 0.04365 0.04362 2.73003 D39 2.59428 -0.00391 0.00000 0.01979 0.01959 2.61387 D40 -1.56524 0.00352 0.00000 0.02550 0.02543 -1.53981 D41 0.46055 0.00002 0.00000 0.01749 0.01740 0.47795 D42 -0.82369 0.00186 0.00000 -0.10116 -0.10128 -0.92497 D43 1.30568 -0.00238 0.00000 -0.12838 -0.12829 1.17739 D44 -2.71592 -0.01016 0.00000 -0.10589 -0.10585 -2.82177 D45 -0.25332 -0.00452 0.00000 0.00434 0.00448 -0.24885 D46 2.91533 -0.00178 0.00000 0.01728 0.01738 2.93272 D47 -2.39665 -0.00872 0.00000 0.00513 0.00511 -2.39154 D48 0.77200 -0.00597 0.00000 0.01807 0.01802 0.79002 D49 1.86955 -0.00295 0.00000 0.00805 0.00809 1.87764 D50 -1.24498 -0.00020 0.00000 0.02100 0.02100 -1.22398 D51 0.00429 -0.00336 0.00000 0.01417 0.01424 0.01853 D52 3.13884 0.00160 0.00000 0.00373 0.00355 -3.14079 D53 3.11732 -0.00627 0.00000 0.00060 0.00075 3.11807 D54 -0.03131 -0.00130 0.00000 -0.00984 -0.00994 -0.04125 D55 0.07642 0.00262 0.00000 -0.04059 -0.04084 0.03558 D56 -3.02888 0.00543 0.00000 -0.02179 -0.02232 -3.05120 D57 -3.05841 -0.00215 0.00000 -0.03056 -0.03056 -3.08898 D58 0.11947 0.00067 0.00000 -0.01176 -0.01204 0.10743 Item Value Threshold Converged? Maximum Force 0.270619 0.000450 NO RMS Force 0.030154 0.000300 NO Maximum Displacement 0.424364 0.001800 NO RMS Displacement 0.103159 0.001200 NO Predicted change in Energy=-3.934344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474915 -1.589498 -0.219741 2 8 0 -2.025727 -1.669532 1.128950 3 6 0 -2.686189 -0.475707 1.403884 4 6 0 -2.623488 0.398388 0.176774 5 6 0 -1.964151 -0.280060 -0.795737 6 1 0 -3.092150 1.382666 0.175263 7 1 0 -1.903948 0.087685 -1.815416 8 8 0 -3.195236 -0.363841 2.507718 9 8 0 -0.957976 -2.603093 -0.668719 10 6 0 0.897618 -0.437509 -0.663474 11 6 0 0.228421 -0.207599 0.656968 12 6 0 -0.133574 1.202618 0.993726 13 6 0 -0.291699 2.053042 -0.219234 14 6 0 0.129086 1.701685 -1.443803 15 6 0 0.767711 0.417231 -1.679037 16 1 0 -1.080866 1.230854 1.585146 17 1 0 -0.615098 -0.977699 0.327545 18 1 0 0.849655 -0.688534 1.451663 19 1 0 1.304699 -1.456099 -0.744523 20 1 0 -0.755516 3.038778 -0.044764 21 1 0 -0.009530 2.364055 -2.309376 22 1 0 1.167630 0.226282 -2.686301 23 1 0 0.657781 1.635475 1.668866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459029 0.000000 3 C 2.311681 1.391767 0.000000 4 C 2.329835 2.353774 1.507903 0.000000 5 C 1.511870 2.374625 2.323348 1.356759 0.000000 6 H 3.406645 3.370858 2.264479 1.090160 2.231564 7 H 2.354398 3.431025 3.360535 2.140816 1.085636 8 O 3.449749 2.230153 1.220694 2.518171 3.526386 9 O 1.223185 2.289812 3.436301 3.535205 2.534759 10 C 2.674489 3.643708 4.137523 3.715229 2.869147 11 C 2.362121 2.727855 3.020714 2.954859 2.631155 12 C 3.326802 3.442059 3.082344 2.741143 2.958298 13 C 3.829895 4.322269 3.842221 2.886510 2.927937 14 C 3.860445 4.756825 4.558084 3.449857 2.954479 15 C 3.344530 4.476904 4.714994 3.865827 2.954574 16 H 3.371540 3.084334 2.349951 2.248598 2.954938 17 H 1.188741 1.763734 2.387450 2.439257 1.889022 18 H 3.001492 3.055211 3.542565 3.856094 3.624246 19 H 2.831863 3.827165 4.637241 4.440559 3.474345 20 H 4.687119 5.015896 4.263529 3.241921 3.611017 21 H 4.705795 5.670710 5.386747 4.108231 3.619805 22 H 4.045247 5.324263 5.663419 4.753882 3.693057 23 H 4.302985 4.291362 3.963514 3.810964 4.076527 6 7 8 9 10 6 H 0.000000 7 H 2.655484 0.000000 8 O 2.915692 4.534400 0.000000 9 O 4.599269 3.074095 4.484343 0.000000 10 C 4.464836 3.074341 5.178160 2.851843 0.000000 11 C 3.713108 3.278242 3.895011 2.983852 1.498083 12 C 3.074975 3.502653 3.757624 4.234005 2.549448 13 C 2.906468 3.001628 4.659197 4.724992 2.795473 14 C 3.619324 2.622274 5.561657 4.507058 2.403270 15 C 4.389649 2.695360 5.817555 3.622306 1.333726 16 H 2.460911 3.680777 2.804417 4.449063 3.428429 17 H 3.424952 2.718171 3.433233 1.937011 1.887388 18 H 4.632158 4.342654 4.193068 3.380692 2.130520 19 H 5.313838 3.718265 5.658579 2.537921 1.099913 20 H 2.872451 3.628092 4.903591 5.679878 3.898747 21 H 4.079105 3.002445 6.387059 5.316377 3.373525 22 H 5.260370 3.195660 6.808868 4.073598 2.146009 23 H 4.044347 4.593292 4.421163 5.102982 3.129632 11 12 13 14 15 11 C 0.000000 12 C 1.494376 0.000000 13 C 2.479668 1.489798 0.000000 14 C 2.840507 2.501921 1.341671 0.000000 15 C 2.477533 2.927936 2.435005 1.453616 0.000000 16 H 2.155202 1.117111 2.134143 3.295482 3.838504 17 H 1.188738 2.330117 3.096602 3.297056 2.807911 18 H 1.117483 2.180115 3.407466 3.823100 3.321252 19 H 2.163632 3.486964 3.890821 3.441317 2.161259 20 H 3.464033 2.199263 1.103287 2.127827 3.444354 21 H 3.933093 3.503542 2.131910 1.098710 2.188961 22 H 3.499689 4.023551 3.398987 2.190705 1.100444 23 H 2.145975 1.126686 2.154251 3.157945 3.564359 16 17 18 19 20 16 H 0.000000 17 H 2.583836 0.000000 18 H 2.725579 1.868892 0.000000 19 H 4.282289 2.250293 2.370538 0.000000 20 H 2.455819 4.036139 4.325358 4.993803 0.000000 21 H 4.195141 4.299695 4.919543 4.332382 2.477945 22 H 4.930534 3.702831 4.249793 2.572877 4.311188 23 H 1.787071 3.201256 2.342010 3.975019 2.627394 21 22 23 21 H 0.000000 22 H 2.469383 0.000000 23 H 4.099090 4.605785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.767957 -1.307082 -0.330083 2 8 0 -1.945165 -0.709557 0.291136 3 6 0 -2.040068 0.612913 -0.132043 4 6 0 -0.926014 0.881932 -1.111984 5 6 0 -0.215559 -0.262627 -1.273332 6 1 0 -0.823205 1.863235 -1.575581 7 1 0 0.558646 -0.358730 -2.028300 8 8 0 -2.966740 1.272761 0.310647 9 8 0 -0.597569 -2.505861 -0.156654 10 6 0 1.653990 -1.019325 0.767305 11 6 0 0.545229 -0.130737 1.241977 12 6 0 0.720510 1.338322 1.031502 13 6 0 1.660966 1.643732 -0.082843 14 6 0 2.488125 0.744045 -0.636425 15 6 0 2.505718 -0.637740 -0.185469 16 1 0 -0.264280 1.821717 0.820658 17 1 0 -0.201296 -0.747381 0.552377 18 1 0 0.326535 -0.384484 2.308070 19 1 0 1.539030 -2.049637 1.134796 20 1 0 1.669340 2.695585 -0.415673 21 1 0 3.165445 1.017204 -1.457268 22 1 0 3.266926 -1.303483 -0.619435 23 1 0 1.089016 1.806634 1.987697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418414 0.7998231 0.6309043 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0380822662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.014743 -0.006631 0.000233 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.484141678255E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0010 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 -0.093104484 -0.043132405 -0.036825730 2 8 -0.028816939 -0.025208981 0.006411544 3 6 -0.007844746 0.002372202 -0.006478987 4 6 -0.012120019 -0.014535731 0.005940427 5 6 -0.041544655 0.010809319 -0.004273236 6 1 0.000267149 -0.000613261 -0.002397416 7 1 0.010320264 -0.007607896 -0.006499617 8 8 0.001083241 0.001857273 -0.001685292 9 8 -0.008293787 -0.023191609 -0.011320162 10 6 0.008984308 -0.000350722 0.009975117 11 6 0.059471579 -0.000108418 -0.014243342 12 6 0.001716773 0.003876412 -0.008244051 13 6 0.002368422 0.008644908 0.006397458 14 6 0.000883759 -0.001827468 -0.002487658 15 6 0.006436061 0.014503095 -0.006261462 16 1 -0.002651272 0.001704498 0.006163936 17 1 0.099174924 0.072125934 0.067356486 18 1 -0.005060458 0.000127781 0.005492314 19 1 0.007338776 0.000640934 -0.004832769 20 1 -0.000045763 -0.001069546 0.000440509 21 1 0.000945922 0.001010287 -0.001056603 22 1 -0.000658413 -0.001115929 0.000623317 23 1 0.001149359 0.001089324 -0.002194782 ------------------------------------------------------------------- Cartesian Forces: Max 0.099174924 RMS 0.024349257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.207615290 RMS 0.023353920 Search for a saddle point. Step number 6 out of a maximum of 133 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 --- -0.47942 -0.02538 -0.00674 0.00585 0.00803 Eigenvalues --- 0.01264 0.01474 0.01749 0.02066 0.02371 Eigenvalues --- 0.02513 0.03115 0.03586 0.04243 0.04689 Eigenvalues --- 0.05566 0.05609 0.08006 0.08608 0.10094 Eigenvalues --- 0.10713 0.11243 0.11431 0.12329 0.12662 Eigenvalues --- 0.14379 0.15123 0.15515 0.17194 0.20119 Eigenvalues --- 0.21077 0.21643 0.27400 0.29542 0.30967 Eigenvalues --- 0.31389 0.32668 0.33095 0.34033 0.34950 Eigenvalues --- 0.35605 0.35708 0.36370 0.36955 0.37659 Eigenvalues --- 0.38388 0.39055 0.40874 0.41799 0.44167 Eigenvalues --- 0.46262 0.50430 0.52303 0.55642 0.69767 Eigenvalues --- 0.73665 0.79913 0.85740 1.00482 1.19312 Eigenvalues --- 1.40658 4.79358 7.05067 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.51569 0.45016 0.36987 0.32641 -0.23794 A3 D9 D43 D42 A4 1 0.21852 -0.16989 0.15875 0.12766 -0.09216 RFO step: Lambda0=3.962275106D-03 Lambda=-6.59102481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.09442043 RMS(Int)= 0.00427890 Iteration 2 RMS(Cart)= 0.00698027 RMS(Int)= 0.00222420 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00222415 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00222415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75717 0.01574 0.00000 -0.01436 -0.01380 2.74336 R2 2.85702 0.00767 0.00000 0.00471 0.00525 2.86227 R3 2.31148 0.01987 0.00000 -0.00349 -0.00349 2.30800 R4 2.24640 0.20762 0.00000 0.15199 0.15199 2.39839 R5 2.63006 0.00580 0.00000 -0.00725 -0.00811 2.62195 R6 2.84952 -0.00254 0.00000 0.00579 0.00513 2.85465 R7 2.30678 -0.00181 0.00000 -0.00659 -0.00659 2.30019 R8 2.56390 -0.00151 0.00000 -0.02114 -0.02073 2.54318 R9 2.06010 -0.00067 0.00000 0.00331 0.00331 2.06342 R10 2.05155 0.00410 0.00000 0.00146 0.00146 2.05302 R11 2.83097 0.01093 0.00000 0.01916 0.01902 2.84999 R12 2.52038 0.01440 0.00000 -0.01355 -0.01336 2.50701 R13 2.07853 0.00248 0.00000 0.00722 0.00722 2.08575 R14 2.82396 0.01270 0.00000 0.00566 0.00642 2.83038 R15 2.24639 0.07213 0.00000 -0.02488 -0.02488 2.22150 R16 2.11174 0.00104 0.00000 -0.00126 -0.00126 2.11048 R17 2.81531 -0.00159 0.00000 -0.00951 -0.00967 2.80564 R18 2.11103 0.00555 0.00000 0.02187 0.02187 2.13291 R19 2.12913 -0.00009 0.00000 -0.00103 -0.00103 2.12810 R20 2.53539 0.00102 0.00000 -0.00051 -0.00085 2.53455 R21 2.08491 -0.00087 0.00000 -0.00042 -0.00042 2.08449 R22 2.74694 -0.00091 0.00000 0.01328 0.01294 2.75987 R23 2.07626 0.00132 0.00000 0.00490 0.00490 2.08116 R24 2.07954 -0.00062 0.00000 -0.00541 -0.00541 2.07413 A1 1.85200 -0.00054 0.00000 -0.03607 -0.03891 1.81309 A2 2.04136 -0.00351 0.00000 0.02583 0.02167 2.06303 A3 1.44619 0.03492 0.00000 0.06187 0.06440 1.51059 A4 2.36687 -0.00356 0.00000 -0.01681 -0.01883 2.34804 A5 1.53450 0.04023 0.00000 0.02688 0.02787 1.56236 A6 1.86480 -0.03400 0.00000 0.02830 0.02819 1.89299 A7 1.89094 -0.00719 0.00000 0.03264 0.03195 1.92289 A8 1.89309 0.00397 0.00000 -0.02449 -0.02603 1.86706 A9 2.04332 0.00004 0.00000 0.01917 0.01997 2.06329 A10 2.34633 -0.00422 0.00000 0.00549 0.00625 2.35258 A11 1.88983 0.00369 0.00000 -0.00156 -0.00185 1.88799 A12 2.10206 0.00018 0.00000 0.01145 0.01170 2.11376 A13 2.29083 -0.00407 0.00000 -0.00979 -0.00971 2.28111 A14 1.89364 -0.00182 0.00000 0.01891 0.01780 1.91144 A15 2.25657 -0.01154 0.00000 -0.11309 -0.11478 2.14180 A16 2.13035 0.01301 0.00000 0.10152 0.09916 2.22951 A17 2.12856 0.00133 0.00000 0.02273 0.01735 2.14591 A18 1.95239 0.00552 0.00000 -0.10005 -0.10133 1.85106 A19 2.18147 -0.00624 0.00000 0.04300 0.03578 2.21725 A20 2.03943 -0.01746 0.00000 -0.02853 -0.03005 2.00938 A21 1.54409 0.02905 0.00000 0.03306 0.03203 1.57612 A22 1.88856 0.00354 0.00000 0.00969 0.01099 1.89954 A23 2.09660 -0.00250 0.00000 -0.02383 -0.02122 2.07537 A24 1.96118 0.00230 0.00000 -0.00194 -0.00339 1.95780 A25 1.88888 -0.01065 0.00000 0.02081 0.02045 1.90933 A26 1.96159 0.01433 0.00000 0.00107 0.00218 1.96377 A27 1.92684 -0.00577 0.00000 -0.05633 -0.05639 1.87045 A28 1.90439 -0.00099 0.00000 0.01260 0.01201 1.91640 A29 1.90351 0.00005 0.00000 0.05929 0.06039 1.96390 A30 1.92103 -0.00977 0.00000 -0.02162 -0.02312 1.89792 A31 1.84279 0.00119 0.00000 0.00477 0.00487 1.84765 A32 2.16559 -0.00330 0.00000 -0.00625 -0.00805 2.15754 A33 2.01073 0.00106 0.00000 0.01917 0.01921 2.02994 A34 2.10617 0.00215 0.00000 -0.01494 -0.01471 2.09145 A35 2.11402 -0.00191 0.00000 0.02566 0.02398 2.13799 A36 2.11952 0.00135 0.00000 -0.01383 -0.01320 2.10633 A37 2.04952 0.00062 0.00000 -0.01227 -0.01166 2.03786 A38 2.07814 0.00461 0.00000 -0.04255 -0.04398 2.03416 A39 2.15361 -0.00315 0.00000 0.03807 0.03698 2.19059 A40 2.05004 -0.00151 0.00000 0.00032 -0.00005 2.05000 A41 2.91415 0.06133 0.00000 -0.00147 -0.00147 2.91267 D1 -0.08569 -0.01828 0.00000 -0.10985 -0.10897 -0.19466 D2 -3.03449 0.01357 0.00000 0.00472 0.00843 -3.02606 D3 1.41079 0.03453 0.00000 -0.05778 -0.05825 1.35253 D4 0.09859 0.01672 0.00000 0.09085 0.08941 0.18800 D5 -2.96517 0.02122 0.00000 -0.02377 -0.01804 -2.98321 D6 2.99356 -0.02389 0.00000 -0.04927 -0.05091 2.94265 D7 -0.07020 -0.01939 0.00000 -0.16388 -0.15836 -0.22856 D8 -1.33180 -0.03172 0.00000 0.01549 0.01312 -1.31868 D9 1.88762 -0.02722 0.00000 -0.09912 -0.09433 1.79329 D10 -2.42246 -0.00242 0.00000 0.00893 0.00907 -2.41339 D11 -0.56326 -0.01128 0.00000 -0.03596 -0.03605 -0.59931 D12 1.83490 -0.00808 0.00000 -0.03537 -0.03542 1.79947 D13 0.04471 0.01365 0.00000 0.09005 0.09004 0.13474 D14 -3.12437 0.00701 0.00000 0.09519 0.09663 -3.02774 D15 0.01874 -0.00305 0.00000 -0.03110 -0.02958 -0.01085 D16 3.13121 -0.00946 0.00000 -0.02833 -0.02514 3.10607 D17 -3.08858 0.00510 0.00000 -0.03766 -0.03791 -3.12650 D18 0.02389 -0.00131 0.00000 -0.03489 -0.03347 -0.00958 D19 -0.07189 -0.00867 0.00000 -0.03920 -0.03984 -0.11173 D20 2.99864 -0.01403 0.00000 0.05430 0.06273 3.06137 D21 3.10310 -0.00144 0.00000 -0.04289 -0.04538 3.05773 D22 -0.10955 -0.00680 0.00000 0.05061 0.05720 -0.05235 D23 -0.40463 -0.00249 0.00000 -0.13220 -0.13272 -0.53735 D24 1.74761 0.00645 0.00000 -0.14900 -0.14790 1.59970 D25 -2.63847 0.00533 0.00000 -0.11503 -0.11375 -2.75222 D26 2.94441 -0.00481 0.00000 0.03267 0.02639 2.97080 D27 -1.18654 0.00413 0.00000 0.01587 0.01121 -1.17533 D28 0.71057 0.00301 0.00000 0.04983 0.04536 0.75593 D29 0.16365 0.00203 0.00000 0.17025 0.16956 0.33321 D30 -3.03620 0.00096 0.00000 0.08347 0.08437 -2.95183 D31 3.06975 0.00625 0.00000 -0.03455 -0.04108 3.02867 D32 -0.13010 0.00518 0.00000 -0.12133 -0.12627 -0.25637 D33 0.41571 0.00557 0.00000 0.04234 0.04025 0.45596 D34 2.54522 0.01146 0.00000 0.07888 0.07844 2.62366 D35 -1.72021 0.00908 0.00000 0.06023 0.05975 -1.66045 D36 -1.41723 -0.01884 0.00000 0.03523 0.03341 -1.38382 D37 0.71227 -0.01295 0.00000 0.07176 0.07161 0.78388 D38 2.73003 -0.01533 0.00000 0.05312 0.05292 2.78295 D39 2.61387 -0.00255 0.00000 0.02934 0.02702 2.64089 D40 -1.53981 0.00334 0.00000 0.06588 0.06522 -1.47460 D41 0.47795 0.00096 0.00000 0.04724 0.04653 0.52447 D42 -0.92497 0.00242 0.00000 -0.08381 -0.08245 -1.00742 D43 1.17739 -0.00015 0.00000 -0.10362 -0.10415 1.07324 D44 -2.82177 -0.01027 0.00000 -0.10695 -0.10779 -2.92956 D45 -0.24885 -0.00470 0.00000 -0.01486 -0.01442 -0.26327 D46 2.93272 -0.00218 0.00000 0.04359 0.04498 2.97770 D47 -2.39154 -0.00706 0.00000 0.01404 0.01315 -2.37839 D48 0.79002 -0.00454 0.00000 0.07248 0.07256 0.86258 D49 1.87764 -0.00309 0.00000 -0.01338 -0.01398 1.86366 D50 -1.22398 -0.00057 0.00000 0.04506 0.04543 -1.17855 D51 0.01853 -0.00283 0.00000 0.04871 0.05018 0.06871 D52 -3.14079 0.00190 0.00000 0.01802 0.01817 -3.12262 D53 3.11807 -0.00551 0.00000 -0.01203 -0.01047 3.10760 D54 -0.04125 -0.00079 0.00000 -0.04271 -0.04249 -0.08374 D55 0.03558 0.00360 0.00000 -0.12656 -0.12592 -0.09034 D56 -3.05120 0.00468 0.00000 -0.04629 -0.04921 -3.10041 D57 -3.08898 -0.00095 0.00000 -0.09703 -0.09504 3.09916 D58 0.10743 0.00013 0.00000 -0.01676 -0.01834 0.08909 Item Value Threshold Converged? Maximum Force 0.207615 0.000450 NO RMS Force 0.023354 0.000300 NO Maximum Displacement 0.329213 0.001800 NO RMS Displacement 0.096497 0.001200 NO Predicted change in Energy=-3.762083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509218 -1.550172 -0.277413 2 8 0 -2.106478 -1.743067 1.031624 3 6 0 -2.737485 -0.578899 1.445911 4 6 0 -2.714405 0.375766 0.275422 5 6 0 -2.081894 -0.228939 -0.747033 6 1 0 -3.183519 1.359621 0.340512 7 1 0 -1.947721 0.142629 -1.759071 8 8 0 -3.184868 -0.538053 2.577181 9 8 0 -1.020590 -2.519358 -0.837404 10 6 0 0.998358 -0.392111 -0.622631 11 6 0 0.253165 -0.173609 0.670217 12 6 0 -0.122129 1.248025 0.955590 13 6 0 -0.261593 2.058348 -0.280617 14 6 0 0.200562 1.670849 -1.478589 15 6 0 0.817141 0.365035 -1.696830 16 1 0 -1.070396 1.225917 1.567338 17 1 0 -0.582892 -0.923230 0.322307 18 1 0 0.837434 -0.630995 1.504908 19 1 0 1.352769 -1.437102 -0.597885 20 1 0 -0.690332 3.067263 -0.158028 21 1 0 0.086162 2.319012 -2.361574 22 1 0 1.202566 0.148948 -2.701538 23 1 0 0.657901 1.723710 1.613979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451726 0.000000 3 C 2.328488 1.387476 0.000000 4 C 2.338234 2.330423 1.510617 0.000000 5 C 1.514647 2.335982 2.315442 1.345791 0.000000 6 H 3.413504 3.356238 2.275679 1.091914 2.218075 7 H 2.291979 3.371800 3.378792 2.186623 1.086410 8 O 3.461343 2.236902 1.217206 2.520812 3.516034 9 O 1.221339 2.296747 3.453497 3.533997 2.525976 10 C 2.783561 3.768507 4.274374 3.896248 3.087079 11 C 2.428769 2.856874 3.116078 3.043706 2.732061 12 C 3.357710 3.590272 3.227716 2.818397 2.986809 13 C 3.818114 4.424515 4.008243 3.025979 2.960190 14 C 3.839419 4.824772 4.716586 3.640169 3.058427 15 C 3.330871 4.520631 4.837685 4.044962 3.107946 16 H 3.361895 3.189878 2.459937 2.257115 2.914798 17 H 1.269173 1.869914 2.454245 2.496586 1.967876 18 H 3.086799 3.182344 3.575785 3.891113 3.708822 19 H 2.882092 3.836053 4.652288 4.537737 3.644010 20 H 4.691005 5.153642 4.478611 3.395425 3.626062 21 H 4.675419 5.729045 5.555881 4.309656 3.714736 22 H 4.014618 5.335353 5.766723 4.925079 3.840647 23 H 4.357989 4.472077 4.105959 3.870547 4.110193 6 7 8 9 10 6 H 0.000000 7 H 2.723328 0.000000 8 O 2.933233 4.560366 0.000000 9 O 4.594805 2.965673 4.502118 0.000000 10 C 4.635117 3.202628 5.268726 2.940656 0.000000 11 C 3.777605 3.293227 3.948341 3.065602 1.508149 12 C 3.124562 3.453124 3.898718 4.267931 2.536990 13 C 3.067845 2.949378 4.842916 4.673487 2.776545 14 C 3.854607 2.651272 5.726224 4.411367 2.371697 15 C 4.598396 2.774491 5.924425 3.526413 1.326655 16 H 2.447094 3.606689 2.932979 4.451107 3.419608 17 H 3.460492 2.707573 3.464549 2.020924 1.917119 18 H 4.635346 4.359947 4.163810 3.536184 2.146947 19 H 5.411114 3.838898 5.610657 2.619443 1.103732 20 H 3.062771 3.563404 5.167434 5.637461 3.877474 21 H 4.348852 3.039133 6.576759 5.192092 3.347568 22 H 5.473348 3.288250 6.898291 3.941735 2.157847 23 H 4.063347 4.546047 4.561819 5.179791 3.097585 11 12 13 14 15 11 C 0.000000 12 C 1.497773 0.000000 13 C 2.480059 1.484682 0.000000 14 C 2.832342 2.491613 1.341223 0.000000 15 C 2.492212 2.949107 2.456957 1.460462 0.000000 16 H 2.124926 1.128687 2.182209 3.330310 3.867648 17 H 1.175570 2.308181 3.058849 3.253655 2.774281 18 H 1.116817 2.180190 3.410062 3.821694 3.353150 19 H 2.100863 3.434896 3.863288 3.429661 2.177676 20 H 3.475547 2.207403 1.103066 2.118383 3.455782 21 H 3.928461 3.491988 2.125856 1.101302 2.189576 22 H 3.517690 4.041951 3.413272 2.194492 1.097581 23 H 2.157386 1.126143 2.132357 3.126648 3.582292 16 17 18 19 20 16 H 0.000000 17 H 2.531126 0.000000 18 H 2.663050 1.871168 0.000000 19 H 4.201379 2.203996 2.310220 0.000000 20 H 2.551841 4.020734 4.333191 4.965585 0.000000 21 H 4.238966 4.261805 4.921040 4.338581 2.453251 22 H 4.954747 3.671657 4.293696 2.638839 4.309184 23 H 1.799161 3.195978 2.364057 3.919938 2.600553 21 22 23 21 H 0.000000 22 H 2.463962 0.000000 23 H 4.060332 4.626037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.744240 -1.290745 -0.311457 2 8 0 -1.970681 -0.770207 0.265077 3 6 0 -2.141474 0.559163 -0.093664 4 6 0 -1.069782 0.883509 -1.107685 5 6 0 -0.322033 -0.219546 -1.295545 6 1 0 -1.012509 1.870107 -1.572035 7 1 0 0.488645 -0.360511 -2.004923 8 8 0 -3.061773 1.177239 0.408951 9 8 0 -0.510806 -2.483536 -0.191340 10 6 0 1.742803 -0.931768 0.886025 11 6 0 0.598529 -0.027308 1.269561 12 6 0 0.793244 1.420245 0.937898 13 6 0 1.721679 1.622235 -0.202931 14 6 0 2.538018 0.667963 -0.673925 15 6 0 2.529704 -0.697579 -0.156068 16 1 0 -0.229037 1.858576 0.746220 17 1 0 -0.136057 -0.667260 0.611678 18 1 0 0.361389 -0.184075 2.349594 19 1 0 1.527762 -1.909764 1.350251 20 1 0 1.787342 2.647650 -0.604138 21 1 0 3.220805 0.876109 -1.512580 22 1 0 3.260218 -1.401895 -0.574364 23 1 0 1.198834 1.966087 1.835535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3525899 0.7574414 0.6116422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6905433506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.012399 -0.008567 -0.006012 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.183268080762E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0004 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 -0.094044802 -0.024762971 -0.025520381 2 8 -0.005710695 -0.033878869 0.009994952 3 6 -0.002899914 0.008835508 -0.017748137 4 6 -0.015704868 -0.005660462 0.009560173 5 6 -0.011769480 0.005999683 -0.013975658 6 1 -0.000838683 -0.002005114 -0.001795847 7 1 0.003242536 -0.001062307 -0.004038787 8 8 -0.000832983 0.000243570 0.002169227 9 8 -0.001650918 -0.014742932 -0.003646402 10 6 -0.006440745 -0.027503802 0.024540273 11 6 0.055589144 0.006272394 -0.020696736 12 6 -0.004867048 -0.001798166 0.000835222 13 6 0.004056981 0.007880225 0.004970789 14 6 -0.004775296 -0.003073880 -0.011731891 15 6 0.008401942 0.030743643 -0.002412409 16 1 0.001229924 0.006783379 -0.000700699 17 1 0.067619335 0.049869995 0.055854292 18 1 -0.005232468 -0.000305868 0.004290680 19 1 0.013881904 0.002259082 -0.011153751 20 1 -0.001655215 -0.001772921 0.001881527 21 1 0.001642015 0.000532035 -0.000231206 22 1 -0.000297594 -0.002724080 0.000426729 23 1 0.001056929 -0.000128145 -0.000871961 ------------------------------------------------------------------- Cartesian Forces: Max 0.094044802 RMS 0.020747957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.149413042 RMS 0.017398745 Search for a saddle point. Step number 7 out of a maximum of 133 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 --- -0.47547 -0.01417 0.00420 0.00737 0.01264 Eigenvalues --- 0.01293 0.01665 0.01938 0.02364 0.02535 Eigenvalues --- 0.02915 0.03559 0.04197 0.04389 0.04768 Eigenvalues --- 0.05591 0.05732 0.07599 0.08676 0.10045 Eigenvalues --- 0.10695 0.11029 0.11444 0.12269 0.12672 Eigenvalues --- 0.14045 0.15081 0.15494 0.17118 0.19808 Eigenvalues --- 0.21235 0.21489 0.27388 0.29523 0.30908 Eigenvalues --- 0.31311 0.32656 0.33087 0.34040 0.34943 Eigenvalues --- 0.35603 0.35690 0.36353 0.36945 0.37620 Eigenvalues --- 0.38320 0.38991 0.40818 0.41727 0.44166 Eigenvalues --- 0.46196 0.50374 0.52197 0.55568 0.69647 Eigenvalues --- 0.73628 0.79862 0.85552 1.00240 1.19309 Eigenvalues --- 1.40545 4.79352 7.04255 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.51818 -0.45305 -0.36509 -0.32715 0.23565 A3 D9 D43 D42 A6 1 -0.22089 0.18147 -0.15282 -0.12479 0.08965 RFO step: Lambda0=2.406872928D-03 Lambda=-4.89730340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.12931710 RMS(Int)= 0.00523436 Iteration 2 RMS(Cart)= 0.00898343 RMS(Int)= 0.00080333 Iteration 3 RMS(Cart)= 0.00003965 RMS(Int)= 0.00080308 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74336 0.00792 0.00000 -0.00673 -0.00645 2.73692 R2 2.86227 0.00923 0.00000 -0.01810 -0.01794 2.84433 R3 2.30800 0.01271 0.00000 -0.00219 -0.00219 2.30581 R4 2.39839 0.14941 0.00000 0.15812 0.15812 2.55651 R5 2.62195 0.00916 0.00000 0.01640 0.01632 2.63827 R6 2.85465 -0.00302 0.00000 -0.00428 -0.00454 2.85011 R7 2.30019 0.00233 0.00000 -0.00023 -0.00023 2.29996 R8 2.54318 0.00395 0.00000 0.01671 0.01660 2.55978 R9 2.06342 -0.00155 0.00000 0.00058 0.00058 2.06399 R10 2.05302 0.00380 0.00000 0.00242 0.00242 2.05544 R11 2.84999 0.00505 0.00000 -0.00347 -0.00372 2.84627 R12 2.50701 0.02253 0.00000 0.02315 0.02320 2.53021 R13 2.08575 0.00207 0.00000 0.00100 0.00100 2.08675 R14 2.83038 0.01202 0.00000 0.02325 0.02289 2.85327 R15 2.22150 0.05225 0.00000 -0.00240 -0.00240 2.21910 R16 2.11048 0.00059 0.00000 -0.00486 -0.00486 2.10562 R17 2.80564 0.00002 0.00000 -0.00609 -0.00613 2.79952 R18 2.13291 -0.00155 0.00000 0.00773 0.00773 2.14064 R19 2.12810 0.00017 0.00000 -0.00334 -0.00334 2.12477 R20 2.53455 0.00172 0.00000 0.01892 0.01921 2.55376 R21 2.08449 -0.00077 0.00000 -0.00380 -0.00380 2.08069 R22 2.75987 -0.00342 0.00000 -0.02904 -0.02869 2.73118 R23 2.08116 0.00033 0.00000 -0.00195 -0.00195 2.07921 R24 2.07413 0.00004 0.00000 0.00370 0.00370 2.07782 A1 1.81309 0.00785 0.00000 0.06064 0.06051 1.87360 A2 2.06303 -0.00998 0.00000 -0.07030 -0.07108 1.99195 A3 1.51059 0.02131 0.00000 0.01135 0.01322 1.52381 A4 2.34804 -0.00462 0.00000 0.02338 0.02338 2.37142 A5 1.56236 0.03406 0.00000 -0.04720 -0.04717 1.51520 A6 1.89299 -0.02876 0.00000 0.00853 0.00906 1.90205 A7 1.92289 -0.01453 0.00000 -0.04173 -0.04148 1.88141 A8 1.86706 0.01008 0.00000 0.01051 0.00985 1.87691 A9 2.06329 -0.00489 0.00000 -0.00720 -0.00700 2.05629 A10 2.35258 -0.00532 0.00000 -0.00279 -0.00259 2.34999 A11 1.88799 0.00037 0.00000 0.02164 0.02106 1.90904 A12 2.11376 0.00082 0.00000 0.00026 0.00053 2.11430 A13 2.28111 -0.00126 0.00000 -0.02207 -0.02177 2.25934 A14 1.91144 -0.00587 0.00000 -0.04242 -0.04276 1.86868 A15 2.14180 -0.00085 0.00000 -0.01414 -0.01399 2.12781 A16 2.22951 0.00686 0.00000 0.05618 0.05626 2.28577 A17 2.14591 -0.00692 0.00000 -0.00908 -0.00950 2.13642 A18 1.85106 0.01753 0.00000 0.09956 0.09993 1.95099 A19 2.21725 -0.00850 0.00000 -0.08069 -0.08063 2.13662 A20 2.00938 -0.01035 0.00000 -0.06720 -0.06829 1.94108 A21 1.57612 0.02292 0.00000 -0.00466 -0.00313 1.57299 A22 1.89954 0.00129 0.00000 0.03607 0.03557 1.93512 A23 2.07537 -0.00458 0.00000 0.02608 0.02477 2.10014 A24 1.95780 0.00228 0.00000 -0.00304 -0.00225 1.95555 A25 1.90933 -0.00854 0.00000 0.01511 0.01449 1.92381 A26 1.96377 0.01173 0.00000 0.04667 0.04379 2.00755 A27 1.87045 -0.00058 0.00000 -0.06338 -0.06250 1.80795 A28 1.91640 -0.00177 0.00000 -0.00447 -0.00482 1.91158 A29 1.96390 -0.00480 0.00000 -0.01395 -0.01296 1.95095 A30 1.89792 -0.00598 0.00000 0.01750 0.01817 1.91608 A31 1.84765 0.00083 0.00000 0.01518 0.01446 1.86212 A32 2.15754 -0.00166 0.00000 -0.03299 -0.03541 2.12213 A33 2.02994 -0.00131 0.00000 0.03046 0.02908 2.05901 A34 2.09145 0.00283 0.00000 -0.00678 -0.00812 2.08333 A35 2.13799 -0.00522 0.00000 -0.02585 -0.02645 2.11154 A36 2.10633 0.00326 0.00000 0.01046 0.01058 2.11690 A37 2.03786 0.00220 0.00000 0.01654 0.01670 2.05456 A38 2.03416 0.01108 0.00000 0.04791 0.04689 2.08104 A39 2.19059 -0.00744 0.00000 -0.04713 -0.04701 2.14358 A40 2.05000 -0.00352 0.00000 0.00324 0.00354 2.05354 A41 2.91267 0.04901 0.00000 0.03319 0.03319 2.94586 D1 -0.19466 -0.00940 0.00000 0.02645 0.02688 -0.16778 D2 -3.02606 0.00814 0.00000 -0.01611 -0.01400 -3.04006 D3 1.35253 0.03053 0.00000 -0.02346 -0.02256 1.32998 D4 0.18800 0.00818 0.00000 -0.04810 -0.04828 0.13972 D5 -2.98321 0.01296 0.00000 -0.05976 -0.06018 -3.04339 D6 2.94265 -0.01445 0.00000 -0.01873 -0.01756 2.92508 D7 -0.22856 -0.00967 0.00000 -0.03040 -0.02946 -0.25802 D8 -1.31868 -0.02204 0.00000 -0.04661 -0.04567 -1.36435 D9 1.79329 -0.01726 0.00000 -0.05827 -0.05757 1.73573 D10 -2.41339 -0.00906 0.00000 -0.05202 -0.05194 -2.46532 D11 -0.59931 -0.00388 0.00000 0.01150 0.01116 -0.58815 D12 1.79947 -0.00261 0.00000 0.01761 0.01786 1.81734 D13 0.13474 0.00812 0.00000 -0.00326 -0.00271 0.13204 D14 -3.02774 0.00296 0.00000 0.01782 0.01773 -3.01001 D15 -0.01085 -0.00382 0.00000 -0.03280 -0.03377 -0.04461 D16 3.10607 -0.00672 0.00000 -0.03961 -0.04026 3.06581 D17 -3.12650 0.00252 0.00000 -0.05895 -0.05915 3.09754 D18 -0.00958 -0.00038 0.00000 -0.06576 -0.06564 -0.07522 D19 -0.11173 -0.00229 0.00000 0.05306 0.05276 -0.05897 D20 3.06137 -0.00720 0.00000 0.06713 0.06792 3.12929 D21 3.05773 0.00094 0.00000 0.06022 0.05944 3.11717 D22 -0.05235 -0.00397 0.00000 0.07429 0.07460 0.02225 D23 -0.53735 0.00182 0.00000 -0.04058 -0.03917 -0.57652 D24 1.59970 0.00624 0.00000 -0.03377 -0.03198 1.56772 D25 -2.75222 0.00571 0.00000 -0.01454 -0.01252 -2.76474 D26 2.97080 -0.00232 0.00000 -0.04981 -0.05040 2.92040 D27 -1.17533 0.00210 0.00000 -0.04300 -0.04321 -1.21854 D28 0.75593 0.00157 0.00000 -0.02377 -0.02375 0.73218 D29 0.33321 -0.00227 0.00000 -0.02081 -0.01945 0.31376 D30 -2.95183 -0.00146 0.00000 0.01411 0.01384 -2.93799 D31 3.02867 0.00837 0.00000 0.03352 0.03396 3.06263 D32 -0.25637 0.00918 0.00000 0.06845 0.06725 -0.18912 D33 0.45596 0.00571 0.00000 0.12555 0.12622 0.58218 D34 2.62366 0.00691 0.00000 0.09340 0.09279 2.71645 D35 -1.66045 0.00669 0.00000 0.07498 0.07520 -1.58526 D36 -1.38382 -0.01410 0.00000 0.16217 0.16330 -1.22052 D37 0.78388 -0.01289 0.00000 0.13003 0.12987 0.91375 D38 2.78295 -0.01312 0.00000 0.11161 0.11228 2.89523 D39 2.64089 0.00087 0.00000 0.11702 0.11806 2.75895 D40 -1.47460 0.00207 0.00000 0.08488 0.08464 -1.38996 D41 0.52447 0.00185 0.00000 0.06645 0.06704 0.59151 D42 -1.00742 0.00082 0.00000 -0.12523 -0.12468 -1.13210 D43 1.07324 0.00168 0.00000 -0.19961 -0.20049 0.87275 D44 -2.92956 -0.00804 0.00000 -0.16406 -0.16371 -3.09327 D45 -0.26327 -0.00346 0.00000 -0.13389 -0.13451 -0.39778 D46 2.97770 -0.00200 0.00000 -0.02528 -0.02588 2.95182 D47 -2.37839 -0.00780 0.00000 -0.07500 -0.07466 -2.45305 D48 0.86258 -0.00635 0.00000 0.03360 0.03397 0.89655 D49 1.86366 -0.00217 0.00000 -0.09664 -0.09637 1.76729 D50 -1.17855 -0.00072 0.00000 0.01196 0.01226 -1.16629 D51 0.06871 -0.00414 0.00000 0.04521 0.04315 0.11187 D52 -3.12262 0.00204 0.00000 0.07439 0.07237 -3.05026 D53 3.10760 -0.00588 0.00000 -0.06511 -0.06497 3.04262 D54 -0.08374 0.00030 0.00000 -0.03592 -0.03576 -0.11950 D55 -0.09034 0.00588 0.00000 0.03428 0.03326 -0.05707 D56 -3.10041 0.00560 0.00000 0.00697 0.00625 -3.09417 D57 3.09916 -0.00011 0.00000 0.00628 0.00517 3.10434 D58 0.08909 -0.00039 0.00000 -0.02103 -0.02184 0.06724 Item Value Threshold Converged? Maximum Force 0.149413 0.000450 NO RMS Force 0.017399 0.000300 NO Maximum Displacement 0.500933 0.001800 NO RMS Displacement 0.130965 0.001200 NO Predicted change in Energy=-2.909996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614585 -1.513516 -0.346839 2 8 0 -2.137976 -1.872913 0.954894 3 6 0 -2.768150 -0.746588 1.487248 4 6 0 -2.801798 0.307543 0.409106 5 6 0 -2.166129 -0.156597 -0.693336 6 1 0 -3.311682 1.260510 0.566630 7 1 0 -1.995205 0.302751 -1.664344 8 8 0 -3.153314 -0.803135 2.640394 9 8 0 -1.134820 -2.448396 -0.967053 10 6 0 1.026793 -0.391232 -0.541333 11 6 0 0.212612 -0.138573 0.700381 12 6 0 -0.072920 1.333584 0.876389 13 6 0 -0.244525 2.093655 -0.383575 14 6 0 0.275092 1.654879 -1.551361 15 6 0 0.902920 0.356467 -1.645117 16 1 0 -1.013299 1.348656 1.507776 17 1 0 -0.623105 -0.861284 0.302584 18 1 0 0.707946 -0.578540 1.596270 19 1 0 1.430581 -1.418759 -0.564565 20 1 0 -0.631983 3.122169 -0.317588 21 1 0 0.218534 2.263243 -2.466395 22 1 0 1.347875 0.073130 -2.609854 23 1 0 0.739674 1.802533 1.496068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448314 0.000000 3 C 2.298427 1.396112 0.000000 4 C 2.301560 2.343700 1.508215 0.000000 5 C 1.505155 2.379747 2.337834 1.354577 0.000000 6 H 3.377836 3.368482 2.274072 1.092219 2.215400 7 H 2.275856 3.407977 3.410439 2.224817 1.087691 8 O 3.434514 2.239698 1.217085 2.517105 3.536426 9 O 1.220181 2.243075 3.404044 3.502546 2.528016 10 C 2.876496 3.801295 4.317756 4.006211 3.205138 11 C 2.515111 2.932231 3.142258 3.061132 2.757024 12 C 3.461068 3.814740 3.458978 2.952606 3.011013 13 C 3.858769 4.594597 4.235049 3.218413 2.975256 14 C 3.880784 4.954749 4.925598 3.889216 3.158673 15 C 3.394142 4.580092 4.950273 4.236409 3.253949 16 H 3.463116 3.456745 2.733125 2.343015 2.905116 17 H 1.352845 1.934874 2.453122 2.474713 1.967070 18 H 3.169227 3.191557 3.481863 3.809567 3.698735 19 H 3.054410 3.905075 4.721345 4.673455 3.813916 20 H 4.738769 5.370109 4.773670 3.627438 3.639381 21 H 4.702846 5.862265 5.797471 4.606048 3.832229 22 H 4.051524 5.352165 5.865138 5.137008 4.009244 23 H 4.464865 4.699218 4.336234 3.994810 4.132235 6 7 8 9 10 6 H 0.000000 7 H 2.761821 0.000000 8 O 2.929882 4.592927 0.000000 9 O 4.565840 2.965686 4.449144 0.000000 10 C 4.772650 3.297763 5.269379 3.014255 0.000000 11 C 3.794202 3.265141 3.941415 3.151380 1.506181 12 C 3.254361 3.348600 4.143200 4.339272 2.488834 13 C 3.317298 2.812932 5.098709 4.665116 2.795675 14 C 4.184061 2.644857 5.946984 4.377915 2.402453 15 C 4.844790 2.898687 6.013595 3.532622 1.338931 16 H 2.485174 3.481437 3.239243 4.534000 3.374616 17 H 3.435138 2.665791 3.445388 2.095890 1.911886 18 H 4.538686 4.326119 4.006241 3.669165 2.169354 19 H 5.563015 3.988625 5.626975 2.793463 1.104263 20 H 3.380592 3.408994 5.524019 5.630794 3.891732 21 H 4.761002 3.063896 6.844804 5.126319 3.377186 22 H 5.762932 3.481795 6.970914 3.901366 2.144179 23 H 4.191793 4.440396 4.822276 5.258431 3.007665 11 12 13 14 15 11 C 0.000000 12 C 1.509885 0.000000 13 C 2.523247 1.481440 0.000000 14 C 2.879361 2.473523 1.351389 0.000000 15 C 2.494585 2.874894 2.434326 1.445279 0.000000 16 H 2.089640 1.132779 2.173302 3.333474 3.820611 17 H 1.174298 2.334395 3.057090 3.251914 2.757754 18 H 1.114246 2.187281 3.459424 3.883698 3.379178 19 H 2.173111 3.451414 3.895612 3.428728 2.144166 20 H 3.518812 2.221974 1.101053 2.120830 3.430359 21 H 3.974573 3.481870 2.140403 1.100270 2.186019 22 H 3.505894 3.970049 3.402143 2.184765 1.099537 23 H 2.163055 1.124378 2.141601 3.086173 3.461907 16 17 18 19 20 16 H 0.000000 17 H 2.547268 0.000000 18 H 2.585460 1.877568 0.000000 19 H 4.233879 2.297901 2.428451 0.000000 20 H 2.573461 4.031450 4.376472 4.993515 0.000000 21 H 4.260037 4.258905 4.982018 4.317773 2.465462 22 H 4.914975 3.638706 4.304144 2.532939 4.297785 23 H 1.810816 3.221411 2.383392 3.885908 2.629112 21 22 23 21 H 0.000000 22 H 2.468317 0.000000 23 H 4.023053 4.496592 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.806808 -1.227704 -0.375834 2 8 0 -2.028415 -0.789496 0.267022 3 6 0 -2.220309 0.555759 -0.053281 4 6 0 -1.181662 0.931038 -1.080459 5 6 0 -0.374447 -0.131712 -1.312506 6 1 0 -1.174417 1.921586 -1.540572 7 1 0 0.471701 -0.250974 -1.985471 8 8 0 -3.122885 1.149797 0.506872 9 8 0 -0.585014 -2.422324 -0.263877 10 6 0 1.698950 -0.916839 1.002123 11 6 0 0.592261 0.071367 1.261482 12 6 0 0.994689 1.464907 0.842135 13 6 0 1.891351 1.530627 -0.335296 14 6 0 2.662441 0.481521 -0.697305 15 6 0 2.541969 -0.795319 -0.030974 16 1 0 0.005052 1.980053 0.646098 17 1 0 -0.134492 -0.562808 0.591685 18 1 0 0.266954 0.032665 2.326481 19 1 0 1.510994 -1.883199 1.502342 20 1 0 2.069007 2.515297 -0.794842 21 1 0 3.388578 0.562988 -1.519911 22 1 0 3.227573 -1.598124 -0.338275 23 1 0 1.468953 1.996831 1.711821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3767746 0.7105248 0.5894023 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.1116411560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.008528 -0.003591 0.014473 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.441917944715E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9999 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 -0.068297955 -0.036262873 -0.018081271 2 8 -0.005974410 -0.007994332 0.000604392 3 6 -0.001380180 0.005089293 -0.014144420 4 6 -0.011165044 -0.001742595 -0.001120089 5 6 -0.017285737 0.002374964 0.006542508 6 1 0.000092407 -0.001411023 -0.000412990 7 1 0.000148113 0.000735594 -0.001504183 8 8 -0.001744871 0.000707058 0.001637741 9 8 0.003290536 -0.008823967 -0.009078483 10 6 -0.005208569 -0.018475773 0.007896266 11 6 0.053052180 0.005537995 -0.032885240 12 6 -0.020297356 -0.010609578 0.011979712 13 6 0.018431740 0.003504617 -0.005720642 14 6 -0.010655851 0.004450046 0.002313604 15 6 0.012649515 0.010803970 0.000958564 16 1 0.001171681 0.009513503 -0.001394563 17 1 0.052695373 0.042966279 0.050522227 18 1 -0.004632224 -0.000340946 0.002663224 19 1 0.008959391 0.003427914 -0.001742746 20 1 -0.004912655 -0.002750360 0.003342269 21 1 0.000073199 -0.000058922 -0.000309088 22 1 -0.000000464 -0.001077019 0.000062607 23 1 0.000991181 0.000436155 -0.002129400 ------------------------------------------------------------------- Cartesian Forces: Max 0.068297955 RMS 0.017262812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.114873164 RMS 0.013232735 Search for a saddle point. Step number 8 out of a maximum of 133 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 --- -0.47328 0.00364 0.00693 0.00855 0.01251 Eigenvalues --- 0.01465 0.01885 0.02005 0.02524 0.02679 Eigenvalues --- 0.03240 0.03598 0.04295 0.04422 0.05113 Eigenvalues --- 0.05683 0.05871 0.07043 0.08673 0.10020 Eigenvalues --- 0.10695 0.10960 0.11456 0.12196 0.12635 Eigenvalues --- 0.14176 0.15365 0.15606 0.17092 0.19883 Eigenvalues --- 0.21212 0.21673 0.27730 0.29522 0.30878 Eigenvalues --- 0.31433 0.32747 0.33184 0.34026 0.34951 Eigenvalues --- 0.35601 0.35713 0.36347 0.36952 0.37631 Eigenvalues --- 0.38344 0.39084 0.40841 0.41858 0.44182 Eigenvalues --- 0.46231 0.50344 0.52235 0.55566 0.69692 Eigenvalues --- 0.73736 0.79894 0.85518 1.00198 1.19306 Eigenvalues --- 1.40720 4.78714 7.05028 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.51650 0.45449 0.36766 0.32997 -0.23570 A3 D9 D43 D42 A4 1 0.22322 -0.18406 0.14340 0.11870 -0.08976 RFO step: Lambda0=1.362788887D-03 Lambda=-3.44500529D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16178275 RMS(Int)= 0.00683112 Iteration 2 RMS(Cart)= 0.01242378 RMS(Int)= 0.00033623 Iteration 3 RMS(Cart)= 0.00005207 RMS(Int)= 0.00033405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73692 0.00171 0.00000 -0.02530 -0.02519 2.71172 R2 2.84433 0.01117 0.00000 0.01349 0.01366 2.85799 R3 2.30581 0.01267 0.00000 0.00067 0.00067 2.30647 R4 2.55651 0.11487 0.00000 0.22015 0.22015 2.77666 R5 2.63827 0.00488 0.00000 0.00400 0.00384 2.64211 R6 2.85011 -0.00640 0.00000 -0.02142 -0.02158 2.82854 R7 2.29996 0.00207 0.00000 0.00141 0.00141 2.30137 R8 2.55978 -0.00471 0.00000 -0.02817 -0.02813 2.53165 R9 2.06399 -0.00133 0.00000 -0.00242 -0.00242 2.06157 R10 2.05544 0.00168 0.00000 0.00085 0.00085 2.05629 R11 2.84627 0.00229 0.00000 -0.01127 -0.01115 2.83512 R12 2.53021 0.00795 0.00000 -0.00600 -0.00611 2.52410 R13 2.08675 0.00012 0.00000 -0.00578 -0.00578 2.08097 R14 2.85327 0.00494 0.00000 -0.01016 -0.01017 2.84310 R15 2.21910 0.03293 0.00000 -0.02359 -0.02359 2.19551 R16 2.10562 0.00022 0.00000 -0.00018 -0.00018 2.10544 R17 2.79952 -0.00204 0.00000 0.01105 0.01116 2.81068 R18 2.14064 -0.00162 0.00000 -0.00448 -0.00448 2.13616 R19 2.12477 -0.00028 0.00000 0.00323 0.00323 2.12799 R20 2.55376 -0.00650 0.00000 -0.02144 -0.02146 2.53229 R21 2.08069 -0.00064 0.00000 -0.00021 -0.00021 2.08048 R22 2.73118 0.00492 0.00000 0.03250 0.03238 2.76357 R23 2.07921 0.00022 0.00000 -0.00125 -0.00125 2.07796 R24 2.07782 0.00022 0.00000 0.00184 0.00184 2.07967 A1 1.87360 -0.00575 0.00000 -0.03153 -0.03190 1.84170 A2 1.99195 0.00373 0.00000 0.00891 0.00839 2.00034 A3 1.52381 0.01222 0.00000 0.04937 0.04967 1.57348 A4 2.37142 -0.00249 0.00000 0.00687 0.00645 2.37787 A5 1.51520 0.02868 0.00000 0.00853 0.00904 1.52423 A6 1.90205 -0.02467 0.00000 -0.00654 -0.00681 1.89525 A7 1.88141 -0.00319 0.00000 0.00953 0.00930 1.89071 A8 1.87691 0.00624 0.00000 0.00337 0.00300 1.87991 A9 2.05629 -0.00180 0.00000 0.00199 0.00216 2.05844 A10 2.34999 -0.00444 0.00000 -0.00536 -0.00519 2.34480 A11 1.90904 -0.00350 0.00000 -0.01759 -0.01789 1.89115 A12 2.11430 0.00163 0.00000 0.01924 0.01914 2.13344 A13 2.25934 0.00180 0.00000 -0.00064 -0.00074 2.25860 A14 1.86868 0.00475 0.00000 0.02820 0.02821 1.89690 A15 2.12781 -0.00254 0.00000 -0.01232 -0.01257 2.11523 A16 2.28577 -0.00207 0.00000 -0.01726 -0.01751 2.26826 A17 2.13642 -0.00486 0.00000 -0.03731 -0.03712 2.09930 A18 1.95099 0.00797 0.00000 0.08567 0.08561 2.03660 A19 2.13662 -0.00147 0.00000 -0.04733 -0.04724 2.08938 A20 1.94108 -0.00136 0.00000 0.01749 0.01689 1.95797 A21 1.57299 0.01949 0.00000 -0.00953 -0.00882 1.56416 A22 1.93512 -0.00225 0.00000 0.03386 0.03336 1.96848 A23 2.10014 -0.00844 0.00000 -0.03212 -0.03228 2.06786 A24 1.95555 0.00096 0.00000 0.00161 0.00078 1.95633 A25 1.92381 -0.00521 0.00000 -0.00585 -0.00613 1.91768 A26 2.00755 0.00286 0.00000 -0.00526 -0.00553 2.00202 A27 1.80795 0.00505 0.00000 0.07078 0.07093 1.87888 A28 1.91158 0.00065 0.00000 0.00038 -0.00080 1.91079 A29 1.95095 -0.00229 0.00000 -0.02024 -0.02112 1.92983 A30 1.91608 -0.00549 0.00000 -0.04661 -0.04682 1.86927 A31 1.86212 -0.00042 0.00000 0.00800 0.00677 1.86889 A32 2.12213 0.00113 0.00000 0.00601 0.00613 2.12826 A33 2.05901 -0.00418 0.00000 -0.03689 -0.03702 2.02200 A34 2.08333 0.00313 0.00000 0.03018 0.03023 2.11356 A35 2.11154 -0.00135 0.00000 -0.01746 -0.01798 2.09356 A36 2.11690 0.00096 0.00000 0.01978 0.01950 2.13641 A37 2.05456 0.00046 0.00000 -0.00146 -0.00172 2.05284 A38 2.08104 0.00344 0.00000 0.02416 0.02392 2.10497 A39 2.14358 -0.00242 0.00000 -0.01572 -0.01561 2.12797 A40 2.05354 -0.00082 0.00000 -0.00890 -0.00878 2.04476 A41 2.94586 0.03674 0.00000 0.00693 0.00693 2.95280 D1 -0.16778 -0.00724 0.00000 -0.04366 -0.04295 -0.21073 D2 -3.04006 0.00599 0.00000 -0.00044 -0.00027 -3.04034 D3 1.32998 0.02715 0.00000 -0.01686 -0.01749 1.31248 D4 0.13972 0.00643 0.00000 0.02502 0.02474 0.16446 D5 -3.04339 0.00953 0.00000 -0.00613 -0.00639 -3.04978 D6 2.92508 -0.00983 0.00000 -0.03440 -0.03437 2.89071 D7 -0.25802 -0.00673 0.00000 -0.06555 -0.06550 -0.32352 D8 -1.36435 -0.01593 0.00000 -0.03197 -0.03183 -1.39618 D9 1.73573 -0.01283 0.00000 -0.06311 -0.06296 1.67277 D10 -2.46532 0.00080 0.00000 -0.00760 -0.00784 -2.47317 D11 -0.58815 -0.00779 0.00000 -0.04343 -0.04314 -0.63129 D12 1.81734 -0.00491 0.00000 -0.03398 -0.03403 1.78331 D13 0.13204 0.00707 0.00000 0.04964 0.05006 0.18210 D14 -3.01001 0.00252 0.00000 0.05697 0.05752 -2.95249 D15 -0.04461 -0.00287 0.00000 -0.03254 -0.03225 -0.07687 D16 3.06581 -0.00514 0.00000 -0.00171 -0.00136 3.06445 D17 3.09754 0.00279 0.00000 -0.04165 -0.04146 3.05608 D18 -0.07522 0.00052 0.00000 -0.01082 -0.01057 -0.08579 D19 -0.05897 -0.00235 0.00000 0.00349 0.00354 -0.05543 D20 3.12929 -0.00584 0.00000 0.03817 0.03796 -3.11593 D21 3.11717 0.00019 0.00000 -0.03112 -0.03071 3.08646 D22 0.02225 -0.00331 0.00000 0.00357 0.00371 0.02596 D23 -0.57652 0.00214 0.00000 -0.04238 -0.04202 -0.61854 D24 1.56772 0.00153 0.00000 -0.07777 -0.07764 1.49008 D25 -2.76474 0.00357 0.00000 -0.08278 -0.08289 -2.84763 D26 2.92040 -0.00254 0.00000 -0.03780 -0.03744 2.88296 D27 -1.21854 -0.00315 0.00000 -0.07319 -0.07306 -1.29160 D28 0.73218 -0.00110 0.00000 -0.07819 -0.07831 0.65387 D29 0.31376 -0.00390 0.00000 0.03124 0.03091 0.34467 D30 -2.93799 -0.00178 0.00000 0.02572 0.02544 -2.91254 D31 3.06263 0.00302 0.00000 0.05275 0.05289 3.11552 D32 -0.18912 0.00515 0.00000 0.04723 0.04743 -0.14169 D33 0.58218 0.00230 0.00000 0.01783 0.01808 0.60027 D34 2.71645 0.00467 0.00000 0.03942 0.03973 2.75618 D35 -1.58526 0.00695 0.00000 0.08353 0.08408 -1.50118 D36 -1.22052 -0.01712 0.00000 0.03513 0.03529 -1.18523 D37 0.91375 -0.01474 0.00000 0.05673 0.05693 0.97068 D38 2.89523 -0.01246 0.00000 0.10084 0.10128 2.99651 D39 2.75895 -0.00097 0.00000 0.07691 0.07685 2.83580 D40 -1.38996 0.00140 0.00000 0.09851 0.09849 -1.29147 D41 0.59151 0.00368 0.00000 0.14262 0.14284 0.73435 D42 -1.13210 -0.00368 0.00000 -0.18644 -0.18658 -1.31868 D43 0.87275 0.00497 0.00000 -0.18057 -0.18060 0.69214 D44 -3.09327 -0.00825 0.00000 -0.21820 -0.21802 2.97189 D45 -0.39778 -0.00051 0.00000 0.03119 0.03140 -0.36637 D46 2.95182 -0.00132 0.00000 0.03158 0.03156 2.98338 D47 -2.45305 -0.00742 0.00000 -0.04261 -0.04177 -2.49482 D48 0.89655 -0.00822 0.00000 -0.04221 -0.04162 0.85493 D49 1.76729 -0.00193 0.00000 -0.00984 -0.00942 1.75787 D50 -1.16629 -0.00273 0.00000 -0.00945 -0.00927 -1.17556 D51 0.11187 -0.00345 0.00000 -0.04161 -0.04136 0.07051 D52 -3.05026 0.00035 0.00000 0.00914 0.00937 -3.04089 D53 3.04262 -0.00348 0.00000 -0.04984 -0.04947 2.99316 D54 -0.11950 0.00032 0.00000 0.00091 0.00126 -0.11824 D55 -0.05707 0.00501 0.00000 0.00664 0.00631 -0.05076 D56 -3.09417 0.00311 0.00000 0.01245 0.01208 -3.08208 D57 3.10434 0.00133 0.00000 -0.04260 -0.04227 3.06206 D58 0.06724 -0.00057 0.00000 -0.03680 -0.03651 0.03074 Item Value Threshold Converged? Maximum Force 0.114873 0.000450 NO RMS Force 0.013233 0.000300 NO Maximum Displacement 0.630869 0.001800 NO RMS Displacement 0.168511 0.001200 NO Predicted change in Energy=-2.224326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683149 -1.434378 -0.432897 2 8 0 -2.179937 -1.965348 0.804214 3 6 0 -2.820595 -0.935093 1.499147 4 6 0 -2.953539 0.228715 0.567332 5 6 0 -2.330510 -0.075380 -0.579024 6 1 0 -3.484773 1.139820 0.846297 7 1 0 -2.193972 0.520031 -1.479519 8 8 0 -3.132503 -1.136977 2.658920 9 8 0 -1.197689 -2.264941 -1.184028 10 6 0 1.108748 -0.404907 -0.453595 11 6 0 0.232921 -0.067143 0.716744 12 6 0 -0.046812 1.408193 0.809825 13 6 0 -0.163037 2.102785 -0.500225 14 6 0 0.360945 1.591569 -1.622627 15 6 0 0.994462 0.273720 -1.598364 16 1 0 -0.992597 1.540257 1.414695 17 1 0 -0.594001 -0.761878 0.288538 18 1 0 0.616658 -0.482221 1.676844 19 1 0 1.566148 -1.406620 -0.456234 20 1 0 -0.518992 3.143885 -0.461684 21 1 0 0.361142 2.139807 -2.575821 22 1 0 1.460337 -0.076898 -2.531720 23 1 0 0.783280 1.912588 1.379560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434982 0.000000 3 C 2.296925 1.398142 0.000000 4 C 2.319532 2.338480 1.496797 0.000000 5 C 1.512384 2.346913 2.301757 1.339691 0.000000 6 H 3.392445 3.368447 2.274336 1.090937 2.200130 7 H 2.275099 3.375315 3.373795 2.202591 1.088140 8 O 3.427595 2.243550 1.217833 2.504373 3.500638 9 O 1.220534 2.237783 3.406134 3.516900 2.538403 10 C 2.975723 3.851300 4.419732 4.236265 3.457284 11 C 2.619605 3.071273 3.269473 3.203652 2.872327 12 C 3.507444 3.991370 3.695947 3.146272 3.056986 13 C 3.850558 4.724315 4.504310 3.526856 3.073849 14 C 3.840590 4.999730 5.123640 4.199892 3.333430 15 C 3.383122 4.567561 5.060678 4.503218 3.495191 16 H 3.569161 3.751230 3.078321 2.506683 2.893995 17 H 1.469343 2.056564 2.540335 2.574184 2.058982 18 H 3.262931 3.283609 3.471510 3.805622 3.733666 19 H 3.249499 3.991749 4.825906 4.914222 4.119614 20 H 4.724043 5.519557 5.077430 3.934985 3.695813 21 H 4.641771 5.893557 6.015299 4.951645 4.017367 22 H 4.016132 5.286426 5.942286 5.401835 4.264216 23 H 4.535466 4.914272 4.594726 4.178392 4.181358 6 7 8 9 10 6 H 0.000000 7 H 2.731250 0.000000 8 O 2.931467 4.555567 0.000000 9 O 4.576611 2.972535 4.447927 0.000000 10 C 5.017603 3.579943 5.311486 3.051706 0.000000 11 C 3.910856 3.325381 4.030220 3.238810 1.500283 12 C 3.448613 3.261935 4.406646 4.334960 2.493768 13 C 3.711382 2.754782 5.412391 4.540388 2.812140 14 C 4.592299 2.774216 6.162855 4.182628 2.431412 15 C 5.175910 3.200142 6.094782 3.379645 1.335699 16 H 2.587347 3.295548 3.646213 4.612478 3.419038 17 H 3.504870 2.707254 3.493337 2.189084 1.891439 18 H 4.488047 4.343591 3.930571 3.828124 2.187898 19 H 5.804545 4.347137 5.643954 2.984157 1.101204 20 H 3.810899 3.275081 5.907147 5.498892 3.904296 21 H 5.244228 3.217788 7.095447 4.875330 3.396811 22 H 6.111098 3.849341 7.011468 3.697149 2.133028 23 H 4.370105 4.356326 5.125423 5.286584 2.972738 11 12 13 14 15 11 C 0.000000 12 C 1.504504 0.000000 13 C 2.519204 1.487345 0.000000 14 C 2.870605 2.473199 1.340032 0.000000 15 C 2.460865 2.858435 2.427178 1.462416 0.000000 16 H 2.138403 1.130407 2.161372 3.325663 3.825055 17 H 1.161816 2.297904 3.002361 3.178551 2.675084 18 H 1.114152 2.183021 3.468402 3.905445 3.382479 19 H 2.224313 3.482487 3.912536 3.435422 2.110646 20 H 3.502110 2.202797 1.100944 2.128794 3.438086 21 H 3.965861 3.487733 2.141082 1.099610 2.199727 22 H 3.472630 3.955112 3.393130 2.195198 1.100511 23 H 2.159064 1.126084 2.113121 3.048696 3.405659 16 17 18 19 20 16 H 0.000000 17 H 2.593633 0.000000 18 H 2.597854 1.863142 0.000000 19 H 4.328006 2.374157 2.511188 0.000000 20 H 2.513310 3.977869 4.360235 5.005490 0.000000 21 H 4.256324 4.187675 5.002547 4.303699 2.500477 22 H 4.919986 3.555749 4.311390 2.467184 4.310016 23 H 1.814830 3.200000 2.418936 3.873004 2.569471 21 22 23 21 H 0.000000 22 H 2.474662 0.000000 23 H 3.984328 4.440109 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.791408 -1.168658 -0.419598 2 8 0 -2.023286 -0.868742 0.252487 3 6 0 -2.340374 0.471560 0.011970 4 6 0 -1.412772 0.975600 -1.049114 5 6 0 -0.534875 0.005607 -1.337528 6 1 0 -1.499660 1.978507 -1.469554 7 1 0 0.299434 0.003149 -2.036077 8 8 0 -3.242697 0.969728 0.660630 9 8 0 -0.462568 -2.343321 -0.377948 10 6 0 1.725398 -0.848117 1.135353 11 6 0 0.669258 0.209866 1.262204 12 6 0 1.126855 1.537071 0.721219 13 6 0 2.031381 1.449989 -0.456255 14 6 0 2.726728 0.339024 -0.735422 15 6 0 2.540922 -0.862271 0.077614 16 1 0 0.204969 2.141119 0.470076 17 1 0 -0.045236 -0.436463 0.612917 18 1 0 0.266675 0.295728 2.297525 19 1 0 1.577305 -1.767744 1.722724 20 1 0 2.253517 2.402105 -0.962427 21 1 0 3.466508 0.295360 -1.547803 22 1 0 3.176544 -1.729873 -0.155572 23 1 0 1.681686 2.098759 1.524172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3975930 0.6626943 0.5687600 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.1955813063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.004792 -0.009659 -0.004205 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.282199018706E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9994 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 -0.064820091 -0.024837103 -0.015615426 2 8 0.005520983 -0.009340715 0.005258049 3 6 -0.003817300 0.002453491 -0.002691184 4 6 -0.010923493 0.003107841 0.009672983 5 6 0.005245775 0.001299022 -0.014847213 6 1 -0.001605189 -0.001157625 0.000351129 7 1 -0.000175574 0.000476944 -0.003119248 8 8 -0.001225560 -0.001227948 0.000054230 9 8 0.004865278 0.000200847 -0.003523560 10 6 -0.004272564 -0.011657182 0.006167655 11 6 0.038301441 -0.006828678 -0.024127914 12 6 -0.013355283 0.000828116 0.005164416 13 6 0.009629925 0.006360448 0.007216438 14 6 0.002700982 -0.013250876 -0.004266932 15 6 0.008614002 0.024108750 -0.011030377 16 1 0.002094019 0.002332444 -0.002360833 17 1 0.025543645 0.028679193 0.040727866 18 1 -0.002092772 0.000351636 0.000992604 19 1 0.005872194 0.001720725 0.005320856 20 1 -0.005369259 -0.001930036 0.000068681 21 1 -0.000813288 -0.000845509 -0.000223869 22 1 -0.000260136 0.000366932 -0.000205836 23 1 0.000342264 -0.001210718 0.001017486 ------------------------------------------------------------------- Cartesian Forces: Max 0.064820091 RMS 0.013553604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.074909863 RMS 0.009186324 Search for a saddle point. Step number 9 out of a maximum of 133 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 --- -0.46979 0.00051 0.00663 0.00996 0.01297 Eigenvalues --- 0.01768 0.01868 0.02225 0.02461 0.02943 Eigenvalues --- 0.03116 0.03586 0.04174 0.04400 0.04897 Eigenvalues --- 0.05653 0.06074 0.07158 0.08675 0.10004 Eigenvalues --- 0.10676 0.10991 0.11531 0.12188 0.12618 Eigenvalues --- 0.14174 0.15288 0.15611 0.17095 0.19726 Eigenvalues --- 0.21213 0.21592 0.27673 0.29510 0.30814 Eigenvalues --- 0.31383 0.32730 0.33133 0.33892 0.34943 Eigenvalues --- 0.35606 0.35672 0.36346 0.36947 0.37607 Eigenvalues --- 0.38307 0.38980 0.40869 0.42040 0.44145 Eigenvalues --- 0.46192 0.50131 0.52069 0.55467 0.69590 Eigenvalues --- 0.73737 0.79860 0.85478 0.98792 1.19301 Eigenvalues --- 1.40098 4.78659 7.03008 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.51476 0.45458 0.36728 0.33275 -0.24010 A3 D9 D43 D42 R4 1 0.22812 -0.19174 0.12573 0.10127 0.08879 RFO step: Lambda0=6.639305397D-04 Lambda=-2.78341766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.18035780 RMS(Int)= 0.00963119 Iteration 2 RMS(Cart)= 0.01574968 RMS(Int)= 0.00062360 Iteration 3 RMS(Cart)= 0.00008518 RMS(Int)= 0.00061172 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00061172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71172 0.00433 0.00000 -0.02325 -0.02314 2.68858 R2 2.85799 0.00438 0.00000 -0.01923 -0.01914 2.83885 R3 2.30647 0.00397 0.00000 -0.00126 -0.00126 2.30521 R4 2.77666 0.07491 0.00000 0.23251 0.23251 3.00916 R5 2.64211 0.00422 0.00000 0.02382 0.02368 2.66579 R6 2.82854 0.00234 0.00000 -0.00228 -0.00236 2.82617 R7 2.30137 0.00057 0.00000 -0.00008 -0.00008 2.30129 R8 2.53165 0.01394 0.00000 0.03657 0.03660 2.56825 R9 2.06157 -0.00010 0.00000 0.00528 0.00528 2.06685 R10 2.05629 0.00282 0.00000 0.00059 0.00059 2.05687 R11 2.83512 0.00388 0.00000 -0.00213 -0.00256 2.83256 R12 2.52410 0.01541 0.00000 0.02097 0.02109 2.54519 R13 2.08097 0.00086 0.00000 -0.00011 -0.00011 2.08087 R14 2.84310 0.00447 0.00000 0.00770 0.00754 2.85064 R15 2.19551 0.02367 0.00000 -0.00625 -0.00625 2.18927 R16 2.10544 0.00000 0.00000 -0.00284 -0.00284 2.10261 R17 2.81068 -0.00196 0.00000 0.00615 0.00605 2.81672 R18 2.13616 -0.00274 0.00000 -0.01746 -0.01746 2.11870 R19 2.12799 0.00022 0.00000 0.00101 0.00101 2.12900 R20 2.53229 0.00639 0.00000 0.02672 0.02699 2.55929 R21 2.08048 -0.00009 0.00000 0.00413 0.00413 2.08461 R22 2.76357 -0.00960 0.00000 -0.04359 -0.04322 2.72034 R23 2.07796 -0.00023 0.00000 -0.00140 -0.00140 2.07656 R24 2.07967 -0.00005 0.00000 -0.00170 -0.00170 2.07796 A1 1.84170 0.00351 0.00000 0.05364 0.05281 1.89451 A2 2.00034 0.00006 0.00000 -0.04451 -0.04545 1.95489 A3 1.57348 0.00448 0.00000 0.00940 0.01028 1.58376 A4 2.37787 -0.00496 0.00000 0.01636 0.01533 2.39320 A5 1.52423 0.01852 0.00000 -0.04056 -0.04028 1.48396 A6 1.89525 -0.01640 0.00000 -0.01938 -0.01911 1.87613 A7 1.89071 -0.00227 0.00000 -0.03609 -0.03669 1.85402 A8 1.87991 0.00310 0.00000 0.03030 0.02960 1.90951 A9 2.05844 -0.00231 0.00000 -0.02159 -0.02157 2.03687 A10 2.34480 -0.00077 0.00000 -0.00897 -0.00887 2.33593 A11 1.89115 -0.00117 0.00000 -0.01369 -0.01444 1.87671 A12 2.13344 -0.00054 0.00000 -0.03995 -0.04015 2.09328 A13 2.25860 0.00171 0.00000 0.05363 0.05318 2.31178 A14 1.89690 -0.00353 0.00000 -0.01730 -0.01742 1.87948 A15 2.11523 0.00085 0.00000 0.01290 0.01297 2.12820 A16 2.26826 0.00289 0.00000 0.00508 0.00511 2.27337 A17 2.09930 0.00073 0.00000 0.01136 0.00921 2.10851 A18 2.03660 -0.00208 0.00000 -0.04468 -0.04401 1.99259 A19 2.08938 0.00293 0.00000 0.01347 0.01310 2.10248 A20 1.95797 -0.00432 0.00000 -0.02016 -0.02103 1.93694 A21 1.56416 0.02182 0.00000 0.04344 0.04309 1.60725 A22 1.96848 -0.00194 0.00000 0.01873 0.01948 1.98796 A23 2.06786 -0.01066 0.00000 -0.03676 -0.03608 2.03178 A24 1.95633 0.00221 0.00000 0.00054 0.00034 1.95667 A25 1.91768 -0.00429 0.00000 0.00278 0.00182 1.91951 A26 2.00202 0.00254 0.00000 -0.03619 -0.03661 1.96541 A27 1.87888 -0.00124 0.00000 0.03859 0.03853 1.91741 A28 1.91079 0.00079 0.00000 0.01201 0.01154 1.92233 A29 1.92983 0.00132 0.00000 0.00332 0.00443 1.93426 A30 1.86927 -0.00360 0.00000 -0.01382 -0.01434 1.85493 A31 1.86889 0.00009 0.00000 -0.00239 -0.00286 1.86604 A32 2.12826 -0.00016 0.00000 0.02082 0.02016 2.14842 A33 2.02200 -0.00041 0.00000 -0.02196 -0.02171 2.00029 A34 2.11356 0.00058 0.00000 -0.00162 -0.00137 2.11219 A35 2.09356 0.00154 0.00000 -0.00182 -0.00191 2.09165 A36 2.13641 -0.00047 0.00000 -0.00896 -0.00893 2.12748 A37 2.05284 -0.00112 0.00000 0.01074 0.01079 2.06363 A38 2.10497 -0.00088 0.00000 -0.02573 -0.02589 2.07908 A39 2.12797 0.00126 0.00000 0.00689 0.00697 2.13494 A40 2.04476 -0.00004 0.00000 0.01835 0.01848 2.06323 A41 2.95280 0.02324 0.00000 -0.00812 -0.00812 2.94468 D1 -0.21073 -0.00165 0.00000 0.07252 0.07223 -0.13851 D2 -3.04034 0.00271 0.00000 0.00770 0.00877 -3.03157 D3 1.31248 0.01877 0.00000 0.03247 0.03255 1.34504 D4 0.16446 0.00067 0.00000 -0.05703 -0.05805 0.10641 D5 -3.04978 0.00364 0.00000 -0.04812 -0.04882 -3.09860 D6 2.89071 -0.00300 0.00000 0.01507 0.01553 2.90624 D7 -0.32352 -0.00003 0.00000 0.02399 0.02475 -0.29877 D8 -1.39618 -0.00896 0.00000 -0.05287 -0.05272 -1.44890 D9 1.67277 -0.00599 0.00000 -0.04395 -0.04349 1.62927 D10 -2.47317 -0.00363 0.00000 -0.06315 -0.06298 -2.53614 D11 -0.63129 -0.00052 0.00000 -0.00949 -0.01023 -0.64153 D12 1.78331 -0.00263 0.00000 -0.01588 -0.01532 1.76799 D13 0.18210 0.00179 0.00000 -0.06176 -0.06056 0.12154 D14 -2.95249 -0.00071 0.00000 -0.03023 -0.02883 -2.98132 D15 -0.07687 -0.00156 0.00000 0.01983 0.01985 -0.05702 D16 3.06445 -0.00270 0.00000 -0.03191 -0.03008 3.03437 D17 3.05608 0.00152 0.00000 -0.01914 -0.01949 3.03659 D18 -0.08579 0.00038 0.00000 -0.07088 -0.06941 -0.15520 D19 -0.05543 0.00061 0.00000 0.02620 0.02575 -0.02969 D20 -3.11593 -0.00255 0.00000 0.01596 0.01519 -3.10075 D21 3.08646 0.00186 0.00000 0.08287 0.08442 -3.11230 D22 0.02596 -0.00130 0.00000 0.07262 0.07386 0.09982 D23 -0.61854 0.00190 0.00000 -0.10519 -0.10570 -0.72424 D24 1.49008 -0.00063 0.00000 -0.13011 -0.13062 1.35946 D25 -2.84763 0.00415 0.00000 -0.10461 -0.10451 -2.95214 D26 2.88296 -0.00342 0.00000 -0.04832 -0.04926 2.83370 D27 -1.29160 -0.00595 0.00000 -0.07324 -0.07419 -1.36579 D28 0.65387 -0.00117 0.00000 -0.04774 -0.04807 0.60580 D29 0.34467 -0.00450 0.00000 0.07203 0.07180 0.41647 D30 -2.91254 -0.00105 0.00000 0.06806 0.06847 -2.84408 D31 3.11552 -0.00006 0.00000 0.00157 0.00018 3.11570 D32 -0.14169 0.00339 0.00000 -0.00240 -0.00315 -0.14484 D33 0.60027 0.00266 0.00000 0.06422 0.06328 0.66355 D34 2.75618 0.00517 0.00000 0.07311 0.07241 2.82859 D35 -1.50118 0.00500 0.00000 0.09782 0.09762 -1.40356 D36 -1.18523 -0.01629 0.00000 0.04227 0.04177 -1.14346 D37 0.97068 -0.01378 0.00000 0.05115 0.05090 1.02158 D38 2.99651 -0.01394 0.00000 0.07586 0.07611 3.07261 D39 2.83580 -0.00175 0.00000 0.07340 0.07257 2.90837 D40 -1.29147 0.00076 0.00000 0.08229 0.08170 -1.20977 D41 0.73435 0.00060 0.00000 0.10700 0.10691 0.84126 D42 -1.31868 -0.00154 0.00000 -0.17130 -0.17020 -1.48888 D43 0.69214 0.00381 0.00000 -0.17798 -0.17885 0.51330 D44 2.97189 -0.00737 0.00000 -0.20894 -0.20918 2.76271 D45 -0.36637 -0.00323 0.00000 -0.02575 -0.02604 -0.39241 D46 2.98338 -0.00338 0.00000 -0.01059 -0.01058 2.97281 D47 -2.49482 -0.00447 0.00000 -0.05288 -0.05330 -2.54812 D48 0.85493 -0.00462 0.00000 -0.03772 -0.03783 0.81710 D49 1.75787 -0.00322 0.00000 -0.04389 -0.04406 1.71380 D50 -1.17556 -0.00337 0.00000 -0.02874 -0.02860 -1.20416 D51 0.07051 -0.00158 0.00000 -0.00372 -0.00322 0.06729 D52 -3.04089 0.00068 0.00000 -0.00206 -0.00169 -3.04258 D53 2.99316 -0.00155 0.00000 -0.02183 -0.02178 2.97138 D54 -0.11824 0.00072 0.00000 -0.02018 -0.02025 -0.13848 D55 -0.05076 0.00561 0.00000 -0.01255 -0.01221 -0.06297 D56 -3.08208 0.00223 0.00000 -0.00820 -0.00843 -3.09051 D57 3.06206 0.00346 0.00000 -0.01445 -0.01401 3.04805 D58 0.03074 0.00009 0.00000 -0.01010 -0.01023 0.02051 Item Value Threshold Converged? Maximum Force 0.074910 0.000450 NO RMS Force 0.009186 0.000300 NO Maximum Displacement 0.723222 0.001800 NO RMS Displacement 0.186029 0.001200 NO Predicted change in Energy=-1.794231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810489 -1.319296 -0.522152 2 8 0 -2.197744 -2.051807 0.634410 3 6 0 -2.862231 -1.136004 1.476885 4 6 0 -3.040105 0.162714 0.756921 5 6 0 -2.431742 0.046724 -0.452822 6 1 0 -3.625552 0.965005 1.214994 7 1 0 -2.308806 0.776350 -1.251105 8 8 0 -3.126199 -1.519689 2.602103 9 8 0 -1.331657 -2.040976 -1.381203 10 6 0 1.193459 -0.363158 -0.361471 11 6 0 0.233018 0.005790 0.728579 12 6 0 -0.024655 1.492059 0.741138 13 6 0 -0.098123 2.072520 -0.629772 14 6 0 0.465337 1.485656 -1.712489 15 6 0 1.103357 0.201971 -1.580709 16 1 0 -0.960929 1.711441 1.317574 17 1 0 -0.601573 -0.658118 0.275997 18 1 0 0.521455 -0.377718 1.732431 19 1 0 1.655201 -1.355256 -0.238737 20 1 0 -0.449386 3.117532 -0.667919 21 1 0 0.478678 1.974278 -2.696655 22 1 0 1.594795 -0.227605 -2.465636 23 1 0 0.816429 2.027174 1.266018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422734 0.000000 3 C 2.266253 1.410674 0.000000 4 C 2.311782 2.372485 1.495546 0.000000 5 C 1.502255 2.375008 2.303896 1.359058 0.000000 6 H 3.395608 3.387753 2.250663 1.093732 2.247228 7 H 2.274077 3.400878 3.377175 2.223402 1.088450 8 O 3.395912 2.239865 1.217788 2.498517 3.502640 9 O 1.219866 2.193837 3.366051 3.513776 2.535857 10 C 3.156536 3.917087 4.519454 4.410261 3.649442 11 C 2.737900 3.186091 3.382931 3.277005 2.915189 12 C 3.562137 4.158448 3.936989 3.295504 3.051000 13 C 3.801078 4.797565 4.730002 3.771675 3.095309 14 C 3.803162 5.011345 5.302633 4.487347 3.471361 15 C 3.453302 4.569850 5.183141 4.757555 3.713914 16 H 3.645779 4.019759 3.427576 2.652520 2.840577 17 H 1.592380 2.149091 2.604051 2.617535 2.092247 18 H 3.377525 3.376724 3.477015 3.732077 3.698223 19 H 3.477445 4.011577 4.837212 5.034031 4.326024 20 H 4.643198 5.610248 5.339904 4.180065 3.661401 21 H 4.562497 5.870996 6.184979 5.252693 4.149794 22 H 4.069997 5.226983 6.019447 5.658579 4.509953 23 H 4.614879 5.110993 4.856203 4.313727 4.174591 6 7 8 9 10 6 H 0.000000 7 H 2.801973 0.000000 8 O 2.889140 4.559291 0.000000 9 O 4.586733 2.984807 4.399869 0.000000 10 C 5.241386 3.788904 5.364679 3.198614 0.000000 11 C 4.005652 3.312670 4.137815 3.329961 1.498926 12 C 3.669984 3.114261 4.706739 4.323762 2.478181 13 C 4.131889 2.636899 5.702475 4.359713 2.769963 14 C 5.057332 2.900321 6.367647 3.971910 2.402816 15 C 5.546238 3.475832 6.192671 3.316611 1.346859 16 H 2.769098 3.047832 4.096170 4.636968 3.429948 17 H 3.558186 2.702663 3.539323 2.278516 1.927565 18 H 4.389568 4.271269 3.919924 3.986875 2.199143 19 H 5.948386 4.613240 5.564099 3.270590 1.101148 20 H 4.273963 3.046093 6.273929 5.281797 3.861095 21 H 5.758848 3.360761 7.299300 4.596737 3.380474 22 H 6.497798 4.209645 7.045512 3.609491 2.146382 23 H 4.567494 4.203280 5.468974 5.307720 2.916258 11 12 13 14 15 11 C 0.000000 12 C 1.508492 0.000000 13 C 2.495224 1.490545 0.000000 14 C 2.864051 2.502083 1.354316 0.000000 15 C 2.475639 2.885777 2.418013 1.439543 0.000000 16 H 2.163717 1.121168 2.160317 3.356560 3.865207 17 H 1.158510 2.274302 2.920661 3.112578 2.663437 18 H 1.112652 2.185627 3.459414 3.916987 3.413436 19 H 2.193343 3.448082 3.869974 3.414455 2.128468 20 H 3.478336 2.192715 1.103128 2.142630 3.427053 21 H 3.958222 3.507748 2.148105 1.098868 2.185551 22 H 3.480219 3.982871 3.395135 2.185903 1.099611 23 H 2.171452 1.126618 2.105345 3.047624 3.393751 16 17 18 19 20 16 H 0.000000 17 H 2.613202 0.000000 18 H 2.595025 1.860381 0.000000 19 H 4.320980 2.417433 2.475170 0.000000 20 H 2.486152 3.894826 4.349826 4.961785 0.000000 21 H 4.272656 4.114986 5.015029 4.302483 2.506811 22 H 4.960273 3.539199 4.335708 2.496863 4.312818 23 H 1.805920 3.194004 2.467399 3.795874 2.555637 21 22 23 21 H 0.000000 22 H 2.479390 0.000000 23 H 3.977392 4.428897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.810518 -1.081417 -0.503510 2 8 0 -2.005932 -0.945387 0.255868 3 6 0 -2.446135 0.381023 0.063878 4 6 0 -1.594809 1.041985 -0.972959 5 6 0 -0.627947 0.157476 -1.333319 6 1 0 -1.848506 2.044340 -1.329571 7 1 0 0.201623 0.267181 -2.029379 8 8 0 -3.366071 0.759421 0.766403 9 8 0 -0.402598 -2.231028 -0.511835 10 6 0 1.767783 -0.710362 1.279297 11 6 0 0.725708 0.366355 1.240067 12 6 0 1.259132 1.610187 0.573817 13 6 0 2.147501 1.304363 -0.583334 14 6 0 2.790343 0.121359 -0.729717 15 6 0 2.563750 -0.939021 0.217139 16 1 0 0.407972 2.268880 0.259704 17 1 0 0.010311 -0.290263 0.608241 18 1 0 0.266397 0.585454 2.229523 19 1 0 1.559803 -1.512819 2.004097 20 1 0 2.421231 2.179748 -1.196247 21 1 0 3.511404 -0.051153 -1.540779 22 1 0 3.136169 -1.870696 0.101121 23 1 0 1.881554 2.203590 1.301644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4361402 0.6199675 0.5502344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9622459381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008641 -0.005719 -0.001366 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.424120272060E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9991 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 -0.041848808 -0.028210492 -0.018119924 2 8 -0.005032407 0.013285771 0.010734051 3 6 0.001889832 -0.005354748 0.003622577 4 6 -0.002182485 -0.006739154 -0.011010685 5 6 -0.008955034 0.004731923 0.012413051 6 1 0.003186501 0.000103159 -0.003777296 7 1 -0.000361849 0.000568426 -0.002154676 8 8 -0.002945145 -0.000932496 0.000978304 9 8 0.007375787 0.004526581 -0.010804969 10 6 -0.009485533 -0.019852268 -0.000932547 11 6 0.028397133 -0.002067346 -0.021613116 12 6 -0.005787813 0.000677237 -0.004919279 13 6 0.012444406 0.006146219 -0.004007898 14 6 -0.012807816 0.009905151 0.009471196 15 6 0.016208033 0.004190238 0.004849966 16 1 -0.001622253 -0.000027031 -0.000745471 17 1 0.018402971 0.021739660 0.033226603 18 1 -0.000202449 0.000103630 0.000419565 19 1 0.008082190 0.002712205 0.002401157 20 1 -0.004966890 -0.003346637 -0.001927317 21 1 -0.001113596 0.000033752 -0.000538363 22 1 0.000860962 0.000124508 0.000387460 23 1 0.000464264 -0.002318286 0.002047610 ------------------------------------------------------------------- Cartesian Forces: Max 0.041848808 RMS 0.011184790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.053668896 RMS 0.007317417 Search for a saddle point. Step number 10 out of a maximum of 133 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 --- -0.46849 -0.00005 0.00774 0.01278 0.01493 Eigenvalues --- 0.01683 0.01881 0.02273 0.02594 0.02844 Eigenvalues --- 0.03566 0.03978 0.04223 0.04426 0.05056 Eigenvalues --- 0.05645 0.06057 0.07051 0.08666 0.09998 Eigenvalues --- 0.10668 0.11049 0.11583 0.12161 0.12635 Eigenvalues --- 0.13962 0.15313 0.15644 0.17406 0.19849 Eigenvalues --- 0.21223 0.21571 0.27798 0.29520 0.30807 Eigenvalues --- 0.31507 0.32769 0.33268 0.34342 0.34952 Eigenvalues --- 0.35611 0.35677 0.36362 0.36943 0.37628 Eigenvalues --- 0.38297 0.39008 0.40976 0.42318 0.44174 Eigenvalues --- 0.46254 0.50114 0.52133 0.55514 0.69544 Eigenvalues --- 0.73963 0.79879 0.85525 0.98712 1.19305 Eigenvalues --- 1.40217 4.79289 7.03495 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.51052 -0.45241 -0.37075 -0.33335 0.24174 A3 D9 D43 R4 D42 1 -0.22994 0.19322 -0.11479 -0.09867 -0.09382 RFO step: Lambda0=4.282630526D-04 Lambda=-2.62054264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.16135062 RMS(Int)= 0.00850387 Iteration 2 RMS(Cart)= 0.01177676 RMS(Int)= 0.00061439 Iteration 3 RMS(Cart)= 0.00006469 RMS(Int)= 0.00060566 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00060566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68858 0.00722 0.00000 -0.00826 -0.00798 2.68059 R2 2.83885 0.00308 0.00000 0.00210 0.00215 2.84100 R3 2.30521 0.00783 0.00000 -0.00006 -0.00006 2.30515 R4 3.00916 0.05367 0.00000 0.22485 0.22485 3.23401 R5 2.66579 -0.00432 0.00000 -0.01583 -0.01580 2.64998 R6 2.82617 0.00145 0.00000 0.00822 0.00806 2.83423 R7 2.30129 0.00184 0.00000 -0.00126 -0.00126 2.30003 R8 2.56825 -0.00988 0.00000 -0.02987 -0.03007 2.53818 R9 2.06685 -0.00321 0.00000 -0.00774 -0.00774 2.05912 R10 2.05687 0.00192 0.00000 0.00434 0.00434 2.06121 R11 2.83256 0.00156 0.00000 -0.00993 -0.00968 2.82288 R12 2.54519 0.00168 0.00000 -0.00769 -0.00771 2.53749 R13 2.08087 0.00121 0.00000 -0.00422 -0.00422 2.07665 R14 2.85064 0.00343 0.00000 0.02036 0.01970 2.87034 R15 2.18927 0.01392 0.00000 -0.02440 -0.02440 2.16487 R16 2.10261 0.00029 0.00000 -0.00121 -0.00121 2.10140 R17 2.81672 -0.00285 0.00000 -0.00773 -0.00765 2.80907 R18 2.11870 0.00097 0.00000 -0.00161 -0.00161 2.11709 R19 2.12900 0.00020 0.00000 -0.00039 -0.00039 2.12861 R20 2.55929 -0.01118 0.00000 -0.02036 -0.02016 2.53913 R21 2.08461 -0.00152 0.00000 -0.00579 -0.00579 2.07882 R22 2.72034 0.01173 0.00000 0.03393 0.03411 2.75445 R23 2.07656 0.00048 0.00000 0.00172 0.00172 2.07828 R24 2.07796 0.00002 0.00000 0.00144 0.00144 2.07940 A1 1.89451 -0.00795 0.00000 -0.03112 -0.03135 1.86317 A2 1.95489 0.01254 0.00000 0.05580 0.05607 2.01096 A3 1.58376 -0.00093 0.00000 0.00844 0.00881 1.59257 A4 2.39320 -0.00540 0.00000 -0.01995 -0.02016 2.37304 A5 1.48396 0.01544 0.00000 0.01079 0.01111 1.49506 A6 1.87613 -0.01301 0.00000 -0.03387 -0.03431 1.84182 A7 1.85402 0.00588 0.00000 0.03737 0.03694 1.89096 A8 1.90951 -0.00572 0.00000 -0.03581 -0.03627 1.87324 A9 2.03687 0.00349 0.00000 0.02387 0.02395 2.06082 A10 2.33593 0.00236 0.00000 0.01289 0.01299 2.34892 A11 1.87671 0.00510 0.00000 0.01413 0.01314 1.88985 A12 2.09328 0.00114 0.00000 0.03737 0.03750 2.13078 A13 2.31178 -0.00620 0.00000 -0.04939 -0.04932 2.26247 A14 1.87948 0.00244 0.00000 0.01200 0.01144 1.89092 A15 2.12820 -0.00185 0.00000 0.01399 0.01434 2.14255 A16 2.27337 -0.00047 0.00000 -0.02642 -0.02617 2.24720 A17 2.10851 -0.00504 0.00000 -0.04752 -0.04821 2.06030 A18 1.99259 0.00490 0.00000 0.06787 0.06751 2.06010 A19 2.10248 0.00273 0.00000 0.00233 0.00224 2.10473 A20 1.93694 -0.00111 0.00000 -0.01536 -0.01625 1.92070 A21 1.60725 0.01852 0.00000 0.03491 0.03572 1.64297 A22 1.98796 -0.00394 0.00000 0.02602 0.02579 2.01375 A23 2.03178 -0.01060 0.00000 -0.01952 -0.02009 2.01169 A24 1.95667 0.00252 0.00000 -0.01262 -0.01182 1.94486 A25 1.91951 -0.00369 0.00000 -0.00441 -0.00547 1.91403 A26 1.96541 0.00627 0.00000 0.01825 0.01653 1.98194 A27 1.91741 -0.00405 0.00000 -0.02717 -0.02618 1.89123 A28 1.92233 -0.00125 0.00000 -0.02206 -0.02244 1.89989 A29 1.93426 0.00006 0.00000 0.00589 0.00607 1.94032 A30 1.85493 -0.00254 0.00000 0.01529 0.01645 1.87138 A31 1.86604 0.00134 0.00000 0.01060 0.00985 1.87589 A32 2.14842 -0.00468 0.00000 -0.04749 -0.04808 2.10034 A33 2.00029 0.00379 0.00000 0.02186 0.02198 2.02227 A34 2.11219 0.00101 0.00000 0.02853 0.02902 2.14121 A35 2.09165 0.00245 0.00000 0.00611 0.00556 2.09722 A36 2.12748 -0.00168 0.00000 0.00305 0.00324 2.13073 A37 2.06363 -0.00081 0.00000 -0.00963 -0.00938 2.05425 A38 2.07908 0.00254 0.00000 0.03474 0.03387 2.11295 A39 2.13494 -0.00140 0.00000 -0.01683 -0.01652 2.11842 A40 2.06323 -0.00083 0.00000 -0.01522 -0.01501 2.04823 A41 2.94468 0.01659 0.00000 -0.02716 -0.02716 2.91752 D1 -0.13851 -0.00149 0.00000 -0.01746 -0.01806 -0.15657 D2 -3.03157 0.00199 0.00000 -0.02736 -0.02787 -3.05944 D3 1.34504 0.01462 0.00000 -0.00275 -0.00335 1.34169 D4 0.10641 -0.00020 0.00000 -0.03012 -0.03017 0.07624 D5 -3.09860 0.00159 0.00000 -0.03751 -0.03698 -3.13558 D6 2.90624 -0.00120 0.00000 -0.00058 -0.00123 2.90500 D7 -0.29877 0.00059 0.00000 -0.00798 -0.00804 -0.30681 D8 -1.44890 -0.00515 0.00000 -0.04555 -0.04562 -1.49452 D9 1.62927 -0.00336 0.00000 -0.05295 -0.05242 1.57685 D10 -2.53614 0.00505 0.00000 -0.00600 -0.00605 -2.54220 D11 -0.64153 -0.00308 0.00000 -0.03815 -0.03830 -0.67982 D12 1.76799 -0.00595 0.00000 -0.06295 -0.06276 1.70523 D13 0.12154 0.00232 0.00000 0.05350 0.05312 0.17466 D14 -2.98132 -0.00071 0.00000 0.03234 0.03299 -2.94832 D15 -0.05702 -0.00208 0.00000 -0.07125 -0.07047 -0.12749 D16 3.03437 -0.00172 0.00000 -0.03553 -0.03324 3.00113 D17 3.03659 0.00165 0.00000 -0.04505 -0.04554 2.99105 D18 -0.15520 0.00201 0.00000 -0.00933 -0.00832 -0.16352 D19 -0.02969 0.00096 0.00000 0.05879 0.05949 0.02981 D20 -3.10075 -0.00098 0.00000 0.06483 0.06470 -3.03605 D21 -3.11230 0.00016 0.00000 0.01288 0.01479 -3.09751 D22 0.09982 -0.00178 0.00000 0.01891 0.02000 0.11982 D23 -0.72424 0.00506 0.00000 -0.03960 -0.03824 -0.76248 D24 1.35946 0.00162 0.00000 -0.04898 -0.04839 1.31107 D25 -2.95214 0.00581 0.00000 -0.03065 -0.02918 -2.98132 D26 2.83370 -0.00218 0.00000 -0.09808 -0.09766 2.73604 D27 -1.36579 -0.00561 0.00000 -0.10746 -0.10780 -1.47359 D28 0.60580 -0.00143 0.00000 -0.08913 -0.08860 0.51720 D29 0.41647 -0.00656 0.00000 -0.03260 -0.03167 0.38479 D30 -2.84408 -0.00355 0.00000 -0.00669 -0.00602 -2.85010 D31 3.11570 0.00147 0.00000 0.04381 0.04427 -3.12321 D32 -0.14484 0.00447 0.00000 0.06972 0.06993 -0.07491 D33 0.66355 0.00375 0.00000 0.11039 0.11107 0.77461 D34 2.82859 0.00530 0.00000 0.11083 0.11101 2.93960 D35 -1.40356 0.00376 0.00000 0.09424 0.09505 -1.30851 D36 -1.14346 -0.01290 0.00000 0.08677 0.08729 -1.05617 D37 1.02158 -0.01135 0.00000 0.08722 0.08723 1.10881 D38 3.07261 -0.01289 0.00000 0.07062 0.07127 -3.13930 D39 2.90837 -0.00044 0.00000 0.12260 0.12297 3.03134 D40 -1.20977 0.00111 0.00000 0.12304 0.12292 -1.08686 D41 0.84126 -0.00043 0.00000 0.10645 0.10695 0.94822 D42 -1.48888 -0.00231 0.00000 -0.18087 -0.18040 -1.66928 D43 0.51330 0.00400 0.00000 -0.18408 -0.18476 0.32853 D44 2.76271 -0.00507 0.00000 -0.22297 -0.22276 2.53996 D45 -0.39241 -0.00286 0.00000 -0.06493 -0.06397 -0.45639 D46 2.97281 -0.00367 0.00000 -0.08375 -0.08300 2.88980 D47 -2.54812 -0.00219 0.00000 -0.04718 -0.04637 -2.59449 D48 0.81710 -0.00301 0.00000 -0.06600 -0.06540 0.75170 D49 1.71380 -0.00239 0.00000 -0.07135 -0.07086 1.64294 D50 -1.20416 -0.00320 0.00000 -0.09017 -0.08989 -1.29406 D51 0.06729 -0.00142 0.00000 -0.02098 -0.02039 0.04690 D52 -3.04258 0.00023 0.00000 -0.00343 -0.00303 -3.04561 D53 2.97138 -0.00027 0.00000 -0.00268 -0.00184 2.96954 D54 -0.13848 0.00137 0.00000 0.01488 0.01552 -0.12297 D55 -0.06297 0.00486 0.00000 0.06440 0.06455 0.00158 D56 -3.09051 0.00202 0.00000 0.03985 0.04017 -3.05034 D57 3.04805 0.00325 0.00000 0.04770 0.04815 3.09620 D58 0.02051 0.00042 0.00000 0.02315 0.02377 0.04428 Item Value Threshold Converged? Maximum Force 0.053669 0.000450 NO RMS Force 0.007317 0.000300 NO Maximum Displacement 0.543219 0.001800 NO RMS Displacement 0.166949 0.001200 NO Predicted change in Energy=-1.767429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922605 -1.201295 -0.599047 2 8 0 -2.263066 -2.059649 0.477746 3 6 0 -2.891160 -1.294178 1.470735 4 6 0 -3.165038 0.059144 0.885122 5 6 0 -2.575770 0.123761 -0.320130 6 1 0 -3.762916 0.805561 1.407340 7 1 0 -2.486836 0.978609 -0.991731 8 8 0 -3.074556 -1.807148 2.559134 9 8 0 -1.446803 -1.756182 -1.575623 10 6 0 1.274427 -0.376292 -0.264785 11 6 0 0.248579 0.055650 0.731465 12 6 0 0.042178 1.558174 0.648225 13 6 0 -0.060323 2.067511 -0.744519 14 6 0 0.522136 1.401141 -1.755499 15 6 0 1.210132 0.141367 -1.502102 16 1 0 -0.869020 1.822732 1.243905 17 1 0 -0.586512 -0.578814 0.270517 18 1 0 0.433052 -0.271789 1.778041 19 1 0 1.809894 -1.317888 -0.079620 20 1 0 -0.450993 3.090015 -0.854084 21 1 0 0.540657 1.796344 -2.781649 22 1 0 1.745657 -0.320731 -2.345010 23 1 0 0.921424 2.073541 1.127947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418509 0.000000 3 C 2.287077 1.402311 0.000000 4 C 2.309784 2.338545 1.499810 0.000000 5 C 1.503393 2.345564 2.305910 1.343148 0.000000 6 H 3.382278 3.364985 2.274397 1.089637 2.204160 7 H 2.285725 3.382374 3.375319 2.197261 1.090744 8 O 3.415868 2.248210 1.217122 2.508694 3.502479 9 O 1.219832 2.230404 3.402927 3.507565 2.526859 10 C 3.318641 3.987343 4.605069 4.606597 3.882929 11 C 2.839755 3.293512 3.496643 3.417075 3.014538 12 C 3.609810 4.293233 4.173356 3.548160 3.138296 13 C 3.764884 4.835231 4.921579 4.040857 3.207139 14 C 3.753241 4.972103 5.415157 4.729597 3.645409 15 C 3.525945 4.563701 5.264897 4.984748 3.966159 16 H 3.694760 4.195622 3.722315 2.917304 2.871533 17 H 1.711365 2.246475 2.695120 2.726449 2.190805 18 H 3.473277 3.486584 3.491433 3.721971 3.689417 19 H 3.770272 4.177304 4.950158 5.251370 4.622797 20 H 4.543790 5.619290 5.529950 4.424597 3.687607 21 H 4.451657 5.775223 6.277854 5.495020 4.309144 22 H 4.156914 5.202081 6.083386 5.890075 4.792958 23 H 4.668571 5.258041 5.098512 4.562447 4.257808 6 7 8 9 10 6 H 0.000000 7 H 2.722842 0.000000 8 O 2.937127 4.551319 0.000000 9 O 4.563440 2.983569 4.443917 0.000000 10 C 5.437611 4.063411 5.379175 3.320766 0.000000 11 C 4.136577 3.362106 4.225355 3.388172 1.493805 12 C 3.952395 3.069408 4.969003 4.259991 2.468640 13 C 4.464551 2.671102 5.917154 4.151348 2.825575 14 C 5.359099 3.133016 6.468800 3.725288 2.438737 15 C 5.799760 3.824791 6.216824 3.265792 1.342780 16 H 3.071804 2.885817 4.446375 4.592624 3.421435 17 H 3.646698 2.762259 3.596796 2.352558 1.946961 18 H 4.347902 4.214367 3.907781 4.121207 2.211781 19 H 6.146243 4.956586 5.573172 3.610568 1.098916 20 H 4.615366 2.936263 6.520379 4.999788 3.916584 21 H 6.086873 3.610846 7.387752 4.245578 3.404903 22 H 6.759664 4.629649 7.035235 3.583891 2.133655 23 H 4.860954 4.160306 5.751165 5.252101 2.840069 11 12 13 14 15 11 C 0.000000 12 C 1.518916 0.000000 13 C 2.514266 1.486495 0.000000 14 C 2.840804 2.456198 1.343648 0.000000 15 C 2.433259 2.827607 2.428584 1.457594 0.000000 16 H 2.152720 1.120316 2.160495 3.333089 3.832808 17 H 1.145597 2.259343 2.882744 3.042050 2.624646 18 H 1.112012 2.185870 3.475494 3.910568 3.396158 19 H 2.232078 3.453449 3.924377 3.443837 2.124287 20 H 3.494386 2.201520 1.100064 2.147516 3.445837 21 H 3.931576 3.474081 2.141169 1.099778 2.196449 22 H 3.442035 3.923211 3.395120 2.193027 1.100371 23 H 2.163747 1.126414 2.114236 2.987610 3.276249 16 17 18 19 20 16 H 0.000000 17 H 2.606668 0.000000 18 H 2.523433 1.845645 0.000000 19 H 4.334951 2.532111 2.537897 0.000000 20 H 2.486425 3.839714 4.360200 5.014082 0.000000 21 H 4.265321 4.028350 5.007946 4.313974 2.524373 22 H 4.930647 3.513773 4.327226 2.475973 4.322190 23 H 1.811640 3.169233 2.482277 3.708017 2.616332 21 22 23 21 H 0.000000 22 H 2.474810 0.000000 23 H 3.937862 4.298061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.819218 -1.023162 -0.571780 2 8 0 -1.987594 -0.983257 0.231634 3 6 0 -2.535381 0.305067 0.150241 4 6 0 -1.805819 1.032665 -0.939609 5 6 0 -0.782620 0.264098 -1.347547 6 1 0 -2.123656 2.012569 -1.294682 7 1 0 0.011138 0.503741 -2.056238 8 8 0 -3.423752 0.600005 0.928183 9 8 0 -0.288649 -2.117727 -0.663501 10 6 0 1.797442 -0.595304 1.424067 11 6 0 0.790416 0.487902 1.214271 12 6 0 1.411501 1.631726 0.431311 13 6 0 2.226667 1.184192 -0.728381 14 6 0 2.797473 -0.032184 -0.727739 15 6 0 2.573352 -0.945751 0.385699 16 1 0 0.591977 2.323332 0.107013 17 1 0 0.073980 -0.179424 0.619469 18 1 0 0.284478 0.853104 2.134718 19 1 0 1.647598 -1.283522 2.267583 20 1 0 2.488479 1.962835 -1.460031 21 1 0 3.477451 -0.358753 -1.528047 22 1 0 3.131970 -1.893775 0.382198 23 1 0 2.093674 2.212235 1.114289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4419053 0.5841609 0.5386344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8451116533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.008974 -0.008131 -0.003462 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.559321216238E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9988 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 -0.038280646 -0.014280133 -0.015848409 2 8 0.008940524 -0.007699937 0.005822525 3 6 -0.005005627 0.004772422 -0.003612902 4 6 -0.005513359 -0.001369434 0.009053764 5 6 0.003877662 0.005919975 -0.005988233 6 1 0.000270821 0.000152088 0.001297426 7 1 -0.000465550 -0.001445407 -0.003717277 8 8 -0.000949878 -0.001243817 -0.001459709 9 8 0.003404191 0.003808661 0.001622944 10 6 -0.008797588 -0.013147307 -0.000616776 11 6 0.022422405 0.001224191 -0.015406287 12 6 -0.007906578 -0.004012064 0.005720374 13 6 0.009645731 0.003209703 0.004441638 14 6 0.000823712 -0.006180972 -0.001193709 15 6 0.010911540 0.013658652 -0.008020266 16 1 -0.001590942 0.001762437 -0.000716945 17 1 0.006955215 0.015297849 0.024837313 18 1 0.001892864 -0.000149278 0.000159223 19 1 0.004075372 0.002606411 0.004722459 20 1 -0.004485125 -0.002719477 -0.001678784 21 1 -0.000982071 -0.001303532 -0.000376113 22 1 0.001110365 0.001635571 -0.000347802 23 1 -0.000353038 -0.000496602 0.001305546 ------------------------------------------------------------------- Cartesian Forces: Max 0.038280646 RMS 0.008543858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036987589 RMS 0.005229786 Search for a saddle point. Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46794 0.00600 0.00756 0.01282 0.01364 Eigenvalues --- 0.01768 0.01903 0.02345 0.02605 0.02858 Eigenvalues --- 0.03552 0.04146 0.04212 0.04541 0.05176 Eigenvalues --- 0.05645 0.06108 0.07278 0.08673 0.10019 Eigenvalues --- 0.10686 0.11086 0.11588 0.12186 0.12656 Eigenvalues --- 0.14118 0.15318 0.15633 0.17682 0.19904 Eigenvalues --- 0.21385 0.21541 0.27786 0.29522 0.30828 Eigenvalues --- 0.31562 0.32778 0.33271 0.34611 0.34950 Eigenvalues --- 0.35616 0.35669 0.36391 0.36950 0.37653 Eigenvalues --- 0.38304 0.38974 0.41065 0.42574 0.44173 Eigenvalues --- 0.46242 0.50170 0.52114 0.55458 0.69557 Eigenvalues --- 0.73996 0.79888 0.85538 0.99018 1.19306 Eigenvalues --- 1.40218 4.79623 7.04003 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.50834 -0.45019 -0.37281 -0.33339 0.24293 A3 D9 D43 R4 A6 1 -0.22977 0.19368 -0.10926 -0.10319 0.09369 RFO step: Lambda0=1.643061594D-04 Lambda=-1.58028926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.18365334 RMS(Int)= 0.01215053 Iteration 2 RMS(Cart)= 0.02368932 RMS(Int)= 0.00056236 Iteration 3 RMS(Cart)= 0.00021540 RMS(Int)= 0.00051270 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68059 0.00416 0.00000 -0.00741 -0.00735 2.67324 R2 2.84100 0.00285 0.00000 -0.00809 -0.00792 2.83308 R3 2.30515 -0.00170 0.00000 -0.00577 -0.00577 2.29938 R4 3.23401 0.03699 0.00000 0.25404 0.25404 3.48805 R5 2.64998 0.00312 0.00000 0.02051 0.02039 2.67037 R6 2.83423 -0.00059 0.00000 -0.00327 -0.00342 2.83081 R7 2.30003 -0.00064 0.00000 -0.00036 -0.00036 2.29967 R8 2.53818 0.00925 0.00000 0.01491 0.01495 2.55313 R9 2.05912 0.00058 0.00000 0.00213 0.00213 2.06125 R10 2.06121 0.00112 0.00000 0.00059 0.00059 2.06179 R11 2.82288 0.00529 0.00000 -0.00165 -0.00160 2.82129 R12 2.53749 0.00836 0.00000 0.01115 0.01132 2.54880 R13 2.07665 0.00055 0.00000 -0.00272 -0.00272 2.07393 R14 2.87034 -0.00265 0.00000 -0.00762 -0.00765 2.86268 R15 2.16487 0.01251 0.00000 -0.00197 -0.00197 2.16289 R16 2.10140 0.00051 0.00000 0.00163 0.00163 2.10303 R17 2.80907 0.00049 0.00000 0.00777 0.00759 2.81666 R18 2.11709 0.00133 0.00000 0.00138 0.00138 2.11847 R19 2.12861 0.00005 0.00000 0.00163 0.00163 2.13024 R20 2.53913 0.00412 0.00000 0.01179 0.01170 2.55083 R21 2.07882 -0.00077 0.00000 -0.00039 -0.00039 2.07843 R22 2.75445 -0.00528 0.00000 -0.01399 -0.01390 2.74055 R23 2.07828 -0.00013 0.00000 0.00019 0.00019 2.07847 R24 2.07940 0.00012 0.00000 -0.00260 -0.00260 2.07680 A1 1.86317 0.00236 0.00000 0.03462 0.03294 1.89611 A2 2.01096 0.00061 0.00000 -0.00508 -0.00646 2.00449 A3 1.59257 -0.00041 0.00000 -0.01279 -0.01266 1.57991 A4 2.37304 -0.00276 0.00000 -0.00231 -0.00445 2.36860 A5 1.49506 0.00863 0.00000 -0.03119 -0.03090 1.46417 A6 1.84182 -0.00805 0.00000 -0.03924 -0.03971 1.80212 A7 1.89096 -0.00306 0.00000 -0.03135 -0.03233 1.85863 A8 1.87324 0.00421 0.00000 0.03166 0.03070 1.90394 A9 2.06082 -0.00342 0.00000 -0.02463 -0.02451 2.03631 A10 2.34892 -0.00079 0.00000 -0.00778 -0.00763 2.34129 A11 1.88985 -0.00166 0.00000 -0.01510 -0.01566 1.87418 A12 2.13078 -0.00006 0.00000 -0.00302 -0.00277 2.12801 A13 2.26247 0.00171 0.00000 0.01795 0.01818 2.28064 A14 1.89092 -0.00161 0.00000 -0.00377 -0.00419 1.88673 A15 2.14255 -0.00218 0.00000 -0.03111 -0.03102 2.11152 A16 2.24720 0.00388 0.00000 0.03312 0.03318 2.28038 A17 2.06030 0.00247 0.00000 -0.00373 -0.00457 2.05573 A18 2.06010 -0.00213 0.00000 0.02218 0.02155 2.08165 A19 2.10473 0.00155 0.00000 0.00578 0.00475 2.10947 A20 1.92070 -0.00067 0.00000 0.01302 0.01256 1.93325 A21 1.64297 0.01500 0.00000 0.03281 0.03340 1.67637 A22 2.01375 -0.00321 0.00000 0.00836 0.00862 2.02237 A23 2.01169 -0.00848 0.00000 -0.03226 -0.03241 1.97928 A24 1.94486 0.00157 0.00000 -0.01207 -0.01241 1.93244 A25 1.91403 -0.00315 0.00000 -0.00458 -0.00549 1.90855 A26 1.98194 -0.00098 0.00000 -0.05006 -0.05057 1.93138 A27 1.89123 -0.00090 0.00000 0.03306 0.03370 1.92494 A28 1.89989 0.00223 0.00000 0.01272 0.01134 1.91122 A29 1.94032 0.00287 0.00000 0.03442 0.03509 1.97541 A30 1.87138 -0.00288 0.00000 -0.02129 -0.02149 1.84989 A31 1.87589 -0.00028 0.00000 -0.00806 -0.00822 1.86766 A32 2.10034 0.00181 0.00000 0.01112 0.01066 2.11100 A33 2.02227 0.00047 0.00000 0.00697 0.00712 2.02939 A34 2.14121 -0.00228 0.00000 -0.01553 -0.01529 2.12592 A35 2.09722 0.00115 0.00000 0.01051 0.01028 2.10749 A36 2.13073 -0.00002 0.00000 -0.00533 -0.00521 2.12551 A37 2.05425 -0.00117 0.00000 -0.00491 -0.00479 2.04945 A38 2.11295 -0.00313 0.00000 -0.02374 -0.02378 2.08917 A39 2.11842 0.00282 0.00000 0.02981 0.02970 2.14812 A40 2.04823 0.00057 0.00000 -0.00751 -0.00749 2.04073 A41 2.91752 0.01125 0.00000 -0.02052 -0.02052 2.89701 D1 -0.15657 0.00135 0.00000 0.09341 0.09322 -0.06334 D2 -3.05944 0.00114 0.00000 0.00578 0.00484 -3.05461 D3 1.34169 0.01024 0.00000 0.05700 0.05629 1.39798 D4 0.07624 -0.00055 0.00000 -0.06921 -0.07055 0.00568 D5 -3.13558 0.00086 0.00000 -0.09196 -0.09239 3.05522 D6 2.90500 0.00075 0.00000 0.04727 0.04641 2.95141 D7 -0.30681 0.00217 0.00000 0.02451 0.02457 -0.28224 D8 -1.49452 -0.00254 0.00000 -0.04380 -0.04415 -1.53868 D9 1.57685 -0.00112 0.00000 -0.06655 -0.06599 1.51086 D10 -2.54220 -0.00161 0.00000 -0.04816 -0.04792 -2.59011 D11 -0.67982 0.00079 0.00000 -0.01251 -0.01327 -0.69309 D12 1.70523 -0.00080 0.00000 -0.03228 -0.03177 1.67347 D13 0.17466 -0.00118 0.00000 -0.08024 -0.08000 0.09466 D14 -2.94832 -0.00149 0.00000 -0.04635 -0.04587 -2.99419 D15 -0.12749 0.00066 0.00000 0.03328 0.03417 -0.09332 D16 3.00113 0.00024 0.00000 0.02097 0.02153 3.02266 D17 2.99105 0.00102 0.00000 -0.00883 -0.00847 2.98258 D18 -0.16352 0.00060 0.00000 -0.02114 -0.02111 -0.18464 D19 0.02981 -0.00017 0.00000 0.02213 0.02165 0.05146 D20 -3.03605 -0.00135 0.00000 0.05021 0.05000 -2.98606 D21 -3.09751 0.00032 0.00000 0.03591 0.03605 -3.06146 D22 0.11982 -0.00087 0.00000 0.06400 0.06439 0.18421 D23 -0.76248 0.00291 0.00000 -0.04869 -0.04891 -0.81139 D24 1.31107 0.00022 0.00000 -0.06557 -0.06534 1.24574 D25 -2.98132 0.00395 0.00000 -0.05026 -0.04997 -3.03129 D26 2.73604 -0.00301 0.00000 -0.12144 -0.12219 2.61385 D27 -1.47359 -0.00569 0.00000 -0.13831 -0.13861 -1.61220 D28 0.51720 -0.00196 0.00000 -0.12301 -0.12325 0.39396 D29 0.38479 -0.00653 0.00000 -0.01950 -0.01998 0.36481 D30 -2.85010 -0.00316 0.00000 -0.03863 -0.03908 -2.88918 D31 -3.12321 -0.00123 0.00000 0.05859 0.05804 -3.06517 D32 -0.07491 0.00214 0.00000 0.03945 0.03894 -0.03597 D33 0.77461 0.00036 0.00000 0.06208 0.06216 0.83678 D34 2.93960 0.00270 0.00000 0.09661 0.09652 3.03612 D35 -1.30851 0.00308 0.00000 0.11205 0.11230 -1.19621 D36 -1.05617 -0.01321 0.00000 0.03082 0.03112 -1.02505 D37 1.10881 -0.01086 0.00000 0.06536 0.06548 1.17429 D38 -3.13930 -0.01048 0.00000 0.08080 0.08126 -3.05804 D39 3.03134 -0.00322 0.00000 0.07417 0.07390 3.10524 D40 -1.08686 -0.00088 0.00000 0.10870 0.10825 -0.97860 D41 0.94822 -0.00050 0.00000 0.12414 0.12404 1.07225 D42 -1.66928 -0.00152 0.00000 -0.22330 -0.22273 -1.89201 D43 0.32853 0.00349 0.00000 -0.19979 -0.20038 0.12815 D44 2.53996 -0.00383 0.00000 -0.24589 -0.24586 2.29410 D45 -0.45639 -0.00325 0.00000 -0.04049 -0.04038 -0.49676 D46 2.88980 -0.00302 0.00000 -0.05191 -0.05206 2.83774 D47 -2.59449 -0.00353 0.00000 -0.07340 -0.07308 -2.66757 D48 0.75170 -0.00330 0.00000 -0.08482 -0.08476 0.66694 D49 1.64294 -0.00304 0.00000 -0.06989 -0.06909 1.57384 D50 -1.29406 -0.00282 0.00000 -0.08131 -0.08078 -1.37483 D51 0.04690 -0.00003 0.00000 -0.00128 -0.00090 0.04599 D52 -3.04561 0.00085 0.00000 -0.00793 -0.00800 -3.05361 D53 2.96954 0.00011 0.00000 0.01394 0.01435 2.98389 D54 -0.12297 0.00098 0.00000 0.00729 0.00726 -0.11571 D55 0.00158 0.00488 0.00000 0.03833 0.03807 0.03965 D56 -3.05034 0.00152 0.00000 0.05474 0.05400 -2.99634 D57 3.09620 0.00407 0.00000 0.04466 0.04484 3.14104 D58 0.04428 0.00071 0.00000 0.06106 0.06077 0.10504 Item Value Threshold Converged? Maximum Force 0.036988 0.000450 NO RMS Force 0.005230 0.000300 NO Maximum Displacement 0.677795 0.001800 NO RMS Displacement 0.200715 0.001200 NO Predicted change in Energy=-1.146127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089736 -1.042262 -0.666115 2 8 0 -2.291184 -2.072854 0.281750 3 6 0 -2.926502 -1.476247 1.394083 4 6 0 -3.244523 -0.048898 1.069207 5 6 0 -2.706788 0.219094 -0.140910 6 1 0 -3.834599 0.577543 1.739393 7 1 0 -2.598775 1.162903 -0.677526 8 8 0 -3.046036 -2.165822 2.389633 9 8 0 -1.633213 -1.410234 -1.732293 10 6 0 1.327225 -0.361256 -0.167432 11 6 0 0.246552 0.145527 0.729368 12 6 0 0.073535 1.641958 0.569438 13 6 0 -0.000604 2.011630 -0.872602 14 6 0 0.618072 1.266626 -1.812965 15 6 0 1.325121 0.053290 -1.450912 16 1 0 -0.809546 1.996729 1.161939 17 1 0 -0.598911 -0.463130 0.255307 18 1 0 0.339603 -0.127443 1.804227 19 1 0 1.914051 -1.235970 0.140731 20 1 0 -0.415163 3.004667 -1.099981 21 1 0 0.641284 1.570287 -2.869839 22 1 0 1.922522 -0.428192 -2.237728 23 1 0 0.980151 2.171642 0.979603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414619 0.000000 3 C 2.265598 1.413101 0.000000 4 C 2.309035 2.371780 1.498000 0.000000 5 C 1.499204 2.367360 2.297533 1.351059 0.000000 6 H 3.384491 3.395800 2.271988 1.090765 2.221707 7 H 2.263184 3.388944 3.371065 2.221829 1.091054 8 O 3.393300 2.240895 1.216931 2.502856 3.493788 9 O 1.216779 2.219991 3.383959 3.506844 2.517890 10 C 3.519670 4.027929 4.666447 4.746338 4.075631 11 C 2.969252 3.400246 3.624951 3.512961 3.079774 12 C 3.662154 4.412991 4.404936 3.757429 3.203019 13 C 3.705856 4.823100 5.085669 4.305741 3.327460 14 C 3.738777 4.899359 5.511126 4.995714 3.866236 15 C 3.671157 4.538752 5.339456 5.219491 4.242627 16 H 3.770429 4.419444 4.073936 3.181557 2.908080 17 H 1.845799 2.335743 2.782247 2.798801 2.250680 18 H 3.583458 3.608822 3.557378 3.659561 3.630997 19 H 4.088867 4.290019 5.005955 5.374206 4.852698 20 H 4.401144 5.586578 5.710146 4.694136 3.732396 21 H 4.374961 5.639535 6.339677 5.765183 4.525744 22 H 4.352615 5.177644 6.148292 6.146383 5.123097 23 H 4.739385 5.404107 5.361047 4.773542 4.319897 6 7 8 9 10 6 H 0.000000 7 H 2.776941 0.000000 8 O 2.927575 4.548396 0.000000 9 O 4.566175 2.943786 4.422358 0.000000 10 C 5.582271 4.242255 5.377773 3.509037 0.000000 11 C 4.226415 3.333210 4.352005 3.466076 1.492960 12 C 4.216074 2.987583 5.248239 4.186506 2.475396 13 C 4.855784 2.740235 6.112932 3.887626 2.809089 14 C 5.737626 3.412929 6.547458 3.498624 2.420883 15 C 6.088974 4.150461 6.227460 3.312525 1.348768 16 H 3.390942 2.698192 4.882208 4.545592 3.448638 17 H 3.708799 2.741098 3.666459 2.432559 1.974610 18 H 4.233813 4.056865 3.995027 4.247885 2.217544 19 H 6.236307 5.175880 5.524911 4.015180 1.097476 20 H 5.064140 2.887685 6.769996 4.623291 3.903204 21 H 6.501083 3.933215 7.430806 3.918017 3.391810 22 H 7.069189 5.040629 7.008451 3.723322 2.155222 23 H 5.128377 4.070914 6.083745 5.197489 2.802092 11 12 13 14 15 11 C 0.000000 12 C 1.514866 0.000000 13 C 2.471788 1.490514 0.000000 14 C 2.803274 2.472496 1.349842 0.000000 15 C 2.434223 2.858697 2.434560 1.450236 0.000000 16 H 2.174721 1.121049 2.189513 3.379526 3.893680 17 H 1.144554 2.232097 2.784706 2.958184 2.622932 18 H 1.112876 2.174000 3.443368 3.886521 3.405854 19 H 2.244009 3.442929 3.903799 3.429209 2.131281 20 H 3.458188 2.209697 1.099856 2.143993 3.444178 21 H 3.891021 3.486560 2.143772 1.099878 2.186839 22 H 3.455674 3.947715 3.393333 2.180463 1.098995 23 H 2.169315 1.127277 2.101939 2.957802 3.242502 16 17 18 19 20 16 H 0.000000 17 H 2.630068 0.000000 18 H 2.499036 1.841914 0.000000 19 H 4.348699 2.631613 2.544589 0.000000 20 H 2.507540 3.727759 4.337534 4.994758 0.000000 21 H 4.306041 3.929301 4.981986 4.307963 2.511159 22 H 4.990207 3.545993 4.351261 2.511900 4.306246 23 H 1.807444 3.155957 2.525093 3.631486 2.639224 21 22 23 21 H 0.000000 22 H 2.456635 0.000000 23 H 3.910839 4.242454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.865826 -0.935145 -0.666013 2 8 0 -1.940188 -1.032030 0.249142 3 6 0 -2.606198 0.213920 0.219250 4 6 0 -1.996874 1.069598 -0.848713 5 6 0 -0.933372 0.399972 -1.344622 6 1 0 -2.421746 2.034979 -1.126726 7 1 0 -0.151156 0.719322 -2.034950 8 8 0 -3.470772 0.391413 1.057062 9 8 0 -0.241062 -1.965991 -0.832083 10 6 0 1.823785 -0.415457 1.543963 11 6 0 0.872179 0.660436 1.136739 12 6 0 1.552999 1.664589 0.229554 13 6 0 2.307702 0.969491 -0.851600 14 6 0 2.812873 -0.267615 -0.660697 15 6 0 2.585906 -0.977382 0.583449 16 1 0 0.807028 2.405637 -0.159194 17 1 0 0.141179 -0.027080 0.586317 18 1 0 0.339332 1.176940 1.966070 19 1 0 1.697621 -0.902453 2.519345 20 1 0 2.586868 1.581739 -1.721602 21 1 0 3.440518 -0.760241 -1.417739 22 1 0 3.138834 -1.915936 0.728982 23 1 0 2.318652 2.245515 0.818666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4530240 0.5533672 0.5265737 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0218678385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.014417 -0.007419 -0.000321 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.660321748281E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9986 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 -0.022725604 -0.012556488 -0.011447858 2 8 -0.002386638 0.008537564 0.009122850 3 6 0.000551742 -0.003481018 0.000497229 4 6 -0.000478381 -0.003868738 -0.005145937 5 6 0.000595659 0.002516381 0.004071236 6 1 0.002152693 0.000071134 0.000346445 7 1 -0.003336047 -0.000070650 -0.002000741 8 8 -0.002686760 -0.001328833 0.000545398 9 8 0.003622293 0.002517543 -0.005151848 10 6 -0.004983341 -0.010585618 -0.005719514 11 6 0.013923644 -0.004472308 -0.008339526 12 6 -0.001415723 -0.000912578 -0.003906922 13 6 0.008205499 0.003647066 -0.000596662 14 6 -0.006224904 0.002979919 0.002189408 15 6 0.011056315 0.009256740 0.002484099 16 1 -0.000783887 -0.000601491 -0.003913470 17 1 0.004534271 0.012517415 0.019785411 18 1 0.003620361 -0.001514375 -0.000250013 19 1 0.001059063 0.001790246 0.004400013 20 1 -0.003910719 -0.002573814 -0.000786119 21 1 -0.001157633 -0.000421757 -0.000288891 22 1 0.001277970 -0.000553132 0.001073400 23 1 -0.000509874 -0.000893209 0.003032011 ------------------------------------------------------------------- Cartesian Forces: Max 0.022725604 RMS 0.006138533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026921235 RMS 0.004097716 Search for a saddle point. Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46770 0.00431 0.00838 0.01293 0.01611 Eigenvalues --- 0.01817 0.01910 0.02463 0.02598 0.02862 Eigenvalues --- 0.03636 0.04154 0.04255 0.04685 0.05159 Eigenvalues --- 0.05723 0.06126 0.07284 0.08668 0.09993 Eigenvalues --- 0.10690 0.11101 0.11601 0.12212 0.12659 Eigenvalues --- 0.14350 0.15315 0.15647 0.17685 0.20021 Eigenvalues --- 0.21436 0.21581 0.27797 0.29541 0.30843 Eigenvalues --- 0.31597 0.32785 0.33315 0.34796 0.34992 Eigenvalues --- 0.35619 0.35674 0.36390 0.36954 0.37669 Eigenvalues --- 0.38309 0.39000 0.41085 0.42607 0.44153 Eigenvalues --- 0.46259 0.50208 0.52155 0.55498 0.69648 Eigenvalues --- 0.74023 0.79904 0.85597 0.98970 1.19313 Eigenvalues --- 1.40279 4.80294 7.04961 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.50305 -0.44863 -0.37745 -0.33316 0.24252 A3 D9 R4 D43 A6 1 -0.22911 0.19475 -0.10888 -0.10302 0.09867 RFO step: Lambda0=9.208767021D-05 Lambda=-1.11046881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.18585090 RMS(Int)= 0.01091921 Iteration 2 RMS(Cart)= 0.01665895 RMS(Int)= 0.00074797 Iteration 3 RMS(Cart)= 0.00011230 RMS(Int)= 0.00073821 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00073821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67324 0.00326 0.00000 -0.01046 -0.01037 2.66287 R2 2.83308 0.00137 0.00000 0.01032 0.01034 2.84343 R3 2.29938 0.00511 0.00000 -0.00222 -0.00222 2.29716 R4 3.48805 0.02692 0.00000 0.23588 0.23588 3.72394 R5 2.67037 -0.00422 0.00000 -0.02535 -0.02533 2.64504 R6 2.83081 -0.00094 0.00000 0.00281 0.00277 2.83358 R7 2.29967 0.00146 0.00000 0.00041 0.00041 2.30008 R8 2.55313 -0.00082 0.00000 0.00201 0.00191 2.55504 R9 2.06125 -0.00091 0.00000 0.00105 0.00105 2.06229 R10 2.06179 0.00059 0.00000 -0.00056 -0.00056 2.06123 R11 2.82129 0.00124 0.00000 0.00332 0.00328 2.82457 R12 2.54880 0.00105 0.00000 -0.00174 -0.00156 2.54724 R13 2.07393 0.00037 0.00000 -0.00222 -0.00222 2.07171 R14 2.86268 0.00077 0.00000 0.00671 0.00639 2.86908 R15 2.16289 0.00791 0.00000 -0.04813 -0.04813 2.11476 R16 2.10303 0.00043 0.00000 0.00276 0.00276 2.10579 R17 2.81666 -0.00150 0.00000 0.00125 0.00110 2.81776 R18 2.11847 -0.00164 0.00000 -0.00932 -0.00932 2.10915 R19 2.13024 0.00027 0.00000 -0.00061 -0.00061 2.12964 R20 2.55083 -0.00416 0.00000 0.00551 0.00562 2.55645 R21 2.07843 -0.00069 0.00000 -0.00284 -0.00284 2.07559 R22 2.74055 0.00388 0.00000 -0.00245 -0.00219 2.73836 R23 2.07847 0.00014 0.00000 -0.00228 -0.00228 2.07619 R24 2.07680 0.00017 0.00000 0.00274 0.00274 2.07954 A1 1.89611 -0.00453 0.00000 -0.02082 -0.02104 1.87507 A2 2.00449 0.00560 0.00000 0.03562 0.03545 2.03995 A3 1.57991 -0.00107 0.00000 0.01075 0.01107 1.59098 A4 2.36860 -0.00126 0.00000 -0.00724 -0.00789 2.36071 A5 1.46417 0.00671 0.00000 -0.01610 -0.01625 1.44792 A6 1.80212 -0.00530 0.00000 -0.03266 -0.03287 1.76924 A7 1.85863 0.00540 0.00000 0.03437 0.03440 1.89303 A8 1.90394 -0.00403 0.00000 -0.02055 -0.02065 1.88330 A9 2.03631 0.00243 0.00000 0.00692 0.00695 2.04326 A10 2.34129 0.00167 0.00000 0.01353 0.01356 2.35485 A11 1.87418 0.00377 0.00000 0.00834 0.00798 1.88217 A12 2.12801 -0.00190 0.00000 -0.02223 -0.02208 2.10593 A13 2.28064 -0.00188 0.00000 0.01341 0.01349 2.29414 A14 1.88673 -0.00060 0.00000 -0.00222 -0.00270 1.88403 A15 2.11152 0.00046 0.00000 0.03743 0.03737 2.14890 A16 2.28038 0.00027 0.00000 -0.03140 -0.03166 2.24872 A17 2.05573 0.00066 0.00000 -0.00805 -0.01007 2.04566 A18 2.08165 -0.00319 0.00000 -0.01910 -0.01893 2.06273 A19 2.10947 0.00368 0.00000 0.04168 0.04221 2.15168 A20 1.93325 -0.00352 0.00000 -0.05734 -0.05945 1.87380 A21 1.67637 0.01387 0.00000 0.06568 0.06630 1.74268 A22 2.02237 -0.00317 0.00000 0.00434 0.00441 2.02678 A23 1.97928 -0.00740 0.00000 -0.01273 -0.01165 1.96763 A24 1.93244 0.00423 0.00000 0.01348 0.01410 1.94655 A25 1.90855 -0.00380 0.00000 -0.00876 -0.00959 1.89896 A26 1.93138 0.00434 0.00000 0.00274 -0.00019 1.93119 A27 1.92494 -0.00311 0.00000 0.01204 0.01311 1.93805 A28 1.91122 0.00035 0.00000 -0.01132 -0.01107 1.90015 A29 1.97541 -0.00051 0.00000 -0.03721 -0.03624 1.93917 A30 1.84989 -0.00206 0.00000 0.02133 0.02230 1.87219 A31 1.86766 0.00096 0.00000 0.01329 0.01310 1.88076 A32 2.11100 -0.00208 0.00000 -0.02486 -0.02715 2.08385 A33 2.02939 0.00170 0.00000 0.01179 0.01258 2.04197 A34 2.12592 0.00038 0.00000 0.01987 0.02077 2.14669 A35 2.10749 -0.00003 0.00000 -0.02470 -0.02643 2.08106 A36 2.12551 -0.00030 0.00000 0.01186 0.01269 2.13820 A37 2.04945 0.00029 0.00000 0.01226 0.01306 2.06251 A38 2.08917 0.00076 0.00000 0.02695 0.02437 2.11354 A39 2.14812 -0.00170 0.00000 -0.04421 -0.04430 2.10382 A40 2.04073 0.00123 0.00000 0.02466 0.02466 2.06539 A41 2.89701 0.00856 0.00000 -0.03497 -0.03497 2.86204 D1 -0.06334 -0.00027 0.00000 0.02805 0.02828 -0.03506 D2 -3.05461 0.00092 0.00000 -0.01108 -0.01109 -3.06570 D3 1.39798 0.00658 0.00000 0.01527 0.01529 1.41327 D4 0.00568 0.00028 0.00000 -0.04635 -0.04600 -0.04032 D5 3.05522 0.00172 0.00000 -0.01016 -0.00884 3.04638 D6 2.95141 -0.00050 0.00000 0.00964 0.00909 2.96050 D7 -0.28224 0.00093 0.00000 0.04584 0.04625 -0.23599 D8 -1.53868 -0.00139 0.00000 -0.05471 -0.05497 -1.59364 D9 1.51086 0.00005 0.00000 -0.01852 -0.01781 1.49305 D10 -2.59011 0.00323 0.00000 0.00110 0.00108 -2.58903 D11 -0.69309 -0.00139 0.00000 -0.02059 -0.02103 -0.71413 D12 1.67347 -0.00163 0.00000 -0.03458 -0.03412 1.63935 D13 0.09466 -0.00007 0.00000 -0.00331 -0.00373 0.09093 D14 -2.99419 -0.00123 0.00000 -0.00195 -0.00203 -2.99622 D15 -0.09332 0.00034 0.00000 -0.02464 -0.02454 -0.11786 D16 3.02266 0.00010 0.00000 -0.04146 -0.04070 2.98196 D17 2.98258 0.00176 0.00000 -0.02697 -0.02733 2.95525 D18 -0.18464 0.00152 0.00000 -0.04379 -0.04349 -0.22812 D19 0.05146 -0.00030 0.00000 0.04219 0.04238 0.09384 D20 -2.98606 -0.00193 0.00000 -0.00392 -0.00266 -2.98871 D21 -3.06146 -0.00004 0.00000 0.06174 0.06166 -2.99980 D22 0.18421 -0.00167 0.00000 0.01562 0.01662 0.20083 D23 -0.81139 0.00432 0.00000 -0.03220 -0.03126 -0.84265 D24 1.24574 0.00165 0.00000 -0.03293 -0.03365 1.21209 D25 -3.03129 0.00425 0.00000 -0.00327 -0.00282 -3.03411 D26 2.61385 -0.00070 0.00000 -0.09447 -0.09330 2.52056 D27 -1.61220 -0.00336 0.00000 -0.09520 -0.09569 -1.70789 D28 0.39396 -0.00076 0.00000 -0.06554 -0.06486 0.32910 D29 0.36481 -0.00498 0.00000 -0.07770 -0.07788 0.28693 D30 -2.88918 -0.00176 0.00000 0.00438 0.00238 -2.88680 D31 -3.06517 -0.00106 0.00000 -0.02490 -0.02337 -3.08854 D32 -0.03597 0.00216 0.00000 0.05718 0.05688 0.02091 D33 0.83678 0.00167 0.00000 0.12737 0.12730 0.96408 D34 3.03612 0.00190 0.00000 0.09004 0.08988 3.12599 D35 -1.19621 0.00144 0.00000 0.10657 0.10691 -1.08930 D36 -1.02505 -0.00923 0.00000 0.08703 0.08699 -0.93806 D37 1.17429 -0.00900 0.00000 0.04970 0.04957 1.22386 D38 -3.05804 -0.00946 0.00000 0.06623 0.06661 -2.99143 D39 3.10524 -0.00201 0.00000 0.09761 0.09749 -3.08046 D40 -0.97860 -0.00178 0.00000 0.06028 0.06006 -0.91854 D41 1.07225 -0.00224 0.00000 0.07681 0.07710 1.14935 D42 -1.89201 0.00012 0.00000 -0.18455 -0.18346 -2.07548 D43 0.12815 0.00107 0.00000 -0.21902 -0.22009 -0.09195 D44 2.29410 -0.00161 0.00000 -0.21723 -0.21724 2.07686 D45 -0.49676 -0.00352 0.00000 -0.09742 -0.09658 -0.59334 D46 2.83774 -0.00357 0.00000 -0.13830 -0.13776 2.69998 D47 -2.66757 -0.00241 0.00000 -0.08755 -0.08705 -2.75462 D48 0.66694 -0.00246 0.00000 -0.12844 -0.12823 0.53871 D49 1.57384 -0.00200 0.00000 -0.09698 -0.09676 1.47709 D50 -1.37483 -0.00205 0.00000 -0.13786 -0.13794 -1.51277 D51 0.04599 -0.00052 0.00000 -0.03620 -0.03626 0.00973 D52 -3.05361 0.00065 0.00000 -0.01977 -0.02025 -3.07386 D53 2.98389 -0.00034 0.00000 0.00569 0.00615 2.99005 D54 -0.11571 0.00083 0.00000 0.02211 0.02217 -0.09355 D55 0.03965 0.00447 0.00000 0.12813 0.12820 0.16785 D56 -2.99634 0.00163 0.00000 0.05543 0.05405 -2.94229 D57 3.14104 0.00334 0.00000 0.11244 0.11293 -3.02922 D58 0.10504 0.00049 0.00000 0.03974 0.03877 0.14382 Item Value Threshold Converged? Maximum Force 0.026921 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.689228 0.001800 NO RMS Displacement 0.194553 0.001200 NO Predicted change in Energy=-8.006040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238858 -0.882658 -0.702623 2 8 0 -2.392051 -2.022162 0.112065 3 6 0 -2.974632 -1.627045 1.321872 4 6 0 -3.318869 -0.171612 1.214117 5 6 0 -2.813056 0.288418 0.047663 6 1 0 -3.918027 0.317059 1.984305 7 1 0 -2.750243 1.315974 -0.312802 8 8 0 -3.036362 -2.461719 2.205592 9 8 0 -1.818666 -1.064577 -1.828694 10 6 0 1.396889 -0.321872 -0.077293 11 6 0 0.246146 0.201494 0.720199 12 6 0 0.153028 1.693624 0.455696 13 6 0 0.044232 1.962596 -1.006900 14 6 0 0.689745 1.155917 -1.880220 15 6 0 1.463345 0.040058 -1.374034 16 1 0 -0.701700 2.146719 1.012343 17 1 0 -0.590302 -0.374188 0.249779 18 1 0 0.264872 -0.019854 1.812168 19 1 0 2.001739 -1.128079 0.354053 20 1 0 -0.442673 2.900434 -1.306510 21 1 0 0.696069 1.342815 -2.962859 22 1 0 2.132688 -0.489390 -2.068759 23 1 0 1.099222 2.187635 0.817221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409132 0.000000 3 C 2.279047 1.399697 0.000000 4 C 2.312121 2.344792 1.499465 0.000000 5 C 1.504677 2.349505 2.306234 1.352069 0.000000 6 H 3.387995 3.362415 2.260166 1.091319 2.229879 7 H 2.290733 3.384075 3.373999 2.206293 1.090757 8 O 3.403992 2.234100 1.217149 2.511458 3.502824 9 O 1.215603 2.238814 3.402748 3.508090 2.517960 10 C 3.731512 4.157272 4.771932 4.891696 4.255785 11 C 3.061871 3.503506 3.752196 3.618355 3.133460 12 C 3.701358 4.516921 4.643206 4.013524 3.307378 13 C 3.660677 4.802692 5.236625 4.560505 3.475495 14 C 3.757558 4.854571 5.605884 5.235098 4.091321 15 C 3.874081 4.617934 5.453694 5.441773 4.513370 16 H 3.805402 4.587739 4.416256 3.502134 2.973501 17 H 1.970622 2.445626 2.898977 2.901045 2.328204 18 H 3.652023 3.736152 3.649361 3.636467 3.561200 19 H 4.377152 4.490360 5.094105 5.473884 5.028179 20 H 4.231164 5.481276 5.815263 4.905460 3.778244 21 H 4.321481 5.505881 6.375974 5.988352 4.742252 22 H 4.596890 5.251537 6.235010 6.371635 5.435495 23 H 4.783242 5.514401 5.603815 5.024252 4.416465 6 7 8 9 10 6 H 0.000000 7 H 2.763738 0.000000 8 O 2.923680 4.549190 0.000000 9 O 4.566748 2.972000 4.439623 0.000000 10 C 5.736440 4.465054 5.426253 3.736150 0.000000 11 C 4.353349 3.359687 4.480396 3.516140 1.494696 12 C 4.561257 3.026911 5.522791 4.088238 2.427651 13 C 5.230162 2.951098 6.275725 3.648220 2.812942 14 C 6.072050 3.783640 6.607952 3.350429 2.436074 15 C 6.349356 4.528630 6.270563 3.492640 1.347941 16 H 3.825849 2.577338 5.302092 4.430748 3.418380 17 H 3.815777 2.799730 3.763801 2.511089 2.014607 18 H 4.199974 3.923117 4.125001 4.323015 2.223228 19 H 6.307913 5.385111 5.530755 4.400445 1.096300 20 H 5.438876 2.970328 6.914822 4.229344 3.908736 21 H 6.842258 4.347481 7.424178 3.661388 3.404236 22 H 7.327266 5.494154 6.991368 4.000209 2.129647 23 H 5.480322 4.105499 6.375509 5.108015 2.680743 11 12 13 14 15 11 C 0.000000 12 C 1.518250 0.000000 13 C 2.474898 1.491097 0.000000 14 C 2.805332 2.456359 1.352814 0.000000 15 C 2.427643 2.792691 2.417607 1.449077 0.000000 16 H 2.183496 1.116114 2.160476 3.359275 3.849706 17 H 1.119084 2.206986 2.728082 2.918328 2.650629 18 H 1.114334 2.188271 3.453394 3.898293 3.404675 19 H 2.232473 3.374918 3.903370 3.453975 2.154228 20 H 3.444749 2.217345 1.098355 2.157511 3.437909 21 H 3.882006 3.479149 2.152858 1.098671 2.193229 22 H 3.437245 3.880396 3.391375 2.196512 1.100444 23 H 2.163771 1.126956 2.119213 2.916899 3.089703 16 17 18 19 20 16 H 0.000000 17 H 2.636073 0.000000 18 H 2.503601 1.816021 0.000000 19 H 4.297235 2.701463 2.524078 0.000000 20 H 2.451991 3.628633 4.330687 4.996152 0.000000 21 H 4.289785 3.863146 4.984344 4.337280 2.542912 22 H 4.947323 3.578206 4.332527 2.509002 4.324859 23 H 1.811924 3.120804 2.561067 3.467422 2.719514 21 22 23 21 H 0.000000 22 H 2.494045 0.000000 23 H 3.894259 4.069814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.916613 -0.965380 -0.595556 2 8 0 -1.932127 -0.991246 0.381028 3 6 0 -2.677619 0.188797 0.276675 4 6 0 -2.175851 0.947156 -0.915599 5 6 0 -1.083049 0.304424 -1.385459 6 1 0 -2.707791 1.827994 -1.279113 7 1 0 -0.378119 0.625339 -2.153470 8 8 0 -3.500219 0.403163 1.147782 9 8 0 -0.224115 -1.959505 -0.694823 10 6 0 1.890797 0.040476 1.647406 11 6 0 0.942315 0.937910 0.920006 12 6 0 1.718792 1.603635 -0.202037 13 6 0 2.367220 0.580655 -1.071761 14 6 0 2.819250 -0.569182 -0.520715 15 6 0 2.651696 -0.785792 0.902249 16 1 0 1.060803 2.279568 -0.798590 17 1 0 0.208663 0.179391 0.547512 18 1 0 0.400142 1.686577 1.542330 19 1 0 1.778070 -0.061053 2.733158 20 1 0 2.581645 0.871632 -2.108939 21 1 0 3.359722 -1.329549 -1.101069 22 1 0 3.186316 -1.626734 1.369129 23 1 0 2.540598 2.231346 0.245896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4602937 0.5218097 0.5110812 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.0757603271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995653 0.092750 -0.008481 0.001235 Ang= 10.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.719167787826E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9985 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 -0.019001881 0.002194057 -0.002840300 2 8 0.006704969 -0.008964153 -0.004226217 3 6 -0.002385657 0.004818350 0.002246492 4 6 -0.001556515 -0.002892771 -0.001578151 5 6 -0.002805274 -0.000379349 0.005215853 6 1 0.003674444 0.002095512 -0.000008430 7 1 -0.001624885 -0.001273729 -0.004032362 8 8 -0.002842966 -0.000472411 -0.000010927 9 8 0.001555771 -0.000403447 -0.001369534 10 6 -0.007209294 -0.010480633 -0.001453213 11 6 0.019909973 0.005766729 -0.003136566 12 6 -0.006298555 0.002616607 -0.000865343 13 6 0.010646385 -0.000622593 -0.003802873 14 6 -0.003939143 0.007422769 0.005994012 15 6 0.010326664 -0.003468455 -0.000038983 16 1 -0.002247557 -0.000290584 0.000662750 17 1 -0.005563520 0.003397798 0.009241823 18 1 0.004598166 -0.000166912 -0.000551617 19 1 0.001586889 0.001320874 0.000594860 20 1 -0.002632187 -0.002832038 -0.000865834 21 1 -0.001195312 -0.000902550 -0.000092477 22 1 0.001504679 0.003186277 -0.001140042 23 1 -0.001205191 0.000330652 0.002057080 ------------------------------------------------------------------- Cartesian Forces: Max 0.019909973 RMS 0.005180654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019847459 RMS 0.003578997 Search for a saddle point. Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46715 0.00137 0.00802 0.01299 0.01578 Eigenvalues --- 0.01812 0.02162 0.02481 0.02756 0.02865 Eigenvalues --- 0.03671 0.04164 0.04263 0.05010 0.05187 Eigenvalues --- 0.06098 0.06175 0.07299 0.08717 0.09993 Eigenvalues --- 0.10698 0.11085 0.11596 0.12277 0.12718 Eigenvalues --- 0.14509 0.15374 0.15660 0.17575 0.20043 Eigenvalues --- 0.21389 0.21752 0.27772 0.29552 0.30834 Eigenvalues --- 0.31615 0.32787 0.33318 0.34791 0.35024 Eigenvalues --- 0.35613 0.35671 0.36349 0.36962 0.37670 Eigenvalues --- 0.38313 0.38985 0.41046 0.42527 0.44121 Eigenvalues --- 0.46214 0.50138 0.52118 0.55480 0.69659 Eigenvalues --- 0.73984 0.79895 0.85498 0.99091 1.19311 Eigenvalues --- 1.40318 4.80038 7.05061 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.49851 0.44829 0.38118 0.33253 -0.24387 A3 D9 R4 A6 A4 1 0.22938 -0.19349 0.11402 -0.10486 -0.10147 RFO step: Lambda0=7.626920700D-05 Lambda=-1.06380740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.15734014 RMS(Int)= 0.00922353 Iteration 2 RMS(Cart)= 0.01941162 RMS(Int)= 0.00061055 Iteration 3 RMS(Cart)= 0.00016586 RMS(Int)= 0.00060275 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00060275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66287 0.00389 0.00000 0.00039 0.00051 2.66338 R2 2.84343 -0.00163 0.00000 -0.01538 -0.01506 2.82837 R3 2.29716 0.00187 0.00000 -0.00088 -0.00088 2.29628 R4 3.72394 0.01985 0.00000 0.22551 0.22551 3.94944 R5 2.64504 0.00665 0.00000 0.03074 0.03052 2.67556 R6 2.83358 -0.00067 0.00000 -0.00025 -0.00049 2.83309 R7 2.30008 0.00046 0.00000 -0.00067 -0.00067 2.29941 R8 2.55504 -0.00359 0.00000 -0.01740 -0.01738 2.53766 R9 2.06229 -0.00108 0.00000 -0.00570 -0.00570 2.05659 R10 2.06123 0.00004 0.00000 0.00123 0.00123 2.06247 R11 2.82457 0.00397 0.00000 -0.00014 0.00033 2.82490 R12 2.54724 0.00118 0.00000 -0.00261 -0.00240 2.54484 R13 2.07171 0.00014 0.00000 -0.00364 -0.00364 2.06806 R14 2.86908 0.00150 0.00000 0.00685 0.00675 2.87583 R15 2.11476 0.01768 0.00000 0.04013 0.04013 2.15489 R16 2.10579 -0.00043 0.00000 -0.00358 -0.00358 2.10220 R17 2.81776 -0.00050 0.00000 0.00010 -0.00001 2.81775 R18 2.10915 0.00193 0.00000 0.00163 0.00163 2.11078 R19 2.12964 -0.00021 0.00000 -0.00004 -0.00004 2.12960 R20 2.55645 -0.00493 0.00000 -0.02163 -0.02194 2.53451 R21 2.07559 -0.00102 0.00000 -0.00339 -0.00339 2.07220 R22 2.73836 0.00474 0.00000 0.02475 0.02457 2.76293 R23 2.07619 -0.00007 0.00000 0.00390 0.00390 2.08009 R24 2.07954 0.00010 0.00000 -0.00399 -0.00399 2.07555 A1 1.87507 0.00224 0.00000 0.02457 0.02318 1.89824 A2 2.03995 -0.00129 0.00000 -0.01612 -0.01794 2.02200 A3 1.59098 -0.00018 0.00000 -0.02069 -0.02043 1.57055 A4 2.36071 -0.00109 0.00000 0.00408 0.00202 2.36273 A5 1.44792 0.00460 0.00000 -0.02652 -0.02602 1.42189 A6 1.76924 -0.00293 0.00000 -0.04009 -0.04025 1.72899 A7 1.89303 -0.00531 0.00000 -0.03470 -0.03512 1.85792 A8 1.88330 0.00143 0.00000 0.01687 0.01628 1.89958 A9 2.04326 0.00019 0.00000 0.00169 0.00192 2.04518 A10 2.35485 -0.00159 0.00000 -0.01838 -0.01807 2.33678 A11 1.88217 0.00063 0.00000 -0.00607 -0.00667 1.87550 A12 2.10593 0.00167 0.00000 0.04083 0.04078 2.14671 A13 2.29414 -0.00230 0.00000 -0.03310 -0.03317 2.26097 A14 1.88403 0.00117 0.00000 0.00258 0.00245 1.88648 A15 2.14890 -0.00368 0.00000 -0.05220 -0.05223 2.09667 A16 2.24872 0.00252 0.00000 0.04788 0.04759 2.29630 A17 2.04566 0.00109 0.00000 -0.02343 -0.02379 2.02187 A18 2.06273 0.00021 0.00000 0.02717 0.02538 2.08810 A19 2.15168 -0.00039 0.00000 0.01578 0.01390 2.16559 A20 1.87380 0.00182 0.00000 0.05153 0.05121 1.92502 A21 1.74268 0.00760 0.00000 -0.00939 -0.00847 1.73421 A22 2.02678 -0.00363 0.00000 -0.00570 -0.00603 2.02075 A23 1.96763 -0.00459 0.00000 -0.02451 -0.02449 1.94313 A24 1.94655 0.00111 0.00000 -0.01316 -0.01348 1.93307 A25 1.89896 -0.00209 0.00000 0.00034 -0.00011 1.89885 A26 1.93119 -0.00118 0.00000 -0.04176 -0.04178 1.88941 A27 1.93805 -0.00186 0.00000 -0.00118 -0.00019 1.93786 A28 1.90015 0.00159 0.00000 0.00390 0.00274 1.90290 A29 1.93917 0.00390 0.00000 0.05791 0.05763 1.99680 A30 1.87219 -0.00213 0.00000 -0.01269 -0.01280 1.85939 A31 1.88076 -0.00034 0.00000 -0.00655 -0.00656 1.87420 A32 2.08385 0.00046 0.00000 -0.01454 -0.01492 2.06892 A33 2.04197 0.00070 0.00000 0.01048 0.00995 2.05192 A34 2.14669 -0.00111 0.00000 0.01164 0.01126 2.15795 A35 2.08106 0.00409 0.00000 0.04312 0.04258 2.12364 A36 2.13820 -0.00207 0.00000 -0.01552 -0.01596 2.12224 A37 2.06251 -0.00197 0.00000 -0.02477 -0.02521 2.03730 A38 2.11354 -0.00424 0.00000 -0.02206 -0.02204 2.09150 A39 2.10382 0.00456 0.00000 0.05264 0.05214 2.15596 A40 2.06539 -0.00030 0.00000 -0.03179 -0.03217 2.03323 A41 2.86204 0.00809 0.00000 -0.01338 -0.01338 2.84865 D1 -0.03506 -0.00033 0.00000 0.07706 0.07668 0.04162 D2 -3.06570 0.00080 0.00000 -0.01615 -0.01584 -3.08154 D3 1.41327 0.00439 0.00000 0.04232 0.04173 1.45501 D4 -0.04032 0.00131 0.00000 -0.05957 -0.06061 -0.10092 D5 3.04638 0.00162 0.00000 -0.08865 -0.08816 2.95822 D6 2.96050 -0.00006 0.00000 0.05724 0.05655 3.01706 D7 -0.23599 0.00025 0.00000 0.02816 0.02900 -0.20699 D8 -1.59364 0.00033 0.00000 -0.02617 -0.02684 -1.62048 D9 1.49305 0.00065 0.00000 -0.05525 -0.05439 1.43866 D10 -2.58903 -0.00103 0.00000 -0.04326 -0.04309 -2.63212 D11 -0.71413 0.00116 0.00000 -0.01549 -0.01590 -0.73003 D12 1.63935 0.00072 0.00000 -0.01662 -0.01637 1.62297 D13 0.09093 -0.00065 0.00000 -0.06593 -0.06548 0.02545 D14 -2.99622 -0.00106 0.00000 -0.06798 -0.06696 -3.06318 D15 -0.11786 0.00125 0.00000 0.02698 0.02773 -0.09013 D16 2.98196 0.00112 0.00000 0.06240 0.06407 3.04603 D17 2.95525 0.00188 0.00000 0.03088 0.03082 2.98607 D18 -0.22812 0.00175 0.00000 0.06630 0.06717 -0.16095 D19 0.09384 -0.00151 0.00000 0.01897 0.01859 0.11243 D20 -2.98871 -0.00159 0.00000 0.05455 0.05490 -2.93381 D21 -2.99980 -0.00151 0.00000 -0.02425 -0.02345 -3.02325 D22 0.20083 -0.00158 0.00000 0.01132 0.01286 0.21369 D23 -0.84265 0.00376 0.00000 0.01810 0.01826 -0.82439 D24 1.21209 0.00270 0.00000 0.00534 0.00566 1.21775 D25 -3.03411 0.00344 0.00000 -0.00273 -0.00239 -3.03650 D26 2.52056 -0.00049 0.00000 -0.07604 -0.07638 2.44418 D27 -1.70789 -0.00154 0.00000 -0.08880 -0.08897 -1.79686 D28 0.32910 -0.00081 0.00000 -0.09687 -0.09702 0.23208 D29 0.28693 -0.00439 0.00000 -0.05722 -0.05704 0.22989 D30 -2.88680 -0.00369 0.00000 -0.10289 -0.10359 -2.99040 D31 -3.08854 0.00018 0.00000 0.04332 0.04356 -3.04499 D32 0.02091 0.00088 0.00000 -0.00235 -0.00300 0.01791 D33 0.96408 -0.00143 0.00000 0.02897 0.02948 0.99355 D34 3.12599 0.00141 0.00000 0.07272 0.07316 -3.08403 D35 -1.08930 0.00088 0.00000 0.06642 0.06671 -1.02259 D36 -0.93806 -0.00925 0.00000 0.02334 0.02382 -0.91423 D37 1.22386 -0.00640 0.00000 0.06710 0.06751 1.29137 D38 -2.99143 -0.00694 0.00000 0.06079 0.06105 -2.93038 D39 -3.08046 -0.00396 0.00000 0.05089 0.05101 -3.02945 D40 -0.91854 -0.00111 0.00000 0.09465 0.09469 -0.82385 D41 1.14935 -0.00164 0.00000 0.08834 0.08823 1.23759 D42 -2.07548 -0.00194 0.00000 -0.24039 -0.24038 -2.31586 D43 -0.09195 0.00248 0.00000 -0.19545 -0.19551 -0.28746 D44 2.07686 -0.00083 0.00000 -0.22926 -0.22922 1.84764 D45 -0.59334 -0.00129 0.00000 -0.03480 -0.03429 -0.62764 D46 2.69998 -0.00152 0.00000 -0.08941 -0.08913 2.61085 D47 -2.75462 -0.00084 0.00000 -0.04459 -0.04385 -2.79847 D48 0.53871 -0.00106 0.00000 -0.09920 -0.09870 0.44001 D49 1.47709 -0.00131 0.00000 -0.06108 -0.06038 1.41671 D50 -1.51277 -0.00153 0.00000 -0.11569 -0.11522 -1.62799 D51 0.00973 0.00145 0.00000 0.03613 0.03670 0.04644 D52 -3.07386 0.00043 0.00000 -0.02154 -0.02159 -3.09545 D53 2.99005 0.00186 0.00000 0.09388 0.09479 3.08484 D54 -0.09355 0.00084 0.00000 0.03620 0.03650 -0.05705 D55 0.16785 0.00151 0.00000 0.01741 0.01780 0.18566 D56 -2.94229 0.00074 0.00000 0.06059 0.05965 -2.88265 D57 -3.02922 0.00247 0.00000 0.07276 0.07356 -2.95566 D58 0.14382 0.00170 0.00000 0.11594 0.11541 0.25923 Item Value Threshold Converged? Maximum Force 0.019847 0.000450 NO RMS Force 0.003579 0.000300 NO Maximum Displacement 0.612386 0.001800 NO RMS Displacement 0.172706 0.001200 NO Predicted change in Energy=-7.431885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406553 -0.734008 -0.723715 2 8 0 -2.418019 -1.983640 -0.072026 3 6 0 -2.972927 -1.761427 1.211452 4 6 0 -3.347765 -0.314929 1.332961 5 6 0 -2.923991 0.305916 0.220184 6 1 0 -3.874017 0.090575 2.194949 7 1 0 -2.836377 1.364736 -0.029617 8 8 0 -2.997566 -2.706447 1.977561 9 8 0 -2.018762 -0.740516 -1.875297 10 6 0 1.401502 -0.338480 0.013511 11 6 0 0.252477 0.313967 0.712577 12 6 0 0.198874 1.795811 0.370211 13 6 0 0.105329 1.929690 -1.111907 14 6 0 0.771194 1.052862 -1.877820 15 6 0 1.530642 -0.052847 -1.296169 16 1 0 -0.619281 2.307794 0.932469 17 1 0 -0.607791 -0.255434 0.226725 18 1 0 0.206480 0.161799 1.813598 19 1 0 1.998168 -1.090582 0.538852 20 1 0 -0.431259 2.799181 -1.510032 21 1 0 0.772246 1.130633 -2.975802 22 1 0 2.239592 -0.563811 -1.961482 23 1 0 1.170341 2.278742 0.675196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409401 0.000000 3 C 2.263016 1.415845 0.000000 4 C 2.300310 2.371289 1.499208 0.000000 5 C 1.496707 2.362935 2.293232 1.342872 0.000000 6 H 3.369272 3.400217 2.282354 1.088301 2.201958 7 H 2.251943 3.374677 3.366273 2.222479 1.091410 8 O 3.396573 2.249252 1.216797 2.501501 3.488283 9 O 1.215140 2.226331 3.388320 3.498613 2.511077 10 C 3.898875 4.159641 4.753469 4.929202 4.378110 11 C 3.198691 3.609176 3.867734 3.707037 3.214414 12 C 3.792744 4.618220 4.839622 4.238013 3.463319 13 C 3.681783 4.771036 5.338351 4.789524 3.686175 14 C 3.823995 4.759445 5.610906 5.398684 4.314388 15 C 4.036481 4.562720 5.430427 5.547960 4.719300 16 H 3.897415 4.760344 4.709144 3.805745 3.134733 17 H 2.089955 2.520491 2.971796 2.955461 2.383262 18 H 3.750782 3.878980 3.764307 3.618140 3.515620 19 H 4.595953 4.546805 5.061048 5.459967 5.126344 20 H 4.123530 5.374984 5.887758 5.127016 3.927306 21 H 4.318975 5.320565 6.318499 6.134296 4.955468 22 H 4.811206 5.222960 6.218694 6.491060 5.672626 23 H 4.881371 5.621616 5.811815 5.251005 4.567562 6 7 8 9 10 6 H 0.000000 7 H 2.765661 0.000000 8 O 2.939176 4.541947 0.000000 9 O 4.549681 2.916697 4.434801 0.000000 10 C 5.724846 4.567540 5.368106 3.927777 0.000000 11 C 4.390362 3.346040 4.613660 3.601049 1.494871 12 C 4.777650 3.091672 5.750750 4.048848 2.475630 13 C 5.491159 3.184989 6.377032 3.496359 2.844508 14 C 6.252314 4.065426 6.572665 3.316635 2.431101 15 C 6.435745 4.762830 6.185755 3.661495 1.346672 16 H 4.135604 2.594317 5.647218 4.374276 3.454101 17 H 3.829081 2.767175 3.844986 2.577720 2.022280 18 H 4.098898 3.755460 4.303444 4.401570 2.217807 19 H 6.214527 5.452024 5.444103 4.699616 1.094373 20 H 5.737248 3.167626 7.004368 3.896542 3.940191 21 H 7.028951 4.664437 7.312351 3.535822 3.389727 22 H 7.421615 5.763407 6.894547 4.262890 2.157260 23 H 5.704671 4.169647 6.627194 5.078515 2.709448 11 12 13 14 15 11 C 0.000000 12 C 1.521824 0.000000 13 C 2.441506 1.491090 0.000000 14 C 2.743208 2.435809 1.341204 0.000000 15 C 2.409008 2.822758 2.448657 1.462077 0.000000 16 H 2.187158 1.116977 2.201702 3.377277 3.893792 17 H 1.140320 2.208824 2.659932 2.835903 2.633086 18 H 1.112438 2.180233 3.419685 3.839200 3.386757 19 H 2.247304 3.405460 3.928089 3.455448 2.159346 20 H 3.403494 2.222416 1.096560 2.151927 3.468263 21 H 3.813299 3.459339 2.134802 1.100734 2.190196 22 H 3.445246 3.894758 3.390340 2.185594 1.098334 23 H 2.168919 1.126936 2.109461 2.860068 3.074476 16 17 18 19 20 16 H 0.000000 17 H 2.658636 0.000000 18 H 2.462431 1.831744 0.000000 19 H 4.307543 2.754254 2.530529 0.000000 20 H 2.498524 3.518261 4.290572 5.022976 0.000000 21 H 4.312382 3.752581 4.919053 4.334683 2.526055 22 H 4.979380 3.604295 4.348711 2.566602 4.318213 23 H 1.808253 3.128087 2.589678 3.472208 2.758841 21 22 23 21 H 0.000000 22 H 2.460303 0.000000 23 H 3.847912 4.021875 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.999153 -1.075531 0.400497 2 8 0 -1.885949 -0.203722 1.063787 3 6 0 -2.689830 0.389885 0.060780 4 6 0 -2.295830 -0.173251 -1.271610 5 6 0 -1.232380 -0.969093 -1.074090 6 1 0 -2.825379 0.059488 -2.193461 7 1 0 -0.535010 -1.432854 -1.773931 8 8 0 -3.476267 1.248349 0.414548 9 8 0 -0.265841 -1.729884 1.115089 10 6 0 1.875240 1.539234 0.720022 11 6 0 1.049063 1.216893 -0.483375 12 6 0 1.885629 0.472777 -1.514100 13 6 0 2.441620 -0.751128 -0.868902 14 6 0 2.805000 -0.686999 0.420543 15 6 0 2.615349 0.527518 1.212156 16 1 0 1.296899 0.277929 -2.443116 17 1 0 0.278057 0.529449 -0.000363 18 1 0 0.519831 2.076272 -0.951240 19 1 0 1.759273 2.509919 1.211931 20 1 0 2.615340 -1.626413 -1.506195 21 1 0 3.260640 -1.546995 0.934755 22 1 0 3.158896 0.581173 2.165055 23 1 0 2.767651 1.112253 -1.802357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4283829 0.5084720 0.4996254 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6959419890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.866541 0.499036 -0.001128 0.008239 Ang= 59.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.754240823576E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9984 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 -0.001619217 -0.004704288 -0.004617820 2 8 -0.006675242 0.003020617 0.011072002 3 6 -0.000574103 -0.003553112 -0.000678309 4 6 -0.000848124 -0.004131487 0.002762220 5 6 0.001991842 0.005238488 -0.008011409 6 1 0.001718292 -0.001038659 0.003220707 7 1 -0.005328273 0.000378752 -0.000750132 8 8 -0.001365238 -0.000849858 -0.001406089 9 8 -0.000744263 0.001745716 -0.005958563 10 6 -0.004419763 0.001376025 -0.002551874 11 6 0.004388361 -0.005057126 -0.001154344 12 6 0.001472569 -0.005032520 -0.001199499 13 6 0.002379625 0.005639151 0.006419839 14 6 0.002521526 -0.008388625 -0.008213216 15 6 0.006116782 0.010221355 -0.002140789 16 1 -0.002154686 -0.000905474 -0.003698775 17 1 0.000590264 0.009306461 0.012391096 18 1 0.004547889 -0.001523194 0.000751504 19 1 -0.000810236 -0.000495675 0.000576802 20 1 -0.000730628 -0.000839640 -0.000978950 21 1 0.000053818 -0.000356773 -0.000096544 22 1 0.000702109 -0.000818156 0.001014686 23 1 -0.001213304 0.000768021 0.003247457 ------------------------------------------------------------------- Cartesian Forces: Max 0.012391096 RMS 0.004201272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014448909 RMS 0.003265806 Search for a saddle point. Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46702 0.00088 0.00863 0.01299 0.01631 Eigenvalues --- 0.01828 0.02240 0.02499 0.02803 0.02976 Eigenvalues --- 0.03734 0.04158 0.04296 0.05163 0.05191 Eigenvalues --- 0.06119 0.06655 0.07382 0.09029 0.09988 Eigenvalues --- 0.10748 0.11183 0.11619 0.12328 0.12732 Eigenvalues --- 0.14681 0.15422 0.15680 0.17717 0.20069 Eigenvalues --- 0.21409 0.21892 0.27805 0.29581 0.30827 Eigenvalues --- 0.31661 0.32785 0.33408 0.34809 0.35094 Eigenvalues --- 0.35629 0.35683 0.36352 0.36967 0.37664 Eigenvalues --- 0.38311 0.39004 0.41198 0.42635 0.44141 Eigenvalues --- 0.46246 0.50237 0.52371 0.55495 0.69813 Eigenvalues --- 0.74034 0.79888 0.85537 0.99089 1.19316 Eigenvalues --- 1.40437 4.80393 7.06135 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.49345 0.44761 0.38673 0.33238 -0.24271 A3 D9 R4 A6 A4 1 0.22909 -0.19346 0.11371 -0.10698 -0.10545 RFO step: Lambda0=2.592572822D-06 Lambda=-7.61706120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.18202617 RMS(Int)= 0.01119181 Iteration 2 RMS(Cart)= 0.02366299 RMS(Int)= 0.00097493 Iteration 3 RMS(Cart)= 0.00022771 RMS(Int)= 0.00096818 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00096818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66338 0.00434 0.00000 -0.00888 -0.00891 2.65448 R2 2.82837 0.00212 0.00000 0.01884 0.01897 2.84733 R3 2.29628 0.00540 0.00000 -0.00227 -0.00227 2.29401 R4 3.94944 0.01445 0.00000 0.22349 0.22349 4.17293 R5 2.67556 -0.00530 0.00000 -0.02214 -0.02222 2.65333 R6 2.83309 -0.00103 0.00000 -0.00046 -0.00049 2.83260 R7 2.29941 -0.00020 0.00000 -0.00003 -0.00003 2.29938 R8 2.53766 0.01006 0.00000 0.02572 0.02573 2.56339 R9 2.05659 0.00133 0.00000 0.00404 0.00404 2.06063 R10 2.06247 0.00011 0.00000 -0.00201 -0.00201 2.06045 R11 2.82490 0.00068 0.00000 -0.00187 -0.00193 2.82297 R12 2.54484 0.00315 0.00000 0.00593 0.00646 2.55130 R13 2.06806 0.00018 0.00000 0.00176 0.00176 2.06983 R14 2.87583 -0.00228 0.00000 0.00154 0.00271 2.87854 R15 2.15489 0.00358 0.00000 -0.05879 -0.05879 2.09610 R16 2.10220 0.00076 0.00000 0.00360 0.00360 2.10580 R17 2.81775 0.00198 0.00000 0.00870 0.00765 2.82540 R18 2.11078 -0.00070 0.00000 -0.00370 -0.00370 2.10708 R19 2.12960 0.00016 0.00000 -0.00054 -0.00054 2.12907 R20 2.53451 0.00769 0.00000 0.02749 0.02663 2.56114 R21 2.07220 0.00005 0.00000 0.00061 0.00061 2.07281 R22 2.76293 -0.00392 0.00000 -0.01986 -0.01965 2.74328 R23 2.08009 0.00007 0.00000 -0.00446 -0.00446 2.07563 R24 2.07555 0.00022 0.00000 -0.00069 -0.00069 2.07486 A1 1.89824 -0.00410 0.00000 -0.02005 -0.01987 1.87838 A2 2.02200 0.00400 0.00000 0.04650 0.04628 2.06828 A3 1.57055 0.00050 0.00000 0.02405 0.02445 1.59500 A4 2.36273 0.00001 0.00000 -0.02672 -0.02679 2.33594 A5 1.42189 0.00383 0.00000 -0.01363 -0.01363 1.40827 A6 1.72899 -0.00104 0.00000 0.00140 0.00090 1.72989 A7 1.85792 0.00680 0.00000 0.02979 0.02973 1.88765 A8 1.89958 -0.00242 0.00000 -0.00659 -0.00664 1.89294 A9 2.04518 0.00006 0.00000 -0.00805 -0.00803 2.03715 A10 2.33678 0.00238 0.00000 0.01456 0.01458 2.35136 A11 1.87550 0.00206 0.00000 -0.00164 -0.00169 1.87381 A12 2.14671 -0.00337 0.00000 -0.03194 -0.03193 2.11478 A13 2.26097 0.00131 0.00000 0.03352 0.03351 2.29448 A14 1.88648 -0.00198 0.00000 -0.00136 -0.00168 1.88480 A15 2.09667 0.00254 0.00000 0.04301 0.04247 2.13913 A16 2.29630 -0.00053 0.00000 -0.03681 -0.03752 2.25879 A17 2.02187 0.00607 0.00000 0.04418 0.04155 2.06342 A18 2.08810 -0.00385 0.00000 0.02196 0.02013 2.10824 A19 2.16559 -0.00201 0.00000 -0.05220 -0.05413 2.11146 A20 1.92502 -0.00620 0.00000 -0.07438 -0.07551 1.84951 A21 1.73421 0.00950 0.00000 0.05251 0.05203 1.78624 A22 2.02075 -0.00078 0.00000 -0.00072 -0.00093 2.01982 A23 1.94313 -0.00300 0.00000 -0.00213 0.00020 1.94334 A24 1.93307 0.00435 0.00000 0.01718 0.01562 1.94869 A25 1.89885 -0.00381 0.00000 0.01174 0.01120 1.91004 A26 1.88941 0.00356 0.00000 -0.01375 -0.01386 1.87555 A27 1.93786 -0.00261 0.00000 0.01941 0.01914 1.95701 A28 1.90290 0.00098 0.00000 0.00010 0.00025 1.90315 A29 1.99680 0.00000 0.00000 -0.01885 -0.01816 1.97864 A30 1.85939 -0.00256 0.00000 0.01149 0.01099 1.87038 A31 1.87420 0.00062 0.00000 0.00216 0.00211 1.87631 A32 2.06892 0.00067 0.00000 0.01513 0.01227 2.08119 A33 2.05192 0.00083 0.00000 0.00153 0.00229 2.05421 A34 2.15795 -0.00157 0.00000 -0.01168 -0.01099 2.14696 A35 2.12364 -0.00467 0.00000 -0.04425 -0.04543 2.07821 A36 2.12224 0.00268 0.00000 0.01742 0.01799 2.14024 A37 2.03730 0.00200 0.00000 0.02684 0.02738 2.06468 A38 2.09150 0.00022 0.00000 -0.01266 -0.01288 2.07862 A39 2.15596 -0.00153 0.00000 -0.00265 -0.00269 2.15326 A40 2.03323 0.00142 0.00000 0.01501 0.01530 2.04852 A41 2.84865 0.00630 0.00000 -0.02777 -0.02777 2.82088 D1 0.04162 -0.00187 0.00000 0.02151 0.02168 0.06330 D2 -3.08154 0.00201 0.00000 0.03384 0.03509 -3.04644 D3 1.45501 0.00257 0.00000 0.01645 0.01623 1.47124 D4 -0.10092 0.00341 0.00000 -0.01076 -0.01059 -0.11151 D5 2.95822 0.00364 0.00000 0.04017 0.04178 3.00000 D6 3.01706 -0.00152 0.00000 -0.02540 -0.02578 2.99128 D7 -0.20699 -0.00129 0.00000 0.02554 0.02659 -0.18040 D8 -1.62048 0.00085 0.00000 -0.03510 -0.03547 -1.65595 D9 1.43866 0.00108 0.00000 0.01583 0.01690 1.45556 D10 -2.63212 0.00311 0.00000 0.02935 0.02944 -2.60268 D11 -0.73003 -0.00132 0.00000 0.00594 0.00590 -0.72414 D12 1.62297 -0.00097 0.00000 -0.02226 -0.02231 1.60066 D13 0.02545 0.00030 0.00000 -0.02330 -0.02361 0.00184 D14 -3.06318 -0.00015 0.00000 -0.02264 -0.02270 -3.08588 D15 -0.09013 0.00169 0.00000 0.01686 0.01674 -0.07338 D16 3.04603 0.00046 0.00000 0.00680 0.00756 3.05359 D17 2.98607 0.00210 0.00000 0.01485 0.01439 3.00046 D18 -0.16095 0.00087 0.00000 0.00480 0.00521 -0.15574 D19 0.11243 -0.00270 0.00000 -0.00292 -0.00292 0.10951 D20 -2.93381 -0.00315 0.00000 -0.06738 -0.06545 -2.99927 D21 -3.02325 -0.00133 0.00000 0.00830 0.00786 -3.01540 D22 0.21369 -0.00179 0.00000 -0.05615 -0.05467 0.15902 D23 -0.82439 0.00228 0.00000 -0.03420 -0.03378 -0.85817 D24 1.21775 0.00132 0.00000 -0.03818 -0.03817 1.17958 D25 -3.03650 0.00235 0.00000 0.00802 0.00844 -3.02806 D26 2.44418 0.00071 0.00000 -0.14575 -0.14798 2.29620 D27 -1.79686 -0.00025 0.00000 -0.14973 -0.15236 -1.94923 D28 0.23208 0.00079 0.00000 -0.10353 -0.10576 0.12632 D29 0.22989 -0.00229 0.00000 -0.04993 -0.05067 0.17922 D30 -2.99040 -0.00048 0.00000 -0.05405 -0.05421 -3.04461 D31 -3.04499 -0.00075 0.00000 0.07363 0.06981 -2.97518 D32 0.01791 0.00105 0.00000 0.06951 0.06627 0.08418 D33 0.99355 -0.00115 0.00000 0.06814 0.06736 1.06091 D34 -3.08403 -0.00039 0.00000 0.04763 0.04731 -3.03672 D35 -1.02259 -0.00057 0.00000 0.06191 0.06171 -0.96088 D36 -0.91423 -0.00757 0.00000 0.04684 0.04617 -0.86806 D37 1.29137 -0.00681 0.00000 0.02633 0.02613 1.31750 D38 -2.93038 -0.00699 0.00000 0.04061 0.04053 -2.88985 D39 -3.02945 -0.00368 0.00000 0.02158 0.02071 -3.00875 D40 -0.82385 -0.00292 0.00000 0.00107 0.00066 -0.82319 D41 1.23759 -0.00310 0.00000 0.01535 0.01506 1.25265 D42 -2.31586 0.00165 0.00000 -0.19593 -0.19512 -2.51098 D43 -0.28746 -0.00162 0.00000 -0.25422 -0.25438 -0.54184 D44 1.84764 -0.00069 0.00000 -0.22608 -0.22672 1.62091 D45 -0.62764 -0.00300 0.00000 -0.05962 -0.05929 -0.68693 D46 2.61085 -0.00213 0.00000 -0.11378 -0.11404 2.49680 D47 -2.79847 -0.00235 0.00000 -0.06095 -0.06098 -2.85945 D48 0.44001 -0.00148 0.00000 -0.11510 -0.11573 0.32428 D49 1.41671 -0.00140 0.00000 -0.06041 -0.06032 1.35639 D50 -1.62799 -0.00053 0.00000 -0.11456 -0.11507 -1.74307 D51 0.04644 -0.00106 0.00000 -0.04954 -0.04992 -0.00348 D52 -3.09545 0.00067 0.00000 -0.03654 -0.03773 -3.13317 D53 3.08484 -0.00183 0.00000 0.00905 0.00878 3.09361 D54 -0.05705 -0.00011 0.00000 0.02205 0.02097 -0.03608 D55 0.18566 0.00287 0.00000 0.11069 0.10901 0.29466 D56 -2.88265 0.00132 0.00000 0.11521 0.11304 -2.76960 D57 -2.95566 0.00123 0.00000 0.09829 0.09735 -2.85831 D58 0.25923 -0.00033 0.00000 0.10281 0.10138 0.36060 Item Value Threshold Converged? Maximum Force 0.014449 0.000450 NO RMS Force 0.003266 0.000300 NO Maximum Displacement 0.701545 0.001800 NO RMS Displacement 0.199120 0.001200 NO Predicted change in Energy=-5.473409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572477 -0.583121 -0.703362 2 8 0 -2.552682 -1.898543 -0.210997 3 6 0 -3.039581 -1.880141 1.105834 4 6 0 -3.389339 -0.466950 1.462775 5 6 0 -3.024139 0.316772 0.417561 6 1 0 -3.864585 -0.226288 2.414237 7 1 0 -3.003603 1.404276 0.341625 8 8 0 -3.033588 -2.938482 1.706196 9 8 0 -2.282346 -0.395734 -1.867131 10 6 0 1.421204 -0.266164 0.087280 11 6 0 0.227224 0.389264 0.700810 12 6 0 0.275425 1.846138 0.258640 13 6 0 0.201133 1.864481 -1.234539 14 6 0 0.871733 0.923197 -1.942430 15 6 0 1.648044 -0.075279 -1.229857 16 1 0 -0.516054 2.460110 0.748397 17 1 0 -0.613417 -0.151128 0.219514 18 1 0 0.141054 0.298290 1.808085 19 1 0 2.086953 -0.894420 0.688750 20 1 0 -0.368620 2.674139 -1.706755 21 1 0 0.862068 0.889241 -3.040237 22 1 0 2.446086 -0.585209 -1.785407 23 1 0 1.272044 2.285138 0.547389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404688 0.000000 3 C 2.274563 1.404084 0.000000 4 C 2.317954 2.356048 1.498948 0.000000 5 C 1.506743 2.350527 2.302257 1.356490 0.000000 6 H 3.393567 3.377777 2.264460 1.090439 2.233379 7 H 2.286398 3.378954 3.372345 2.215233 1.090345 8 O 3.400929 2.233466 1.216780 2.508840 3.501049 9 O 1.213939 2.252620 3.408137 3.509812 2.505541 10 C 4.083512 4.306437 4.851905 5.007357 4.495551 11 C 3.279567 3.713937 3.998282 3.793840 3.264482 12 C 3.864880 4.716077 5.058869 4.497867 3.640238 13 C 3.737087 4.774043 5.477387 5.059898 3.940459 14 C 3.958140 4.763056 5.696403 5.628914 4.595120 15 C 4.283445 4.691319 5.539568 5.725287 4.969606 16 H 3.949397 4.905726 5.033263 4.163386 3.315696 17 H 2.208220 2.645666 3.108267 3.057971 2.463683 18 H 3.800987 4.019823 3.918565 3.628843 3.457216 19 H 4.872902 4.831566 5.237076 5.547218 5.259638 20 H 4.058760 5.283640 5.982154 5.388609 4.137835 21 H 4.407373 5.238021 6.331054 6.339624 5.233229 22 H 5.133887 5.402897 6.334719 6.679585 5.965735 23 H 4.956979 5.718992 6.020924 5.490029 4.727421 6 7 8 9 10 6 H 0.000000 7 H 2.774122 0.000000 8 O 2.923675 4.552197 0.000000 9 O 4.567528 2.939192 4.449562 0.000000 10 C 5.775456 4.736453 5.441264 4.189605 0.000000 11 C 4.478576 3.405512 4.766297 3.675389 1.493852 12 C 5.106979 3.309706 5.994795 4.010870 2.409148 13 C 5.849355 3.600891 6.494597 3.417076 2.788445 14 C 6.537169 4.524000 6.593677 3.419570 2.415827 15 C 6.609941 5.128008 6.223827 3.994593 1.350090 16 H 4.604826 2.732792 6.033254 4.256362 3.409196 17 H 3.923335 2.854327 3.979547 2.683141 2.042156 18 H 4.085064 3.641783 4.534911 4.456652 2.217784 19 H 6.232537 5.596273 5.606544 5.086451 1.095305 20 H 6.133256 3.570932 7.088851 3.621076 3.881677 21 H 7.303215 5.161944 7.235760 3.593699 3.380674 22 H 7.588834 6.179112 6.910573 4.732932 2.158501 23 H 6.014761 4.370288 6.867861 5.064649 2.596746 11 12 13 14 15 11 C 0.000000 12 C 1.523260 0.000000 13 C 2.433623 1.495139 0.000000 14 C 2.772579 2.460105 1.355296 0.000000 15 C 2.441722 2.791335 2.419967 1.451680 0.000000 16 H 2.200712 1.115017 2.191157 3.395380 3.876211 17 H 1.109209 2.186468 2.615424 2.834405 2.687124 18 H 1.114343 2.194236 3.422591 3.871792 3.411696 19 H 2.259775 3.313199 3.855761 3.421053 2.131827 20 H 3.372248 2.227815 1.096883 2.158661 3.442915 21 H 3.827328 3.484594 2.156031 1.098374 2.196710 22 H 3.471919 3.847252 3.368122 2.185986 1.097968 23 H 2.170145 1.126653 2.121102 2.866066 2.978514 16 17 18 19 20 16 H 0.000000 17 H 2.666038 0.000000 18 H 2.495636 1.815147 0.000000 19 H 4.246419 2.839835 2.542045 0.000000 20 H 2.468870 3.428203 4.273000 4.950040 0.000000 21 H 4.326731 3.726312 4.937136 4.311280 2.545315 22 H 4.946555 3.683570 4.359694 2.519134 4.307215 23 H 1.807848 3.098041 2.610759 3.285369 2.815007 21 22 23 21 H 0.000000 22 H 2.501543 0.000000 23 H 3.871391 3.880619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.088730 -1.047190 0.462941 2 8 0 -1.901873 -0.072372 1.064337 3 6 0 -2.738493 0.470046 0.075750 4 6 0 -2.434670 -0.206754 -1.226740 5 6 0 -1.388784 -1.043872 -1.013620 6 1 0 -3.023489 -0.000075 -2.120962 7 1 0 -0.802876 -1.616855 -1.732825 8 8 0 -3.471895 1.378673 0.417908 9 8 0 -0.358792 -1.709991 1.171132 10 6 0 1.960125 1.663020 0.277704 11 6 0 1.126542 1.024366 -0.784771 12 6 0 2.046717 0.051963 -1.511427 13 6 0 2.518287 -0.953006 -0.509879 14 6 0 2.827065 -0.543053 0.744482 15 6 0 2.695171 0.863272 1.079487 16 1 0 1.554788 -0.407031 -2.400580 17 1 0 0.358152 0.486916 -0.192259 18 1 0 0.626199 1.724225 -1.493019 19 1 0 1.964248 2.750390 0.409244 20 1 0 2.635748 -1.990710 -0.845329 21 1 0 3.185722 -1.231912 1.521183 22 1 0 3.267234 1.232855 1.940699 23 1 0 2.955370 0.608969 -1.876723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4110295 0.4879783 0.4714877 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0123677690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996309 0.085190 0.000655 0.010526 Ang= 9.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.773912519240E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9983 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 -0.005832157 0.007554400 0.009672991 2 8 0.000930146 -0.005113423 -0.007043526 3 6 -0.000685640 0.002189812 0.003861353 4 6 0.003304830 0.001541031 -0.009532730 5 6 -0.005586988 -0.006384932 0.006817808 6 1 0.002925951 0.001611543 0.000098045 7 1 -0.002322159 -0.000494488 -0.002597524 8 8 -0.002230338 -0.000834406 0.000338020 9 8 0.000490864 -0.002552038 -0.004093079 10 6 0.008275003 -0.006577801 -0.003289762 11 6 0.019595890 0.005109689 0.001231944 12 6 -0.002704567 -0.000378456 -0.005134291 13 6 0.005881290 -0.002913976 -0.005561579 14 6 -0.008281117 0.009879311 0.003791916 15 6 0.002847279 0.003158814 0.004605928 16 1 -0.002730089 -0.001278157 -0.001937872 17 1 -0.013351073 -0.000634329 0.002614504 18 1 0.004416285 -0.000992287 -0.000298450 19 1 -0.004257732 -0.002930310 0.003090095 20 1 0.000439197 -0.000577128 -0.000359436 21 1 -0.000022357 0.000514036 0.000139260 22 1 0.000275931 -0.001130081 0.000894318 23 1 -0.001378450 0.001233177 0.002692067 ------------------------------------------------------------------- Cartesian Forces: Max 0.019595890 RMS 0.004945702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018402981 RMS 0.003163152 Search for a saddle point. Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46662 0.00014 0.01060 0.01307 0.01752 Eigenvalues --- 0.01925 0.02319 0.02497 0.02799 0.02994 Eigenvalues --- 0.03732 0.04140 0.04255 0.05151 0.05232 Eigenvalues --- 0.06106 0.06753 0.07387 0.09134 0.10008 Eigenvalues --- 0.10844 0.11146 0.11609 0.12354 0.12737 Eigenvalues --- 0.14904 0.15436 0.15708 0.17725 0.20142 Eigenvalues --- 0.21321 0.21965 0.27797 0.29594 0.30798 Eigenvalues --- 0.31649 0.32783 0.33389 0.34839 0.35094 Eigenvalues --- 0.35626 0.35702 0.36324 0.36967 0.37644 Eigenvalues --- 0.38313 0.39011 0.41258 0.42678 0.44108 Eigenvalues --- 0.46205 0.50136 0.52351 0.55506 0.69729 Eigenvalues --- 0.74317 0.79870 0.85457 0.99177 1.19317 Eigenvalues --- 1.40497 4.79734 7.05484 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.49166 0.44889 0.38739 0.33206 -0.24302 A3 D9 R4 A6 A4 1 0.22873 -0.19106 0.11597 -0.11250 -0.10615 RFO step: Lambda0=1.373662237D-05 Lambda=-5.71126592D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.15036004 RMS(Int)= 0.00961024 Iteration 2 RMS(Cart)= 0.02642855 RMS(Int)= 0.00048007 Iteration 3 RMS(Cart)= 0.00030215 RMS(Int)= 0.00044882 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00044882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65448 0.00260 0.00000 -0.00489 -0.00492 2.64956 R2 2.84733 -0.00412 0.00000 -0.00975 -0.00964 2.83769 R3 2.29401 0.00365 0.00000 0.00371 0.00371 2.29772 R4 4.17293 0.00951 0.00000 0.22628 0.22628 4.39922 R5 2.65333 0.00352 0.00000 0.01614 0.01606 2.66940 R6 2.83260 -0.00102 0.00000 -0.00156 -0.00159 2.83101 R7 2.29938 0.00088 0.00000 -0.00026 -0.00026 2.29912 R8 2.56339 -0.00991 0.00000 -0.02340 -0.02337 2.54002 R9 2.06063 -0.00083 0.00000 -0.00293 -0.00293 2.05770 R10 2.06045 -0.00036 0.00000 0.00104 0.00104 2.06149 R11 2.82297 0.00216 0.00000 0.01082 0.01085 2.83382 R12 2.55130 -0.00158 0.00000 -0.00657 -0.00633 2.54497 R13 2.06983 0.00079 0.00000 -0.00055 -0.00055 2.06927 R14 2.87854 0.00210 0.00000 0.00081 0.00073 2.87927 R15 2.09610 0.01840 0.00000 0.03440 0.03440 2.13050 R16 2.10580 -0.00056 0.00000 -0.00322 -0.00322 2.10259 R17 2.82540 -0.00121 0.00000 0.00284 0.00257 2.82798 R18 2.10708 0.00038 0.00000 -0.00215 -0.00215 2.10493 R19 2.12907 -0.00005 0.00000 0.00155 0.00155 2.13061 R20 2.56114 -0.00916 0.00000 -0.02091 -0.02099 2.54015 R21 2.07281 -0.00050 0.00000 -0.00435 -0.00435 2.06845 R22 2.74328 0.00751 0.00000 0.01611 0.01629 2.75957 R23 2.07563 -0.00015 0.00000 0.00071 0.00071 2.07633 R24 2.07486 0.00027 0.00000 0.00360 0.00360 2.07846 A1 1.87838 0.00221 0.00000 0.01505 0.01464 1.89302 A2 2.06828 -0.00373 0.00000 -0.02622 -0.02661 2.04167 A3 1.59500 0.00092 0.00000 0.00868 0.00886 1.60387 A4 2.33594 0.00143 0.00000 0.01311 0.01232 2.34827 A5 1.40827 0.00269 0.00000 -0.02443 -0.02424 1.38403 A6 1.72989 -0.00049 0.00000 -0.02685 -0.02648 1.70341 A7 1.88765 -0.00452 0.00000 -0.02002 -0.02033 1.86732 A8 1.89294 -0.00099 0.00000 0.00134 0.00111 1.89405 A9 2.03715 0.00122 0.00000 0.00129 0.00137 2.03852 A10 2.35136 -0.00020 0.00000 -0.00237 -0.00225 2.34912 A11 1.87381 0.00307 0.00000 0.00596 0.00568 1.87949 A12 2.11478 -0.00002 0.00000 0.01588 0.01576 2.13054 A13 2.29448 -0.00306 0.00000 -0.02136 -0.02145 2.27303 A14 1.88480 0.00058 0.00000 -0.00438 -0.00443 1.88037 A15 2.13913 -0.00200 0.00000 -0.03353 -0.03354 2.10559 A16 2.25879 0.00142 0.00000 0.03739 0.03730 2.29608 A17 2.06342 -0.00368 0.00000 -0.05268 -0.05303 2.01038 A18 2.10824 -0.00272 0.00000 -0.05584 -0.05566 2.05258 A19 2.11146 0.00641 0.00000 0.10845 0.10861 2.22007 A20 1.84951 0.00175 0.00000 0.03496 0.03448 1.88399 A21 1.78624 0.00590 0.00000 -0.00702 -0.00689 1.77935 A22 2.01982 -0.00381 0.00000 0.00115 0.00095 2.02077 A23 1.94334 -0.00418 0.00000 -0.02730 -0.02667 1.91666 A24 1.94869 0.00249 0.00000 0.00989 0.00901 1.95770 A25 1.91004 -0.00211 0.00000 -0.01388 -0.01398 1.89606 A26 1.87555 0.00249 0.00000 -0.00507 -0.00441 1.87114 A27 1.95701 -0.00127 0.00000 0.02843 0.02835 1.98535 A28 1.90315 -0.00048 0.00000 -0.01865 -0.01892 1.88423 A29 1.97864 -0.00005 0.00000 -0.00850 -0.00850 1.97014 A30 1.87038 -0.00123 0.00000 0.00074 0.00008 1.87046 A31 1.87631 0.00048 0.00000 0.00116 0.00137 1.87768 A32 2.08119 -0.00201 0.00000 -0.02736 -0.02824 2.05295 A33 2.05421 0.00164 0.00000 0.01743 0.01718 2.07140 A34 2.14696 0.00038 0.00000 0.01206 0.01180 2.15876 A35 2.07821 0.00263 0.00000 0.00738 0.00736 2.08556 A36 2.14024 -0.00175 0.00000 0.00373 0.00369 2.14392 A37 2.06468 -0.00087 0.00000 -0.01094 -0.01100 2.05368 A38 2.07862 0.00135 0.00000 0.03293 0.03190 2.11052 A39 2.15326 -0.00211 0.00000 -0.04941 -0.05034 2.10293 A40 2.04852 0.00083 0.00000 0.02214 0.02122 2.06974 A41 2.82088 0.00462 0.00000 -0.00865 -0.00865 2.81223 D1 0.06330 -0.00192 0.00000 0.04712 0.04695 0.11025 D2 -3.04644 0.00060 0.00000 -0.00554 -0.00473 -3.05117 D3 1.47124 0.00114 0.00000 0.02382 0.02392 1.49516 D4 -0.11151 0.00264 0.00000 -0.03180 -0.03208 -0.14359 D5 3.00000 0.00227 0.00000 -0.04793 -0.04772 2.95228 D6 2.99128 -0.00056 0.00000 0.03133 0.03152 3.02280 D7 -0.18040 -0.00093 0.00000 0.01520 0.01588 -0.16451 D8 -1.65595 0.00118 0.00000 -0.03057 -0.03082 -1.68677 D9 1.45556 0.00081 0.00000 -0.04670 -0.04646 1.40910 D10 -2.60268 -0.00182 0.00000 -0.02082 -0.02073 -2.62341 D11 -0.72414 0.00020 0.00000 -0.00634 -0.00675 -0.73089 D12 1.60066 0.00186 0.00000 0.00735 0.00768 1.60834 D13 0.00184 0.00036 0.00000 -0.04560 -0.04516 -0.04332 D14 -3.08588 -0.00015 0.00000 -0.04949 -0.04895 -3.13482 D15 -0.07338 0.00132 0.00000 0.02570 0.02582 -0.04757 D16 3.05359 0.00065 0.00000 0.05521 0.05582 3.10941 D17 3.00046 0.00200 0.00000 0.03079 0.03076 3.03122 D18 -0.15574 0.00134 0.00000 0.06030 0.06076 -0.09499 D19 0.10951 -0.00232 0.00000 0.00302 0.00288 0.11238 D20 -2.99927 -0.00184 0.00000 0.02233 0.02263 -2.97664 D21 -3.01540 -0.00160 0.00000 -0.03116 -0.03089 -3.04629 D22 0.15902 -0.00112 0.00000 -0.01184 -0.01114 0.14788 D23 -0.85817 0.00433 0.00000 0.05221 0.05149 -0.80668 D24 1.17958 0.00290 0.00000 0.03248 0.03211 1.21169 D25 -3.02806 0.00231 0.00000 0.01136 0.01096 -3.01710 D26 2.29620 0.00334 0.00000 0.05666 0.05602 2.35223 D27 -1.94923 0.00192 0.00000 0.03693 0.03663 -1.91259 D28 0.12632 0.00132 0.00000 0.01581 0.01549 0.14180 D29 0.17922 -0.00178 0.00000 -0.09235 -0.09161 0.08761 D30 -3.04461 -0.00068 0.00000 -0.00759 -0.00800 -3.05261 D31 -2.97518 -0.00087 0.00000 -0.09807 -0.09807 -3.07324 D32 0.08418 0.00023 0.00000 -0.01331 -0.01445 0.06973 D33 1.06091 -0.00025 0.00000 0.03109 0.03025 1.09116 D34 -3.03672 0.00062 0.00000 0.03574 0.03544 -3.00128 D35 -0.96088 0.00012 0.00000 0.04257 0.04201 -0.91887 D36 -0.86806 -0.00615 0.00000 0.03327 0.03295 -0.83511 D37 1.31750 -0.00527 0.00000 0.03793 0.03815 1.35564 D38 -2.88985 -0.00578 0.00000 0.04475 0.04472 -2.84514 D39 -3.00875 -0.00218 0.00000 0.06384 0.06346 -2.94529 D40 -0.82319 -0.00131 0.00000 0.06849 0.06865 -0.75454 D41 1.25265 -0.00182 0.00000 0.07532 0.07522 1.32786 D42 -2.51098 -0.00228 0.00000 -0.24684 -0.24673 -2.75771 D43 -0.54184 0.00109 0.00000 -0.22136 -0.22151 -0.76335 D44 1.62091 -0.00011 0.00000 -0.23736 -0.23732 1.38360 D45 -0.68693 0.00049 0.00000 -0.01904 -0.01896 -0.70589 D46 2.49680 0.00046 0.00000 -0.07415 -0.07371 2.42309 D47 -2.85945 0.00031 0.00000 -0.04601 -0.04628 -2.90573 D48 0.32428 0.00028 0.00000 -0.10111 -0.10104 0.22324 D49 1.35639 0.00056 0.00000 -0.04296 -0.04308 1.31331 D50 -1.74307 0.00053 0.00000 -0.09807 -0.09784 -1.84090 D51 -0.00348 0.00076 0.00000 -0.00336 -0.00242 -0.00591 D52 -3.13317 0.00025 0.00000 -0.02093 -0.02026 3.12975 D53 3.09361 0.00081 0.00000 0.05489 0.05537 -3.13420 D54 -0.03608 0.00030 0.00000 0.03732 0.03754 0.00147 D55 0.29466 0.00000 0.00000 0.06454 0.06610 0.36076 D56 -2.76960 -0.00089 0.00000 -0.01173 -0.01258 -2.78218 D57 -2.85831 0.00048 0.00000 0.08144 0.08311 -2.77520 D58 0.36060 -0.00041 0.00000 0.00517 0.00443 0.36504 Item Value Threshold Converged? Maximum Force 0.018403 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.538168 0.001800 NO RMS Displacement 0.173771 0.001200 NO Predicted change in Energy=-3.898507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728986 -0.455975 -0.667685 2 8 0 -2.620227 -1.821216 -0.367468 3 6 0 -3.040040 -1.984126 0.971417 4 6 0 -3.367662 -0.635245 1.534893 5 6 0 -3.092172 0.279988 0.589844 6 1 0 -3.743672 -0.508006 2.548849 7 1 0 -3.056216 1.369677 0.626411 8 8 0 -3.009472 -3.113729 1.422284 9 8 0 -2.502744 -0.123804 -1.815246 10 6 0 1.425892 -0.252160 0.179781 11 6 0 0.246969 0.520445 0.691646 12 6 0 0.344921 1.940728 0.148784 13 6 0 0.263377 1.851193 -1.342809 14 6 0 0.921804 0.845118 -1.943749 15 6 0 1.684074 -0.100692 -1.133274 16 1 0 -0.406271 2.639587 0.582418 17 1 0 -0.614746 -0.017186 0.202300 18 1 0 0.097792 0.501724 1.794083 19 1 0 1.967906 -0.882244 0.892710 20 1 0 -0.333319 2.593825 -1.881840 21 1 0 0.911362 0.692110 -3.031742 22 1 0 2.475758 -0.690593 -1.618019 23 1 0 1.368209 2.340168 0.402791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402084 0.000000 3 C 2.262444 1.412585 0.000000 4 C 2.300303 2.363084 1.498106 0.000000 5 C 1.501640 2.356742 2.296634 1.344122 0.000000 6 H 3.373187 3.389920 2.272074 1.088889 2.209772 7 H 2.261586 3.370412 3.371540 2.223072 1.090895 8 O 3.392683 2.241721 1.216642 2.506764 3.495298 9 O 1.215903 2.234070 3.393372 3.497583 2.508970 10 C 4.245321 4.374071 4.854991 4.996123 4.567738 11 C 3.414306 3.850443 4.141929 3.887448 3.349335 12 C 3.982425 4.817763 5.247777 4.726543 3.842682 13 C 3.838366 4.770015 5.565777 5.258136 4.178940 14 C 4.080374 4.705315 5.674419 5.717688 4.780217 15 C 4.451752 4.698262 5.504026 5.738023 5.091815 16 H 4.066972 5.069777 5.335426 4.516809 3.575168 17 H 2.327965 2.757011 3.215967 3.120312 2.525102 18 H 3.868871 4.178035 4.086835 3.656399 3.416903 19 H 4.967628 4.849812 5.128339 5.379749 5.200663 20 H 4.063825 5.197678 6.035317 5.595373 4.367417 21 H 4.489878 5.087955 6.229053 6.397350 5.414242 22 H 5.295992 5.367611 6.229160 6.639991 6.067827 23 H 5.074578 5.815328 6.201251 5.706419 4.916740 6 7 8 9 10 6 H 0.000000 7 H 2.773817 0.000000 8 O 2.932233 4.553738 0.000000 9 O 4.553333 2.915220 4.435992 0.000000 10 C 5.692305 4.787393 5.422623 4.408037 0.000000 11 C 4.520192 3.411230 4.934112 3.776306 1.499594 12 C 5.336029 3.481661 6.198491 4.028511 2.445040 13 C 6.063602 3.889651 6.558028 3.431506 2.844963 14 C 6.616726 4.765033 6.515948 3.561300 2.442848 15 C 6.571481 5.265818 6.135034 4.242059 1.346743 16 H 4.991236 2.938846 6.370453 4.216672 3.446903 17 H 3.941748 2.839725 4.100201 2.765212 2.054245 18 H 4.043028 3.473409 4.781718 4.492363 2.222197 19 H 5.958605 5.512156 5.480352 5.281569 1.095012 20 H 6.393972 3.899235 7.117247 3.477980 3.929980 21 H 7.365638 5.439013 7.049517 3.715064 3.386778 22 H 7.488487 6.315450 6.723301 5.014542 2.127563 23 H 6.232896 4.535130 7.067421 5.096580 2.602542 11 12 13 14 15 11 C 0.000000 12 C 1.523646 0.000000 13 C 2.431084 1.496501 0.000000 14 C 2.739730 2.431429 1.344188 0.000000 15 C 2.404457 2.757608 2.423250 1.460302 0.000000 16 H 2.220229 1.113882 2.185519 3.371265 3.849971 17 H 1.127413 2.181113 2.578625 2.776704 2.659945 18 H 1.112642 2.199730 3.418856 3.842955 3.383580 19 H 2.229257 3.340161 3.921051 3.481897 2.189976 20 H 3.355364 2.238298 1.094579 2.153403 3.448283 21 H 3.786093 3.463473 2.148453 1.098749 2.197680 22 H 3.430548 3.819150 3.380983 2.208909 1.099874 23 H 2.156851 1.127471 2.122940 2.817925 2.901219 16 17 18 19 20 16 H 0.000000 17 H 2.691913 0.000000 18 H 2.508519 1.819547 0.000000 19 H 4.258672 2.809819 2.495028 0.000000 20 H 2.465763 3.352644 4.251488 5.007676 0.000000 21 H 4.311726 3.645701 4.897625 4.358463 2.547161 22 H 4.923221 3.649418 4.326520 2.568735 4.329886 23 H 1.808507 3.086977 2.632399 3.314151 2.859909 21 22 23 21 H 0.000000 22 H 2.521470 0.000000 23 H 3.836773 3.807341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.191898 -1.084157 0.418259 2 8 0 -1.896885 -0.055735 1.059495 3 6 0 -2.739160 0.533660 0.090690 4 6 0 -2.490670 -0.135601 -1.226377 5 6 0 -1.504257 -1.031368 -1.049586 6 1 0 -3.047029 0.129974 -2.123937 7 1 0 -0.930746 -1.626236 -1.761814 8 8 0 -3.434010 1.461726 0.459601 9 8 0 -0.478492 -1.780921 1.113955 10 6 0 1.966321 1.728435 0.047139 11 6 0 1.256237 0.862807 -0.950484 12 6 0 2.231346 -0.209950 -1.419369 13 6 0 2.592155 -1.033644 -0.223182 14 6 0 2.795035 -0.389424 0.938998 15 6 0 2.665348 1.064304 0.987355 16 1 0 1.850358 -0.822524 -2.268094 17 1 0 0.447499 0.394801 -0.319632 18 1 0 0.778750 1.397107 -1.801660 19 1 0 1.852561 2.813146 -0.050394 20 1 0 2.664657 -2.119990 -0.335870 21 1 0 3.052651 -0.909966 1.871692 22 1 0 3.150503 1.608865 1.810642 23 1 0 3.173150 0.303898 -1.766004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3692341 0.4788364 0.4562386 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5277663085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999236 0.037727 0.007915 0.006400 Ang= 4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.785073128344E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9983 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 0.006366266 0.005249637 -0.000256884 2 8 -0.005808379 -0.004694448 0.004176354 3 6 0.000929826 -0.002813578 0.000514691 4 6 0.000710981 -0.003578853 0.003178622 5 6 -0.001334399 0.003736691 -0.007503162 6 1 0.001415754 -0.000561329 0.001730746 7 1 -0.004117171 -0.000144036 0.000181953 8 8 -0.001568452 0.000056505 -0.000280056 9 8 -0.001899814 0.001169049 -0.002903377 10 6 -0.006695913 0.009917264 0.002111969 11 6 0.003113832 -0.001328946 -0.000381531 12 6 0.002244022 -0.000683769 -0.003862926 13 6 -0.000214232 0.000331303 0.003651547 14 6 0.004662911 -0.004157089 -0.000509661 15 6 0.007604205 -0.007320718 -0.001037140 16 1 -0.003235912 -0.003030513 -0.000104314 17 1 -0.007474228 0.003689430 0.005893117 18 1 0.005002657 -0.000091716 0.000601543 19 1 0.000365769 -0.002251351 -0.004460812 20 1 0.000953468 0.001432020 -0.000415662 21 1 0.000784278 0.000275121 0.000031421 22 1 -0.000084468 0.001978172 -0.002770141 23 1 -0.001721003 0.002821157 0.002413703 ------------------------------------------------------------------- Cartesian Forces: Max 0.009917264 RMS 0.003480011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007819509 RMS 0.002543269 Search for a saddle point. Step number 16 out of a maximum of 133 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 --- -0.46640 0.00147 0.01114 0.01305 0.01781 Eigenvalues --- 0.02146 0.02342 0.02522 0.02856 0.03122 Eigenvalues --- 0.03841 0.04156 0.04306 0.05116 0.05272 Eigenvalues --- 0.06133 0.06782 0.07404 0.09163 0.09983 Eigenvalues --- 0.10855 0.11175 0.11609 0.12374 0.12775 Eigenvalues --- 0.15336 0.15432 0.15758 0.17760 0.20125 Eigenvalues --- 0.21349 0.22142 0.27780 0.29596 0.30782 Eigenvalues --- 0.31635 0.32776 0.33383 0.34824 0.35099 Eigenvalues --- 0.35630 0.35703 0.36367 0.36974 0.37634 Eigenvalues --- 0.38291 0.39013 0.41245 0.42787 0.44145 Eigenvalues --- 0.46209 0.50181 0.52433 0.55494 0.69846 Eigenvalues --- 0.74396 0.79854 0.85448 0.99185 1.19319 Eigenvalues --- 1.40541 4.79837 7.05692 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.48735 0.44909 0.39162 0.33186 -0.24217 A3 D9 R4 A6 A4 1 0.22869 -0.19113 0.11447 -0.11232 -0.10864 RFO step: Lambda0=1.926995759D-06 Lambda=-3.18621427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08971235 RMS(Int)= 0.00221223 Iteration 2 RMS(Cart)= 0.00301577 RMS(Int)= 0.00035872 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00035871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64956 0.00681 0.00000 0.00218 0.00218 2.65174 R2 2.83769 -0.00065 0.00000 0.00320 0.00322 2.84091 R3 2.29772 0.00271 0.00000 -0.00007 -0.00007 2.29766 R4 4.39922 0.00555 0.00000 0.10159 0.10159 4.50080 R5 2.66940 -0.00077 0.00000 -0.00208 -0.00208 2.66732 R6 2.83101 0.00001 0.00000 0.00181 0.00180 2.83281 R7 2.29912 -0.00020 0.00000 -0.00042 -0.00042 2.29870 R8 2.54002 0.00740 0.00000 0.00964 0.00963 2.54965 R9 2.05770 0.00106 0.00000 0.00164 0.00164 2.05934 R10 2.06149 -0.00027 0.00000 -0.00050 -0.00050 2.06100 R11 2.83382 0.00175 0.00000 -0.00187 -0.00180 2.83202 R12 2.54497 0.00197 0.00000 0.00369 0.00395 2.54893 R13 2.06927 -0.00143 0.00000 -0.00095 -0.00095 2.06833 R14 2.87927 -0.00154 0.00000 0.00616 0.00644 2.88572 R15 2.13050 0.00671 0.00000 -0.01089 -0.01089 2.11961 R16 2.10259 -0.00007 0.00000 -0.00130 -0.00130 2.10129 R17 2.82798 -0.00025 0.00000 -0.00319 -0.00362 2.82436 R18 2.10493 0.00024 0.00000 -0.00149 -0.00149 2.10345 R19 2.13061 -0.00002 0.00000 -0.00115 -0.00115 2.12946 R20 2.54015 0.00623 0.00000 0.00865 0.00834 2.54849 R21 2.06845 0.00066 0.00000 0.00203 0.00203 2.07048 R22 2.75957 -0.00224 0.00000 -0.00205 -0.00193 2.75764 R23 2.07633 -0.00008 0.00000 0.00045 0.00045 2.07678 R24 2.07846 0.00010 0.00000 -0.00419 -0.00419 2.07427 A1 1.89302 -0.00225 0.00000 -0.00907 -0.00909 1.88392 A2 2.04167 0.00176 0.00000 0.01134 0.01122 2.05289 A3 1.60387 0.00139 0.00000 0.02024 0.02036 1.62423 A4 2.34827 0.00059 0.00000 -0.00184 -0.00190 2.34637 A5 1.38403 0.00239 0.00000 -0.00355 -0.00349 1.38054 A6 1.70341 0.00011 0.00000 0.00242 0.00235 1.70576 A7 1.86732 0.00314 0.00000 0.00884 0.00882 1.87614 A8 1.89405 -0.00152 0.00000 0.00041 0.00035 1.89440 A9 2.03852 0.00101 0.00000 0.00220 0.00217 2.04069 A10 2.34912 0.00055 0.00000 -0.00170 -0.00174 2.34737 A11 1.87949 0.00138 0.00000 -0.00567 -0.00570 1.87379 A12 2.13054 -0.00153 0.00000 -0.00005 -0.00003 2.13051 A13 2.27303 0.00017 0.00000 0.00567 0.00569 2.27872 A14 1.88037 -0.00020 0.00000 0.00825 0.00812 1.88849 A15 2.10559 0.00142 0.00000 0.01729 0.01714 2.12273 A16 2.29608 -0.00123 0.00000 -0.02410 -0.02428 2.27180 A17 2.01038 0.00715 0.00000 0.03446 0.03457 2.04496 A18 2.05258 0.00067 0.00000 0.03046 0.03009 2.08267 A19 2.22007 -0.00782 0.00000 -0.06433 -0.06464 2.15542 A20 1.88399 -0.00346 0.00000 -0.01539 -0.01579 1.86821 A21 1.77935 0.00555 0.00000 0.00448 0.00439 1.78374 A22 2.02077 -0.00058 0.00000 -0.00426 -0.00432 2.01645 A23 1.91666 -0.00083 0.00000 -0.00142 -0.00084 1.91583 A24 1.95770 0.00206 0.00000 -0.00797 -0.00847 1.94924 A25 1.89606 -0.00252 0.00000 0.02606 0.02603 1.92210 A26 1.87114 0.00124 0.00000 -0.00894 -0.00855 1.86259 A27 1.98535 -0.00407 0.00000 -0.01645 -0.01645 1.96890 A28 1.88423 0.00210 0.00000 0.01069 0.01055 1.89477 A29 1.97014 0.00319 0.00000 0.01453 0.01439 1.98453 A30 1.87046 -0.00264 0.00000 0.00754 0.00730 1.87776 A31 1.87768 0.00018 0.00000 -0.00578 -0.00576 1.87192 A32 2.05295 0.00061 0.00000 0.00314 0.00275 2.05570 A33 2.07140 -0.00035 0.00000 -0.00019 -0.00002 2.07138 A34 2.15876 -0.00024 0.00000 -0.00307 -0.00290 2.15587 A35 2.08556 0.00030 0.00000 0.01383 0.01395 2.09951 A36 2.14392 0.00010 0.00000 -0.01040 -0.01052 2.13340 A37 2.05368 -0.00040 0.00000 -0.00351 -0.00362 2.05006 A38 2.11052 -0.00492 0.00000 -0.03407 -0.03416 2.07635 A39 2.10293 0.00590 0.00000 0.05394 0.05317 2.15610 A40 2.06974 -0.00099 0.00000 -0.01981 -0.02042 2.04932 A41 2.81223 0.00278 0.00000 -0.00929 -0.00929 2.80294 D1 0.11025 -0.00273 0.00000 -0.00733 -0.00726 0.10299 D2 -3.05117 0.00137 0.00000 0.01058 0.01087 -3.04030 D3 1.49516 0.00032 0.00000 -0.00406 -0.00413 1.49103 D4 -0.14359 0.00402 0.00000 0.01894 0.01893 -0.12466 D5 2.95228 0.00363 0.00000 0.04683 0.04723 2.99952 D6 3.02280 -0.00111 0.00000 -0.00364 -0.00375 3.01904 D7 -0.16451 -0.00151 0.00000 0.02425 0.02455 -0.13996 D8 -1.68677 0.00127 0.00000 -0.00337 -0.00350 -1.69027 D9 1.40910 0.00088 0.00000 0.02452 0.02480 1.43390 D10 -2.62341 0.00153 0.00000 0.01942 0.01947 -2.60394 D11 -0.73089 -0.00109 0.00000 0.00647 0.00647 -0.72442 D12 1.60834 -0.00050 0.00000 0.00426 0.00421 1.61255 D13 -0.04332 0.00105 0.00000 -0.00589 -0.00597 -0.04929 D14 -3.13482 0.00044 0.00000 -0.02112 -0.02119 3.12717 D15 -0.04757 0.00135 0.00000 0.01801 0.01798 -0.02959 D16 3.10941 -0.00002 0.00000 0.02050 0.02061 3.13002 D17 3.03122 0.00212 0.00000 0.03729 0.03719 3.06842 D18 -0.09499 0.00075 0.00000 0.03978 0.03982 -0.05517 D19 0.11238 -0.00281 0.00000 -0.02124 -0.02130 0.09109 D20 -2.97664 -0.00246 0.00000 -0.05498 -0.05446 -3.03110 D21 -3.04629 -0.00131 0.00000 -0.02409 -0.02431 -3.07060 D22 0.14788 -0.00096 0.00000 -0.05783 -0.05748 0.09040 D23 -0.80668 0.00116 0.00000 -0.01137 -0.01161 -0.81829 D24 1.21169 0.00144 0.00000 -0.01690 -0.01668 1.19501 D25 -3.01710 0.00175 0.00000 0.01560 0.01580 -3.00130 D26 2.35223 0.00104 0.00000 -0.04460 -0.04586 2.30636 D27 -1.91259 0.00132 0.00000 -0.05013 -0.05093 -1.96352 D28 0.14180 0.00162 0.00000 -0.01763 -0.01845 0.12335 D29 0.08761 0.00000 0.00000 0.02049 0.02078 0.10839 D30 -3.05261 -0.00095 0.00000 -0.03876 -0.03930 -3.09191 D31 -3.07324 0.00026 0.00000 0.05871 0.05775 -3.01550 D32 0.06973 -0.00069 0.00000 -0.00054 -0.00234 0.06739 D33 1.09116 -0.00253 0.00000 0.00039 0.00016 1.09133 D34 -3.00128 -0.00028 0.00000 0.00095 0.00104 -3.00023 D35 -0.91887 -0.00113 0.00000 -0.00915 -0.00918 -0.92805 D36 -0.83511 -0.00686 0.00000 0.00361 0.00335 -0.83176 D37 1.35564 -0.00461 0.00000 0.00418 0.00423 1.35987 D38 -2.84514 -0.00546 0.00000 -0.00593 -0.00600 -2.85113 D39 -2.94529 -0.00446 0.00000 -0.02315 -0.02345 -2.96874 D40 -0.75454 -0.00222 0.00000 -0.02258 -0.02257 -0.77711 D41 1.32786 -0.00306 0.00000 -0.03269 -0.03279 1.29507 D42 -2.75771 0.00046 0.00000 -0.11079 -0.11059 -2.86830 D43 -0.76335 -0.00106 0.00000 -0.12660 -0.12667 -0.89001 D44 1.38360 -0.00067 0.00000 -0.12047 -0.12060 1.26299 D45 -0.70589 -0.00210 0.00000 -0.02500 -0.02480 -0.73069 D46 2.42309 -0.00075 0.00000 -0.03515 -0.03505 2.38803 D47 -2.90573 0.00001 0.00000 -0.00718 -0.00709 -2.91283 D48 0.22324 0.00135 0.00000 -0.01733 -0.01735 0.20589 D49 1.31331 -0.00035 0.00000 -0.01332 -0.01325 1.30006 D50 -1.84090 0.00099 0.00000 -0.02348 -0.02350 -1.86441 D51 -0.00591 0.00071 0.00000 0.02704 0.02715 0.02124 D52 3.12975 0.00079 0.00000 0.01091 0.01068 3.14043 D53 -3.13420 -0.00070 0.00000 0.03772 0.03791 -3.09628 D54 0.00147 -0.00063 0.00000 0.02159 0.02144 0.02291 D55 0.36076 -0.00104 0.00000 -0.02753 -0.02726 0.33351 D56 -2.78218 -0.00010 0.00000 0.03067 0.02922 -2.75297 D57 -2.77520 -0.00111 0.00000 -0.01220 -0.01153 -2.78673 D58 0.36504 -0.00017 0.00000 0.04601 0.04494 0.40998 Item Value Threshold Converged? Maximum Force 0.007820 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.303193 0.001800 NO RMS Displacement 0.089295 0.001200 NO Predicted change in Energy=-1.761447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811841 -0.398492 -0.641285 2 8 0 -2.697040 -1.779702 -0.421827 3 6 0 -3.065580 -2.028579 0.917773 4 6 0 -3.362070 -0.717817 1.581984 5 6 0 -3.136113 0.253962 0.673703 6 1 0 -3.679789 -0.655244 2.622516 7 1 0 -3.145924 1.338665 0.786854 8 8 0 -3.041978 -3.186579 1.289466 9 8 0 -2.640458 0.008467 -1.774133 10 6 0 1.410054 -0.221349 0.210662 11 6 0 0.232357 0.576235 0.682694 12 6 0 0.376066 1.977809 0.093765 13 6 0 0.321668 1.827418 -1.392240 14 6 0 0.992747 0.796314 -1.944696 15 6 0 1.719385 -0.146072 -1.100064 16 1 0 -0.372805 2.694892 0.498692 17 1 0 -0.625449 0.044987 0.192753 18 1 0 0.084612 0.606679 1.784369 19 1 0 1.979915 -0.814549 0.932692 20 1 0 -0.274261 2.541361 -1.971557 21 1 0 1.001608 0.616240 -3.028794 22 1 0 2.530755 -0.720360 -1.565593 23 1 0 1.396680 2.375302 0.358643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403240 0.000000 3 C 2.269852 1.411484 0.000000 4 C 2.312498 2.363287 1.499060 0.000000 5 C 1.503343 2.351332 2.296637 1.349217 0.000000 6 H 3.386983 3.390903 2.273643 1.089756 2.218133 7 H 2.273523 3.374407 3.370746 2.215416 1.090633 8 O 3.399145 2.242054 1.216420 2.506554 3.496477 9 O 1.215867 2.242651 3.402446 3.508808 2.509550 10 C 4.310636 4.438099 4.878255 4.990007 4.594340 11 C 3.459790 3.918134 4.209121 3.924691 3.383863 12 C 4.043495 4.881466 5.345564 4.843022 3.955171 13 C 3.916310 4.802667 5.628349 5.375329 4.324364 14 C 4.195394 4.750739 5.713472 5.804697 4.919110 15 C 4.561381 4.757474 5.523711 5.774206 5.184798 16 H 4.100911 5.125565 5.453241 4.664312 3.691156 17 H 2.381722 2.828195 3.283225 3.162425 2.564842 18 H 3.909425 4.277816 4.197533 3.697955 3.425063 19 H 5.060773 4.963884 5.189519 5.382169 5.232832 20 H 4.105078 5.190675 6.084738 5.725772 4.518826 21 H 4.612187 5.120235 6.253996 6.486961 5.564212 22 H 5.431508 5.455296 6.260791 6.680767 6.170668 23 H 5.138622 5.884873 6.294327 5.806001 5.014534 6 7 8 9 10 6 H 0.000000 7 H 2.762307 0.000000 8 O 2.931123 4.554257 0.000000 9 O 4.566316 2.929774 4.444679 0.000000 10 C 5.649054 4.850008 5.456830 4.516511 0.000000 11 C 4.536997 3.464813 5.024759 3.822489 1.498641 12 C 5.456878 3.645997 6.307426 4.057927 2.432919 13 C 6.188177 4.124503 6.606498 3.496943 2.819810 14 C 6.693209 4.988398 6.527040 3.721555 2.419784 15 C 6.577837 5.425508 6.133931 4.414349 1.348835 16 H 5.164318 3.100416 6.507035 4.186271 3.430162 17 H 3.965232 2.894711 4.181556 2.816067 2.052931 18 H 4.057790 3.459365 4.940577 4.521814 2.217877 19 H 5.908734 5.561639 5.565359 5.417758 1.094511 20 H 6.551444 4.159538 7.148693 3.471803 3.902764 21 H 7.447782 5.681821 7.032736 3.899770 3.370825 22 H 7.491019 6.480608 6.729707 5.226483 2.158719 23 H 6.330866 4.679021 7.176533 5.142871 2.600899 11 12 13 14 15 11 C 0.000000 12 C 1.527056 0.000000 13 C 2.424621 1.494587 0.000000 14 C 2.744049 2.435478 1.348603 0.000000 15 C 2.431297 2.782194 2.435907 1.459280 0.000000 16 H 2.211060 1.113096 2.193270 3.382230 3.873546 17 H 1.121649 2.179136 2.566377 2.784195 2.684423 18 H 1.111955 2.196152 3.411341 3.842733 3.399863 19 H 2.247385 3.327671 3.890383 3.442200 2.155651 20 H 3.341172 2.237425 1.095652 2.156669 3.457805 21 H 3.790579 3.463459 2.146527 1.098987 2.194612 22 H 3.466784 3.830962 3.376580 2.193055 1.097655 23 H 2.167325 1.126860 2.126363 2.821655 2.930749 16 17 18 19 20 16 H 0.000000 17 H 2.679445 0.000000 18 H 2.494560 1.831100 0.000000 19 H 4.247331 2.841520 2.517422 0.000000 20 H 2.476977 3.322567 4.240138 4.977760 0.000000 21 H 4.318908 3.654040 4.899746 4.324073 2.540016 22 H 4.935168 3.693124 4.355100 2.560024 4.321082 23 H 1.803560 3.089804 2.623403 3.293151 2.872186 21 22 23 21 H 0.000000 22 H 2.503148 0.000000 23 H 3.837331 3.817320 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.245440 -1.097896 0.403113 2 8 0 -1.919554 -0.054140 1.055206 3 6 0 -2.748736 0.576008 0.102496 4 6 0 -2.524509 -0.074654 -1.229248 5 6 0 -1.574445 -1.017872 -1.061603 6 1 0 -3.064219 0.236431 -2.123400 7 1 0 -1.066645 -1.643290 -1.796770 8 8 0 -3.429366 1.505272 0.493505 9 8 0 -0.557808 -1.835827 1.082048 10 6 0 1.993523 1.705130 -0.080367 11 6 0 1.304602 0.759663 -1.017067 12 6 0 2.309522 -0.335773 -1.366427 13 6 0 2.639278 -1.039727 -0.089908 14 6 0 2.825305 -0.286698 1.013302 15 6 0 2.678162 1.163672 0.947956 16 1 0 1.946165 -1.014171 -2.170623 17 1 0 0.491327 0.336366 -0.370923 18 1 0 0.867260 1.221978 -1.928901 19 1 0 1.934028 2.782145 -0.265982 20 1 0 2.695747 -2.133920 -0.092233 21 1 0 3.069377 -0.727827 1.989830 22 1 0 3.182705 1.758206 1.720492 23 1 0 3.254506 0.150528 -1.741032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3495548 0.4681837 0.4443918 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.4248298741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.016575 0.002152 0.004314 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.801580944996E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9983 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 0.003176570 0.004825858 0.005331019 2 8 -0.004088760 -0.004549343 0.000743817 3 6 0.000438790 -0.000505566 0.001292007 4 6 0.003061359 -0.000922393 -0.004035532 5 6 -0.003601440 0.000827913 -0.001718913 6 1 0.001146956 -0.000271101 0.000366861 7 1 -0.002236972 -0.000096395 -0.000974611 8 8 -0.000893800 -0.000347574 -0.000415305 9 8 -0.000903180 -0.000180408 -0.001350581 10 6 0.003420857 0.002359890 -0.000445338 11 6 0.010979239 0.000711362 -0.003438462 12 6 0.000076631 -0.002753924 -0.001924638 13 6 0.002720118 -0.003189249 0.000599855 14 6 -0.002038947 -0.000107141 -0.003153585 15 6 0.001141737 0.005316644 0.002428462 16 1 -0.003779268 -0.001706719 -0.001326346 17 1 -0.010619274 0.002524104 0.005369723 18 1 0.003674344 -0.001423852 0.000597035 19 1 -0.002778227 -0.003118935 0.000102625 20 1 0.002142528 0.001383335 -0.000298541 21 1 0.000691244 0.000452408 -0.000269511 22 1 -0.000315419 -0.001231972 0.000614392 23 1 -0.001415087 0.002003058 0.001905567 ------------------------------------------------------------------- Cartesian Forces: Max 0.010979239 RMS 0.002960273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008473157 RMS 0.001886112 Search for a saddle point. Step number 17 out of a maximum of 133 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 --- -0.46635 0.00177 0.01084 0.01317 0.01802 Eigenvalues --- 0.02234 0.02445 0.02601 0.02963 0.03186 Eigenvalues --- 0.03911 0.04134 0.04282 0.05066 0.05302 Eigenvalues --- 0.06071 0.06660 0.07352 0.09139 0.09979 Eigenvalues --- 0.10858 0.11127 0.11603 0.12380 0.12740 Eigenvalues --- 0.15389 0.15445 0.15780 0.17716 0.20127 Eigenvalues --- 0.21352 0.22266 0.27782 0.29600 0.30772 Eigenvalues --- 0.31636 0.32776 0.33374 0.34832 0.35107 Eigenvalues --- 0.35626 0.35705 0.36364 0.36997 0.37628 Eigenvalues --- 0.38260 0.38997 0.41227 0.42781 0.44139 Eigenvalues --- 0.46242 0.50135 0.52380 0.55499 0.69783 Eigenvalues --- 0.74488 0.79861 0.85364 0.99163 1.19320 Eigenvalues --- 1.40515 4.79651 7.05175 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.48704 0.44942 0.39167 0.33183 -0.24252 A3 D9 R4 A6 A4 1 0.22866 -0.19035 0.11412 -0.11327 -0.10861 RFO step: Lambda0=6.103592293D-08 Lambda=-2.30984432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14545133 RMS(Int)= 0.01093310 Iteration 2 RMS(Cart)= 0.03636594 RMS(Int)= 0.00036420 Iteration 3 RMS(Cart)= 0.00061765 RMS(Int)= 0.00016511 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65174 0.00448 0.00000 -0.00091 -0.00096 2.65078 R2 2.84091 -0.00322 0.00000 -0.00696 -0.00701 2.83389 R3 2.29766 0.00107 0.00000 -0.00021 -0.00021 2.29745 R4 4.50080 0.00407 0.00000 0.21864 0.21864 4.71944 R5 2.66732 -0.00161 0.00000 0.00087 0.00089 2.66821 R6 2.83281 -0.00093 0.00000 -0.00285 -0.00279 2.83002 R7 2.29870 0.00019 0.00000 0.00017 0.00017 2.29887 R8 2.54965 -0.00014 0.00000 -0.00090 -0.00088 2.54877 R9 2.05934 0.00000 0.00000 -0.00148 -0.00148 2.05786 R10 2.06100 -0.00018 0.00000 0.00067 0.00067 2.06166 R11 2.83202 -0.00056 0.00000 -0.00328 -0.00319 2.82883 R12 2.54893 -0.00055 0.00000 -0.00387 -0.00383 2.54510 R13 2.06833 0.00031 0.00000 0.00209 0.00209 2.07041 R14 2.88572 -0.00153 0.00000 0.00008 0.00016 2.88588 R15 2.11961 0.00847 0.00000 0.00537 0.00537 2.12498 R16 2.10129 0.00006 0.00000 -0.00063 -0.00063 2.10066 R17 2.82436 0.00067 0.00000 0.00579 0.00574 2.83010 R18 2.10345 0.00096 0.00000 -0.00083 -0.00083 2.10262 R19 2.12946 -0.00013 0.00000 -0.00024 -0.00024 2.12922 R20 2.54849 -0.00120 0.00000 -0.00364 -0.00375 2.54474 R21 2.07048 -0.00011 0.00000 0.00074 0.00074 2.07122 R22 2.75764 0.00077 0.00000 0.00069 0.00063 2.75827 R23 2.07678 0.00020 0.00000 -0.00234 -0.00234 2.07445 R24 2.07427 0.00015 0.00000 0.00191 0.00191 2.07618 A1 1.88392 0.00053 0.00000 0.00614 0.00615 1.89007 A2 2.05289 -0.00071 0.00000 -0.00713 -0.00721 2.04568 A3 1.62423 0.00133 0.00000 0.04362 0.04352 1.66775 A4 2.34637 0.00019 0.00000 0.00102 0.00096 2.34733 A5 1.38054 0.00184 0.00000 -0.01702 -0.01702 1.36352 A6 1.70576 -0.00012 0.00000 -0.00309 -0.00305 1.70271 A7 1.87614 -0.00006 0.00000 0.00039 0.00035 1.87650 A8 1.89440 -0.00157 0.00000 -0.00761 -0.00770 1.88670 A9 2.04069 0.00049 0.00000 0.00493 0.00474 2.04542 A10 2.34737 0.00110 0.00000 0.00386 0.00366 2.35104 A11 1.87379 0.00297 0.00000 0.01072 0.01062 1.88441 A12 2.13051 -0.00182 0.00000 -0.00853 -0.00875 2.12176 A13 2.27872 -0.00113 0.00000 -0.00279 -0.00301 2.27571 A14 1.88849 -0.00149 0.00000 -0.00774 -0.00784 1.88066 A15 2.12273 0.00033 0.00000 0.00106 0.00101 2.12374 A16 2.27180 0.00115 0.00000 0.00704 0.00698 2.27879 A17 2.04496 0.00077 0.00000 -0.00042 -0.00047 2.04449 A18 2.08267 -0.00123 0.00000 0.00098 0.00099 2.08367 A19 2.15542 0.00047 0.00000 -0.00061 -0.00058 2.15484 A20 1.86821 -0.00174 0.00000 -0.00115 -0.00161 1.86659 A21 1.78374 0.00575 0.00000 0.00132 0.00150 1.78524 A22 2.01645 -0.00185 0.00000 -0.00195 -0.00189 2.01456 A23 1.91583 -0.00189 0.00000 -0.01410 -0.01391 1.90191 A24 1.94924 0.00276 0.00000 0.00286 0.00295 1.95218 A25 1.92210 -0.00293 0.00000 0.01163 0.01156 1.93366 A26 1.86259 0.00255 0.00000 -0.00034 -0.00036 1.86223 A27 1.96890 -0.00221 0.00000 -0.00185 -0.00166 1.96725 A28 1.89477 0.00030 0.00000 0.00306 0.00284 1.89762 A29 1.98453 0.00073 0.00000 0.01060 0.01052 1.99505 A30 1.87776 -0.00213 0.00000 -0.00303 -0.00294 1.87483 A31 1.87192 0.00068 0.00000 -0.00861 -0.00860 1.86332 A32 2.05570 0.00030 0.00000 0.02330 0.02292 2.07861 A33 2.07138 -0.00001 0.00000 -0.01435 -0.01452 2.05686 A34 2.15587 -0.00027 0.00000 -0.00982 -0.01002 2.14585 A35 2.09951 -0.00254 0.00000 -0.03050 -0.03088 2.06864 A36 2.13340 0.00126 0.00000 0.01788 0.01769 2.15109 A37 2.05006 0.00129 0.00000 0.01341 0.01322 2.06329 A38 2.07635 0.00205 0.00000 0.01436 0.01397 2.09033 A39 2.15610 -0.00209 0.00000 -0.02347 -0.02355 2.13254 A40 2.04932 0.00008 0.00000 0.01084 0.01078 2.06010 A41 2.80294 0.00219 0.00000 -0.01001 -0.01001 2.79293 D1 0.10299 -0.00220 0.00000 -0.00176 -0.00177 0.10122 D2 -3.04030 0.00064 0.00000 0.01329 0.01316 -3.02714 D3 1.49103 0.00016 0.00000 -0.00575 -0.00572 1.48531 D4 -0.12466 0.00308 0.00000 0.01669 0.01663 -0.10803 D5 2.99952 0.00249 0.00000 0.03621 0.03611 3.03563 D6 3.01904 -0.00044 0.00000 -0.00197 -0.00198 3.01706 D7 -0.13996 -0.00104 0.00000 0.01755 0.01750 -0.12246 D8 -1.69027 0.00116 0.00000 -0.02321 -0.02323 -1.71350 D9 1.43390 0.00057 0.00000 -0.00369 -0.00375 1.43016 D10 -2.60394 -0.00037 0.00000 0.01793 0.01815 -2.58579 D11 -0.72442 -0.00008 0.00000 0.01620 0.01601 -0.70841 D12 1.61255 0.00013 0.00000 0.01761 0.01758 1.63013 D13 -0.04929 0.00097 0.00000 -0.01124 -0.01120 -0.06049 D14 3.12717 0.00049 0.00000 -0.03991 -0.03986 3.08732 D15 -0.02959 0.00096 0.00000 0.02186 0.02191 -0.00768 D16 3.13002 -0.00009 0.00000 0.05349 0.05342 -3.09975 D17 3.06842 0.00153 0.00000 0.05765 0.05773 3.12615 D18 -0.05517 0.00048 0.00000 0.08928 0.08924 0.03407 D19 0.09109 -0.00224 0.00000 -0.02278 -0.02282 0.06827 D20 -3.03110 -0.00156 0.00000 -0.04443 -0.04454 -3.07564 D21 -3.07060 -0.00108 0.00000 -0.05812 -0.05813 -3.12873 D22 0.09040 -0.00040 0.00000 -0.07977 -0.07985 0.01055 D23 -0.81829 0.00209 0.00000 0.01080 0.01070 -0.80759 D24 1.19501 0.00185 0.00000 -0.00477 -0.00474 1.19027 D25 -3.00130 0.00116 0.00000 0.00934 0.00945 -2.99185 D26 2.30636 0.00242 0.00000 0.00754 0.00726 2.31362 D27 -1.96352 0.00218 0.00000 -0.00804 -0.00819 -1.97171 D28 0.12335 0.00149 0.00000 0.00608 0.00601 0.12936 D29 0.10839 -0.00069 0.00000 -0.03289 -0.03318 0.07520 D30 -3.09191 0.00012 0.00000 0.00343 0.00288 -3.08903 D31 -3.01550 -0.00101 0.00000 -0.02949 -0.02960 -3.04510 D32 0.06739 -0.00021 0.00000 0.00683 0.00646 0.07385 D33 1.09133 -0.00134 0.00000 -0.01598 -0.01582 1.07551 D34 -3.00023 -0.00001 0.00000 -0.00395 -0.00377 -3.00400 D35 -0.92805 -0.00032 0.00000 -0.01379 -0.01361 -0.94166 D36 -0.83176 -0.00627 0.00000 -0.01047 -0.01045 -0.84221 D37 1.35987 -0.00494 0.00000 0.00155 0.00159 1.36146 D38 -2.85113 -0.00525 0.00000 -0.00829 -0.00825 -2.85938 D39 -2.96874 -0.00308 0.00000 -0.01735 -0.01739 -2.98613 D40 -0.77711 -0.00175 0.00000 -0.00532 -0.00535 -0.78246 D41 1.29507 -0.00206 0.00000 -0.01516 -0.01519 1.27988 D42 -2.86830 -0.00053 0.00000 -0.24710 -0.24692 -3.11522 D43 -0.89001 -0.00046 0.00000 -0.25327 -0.25341 -1.14342 D44 1.26299 -0.00023 0.00000 -0.25138 -0.25142 1.01157 D45 -0.73069 -0.00029 0.00000 0.03282 0.03324 -0.69745 D46 2.38803 0.00065 0.00000 -0.00776 -0.00747 2.38056 D47 -2.91283 0.00014 0.00000 0.02830 0.02849 -2.88434 D48 0.20589 0.00109 0.00000 -0.01228 -0.01223 0.19367 D49 1.30006 0.00028 0.00000 0.03470 0.03490 1.33496 D50 -1.86441 0.00123 0.00000 -0.00588 -0.00581 -1.87022 D51 0.02124 -0.00003 0.00000 -0.05244 -0.05232 -0.03108 D52 3.14043 0.00042 0.00000 -0.00980 -0.00992 3.13051 D53 -3.09628 -0.00103 0.00000 -0.00970 -0.00939 -3.10567 D54 0.02291 -0.00058 0.00000 0.03294 0.03301 0.05592 D55 0.33351 -0.00007 0.00000 0.05460 0.05440 0.38791 D56 -2.75297 -0.00075 0.00000 0.02167 0.02099 -2.73198 D57 -2.78673 -0.00051 0.00000 0.01386 0.01407 -2.77266 D58 0.40998 -0.00119 0.00000 -0.01907 -0.01934 0.39064 Item Value Threshold Converged? Maximum Force 0.008473 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.598002 0.001800 NO RMS Displacement 0.178740 0.001200 NO Predicted change in Energy=-1.489288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974033 -0.297591 -0.564818 2 8 0 -2.837639 -1.693339 -0.534110 3 6 0 -3.091034 -2.116060 0.789038 4 6 0 -3.316338 -0.898495 1.631374 5 6 0 -3.190160 0.185217 0.838420 6 1 0 -3.493560 -0.971693 2.703332 7 1 0 -3.226276 1.248666 1.079299 8 8 0 -3.076440 -3.313602 1.002508 9 8 0 -2.912864 0.243136 -1.651987 10 6 0 1.382434 -0.157943 0.289466 11 6 0 0.225903 0.714439 0.666641 12 6 0 0.442546 2.061840 -0.018734 13 6 0 0.445326 1.799120 -1.493133 14 6 0 1.060932 0.696463 -1.960630 15 6 0 1.736934 -0.180538 -1.009654 16 1 0 -0.290370 2.832717 0.307753 17 1 0 -0.639456 0.189826 0.176317 18 1 0 0.050603 0.828993 1.758361 19 1 0 1.905666 -0.723532 1.068382 20 1 0 -0.111223 2.489511 -2.137281 21 1 0 1.095807 0.432416 -3.025579 22 1 0 2.541207 -0.827726 -1.385636 23 1 0 1.464571 2.447762 0.257049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402733 0.000000 3 C 2.270119 1.411956 0.000000 4 C 2.302503 2.355897 1.497584 0.000000 5 C 1.499631 2.353101 2.303940 1.348750 0.000000 6 H 3.377148 3.381129 2.266302 1.088972 2.215488 7 H 2.271048 3.377798 3.379929 2.218828 1.090986 8 O 3.400489 2.245768 1.216508 2.507144 3.504511 9 O 1.215757 2.237241 3.399434 3.499511 2.506467 10 C 4.441633 4.565604 4.908738 4.942428 4.618195 11 C 3.574952 4.077314 4.362198 4.009954 3.461079 12 C 4.187856 5.012644 5.531141 5.061190 4.177676 13 C 4.117036 4.888237 5.748285 5.584782 4.610595 14 C 4.383763 4.790091 5.719246 5.882761 5.115451 15 C 4.733369 4.841635 5.503708 5.746829 5.274980 16 H 4.214529 5.261416 5.706640 4.983011 3.962278 17 H 2.497420 2.980441 3.420931 3.235326 2.635241 18 H 3.976780 4.467609 4.413933 3.786375 3.429765 19 H 5.163355 5.099750 5.194630 5.255178 5.181327 20 H 4.293746 5.244019 6.217225 5.996174 4.862553 21 H 4.811637 5.118423 6.210931 6.551760 5.775908 22 H 5.601129 5.514197 6.173422 6.589248 6.230654 23 H 5.283335 6.023593 6.470318 5.995273 5.208035 6 7 8 9 10 6 H 0.000000 7 H 2.763860 0.000000 8 O 2.924266 4.565374 0.000000 9 O 4.558709 2.927327 4.441114 0.000000 10 C 5.501296 4.882887 5.508918 4.730718 0.000000 11 C 4.563503 3.517559 5.219520 3.930652 1.496955 12 C 5.666118 3.914994 6.505503 4.151383 2.430187 13 C 6.387687 4.516754 6.691113 3.704560 2.808189 14 C 6.728944 5.284529 6.479094 4.011461 2.428231 15 C 6.462991 5.571337 6.085512 4.713037 1.346809 16 H 5.520214 3.424039 6.783960 4.174205 3.426755 17 H 3.985078 2.937372 4.346895 2.917863 2.054698 18 H 4.086139 3.372712 5.245075 4.555858 2.214829 19 H 5.646795 5.497864 5.615531 5.617214 1.095615 20 H 6.844828 4.646465 7.233734 3.623658 3.889618 21 H 7.473569 6.016368 6.904041 4.241701 3.379379 22 H 7.291008 6.606902 6.590961 5.564583 2.144139 23 H 6.500772 4.911005 7.373589 5.259918 2.607201 11 12 13 14 15 11 C 0.000000 12 C 1.527142 0.000000 13 C 2.426788 1.497625 0.000000 14 C 2.756837 2.453083 1.346617 0.000000 15 C 2.427789 2.772295 2.412685 1.459612 0.000000 16 H 2.209624 1.112659 2.202898 3.396345 3.863318 17 H 1.124491 2.170992 2.560008 2.777507 2.681590 18 H 1.111623 2.198089 3.416016 3.856063 3.394815 19 H 2.247390 3.328789 3.880428 3.450344 2.154424 20 H 3.335643 2.231100 1.096044 2.149459 3.437498 21 H 3.803782 3.481794 2.153926 1.097749 2.202433 22 H 3.456985 3.823923 3.362230 2.201132 1.098667 23 H 2.169441 1.126733 2.126671 2.854483 2.930304 16 17 18 19 20 16 H 0.000000 17 H 2.669083 0.000000 18 H 2.497085 1.840538 0.000000 19 H 4.248297 2.847393 2.515484 0.000000 20 H 2.475495 3.304590 4.237869 4.966665 0.000000 21 H 4.335208 3.649948 4.912820 4.330428 2.545119 22 H 4.927903 3.686696 4.339647 2.537119 4.313284 23 H 1.797380 3.087348 2.621766 3.303019 2.866651 21 22 23 21 H 0.000000 22 H 2.523203 0.000000 23 H 3.869529 3.819212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.360189 -1.135059 0.333609 2 8 0 -1.969052 -0.088616 1.042059 3 6 0 -2.753061 0.645396 0.125447 4 6 0 -2.546288 0.059598 -1.237213 5 6 0 -1.673960 -0.962679 -1.122662 6 1 0 -3.021261 0.486414 -2.119307 7 1 0 -1.227012 -1.602745 -1.884767 8 8 0 -3.410170 1.567747 0.569708 9 8 0 -0.737313 -1.955211 0.979706 10 6 0 2.030627 1.665582 -0.288391 11 6 0 1.429053 0.570383 -1.112723 12 6 0 2.480209 -0.531837 -1.223824 13 6 0 2.751655 -1.009583 0.169359 14 6 0 2.819318 -0.109547 1.168726 15 6 0 2.663455 1.305036 0.844494 16 1 0 2.186243 -1.335823 -1.934598 17 1 0 0.589817 0.210393 -0.456545 18 1 0 1.045982 0.878811 -2.109635 19 1 0 1.956003 2.702248 -0.634983 20 1 0 2.825893 -2.090552 0.334610 21 1 0 3.004308 -0.384877 2.215161 22 1 0 3.092225 2.043543 1.535749 23 1 0 3.435167 -0.082513 -1.618401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093694 0.4521572 0.4260228 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.0978846426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.022220 0.008102 0.006169 Ang= 2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.814223448273E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9982 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 0.002563635 0.004110007 0.002191859 2 8 -0.003101518 -0.006436943 0.000913779 3 6 -0.000797888 0.000199319 -0.000687198 4 6 0.004649394 -0.000027357 0.000441553 5 6 -0.003594039 -0.000117374 -0.000950293 6 1 -0.000870251 -0.000072648 0.000883129 7 1 -0.001210299 -0.000587394 -0.000265570 8 8 0.000310285 0.000782102 -0.000558944 9 8 0.000274970 0.001404769 -0.002245463 10 6 0.003024459 0.003020458 0.001815969 11 6 0.008472661 0.000062434 -0.005175020 12 6 0.003615280 -0.004049319 -0.003605637 13 6 -0.005950013 0.000797318 0.000505324 14 6 0.003990029 0.001379316 0.003825770 15 6 0.002325945 -0.002780688 -0.001381276 16 1 -0.004486918 -0.001732948 -0.002610828 17 1 -0.010589242 0.003396667 0.006452123 18 1 0.002862745 -0.001500537 0.000491674 19 1 -0.002829978 -0.002150657 -0.000239632 20 1 0.002378789 0.002219617 -0.000702601 21 1 0.000098837 0.000236736 0.000067340 22 1 -0.000180887 0.000058380 -0.000849402 23 1 -0.000955998 0.001788742 0.001683344 ------------------------------------------------------------------- Cartesian Forces: Max 0.010589242 RMS 0.002979112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005586132 RMS 0.001720958 Search for a saddle point. Step number 18 out of a maximum of 133 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 --- -0.46614 0.00034 0.01119 0.01345 0.01949 Eigenvalues --- 0.02263 0.02436 0.02664 0.02988 0.03238 Eigenvalues --- 0.03905 0.04129 0.04272 0.05007 0.05316 Eigenvalues --- 0.06067 0.06649 0.07342 0.09131 0.09977 Eigenvalues --- 0.10844 0.11105 0.11594 0.12354 0.12734 Eigenvalues --- 0.15385 0.15454 0.15779 0.17795 0.20083 Eigenvalues --- 0.21339 0.22326 0.27776 0.29608 0.30755 Eigenvalues --- 0.31599 0.32771 0.33348 0.34820 0.35101 Eigenvalues --- 0.35624 0.35698 0.36364 0.36999 0.37635 Eigenvalues --- 0.38241 0.38973 0.41189 0.42740 0.44127 Eigenvalues --- 0.46218 0.50084 0.52377 0.55490 0.69697 Eigenvalues --- 0.74492 0.79851 0.85238 0.99150 1.19320 Eigenvalues --- 1.40497 4.79449 7.04095 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.48478 0.45024 0.39312 0.33170 -0.24198 A3 D9 A6 R4 A4 1 0.22878 -0.18972 -0.11407 0.11365 -0.10940 RFO step: Lambda0=1.363223465D-07 Lambda=-3.57748731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.14435758 RMS(Int)= 0.01747821 Iteration 2 RMS(Cart)= 0.06452435 RMS(Int)= 0.00117604 Iteration 3 RMS(Cart)= 0.00189806 RMS(Int)= 0.00053095 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00053095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65078 0.00501 0.00000 0.00673 0.00689 2.65767 R2 2.83389 -0.00030 0.00000 0.00954 0.00952 2.84341 R3 2.29745 0.00265 0.00000 0.00414 0.00414 2.30159 R4 4.71944 0.00189 0.00000 0.25306 0.25306 4.97250 R5 2.66821 -0.00125 0.00000 -0.00698 -0.00686 2.66135 R6 2.83002 0.00022 0.00000 0.00362 0.00353 2.83356 R7 2.29887 -0.00086 0.00000 0.00113 0.00113 2.30000 R8 2.54877 0.00052 0.00000 -0.00440 -0.00457 2.54420 R9 2.05786 0.00102 0.00000 0.00273 0.00273 2.06058 R10 2.06166 -0.00059 0.00000 -0.00013 -0.00013 2.06154 R11 2.82883 0.00116 0.00000 0.00559 0.00610 2.83494 R12 2.54510 0.00141 0.00000 0.00363 0.00380 2.54890 R13 2.07041 -0.00041 0.00000 -0.00020 -0.00020 2.07021 R14 2.88588 -0.00072 0.00000 -0.00385 -0.00377 2.88211 R15 2.12498 0.00559 0.00000 -0.00731 -0.00731 2.11767 R16 2.10066 -0.00012 0.00000 0.00040 0.00040 2.10107 R17 2.83010 -0.00276 0.00000 -0.01220 -0.01226 2.81784 R18 2.10262 0.00099 0.00000 0.00132 0.00132 2.10394 R19 2.12922 0.00016 0.00000 -0.00105 -0.00105 2.12816 R20 2.54474 0.00169 0.00000 0.00407 0.00365 2.54839 R21 2.07122 0.00060 0.00000 -0.00275 -0.00275 2.06848 R22 2.75827 0.00069 0.00000 0.00083 0.00051 2.75878 R23 2.07445 -0.00012 0.00000 0.00383 0.00383 2.07827 R24 2.07618 0.00012 0.00000 -0.00221 -0.00221 2.07397 A1 1.89007 -0.00082 0.00000 -0.01100 -0.01120 1.87887 A2 2.04568 0.00049 0.00000 -0.00333 -0.00304 2.04264 A3 1.66775 0.00090 0.00000 0.05540 0.05545 1.72321 A4 2.34733 0.00030 0.00000 0.01430 0.01420 2.36153 A5 1.36352 0.00117 0.00000 -0.01638 -0.01586 1.34766 A6 1.70271 -0.00041 0.00000 -0.02399 -0.02367 1.67904 A7 1.87650 -0.00042 0.00000 -0.00148 -0.00206 1.87444 A8 1.88670 0.00071 0.00000 0.01383 0.01321 1.89992 A9 2.04542 -0.00090 0.00000 -0.01550 -0.01521 2.03021 A10 2.35104 0.00018 0.00000 0.00173 0.00202 2.35306 A11 1.88441 0.00028 0.00000 -0.01574 -0.01669 1.86772 A12 2.12176 -0.00007 0.00000 0.00595 0.00630 2.12806 A13 2.27571 -0.00014 0.00000 0.01090 0.01126 2.28697 A14 1.88066 0.00049 0.00000 0.01800 0.01717 1.89782 A15 2.12374 -0.00019 0.00000 -0.01277 -0.01239 2.11135 A16 2.27879 -0.00030 0.00000 -0.00525 -0.00487 2.27392 A17 2.04449 0.00083 0.00000 0.00323 0.00312 2.04761 A18 2.08367 -0.00121 0.00000 -0.01823 -0.01847 2.06520 A19 2.15484 0.00038 0.00000 0.01569 0.01542 2.17026 A20 1.86659 -0.00047 0.00000 0.00351 0.00221 1.86880 A21 1.78524 0.00540 0.00000 0.00435 0.00512 1.79036 A22 2.01456 -0.00217 0.00000 -0.00403 -0.00395 2.01060 A23 1.90191 -0.00191 0.00000 -0.01447 -0.01407 1.88785 A24 1.95218 0.00233 0.00000 0.00233 0.00265 1.95484 A25 1.93366 -0.00301 0.00000 0.00738 0.00715 1.94081 A26 1.86223 0.00341 0.00000 0.01290 0.01255 1.87477 A27 1.96725 -0.00199 0.00000 0.02644 0.02719 1.99444 A28 1.89762 -0.00006 0.00000 -0.00701 -0.00819 1.88942 A29 1.99505 -0.00097 0.00000 -0.06628 -0.06634 1.92871 A30 1.87483 -0.00166 0.00000 0.03303 0.03351 1.90834 A31 1.86332 0.00122 0.00000 0.00328 0.00353 1.86685 A32 2.07861 -0.00326 0.00000 -0.04231 -0.04365 2.03496 A33 2.05686 0.00163 0.00000 0.05365 0.05290 2.10976 A34 2.14585 0.00173 0.00000 -0.00678 -0.00748 2.13837 A35 2.06864 0.00303 0.00000 0.04671 0.04539 2.11403 A36 2.15109 -0.00163 0.00000 -0.02574 -0.02584 2.12526 A37 2.06329 -0.00139 0.00000 -0.01996 -0.02007 2.04321 A38 2.09033 -0.00177 0.00000 -0.01350 -0.01438 2.07594 A39 2.13254 0.00173 0.00000 0.02081 0.02102 2.15357 A40 2.06010 0.00003 0.00000 -0.00789 -0.00760 2.05251 A41 2.79293 0.00140 0.00000 -0.01472 -0.01472 2.77821 D1 0.10122 -0.00169 0.00000 -0.00252 -0.00239 0.09883 D2 -3.02714 -0.00008 0.00000 -0.00050 -0.00031 -3.02745 D3 1.48531 -0.00020 0.00000 -0.00257 -0.00285 1.48246 D4 -0.10803 0.00232 0.00000 0.04876 0.04905 -0.05898 D5 3.03563 0.00166 0.00000 0.05983 0.06008 3.09570 D6 3.01706 0.00032 0.00000 0.04598 0.04616 3.06322 D7 -0.12246 -0.00035 0.00000 0.05705 0.05718 -0.06528 D8 -1.71350 0.00082 0.00000 -0.00751 -0.00757 -1.72107 D9 1.43016 0.00016 0.00000 0.00356 0.00346 1.43361 D10 -2.58579 0.00033 0.00000 0.03183 0.03202 -2.55377 D11 -0.70841 -0.00063 0.00000 0.00948 0.00895 -0.69946 D12 1.63013 -0.00028 0.00000 0.02834 0.02868 1.65881 D13 -0.06049 0.00054 0.00000 -0.04190 -0.04218 -0.10267 D14 3.08732 0.00068 0.00000 -0.04939 -0.04959 3.03773 D15 -0.00768 0.00097 0.00000 0.07406 0.07387 0.06619 D16 -3.09975 -0.00042 0.00000 0.05274 0.05280 -3.04695 D17 3.12615 0.00078 0.00000 0.08336 0.08315 -3.07389 D18 0.03407 -0.00061 0.00000 0.06203 0.06208 0.09615 D19 0.06827 -0.00183 0.00000 -0.07252 -0.07232 -0.00406 D20 -3.07564 -0.00109 0.00000 -0.08492 -0.08472 3.12282 D21 -3.12873 -0.00027 0.00000 -0.04897 -0.04893 3.10553 D22 0.01055 0.00047 0.00000 -0.06137 -0.06133 -0.05078 D23 -0.80759 0.00231 0.00000 0.01761 0.01768 -0.78991 D24 1.19027 0.00234 0.00000 0.00474 0.00509 1.19536 D25 -2.99185 0.00116 0.00000 0.01461 0.01524 -2.97660 D26 2.31362 0.00242 0.00000 0.05410 0.05333 2.36695 D27 -1.97171 0.00246 0.00000 0.04122 0.04074 -1.93097 D28 0.12936 0.00127 0.00000 0.05110 0.05089 0.18025 D29 0.07520 0.00048 0.00000 0.02537 0.02456 0.09976 D30 -3.08903 -0.00035 0.00000 -0.00530 -0.00606 -3.09509 D31 -3.04510 0.00038 0.00000 -0.01230 -0.01301 -3.05810 D32 0.07385 -0.00045 0.00000 -0.04297 -0.04362 0.03023 D33 1.07551 -0.00028 0.00000 0.01652 0.01719 1.09270 D34 -3.00400 -0.00035 0.00000 -0.04078 -0.04023 -3.04423 D35 -0.94166 -0.00009 0.00000 -0.02521 -0.02454 -0.96620 D36 -0.84221 -0.00540 0.00000 0.01635 0.01659 -0.82562 D37 1.36146 -0.00546 0.00000 -0.04096 -0.04083 1.32063 D38 -2.85938 -0.00520 0.00000 -0.02539 -0.02515 -2.88453 D39 -2.98613 -0.00180 0.00000 0.01556 0.01559 -2.97054 D40 -0.78246 -0.00187 0.00000 -0.04175 -0.04183 -0.82429 D41 1.27988 -0.00161 0.00000 -0.02618 -0.02614 1.25374 D42 -3.11522 -0.00104 0.00000 -0.29043 -0.28993 2.87803 D43 -1.14342 0.00021 0.00000 -0.28999 -0.29048 -1.43390 D44 1.01157 -0.00015 0.00000 -0.29205 -0.29205 0.71952 D45 -0.69745 -0.00090 0.00000 -0.06809 -0.06720 -0.76465 D46 2.38056 0.00079 0.00000 0.00940 0.01084 2.39140 D47 -2.88434 -0.00028 0.00000 -0.06663 -0.06655 -2.95088 D48 0.19367 0.00142 0.00000 0.01085 0.01150 0.20516 D49 1.33496 -0.00009 0.00000 -0.05354 -0.05301 1.28195 D50 -1.87022 0.00160 0.00000 0.02394 0.02503 -1.84519 D51 -0.03108 0.00115 0.00000 0.09939 0.09922 0.06814 D52 3.13051 0.00042 0.00000 0.03927 0.03829 -3.11438 D53 -3.10567 -0.00062 0.00000 0.01553 0.01750 -3.08817 D54 0.05592 -0.00135 0.00000 -0.04458 -0.04342 0.01250 D55 0.38791 -0.00174 0.00000 -0.08227 -0.08301 0.30490 D56 -2.73198 -0.00097 0.00000 -0.05324 -0.05455 -2.78652 D57 -2.77266 -0.00105 0.00000 -0.02533 -0.02496 -2.79762 D58 0.39064 -0.00028 0.00000 0.00370 0.00351 0.39415 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.657970 0.001800 NO RMS Displacement 0.202996 0.001200 NO Predicted change in Energy=-2.570805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155539 -0.204142 -0.455594 2 8 0 -3.028909 -1.594755 -0.623099 3 6 0 -3.149239 -2.184913 0.649933 4 6 0 -3.217802 -1.099894 1.682597 5 6 0 -3.224723 0.073042 1.021702 6 1 0 -3.225847 -1.319876 2.750560 7 1 0 -3.282429 1.094991 1.399051 8 8 0 -3.175773 -3.401347 0.680554 9 8 0 -3.200664 0.473411 -1.466677 10 6 0 1.341432 -0.088429 0.375227 11 6 0 0.214614 0.867804 0.633009 12 6 0 0.515724 2.137836 -0.155926 13 6 0 0.533077 1.771820 -1.601340 14 6 0 1.180537 0.635009 -1.928506 15 6 0 1.754227 -0.229092 -0.901148 16 1 0 -0.200080 2.970756 0.026933 17 1 0 -0.656456 0.354542 0.149696 18 1 0 0.011099 1.081677 1.704933 19 1 0 1.764171 -0.634983 1.225352 20 1 0 0.052242 2.411048 -2.348544 21 1 0 1.267583 0.297960 -2.971734 22 1 0 2.540158 -0.931032 -1.207888 23 1 0 1.535133 2.508155 0.147290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406378 0.000000 3 C 2.268410 1.408324 0.000000 4 C 2.319075 2.365756 1.499454 0.000000 5 C 1.504667 2.350587 2.289600 1.346331 0.000000 6 H 3.395472 3.390563 2.273058 1.090414 2.220174 7 H 2.267941 3.374625 3.367000 2.214067 1.090918 8 O 3.393135 2.232678 1.217108 2.510487 3.491440 9 O 1.217950 2.240186 3.398436 3.520441 2.520497 10 C 4.574538 4.729224 4.963551 4.849628 4.614518 11 C 3.700278 4.261742 4.542563 4.093281 3.551306 12 C 4.364955 5.168647 5.724292 5.272786 4.431831 13 C 4.338553 4.997853 5.855204 5.753266 4.887459 14 C 4.655664 4.939168 5.774710 5.949399 5.331590 15 C 4.930005 4.982042 5.502279 5.670548 5.345894 16 H 4.364350 5.410057 5.972152 5.330859 4.305204 17 H 2.631334 3.166308 3.593472 3.320492 2.726836 18 H 4.043366 4.671689 4.665981 3.896865 3.457557 19 H 5.216776 5.226046 5.184109 5.024467 5.042999 20 H 4.551081 5.340142 6.353205 6.266578 5.250080 21 H 5.113421 5.249600 6.228117 6.613280 6.014893 22 H 5.790965 5.638884 6.114978 6.444961 6.262035 23 H 5.451828 6.185293 6.649878 6.161621 5.417620 6 7 8 9 10 6 H 0.000000 7 H 2.767917 0.000000 8 O 2.935976 4.554631 0.000000 9 O 4.582751 2.933504 4.430007 0.000000 10 C 5.293270 4.881474 5.610151 4.933448 0.000000 11 C 4.594207 3.587164 5.451847 4.028443 1.500183 12 C 5.865389 4.234554 6.708904 4.277841 2.433140 13 C 6.528945 4.900870 6.761972 3.955353 2.832098 14 C 6.717995 5.585901 6.486664 4.408438 2.420007 15 C 6.271038 5.693155 6.072058 5.036296 1.348822 16 H 5.914637 3.860321 7.062979 4.179846 3.443280 17 H 4.021187 3.000814 4.553622 3.016585 2.058797 18 H 4.163966 3.307729 5.594910 4.554616 2.215186 19 H 5.262662 5.337710 5.687937 5.755445 1.095510 20 H 7.118042 5.186184 7.306125 3.887612 3.915140 21 H 7.453385 6.359373 6.838676 4.718179 3.369999 22 H 7.004807 6.693535 6.506960 5.915781 2.157122 23 H 6.640615 5.174248 7.576227 5.401190 2.613756 11 12 13 14 15 11 C 0.000000 12 C 1.525144 0.000000 13 C 2.431250 1.491137 0.000000 14 C 2.747464 2.417127 1.348548 0.000000 15 C 2.434589 2.773372 2.446451 1.459882 0.000000 16 H 2.227489 1.113359 2.150869 3.344482 3.862599 17 H 1.120621 2.155817 2.547506 2.787854 2.693751 18 H 1.111837 2.198388 3.417630 3.843042 3.398274 19 H 2.238384 3.339920 3.911327 3.449685 2.164913 20 H 3.361194 2.257661 1.094591 2.145646 3.458619 21 H 3.798372 3.446623 2.142368 1.099774 2.191331 22 H 3.468842 3.823991 3.389482 2.195528 1.097496 23 H 2.161121 1.126175 2.145696 2.818394 2.939344 16 17 18 19 20 16 H 0.000000 17 H 2.658557 0.000000 18 H 2.535527 1.842042 0.000000 19 H 4.277364 2.827654 2.500036 0.000000 20 H 2.453534 3.312502 4.266098 4.998173 0.000000 21 H 4.276666 3.667213 4.905525 4.328107 2.516061 22 H 4.925204 3.703252 4.351053 2.571081 4.319760 23 H 1.799847 3.072640 2.604566 3.330764 2.904752 21 22 23 21 H 0.000000 22 H 2.498204 0.000000 23 H 3.832082 3.830743 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.493369 -1.173950 0.256885 2 8 0 -2.054708 -0.141270 1.029135 3 6 0 -2.766541 0.700587 0.152810 4 6 0 -2.525000 0.248685 -1.256376 5 6 0 -1.772178 -0.865475 -1.189190 6 1 0 -2.905623 0.804841 -2.113592 7 1 0 -1.392884 -1.509495 -1.983844 8 8 0 -3.414382 1.592557 0.668605 9 8 0 -0.937971 -2.075735 0.858315 10 6 0 2.073327 1.589492 -0.497087 11 6 0 1.566114 0.345723 -1.165162 12 6 0 2.653977 -0.713849 -1.023998 13 6 0 2.837017 -0.974280 0.432766 14 6 0 2.873795 0.105936 1.239216 15 6 0 2.655840 1.449491 0.711382 16 1 0 2.441716 -1.662806 -1.566211 17 1 0 0.704830 0.051424 -0.511426 18 1 0 1.243746 0.473623 -2.221524 19 1 0 1.935719 2.547894 -1.009602 20 1 0 2.948524 -1.995273 0.811275 21 1 0 3.030363 0.013686 2.323872 22 1 0 3.022981 2.295355 1.306546 23 1 0 3.609236 -0.297829 -1.451405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736786 0.4332260 0.4053322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.4207314891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.020044 0.007663 0.005952 Ang= 2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.818978397122E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9982 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 0.000646470 0.001440952 0.002744163 2 8 -0.003964016 -0.000140333 -0.000704933 3 6 0.002983144 -0.005125813 0.001540793 4 6 0.001244738 -0.002973789 -0.005484968 5 6 -0.001893199 0.007326073 -0.003713600 6 1 -0.001376590 0.000163028 -0.000503570 7 1 0.000655712 -0.000086663 0.000155039 8 8 0.000313099 -0.000001274 0.001512820 9 8 0.000823158 -0.001047245 0.004315801 10 6 0.000454723 0.001310207 0.000585684 11 6 0.010234452 -0.000071389 -0.006620234 12 6 -0.004529523 0.004969358 -0.000550475 13 6 0.011459916 -0.008549884 0.000682897 14 6 -0.002219535 -0.004706240 -0.006509924 15 6 0.001093815 0.007269540 0.002701807 16 1 -0.004719577 -0.001797097 0.003809225 17 1 -0.012681402 0.002012957 0.005786199 18 1 0.002574559 -0.001451204 0.000304225 19 1 -0.001349285 -0.002076913 -0.001262802 20 1 0.000602521 0.002890020 0.001783545 21 1 0.000819701 -0.000069396 -0.000133493 22 1 -0.000513441 -0.001064095 0.000378996 23 1 -0.000659439 0.001779202 -0.000817196 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681402 RMS 0.003818564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007830454 RMS 0.002252551 Search for a saddle point. Step number 19 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46589 -0.00234 0.01135 0.01378 0.02067 Eigenvalues --- 0.02381 0.02456 0.02728 0.03097 0.03535 Eigenvalues --- 0.03935 0.04167 0.04343 0.04996 0.05371 Eigenvalues --- 0.06098 0.06717 0.07384 0.09178 0.10000 Eigenvalues --- 0.10859 0.11116 0.11591 0.12399 0.12764 Eigenvalues --- 0.15414 0.15464 0.15769 0.17959 0.20014 Eigenvalues --- 0.21334 0.22345 0.27807 0.29601 0.30725 Eigenvalues --- 0.31589 0.32759 0.33327 0.34839 0.35104 Eigenvalues --- 0.35644 0.35690 0.36396 0.37012 0.37634 Eigenvalues --- 0.38237 0.38955 0.41118 0.42855 0.44159 Eigenvalues --- 0.46214 0.50025 0.52432 0.55506 0.69747 Eigenvalues --- 0.74486 0.79865 0.85127 0.99166 1.19319 Eigenvalues --- 1.40482 4.79196 7.02659 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 0.48123 0.45014 0.39694 0.33150 -0.24246 A3 D9 A6 R4 A4 1 0.22830 -0.18965 -0.11486 0.11393 -0.11119 RFO step: Lambda0=1.542847922D-07 Lambda=-5.75469816D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.14215152 RMS(Int)= 0.01729356 Iteration 2 RMS(Cart)= 0.06290144 RMS(Int)= 0.00106985 Iteration 3 RMS(Cart)= 0.00185003 RMS(Int)= 0.00035981 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00035981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65767 0.00323 0.00000 0.00150 0.00141 2.65908 R2 2.84341 -0.00545 0.00000 -0.01478 -0.01493 2.82848 R3 2.30159 -0.00420 0.00000 -0.00323 -0.00323 2.29836 R4 4.97250 0.00067 0.00000 0.25045 0.25045 5.22295 R5 2.66135 0.00068 0.00000 0.00933 0.00940 2.67075 R6 2.83356 -0.00094 0.00000 -0.00270 -0.00255 2.83101 R7 2.30000 0.00003 0.00000 -0.00107 -0.00107 2.29893 R8 2.54420 0.00298 0.00000 0.00465 0.00466 2.54886 R9 2.06058 -0.00052 0.00000 -0.00059 -0.00059 2.05999 R10 2.06154 -0.00006 0.00000 -0.00098 -0.00098 2.06055 R11 2.83494 -0.00054 0.00000 -0.00529 -0.00496 2.82998 R12 2.54890 -0.00068 0.00000 -0.00294 -0.00287 2.54603 R13 2.07021 -0.00046 0.00000 -0.00043 -0.00043 2.06979 R14 2.88211 -0.00134 0.00000 0.00443 0.00433 2.88644 R15 2.11767 0.00714 0.00000 0.01858 0.01858 2.13625 R16 2.10107 -0.00046 0.00000 -0.00244 -0.00244 2.09863 R17 2.81784 0.00361 0.00000 0.01114 0.01122 2.82906 R18 2.10394 0.00232 0.00000 -0.00108 -0.00108 2.10286 R19 2.12816 -0.00023 0.00000 -0.00184 -0.00184 2.12633 R20 2.54839 0.00059 0.00000 -0.00438 -0.00455 2.54384 R21 2.06848 0.00021 0.00000 0.00456 0.00456 2.07304 R22 2.75878 -0.00122 0.00000 -0.00148 -0.00171 2.75706 R23 2.07827 0.00021 0.00000 -0.00339 -0.00339 2.07488 R24 2.07397 0.00021 0.00000 0.00192 0.00192 2.07588 A1 1.87887 0.00190 0.00000 0.00972 0.00978 1.88865 A2 2.04264 0.00020 0.00000 -0.00780 -0.00771 2.03494 A3 1.72321 0.00065 0.00000 0.05242 0.05230 1.77551 A4 2.36153 -0.00210 0.00000 -0.00194 -0.00209 2.35943 A5 1.34766 0.00037 0.00000 -0.02541 -0.02533 1.32232 A6 1.67904 -0.00073 0.00000 -0.01332 -0.01326 1.66578 A7 1.87444 0.00091 0.00000 0.00376 0.00373 1.87816 A8 1.89992 -0.00396 0.00000 -0.01802 -0.01819 1.88173 A9 2.03021 0.00368 0.00000 0.02044 0.01995 2.05016 A10 2.35306 0.00028 0.00000 -0.00248 -0.00294 2.35012 A11 1.86772 0.00453 0.00000 0.01928 0.01936 1.88708 A12 2.12806 -0.00216 0.00000 -0.01222 -0.01234 2.11573 A13 2.28697 -0.00237 0.00000 -0.00760 -0.00773 2.27924 A14 1.89782 -0.00320 0.00000 -0.01366 -0.01387 1.88396 A15 2.11135 0.00175 0.00000 0.00901 0.00900 2.12035 A16 2.27392 0.00145 0.00000 0.00436 0.00434 2.27827 A17 2.04761 0.00207 0.00000 0.00477 0.00499 2.05260 A18 2.06520 -0.00015 0.00000 0.00752 0.00739 2.07259 A19 2.17026 -0.00192 0.00000 -0.01242 -0.01255 2.15772 A20 1.86880 -0.00145 0.00000 0.01297 0.01213 1.88093 A21 1.79036 0.00469 0.00000 -0.00054 0.00017 1.79053 A22 2.01060 -0.00127 0.00000 -0.00978 -0.00987 2.00074 A23 1.88785 0.00015 0.00000 -0.01530 -0.01528 1.87257 A24 1.95484 0.00151 0.00000 -0.00415 -0.00369 1.95114 A25 1.94081 -0.00333 0.00000 0.01634 0.01618 1.95699 A26 1.87477 -0.00048 0.00000 -0.01377 -0.01413 1.86064 A27 1.99444 -0.00448 0.00000 -0.05270 -0.05166 1.94278 A28 1.88942 0.00195 0.00000 0.02381 0.02332 1.91274 A29 1.92871 0.00599 0.00000 0.06605 0.06577 1.99448 A30 1.90834 -0.00377 0.00000 -0.02142 -0.02080 1.88754 A31 1.86685 0.00061 0.00000 -0.00233 -0.00234 1.86451 A32 2.03496 0.00418 0.00000 0.04678 0.04628 2.08124 A33 2.10976 -0.00514 0.00000 -0.06090 -0.06130 2.04846 A34 2.13837 0.00097 0.00000 0.01486 0.01434 2.15271 A35 2.11403 -0.00556 0.00000 -0.03343 -0.03400 2.08003 A36 2.12526 0.00322 0.00000 0.02003 0.01998 2.14523 A37 2.04321 0.00235 0.00000 0.01476 0.01471 2.05793 A38 2.07594 0.00266 0.00000 0.00919 0.00865 2.08460 A39 2.15357 -0.00199 0.00000 -0.01239 -0.01237 2.14120 A40 2.05251 -0.00061 0.00000 0.00469 0.00473 2.05723 A41 2.77821 0.00099 0.00000 -0.01793 -0.01793 2.76027 D1 0.09883 -0.00119 0.00000 -0.01479 -0.01497 0.08385 D2 -3.02745 -0.00085 0.00000 -0.01361 -0.01378 -3.04123 D3 1.48246 -0.00042 0.00000 -0.02517 -0.02520 1.45727 D4 -0.05898 0.00067 0.00000 0.02280 0.02274 -0.03624 D5 3.09570 0.00037 0.00000 0.04359 0.04356 3.13926 D6 3.06322 0.00030 0.00000 0.02127 0.02119 3.08441 D7 -0.06528 -0.00001 0.00000 0.04206 0.04200 -0.02328 D8 -1.72107 0.00025 0.00000 -0.02367 -0.02371 -1.74478 D9 1.43361 -0.00005 0.00000 -0.00287 -0.00289 1.43072 D10 -2.55377 -0.00077 0.00000 0.02006 0.02034 -2.53343 D11 -0.69946 0.00110 0.00000 0.01764 0.01712 -0.68234 D12 1.65881 -0.00093 0.00000 0.02035 0.02058 1.67939 D13 -0.10267 0.00178 0.00000 0.00476 0.00479 -0.09788 D14 3.03773 0.00083 0.00000 -0.03814 -0.03851 2.99922 D15 0.06619 -0.00121 0.00000 0.01029 0.01034 0.07654 D16 -3.04695 -0.00126 0.00000 0.02796 0.02799 -3.01896 D17 -3.07389 -0.00001 0.00000 0.06448 0.06433 -3.00956 D18 0.09615 -0.00006 0.00000 0.08215 0.08198 0.17813 D19 -0.00406 0.00027 0.00000 -0.02004 -0.02011 -0.02417 D20 3.12282 0.00061 0.00000 -0.04339 -0.04345 3.07938 D21 3.10553 0.00035 0.00000 -0.03995 -0.04002 3.06551 D22 -0.05078 0.00069 0.00000 -0.06331 -0.06335 -0.11413 D23 -0.78991 0.00072 0.00000 0.00601 0.00632 -0.78358 D24 1.19536 0.00237 0.00000 -0.00634 -0.00603 1.18933 D25 -2.97660 0.00079 0.00000 0.00810 0.00861 -2.96800 D26 2.36695 0.00071 0.00000 0.01572 0.01567 2.38262 D27 -1.93097 0.00235 0.00000 0.00337 0.00331 -1.92766 D28 0.18025 0.00077 0.00000 0.01781 0.01795 0.19821 D29 0.09976 -0.00103 0.00000 -0.02558 -0.02599 0.07378 D30 -3.09509 0.00014 0.00000 0.00830 0.00769 -3.08739 D31 -3.05810 -0.00100 0.00000 -0.03573 -0.03562 -3.09373 D32 0.03023 0.00017 0.00000 -0.00185 -0.00194 0.02829 D33 1.09270 -0.00307 0.00000 -0.04005 -0.03949 1.05321 D34 -3.04423 0.00128 0.00000 -0.00060 -0.00006 -3.04429 D35 -0.96620 0.00060 0.00000 -0.01999 -0.01944 -0.98565 D36 -0.82562 -0.00783 0.00000 -0.03858 -0.03832 -0.86395 D37 1.32063 -0.00348 0.00000 0.00087 0.00111 1.32174 D38 -2.88453 -0.00416 0.00000 -0.01852 -0.01828 -2.90280 D39 -2.97054 -0.00473 0.00000 -0.04585 -0.04574 -3.01628 D40 -0.82429 -0.00037 0.00000 -0.00640 -0.00631 -0.83059 D41 1.25374 -0.00105 0.00000 -0.02579 -0.02569 1.22804 D42 2.87803 -0.00053 0.00000 -0.29353 -0.29323 2.58480 D43 -1.43390 0.00002 0.00000 -0.28509 -0.28541 -1.71931 D44 0.71952 -0.00015 0.00000 -0.29011 -0.29010 0.42942 D45 -0.76465 0.00051 0.00000 0.05827 0.05855 -0.70609 D46 2.39140 0.00031 0.00000 0.00232 0.00325 2.39465 D47 -2.95088 0.00255 0.00000 0.09063 0.09093 -2.85995 D48 0.20516 0.00234 0.00000 0.03468 0.03563 0.24079 D49 1.28195 0.00054 0.00000 0.06743 0.06751 1.34946 D50 -1.84519 0.00034 0.00000 0.01149 0.01221 -1.83298 D51 0.06814 -0.00045 0.00000 -0.06225 -0.06266 0.00548 D52 -3.11438 -0.00001 0.00000 -0.02130 -0.02220 -3.13658 D53 -3.08817 -0.00030 0.00000 -0.00598 -0.00452 -3.09269 D54 0.01250 0.00014 0.00000 0.03497 0.03594 0.04844 D55 0.30490 0.00046 0.00000 0.05144 0.05090 0.35580 D56 -2.78652 -0.00059 0.00000 0.02006 0.01937 -2.76715 D57 -2.79762 0.00001 0.00000 0.01216 0.01227 -2.78535 D58 0.39415 -0.00105 0.00000 -0.01922 -0.01926 0.37489 Item Value Threshold Converged? Maximum Force 0.007830 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.624413 0.001800 NO RMS Displacement 0.200818 0.001200 NO Predicted change in Energy=-3.690297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.328773 -0.123088 -0.327971 2 8 0 -3.229013 -1.476654 -0.699322 3 6 0 -3.173767 -2.242604 0.487138 4 6 0 -3.104811 -1.292424 1.643306 5 6 0 -3.216952 -0.037368 1.162149 6 1 0 -2.940626 -1.650301 2.659812 7 1 0 -3.264507 0.919555 1.682731 8 8 0 -3.238360 -3.452467 0.377451 9 8 0 -3.496075 0.677533 -1.228115 10 6 0 1.284483 0.009068 0.462732 11 6 0 0.207203 1.040293 0.599565 12 6 0 0.584822 2.228765 -0.282477 13 6 0 0.669384 1.711146 -1.684673 14 6 0 1.229402 0.507723 -1.908841 15 6 0 1.733335 -0.264046 -0.777898 16 1 0 -0.126761 3.073811 -0.148893 17 1 0 -0.681424 0.533664 0.118320 18 1 0 -0.004455 1.352817 1.643998 19 1 0 1.647248 -0.496625 1.364022 20 1 0 0.228984 2.328331 -2.477483 21 1 0 1.326680 0.072536 -2.912190 22 1 0 2.484777 -1.039563 -0.979470 23 1 0 1.601744 2.609485 0.012489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407123 0.000000 3 C 2.276132 1.413300 0.000000 4 C 2.302919 2.353141 1.498106 0.000000 5 C 1.496766 2.353034 2.306636 1.348797 0.000000 6 H 3.377852 3.375960 2.263999 1.090100 2.218312 7 H 2.265868 3.378944 3.381852 2.218086 1.090398 8 O 3.404491 2.250192 1.216541 2.507192 3.504157 9 O 1.216241 2.234159 3.401937 3.504122 2.510449 10 C 4.682393 4.891768 4.994658 4.727953 4.555684 11 C 3.836262 4.453057 4.713917 4.183349 3.633551 12 C 4.566126 5.333782 5.891726 5.451679 4.655726 13 C 4.603293 5.131324 5.926103 5.860155 5.124968 14 C 4.865597 5.027739 5.717771 5.885888 5.431222 15 C 5.084018 5.108962 5.440097 5.507036 5.321701 16 H 4.528257 5.534770 6.160604 5.580749 4.576849 17 H 2.763865 3.346659 3.749061 3.396025 2.800814 18 H 4.137396 4.888235 4.930508 4.075477 3.533402 19 H 5.269075 5.384772 5.201880 4.826320 4.890001 20 H 4.825711 5.440359 6.423482 6.419108 5.542375 21 H 5.328198 5.296330 6.096665 6.500290 6.103844 22 H 5.921295 5.737328 5.968028 6.179514 6.172572 23 H 5.647376 6.367058 6.824482 6.327410 5.616705 6 7 8 9 10 6 H 0.000000 7 H 2.768348 0.000000 8 O 2.923289 4.562786 0.000000 9 O 4.565448 2.930055 4.438598 0.000000 10 C 5.043037 4.796947 5.696105 5.114640 0.000000 11 C 4.625230 3.638764 5.666228 4.145634 1.497558 12 C 6.011074 4.515906 6.879580 4.467020 2.443752 13 C 6.573131 5.238466 6.796007 4.315999 2.808338 14 C 6.551244 5.767514 6.393054 4.777275 2.424056 15 C 5.965355 5.695088 6.018190 5.332541 1.347301 16 H 6.174455 4.223874 7.249234 4.273072 3.429044 17 H 4.041396 3.044439 4.742817 3.123434 2.063641 18 H 4.321076 3.288944 5.929000 4.571264 2.205088 19 H 4.904960 5.121765 5.794782 5.878061 1.095284 20 H 7.229643 5.612175 7.320570 4.261704 3.890748 21 H 7.226706 6.550552 6.639802 5.144035 3.375782 22 H 6.561431 6.631721 6.357487 6.227426 2.149483 23 H 6.766626 5.415346 7.765763 5.591001 2.658109 11 12 13 14 15 11 C 0.000000 12 C 1.527436 0.000000 13 C 2.425159 1.497075 0.000000 14 C 2.760547 2.454084 1.346142 0.000000 15 C 2.434703 2.789020 2.419838 1.458975 0.000000 16 H 2.192468 1.112788 2.202118 3.394319 3.872582 17 H 1.130456 2.153459 2.542032 2.785913 2.696407 18 H 1.110545 2.196779 3.415041 3.854770 3.391126 19 H 2.240590 3.356705 3.889089 3.448904 2.156229 20 H 3.335826 2.225889 1.097004 2.153788 3.445588 21 H 3.810801 3.480670 2.150320 1.097980 2.198604 22 H 3.465039 3.844165 3.370365 2.198588 1.098510 23 H 2.179854 1.125203 2.134635 2.871855 2.983154 16 17 18 19 20 16 H 0.000000 17 H 2.613695 0.000000 18 H 2.488219 1.859299 0.000000 19 H 4.264274 2.834782 2.495386 0.000000 20 H 2.470754 3.284488 4.241783 4.974838 0.000000 21 H 4.330814 3.664575 4.916288 4.325818 2.546078 22 H 4.942655 3.702029 4.336167 2.547193 4.321499 23 H 1.797045 3.087570 2.611687 3.387719 2.857180 21 22 23 21 H 0.000000 22 H 2.512640 0.000000 23 H 3.881432 3.883206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.630585 -1.203744 0.205495 2 8 0 -2.151464 -0.177166 1.014704 3 6 0 -2.747537 0.778997 0.161552 4 6 0 -2.458304 0.375574 -1.251924 5 6 0 -1.814242 -0.809245 -1.226619 6 1 0 -2.720556 1.022572 -2.089144 7 1 0 -1.482292 -1.452949 -2.041740 8 8 0 -3.389398 1.672116 0.681481 9 8 0 -1.172196 -2.171724 0.781809 10 6 0 2.121296 1.433316 -0.740079 11 6 0 1.712817 0.063011 -1.185153 12 6 0 2.818703 -0.908510 -0.777449 13 6 0 2.929280 -0.829683 0.713455 14 6 0 2.837255 0.369920 1.317259 15 6 0 2.625128 1.561709 0.502857 16 1 0 2.622426 -1.931791 -1.168173 17 1 0 0.817657 -0.152463 -0.529265 18 1 0 1.469306 -0.019373 -2.265535 19 1 0 1.975059 2.275209 -1.425264 20 1 0 3.043662 -1.773222 1.261239 21 1 0 2.914354 0.497794 2.405039 22 1 0 2.904474 2.533484 0.932208 23 1 0 3.797495 -0.573142 -1.219692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324019 0.4200487 0.3901735 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.4341104040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999280 0.036040 0.010010 0.006406 Ang= 4.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.834019644822E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9982 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 -0.000036515 -0.001064746 -0.000094531 2 8 -0.002506714 -0.005614102 0.001296954 3 6 -0.001017741 0.003136124 -0.001678511 4 6 0.003471702 -0.000831445 0.000033123 5 6 -0.002498989 0.000074553 0.000272793 6 1 -0.002551816 0.000293988 0.000852457 7 1 0.001877025 -0.000016639 0.000199168 8 8 0.002329101 0.001588096 -0.000894073 9 8 0.000845754 0.002146235 -0.000147284 10 6 0.000306592 0.001544300 0.000671320 11 6 0.008248793 -0.003499193 -0.008575583 12 6 0.001629167 -0.005819866 -0.000587452 13 6 -0.003361578 0.003262811 0.000531812 14 6 0.002018555 0.000712456 0.002234285 15 6 0.001434507 -0.000230236 0.000192999 16 1 -0.003984205 -0.000464832 -0.003435533 17 1 -0.008182706 0.005451934 0.008885757 18 1 0.000802793 -0.001598712 0.000847340 19 1 -0.001137507 -0.001042976 -0.000139966 20 1 0.002797475 0.000898831 -0.000910749 21 1 0.000284850 0.000165430 -0.000175807 22 1 -0.000211743 -0.000136971 -0.000191708 23 1 -0.000556800 0.001044959 0.000813191 ------------------------------------------------------------------- Cartesian Forces: Max 0.008885757 RMS 0.002817024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005307872 RMS 0.001510487 Search for a saddle point. Step number 20 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46550 -0.00050 0.01133 0.01377 0.02078 Eigenvalues --- 0.02378 0.02477 0.02745 0.03105 0.03682 Eigenvalues --- 0.03935 0.04177 0.04361 0.04993 0.05446 Eigenvalues --- 0.06153 0.06818 0.07575 0.09208 0.10009 Eigenvalues --- 0.10870 0.11125 0.11596 0.12382 0.12777 Eigenvalues --- 0.15408 0.15476 0.15749 0.18315 0.19974 Eigenvalues --- 0.21338 0.22398 0.27796 0.29666 0.30746 Eigenvalues --- 0.31543 0.32744 0.33304 0.34845 0.35095 Eigenvalues --- 0.35644 0.35702 0.36436 0.37017 0.37641 Eigenvalues --- 0.38288 0.38934 0.41086 0.42883 0.44171 Eigenvalues --- 0.46188 0.50063 0.52476 0.55496 0.69658 Eigenvalues --- 0.74505 0.79859 0.84957 0.99163 1.19344 Eigenvalues --- 1.40475 4.79003 7.01116 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.47721 -0.45108 -0.40031 -0.33118 0.24169 A3 D9 A6 R4 A4 1 -0.22883 0.18854 0.11646 -0.11448 0.11280 RFO step: Lambda0=8.349678407D-07 Lambda=-1.89479068D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.14316488 RMS(Int)= 0.02214187 Iteration 2 RMS(Cart)= 0.08360994 RMS(Int)= 0.00180291 Iteration 3 RMS(Cart)= 0.00328434 RMS(Int)= 0.00019850 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00019850 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65908 0.00199 0.00000 0.00516 0.00517 2.66425 R2 2.82848 0.00055 0.00000 0.00528 0.00518 2.83366 R3 2.29836 0.00141 0.00000 0.00129 0.00129 2.29966 R4 5.22295 0.00018 0.00000 0.27526 0.27526 5.49821 R5 2.67075 -0.00334 0.00000 -0.00646 -0.00634 2.66441 R6 2.83101 -0.00005 0.00000 0.00053 0.00058 2.83159 R7 2.29893 -0.00162 0.00000 0.00152 0.00152 2.30045 R8 2.54886 -0.00048 0.00000 -0.00270 -0.00277 2.54608 R9 2.05999 0.00031 0.00000 -0.00117 -0.00117 2.05882 R10 2.06055 0.00000 0.00000 0.00077 0.00077 2.06132 R11 2.82998 -0.00070 0.00000 -0.00306 -0.00300 2.82698 R12 2.54603 0.00009 0.00000 -0.00010 -0.00010 2.54593 R13 2.06979 -0.00001 0.00000 0.00040 0.00040 2.07018 R14 2.88644 -0.00055 0.00000 -0.00579 -0.00588 2.88055 R15 2.13625 0.00047 0.00000 -0.00457 -0.00457 2.13168 R16 2.09863 0.00019 0.00000 0.00217 0.00217 2.10080 R17 2.82906 -0.00258 0.00000 -0.00685 -0.00680 2.82226 R18 2.10286 0.00178 0.00000 -0.00049 -0.00049 2.10237 R19 2.12633 0.00006 0.00000 0.00007 0.00007 2.12639 R20 2.54384 0.00101 0.00000 -0.00200 -0.00199 2.54185 R21 2.07304 0.00004 0.00000 -0.00248 -0.00248 2.07056 R22 2.75706 0.00052 0.00000 0.00299 0.00296 2.76002 R23 2.07488 0.00012 0.00000 0.00091 0.00091 2.07579 R24 2.07588 -0.00001 0.00000 -0.00042 -0.00042 2.07546 A1 1.88865 0.00000 0.00000 -0.00476 -0.00471 1.88394 A2 2.03494 0.00117 0.00000 -0.00294 -0.00264 2.03230 A3 1.77551 0.00011 0.00000 0.06064 0.06040 1.83591 A4 2.35943 -0.00117 0.00000 0.00792 0.00750 2.36694 A5 1.32232 0.00016 0.00000 -0.02633 -0.02578 1.29654 A6 1.66578 -0.00075 0.00000 -0.02893 -0.02853 1.63726 A7 1.87816 -0.00111 0.00000 -0.00059 -0.00091 1.87726 A8 1.88173 0.00213 0.00000 0.00460 0.00437 1.88610 A9 2.05016 -0.00216 0.00000 -0.01001 -0.00995 2.04021 A10 2.35012 0.00006 0.00000 0.00461 0.00465 2.35478 A11 1.88708 -0.00079 0.00000 -0.00540 -0.00578 1.88130 A12 2.11573 0.00101 0.00000 0.01023 0.01042 2.12615 A13 2.27924 -0.00020 0.00000 -0.00488 -0.00469 2.27455 A14 1.88396 -0.00014 0.00000 0.00425 0.00373 1.88769 A15 2.12035 0.00042 0.00000 -0.00826 -0.00801 2.11234 A16 2.27827 -0.00027 0.00000 0.00413 0.00439 2.28266 A17 2.05260 0.00063 0.00000 0.00068 0.00065 2.05325 A18 2.07259 -0.00043 0.00000 0.00407 0.00403 2.07662 A19 2.15772 -0.00018 0.00000 -0.00510 -0.00513 2.15258 A20 1.88093 -0.00137 0.00000 0.00227 0.00209 1.88302 A21 1.79053 0.00487 0.00000 0.01051 0.01065 1.80118 A22 2.00074 -0.00118 0.00000 -0.00122 -0.00122 1.99952 A23 1.87257 -0.00019 0.00000 -0.00800 -0.00797 1.86460 A24 1.95114 0.00213 0.00000 0.00489 0.00492 1.95606 A25 1.95699 -0.00403 0.00000 -0.00845 -0.00849 1.94851 A26 1.86064 0.00415 0.00000 0.01810 0.01818 1.87882 A27 1.94278 -0.00072 0.00000 0.01651 0.01679 1.95956 A28 1.91274 -0.00099 0.00000 -0.00332 -0.00371 1.90903 A29 1.99448 -0.00196 0.00000 -0.04449 -0.04458 1.94990 A30 1.88754 -0.00205 0.00000 0.01480 0.01473 1.90226 A31 1.86451 0.00142 0.00000 -0.00089 -0.00089 1.86362 A32 2.08124 -0.00304 0.00000 -0.01025 -0.01045 2.07079 A33 2.04846 0.00227 0.00000 0.02431 0.02389 2.07235 A34 2.15271 0.00081 0.00000 -0.01227 -0.01268 2.14003 A35 2.08003 0.00124 0.00000 0.00923 0.00926 2.08929 A36 2.14523 -0.00070 0.00000 -0.00378 -0.00383 2.14140 A37 2.05793 -0.00054 0.00000 -0.00544 -0.00549 2.05243 A38 2.08460 -0.00001 0.00000 -0.00034 -0.00043 2.08417 A39 2.14120 0.00017 0.00000 0.00592 0.00594 2.14714 A40 2.05723 -0.00017 0.00000 -0.00573 -0.00571 2.05152 A41 2.76027 0.00089 0.00000 -0.01868 -0.01868 2.74159 D1 0.08385 -0.00075 0.00000 -0.00967 -0.00961 0.07424 D2 -3.04123 -0.00099 0.00000 -0.02133 -0.02120 -3.06243 D3 1.45727 -0.00055 0.00000 -0.02052 -0.02080 1.43646 D4 -0.03624 0.00023 0.00000 0.03888 0.03891 0.00267 D5 3.13926 -0.00029 0.00000 0.03548 0.03556 -3.10836 D6 3.08441 0.00057 0.00000 0.05347 0.05356 3.13797 D7 -0.02328 0.00005 0.00000 0.05007 0.05021 0.02693 D8 -1.74478 0.00007 0.00000 -0.01940 -0.01961 -1.76439 D9 1.43072 -0.00045 0.00000 -0.02280 -0.02296 1.40776 D10 -2.53343 0.00013 0.00000 0.03019 0.03044 -2.50299 D11 -0.68234 0.00014 0.00000 0.00908 0.00821 -0.67413 D12 1.67939 -0.00090 0.00000 0.02815 0.02878 1.70817 D13 -0.09788 0.00089 0.00000 -0.02036 -0.02041 -0.11829 D14 2.99922 0.00137 0.00000 -0.03530 -0.03521 2.96401 D15 0.07654 -0.00071 0.00000 0.04549 0.04550 0.12204 D16 -3.01896 -0.00093 0.00000 0.04667 0.04670 -2.97226 D17 -3.00956 -0.00124 0.00000 0.06467 0.06470 -2.94485 D18 0.17813 -0.00145 0.00000 0.06585 0.06590 0.24403 D19 -0.02417 0.00040 0.00000 -0.04988 -0.04983 -0.07400 D20 3.07938 0.00100 0.00000 -0.04639 -0.04637 3.03301 D21 3.06551 0.00068 0.00000 -0.05066 -0.05063 3.01488 D22 -0.11413 0.00129 0.00000 -0.04718 -0.04716 -0.16129 D23 -0.78358 0.00199 0.00000 0.00941 0.00936 -0.77423 D24 1.18933 0.00341 0.00000 0.00600 0.00600 1.19532 D25 -2.96800 0.00111 0.00000 0.00208 0.00212 -2.96588 D26 2.38262 0.00138 0.00000 0.02438 0.02435 2.40697 D27 -1.92766 0.00281 0.00000 0.02097 0.02099 -1.90667 D28 0.19821 0.00051 0.00000 0.01705 0.01711 0.21532 D29 0.07378 0.00081 0.00000 0.00942 0.00936 0.08314 D30 -3.08739 -0.00026 0.00000 -0.00044 -0.00044 -3.08783 D31 -3.09373 0.00144 0.00000 -0.00619 -0.00619 -3.09992 D32 0.02829 0.00037 0.00000 -0.01606 -0.01599 0.01229 D33 1.05321 -0.00040 0.00000 -0.01304 -0.01297 1.04024 D34 -3.04429 -0.00045 0.00000 -0.04562 -0.04549 -3.08978 D35 -0.98565 0.00024 0.00000 -0.03874 -0.03865 -1.02430 D36 -0.86395 -0.00526 0.00000 -0.02243 -0.02242 -0.88637 D37 1.32174 -0.00531 0.00000 -0.05501 -0.05494 1.26680 D38 -2.90280 -0.00462 0.00000 -0.04813 -0.04810 -2.95091 D39 -3.01628 -0.00144 0.00000 -0.00950 -0.00951 -3.02579 D40 -0.83059 -0.00149 0.00000 -0.04208 -0.04203 -0.87262 D41 1.22804 -0.00080 0.00000 -0.03520 -0.03519 1.19285 D42 2.58480 -0.00052 0.00000 -0.32072 -0.32066 2.26415 D43 -1.71931 0.00001 0.00000 -0.31664 -0.31676 -2.03607 D44 0.42942 -0.00002 0.00000 -0.32140 -0.32135 0.10807 D45 -0.70609 0.00005 0.00000 0.01472 0.01458 -0.69151 D46 2.39465 0.00126 0.00000 0.06149 0.06177 2.45642 D47 -2.85995 -0.00081 0.00000 0.00941 0.00937 -2.85057 D48 0.24079 0.00040 0.00000 0.05618 0.05657 0.29736 D49 1.34946 0.00005 0.00000 0.02793 0.02792 1.37738 D50 -1.83298 0.00126 0.00000 0.07471 0.07511 -1.75787 D51 0.00548 0.00003 0.00000 -0.00461 -0.00463 0.00085 D52 -3.13658 0.00021 0.00000 0.00821 0.00806 -3.12852 D53 -3.09269 -0.00129 0.00000 -0.05523 -0.05465 3.13584 D54 0.04844 -0.00110 0.00000 -0.04242 -0.04197 0.00647 D55 0.35580 -0.00112 0.00000 -0.01085 -0.01076 0.34505 D56 -2.76715 -0.00011 0.00000 -0.00159 -0.00161 -2.76876 D57 -2.78535 -0.00129 0.00000 -0.02302 -0.02280 -2.80815 D58 0.37489 -0.00028 0.00000 -0.01376 -0.01366 0.36123 Item Value Threshold Converged? Maximum Force 0.005308 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.652700 0.001800 NO RMS Displacement 0.219105 0.001200 NO Predicted change in Energy=-1.322013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.504217 -0.070498 -0.159091 2 8 0 -3.470717 -1.363224 -0.720733 3 6 0 -3.238360 -2.276683 0.327859 4 6 0 -2.957523 -1.492576 1.573471 5 6 0 -3.175650 -0.191671 1.298951 6 1 0 -2.595232 -1.969974 2.483308 7 1 0 -3.172214 0.684114 1.949217 8 8 0 -3.365788 -3.458845 0.066730 9 8 0 -3.781636 0.841794 -0.915180 10 6 0 1.205988 0.119309 0.555405 11 6 0 0.186656 1.214247 0.555497 12 6 0 0.656208 2.291186 -0.415732 13 6 0 0.781321 1.661458 -1.764161 14 6 0 1.281776 0.415907 -1.850273 15 6 0 1.686824 -0.286958 -0.635740 16 1 0 -0.026125 3.169726 -0.433303 17 1 0 -0.716670 0.725262 0.089272 18 1 0 -0.044947 1.629962 1.560189 19 1 0 1.495883 -0.336106 1.508645 20 1 0 0.467726 2.234055 -2.644124 21 1 0 1.414025 -0.105483 -2.808020 22 1 0 2.399703 -1.115622 -0.742297 23 1 0 1.665505 2.670206 -0.093512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409860 0.000000 3 C 2.274875 1.409944 0.000000 4 C 2.307152 2.354458 1.498414 0.000000 5 C 1.499508 2.353449 2.300919 1.347329 0.000000 6 H 3.378836 3.376463 2.270164 1.089480 2.214034 7 H 2.263763 3.377770 3.376314 2.219292 1.090806 8 O 3.398684 2.241146 1.217346 2.510609 3.496990 9 O 1.216926 2.235304 3.400764 3.510246 2.517468 10 C 4.767868 5.069320 5.054185 4.579242 4.455146 11 C 3.972876 4.652794 4.895830 4.271888 3.719467 12 C 4.790882 5.520801 6.048638 5.597574 4.877279 13 C 4.893031 5.321397 6.003611 5.921712 5.336137 14 C 5.099256 5.198784 5.694377 5.773733 5.491394 15 C 5.217370 5.269326 5.398608 5.282432 5.234096 16 H 4.761446 5.700479 6.368767 5.861510 4.921301 17 H 2.909525 3.550022 3.927789 3.484692 2.889753 18 H 4.220667 5.088974 5.194073 4.270072 3.631513 19 H 5.277584 5.540055 5.251015 4.601570 4.678467 20 H 5.221369 5.670202 6.550918 6.588492 5.891195 21 H 5.586336 5.458881 6.016023 6.342864 6.159525 22 H 6.024009 5.875678 5.855002 5.848482 6.008738 23 H 5.851647 6.560696 6.978335 6.440495 5.793623 6 7 8 9 10 6 H 0.000000 7 H 2.768094 0.000000 8 O 2.941146 4.554704 0.000000 9 O 4.567638 2.932750 4.430865 0.000000 10 C 4.746703 4.629295 5.826073 5.249857 0.000000 11 C 4.647001 3.674984 5.890377 4.248406 1.495971 12 C 6.093749 4.778334 7.033638 4.695173 2.441806 13 C 6.529120 5.511335 6.838726 4.713088 2.817615 14 C 6.285185 5.860553 6.347319 5.166616 2.425078 15 C 5.558508 5.588849 6.006931 5.590727 1.347249 16 H 6.443869 4.663962 7.439175 4.444698 3.435214 17 H 4.065059 3.080712 4.952281 3.227463 2.069076 18 H 4.507287 3.290254 6.257344 4.550989 2.203747 19 H 4.511842 4.798550 5.955372 5.925756 1.095495 20 H 7.303844 6.062200 7.379273 4.794239 3.905659 21 H 6.895551 6.654949 6.508136 5.610265 3.377341 22 H 6.006981 6.444343 6.275835 6.486163 2.152681 23 H 6.806258 5.614341 7.931257 5.804272 2.671951 11 12 13 14 15 11 C 0.000000 12 C 1.524323 0.000000 13 C 2.436070 1.493477 0.000000 14 C 2.761225 2.442522 1.345091 0.000000 15 C 2.433755 2.785211 2.426849 1.460539 0.000000 16 H 2.201567 1.112529 2.167492 3.361834 3.863139 17 H 1.128038 2.142881 2.560401 2.802021 2.706846 18 H 1.111695 2.198431 3.425641 3.855564 3.390533 19 H 2.241910 3.363174 3.900272 3.448724 2.153430 20 H 3.369953 2.237079 1.095693 2.144421 3.446058 21 H 3.815936 3.470065 2.147565 1.098460 2.196851 22 H 3.465564 3.840932 3.372765 2.196122 1.098287 23 H 2.174401 1.125239 2.142527 2.883629 3.006540 16 17 18 19 20 16 H 0.000000 17 H 2.593326 0.000000 18 H 2.518976 1.852914 0.000000 19 H 4.287019 2.834875 2.498446 0.000000 20 H 2.450938 3.339267 4.278319 4.990825 0.000000 21 H 4.294217 3.691110 4.921546 4.323596 2.528988 22 H 4.933997 3.713777 4.337739 2.547798 4.309271 23 H 1.796271 3.080742 2.596629 3.410804 2.851407 21 22 23 21 H 0.000000 22 H 2.501830 0.000000 23 H 3.890532 3.910557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.773879 -1.226076 0.134360 2 8 0 -2.285849 -0.228971 0.989564 3 6 0 -2.744614 0.830764 0.180590 4 6 0 -2.350716 0.538644 -1.235303 5 6 0 -1.832550 -0.704567 -1.270315 6 1 0 -2.455363 1.281306 -2.025536 7 1 0 -1.514639 -1.320581 -2.112524 8 8 0 -3.394115 1.701588 0.729904 9 8 0 -1.409095 -2.259210 0.663960 10 6 0 2.166359 1.232170 -0.944581 11 6 0 1.852517 -0.217797 -1.137006 12 6 0 2.971567 -1.028497 -0.493536 13 6 0 3.017372 -0.667045 0.954817 14 6 0 2.833674 0.618683 1.304713 15 6 0 2.594782 1.622950 0.271489 16 1 0 2.837631 -2.123086 -0.640696 17 1 0 0.932774 -0.368802 -0.501601 18 1 0 1.674696 -0.515960 -2.193104 19 1 0 2.003317 1.925557 -1.776891 20 1 0 3.205131 -1.457978 1.689470 21 1 0 2.865808 0.959991 2.348309 22 1 0 2.802948 2.671259 0.524369 23 1 0 3.953102 -0.754333 -0.970595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2085738 0.4052668 0.3743829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.6816991738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.028843 0.009249 0.005270 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.840952321315E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9982 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 -0.000985104 -0.002584187 -0.000374093 2 8 -0.002786300 -0.001240745 0.000482560 3 6 -0.000308364 -0.000407980 -0.001092437 4 6 0.002052359 -0.001524208 -0.001530065 5 6 -0.001988188 0.004391399 -0.001787428 6 1 -0.003238514 -0.000855064 0.001611798 7 1 0.002859179 -0.000247163 -0.000032988 8 8 0.003213489 0.001692091 0.000381152 9 8 0.001162504 0.000572344 0.002143810 10 6 0.000075701 -0.000557121 0.000030569 11 6 0.006602880 -0.003775383 -0.007583699 12 6 -0.000116106 0.000647777 -0.001324913 13 6 0.002595556 -0.000498038 0.000858372 14 6 0.003464795 -0.003099535 0.001211960 15 6 0.000386928 0.001734373 -0.001360573 16 1 -0.004821015 0.000339621 0.000315437 17 1 -0.008516824 0.004802644 0.007601237 18 1 0.001256259 -0.001158926 0.000421843 19 1 -0.001033488 -0.000246413 0.000120620 20 1 0.000444262 0.001776785 0.000090329 21 1 0.000164954 -0.000079647 -0.000121615 22 1 -0.000299969 -0.000324218 0.000252362 23 1 -0.000184993 0.000641594 -0.000314238 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516824 RMS 0.002510058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006129709 RMS 0.001448010 Search for a saddle point. Step number 21 out of a maximum of 133 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 --- -0.46497 0.00065 0.01140 0.01378 0.02083 Eigenvalues --- 0.02382 0.02493 0.02745 0.03113 0.03701 Eigenvalues --- 0.03941 0.04184 0.04372 0.04993 0.05447 Eigenvalues --- 0.06176 0.06857 0.07607 0.09241 0.10029 Eigenvalues --- 0.10878 0.11128 0.11595 0.12403 0.12796 Eigenvalues --- 0.15397 0.15473 0.15727 0.18301 0.19854 Eigenvalues --- 0.21363 0.22391 0.27765 0.29656 0.30709 Eigenvalues --- 0.31497 0.32723 0.33279 0.34834 0.35089 Eigenvalues --- 0.35643 0.35686 0.36449 0.37016 0.37642 Eigenvalues --- 0.38248 0.38903 0.40996 0.42931 0.44171 Eigenvalues --- 0.46134 0.49942 0.52481 0.55483 0.69591 Eigenvalues --- 0.74520 0.79845 0.84713 0.99150 1.19345 Eigenvalues --- 1.40433 4.78589 6.99154 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.47167 -0.45165 -0.40570 -0.33076 0.24164 A3 D9 A6 R4 A4 1 -0.22855 0.18827 0.11805 -0.11546 0.11505 RFO step: Lambda0=2.494922013D-06 Lambda=-1.04322329D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12254938 RMS(Int)= 0.00462980 Iteration 2 RMS(Cart)= 0.00694971 RMS(Int)= 0.00006612 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00006509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66425 0.00066 0.00000 0.00057 0.00053 2.66478 R2 2.83366 -0.00164 0.00000 -0.00185 -0.00190 2.83176 R3 2.29966 -0.00117 0.00000 -0.00173 -0.00173 2.29793 R4 5.49821 0.00009 0.00000 0.15231 0.15231 5.65052 R5 2.66441 -0.00073 0.00000 0.00335 0.00338 2.66779 R6 2.83159 -0.00058 0.00000 0.00082 0.00087 2.83246 R7 2.30045 -0.00206 0.00000 -0.00075 -0.00075 2.29970 R8 2.54608 0.00168 0.00000 0.00242 0.00244 2.54852 R9 2.05882 0.00064 0.00000 0.00223 0.00223 2.06105 R10 2.06132 -0.00021 0.00000 -0.00116 -0.00116 2.06017 R11 2.82698 0.00033 0.00000 -0.00035 -0.00034 2.82664 R12 2.54593 0.00031 0.00000 0.00101 0.00102 2.54695 R13 2.07018 -0.00007 0.00000 0.00010 0.00010 2.07029 R14 2.88055 0.00022 0.00000 0.00177 0.00176 2.88231 R15 2.13168 0.00178 0.00000 0.00333 0.00333 2.13502 R16 2.10080 -0.00031 0.00000 -0.00036 -0.00036 2.10044 R17 2.82226 0.00024 0.00000 0.00121 0.00121 2.82347 R18 2.10237 0.00322 0.00000 0.00405 0.00405 2.10642 R19 2.12639 -0.00004 0.00000 -0.00128 -0.00128 2.12511 R20 2.54185 0.00339 0.00000 0.00144 0.00143 2.54329 R21 2.07056 0.00073 0.00000 0.00248 0.00248 2.07305 R22 2.76002 -0.00152 0.00000 -0.00488 -0.00488 2.75514 R23 2.07579 0.00016 0.00000 -0.00032 -0.00032 2.07547 R24 2.07546 0.00003 0.00000 0.00047 0.00047 2.07593 A1 1.88394 0.00104 0.00000 0.00238 0.00241 1.88634 A2 2.03230 0.00119 0.00000 0.00689 0.00694 2.03924 A3 1.83591 -0.00016 0.00000 0.03170 0.03160 1.86751 A4 2.36694 -0.00222 0.00000 -0.00924 -0.00933 2.35760 A5 1.29654 -0.00018 0.00000 -0.01798 -0.01793 1.27861 A6 1.63726 -0.00083 0.00000 -0.01363 -0.01376 1.62349 A7 1.87726 -0.00051 0.00000 -0.00034 -0.00043 1.87683 A8 1.88610 0.00032 0.00000 -0.00217 -0.00216 1.88394 A9 2.04021 0.00047 0.00000 0.00337 0.00337 2.04358 A10 2.35478 -0.00079 0.00000 -0.00141 -0.00143 2.35335 A11 1.88130 0.00029 0.00000 0.00145 0.00135 1.88265 A12 2.12615 -0.00032 0.00000 -0.01037 -0.01051 2.11564 A13 2.27455 0.00002 0.00000 0.01024 0.01011 2.28466 A14 1.88769 -0.00091 0.00000 -0.00216 -0.00224 1.88545 A15 2.11234 0.00124 0.00000 0.00227 0.00229 2.11462 A16 2.28266 -0.00033 0.00000 0.00019 0.00021 2.28286 A17 2.05325 0.00156 0.00000 0.00091 0.00090 2.05415 A18 2.07662 -0.00139 0.00000 -0.00462 -0.00464 2.07199 A19 2.15258 -0.00014 0.00000 0.00337 0.00336 2.15594 A20 1.88302 -0.00082 0.00000 0.00995 0.00990 1.89292 A21 1.80118 0.00392 0.00000 0.00533 0.00537 1.80655 A22 1.99952 -0.00102 0.00000 -0.00833 -0.00832 1.99120 A23 1.86460 0.00082 0.00000 -0.00375 -0.00380 1.86079 A24 1.95606 0.00101 0.00000 -0.00595 -0.00589 1.95017 A25 1.94851 -0.00357 0.00000 0.00397 0.00396 1.95246 A26 1.87882 0.00127 0.00000 -0.00155 -0.00164 1.87718 A27 1.95956 -0.00245 0.00000 -0.02766 -0.02754 1.93202 A28 1.90903 0.00049 0.00000 0.01091 0.01094 1.91997 A29 1.94990 0.00228 0.00000 0.02149 0.02146 1.97136 A30 1.90226 -0.00275 0.00000 -0.00425 -0.00422 1.89805 A31 1.86362 0.00106 0.00000 0.00155 0.00153 1.86514 A32 2.07079 -0.00021 0.00000 0.00859 0.00855 2.07934 A33 2.07235 -0.00125 0.00000 -0.02026 -0.02024 2.05211 A34 2.14003 0.00145 0.00000 0.01169 0.01171 2.15174 A35 2.08929 -0.00059 0.00000 -0.00054 -0.00057 2.08872 A36 2.14140 0.00037 0.00000 -0.00166 -0.00165 2.13976 A37 2.05243 0.00022 0.00000 0.00217 0.00219 2.05462 A38 2.08417 0.00033 0.00000 0.00003 0.00001 2.08417 A39 2.14714 -0.00049 0.00000 -0.00382 -0.00383 2.14331 A40 2.05152 0.00014 0.00000 0.00404 0.00403 2.05556 A41 2.74159 0.00089 0.00000 -0.01839 -0.01839 2.72320 D1 0.07424 -0.00048 0.00000 -0.01221 -0.01223 0.06202 D2 -3.06243 -0.00111 0.00000 -0.01776 -0.01777 -3.08020 D3 1.43646 -0.00050 0.00000 -0.02230 -0.02244 1.41403 D4 0.00267 -0.00075 0.00000 0.02033 0.02033 0.02301 D5 -3.10836 -0.00085 0.00000 0.01111 0.01117 -3.09720 D6 3.13797 0.00008 0.00000 0.02752 0.02742 -3.11780 D7 0.02693 -0.00002 0.00000 0.01830 0.01826 0.04518 D8 -1.76439 -0.00030 0.00000 -0.00827 -0.00828 -1.77266 D9 1.40776 -0.00040 0.00000 -0.01749 -0.01744 1.39032 D10 -2.50299 -0.00026 0.00000 0.01564 0.01575 -2.48725 D11 -0.67413 0.00084 0.00000 0.00749 0.00718 -0.66695 D12 1.70817 -0.00119 0.00000 0.00593 0.00613 1.71430 D13 -0.11829 0.00141 0.00000 0.00093 0.00092 -0.11737 D14 2.96401 0.00143 0.00000 -0.00216 -0.00210 2.96191 D15 0.12204 -0.00185 0.00000 0.01224 0.01226 0.13429 D16 -2.97226 -0.00162 0.00000 -0.01441 -0.01419 -2.98645 D17 -2.94485 -0.00196 0.00000 0.01590 0.01582 -2.92904 D18 0.24403 -0.00173 0.00000 -0.01076 -0.01063 0.23340 D19 -0.07400 0.00157 0.00000 -0.01946 -0.01946 -0.09346 D20 3.03301 0.00172 0.00000 -0.00898 -0.00906 3.02395 D21 3.01488 0.00130 0.00000 0.00946 0.00966 3.02454 D22 -0.16129 0.00145 0.00000 0.01994 0.02006 -0.14123 D23 -0.77423 0.00115 0.00000 0.00840 0.00844 -0.76579 D24 1.19532 0.00351 0.00000 0.01047 0.01054 1.20586 D25 -2.96588 0.00121 0.00000 0.01436 0.01441 -2.95147 D26 2.40697 0.00031 0.00000 0.01757 0.01756 2.42453 D27 -1.90667 0.00266 0.00000 0.01965 0.01966 -1.88701 D28 0.21532 0.00036 0.00000 0.02353 0.02353 0.23885 D29 0.08314 0.00024 0.00000 -0.00494 -0.00492 0.07822 D30 -3.08783 -0.00034 0.00000 0.00564 0.00561 -3.08223 D31 -3.09992 0.00110 0.00000 -0.01475 -0.01472 -3.11464 D32 0.01229 0.00052 0.00000 -0.00416 -0.00419 0.00810 D33 1.04024 -0.00165 0.00000 -0.01935 -0.01934 1.02090 D34 -3.08978 0.00052 0.00000 -0.01132 -0.01129 -3.10106 D35 -1.02430 0.00064 0.00000 -0.01941 -0.01939 -1.04369 D36 -0.88637 -0.00613 0.00000 -0.02813 -0.02811 -0.91448 D37 1.26680 -0.00397 0.00000 -0.02010 -0.02006 1.24674 D38 -2.95091 -0.00384 0.00000 -0.02818 -0.02816 -2.97907 D39 -3.02579 -0.00286 0.00000 -0.02686 -0.02686 -3.05265 D40 -0.87262 -0.00070 0.00000 -0.01883 -0.01881 -0.89143 D41 1.19285 -0.00057 0.00000 -0.02691 -0.02691 1.16594 D42 2.26415 -0.00075 0.00000 -0.18433 -0.18429 2.07985 D43 -2.03607 0.00035 0.00000 -0.17238 -0.17241 -2.20848 D44 0.10807 -0.00006 0.00000 -0.17981 -0.17982 -0.07175 D45 -0.69151 0.00016 0.00000 0.02186 0.02185 -0.66966 D46 2.45642 0.00045 0.00000 0.01749 0.01748 2.47390 D47 -2.85057 0.00089 0.00000 0.04375 0.04383 -2.80675 D48 0.29736 0.00118 0.00000 0.03938 0.03946 0.33682 D49 1.37738 -0.00005 0.00000 0.03166 0.03164 1.40902 D50 -1.75787 0.00024 0.00000 0.02729 0.02727 -1.73060 D51 0.00085 0.00056 0.00000 -0.01325 -0.01330 -0.01244 D52 -3.12852 -0.00001 0.00000 -0.01052 -0.01059 -3.13911 D53 3.13584 0.00025 0.00000 -0.00882 -0.00879 3.12706 D54 0.00647 -0.00032 0.00000 -0.00609 -0.00608 0.00039 D55 0.34505 -0.00112 0.00000 0.00542 0.00538 0.35042 D56 -2.76876 -0.00056 0.00000 -0.00446 -0.00450 -2.77326 D57 -2.80815 -0.00058 0.00000 0.00280 0.00277 -2.80537 D58 0.36123 -0.00002 0.00000 -0.00708 -0.00710 0.35413 Item Value Threshold Converged? Maximum Force 0.006130 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.392401 0.001800 NO RMS Displacement 0.122311 0.001200 NO Predicted change in Energy=-5.945416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593721 -0.049467 -0.055906 2 8 0 -3.613454 -1.297018 -0.712961 3 6 0 -3.268484 -2.283246 0.236426 4 6 0 -2.864347 -1.586162 1.500299 5 6 0 -3.131348 -0.272594 1.351909 6 1 0 -2.419070 -2.134984 2.330997 7 1 0 -3.076680 0.550391 2.064811 8 8 0 -3.417933 -3.445344 -0.092442 9 8 0 -3.932615 0.919666 -0.707530 10 6 0 1.156049 0.182443 0.603741 11 6 0 0.175904 1.309422 0.522334 12 6 0 0.692085 2.326056 -0.490785 13 6 0 0.848620 1.619854 -1.798134 14 6 0 1.307298 0.354622 -1.808678 15 6 0 1.656783 -0.296938 -0.552110 16 1 0 0.008673 3.204622 -0.550452 17 1 0 -0.738653 0.831077 0.062744 18 1 0 -0.052605 1.783504 1.501351 19 1 0 1.393197 -0.238935 1.586811 20 1 0 0.581005 2.170835 -2.708206 21 1 0 1.446308 -0.216666 -2.736336 22 1 0 2.339096 -1.156871 -0.593821 23 1 0 1.696431 2.715323 -0.167683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410140 0.000000 3 C 2.276182 1.411731 0.000000 4 C 2.305469 2.354418 1.498876 0.000000 5 C 1.498505 2.354901 2.303439 1.348617 0.000000 6 H 3.380309 3.375562 2.265108 1.090659 2.221362 7 H 2.263758 3.378915 3.377763 2.220048 1.090194 8 O 3.400620 2.244677 1.216947 2.509948 3.497802 9 O 1.216011 2.239549 3.404522 3.506404 2.510936 10 C 4.800961 5.164365 5.078488 4.482785 4.375910 11 C 4.048581 4.762218 4.985260 4.310910 3.758841 12 C 4.919386 5.631492 6.120508 5.649608 4.976660 13 C 5.055332 5.440207 6.026954 5.911372 5.417036 14 C 5.220678 5.304933 5.663796 5.667326 5.484915 15 C 5.279701 5.366697 5.368936 5.129824 5.152871 16 H 4.879642 5.780223 6.440158 5.950750 5.056653 17 H 2.990124 3.659916 4.016120 3.525362 2.933433 18 H 4.280692 5.203118 5.336700 4.388683 3.705203 19 H 5.253928 5.610262 5.266310 4.466451 4.530764 20 H 5.421510 5.796593 6.582421 6.610369 6.019672 21 H 5.710915 5.555394 5.944522 6.197285 6.137737 22 H 6.059208 5.955391 5.779531 5.625428 5.873123 23 H 5.970114 6.677656 7.056868 6.487344 5.877437 6 7 8 9 10 6 H 0.000000 7 H 2.777506 0.000000 8 O 2.930499 4.553690 0.000000 9 O 4.566656 2.924870 4.438078 0.000000 10 C 4.597320 4.492895 5.879355 5.306357 0.000000 11 C 4.676439 3.678949 5.991779 4.306321 1.495792 12 C 6.127203 4.887499 7.096477 4.838673 2.451189 13 C 6.467328 5.610176 6.838793 4.953775 2.815966 14 C 6.100891 5.853333 6.301827 5.384096 2.423280 15 C 5.320084 5.474661 5.989700 5.722381 1.347788 16 H 6.535141 4.837762 7.494895 4.558448 3.432520 17 H 4.094666 3.090862 5.048802 3.286725 2.074440 18 H 4.652205 3.314073 6.419225 4.547510 2.197713 19 H 4.322290 4.564133 6.020625 5.913596 1.095548 20 H 7.275581 6.227856 7.373954 5.093220 3.905556 21 H 6.655746 6.640543 6.409008 5.860044 3.376337 22 H 5.670221 6.270063 6.215454 6.607517 2.151166 23 H 6.834196 5.696802 8.007260 5.933126 2.702330 11 12 13 14 15 11 C 0.000000 12 C 1.525254 0.000000 13 C 2.435875 1.494117 0.000000 14 C 2.761397 2.449874 1.345849 0.000000 15 C 2.434713 2.795443 2.424829 1.457955 0.000000 16 H 2.184175 1.114670 2.184882 3.375212 3.870037 17 H 1.129802 2.142048 2.569917 2.813387 2.718194 18 H 1.111505 2.194888 3.424265 3.853224 3.386288 19 H 2.238821 3.374484 3.899937 3.448048 2.155881 20 H 3.367867 2.225621 1.097008 2.152970 3.449050 21 H 3.815993 3.475168 2.147152 1.098291 2.195811 22 H 3.465228 3.854095 3.373736 2.196610 1.098534 23 H 2.182816 1.124560 2.139441 2.901241 3.036951 16 17 18 19 20 16 H 0.000000 17 H 2.562854 0.000000 18 H 2.496643 1.856709 0.000000 19 H 4.282859 2.830634 2.487550 0.000000 20 H 2.460118 3.348822 4.274559 4.991373 0.000000 21 H 4.306982 3.702252 4.919900 4.323531 2.539626 22 H 4.945237 3.722305 4.330795 2.548036 4.316843 23 H 1.798459 3.087575 2.590963 3.449324 2.827525 21 22 23 21 H 0.000000 22 H 2.504282 0.000000 23 H 3.906034 3.948228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.854541 -1.233144 0.111696 2 8 0 -2.372574 -0.246310 0.975579 3 6 0 -2.734348 0.864899 0.183544 4 6 0 -2.268538 0.604769 -1.217164 5 6 0 -1.819778 -0.665689 -1.274775 6 1 0 -2.307638 1.383587 -1.979693 7 1 0 -1.491891 -1.267580 -2.122560 8 8 0 -3.378385 1.744600 0.724192 9 8 0 -1.548578 -2.297220 0.614499 10 6 0 2.185801 1.082441 -1.055750 11 6 0 1.923570 -0.390071 -1.074102 12 6 0 3.044452 -1.089679 -0.312150 13 6 0 3.058925 -0.537150 1.075974 14 6 0 2.825224 0.775223 1.261369 15 6 0 2.578663 1.634251 0.109453 16 1 0 2.908016 -2.195657 -0.338342 17 1 0 0.989737 -0.499641 -0.447682 18 1 0 1.790939 -0.814570 -2.092755 19 1 0 2.005753 1.660583 -1.968745 20 1 0 3.264281 -1.234098 1.897874 21 1 0 2.824547 1.241426 2.255802 22 1 0 2.741263 2.713776 0.231777 23 1 0 4.034705 -0.871507 -0.798397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959285 0.3994132 0.3669642 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.4259620494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.023280 0.005028 0.003519 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.848615535537E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9982 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 -0.000725619 -0.003845256 0.000677906 2 8 -0.002446519 -0.001458599 0.001206311 3 6 -0.000051419 0.002239319 -0.001299923 4 6 -0.000349334 -0.001610112 -0.000632924 5 6 -0.000047239 0.001088380 -0.001014435 6 1 -0.002684018 0.000370145 0.001377171 7 1 0.002833205 0.000074834 -0.000120227 8 8 0.003094758 0.001649364 -0.000411969 9 8 0.000322124 0.001306151 0.000021045 10 6 -0.000760391 -0.000155903 -0.001129978 11 6 0.007122693 -0.004714314 -0.007027429 12 6 -0.000445869 -0.001771978 0.000465184 13 6 0.000389349 0.001903610 0.000805227 14 6 0.002895005 0.000174936 0.000249065 15 6 -0.000153100 0.000263581 0.001138939 16 1 -0.003077365 -0.000163257 -0.002405217 17 1 -0.006982757 0.005568988 0.007830028 18 1 0.000388381 -0.001085205 0.000749458 19 1 -0.000399928 -0.000132863 -0.000097545 20 1 0.001046493 -0.000022768 -0.000336190 21 1 0.000412022 -0.000074642 -0.000228444 22 1 -0.000123466 -0.000007886 -0.000057146 23 1 -0.000257006 0.000403473 0.000241093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830028 RMS 0.002319382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005232134 RMS 0.001316603 Search for a saddle point. Step number 22 out of a maximum of 133 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 --- -0.46458 0.00005 0.01155 0.01379 0.02095 Eigenvalues --- 0.02368 0.02506 0.02746 0.03095 0.03708 Eigenvalues --- 0.03925 0.04193 0.04366 0.04992 0.05441 Eigenvalues --- 0.06185 0.06848 0.07700 0.09223 0.10025 Eigenvalues --- 0.10864 0.11137 0.11594 0.12411 0.12801 Eigenvalues --- 0.15388 0.15472 0.15722 0.18301 0.19769 Eigenvalues --- 0.21364 0.22400 0.27739 0.29613 0.30607 Eigenvalues --- 0.31470 0.32699 0.33255 0.34828 0.35085 Eigenvalues --- 0.35630 0.35679 0.36459 0.37015 0.37616 Eigenvalues --- 0.38215 0.38886 0.40943 0.42955 0.44090 Eigenvalues --- 0.46107 0.49863 0.52444 0.55460 0.69501 Eigenvalues --- 0.74531 0.79821 0.84547 0.99145 1.19329 Eigenvalues --- 1.40407 4.78413 6.97971 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.46834 -0.45252 -0.40878 -0.33016 0.24116 A3 D9 A6 R4 A4 1 -0.22872 0.18800 0.12034 -0.11798 0.11637 RFO step: Lambda0=2.800403849D-06 Lambda=-2.12986430D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.15081949 RMS(Int)= 0.02349998 Iteration 2 RMS(Cart)= 0.08929580 RMS(Int)= 0.00200449 Iteration 3 RMS(Cart)= 0.00368217 RMS(Int)= 0.00022835 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00022834 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66478 -0.00066 0.00000 0.00011 -0.00001 2.66477 R2 2.83176 -0.00061 0.00000 -0.00081 -0.00093 2.83083 R3 2.29793 0.00094 0.00000 0.00032 0.00032 2.29824 R4 5.65052 0.00011 0.00000 0.27338 0.27338 5.92390 R5 2.66779 -0.00210 0.00000 -0.00392 -0.00387 2.66392 R6 2.83246 -0.00077 0.00000 -0.00094 -0.00079 2.83167 R7 2.29970 -0.00184 0.00000 0.00096 0.00096 2.30066 R8 2.54852 -0.00066 0.00000 0.00296 0.00300 2.55151 R9 2.06105 -0.00023 0.00000 -0.00406 -0.00406 2.05699 R10 2.06017 0.00012 0.00000 0.00029 0.00029 2.06046 R11 2.82664 -0.00058 0.00000 -0.00641 -0.00637 2.82026 R12 2.54695 -0.00067 0.00000 -0.00131 -0.00120 2.54575 R13 2.07029 -0.00012 0.00000 0.00027 0.00027 2.07055 R14 2.88231 0.00019 0.00000 -0.00867 -0.00879 2.87352 R15 2.13502 0.00031 0.00000 0.00142 0.00142 2.13643 R16 2.10044 0.00012 0.00000 0.00335 0.00335 2.10379 R17 2.82347 -0.00081 0.00000 -0.00356 -0.00364 2.81983 R18 2.10642 0.00189 0.00000 -0.00277 -0.00277 2.10365 R19 2.12511 -0.00002 0.00000 0.00029 0.00029 2.12540 R20 2.54329 0.00132 0.00000 -0.00255 -0.00255 2.54073 R21 2.07305 0.00001 0.00000 -0.00080 -0.00080 2.07225 R22 2.75514 0.00020 0.00000 0.00123 0.00130 2.75644 R23 2.07547 0.00028 0.00000 0.00050 0.00050 2.07597 R24 2.07593 -0.00007 0.00000 0.00006 0.00006 2.07599 A1 1.88634 0.00077 0.00000 0.00028 0.00050 1.88684 A2 2.03924 0.00025 0.00000 -0.00646 -0.00629 2.03295 A3 1.86751 -0.00037 0.00000 0.05910 0.05863 1.92614 A4 2.35760 -0.00103 0.00000 0.00616 0.00524 2.36284 A5 1.27861 -0.00011 0.00000 -0.03910 -0.03833 1.24028 A6 1.62349 -0.00050 0.00000 -0.02929 -0.02859 1.59490 A7 1.87683 -0.00084 0.00000 0.00367 0.00338 1.88021 A8 1.88394 0.00117 0.00000 -0.00223 -0.00225 1.88169 A9 2.04358 -0.00059 0.00000 0.00069 0.00062 2.04419 A10 2.35335 -0.00058 0.00000 0.00022 0.00014 2.35349 A11 1.88265 -0.00025 0.00000 0.00317 0.00317 1.88582 A12 2.11564 0.00096 0.00000 0.02412 0.02410 2.13974 A13 2.28466 -0.00073 0.00000 -0.02745 -0.02745 2.25720 A14 1.88545 -0.00053 0.00000 -0.00368 -0.00392 1.88153 A15 2.11462 0.00104 0.00000 0.01133 0.01142 2.12605 A16 2.28286 -0.00051 0.00000 -0.00741 -0.00732 2.27554 A17 2.05415 0.00135 0.00000 0.00328 0.00313 2.05729 A18 2.07199 -0.00085 0.00000 0.00401 0.00407 2.07606 A19 2.15594 -0.00045 0.00000 -0.00766 -0.00760 2.14834 A20 1.89292 -0.00136 0.00000 0.00965 0.00929 1.90221 A21 1.80655 0.00361 0.00000 0.01221 0.01222 1.81877 A22 1.99120 -0.00051 0.00000 -0.00704 -0.00690 1.98430 A23 1.86079 0.00094 0.00000 0.00228 0.00223 1.86302 A24 1.95017 0.00135 0.00000 -0.00201 -0.00189 1.94828 A25 1.95246 -0.00380 0.00000 -0.01321 -0.01324 1.93922 A26 1.87718 0.00256 0.00000 0.02069 0.02027 1.89745 A27 1.93202 -0.00065 0.00000 0.00706 0.00743 1.93945 A28 1.91997 -0.00051 0.00000 0.00005 -0.00007 1.91990 A29 1.97136 -0.00034 0.00000 -0.03182 -0.03171 1.93965 A30 1.89805 -0.00229 0.00000 0.00506 0.00501 1.90306 A31 1.86514 0.00112 0.00000 -0.00102 -0.00115 1.86400 A32 2.07934 -0.00118 0.00000 0.00294 0.00252 2.08186 A33 2.05211 0.00107 0.00000 0.00596 0.00603 2.05813 A34 2.15174 0.00011 0.00000 -0.00895 -0.00887 2.14286 A35 2.08872 -0.00020 0.00000 0.00289 0.00265 2.09137 A36 2.13976 0.00018 0.00000 -0.00071 -0.00070 2.13906 A37 2.05462 0.00002 0.00000 -0.00247 -0.00246 2.05217 A38 2.08417 0.00042 0.00000 0.00156 0.00141 2.08559 A39 2.14331 -0.00017 0.00000 0.00616 0.00617 2.14948 A40 2.05556 -0.00027 0.00000 -0.00799 -0.00798 2.04757 A41 2.72320 0.00093 0.00000 -0.03381 -0.03381 2.68940 D1 0.06202 -0.00036 0.00000 -0.02462 -0.02471 0.03731 D2 -3.08020 -0.00110 0.00000 -0.05421 -0.05414 -3.13434 D3 1.41403 -0.00039 0.00000 -0.05099 -0.05122 1.36281 D4 0.02301 -0.00117 0.00000 0.02217 0.02218 0.04518 D5 -3.09720 -0.00100 0.00000 0.01156 0.01155 -3.08565 D6 -3.11780 -0.00023 0.00000 0.05957 0.05969 -3.05811 D7 0.04518 -0.00007 0.00000 0.04896 0.04907 0.09425 D8 -1.77266 -0.00056 0.00000 -0.03105 -0.03133 -1.80399 D9 1.39032 -0.00039 0.00000 -0.04166 -0.04195 1.34837 D10 -2.48725 -0.00050 0.00000 0.02226 0.02264 -2.46460 D11 -0.66695 0.00039 0.00000 -0.00052 -0.00179 -0.66874 D12 1.71430 -0.00050 0.00000 0.02661 0.02749 1.74179 D13 -0.11737 0.00157 0.00000 0.01859 0.01861 -0.09875 D14 2.96191 0.00157 0.00000 0.00103 0.00110 2.96302 D15 0.13429 -0.00230 0.00000 -0.00465 -0.00461 0.12968 D16 -2.98645 -0.00137 0.00000 0.00262 0.00274 -2.98371 D17 -2.92904 -0.00231 0.00000 0.01741 0.01739 -2.91164 D18 0.23340 -0.00139 0.00000 0.02468 0.02474 0.25815 D19 -0.09346 0.00216 0.00000 -0.01046 -0.01049 -0.10395 D20 3.02395 0.00199 0.00000 0.00186 0.00168 3.02563 D21 3.02454 0.00114 0.00000 -0.01777 -0.01761 3.00693 D22 -0.14123 0.00097 0.00000 -0.00546 -0.00544 -0.14667 D23 -0.76579 0.00144 0.00000 0.00949 0.00947 -0.75632 D24 1.20586 0.00363 0.00000 0.02162 0.02166 1.22752 D25 -2.95147 0.00110 0.00000 0.00967 0.00971 -2.94176 D26 2.42453 0.00045 0.00000 0.01785 0.01783 2.44236 D27 -1.88701 0.00264 0.00000 0.02998 0.03002 -1.85699 D28 0.23885 0.00012 0.00000 0.01803 0.01808 0.25693 D29 0.07822 0.00076 0.00000 0.01771 0.01770 0.09592 D30 -3.08223 -0.00044 0.00000 -0.00011 -0.00015 -3.08238 D31 -3.11464 0.00179 0.00000 0.00928 0.00933 -3.10530 D32 0.00810 0.00059 0.00000 -0.00853 -0.00852 -0.00042 D33 1.02090 -0.00126 0.00000 -0.03970 -0.03976 0.98115 D34 -3.10106 -0.00039 0.00000 -0.06097 -0.06096 3.12116 D35 -1.04369 0.00028 0.00000 -0.05788 -0.05785 -1.10154 D36 -0.91448 -0.00523 0.00000 -0.05907 -0.05911 -0.97359 D37 1.24674 -0.00436 0.00000 -0.08034 -0.08032 1.16642 D38 -2.97907 -0.00369 0.00000 -0.07725 -0.07721 -3.05628 D39 -3.05265 -0.00198 0.00000 -0.04303 -0.04311 -3.09576 D40 -0.89143 -0.00110 0.00000 -0.06430 -0.06431 -0.95574 D41 1.16594 -0.00044 0.00000 -0.06121 -0.06120 1.10474 D42 2.07985 -0.00043 0.00000 -0.33278 -0.33267 1.74719 D43 -2.20848 0.00000 0.00000 -0.31577 -0.31591 -2.52439 D44 -0.07175 -0.00002 0.00000 -0.32477 -0.32475 -0.39650 D45 -0.66966 0.00016 0.00000 0.05244 0.05244 -0.61722 D46 2.47390 0.00078 0.00000 0.07710 0.07718 2.55108 D47 -2.80675 -0.00060 0.00000 0.04947 0.04963 -2.75712 D48 0.33682 0.00002 0.00000 0.07413 0.07437 0.41119 D49 1.40902 -0.00027 0.00000 0.06696 0.06694 1.47596 D50 -1.73060 0.00035 0.00000 0.09163 0.09168 -1.63892 D51 -0.01244 0.00045 0.00000 -0.03109 -0.03103 -0.04347 D52 -3.13911 0.00020 0.00000 -0.00788 -0.00789 3.13618 D53 3.12706 -0.00020 0.00000 -0.05723 -0.05701 3.07004 D54 0.00039 -0.00045 0.00000 -0.03402 -0.03387 -0.03348 D55 0.35042 -0.00128 0.00000 -0.00846 -0.00842 0.34200 D56 -2.77326 -0.00014 0.00000 0.00832 0.00826 -2.76501 D57 -2.80537 -0.00105 0.00000 -0.03054 -0.03042 -2.83579 D58 0.35413 0.00010 0.00000 -0.01376 -0.01374 0.34039 Item Value Threshold Converged? Maximum Force 0.005232 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.781269 0.001800 NO RMS Displacement 0.228708 0.001200 NO Predicted change in Energy=-1.562137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737375 -0.041481 0.167511 2 8 0 -3.881144 -1.192162 -0.634826 3 6 0 -3.335852 -2.281235 0.074953 4 6 0 -2.705448 -1.744855 1.324055 5 6 0 -3.018302 -0.435006 1.421349 6 1 0 -2.088374 -2.357234 1.979088 7 1 0 -2.833753 0.277451 2.225838 8 8 0 -3.538990 -3.394311 -0.374483 9 8 0 -4.166685 0.998566 -0.294100 10 6 0 1.048134 0.310666 0.689432 11 6 0 0.146218 1.478358 0.465027 12 6 0 0.745725 2.366426 -0.613933 13 6 0 0.962823 1.547405 -1.842227 14 6 0 1.331151 0.260344 -1.717805 15 6 0 1.566125 -0.302177 -0.392662 16 1 0 0.089028 3.240161 -0.825013 17 1 0 -0.792511 1.024055 0.028514 18 1 0 -0.079843 2.053459 1.391065 19 1 0 1.215099 -0.041408 1.713493 20 1 0 0.837223 2.037568 -2.815093 21 1 0 1.500503 -0.392601 -2.584874 22 1 0 2.195190 -1.200665 -0.330674 23 1 0 1.733594 2.778261 -0.268257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410136 0.000000 3 C 2.277341 1.409684 0.000000 4 C 2.303031 2.350521 1.498456 0.000000 5 C 1.498011 2.354918 2.306985 1.350203 0.000000 6 H 3.371013 3.376976 2.277655 1.088511 2.206989 7 H 2.270454 3.382336 3.380131 2.217971 1.090347 8 O 3.402144 2.243726 1.217455 2.510086 3.500516 9 O 1.216178 2.235378 3.403465 3.504283 2.513300 10 C 4.826749 5.320708 5.129802 4.326348 4.198527 11 C 4.180996 4.955906 5.139213 4.388511 3.819647 12 C 5.148481 5.837115 6.223712 5.706928 5.114518 13 C 5.353080 5.694476 6.067344 5.858372 5.516360 14 C 5.416223 5.518210 5.608433 5.437634 5.408839 15 C 5.339369 5.524804 5.307044 4.824393 4.932063 16 H 5.137669 5.953480 6.559387 6.105569 5.311167 17 H 3.134791 3.858924 4.170813 3.606192 3.003830 18 H 4.389008 5.393346 5.578827 4.617951 3.850703 19 H 5.188165 5.728048 5.330365 4.292328 4.261684 20 H 5.843400 6.119453 6.664756 6.632479 6.239081 21 H 5.927417 5.779628 5.833690 5.899012 6.039140 22 H 6.065247 6.083947 5.650185 5.201012 5.553046 23 H 6.170279 6.886502 7.170465 6.534456 5.979997 6 7 8 9 10 6 H 0.000000 7 H 2.749190 0.000000 8 O 2.952815 4.554214 0.000000 9 O 4.555014 2.940545 4.438223 0.000000 10 C 4.314926 4.175009 5.991701 5.351157 0.000000 11 C 4.690155 3.663723 6.166721 4.405407 1.492419 12 C 6.088419 5.024021 7.183468 5.109316 2.452827 13 C 6.257672 5.707532 6.844060 5.386072 2.818882 14 C 5.675551 5.735769 6.235327 5.726963 2.424338 15 C 4.817034 5.152809 5.968570 5.879350 1.347151 16 H 6.628341 5.160232 7.575072 4.839186 3.434439 17 H 4.113043 3.090683 5.217999 3.389659 2.081757 18 H 4.882026 3.381578 6.690370 4.544762 2.191335 19 H 4.043083 4.093577 6.180855 5.837429 1.095690 20 H 7.131449 6.479588 7.390070 5.698599 3.912590 21 H 6.129402 6.509815 6.268379 6.268972 3.379393 22 H 5.002157 5.831882 6.139611 6.731375 2.154176 23 H 6.784637 5.773666 8.118625 6.162895 2.734236 11 12 13 14 15 11 C 0.000000 12 C 1.520601 0.000000 13 C 2.448474 1.492190 0.000000 14 C 2.766293 2.448844 1.344497 0.000000 15 C 2.433530 2.800617 2.426142 1.458645 0.000000 16 H 2.184359 1.113202 2.159551 3.349516 3.862240 17 H 1.130551 2.140296 2.618160 2.853563 2.738511 18 H 1.113279 2.190783 3.434736 3.856323 3.382293 19 H 2.238496 3.381552 3.902706 3.446495 2.151072 20 H 3.398439 2.227470 1.096587 2.146282 3.445848 21 H 3.825764 3.473691 2.145752 1.098557 2.195057 22 H 3.465341 3.860741 3.369779 2.192086 1.098566 23 H 2.178810 1.124715 2.141606 2.933096 3.087493 16 17 18 19 20 16 H 0.000000 17 H 2.533130 0.000000 18 H 2.519481 1.850435 0.000000 19 H 4.298925 2.829287 2.483808 0.000000 20 H 2.442630 3.430647 4.305000 4.997301 0.000000 21 H 4.276252 3.754280 4.928366 4.322124 2.529557 22 H 4.939760 3.742292 4.327757 2.546188 4.301460 23 H 1.796643 3.089743 2.562663 3.485212 2.799728 21 22 23 21 H 0.000000 22 H 2.493386 0.000000 23 H 3.933880 4.006097 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.991410 -1.237589 0.062575 2 8 0 -2.546505 -0.272798 0.928329 3 6 0 -2.718822 0.916599 0.191544 4 6 0 -2.114325 0.708000 -1.163609 5 6 0 -1.762854 -0.591355 -1.269409 6 1 0 -1.984838 1.518130 -1.878996 7 1 0 -1.385777 -1.153786 -2.124008 8 8 0 -3.362619 1.806500 0.716708 9 8 0 -1.782493 -2.337083 0.538552 10 6 0 2.211361 0.761606 -1.217051 11 6 0 2.038323 -0.687936 -0.906886 12 6 0 3.155835 -1.131555 0.024027 13 6 0 3.139501 -0.264998 1.238705 14 6 0 2.811661 1.033134 1.116043 15 6 0 2.530658 1.588939 -0.202958 16 1 0 3.048819 -2.205740 0.295858 17 1 0 1.079834 -0.731260 -0.308916 18 1 0 1.976426 -1.334577 -1.810995 19 1 0 2.021750 1.111869 -2.237786 20 1 0 3.423603 -0.717635 2.196258 21 1 0 2.777667 1.717972 1.974337 22 1 0 2.625522 2.676880 -0.322252 23 1 0 4.150349 -1.023868 -0.490103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889231 0.3895821 0.3552207 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 420.7547104717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998972 0.044321 0.008009 0.005147 Ang= 5.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.861487860594E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9981 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 0.000813284 -0.002562419 -0.000569699 2 8 -0.002127464 -0.001490441 -0.000188651 3 6 -0.001642590 0.000806825 0.001674951 4 6 0.000111481 0.001752200 0.000105596 5 6 -0.000475822 -0.000364783 -0.002230126 6 1 -0.002110127 -0.002775154 0.001683767 7 1 0.002164324 0.000518476 -0.001195717 8 8 0.003777739 0.002586100 -0.000805498 9 8 -0.000679182 0.001349282 0.001340176 10 6 -0.000452083 -0.002688358 -0.001319576 11 6 0.003239548 -0.004797107 -0.004617338 12 6 0.001256719 0.001236644 -0.002208063 13 6 0.001828006 0.000350252 0.001482899 14 6 0.004422428 -0.002181970 0.000926473 15 6 -0.000053143 0.000965288 -0.000922726 16 1 -0.004301080 0.001654765 -0.000508876 17 1 -0.005186664 0.005767464 0.006599715 18 1 0.000516824 -0.000806253 0.000396129 19 1 -0.000496822 0.000454245 0.000282027 20 1 -0.000608974 0.000493661 -0.000248533 21 1 0.000300784 -0.000131368 -0.000169937 22 1 -0.000360853 -0.000132207 0.000546111 23 1 0.000063668 -0.000005142 -0.000053104 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599715 RMS 0.002115077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005172820 RMS 0.001364009 Search for a saddle point. Step number 23 out of a maximum of 133 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 --- -0.46375 0.00033 0.01170 0.01389 0.02119 Eigenvalues --- 0.02374 0.02524 0.02744 0.03096 0.03719 Eigenvalues --- 0.03929 0.04193 0.04390 0.04995 0.05442 Eigenvalues --- 0.06195 0.06867 0.07723 0.09228 0.10047 Eigenvalues --- 0.10859 0.11140 0.11586 0.12415 0.12801 Eigenvalues --- 0.15354 0.15471 0.15705 0.18244 0.19593 Eigenvalues --- 0.21435 0.22391 0.27706 0.29602 0.30570 Eigenvalues --- 0.31423 0.32675 0.33234 0.34823 0.35081 Eigenvalues --- 0.35612 0.35671 0.36476 0.37013 0.37616 Eigenvalues --- 0.38160 0.38865 0.40862 0.43001 0.44057 Eigenvalues --- 0.46065 0.49742 0.52447 0.55465 0.69387 Eigenvalues --- 0.74565 0.79805 0.84239 0.99128 1.19335 Eigenvalues --- 1.40354 4.77858 6.95812 Eigenvectors required to have negative eigenvalues: D11 D10 D12 A41 D8 1 -0.46051 -0.45410 -0.41548 -0.32940 0.24107 A3 D9 A6 R4 A4 1 -0.22873 0.18735 0.12167 -0.11903 0.11893 RFO step: Lambda0=3.405219177D-06 Lambda=-2.19369228D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.14323944 RMS(Int)= 0.02404903 Iteration 2 RMS(Cart)= 0.09504101 RMS(Int)= 0.00218992 Iteration 3 RMS(Cart)= 0.00408325 RMS(Int)= 0.00033692 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00033691 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 -0.00011 0.00000 0.00117 0.00094 2.66571 R2 2.83083 -0.00086 0.00000 0.00346 0.00322 2.83405 R3 2.29824 0.00088 0.00000 -0.00036 -0.00036 2.29789 R4 5.92390 0.00021 0.00000 0.27094 0.27094 6.19484 R5 2.66392 -0.00065 0.00000 0.00440 0.00452 2.66844 R6 2.83167 -0.00143 0.00000 0.00010 0.00034 2.83201 R7 2.30066 -0.00270 0.00000 -0.00100 -0.00100 2.29965 R8 2.55151 -0.00115 0.00000 -0.00461 -0.00450 2.54702 R9 2.05699 0.00138 0.00000 0.00554 0.00554 2.06253 R10 2.06046 -0.00018 0.00000 -0.00021 -0.00021 2.06024 R11 2.82026 0.00118 0.00000 0.00167 0.00162 2.82189 R12 2.54575 -0.00018 0.00000 -0.00003 -0.00002 2.54573 R13 2.07055 0.00004 0.00000 0.00070 0.00070 2.07126 R14 2.87352 0.00200 0.00000 0.00690 0.00682 2.88034 R15 2.13643 -0.00028 0.00000 -0.00496 -0.00496 2.13147 R16 2.10379 -0.00019 0.00000 0.00113 0.00113 2.10493 R17 2.81983 0.00055 0.00000 -0.00099 -0.00099 2.81884 R18 2.10365 0.00393 0.00000 0.00942 0.00942 2.11307 R19 2.12540 0.00004 0.00000 -0.00198 -0.00198 2.12343 R20 2.54073 0.00328 0.00000 0.00179 0.00186 2.54259 R21 2.07225 0.00051 0.00000 0.00299 0.00299 2.07524 R22 2.75644 -0.00088 0.00000 -0.00589 -0.00582 2.75062 R23 2.07597 0.00026 0.00000 -0.00002 -0.00002 2.07596 R24 2.07599 -0.00007 0.00000 0.00054 0.00054 2.07653 A1 1.88684 0.00042 0.00000 -0.00010 0.00003 1.88687 A2 2.03295 0.00102 0.00000 0.01858 0.01859 2.05154 A3 1.92614 -0.00037 0.00000 0.05461 0.05430 1.98044 A4 2.36284 -0.00144 0.00000 -0.01853 -0.01864 2.34420 A5 1.24028 0.00001 0.00000 -0.03239 -0.03199 1.20829 A6 1.59490 -0.00038 0.00000 -0.01716 -0.01768 1.57723 A7 1.88021 -0.00161 0.00000 -0.00646 -0.00673 1.87348 A8 1.88169 0.00182 0.00000 0.00642 0.00644 1.88813 A9 2.04419 -0.00087 0.00000 -0.00871 -0.00894 2.03525 A10 2.35349 -0.00089 0.00000 0.00506 0.00480 2.35829 A11 1.88582 -0.00097 0.00000 -0.00696 -0.00734 1.87849 A12 2.13974 -0.00106 0.00000 -0.02979 -0.03050 2.10924 A13 2.25720 0.00201 0.00000 0.03854 0.03768 2.29489 A14 1.88153 0.00061 0.00000 0.00383 0.00357 1.88510 A15 2.12605 -0.00033 0.00000 -0.00667 -0.00674 2.11931 A16 2.27554 -0.00028 0.00000 0.00317 0.00307 2.27861 A17 2.05729 0.00181 0.00000 0.00531 0.00512 2.06241 A18 2.07606 -0.00170 0.00000 -0.00979 -0.00970 2.06635 A19 2.14834 -0.00005 0.00000 0.00433 0.00443 2.15277 A20 1.90221 -0.00096 0.00000 0.01692 0.01664 1.91885 A21 1.81877 0.00292 0.00000 0.00788 0.00791 1.82668 A22 1.98430 -0.00038 0.00000 -0.01086 -0.01074 1.97356 A23 1.86302 0.00093 0.00000 -0.00077 -0.00091 1.86211 A24 1.94828 0.00084 0.00000 -0.01107 -0.01089 1.93739 A25 1.93922 -0.00316 0.00000 -0.00005 -0.00009 1.93913 A26 1.89745 0.00060 0.00000 0.00400 0.00363 1.90109 A27 1.93945 -0.00181 0.00000 -0.03320 -0.03302 1.90642 A28 1.91990 0.00045 0.00000 0.00839 0.00845 1.92836 A29 1.93965 0.00213 0.00000 0.01761 0.01767 1.95732 A30 1.90306 -0.00227 0.00000 -0.00206 -0.00199 1.90107 A31 1.86400 0.00086 0.00000 0.00575 0.00566 1.86965 A32 2.08186 0.00018 0.00000 0.01044 0.01031 2.09217 A33 2.05813 -0.00057 0.00000 -0.01595 -0.01589 2.04225 A34 2.14286 0.00039 0.00000 0.00555 0.00561 2.14848 A35 2.09137 -0.00044 0.00000 0.00234 0.00228 2.09365 A36 2.13906 0.00030 0.00000 -0.00383 -0.00380 2.13525 A37 2.05217 0.00017 0.00000 0.00161 0.00164 2.05380 A38 2.08559 0.00024 0.00000 0.00266 0.00254 2.08813 A39 2.14948 -0.00073 0.00000 -0.00983 -0.00981 2.13967 A40 2.04757 0.00048 0.00000 0.00757 0.00760 2.05517 A41 2.68940 0.00106 0.00000 -0.04253 -0.04253 2.64687 D1 0.03731 -0.00016 0.00000 -0.02132 -0.02136 0.01595 D2 -3.13434 -0.00029 0.00000 -0.02302 -0.02269 3.12616 D3 1.36281 -0.00011 0.00000 -0.04345 -0.04401 1.31880 D4 0.04518 -0.00114 0.00000 0.03678 0.03698 0.08216 D5 -3.08565 -0.00080 0.00000 0.00804 0.00865 -3.07700 D6 -3.05811 -0.00104 0.00000 0.03787 0.03756 -3.02054 D7 0.09425 -0.00070 0.00000 0.00913 0.00923 0.10349 D8 -1.80399 -0.00063 0.00000 -0.01464 -0.01474 -1.81873 D9 1.34837 -0.00029 0.00000 -0.04338 -0.04307 1.30530 D10 -2.46460 -0.00010 0.00000 0.03319 0.03375 -2.43086 D11 -0.66874 0.00046 0.00000 0.00872 0.00774 -0.66100 D12 1.74179 -0.00096 0.00000 0.00768 0.00810 1.74989 D13 -0.09875 0.00118 0.00000 -0.00021 -0.00013 -0.09888 D14 2.96302 0.00177 0.00000 0.02904 0.02942 2.99243 D15 0.12968 -0.00193 0.00000 0.02372 0.02364 0.15333 D16 -2.98371 -0.00135 0.00000 -0.03859 -0.03678 -3.02049 D17 -2.91164 -0.00271 0.00000 -0.01211 -0.01291 -2.92455 D18 0.25815 -0.00213 0.00000 -0.07442 -0.07333 0.18482 D19 -0.10395 0.00191 0.00000 -0.03565 -0.03560 -0.13955 D20 3.02563 0.00153 0.00000 -0.00366 -0.00387 3.02177 D21 3.00693 0.00120 0.00000 0.03067 0.03204 3.03897 D22 -0.14667 0.00083 0.00000 0.06265 0.06378 -0.08290 D23 -0.75632 0.00127 0.00000 0.03284 0.03292 -0.72340 D24 1.22752 0.00334 0.00000 0.04302 0.04314 1.27066 D25 -2.94176 0.00119 0.00000 0.04212 0.04222 -2.89954 D26 2.44236 0.00010 0.00000 0.03557 0.03558 2.47795 D27 -1.85699 0.00217 0.00000 0.04575 0.04580 -1.81118 D28 0.25693 0.00002 0.00000 0.04485 0.04488 0.30181 D29 0.09592 0.00019 0.00000 -0.00968 -0.00962 0.08629 D30 -3.08238 -0.00048 0.00000 0.00404 0.00396 -3.07842 D31 -3.10530 0.00136 0.00000 -0.01303 -0.01292 -3.11822 D32 -0.00042 0.00069 0.00000 0.00069 0.00067 0.00025 D33 0.98115 -0.00179 0.00000 -0.04359 -0.04356 0.93758 D34 3.12116 0.00011 0.00000 -0.04038 -0.04037 3.08079 D35 -1.10154 0.00034 0.00000 -0.04849 -0.04844 -1.14999 D36 -0.97359 -0.00517 0.00000 -0.06015 -0.06012 -1.03371 D37 1.16642 -0.00327 0.00000 -0.05694 -0.05693 1.10949 D38 -3.05628 -0.00305 0.00000 -0.06505 -0.06500 -3.12128 D39 -3.09576 -0.00239 0.00000 -0.05298 -0.05300 3.13443 D40 -0.95574 -0.00049 0.00000 -0.04977 -0.04981 -1.00555 D41 1.10474 -0.00026 0.00000 -0.05788 -0.05788 1.04686 D42 1.74719 -0.00047 0.00000 -0.33826 -0.33813 1.40906 D43 -2.52439 0.00017 0.00000 -0.31596 -0.31609 -2.84048 D44 -0.39650 -0.00009 0.00000 -0.33005 -0.33005 -0.72655 D45 -0.61722 -0.00026 0.00000 0.02775 0.02780 -0.58943 D46 2.55108 0.00004 0.00000 0.02628 0.02628 2.57736 D47 -2.75712 0.00022 0.00000 0.05522 0.05535 -2.70176 D48 0.41119 0.00052 0.00000 0.05376 0.05384 0.46503 D49 1.47596 -0.00069 0.00000 0.03906 0.03904 1.51500 D50 -1.63892 -0.00040 0.00000 0.03759 0.03753 -1.60139 D51 -0.04347 0.00127 0.00000 0.00029 0.00024 -0.04324 D52 3.13618 0.00032 0.00000 -0.00358 -0.00365 3.13254 D53 3.07004 0.00095 0.00000 0.00150 0.00151 3.07156 D54 -0.03348 0.00000 0.00000 -0.00237 -0.00237 -0.03585 D55 0.34200 -0.00130 0.00000 -0.00950 -0.00956 0.33244 D56 -2.76501 -0.00064 0.00000 -0.02207 -0.02214 -2.78714 D57 -2.83579 -0.00040 0.00000 -0.00594 -0.00597 -2.84176 D58 0.34039 0.00026 0.00000 -0.01851 -0.01855 0.32184 Item Value Threshold Converged? Maximum Force 0.005173 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.877462 0.001800 NO RMS Displacement 0.225790 0.001200 NO Predicted change in Energy=-1.614778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.824463 -0.067399 0.391497 2 8 0 -4.107532 -1.115547 -0.509142 3 6 0 -3.402293 -2.255028 -0.063962 4 6 0 -2.539544 -1.848869 1.092158 5 6 0 -2.878042 -0.589104 1.431328 6 1 0 -1.819888 -2.545723 1.525442 7 1 0 -2.561479 0.027843 2.272622 8 8 0 -3.650992 -3.304589 -0.627409 9 8 0 -4.330162 1.016087 0.170233 10 6 0 0.936139 0.441232 0.771167 11 6 0 0.125876 1.641850 0.408026 12 6 0 0.797987 2.396988 -0.732697 13 6 0 1.044528 1.451467 -1.859765 14 6 0 1.340051 0.164347 -1.602265 15 6 0 1.471562 -0.289846 -0.225645 16 1 0 0.150642 3.256337 -1.037337 17 1 0 -0.836840 1.222630 -0.003863 18 1 0 -0.067969 2.315810 1.273433 19 1 0 1.017184 0.167775 1.829469 20 1 0 0.996073 1.863833 -2.876417 21 1 0 1.520759 -0.568222 -2.400699 22 1 0 2.030687 -1.218278 -0.044356 23 1 0 1.780252 2.825993 -0.395437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410635 0.000000 3 C 2.274069 1.412078 0.000000 4 C 2.305553 2.358074 1.498638 0.000000 5 C 1.499712 2.356738 2.299138 1.347822 0.000000 6 H 3.383229 3.379091 2.261573 1.091442 2.226411 7 H 2.267781 3.381691 3.373143 2.217211 1.090234 8 O 3.398185 2.239268 1.216923 2.512239 3.494240 9 O 1.215990 2.248327 3.408222 3.502032 2.505125 10 C 4.802727 5.431517 5.175833 4.174683 4.005669 11 C 4.304299 5.134801 5.277917 4.444955 3.879153 12 C 5.357617 6.037549 6.303238 5.700571 5.207009 13 C 5.575142 5.912484 6.061124 5.696635 5.511968 14 C 5.540848 5.701685 5.541622 5.134610 5.250018 15 C 5.336500 5.646986 5.257618 4.500682 4.664137 16 H 5.374965 6.125716 6.629173 6.151014 5.482212 17 H 3.278167 4.052136 4.321952 3.678937 3.083612 18 H 4.535278 5.591946 5.813682 4.846246 4.044746 19 H 5.056146 5.777433 5.383942 4.154611 3.988003 20 H 6.135673 6.366119 6.649852 6.483389 6.291450 21 H 6.051329 5.962819 5.704568 5.506921 5.833895 22 H 5.983082 6.156648 5.531049 4.751455 5.164216 23 H 6.356399 7.086231 7.265357 6.536659 6.058025 6 7 8 9 10 6 H 0.000000 7 H 2.780554 0.000000 8 O 2.926360 4.549980 0.000000 9 O 4.563393 2.919744 4.445869 0.000000 10 C 4.133585 3.828654 6.085142 5.331558 0.000000 11 C 4.750831 3.647412 6.309050 4.506041 1.493279 12 C 6.031821 5.092229 7.232737 5.387029 2.470966 13 C 5.970096 5.666270 6.796078 5.761748 2.820306 14 C 5.206942 5.500483 6.155840 6.001543 2.423424 15 C 4.357630 4.754754 5.957403 5.960049 1.347140 16 H 6.641892 5.360466 7.593827 5.153110 3.436933 17 H 4.183975 3.095849 5.366934 3.503751 2.086794 18 H 5.173707 3.528564 6.931100 4.590492 2.185074 19 H 3.937574 3.608711 6.315491 5.662756 1.096061 20 H 6.837411 6.522241 7.305192 6.194314 3.915642 21 H 5.521325 6.233770 6.113859 6.584299 3.379572 22 H 4.365010 5.292371 6.080634 6.745282 2.148740 23 H 6.745823 5.813674 8.193671 6.397882 2.785781 11 12 13 14 15 11 C 0.000000 12 C 1.524210 0.000000 13 C 2.454189 1.491668 0.000000 14 C 2.774618 2.456556 1.345481 0.000000 15 C 2.438003 2.816004 2.425877 1.455565 0.000000 16 H 2.167085 1.118187 2.175540 3.360690 3.870282 17 H 1.127927 2.140788 2.652599 2.900639 2.768662 18 H 1.113879 2.186556 3.435356 3.857584 3.377401 19 H 2.233344 3.403253 3.906284 3.446890 2.153919 20 H 3.405009 2.217888 1.098169 2.151752 3.448335 21 H 3.836542 3.478088 2.144422 1.098549 2.193348 22 H 3.466018 3.881173 3.375760 2.194472 1.098850 23 H 2.187397 1.123669 2.138894 2.955430 3.135693 16 17 18 19 20 16 H 0.000000 17 H 2.485789 0.000000 18 H 2.504404 1.848699 0.000000 19 H 4.302172 2.812690 2.469977 0.000000 20 H 2.456835 3.467315 4.307868 5.002241 0.000000 21 H 4.285233 3.809232 4.933654 4.323147 2.533079 22 H 4.954064 3.765950 4.316330 2.541564 4.311659 23 H 1.803569 3.094070 2.541915 3.549451 2.774157 21 22 23 21 H 0.000000 22 H 2.496989 0.000000 23 H 3.950836 4.067198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.096258 -1.227773 0.033639 2 8 0 -2.709729 -0.274622 0.873312 3 6 0 -2.706428 0.957745 0.183947 4 6 0 -1.933703 0.780112 -1.087767 5 6 0 -1.676249 -0.535374 -1.228626 6 1 0 -1.705207 1.634167 -1.727787 7 1 0 -1.230592 -1.085658 -2.057594 8 8 0 -3.340001 1.866132 0.688248 9 8 0 -1.985952 -2.362220 0.457306 10 6 0 2.217743 0.400380 -1.309752 11 6 0 2.140558 -0.947647 -0.671985 12 6 0 3.249653 -1.097476 0.362749 13 6 0 3.177275 0.045525 1.318460 14 6 0 2.782422 1.256825 0.885840 15 6 0 2.478989 1.462143 -0.522862 16 1 0 3.142511 -2.084507 0.877175 17 1 0 1.166297 -0.939236 -0.103685 18 1 0 2.167389 -1.781828 -1.409649 19 1 0 2.003171 0.483005 -2.381425 20 1 0 3.480224 -0.151471 2.355470 21 1 0 2.706492 2.124126 1.555790 22 1 0 2.494735 2.492359 -0.904802 23 1 0 4.256420 -1.092042 -0.136275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1923535 0.3842933 0.3471057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.8394303300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998771 0.048880 0.007073 0.004061 Ang= 5.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.874392334787E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9981 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 0.000767574 -0.004036092 0.000856532 2 8 -0.000918235 0.001061590 0.003091193 3 6 0.000457887 0.002134624 -0.003399061 4 6 -0.005216155 -0.005019419 0.001659517 5 6 0.002839098 0.002917250 -0.002246927 6 1 -0.001139814 0.001110474 0.001536539 7 1 0.001779783 0.000577936 -0.000985186 8 8 0.002618980 0.001007782 -0.000312400 9 8 -0.001535186 0.000018308 -0.000338437 10 6 -0.001404914 -0.000194203 -0.002642948 11 6 0.005940416 -0.004564666 -0.003775839 12 6 -0.001637426 -0.001161583 0.001047116 13 6 0.000470363 0.001938369 0.000926357 14 6 0.003618559 0.000628257 -0.000418658 15 6 -0.000868594 -0.000028192 0.001851538 16 1 -0.000910159 -0.000376385 -0.002464277 17 1 -0.005070541 0.005494345 0.005304100 18 1 -0.000207854 -0.000726966 0.000598921 19 1 0.000138008 0.000239304 -0.000076782 20 1 -0.000229616 -0.000895464 -0.000053750 21 1 0.000549821 -0.000227656 -0.000160050 22 1 0.000064287 0.000069625 -0.000285863 23 1 -0.000106285 0.000032762 0.000288369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940416 RMS 0.002228745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004132176 RMS 0.001252266 Search for a saddle point. Step number 24 out of a maximum of 133 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 --- -0.46293 -0.00033 0.01176 0.01390 0.02144 Eigenvalues --- 0.02397 0.02552 0.02761 0.03092 0.03727 Eigenvalues --- 0.03932 0.04201 0.04392 0.05004 0.05467 Eigenvalues --- 0.06193 0.06867 0.07794 0.09241 0.10067 Eigenvalues --- 0.10858 0.11152 0.11587 0.12418 0.12804 Eigenvalues --- 0.15356 0.15478 0.15687 0.18182 0.19475 Eigenvalues --- 0.21501 0.22411 0.27658 0.29602 0.30495 Eigenvalues --- 0.31379 0.32653 0.33219 0.34812 0.35070 Eigenvalues --- 0.35578 0.35668 0.36496 0.37011 0.37596 Eigenvalues --- 0.38062 0.38850 0.40742 0.43054 0.44038 Eigenvalues --- 0.46028 0.49611 0.52458 0.55471 0.69268 Eigenvalues --- 0.74587 0.79771 0.83892 0.99120 1.19333 Eigenvalues --- 1.40305 4.77441 6.93365 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 0.45623 0.45430 0.42005 0.32854 -0.24027 A3 D9 A6 A4 R4 1 0.22746 -0.18718 -0.12510 -0.12056 0.12015 RFO step: Lambda0=3.181946226D-06 Lambda=-2.63863804D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.15162445 RMS(Int)= 0.02365532 Iteration 2 RMS(Cart)= 0.09468288 RMS(Int)= 0.00211890 Iteration 3 RMS(Cart)= 0.00396782 RMS(Int)= 0.00028236 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00028235 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66571 -0.00219 0.00000 -0.00124 -0.00137 2.66435 R2 2.83405 -0.00116 0.00000 -0.00558 -0.00571 2.82833 R3 2.29789 0.00072 0.00000 -0.00033 -0.00033 2.29756 R4 6.19484 0.00039 0.00000 0.26935 0.26935 6.46419 R5 2.66844 -0.00135 0.00000 -0.00543 -0.00538 2.66306 R6 2.83201 -0.00073 0.00000 0.00067 0.00081 2.83283 R7 2.29965 -0.00126 0.00000 0.00064 0.00064 2.30029 R8 2.54702 0.00039 0.00000 0.00956 0.00963 2.55665 R9 2.06253 -0.00085 0.00000 -0.00462 -0.00462 2.05790 R10 2.06024 0.00008 0.00000 -0.00101 -0.00101 2.05923 R11 2.82189 -0.00094 0.00000 -0.00689 -0.00686 2.81502 R12 2.54573 -0.00083 0.00000 0.00023 0.00031 2.54603 R13 2.07126 -0.00012 0.00000 0.00090 0.00090 2.07216 R14 2.88034 0.00002 0.00000 -0.01127 -0.01138 2.86896 R15 2.13147 0.00078 0.00000 0.00480 0.00480 2.13628 R16 2.10493 0.00006 0.00000 0.00275 0.00275 2.10768 R17 2.81884 -0.00058 0.00000 -0.00333 -0.00337 2.81547 R18 2.11307 0.00091 0.00000 -0.00187 -0.00187 2.11119 R19 2.12343 0.00001 0.00000 0.00106 0.00106 2.12448 R20 2.54259 0.00059 0.00000 -0.00059 -0.00057 2.54202 R21 2.07524 -0.00028 0.00000 0.00002 0.00002 2.07526 R22 2.75062 0.00026 0.00000 -0.00346 -0.00341 2.74721 R23 2.07596 0.00036 0.00000 0.00059 0.00059 2.07654 R24 2.07653 -0.00007 0.00000 0.00031 0.00031 2.07684 A1 1.88687 0.00083 0.00000 0.00382 0.00404 1.89091 A2 2.05154 -0.00132 0.00000 -0.01366 -0.01356 2.03798 A3 1.98044 -0.00067 0.00000 0.05241 0.05202 2.03246 A4 2.34420 0.00047 0.00000 0.00902 0.00843 2.35263 A5 1.20829 0.00019 0.00000 -0.04095 -0.03994 1.16835 A6 1.57723 0.00031 0.00000 -0.01192 -0.01120 1.56603 A7 1.87348 0.00039 0.00000 0.00789 0.00736 1.88084 A8 1.88813 -0.00017 0.00000 -0.00721 -0.00750 1.88062 A9 2.03525 0.00116 0.00000 0.01376 0.01366 2.04891 A10 2.35829 -0.00104 0.00000 -0.00832 -0.00843 2.34986 A11 1.87849 0.00037 0.00000 0.01077 0.01049 1.88898 A12 2.10924 0.00139 0.00000 0.03474 0.03453 2.14378 A13 2.29489 -0.00168 0.00000 -0.04427 -0.04447 2.25042 A14 1.88510 -0.00083 0.00000 -0.00906 -0.00933 1.87577 A15 2.11931 0.00069 0.00000 0.01531 0.01546 2.13477 A16 2.27861 0.00016 0.00000 -0.00629 -0.00616 2.27245 A17 2.06241 0.00183 0.00000 0.00935 0.00921 2.07162 A18 2.06635 -0.00106 0.00000 -0.00436 -0.00430 2.06206 A19 2.15277 -0.00071 0.00000 -0.00535 -0.00528 2.14749 A20 1.91885 -0.00169 0.00000 0.00720 0.00682 1.92566 A21 1.82668 0.00275 0.00000 0.01088 0.01094 1.83762 A22 1.97356 0.00004 0.00000 -0.00840 -0.00829 1.96527 A23 1.86211 0.00103 0.00000 0.00423 0.00420 1.86631 A24 1.93739 0.00116 0.00000 -0.00105 -0.00091 1.93647 A25 1.93913 -0.00321 0.00000 -0.01154 -0.01157 1.92756 A26 1.90109 0.00200 0.00000 0.01924 0.01887 1.91996 A27 1.90642 0.00009 0.00000 0.01155 0.01191 1.91833 A28 1.92836 -0.00040 0.00000 -0.00104 -0.00117 1.92718 A29 1.95732 -0.00051 0.00000 -0.02974 -0.02973 1.92760 A30 1.90107 -0.00192 0.00000 0.00526 0.00525 1.90632 A31 1.86965 0.00067 0.00000 -0.00578 -0.00590 1.86375 A32 2.09217 -0.00053 0.00000 0.00367 0.00343 2.09560 A33 2.04225 0.00107 0.00000 0.00287 0.00297 2.04522 A34 2.14848 -0.00055 0.00000 -0.00669 -0.00657 2.14190 A35 2.09365 -0.00061 0.00000 0.00110 0.00096 2.09460 A36 2.13525 0.00047 0.00000 -0.00051 -0.00046 2.13479 A37 2.05380 0.00016 0.00000 -0.00090 -0.00085 2.05295 A38 2.08813 0.00011 0.00000 0.00063 0.00048 2.08861 A39 2.13967 0.00023 0.00000 0.00555 0.00557 2.14524 A40 2.05517 -0.00036 0.00000 -0.00648 -0.00646 2.04871 A41 2.64687 0.00135 0.00000 -0.04595 -0.04595 2.60092 D1 0.01595 -0.00014 0.00000 -0.03066 -0.03099 -0.01504 D2 3.12616 -0.00057 0.00000 -0.05259 -0.05253 3.07362 D3 1.31880 0.00022 0.00000 -0.06330 -0.06348 1.25531 D4 0.08216 -0.00218 0.00000 0.00313 0.00327 0.08543 D5 -3.07700 -0.00106 0.00000 0.00114 0.00151 -3.07549 D6 -3.02054 -0.00160 0.00000 0.03093 0.03099 -2.98955 D7 0.10349 -0.00048 0.00000 0.02894 0.02923 0.13272 D8 -1.81873 -0.00125 0.00000 -0.04412 -0.04447 -1.86320 D9 1.30530 -0.00013 0.00000 -0.04611 -0.04623 1.25907 D10 -2.43086 -0.00109 0.00000 0.01881 0.01947 -2.41138 D11 -0.66100 0.00012 0.00000 -0.00756 -0.00856 -0.66956 D12 1.74989 0.00041 0.00000 0.02641 0.02675 1.77664 D13 -0.09888 0.00215 0.00000 0.04499 0.04503 -0.05386 D14 2.99243 0.00120 0.00000 0.01542 0.01549 3.00792 D15 0.15333 -0.00358 0.00000 -0.04330 -0.04331 0.11001 D16 -3.02049 -0.00145 0.00000 -0.00908 -0.00783 -3.02832 D17 -2.92455 -0.00247 0.00000 -0.00677 -0.00738 -2.93193 D18 0.18482 -0.00035 0.00000 0.02744 0.02810 0.21292 D19 -0.13955 0.00344 0.00000 0.02342 0.02345 -0.11610 D20 3.02177 0.00217 0.00000 0.02536 0.02511 3.04688 D21 3.03897 0.00091 0.00000 -0.01802 -0.01699 3.02198 D22 -0.08290 -0.00036 0.00000 -0.01607 -0.01534 -0.09823 D23 -0.72340 0.00116 0.00000 0.02125 0.02126 -0.70214 D24 1.27066 0.00302 0.00000 0.03499 0.03505 1.30570 D25 -2.89954 0.00091 0.00000 0.02327 0.02335 -2.87619 D26 2.47795 0.00012 0.00000 0.02771 0.02769 2.50564 D27 -1.81118 0.00197 0.00000 0.04146 0.04148 -1.76971 D28 0.30181 -0.00013 0.00000 0.02974 0.02978 0.33159 D29 0.08629 0.00067 0.00000 0.01180 0.01180 0.09809 D30 -3.07842 -0.00053 0.00000 -0.00415 -0.00418 -3.08260 D31 -3.11822 0.00177 0.00000 0.00507 0.00510 -3.11312 D32 0.00025 0.00056 0.00000 -0.01088 -0.01088 -0.01063 D33 0.93758 -0.00119 0.00000 -0.04493 -0.04493 0.89265 D34 3.08079 -0.00049 0.00000 -0.06208 -0.06201 3.01878 D35 -1.14999 0.00015 0.00000 -0.06277 -0.06270 -1.21269 D36 -1.03371 -0.00413 0.00000 -0.06328 -0.06331 -1.09703 D37 1.10949 -0.00343 0.00000 -0.08043 -0.08039 1.02910 D38 -3.12128 -0.00279 0.00000 -0.08112 -0.08108 3.08082 D39 3.13443 -0.00155 0.00000 -0.05125 -0.05132 3.08311 D40 -1.00555 -0.00085 0.00000 -0.06841 -0.06839 -1.07395 D41 1.04686 -0.00021 0.00000 -0.06910 -0.06908 0.97777 D42 1.40906 -0.00001 0.00000 -0.33165 -0.33155 1.07752 D43 -2.84048 -0.00020 0.00000 -0.31656 -0.31668 3.12602 D44 -0.72655 0.00001 0.00000 -0.32190 -0.32188 -1.04843 D45 -0.58943 -0.00028 0.00000 0.03969 0.03976 -0.54967 D46 2.57736 0.00028 0.00000 0.04633 0.04638 2.62375 D47 -2.70176 -0.00143 0.00000 0.03125 0.03148 -2.67028 D48 0.46503 -0.00087 0.00000 0.03789 0.03811 0.50314 D49 1.51500 -0.00071 0.00000 0.05314 0.05318 1.56819 D50 -1.60139 -0.00015 0.00000 0.05978 0.05981 -1.54158 D51 -0.04324 0.00077 0.00000 -0.01240 -0.01226 -0.05550 D52 3.13254 0.00041 0.00000 -0.00145 -0.00141 3.13112 D53 3.07156 0.00020 0.00000 -0.01930 -0.01912 3.05244 D54 -0.03585 -0.00016 0.00000 -0.00836 -0.00827 -0.04412 D55 0.33244 -0.00124 0.00000 -0.01832 -0.01830 0.31414 D56 -2.78714 -0.00010 0.00000 -0.00329 -0.00335 -2.79049 D57 -2.84176 -0.00089 0.00000 -0.02875 -0.02864 -2.87041 D58 0.32184 0.00025 0.00000 -0.01372 -0.01369 0.30815 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.986590 0.001800 NO RMS Displacement 0.233963 0.001200 NO Predicted change in Energy=-1.866858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860100 -0.137614 0.638389 2 8 0 -4.301924 -1.072295 -0.320262 3 6 0 -3.476675 -2.210485 -0.223223 4 6 0 -2.424436 -1.925722 0.805809 5 6 0 -2.709747 -0.736876 1.385149 6 1 0 -1.593657 -2.601509 1.003361 7 1 0 -2.231453 -0.229802 2.222738 8 8 0 -3.792080 -3.188270 -0.876047 9 8 0 -4.417166 0.943039 0.646823 10 6 0 0.834504 0.595900 0.856477 11 6 0 0.111551 1.801622 0.363913 12 6 0 0.833746 2.398342 -0.830765 13 6 0 1.096169 1.341575 -1.847688 14 6 0 1.310885 0.071521 -1.459926 15 6 0 1.355790 -0.259030 -0.044954 16 1 0 0.221855 3.221929 -1.272828 17 1 0 -0.884405 1.419741 -0.010518 18 1 0 -0.039450 2.566499 1.161494 19 1 0 0.861533 0.414681 1.937599 20 1 0 1.134504 1.655745 -2.899272 21 1 0 1.498295 -0.738368 -2.178570 22 1 0 1.854759 -1.195973 0.239657 23 1 0 1.810038 2.854935 -0.510975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409911 0.000000 3 C 2.277319 1.409230 0.000000 4 C 2.299237 2.349752 1.499068 0.000000 5 C 1.496689 2.357109 2.312264 1.352920 0.000000 6 H 3.367602 3.380116 2.281045 1.088995 2.206416 7 H 2.274016 3.385778 3.384731 2.218350 1.089699 8 O 3.406559 2.246373 1.217260 2.508608 3.506249 9 O 1.215815 2.238327 3.403853 3.496575 2.506496 10 C 4.756565 5.527249 5.256217 4.120902 3.823284 11 C 4.428316 5.310956 5.414527 4.529856 3.930218 12 C 5.533686 6.219408 6.339568 5.656117 5.224577 13 C 5.738744 6.107307 6.013894 5.487343 5.408899 14 C 5.584420 5.840443 5.445890 4.803661 4.991336 15 C 5.261863 5.722492 5.214660 4.218029 4.336141 16 H 5.621533 6.309700 6.655217 6.149951 5.597433 17 H 3.420701 4.240946 4.465832 3.772295 3.151310 18 H 4.709907 5.796991 6.045786 5.098502 4.253562 19 H 4.928163 5.828406 5.511869 4.189992 3.792799 20 H 6.377873 6.606682 6.585738 6.262635 6.233712 21 H 6.083466 6.099783 5.544442 5.069926 5.514319 22 H 5.825695 6.183329 5.446806 4.377737 4.728386 23 H 6.513590 7.267433 7.327388 6.520688 6.076582 6 7 8 9 10 6 H 0.000000 7 H 2.742017 0.000000 8 O 2.951191 4.559666 0.000000 9 O 4.545673 2.938776 4.447200 0.000000 10 C 4.017581 3.456667 6.223090 5.267304 0.000000 11 C 4.764891 3.615464 6.455607 4.618059 1.489647 12 C 5.852761 5.062259 7.253313 5.645640 2.468924 13 C 5.559816 5.487318 6.734876 6.064509 2.817270 14 C 4.652874 5.118688 6.083371 6.165104 2.422320 15 C 3.909656 4.244007 5.980947 5.937217 1.347301 16 H 6.510725 5.491097 7.573622 5.513520 3.435885 17 H 4.207308 3.085930 5.517017 3.624878 2.094049 18 H 5.398969 3.708155 7.165973 4.697329 2.177176 19 H 3.999770 3.172259 6.523340 5.459847 1.096538 20 H 6.387302 6.412484 7.199247 6.625993 3.913940 21 H 4.812083 5.791474 5.973830 6.767766 3.381183 22 H 3.801361 4.643622 6.091045 6.639142 2.152254 23 H 6.606900 5.772559 8.248474 6.616185 2.815108 11 12 13 14 15 11 C 0.000000 12 C 1.518189 0.000000 13 C 2.464203 1.489884 0.000000 14 C 2.785327 2.457153 1.345177 0.000000 15 C 2.441637 2.819868 2.424704 1.453762 0.000000 16 H 2.169875 1.117196 2.151888 3.338572 3.861419 17 H 1.130468 2.140679 2.702586 2.955973 2.799630 18 H 1.115335 2.181707 3.441692 3.862663 3.374289 19 H 2.227682 3.405807 3.904175 3.444249 2.151440 20 H 3.422878 2.218249 1.098181 2.147696 3.444193 21 H 3.852121 3.478097 2.144144 1.098860 2.191436 22 H 3.469841 3.886821 3.372183 2.188817 1.099017 23 H 2.181687 1.124228 2.141651 2.982793 3.181241 16 17 18 19 20 16 H 0.000000 17 H 2.462745 0.000000 18 H 2.534520 1.844618 0.000000 19 H 4.312386 2.802428 2.458542 0.000000 20 H 2.435402 3.532222 4.324056 5.001008 0.000000 21 H 4.258359 3.877518 4.943970 4.321787 2.526566 22 H 4.946903 3.795730 4.312077 2.542383 4.301621 23 H 1.799286 3.093584 2.510170 3.584692 2.756513 21 22 23 21 H 0.000000 22 H 2.486824 0.000000 23 H 3.973649 4.120110 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.167213 -1.215964 -0.006222 2 8 0 -2.864459 -0.276848 0.781025 3 6 0 -2.695689 0.990606 0.188570 4 6 0 -1.782811 0.826729 -0.989141 5 6 0 -1.548155 -0.494404 -1.162161 6 1 0 -1.404483 1.670212 -1.564739 7 1 0 -1.004686 -1.014968 -1.950259 8 8 0 -3.344245 1.913535 0.646062 9 8 0 -2.143654 -2.361492 0.400492 10 6 0 2.240055 -0.002805 -1.321191 11 6 0 2.245460 -1.151222 -0.372424 12 6 0 3.316955 -0.956555 0.685357 13 6 0 3.183524 0.392310 1.303835 14 6 0 2.719020 1.424255 0.576630 15 6 0 2.411909 1.240904 -0.832444 16 1 0 3.231974 -1.753052 1.464136 17 1 0 1.247783 -1.105031 0.157165 18 1 0 2.367690 -2.132637 -0.888037 19 1 0 2.032733 -0.206336 -2.378541 20 1 0 3.506579 0.499658 2.347920 21 1 0 2.596657 2.431756 0.997893 22 1 0 2.366166 2.141189 -1.461119 23 1 0 4.340110 -1.055471 0.230099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2094775 0.3812125 0.3415375 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.6623904062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998429 0.055605 0.006731 0.001312 Ang= 6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.887064422393E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9981 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 0.001464044 -0.001434371 -0.000744128 2 8 -0.001389813 -0.000893941 -0.001192594 3 6 0.000085453 0.000155771 0.004811711 4 6 -0.000898565 0.002910559 0.003734535 5 6 0.000545035 -0.003831756 -0.006192822 6 1 -0.001149080 -0.002934206 0.000411831 7 1 0.000841908 0.001083934 -0.001048111 8 8 0.002308320 0.003369587 -0.001624147 9 8 -0.002274351 0.001299726 0.001719281 10 6 -0.000976457 -0.003497233 -0.001629336 11 6 0.001307073 -0.004547769 -0.002225160 12 6 0.000842783 0.001820658 -0.002936973 13 6 0.001282556 -0.000194904 0.001313293 14 6 0.003853786 0.000032786 -0.001413494 15 6 -0.000383633 0.000856160 0.002278246 16 1 -0.002381366 0.001302861 -0.000859205 17 1 -0.002606050 0.005610694 0.004848428 18 1 -0.000272466 -0.000431070 0.000323962 19 1 0.000280623 0.000308589 0.000091709 20 1 -0.000792967 -0.000363730 -0.000045060 21 1 0.000374916 -0.000164878 -0.000138690 22 1 -0.000303113 0.000135658 0.000407937 23 1 0.000241364 -0.000593127 0.000108788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006192822 RMS 0.002102827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004275405 RMS 0.001332089 Search for a saddle point. Step number 25 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.46206 -0.00048 0.01180 0.01391 0.02161 Eigenvalues --- 0.02411 0.02588 0.02781 0.03093 0.03744 Eigenvalues --- 0.03945 0.04209 0.04433 0.05006 0.05500 Eigenvalues --- 0.06199 0.06879 0.07844 0.09266 0.10096 Eigenvalues --- 0.10850 0.11153 0.11579 0.12416 0.12802 Eigenvalues --- 0.15301 0.15477 0.15663 0.18031 0.19346 Eigenvalues --- 0.21582 0.22406 0.27645 0.29599 0.30487 Eigenvalues --- 0.31342 0.32633 0.33206 0.34818 0.35062 Eigenvalues --- 0.35546 0.35671 0.36510 0.37008 0.37592 Eigenvalues --- 0.37970 0.38839 0.40658 0.43102 0.44012 Eigenvalues --- 0.46000 0.49500 0.52463 0.55496 0.69142 Eigenvalues --- 0.74624 0.79771 0.83549 0.99106 1.19349 Eigenvalues --- 1.40257 4.76808 6.90982 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 -0.45914 -0.44669 -0.42518 -0.32767 0.24050 A3 D9 A6 A4 R4 1 -0.22728 0.18681 0.12492 0.12227 -0.12094 RFO step: Lambda0=3.519127903D-06 Lambda=-2.57966704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.14646438 RMS(Int)= 0.02496928 Iteration 2 RMS(Cart)= 0.10634564 RMS(Int)= 0.00255308 Iteration 3 RMS(Cart)= 0.00499988 RMS(Int)= 0.00025412 Iteration 4 RMS(Cart)= 0.00000702 RMS(Int)= 0.00025409 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66435 -0.00072 0.00000 0.00136 0.00119 2.66553 R2 2.82833 0.00003 0.00000 0.00390 0.00364 2.83197 R3 2.29756 0.00221 0.00000 0.00104 0.00104 2.29859 R4 6.46419 0.00051 0.00000 0.27286 0.27286 6.73705 R5 2.66306 -0.00053 0.00000 0.00556 0.00570 2.66876 R6 2.83283 -0.00227 0.00000 -0.00419 -0.00394 2.82889 R7 2.30029 -0.00243 0.00000 -0.00074 -0.00074 2.29954 R8 2.55665 -0.00428 0.00000 -0.01076 -0.01072 2.54593 R9 2.05790 0.00102 0.00000 0.00382 0.00382 2.06172 R10 2.05923 0.00007 0.00000 0.00129 0.00129 2.06052 R11 2.81502 0.00140 0.00000 0.00099 0.00092 2.81595 R12 2.54603 -0.00142 0.00000 -0.00468 -0.00467 2.54136 R13 2.07216 0.00005 0.00000 0.00103 0.00103 2.07318 R14 2.86896 0.00305 0.00000 0.00896 0.00885 2.87781 R15 2.13628 -0.00066 0.00000 -0.00562 -0.00562 2.13066 R16 2.10768 -0.00003 0.00000 0.00171 0.00171 2.10938 R17 2.81547 0.00072 0.00000 -0.00146 -0.00146 2.81401 R18 2.11119 0.00260 0.00000 0.00347 0.00347 2.11466 R19 2.12448 0.00000 0.00000 -0.00120 -0.00120 2.12329 R20 2.54202 0.00117 0.00000 -0.00280 -0.00272 2.53930 R21 2.07526 -0.00009 0.00000 0.00099 0.00099 2.07625 R22 2.74721 0.00151 0.00000 0.00379 0.00388 2.75109 R23 2.07654 0.00028 0.00000 -0.00023 -0.00023 2.07631 R24 2.07684 -0.00015 0.00000 0.00008 0.00008 2.07692 A1 1.89091 -0.00051 0.00000 -0.00296 -0.00268 1.88822 A2 2.03798 0.00040 0.00000 0.01112 0.01094 2.04892 A3 2.03246 -0.00055 0.00000 0.04804 0.04754 2.07999 A4 2.35263 0.00013 0.00000 -0.00799 -0.00809 2.34454 A5 1.16835 0.00043 0.00000 -0.03273 -0.03204 1.13631 A6 1.56603 0.00017 0.00000 -0.00535 -0.00564 1.56039 A7 1.88084 -0.00215 0.00000 -0.00874 -0.00888 1.87196 A8 1.88062 0.00257 0.00000 0.00991 0.00978 1.89041 A9 2.04891 -0.00206 0.00000 -0.01758 -0.01814 2.03077 A10 2.34986 -0.00042 0.00000 0.01199 0.01145 2.36130 A11 1.88898 -0.00158 0.00000 -0.00874 -0.00875 1.88023 A12 2.14378 -0.00121 0.00000 -0.03091 -0.03125 2.11252 A13 2.25042 0.00279 0.00000 0.03979 0.03936 2.28978 A14 1.87577 0.00194 0.00000 0.00846 0.00824 1.88401 A15 2.13477 -0.00137 0.00000 -0.00505 -0.00498 2.12979 A16 2.27245 -0.00056 0.00000 -0.00372 -0.00368 2.26877 A17 2.07162 0.00157 0.00000 0.00810 0.00782 2.07944 A18 2.06206 -0.00097 0.00000 -0.00375 -0.00363 2.05842 A19 2.14749 -0.00053 0.00000 -0.00374 -0.00362 2.14387 A20 1.92566 -0.00114 0.00000 0.01459 0.01420 1.93987 A21 1.83762 0.00232 0.00000 0.00987 0.00991 1.84753 A22 1.96527 -0.00003 0.00000 -0.00911 -0.00897 1.95630 A23 1.86631 0.00093 0.00000 -0.00027 -0.00039 1.86592 A24 1.93647 0.00078 0.00000 -0.00661 -0.00643 1.93004 A25 1.92756 -0.00279 0.00000 -0.00727 -0.00732 1.92024 A26 1.91996 0.00045 0.00000 0.00687 0.00644 1.92639 A27 1.91833 -0.00105 0.00000 -0.02091 -0.02075 1.89758 A28 1.92718 0.00025 0.00000 0.00171 0.00180 1.92899 A29 1.92760 0.00162 0.00000 0.00981 0.00996 1.93756 A30 1.90632 -0.00189 0.00000 -0.00499 -0.00486 1.90147 A31 1.86375 0.00063 0.00000 0.00759 0.00751 1.87126 A32 2.09560 0.00029 0.00000 0.01057 0.01039 2.10599 A33 2.04522 0.00005 0.00000 -0.00553 -0.00544 2.03977 A34 2.14190 -0.00035 0.00000 -0.00504 -0.00495 2.13696 A35 2.09460 -0.00044 0.00000 0.00038 0.00029 2.09490 A36 2.13479 0.00027 0.00000 -0.00032 -0.00028 2.13451 A37 2.05295 0.00020 0.00000 0.00006 0.00010 2.05305 A38 2.08861 0.00031 0.00000 0.00349 0.00335 2.09195 A39 2.14524 -0.00066 0.00000 -0.00634 -0.00628 2.13896 A40 2.04871 0.00032 0.00000 0.00304 0.00310 2.05181 A41 2.60092 0.00159 0.00000 -0.05187 -0.05187 2.54905 D1 -0.01504 0.00041 0.00000 -0.01339 -0.01345 -0.02849 D2 3.07362 0.00070 0.00000 -0.01120 -0.01099 3.06264 D3 1.25531 0.00058 0.00000 -0.04246 -0.04300 1.21231 D4 0.08543 -0.00146 0.00000 0.02031 0.02050 0.10593 D5 -3.07549 -0.00056 0.00000 0.00528 0.00565 -3.06984 D6 -2.98955 -0.00183 0.00000 0.01665 0.01654 -2.97300 D7 0.13272 -0.00093 0.00000 0.00162 0.00169 0.13441 D8 -1.86320 -0.00110 0.00000 -0.02750 -0.02764 -1.89084 D9 1.25907 -0.00020 0.00000 -0.04253 -0.04249 1.21658 D10 -2.41138 -0.00002 0.00000 0.03311 0.03377 -2.37761 D11 -0.66956 -0.00024 0.00000 -0.00110 -0.00185 -0.67140 D12 1.77664 -0.00042 0.00000 0.00981 0.00990 1.78654 D13 -0.05386 0.00078 0.00000 0.00280 0.00293 -0.05093 D14 3.00792 0.00164 0.00000 0.04897 0.04869 3.05661 D15 0.11001 -0.00179 0.00000 0.00983 0.00974 0.11975 D16 -3.02832 -0.00089 0.00000 -0.02918 -0.02801 -3.05633 D17 -2.93193 -0.00280 0.00000 -0.04579 -0.04653 -2.97846 D18 0.21292 -0.00190 0.00000 -0.08479 -0.08428 0.12864 D19 -0.11610 0.00202 0.00000 -0.01758 -0.01759 -0.13369 D20 3.04688 0.00104 0.00000 -0.00095 -0.00116 3.04572 D21 3.02198 0.00104 0.00000 0.02437 0.02520 3.04718 D22 -0.09823 0.00005 0.00000 0.04100 0.04164 -0.05659 D23 -0.70214 0.00123 0.00000 0.04111 0.04119 -0.66095 D24 1.30570 0.00302 0.00000 0.05302 0.05313 1.35883 D25 -2.87619 0.00109 0.00000 0.04538 0.04549 -2.83069 D26 2.50564 -0.00001 0.00000 0.03123 0.03124 2.53688 D27 -1.76971 0.00178 0.00000 0.04313 0.04318 -1.72653 D28 0.33159 -0.00015 0.00000 0.03550 0.03555 0.36713 D29 0.09809 0.00021 0.00000 -0.00979 -0.00976 0.08833 D30 -3.08260 -0.00049 0.00000 -0.00401 -0.00406 -3.08666 D31 -3.11312 0.00150 0.00000 0.00064 0.00073 -3.11239 D32 -0.01063 0.00079 0.00000 0.00642 0.00643 -0.00420 D33 0.89265 -0.00145 0.00000 -0.05032 -0.05030 0.84235 D34 3.01878 0.00018 0.00000 -0.04726 -0.04730 2.97148 D35 -1.21269 0.00046 0.00000 -0.04965 -0.04960 -1.26229 D36 -1.09703 -0.00411 0.00000 -0.06905 -0.06902 -1.16604 D37 1.02910 -0.00249 0.00000 -0.06599 -0.06601 0.96309 D38 3.08082 -0.00221 0.00000 -0.06839 -0.06832 3.01251 D39 3.08311 -0.00175 0.00000 -0.05622 -0.05623 3.02689 D40 -1.07395 -0.00013 0.00000 -0.05315 -0.05322 -1.12717 D41 0.97777 0.00015 0.00000 -0.05555 -0.05552 0.92225 D42 1.07752 -0.00018 0.00000 -0.34336 -0.34321 0.73431 D43 3.12602 0.00008 0.00000 -0.32202 -0.32219 2.80383 D44 -1.04843 -0.00001 0.00000 -0.33439 -0.33437 -1.38280 D45 -0.54967 -0.00035 0.00000 0.02760 0.02768 -0.52199 D46 2.62375 0.00005 0.00000 0.02782 0.02785 2.65160 D47 -2.67028 -0.00039 0.00000 0.04282 0.04291 -2.62737 D48 0.50314 0.00001 0.00000 0.04304 0.04308 0.54622 D49 1.56819 -0.00096 0.00000 0.03086 0.03085 1.59904 D50 -1.54158 -0.00056 0.00000 0.03108 0.03102 -1.51056 D51 -0.05550 0.00131 0.00000 0.00648 0.00644 -0.04906 D52 3.13112 0.00053 0.00000 0.00340 0.00335 3.13447 D53 3.05244 0.00089 0.00000 0.00626 0.00628 3.05872 D54 -0.04412 0.00011 0.00000 0.00319 0.00318 -0.04094 D55 0.31414 -0.00106 0.00000 -0.01581 -0.01588 0.29826 D56 -2.79049 -0.00037 0.00000 -0.02106 -0.02109 -2.81158 D57 -2.87041 -0.00031 0.00000 -0.01288 -0.01294 -2.88334 D58 0.30815 0.00037 0.00000 -0.01814 -0.01815 0.29000 Item Value Threshold Converged? Maximum Force 0.004275 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 1.133222 0.001800 NO RMS Displacement 0.240259 0.001200 NO Predicted change in Energy=-1.826807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.830174 -0.246057 0.855462 2 8 0 -4.425266 -1.074135 -0.119100 3 6 0 -3.543530 -2.153584 -0.346630 4 6 0 -2.314752 -1.939728 0.481217 5 6 0 -2.534312 -0.872210 1.273222 6 1 0 -1.459965 -2.613256 0.403686 7 1 0 -1.918322 -0.450968 2.068233 8 8 0 -3.938931 -3.024816 -1.098546 9 8 0 -4.400321 0.792404 1.131274 10 6 0 0.746115 0.757996 0.949982 11 6 0 0.110744 1.954407 0.329168 12 6 0 0.857179 2.383212 -0.927057 13 6 0 1.103629 1.209502 -1.809736 14 6 0 1.257095 -0.019573 -1.288724 15 6 0 1.244250 -0.205639 0.155097 16 1 0 0.252856 3.162825 -1.455477 17 1 0 -0.916613 1.623386 0.003275 18 1 0 0.028339 2.805654 1.046506 19 1 0 0.736737 0.680643 2.044293 20 1 0 1.182776 1.406755 -2.887689 21 1 0 1.433427 -0.904921 -1.915053 22 1 0 1.678808 -1.133802 0.552085 23 1 0 1.842767 2.851492 -0.659111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410539 0.000000 3 C 2.272851 1.412245 0.000000 4 C 2.303277 2.358792 1.496984 0.000000 5 C 1.498616 2.356913 2.298774 1.347246 0.000000 6 H 3.380182 3.381599 2.261751 1.091015 2.222961 7 H 2.273319 3.384897 3.372205 2.211828 1.090381 8 O 3.398747 2.236290 1.216866 2.512175 3.497420 9 O 1.216363 2.246781 3.405457 3.498102 2.504611 10 C 4.686095 5.589528 5.344115 4.106868 3.677399 11 C 4.544212 5.472514 5.539496 4.590255 3.984637 12 C 5.662306 6.364768 6.347098 5.543662 5.190493 13 C 5.793474 6.216263 5.920060 5.181837 5.203150 14 C 5.525318 5.896554 5.337373 4.424678 4.654603 15 C 5.122687 5.742201 5.193174 3.972393 3.996505 16 H 5.799314 6.451555 6.626183 6.031537 5.612096 17 H 3.565091 4.427442 4.613960 3.857330 3.233839 18 H 4.923166 6.020465 6.268423 5.322431 4.488348 19 H 4.809238 5.865645 5.663042 4.315221 3.702117 20 H 6.470907 6.728301 6.439796 5.897557 6.026907 21 H 5.984593 6.130120 5.365559 4.567470 5.090101 22 H 5.588293 6.141154 5.396338 4.074685 4.282389 23 H 6.638599 7.415551 7.359390 6.445238 6.062895 6 7 8 9 10 6 H 0.000000 7 H 2.767002 0.000000 8 O 2.927687 4.553684 0.000000 9 O 4.557806 2.929878 4.444789 0.000000 10 C 4.065781 3.132301 6.360487 5.149743 0.000000 11 C 4.830759 3.595454 6.575021 4.726874 1.490136 12 C 5.666103 4.970689 7.230411 5.865893 2.485344 13 C 5.107321 5.189219 6.622888 6.254356 2.819170 14 C 4.119934 4.640963 6.005526 6.206614 2.424359 15 C 3.629214 3.704341 6.031976 5.814653 1.344832 16 H 6.305026 5.494547 7.482338 5.827712 3.436966 17 H 4.290070 3.093609 5.652804 3.754881 2.099957 18 H 5.656223 3.929250 7.371218 4.865531 2.171963 19 H 4.285658 2.886253 6.743125 5.218761 1.097082 20 H 5.829041 6.134257 7.005122 6.906552 3.916539 21 H 4.082485 5.225598 5.832913 6.796590 3.383212 22 H 3.473140 3.962867 6.153008 6.403244 2.146425 23 H 6.473102 5.700039 8.255430 6.813330 2.859117 11 12 13 14 15 11 C 0.000000 12 C 1.522872 0.000000 13 C 2.472977 1.489112 0.000000 14 C 2.797909 2.462542 1.343738 0.000000 15 C 2.445595 2.832495 2.425483 1.455817 0.000000 16 H 2.159960 1.119031 2.159811 3.341251 3.863076 17 H 1.127495 2.142240 2.745849 3.015557 2.835085 18 H 1.116237 2.181831 3.444135 3.865883 3.367631 19 H 2.226207 3.426685 3.907409 3.445298 2.147586 20 H 3.434726 2.214398 1.098706 2.143975 3.444146 21 H 3.868046 3.481381 2.142579 1.098737 2.193241 22 H 3.470670 3.902861 3.376404 2.192698 1.099058 23 H 2.186632 1.123594 2.136912 2.997072 3.219815 16 17 18 19 20 16 H 0.000000 17 H 2.421877 0.000000 18 H 2.537301 1.838212 0.000000 19 H 4.317842 2.790714 2.452159 0.000000 20 H 2.449442 3.579391 4.332151 5.005061 0.000000 21 H 4.260460 3.949052 4.951108 4.321552 2.520455 22 H 4.952236 3.826158 4.299746 2.531085 4.304942 23 H 1.805254 3.092115 2.490658 3.639270 2.736679 21 22 23 21 H 0.000000 22 H 2.489854 0.000000 23 H 3.981908 4.168506 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.192188 -1.202103 -0.029818 2 8 0 -2.983019 -0.277763 0.684186 3 6 0 -2.697059 1.005149 0.167658 4 6 0 -1.626294 0.866745 -0.869294 5 6 0 -1.410048 -0.448898 -1.062673 6 1 0 -1.190149 1.744654 -1.348216 7 1 0 -0.771466 -0.955027 -1.787226 8 8 0 -3.361636 1.924896 0.607163 9 8 0 -2.231768 -2.364666 0.325739 10 6 0 2.262633 -0.399557 -1.242243 11 6 0 2.351578 -1.265760 -0.032992 12 6 0 3.360578 -0.713760 0.965183 13 6 0 3.128689 0.740465 1.186339 14 6 0 2.616312 1.508945 0.210358 15 6 0 2.338879 0.935411 -1.098646 16 1 0 3.267857 -1.285098 1.922892 17 1 0 1.339073 -1.211328 0.460074 18 1 0 2.594253 -2.324130 -0.291733 19 1 0 2.082817 -0.884466 -2.209775 20 1 0 3.424104 1.147517 2.163168 21 1 0 2.428179 2.582871 0.346417 22 1 0 2.229425 1.628419 -1.944629 23 1 0 4.408793 -0.862977 0.589093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331531 0.3827277 0.3402629 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 420.2129942809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998293 0.058066 0.005790 -0.002231 Ang= 6.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.899702387855E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9981 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 0.000595969 -0.002148397 -0.000690604 2 8 0.001703907 0.000713778 0.002734033 3 6 -0.002084553 0.002466860 -0.003196635 4 6 -0.003677233 -0.006759143 0.001854190 5 6 0.002179196 0.004048394 -0.002032486 6 1 -0.000146946 0.000314935 0.001555640 7 1 0.000675346 0.001506524 -0.000900614 8 8 0.001990737 0.000341703 -0.000589359 9 8 -0.001786265 -0.000763683 0.001128411 10 6 -0.001731851 0.000102956 -0.001348584 11 6 0.003377520 -0.003762849 -0.002370132 12 6 -0.001230299 -0.000727722 0.000902205 13 6 0.000258906 0.001967420 -0.000084444 14 6 0.003520000 -0.001117156 0.002023275 15 6 0.000204963 -0.000692027 -0.001149309 16 1 -0.000516234 0.000363364 -0.001843377 17 1 -0.002815269 0.004631202 0.003714397 18 1 -0.000277042 -0.000263362 0.000254689 19 1 -0.000089508 0.000404667 0.000116406 20 1 -0.000724637 -0.000243002 -0.000127580 21 1 0.000458888 -0.000227380 -0.000040042 22 1 0.000060128 0.000001230 -0.000176966 23 1 0.000054278 -0.000158313 0.000266886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759143 RMS 0.001908041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003195797 RMS 0.001110618 Search for a saddle point. Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.46124 -0.00044 0.01178 0.01391 0.02160 Eigenvalues --- 0.02416 0.02608 0.02826 0.03093 0.03750 Eigenvalues --- 0.03944 0.04214 0.04442 0.05008 0.05554 Eigenvalues --- 0.06197 0.06878 0.07894 0.09291 0.10115 Eigenvalues --- 0.10845 0.11158 0.11580 0.12416 0.12802 Eigenvalues --- 0.15311 0.15480 0.15650 0.17916 0.19287 Eigenvalues --- 0.21655 0.22425 0.27596 0.29597 0.30411 Eigenvalues --- 0.31306 0.32617 0.33197 0.34813 0.35048 Eigenvalues --- 0.35491 0.35678 0.36528 0.37004 0.37546 Eigenvalues --- 0.37841 0.38832 0.40537 0.43161 0.44003 Eigenvalues --- 0.45967 0.49376 0.52484 0.55513 0.68997 Eigenvalues --- 0.74651 0.79728 0.83175 0.99099 1.19349 Eigenvalues --- 1.40214 4.76315 6.88350 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 -0.46234 -0.44059 -0.42844 -0.32678 0.24046 A3 D9 A6 A4 R4 1 -0.22546 0.18689 0.12686 0.12327 -0.12137 RFO step: Lambda0=2.084163023D-06 Lambda=-2.47766796D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.15017723 RMS(Int)= 0.02517658 Iteration 2 RMS(Cart)= 0.11025770 RMS(Int)= 0.00270101 Iteration 3 RMS(Cart)= 0.00552762 RMS(Int)= 0.00022709 Iteration 4 RMS(Cart)= 0.00000889 RMS(Int)= 0.00022704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66553 -0.00172 0.00000 0.00010 0.00000 2.66553 R2 2.83197 -0.00091 0.00000 -0.00285 -0.00296 2.82902 R3 2.29859 0.00044 0.00000 -0.00116 -0.00116 2.29743 R4 6.73705 0.00056 0.00000 0.27294 0.27294 7.00999 R5 2.66876 -0.00091 0.00000 -0.00743 -0.00739 2.66137 R6 2.82889 0.00000 0.00000 0.00407 0.00419 2.83308 R7 2.29954 -0.00053 0.00000 0.00069 0.00069 2.30024 R8 2.54593 0.00208 0.00000 0.01149 0.01153 2.55746 R9 2.06172 -0.00042 0.00000 -0.00234 -0.00234 2.05938 R10 2.06052 0.00031 0.00000 0.00001 0.00001 2.06054 R11 2.81595 -0.00049 0.00000 -0.00465 -0.00468 2.81127 R12 2.54136 0.00108 0.00000 0.00492 0.00493 2.54630 R13 2.07318 0.00009 0.00000 0.00164 0.00164 2.07483 R14 2.87781 0.00019 0.00000 -0.00764 -0.00772 2.87009 R15 2.13066 0.00075 0.00000 0.00190 0.00190 2.13256 R16 2.10938 -0.00002 0.00000 0.00226 0.00226 2.11165 R17 2.81401 -0.00012 0.00000 -0.00198 -0.00198 2.81204 R18 2.11466 0.00140 0.00000 0.00478 0.00478 2.11944 R19 2.12329 0.00005 0.00000 0.00118 0.00118 2.12446 R20 2.53930 0.00192 0.00000 0.00377 0.00383 2.54313 R21 2.07625 0.00003 0.00000 0.00101 0.00101 2.07726 R22 2.75109 -0.00126 0.00000 -0.01172 -0.01166 2.73943 R23 2.07631 0.00028 0.00000 0.00057 0.00057 2.07688 R24 2.07692 -0.00004 0.00000 0.00068 0.00068 2.07760 A1 1.88822 0.00034 0.00000 0.00441 0.00470 1.89293 A2 2.04892 -0.00094 0.00000 -0.00834 -0.00850 2.04042 A3 2.07999 -0.00043 0.00000 0.04500 0.04445 2.12444 A4 2.34454 0.00060 0.00000 0.00375 0.00362 2.34816 A5 1.13631 0.00022 0.00000 -0.04014 -0.03926 1.09704 A6 1.56039 0.00048 0.00000 0.00677 0.00690 1.56729 A7 1.87196 0.00135 0.00000 0.00645 0.00584 1.87780 A8 1.89041 -0.00081 0.00000 -0.00555 -0.00584 1.88456 A9 2.03077 0.00201 0.00000 0.01853 0.01855 2.04932 A10 2.36130 -0.00123 0.00000 -0.01385 -0.01382 2.34748 A11 1.88023 0.00029 0.00000 0.00906 0.00869 1.88892 A12 2.11252 0.00111 0.00000 0.02655 0.02644 2.13897 A13 2.28978 -0.00133 0.00000 -0.03439 -0.03449 2.25529 A14 1.88401 -0.00068 0.00000 -0.00917 -0.00953 1.87447 A15 2.12979 -0.00016 0.00000 0.00261 0.00279 2.13258 A16 2.26877 0.00090 0.00000 0.00630 0.00646 2.27523 A17 2.07944 0.00158 0.00000 0.01071 0.01045 2.08990 A18 2.05842 -0.00125 0.00000 -0.01232 -0.01220 2.04623 A19 2.14387 -0.00028 0.00000 0.00144 0.00156 2.14543 A20 1.93987 -0.00144 0.00000 0.00723 0.00681 1.94668 A21 1.84753 0.00189 0.00000 0.00823 0.00830 1.85583 A22 1.95630 0.00022 0.00000 -0.00789 -0.00778 1.94853 A23 1.86592 0.00137 0.00000 0.00443 0.00443 1.87035 A24 1.93004 0.00063 0.00000 -0.00389 -0.00375 1.92630 A25 1.92024 -0.00262 0.00000 -0.00721 -0.00725 1.91299 A26 1.92639 0.00137 0.00000 0.01589 0.01556 1.94196 A27 1.89758 0.00006 0.00000 0.01081 0.01108 1.90866 A28 1.92899 -0.00018 0.00000 -0.00200 -0.00204 1.92695 A29 1.93756 -0.00005 0.00000 -0.02040 -0.02041 1.91715 A30 1.90147 -0.00156 0.00000 0.00181 0.00185 1.90332 A31 1.87126 0.00033 0.00000 -0.00695 -0.00705 1.86421 A32 2.10599 -0.00029 0.00000 0.00161 0.00146 2.10745 A33 2.03977 0.00029 0.00000 -0.00205 -0.00198 2.03780 A34 2.13696 -0.00002 0.00000 0.00041 0.00049 2.13745 A35 2.09490 -0.00044 0.00000 0.00112 0.00103 2.09593 A36 2.13451 0.00035 0.00000 -0.00253 -0.00249 2.13203 A37 2.05305 0.00010 0.00000 0.00148 0.00153 2.05458 A38 2.09195 -0.00010 0.00000 0.00290 0.00273 2.09468 A39 2.13896 0.00022 0.00000 -0.00104 -0.00095 2.13801 A40 2.05181 -0.00015 0.00000 -0.00188 -0.00179 2.05002 A41 2.54905 0.00162 0.00000 -0.05459 -0.05459 2.49446 D1 -0.02849 0.00019 0.00000 -0.02688 -0.02708 -0.05556 D2 3.06264 0.00020 0.00000 -0.02967 -0.02973 3.03291 D3 1.21231 0.00055 0.00000 -0.06414 -0.06442 1.14789 D4 0.10593 -0.00226 0.00000 -0.00487 -0.00478 0.10115 D5 -3.06984 -0.00085 0.00000 -0.01202 -0.01174 -3.08157 D6 -2.97300 -0.00220 0.00000 -0.00091 -0.00096 -2.97397 D7 0.13441 -0.00080 0.00000 -0.00806 -0.00792 0.12649 D8 -1.89084 -0.00169 0.00000 -0.04732 -0.04758 -1.93842 D9 1.21658 -0.00028 0.00000 -0.05447 -0.05454 1.16204 D10 -2.37761 -0.00085 0.00000 0.02674 0.02757 -2.35004 D11 -0.67140 -0.00016 0.00000 -0.00565 -0.00633 -0.67774 D12 1.78654 0.00011 0.00000 0.01750 0.01736 1.80390 D13 -0.05093 0.00163 0.00000 0.04575 0.04571 -0.00522 D14 3.05661 0.00057 0.00000 0.02441 0.02428 3.08090 D15 0.11975 -0.00313 0.00000 -0.04930 -0.04932 0.07044 D16 -3.05633 -0.00126 0.00000 -0.01763 -0.01673 -3.07306 D17 -2.97846 -0.00188 0.00000 -0.02312 -0.02363 -3.00209 D18 0.12864 -0.00001 0.00000 0.00855 0.00896 0.13759 D19 -0.13369 0.00317 0.00000 0.03199 0.03200 -0.10169 D20 3.04572 0.00165 0.00000 0.04004 0.03987 3.08559 D21 3.04718 0.00096 0.00000 -0.00589 -0.00520 3.04197 D22 -0.05659 -0.00056 0.00000 0.00216 0.00267 -0.05393 D23 -0.66095 0.00086 0.00000 0.04492 0.04495 -0.61599 D24 1.35883 0.00282 0.00000 0.05845 0.05850 1.41733 D25 -2.83069 0.00096 0.00000 0.05045 0.05054 -2.78015 D26 2.53688 -0.00011 0.00000 0.04827 0.04823 2.58512 D27 -1.72653 0.00185 0.00000 0.06179 0.06179 -1.66474 D28 0.36713 -0.00001 0.00000 0.05379 0.05382 0.42096 D29 0.08833 0.00040 0.00000 -0.01232 -0.01238 0.07595 D30 -3.08666 -0.00051 0.00000 -0.01308 -0.01313 -3.09978 D31 -3.11239 0.00139 0.00000 -0.01628 -0.01629 -3.12869 D32 -0.00420 0.00048 0.00000 -0.01704 -0.01704 -0.02124 D33 0.84235 -0.00092 0.00000 -0.04638 -0.04638 0.79597 D34 2.97148 -0.00008 0.00000 -0.05460 -0.05453 2.91695 D35 -1.26229 0.00025 0.00000 -0.05773 -0.05766 -1.31995 D36 -1.16604 -0.00320 0.00000 -0.06243 -0.06246 -1.22850 D37 0.96309 -0.00236 0.00000 -0.07065 -0.07061 0.89248 D38 3.01251 -0.00202 0.00000 -0.07378 -0.07374 2.93877 D39 3.02689 -0.00122 0.00000 -0.05421 -0.05427 2.97262 D40 -1.12717 -0.00038 0.00000 -0.06243 -0.06242 -1.18959 D41 0.92225 -0.00005 0.00000 -0.06556 -0.06555 0.85670 D42 0.73431 0.00002 0.00000 -0.34136 -0.34122 0.39309 D43 2.80383 -0.00003 0.00000 -0.32673 -0.32688 2.47695 D44 -1.38280 0.00008 0.00000 -0.33283 -0.33282 -1.71562 D45 -0.52199 -0.00046 0.00000 0.01790 0.01800 -0.50400 D46 2.65160 0.00003 0.00000 0.01892 0.01897 2.67056 D47 -2.62737 -0.00141 0.00000 0.00716 0.00735 -2.62002 D48 0.54622 -0.00092 0.00000 0.00817 0.00833 0.55454 D49 1.59904 -0.00083 0.00000 0.02661 0.02664 1.62568 D50 -1.51056 -0.00034 0.00000 0.02762 0.02761 -1.48295 D51 -0.04906 0.00078 0.00000 0.01162 0.01172 -0.03734 D52 3.13447 0.00041 0.00000 0.00948 0.00948 -3.13923 D53 3.05872 0.00027 0.00000 0.01051 0.01064 3.06936 D54 -0.04094 -0.00010 0.00000 0.00836 0.00841 -0.03253 D55 0.29826 -0.00100 0.00000 -0.01784 -0.01790 0.28036 D56 -2.81158 -0.00015 0.00000 -0.01713 -0.01720 -2.82878 D57 -2.88334 -0.00065 0.00000 -0.01589 -0.01586 -2.89920 D58 0.29000 0.00021 0.00000 -0.01518 -0.01516 0.27484 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 1.141248 0.001800 NO RMS Displacement 0.249244 0.001200 NO Predicted change in Energy=-1.762537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.739870 -0.403248 1.048578 2 8 0 -4.487682 -1.126624 0.096149 3 6 0 -3.625499 -2.071086 -0.493800 4 6 0 -2.270515 -1.912443 0.127858 5 6 0 -2.359395 -0.979729 1.104430 6 1 0 -1.404005 -2.486140 -0.200237 7 1 0 -1.608725 -0.622185 1.809841 8 8 0 -4.107886 -2.841593 -1.303293 9 8 0 -4.292112 0.540282 1.580392 10 6 0 0.694024 0.934252 1.048750 11 6 0 0.124780 2.093304 0.310046 12 6 0 0.854974 2.332571 -1.000022 13 6 0 1.065047 1.059420 -1.741165 14 6 0 1.184685 -0.108237 -1.082872 15 6 0 1.156036 -0.131771 0.366300 16 1 0 0.263161 3.046898 -1.630412 17 1 0 -0.938090 1.814643 0.052805 18 1 0 0.128932 3.021161 0.932720 19 1 0 0.661893 0.972475 2.145565 20 1 0 1.147844 1.131363 -2.834919 21 1 0 1.342491 -1.061493 -1.606595 22 1 0 1.550209 -1.027881 0.866632 23 1 0 1.852237 2.815648 -0.810375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410538 0.000000 3 C 2.274575 1.408335 0.000000 4 C 2.298782 2.352519 1.499202 0.000000 5 C 1.497051 2.359622 2.312665 1.353347 0.000000 6 H 3.369605 3.383074 2.278922 1.089777 2.210022 7 H 2.273595 3.388155 3.387248 2.220766 1.090389 8 O 3.407676 2.245841 1.217234 2.507478 3.510113 9 O 1.215750 2.240492 3.400866 3.494649 2.504470 10 C 4.631233 5.657273 5.483593 4.211912 3.604135 11 C 4.659798 5.629253 5.661528 4.670828 4.030595 12 C 5.726610 6.458452 6.302626 5.390820 5.072693 13 C 5.745371 6.243982 5.775569 4.842643 4.897176 14 C 5.374137 5.882428 5.228542 4.081597 4.254914 15 C 4.950666 5.737096 5.231041 3.868966 3.690816 16 H 5.924926 6.555136 6.527428 5.840042 5.529094 17 H 3.709525 4.610047 4.756031 3.958808 3.306741 18 H 5.167942 6.262356 6.485498 5.544872 4.714698 19 H 4.740412 5.926588 5.883131 4.581802 3.744762 20 H 6.428555 6.741574 6.206554 5.452337 5.681188 21 H 5.771795 6.074084 5.190232 4.097103 4.589150 22 H 5.329935 6.087654 5.452248 3.990761 3.917125 23 H 6.714809 7.520497 7.347515 6.342887 5.984079 6 7 8 9 10 6 H 0.000000 7 H 2.748936 0.000000 8 O 2.941777 4.567623 0.000000 9 O 4.546540 2.933350 4.448220 0.000000 10 C 4.202472 2.881737 6.545796 5.029852 0.000000 11 C 4.854778 3.553633 6.698621 4.851246 1.487658 12 C 5.381693 4.764003 7.175927 6.030202 2.485693 13 C 4.587120 4.752525 6.493756 6.324666 2.817259 14 C 3.624194 4.054019 5.960799 6.124448 2.423086 15 C 3.523893 3.157249 6.151386 5.622099 1.347442 16 H 5.953096 5.366700 7.340803 6.110883 3.439016 17 H 4.333340 3.078158 5.793716 3.899613 2.104945 18 H 5.827851 4.130710 7.571147 5.110760 2.165175 19 H 4.661838 2.794880 7.013739 5.004835 1.097951 20 H 5.151680 5.678679 6.764093 7.031178 3.915060 21 H 3.398632 4.535934 5.741720 6.668682 3.384430 22 H 3.462963 3.321611 6.325517 6.091084 2.148531 23 H 6.251746 5.537372 8.232279 6.974675 2.887466 11 12 13 14 15 11 C 0.000000 12 C 1.518786 0.000000 13 C 2.482032 1.488065 0.000000 14 C 2.812544 2.464370 1.345765 0.000000 15 C 2.453083 2.833806 2.422524 1.449646 0.000000 16 H 2.166533 1.121560 2.146010 3.332249 3.858501 17 H 1.128502 2.142843 2.793072 3.081137 2.876139 18 H 1.117435 2.176416 3.445926 3.869155 3.364039 19 H 2.216727 3.432472 3.908550 3.444424 2.151586 20 H 3.444241 2.212582 1.099241 2.146540 3.441421 21 H 3.887039 3.482136 2.143211 1.099038 2.188941 22 H 3.476123 3.906454 3.375324 2.186302 1.099416 23 H 2.182025 1.124216 2.137844 3.011475 3.249083 16 17 18 19 20 16 H 0.000000 17 H 2.407213 0.000000 18 H 2.566773 1.835340 0.000000 19 H 4.326687 2.765653 2.439704 0.000000 20 H 2.429563 3.627250 4.336430 5.006658 0.000000 21 H 4.247870 4.028252 4.958721 4.321915 2.520968 22 H 4.949298 3.864439 4.291753 2.534995 4.304151 23 H 1.803081 3.087559 2.459756 3.681276 2.726126 21 22 23 21 H 0.000000 22 H 2.482163 0.000000 23 H 3.990743 4.204318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.172106 -1.195984 -0.053154 2 8 0 -3.070308 -0.299996 0.563335 3 6 0 -2.712257 1.002676 0.165526 4 6 0 -1.522547 0.899147 -0.740829 5 6 0 -1.254212 -0.412447 -0.938986 6 1 0 -1.009967 1.775002 -1.138010 7 1 0 -0.503483 -0.892539 -1.567370 8 8 0 -3.417285 1.918817 0.546683 9 8 0 -2.254759 -2.365729 0.267647 10 6 0 2.329831 -0.774427 -1.054739 11 6 0 2.470402 -1.269351 0.341118 12 6 0 3.359423 -0.357779 1.169000 13 6 0 3.007815 1.073133 0.961151 14 6 0 2.480368 1.489691 -0.204767 15 6 0 2.290936 0.551169 -1.293236 16 1 0 3.254868 -0.621810 2.254013 17 1 0 1.438601 -1.231589 0.796613 18 1 0 2.854760 -2.318212 0.369747 19 1 0 2.204335 -1.526801 -1.844474 20 1 0 3.230095 1.762512 1.787999 21 1 0 2.214257 2.540856 -0.383991 22 1 0 2.149768 0.966052 -2.301532 23 1 0 4.439662 -0.513168 0.899184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593076 0.3862344 0.3409807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.1605333277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997793 0.065804 0.005799 -0.006782 Ang= 7.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.911971425724E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9980 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 0.001196108 -0.001314387 -0.000607517 2 8 -0.000485431 0.000758803 -0.001064594 3 6 0.002535269 -0.001727156 0.003315514 4 6 -0.000077440 0.001769022 0.005188831 5 6 -0.002086357 -0.001882381 -0.008508858 6 1 -0.000829970 -0.002045889 -0.000011011 7 1 0.000681885 0.000863965 -0.000693396 8 8 0.000567760 0.002959525 -0.000517291 9 8 -0.002109129 0.000434152 0.002689708 10 6 -0.000798578 -0.003353115 -0.001501573 11 6 0.000665283 -0.003459095 -0.002044137 12 6 -0.000212827 0.001325641 -0.003229832 13 6 0.000931268 -0.000899844 0.001365978 14 6 0.003090464 0.001483203 -0.003751975 15 6 -0.000797001 0.001851020 0.005009542 16 1 -0.000707440 0.000339769 0.000137654 17 1 -0.001443489 0.004405540 0.003391732 18 1 -0.000481669 -0.000165253 0.000171290 19 1 0.000579604 -0.000242174 -0.000074406 20 1 -0.000548804 -0.000410169 0.000273066 21 1 0.000358306 -0.000145470 -0.000096927 22 1 -0.000255143 0.000118635 0.000283389 23 1 0.000227331 -0.000664343 0.000274812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008508858 RMS 0.002089499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039124 RMS 0.001219939 Search for a saddle point. Step number 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.46039 -0.00036 0.01179 0.01392 0.02161 Eigenvalues --- 0.02418 0.02614 0.02860 0.03092 0.03755 Eigenvalues --- 0.03953 0.04219 0.04451 0.05007 0.05587 Eigenvalues --- 0.06200 0.06879 0.07927 0.09305 0.10132 Eigenvalues --- 0.10840 0.11155 0.11576 0.12416 0.12801 Eigenvalues --- 0.15263 0.15477 0.15642 0.17743 0.19230 Eigenvalues --- 0.21730 0.22434 0.27560 0.29599 0.30384 Eigenvalues --- 0.31275 0.32603 0.33187 0.34801 0.35015 Eigenvalues --- 0.35440 0.35684 0.36541 0.36995 0.37459 Eigenvalues --- 0.37756 0.38821 0.40440 0.43234 0.43994 Eigenvalues --- 0.45935 0.49278 0.52491 0.55535 0.68858 Eigenvalues --- 0.74700 0.79705 0.82803 0.99095 1.19360 Eigenvalues --- 1.40179 4.75692 6.85782 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 -0.46672 -0.43397 -0.43109 -0.32579 0.24050 A3 D9 A6 A4 R4 1 -0.22427 0.18707 0.12709 0.12404 -0.12195 RFO step: Lambda0=2.431495937D-06 Lambda=-2.30894530D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.15303825 RMS(Int)= 0.02589518 Iteration 2 RMS(Cart)= 0.11848998 RMS(Int)= 0.00307723 Iteration 3 RMS(Cart)= 0.00666746 RMS(Int)= 0.00020327 Iteration 4 RMS(Cart)= 0.00001299 RMS(Int)= 0.00020317 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66553 -0.00120 0.00000 0.00047 0.00032 2.66585 R2 2.82902 -0.00024 0.00000 0.00036 0.00015 2.82917 R3 2.29743 0.00247 0.00000 0.00151 0.00151 2.29894 R4 7.00999 0.00051 0.00000 0.27497 0.27497 7.28495 R5 2.66137 -0.00017 0.00000 0.00689 0.00701 2.66838 R6 2.83308 -0.00242 0.00000 -0.00665 -0.00643 2.82665 R7 2.30024 -0.00175 0.00000 -0.00086 -0.00086 2.29938 R8 2.55746 -0.00504 0.00000 -0.01184 -0.01183 2.54563 R9 2.05938 0.00042 0.00000 0.00157 0.00157 2.06095 R10 2.06054 0.00030 0.00000 0.00306 0.00306 2.06360 R11 2.81127 0.00124 0.00000 -0.00028 -0.00036 2.81091 R12 2.54630 -0.00279 0.00000 -0.00786 -0.00784 2.53846 R13 2.07483 -0.00010 0.00000 0.00108 0.00108 2.07591 R14 2.87009 0.00216 0.00000 0.00693 0.00683 2.87692 R15 2.13256 0.00016 0.00000 -0.00154 -0.00154 2.13102 R16 2.11165 -0.00004 0.00000 0.00178 0.00178 2.11343 R17 2.81204 0.00026 0.00000 -0.00237 -0.00239 2.80964 R18 2.11944 0.00051 0.00000 -0.00347 -0.00347 2.11597 R19 2.12446 -0.00004 0.00000 -0.00016 -0.00016 2.12430 R20 2.54313 -0.00075 0.00000 -0.00686 -0.00678 2.53635 R21 2.07726 -0.00034 0.00000 -0.00008 -0.00008 2.07718 R22 2.73943 0.00332 0.00000 0.01158 0.01169 2.75112 R23 2.07688 0.00022 0.00000 -0.00017 -0.00017 2.07671 R24 2.07760 -0.00006 0.00000 -0.00007 -0.00007 2.07752 A1 1.89293 -0.00097 0.00000 -0.00310 -0.00269 1.89023 A2 2.04042 0.00011 0.00000 0.00019 -0.00007 2.04035 A3 2.12444 -0.00029 0.00000 0.03859 0.03782 2.16226 A4 2.34816 0.00087 0.00000 0.00281 0.00268 2.35084 A5 1.09704 0.00015 0.00000 -0.03755 -0.03669 1.06035 A6 1.56729 0.00049 0.00000 0.00829 0.00824 1.57553 A7 1.87780 -0.00146 0.00000 -0.00699 -0.00717 1.87063 A8 1.88456 0.00161 0.00000 0.00705 0.00692 1.89149 A9 2.04932 -0.00175 0.00000 -0.01729 -0.01776 2.03156 A10 2.34748 0.00018 0.00000 0.01300 0.01254 2.36002 A11 1.88892 -0.00110 0.00000 -0.00543 -0.00532 1.88360 A12 2.13897 -0.00091 0.00000 -0.02137 -0.02146 2.11751 A13 2.25529 0.00201 0.00000 0.02677 0.02668 2.28197 A14 1.87447 0.00213 0.00000 0.00910 0.00884 1.88332 A15 2.13258 -0.00090 0.00000 0.00500 0.00513 2.13771 A16 2.27523 -0.00118 0.00000 -0.01402 -0.01390 2.26134 A17 2.08990 0.00132 0.00000 0.01013 0.00977 2.09966 A18 2.04623 -0.00023 0.00000 0.00250 0.00261 2.04884 A19 2.14543 -0.00103 0.00000 -0.01167 -0.01156 2.13387 A20 1.94668 -0.00103 0.00000 0.01306 0.01259 1.95926 A21 1.85583 0.00153 0.00000 0.01036 0.01038 1.86622 A22 1.94853 0.00005 0.00000 -0.00983 -0.00966 1.93886 A23 1.87035 0.00160 0.00000 0.00230 0.00223 1.87258 A24 1.92630 0.00041 0.00000 -0.00458 -0.00440 1.92190 A25 1.91299 -0.00252 0.00000 -0.01073 -0.01078 1.90221 A26 1.94196 0.00051 0.00000 0.00861 0.00816 1.95012 A27 1.90866 -0.00082 0.00000 -0.01298 -0.01284 1.89582 A28 1.92695 0.00006 0.00000 -0.00195 -0.00185 1.92509 A29 1.91715 0.00132 0.00000 0.00652 0.00669 1.92385 A30 1.90332 -0.00150 0.00000 -0.00674 -0.00659 1.89673 A31 1.86421 0.00043 0.00000 0.00653 0.00645 1.87066 A32 2.10745 0.00009 0.00000 0.00846 0.00823 2.11568 A33 2.03780 0.00027 0.00000 -0.00117 -0.00105 2.03675 A34 2.13745 -0.00038 0.00000 -0.00734 -0.00722 2.13022 A35 2.09593 -0.00019 0.00000 0.00186 0.00175 2.09768 A36 2.13203 0.00009 0.00000 0.00058 0.00063 2.13266 A37 2.05458 0.00011 0.00000 -0.00232 -0.00227 2.05230 A38 2.09468 -0.00008 0.00000 0.00053 0.00037 2.09505 A39 2.13801 -0.00033 0.00000 -0.00274 -0.00267 2.13534 A40 2.05002 0.00039 0.00000 0.00234 0.00242 2.05243 A41 2.49446 0.00172 0.00000 -0.05739 -0.05739 2.43706 D1 -0.05556 0.00099 0.00000 -0.00281 -0.00289 -0.05846 D2 3.03291 0.00117 0.00000 -0.00423 -0.00423 3.02868 D3 1.14789 0.00061 0.00000 -0.04422 -0.04460 1.10329 D4 0.10115 -0.00165 0.00000 -0.00229 -0.00220 0.09896 D5 -3.08157 -0.00053 0.00000 -0.00096 -0.00081 -3.08239 D6 -2.97397 -0.00182 0.00000 -0.00034 -0.00034 -2.97431 D7 0.12649 -0.00070 0.00000 0.00100 0.00104 0.12753 D8 -1.93842 -0.00173 0.00000 -0.04284 -0.04308 -1.98150 D9 1.16204 -0.00061 0.00000 -0.04151 -0.04169 1.12034 D10 -2.35004 0.00003 0.00000 0.03290 0.03361 -2.31644 D11 -0.67774 -0.00098 0.00000 -0.00984 -0.01041 -0.68815 D12 1.80390 -0.00035 0.00000 0.01190 0.01176 1.81566 D13 -0.00522 0.00019 0.00000 0.00727 0.00733 0.00211 D14 3.08090 0.00080 0.00000 0.04979 0.04925 3.13015 D15 0.07044 -0.00130 0.00000 -0.00926 -0.00926 0.06118 D16 -3.07306 -0.00063 0.00000 -0.02176 -0.02146 -3.09452 D17 -3.00209 -0.00199 0.00000 -0.06073 -0.06109 -3.06318 D18 0.13759 -0.00132 0.00000 -0.07322 -0.07329 0.06431 D19 -0.10169 0.00177 0.00000 0.00689 0.00684 -0.09485 D20 3.08559 0.00050 0.00000 0.00473 0.00465 3.09024 D21 3.04197 0.00104 0.00000 0.02056 0.02067 3.06265 D22 -0.05393 -0.00022 0.00000 0.01839 0.01848 -0.03545 D23 -0.61599 0.00077 0.00000 0.04716 0.04722 -0.56878 D24 1.41733 0.00305 0.00000 0.06284 0.06295 1.48029 D25 -2.78015 0.00097 0.00000 0.05073 0.05086 -2.72929 D26 2.58512 -0.00026 0.00000 0.03010 0.03003 2.61515 D27 -1.66474 0.00201 0.00000 0.04578 0.04577 -1.61897 D28 0.42096 -0.00007 0.00000 0.03367 0.03368 0.45464 D29 0.07595 0.00043 0.00000 -0.00981 -0.00979 0.06616 D30 -3.09978 -0.00033 0.00000 -0.00539 -0.00541 -3.10519 D31 -3.12869 0.00156 0.00000 0.00882 0.00881 -3.11988 D32 -0.02124 0.00080 0.00000 0.01324 0.01319 -0.00805 D33 0.79597 -0.00091 0.00000 -0.05490 -0.05490 0.74108 D34 2.91695 0.00053 0.00000 -0.04984 -0.04988 2.86707 D35 -1.31995 0.00060 0.00000 -0.05082 -0.05076 -1.37071 D36 -1.22850 -0.00314 0.00000 -0.07570 -0.07569 -1.30419 D37 0.89248 -0.00170 0.00000 -0.07064 -0.07068 0.82180 D38 2.93877 -0.00163 0.00000 -0.07162 -0.07156 2.86721 D39 2.97262 -0.00130 0.00000 -0.06156 -0.06159 2.91102 D40 -1.18959 0.00015 0.00000 -0.05650 -0.05658 -1.24617 D41 0.85670 0.00022 0.00000 -0.05748 -0.05745 0.79924 D42 0.39309 -0.00024 0.00000 -0.34967 -0.34950 0.04359 D43 2.47695 0.00018 0.00000 -0.32791 -0.32809 2.14886 D44 -1.71562 0.00020 0.00000 -0.33806 -0.33804 -2.05366 D45 -0.50400 -0.00024 0.00000 0.02728 0.02737 -0.47663 D46 2.67056 0.00014 0.00000 0.02879 0.02884 2.69940 D47 -2.62002 -0.00044 0.00000 0.03356 0.03363 -2.58639 D48 0.55454 -0.00006 0.00000 0.03507 0.03509 0.58964 D49 1.62568 -0.00084 0.00000 0.02588 0.02588 1.65155 D50 -1.48295 -0.00047 0.00000 0.02740 0.02734 -1.45560 D51 -0.03734 0.00096 0.00000 0.01154 0.01152 -0.02583 D52 -3.13923 0.00044 0.00000 0.00799 0.00793 -3.13131 D53 3.06936 0.00058 0.00000 0.01008 0.01011 3.07947 D54 -0.03253 0.00006 0.00000 0.00653 0.00652 -0.02601 D55 0.28036 -0.00090 0.00000 -0.02124 -0.02132 0.25904 D56 -2.82878 -0.00017 0.00000 -0.02534 -0.02540 -2.85418 D57 -2.89920 -0.00041 0.00000 -0.01778 -0.01783 -2.91703 D58 0.27484 0.00033 0.00000 -0.02189 -0.02191 0.25293 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 1.167566 0.001800 NO RMS Displacement 0.262167 0.001200 NO Predicted change in Energy=-1.657167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.603686 -0.595432 1.178941 2 8 0 -4.488322 -1.222039 0.276233 3 6 0 -3.703092 -1.985330 -0.615208 4 6 0 -2.265307 -1.819822 -0.237322 5 6 0 -2.213539 -1.059946 0.873783 6 1 0 -1.469047 -2.286839 -0.818086 7 1 0 -1.350256 -0.758767 1.470872 8 8 0 -4.305766 -2.612149 -1.466347 9 8 0 -4.086543 0.207143 1.955284 10 6 0 0.691176 1.120686 1.155732 11 6 0 0.152050 2.211722 0.300425 12 6 0 0.817963 2.254218 -1.067949 13 6 0 0.992204 0.892129 -1.637970 14 6 0 1.113998 -0.183648 -0.844677 15 6 0 1.109476 -0.029952 0.603011 16 1 0 0.191610 2.882570 -1.751056 17 1 0 -0.940938 1.989180 0.134515 18 1 0 0.248588 3.204528 0.806177 19 1 0 0.691299 1.283427 2.242136 20 1 0 1.049204 0.818724 -2.733230 21 1 0 1.252912 -1.196210 -1.248547 22 1 0 1.482281 -0.870547 1.205547 23 1 0 1.826272 2.745944 -0.995884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410708 0.000000 3 C 2.271711 1.412044 0.000000 4 C 2.301345 2.358575 1.495800 0.000000 5 C 1.497132 2.357536 2.300478 1.347088 0.000000 6 H 3.377226 3.383394 2.263410 1.090606 2.218548 7 H 2.278124 3.389578 3.375207 2.209317 1.092008 8 O 3.399649 2.236586 1.216780 2.510330 3.501850 9 O 1.216547 2.241249 3.400206 3.497572 2.506652 10 C 4.625088 5.752311 5.665083 4.396360 3.643079 11 C 4.770478 5.772725 5.771980 4.731399 4.077814 12 C 5.720140 6.484431 6.214393 5.176321 4.893262 13 C 5.591961 6.178191 5.601037 4.464064 4.516225 14 C 5.149868 5.806951 5.148114 3.803373 3.846233 15 C 4.781774 5.732643 5.335576 3.911388 3.489504 16 H 5.923314 6.546715 6.336822 5.517275 5.312058 17 H 3.855032 4.787060 4.897786 4.049779 3.385735 18 H 5.423898 6.504894 6.676132 5.714250 4.924671 19 H 4.807015 6.080346 6.177367 4.951705 3.975157 20 H 6.241338 6.624634 5.910419 4.917058 5.213966 21 H 5.462617 5.940319 5.058242 3.713399 4.066834 22 H 5.093472 6.052707 5.607672 4.126428 3.715511 23 H 6.736402 7.565532 7.287232 6.177593 5.856666 6 7 8 9 10 6 H 0.000000 7 H 2.754713 0.000000 8 O 2.927976 4.560408 0.000000 9 O 4.556623 2.941922 4.438921 0.000000 10 C 4.491519 2.792687 6.766002 4.929548 0.000000 11 C 4.910812 3.528551 6.801716 4.972179 1.487470 12 C 5.090584 4.497207 7.077630 6.114297 2.499146 13 C 4.103145 4.228176 6.354361 6.258942 2.819154 14 C 3.331102 3.430026 5.971427 5.919301 2.425221 15 C 3.709695 2.708253 6.346245 5.374335 1.343295 16 H 5.509175 5.100736 7.106292 6.260787 3.435582 17 H 4.412560 3.082954 5.920900 4.047923 2.112100 18 H 5.978596 4.325024 7.729181 5.394268 2.158812 19 H 5.174828 2.988871 7.341595 4.905960 1.098525 20 H 4.433270 5.091204 6.484719 6.980837 3.917064 21 H 2.963752 3.789865 5.740316 6.383080 3.385869 22 H 3.848546 2.847131 6.608606 5.721479 2.143207 23 H 6.018276 5.334625 8.156739 7.079286 2.925639 11 12 13 14 15 11 C 0.000000 12 C 1.522398 0.000000 13 C 2.490896 1.486799 0.000000 14 C 2.823898 2.465903 1.342178 0.000000 15 C 2.456283 2.845087 2.426104 1.455830 0.000000 16 H 2.158745 1.119723 2.148394 3.327765 3.855762 17 H 1.127686 2.147067 2.842932 3.146865 2.915576 18 H 1.118377 2.177068 3.445868 3.867038 3.353247 19 H 2.218729 3.451832 3.911378 3.443747 2.141627 20 H 3.456645 2.210719 1.099196 2.139061 3.443021 21 H 3.901950 3.482420 2.140275 1.098950 2.192943 22 H 3.476944 3.921003 3.381241 2.193372 1.099378 23 H 2.183766 1.124134 2.131801 3.018726 3.282661 16 17 18 19 20 16 H 0.000000 17 H 2.374066 0.000000 18 H 2.578050 1.828435 0.000000 19 H 4.330419 2.757599 2.438975 0.000000 20 H 2.441229 3.681657 4.342862 5.009822 0.000000 21 H 4.244447 4.107621 4.959541 4.318434 2.511124 22 H 4.949063 3.898351 4.276416 2.517891 4.307570 23 H 1.805844 3.083496 2.438608 3.729865 2.708576 21 22 23 21 H 0.000000 22 H 2.486210 0.000000 23 H 3.991637 4.247781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.114672 -1.194769 -0.062336 2 8 0 -3.120480 -0.346395 0.446298 3 6 0 -2.747672 0.978429 0.130510 4 6 0 -1.449434 0.938814 -0.611398 5 6 0 -1.115662 -0.353414 -0.794116 6 1 0 -0.944951 1.854933 -0.920663 7 1 0 -0.265241 -0.783445 -1.327352 8 8 0 -3.513256 1.855086 0.485344 9 8 0 -2.197213 -2.375795 0.217579 10 6 0 2.454911 -1.076108 -0.766798 11 6 0 2.591960 -1.134523 0.713193 12 6 0 3.295650 0.092565 1.276017 13 6 0 2.818887 1.344666 0.631415 14 6 0 2.332548 1.341544 -0.619547 15 6 0 2.292571 0.104672 -1.386352 16 1 0 3.115616 0.132860 2.380437 17 1 0 1.547972 -1.147130 1.139345 18 1 0 3.126182 -2.064077 1.031475 19 1 0 2.451337 -2.029769 -1.312028 20 1 0 2.916702 2.269762 1.216960 21 1 0 1.984724 2.258849 -1.114786 22 1 0 2.154458 0.184089 -2.474126 23 1 0 4.406278 0.009496 1.123438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868202 0.3908141 0.3436748 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.3262277498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997337 0.071661 0.005852 -0.012189 Ang= 8.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.925481193750E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9980 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 -0.000783155 -0.000329121 -0.000920500 2 8 0.003140973 0.000379278 0.000203236 3 6 -0.003384077 0.001748368 -0.000604465 4 6 -0.001704005 -0.005399793 -0.000616194 5 6 0.000660966 0.003604581 -0.000581129 6 1 0.000529128 -0.000427930 0.001031003 7 1 0.000486723 0.001765945 -0.000142567 8 8 0.000976963 -0.000199011 -0.000852135 9 8 -0.000436200 -0.001259101 0.002201461 10 6 -0.000946394 0.000955255 -0.000266454 11 6 0.001013708 -0.002972247 -0.002101704 12 6 -0.000740864 -0.000282290 0.001122708 13 6 0.000215488 0.001917399 -0.001048705 14 6 0.002897856 -0.001699363 0.003956766 15 6 0.000072485 -0.002129904 -0.002643196 16 1 -0.000528542 0.000740616 -0.001448300 17 1 -0.000776086 0.003436190 0.002840184 18 1 -0.000280178 0.000042143 -0.000036058 19 1 -0.000407425 0.000519507 0.000049364 20 1 -0.000441297 0.000153079 -0.000249191 21 1 0.000354502 -0.000264040 0.000111179 22 1 -0.000027045 -0.000125194 -0.000257034 23 1 0.000106478 -0.000174366 0.000251731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399793 RMS 0.001578311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003079149 RMS 0.000973594 Search for a saddle point. Step number 28 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45949 -0.00066 0.01183 0.01393 0.02158 Eigenvalues --- 0.02417 0.02615 0.02891 0.03097 0.03758 Eigenvalues --- 0.03945 0.04217 0.04450 0.05009 0.05614 Eigenvalues --- 0.06198 0.06877 0.07943 0.09313 0.10144 Eigenvalues --- 0.10831 0.11153 0.11574 0.12416 0.12801 Eigenvalues --- 0.15230 0.15472 0.15643 0.17592 0.19202 Eigenvalues --- 0.21794 0.22446 0.27497 0.29594 0.30319 Eigenvalues --- 0.31247 0.32591 0.33180 0.34775 0.34974 Eigenvalues --- 0.35373 0.35692 0.36557 0.36972 0.37303 Eigenvalues --- 0.37713 0.38813 0.40343 0.43315 0.43989 Eigenvalues --- 0.45902 0.49185 0.52510 0.55544 0.68689 Eigenvalues --- 0.74749 0.79645 0.82423 0.99086 1.19361 Eigenvalues --- 1.40151 4.74999 6.83221 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.47119 0.43321 0.42761 0.32491 -0.24099 A3 D9 A6 A4 R4 1 0.22192 -0.18696 -0.12791 -0.12466 0.12130 RFO step: Lambda0=1.126106303D-08 Lambda=-2.53021285D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.15580094 RMS(Int)= 0.02614984 Iteration 2 RMS(Cart)= 0.12372171 RMS(Int)= 0.00332533 Iteration 3 RMS(Cart)= 0.00761824 RMS(Int)= 0.00020884 Iteration 4 RMS(Cart)= 0.00001702 RMS(Int)= 0.00020868 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 -0.00076 0.00000 0.00054 0.00045 2.66630 R2 2.82917 -0.00039 0.00000 0.00018 0.00006 2.82923 R3 2.29894 0.00075 0.00000 -0.00090 -0.00090 2.29804 R4 7.28495 0.00036 0.00000 0.27505 0.27505 7.56000 R5 2.66838 -0.00092 0.00000 -0.00711 -0.00705 2.66132 R6 2.82665 0.00046 0.00000 0.00352 0.00365 2.83030 R7 2.29938 0.00021 0.00000 0.00090 0.00090 2.30028 R8 2.54563 0.00302 0.00000 0.01044 0.01046 2.55609 R9 2.06095 0.00002 0.00000 -0.00065 -0.00065 2.06030 R10 2.06360 0.00079 0.00000 0.00397 0.00397 2.06756 R11 2.81091 -0.00012 0.00000 -0.00271 -0.00277 2.80814 R12 2.53846 0.00218 0.00000 0.00681 0.00682 2.54528 R13 2.07591 0.00013 0.00000 0.00197 0.00197 2.07788 R14 2.87692 -0.00005 0.00000 -0.00463 -0.00474 2.87218 R15 2.13102 0.00022 0.00000 -0.00182 -0.00182 2.12919 R16 2.11343 0.00000 0.00000 0.00251 0.00251 2.11594 R17 2.80964 0.00038 0.00000 -0.00033 -0.00032 2.80933 R18 2.11597 0.00159 0.00000 0.00830 0.00830 2.12427 R19 2.12430 0.00004 0.00000 0.00132 0.00132 2.12563 R20 2.53635 0.00308 0.00000 0.00628 0.00636 2.54271 R21 2.07718 0.00022 0.00000 0.00125 0.00125 2.07843 R22 2.75112 -0.00246 0.00000 -0.01417 -0.01410 2.73702 R23 2.07671 0.00025 0.00000 0.00080 0.00080 2.07752 R24 2.07752 -0.00005 0.00000 0.00058 0.00058 2.07810 A1 1.89023 -0.00029 0.00000 0.00353 0.00391 1.89414 A2 2.04035 0.00012 0.00000 -0.00069 -0.00113 2.03922 A3 2.16226 0.00000 0.00000 0.03627 0.03543 2.19769 A4 2.35084 0.00018 0.00000 -0.00228 -0.00226 2.34857 A5 1.06035 -0.00017 0.00000 -0.04250 -0.04174 1.01861 A6 1.57553 0.00033 0.00000 0.01889 0.01858 1.59412 A7 1.87063 0.00195 0.00000 0.00358 0.00309 1.87372 A8 1.89149 -0.00108 0.00000 -0.00239 -0.00252 1.88897 A9 2.03156 0.00193 0.00000 0.01549 0.01554 2.04710 A10 2.36002 -0.00086 0.00000 -0.01324 -0.01320 2.34683 A11 1.88360 0.00019 0.00000 0.00475 0.00451 1.88811 A12 2.11751 0.00078 0.00000 0.01840 0.01837 2.13588 A13 2.28197 -0.00095 0.00000 -0.02280 -0.02282 2.25915 A14 1.88332 -0.00055 0.00000 -0.00706 -0.00743 1.87589 A15 2.13771 -0.00029 0.00000 -0.00211 -0.00194 2.13577 A16 2.26134 0.00089 0.00000 0.00882 0.00898 2.27031 A17 2.09966 0.00123 0.00000 0.01177 0.01140 2.11106 A18 2.04884 -0.00130 0.00000 -0.01523 -0.01505 2.03379 A19 2.13387 0.00008 0.00000 0.00339 0.00357 2.13744 A20 1.95926 -0.00106 0.00000 0.00800 0.00748 1.96674 A21 1.86622 0.00048 0.00000 0.00624 0.00634 1.87256 A22 1.93886 0.00037 0.00000 -0.00690 -0.00677 1.93209 A23 1.87258 0.00220 0.00000 0.00610 0.00612 1.87869 A24 1.92190 0.00008 0.00000 -0.00454 -0.00434 1.91756 A25 1.90221 -0.00205 0.00000 -0.00863 -0.00868 1.89353 A26 1.95012 0.00081 0.00000 0.01236 0.01192 1.96203 A27 1.89582 0.00007 0.00000 0.01231 0.01256 1.90838 A28 1.92509 -0.00019 0.00000 -0.00434 -0.00429 1.92080 A29 1.92385 0.00025 0.00000 -0.01247 -0.01249 1.91136 A30 1.89673 -0.00107 0.00000 -0.00281 -0.00266 1.89407 A31 1.87066 0.00011 0.00000 -0.00595 -0.00604 1.86462 A32 2.11568 -0.00006 0.00000 0.00345 0.00326 2.11894 A33 2.03675 -0.00020 0.00000 -0.00573 -0.00564 2.03111 A34 2.13022 0.00025 0.00000 0.00229 0.00239 2.13261 A35 2.09768 -0.00044 0.00000 0.00157 0.00142 2.09911 A36 2.13266 0.00045 0.00000 -0.00223 -0.00217 2.13049 A37 2.05230 0.00000 0.00000 0.00090 0.00096 2.05327 A38 2.09505 -0.00008 0.00000 0.00206 0.00180 2.09685 A39 2.13534 0.00032 0.00000 -0.00203 -0.00191 2.13343 A40 2.05243 -0.00026 0.00000 0.00011 0.00023 2.05266 A41 2.43706 0.00117 0.00000 -0.05667 -0.05667 2.38039 D1 -0.05846 0.00057 0.00000 -0.01435 -0.01438 -0.07284 D2 3.02868 0.00077 0.00000 -0.00581 -0.00574 3.02294 D3 1.10329 0.00019 0.00000 -0.06104 -0.06134 1.04195 D4 0.09896 -0.00178 0.00000 -0.01190 -0.01185 0.08710 D5 -3.08239 -0.00060 0.00000 -0.02025 -0.02008 -3.10247 D6 -2.97431 -0.00202 0.00000 -0.02276 -0.02279 -2.99710 D7 0.12753 -0.00084 0.00000 -0.03111 -0.03102 0.09651 D8 -1.98150 -0.00190 0.00000 -0.04912 -0.04932 -2.03081 D9 1.12034 -0.00072 0.00000 -0.05747 -0.05755 1.06280 D10 -2.31644 -0.00033 0.00000 0.03790 0.03878 -2.27766 D11 -0.68815 -0.00082 0.00000 -0.00363 -0.00418 -0.69232 D12 1.81566 -0.00075 0.00000 0.00738 0.00704 1.82270 D13 0.00211 0.00059 0.00000 0.03246 0.03243 0.03454 D14 3.13015 -0.00012 0.00000 0.02374 0.02369 -3.12934 D15 0.06118 -0.00172 0.00000 -0.04056 -0.04057 0.02061 D16 -3.09452 -0.00082 0.00000 -0.01746 -0.01705 -3.11157 D17 -3.06318 -0.00085 0.00000 -0.02983 -0.03005 -3.09323 D18 0.06431 0.00005 0.00000 -0.00672 -0.00653 0.05778 D19 -0.09485 0.00203 0.00000 0.03114 0.03111 -0.06374 D20 3.09024 0.00078 0.00000 0.04066 0.04057 3.13082 D21 3.06265 0.00099 0.00000 0.00460 0.00490 3.06755 D22 -0.03545 -0.00026 0.00000 0.01412 0.01437 -0.02108 D23 -0.56878 0.00022 0.00000 0.05488 0.05495 -0.51383 D24 1.48029 0.00261 0.00000 0.07059 0.07066 1.55094 D25 -2.72929 0.00063 0.00000 0.06009 0.06022 -2.66907 D26 2.61515 -0.00032 0.00000 0.05684 0.05683 2.67198 D27 -1.61897 0.00207 0.00000 0.07255 0.07254 -1.54643 D28 0.45464 0.00008 0.00000 0.06205 0.06210 0.51674 D29 0.06616 0.00061 0.00000 -0.01669 -0.01672 0.04944 D30 -3.10519 -0.00024 0.00000 -0.01109 -0.01114 -3.11633 D31 -3.11988 0.00115 0.00000 -0.01919 -0.01916 -3.13904 D32 -0.00805 0.00030 0.00000 -0.01359 -0.01358 -0.02163 D33 0.74108 -0.00073 0.00000 -0.05390 -0.05388 0.68720 D34 2.86707 0.00016 0.00000 -0.05323 -0.05315 2.81392 D35 -1.37071 0.00022 0.00000 -0.05564 -0.05553 -1.42624 D36 -1.30419 -0.00208 0.00000 -0.06975 -0.06978 -1.37397 D37 0.82180 -0.00120 0.00000 -0.06909 -0.06905 0.75275 D38 2.86721 -0.00114 0.00000 -0.07149 -0.07143 2.79578 D39 2.91102 -0.00096 0.00000 -0.06047 -0.06053 2.85050 D40 -1.24617 -0.00007 0.00000 -0.05980 -0.05980 -1.30597 D41 0.79924 -0.00001 0.00000 -0.06221 -0.06218 0.73706 D42 0.04359 -0.00041 0.00000 -0.35007 -0.34989 -0.30630 D43 2.14886 -0.00020 0.00000 -0.33399 -0.33418 1.81469 D44 -2.05366 0.00001 0.00000 -0.34066 -0.34065 -2.39432 D45 -0.47663 -0.00013 0.00000 0.01519 0.01534 -0.46129 D46 2.69940 0.00015 0.00000 0.01497 0.01506 2.71446 D47 -2.58639 -0.00093 0.00000 -0.00012 0.00008 -2.58631 D48 0.58964 -0.00065 0.00000 -0.00034 -0.00020 0.58944 D49 1.65155 -0.00058 0.00000 0.01582 0.01584 1.66740 D50 -1.45560 -0.00030 0.00000 0.01559 0.01556 -1.44004 D51 -0.02583 0.00045 0.00000 0.02232 0.02240 -0.00343 D52 -3.13131 0.00017 0.00000 0.01409 0.01408 -3.11722 D53 3.07947 0.00014 0.00000 0.02240 0.02254 3.10201 D54 -0.02601 -0.00014 0.00000 0.01417 0.01422 -0.01179 D55 0.25904 -0.00096 0.00000 -0.02460 -0.02467 0.23436 D56 -2.85418 -0.00016 0.00000 -0.02991 -0.02997 -2.88415 D57 -2.91703 -0.00068 0.00000 -0.01680 -0.01678 -2.93382 D58 0.25293 0.00012 0.00000 -0.02211 -0.02208 0.23085 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 1.030220 0.001800 NO RMS Displacement 0.271334 0.001200 NO Predicted change in Energy=-1.797224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.442747 -0.819407 1.234042 2 8 0 -4.448191 -1.359730 0.404644 3 6 0 -3.814649 -1.873292 -0.743494 4 6 0 -2.337502 -1.679280 -0.589895 5 6 0 -2.110537 -1.100206 0.611252 6 1 0 -1.626744 -1.971536 -1.363255 7 1 0 -1.168801 -0.810340 1.086836 8 8 0 -4.524610 -2.375788 -1.595062 9 8 0 -3.812457 -0.212697 2.220980 10 6 0 0.749192 1.307534 1.253599 11 6 0 0.189792 2.300408 0.299933 12 6 0 0.742980 2.138588 -1.106432 13 6 0 0.895646 0.711743 -1.494865 14 6 0 1.082004 -0.249975 -0.572441 15 6 0 1.142632 0.089538 0.834266 16 1 0 0.061933 2.655587 -1.836175 17 1 0 -0.922605 2.128067 0.251229 18 1 0 0.371936 3.343921 0.662764 19 1 0 0.781227 1.606471 2.311266 20 1 0 0.881061 0.494617 -2.572979 21 1 0 1.218616 -1.305238 -0.848820 22 1 0 1.537645 -0.669389 1.525136 23 1 0 1.746719 2.639989 -1.186151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410946 0.000000 3 C 2.271483 1.408312 0.000000 4 C 2.299498 2.355043 1.497731 0.000000 5 C 1.497163 2.361073 2.310194 1.352625 0.000000 6 H 3.372124 3.385312 2.276112 1.090264 2.211775 7 H 2.278724 3.394351 3.388287 2.220889 1.094107 8 O 3.405375 2.244335 1.217257 2.505779 3.510367 9 O 1.216072 2.240294 3.397895 3.496767 2.505081 10 C 4.700703 5.903204 5.910557 4.674100 3.793135 11 C 4.878642 5.909185 5.877420 4.797596 4.117354 12 C 5.634524 6.439708 6.082671 4.932778 4.645727 13 C 5.349112 6.037858 5.425296 4.121796 4.093412 14 C 4.905202 5.724448 5.161553 3.706243 3.509464 15 C 4.691663 5.791567 5.560276 4.155512 3.471071 16 H 5.812451 6.440905 6.060741 5.108970 4.981516 17 H 4.000580 4.961655 5.036295 4.147929 3.458691 18 H 5.675514 6.739776 6.835522 5.843180 5.090735 19 H 4.988713 6.307168 6.523986 5.379532 4.310273 20 H 5.908923 6.380107 5.568097 4.360917 4.651069 21 H 5.128611 5.804037 5.066314 3.585098 3.641031 22 H 4.991146 6.128809 5.936591 4.528797 3.785501 23 H 6.689941 7.543560 7.175965 5.974318 5.665522 6 7 8 9 10 6 H 0.000000 7 H 2.749734 0.000000 8 O 2.935095 4.572162 0.000000 9 O 4.551659 2.938091 4.443906 0.000000 10 C 4.821338 2.862149 7.035248 4.904648 0.000000 11 C 4.931076 3.484501 6.905317 5.101384 1.486003 12 C 4.751281 4.142645 6.954556 6.111646 2.502086 13 C 3.685072 3.639211 6.238754 6.068635 2.816109 14 C 3.305522 2.851900 6.082677 5.635631 2.423019 15 C 4.092257 2.493249 6.640565 5.154341 1.346904 16 H 4.948288 4.698015 6.812433 6.300671 3.440388 17 H 4.461964 3.064814 6.055406 4.208366 2.114929 18 H 6.029391 4.451021 7.860598 5.708477 2.153666 19 H 5.665913 3.338085 7.698681 4.941605 1.099568 20 H 3.719466 4.393073 6.198131 6.746217 3.914194 21 H 2.967267 3.113109 5.889618 5.994082 3.386310 22 H 4.477918 2.745327 7.028397 5.414458 2.145603 23 H 5.716449 5.056827 8.040821 7.116938 2.953451 11 12 13 14 15 11 C 0.000000 12 C 1.519890 0.000000 13 C 2.498677 1.486632 0.000000 14 C 2.839284 2.470894 1.345547 0.000000 15 C 2.466042 2.850375 2.423426 1.448368 0.000000 16 H 2.169206 1.124117 2.142452 3.328642 3.857950 17 H 1.126721 2.148844 2.891515 3.217449 2.959855 18 H 1.119706 2.172684 3.443544 3.866008 3.348790 19 H 2.208349 3.459086 3.911556 3.442765 2.147843 20 H 3.462998 2.207366 1.099857 2.144049 3.441196 21 H 3.921580 3.486047 2.142404 1.099376 2.187224 22 H 3.483895 3.929551 3.382320 2.187086 1.099684 23 H 2.178940 1.124834 2.130203 3.028264 3.309352 16 17 18 19 20 16 H 0.000000 17 H 2.367456 0.000000 18 H 2.610479 1.823046 0.000000 19 H 4.338121 2.723758 2.429775 0.000000 20 H 2.425622 3.727937 4.341402 5.010193 0.000000 21 H 4.242749 4.193151 4.961494 4.319202 2.515183 22 H 4.952938 3.937185 4.267226 2.523828 4.310517 23 H 1.805901 3.074641 2.409156 3.772567 2.697272 21 22 23 21 H 0.000000 22 H 2.478255 0.000000 23 H 3.994684 4.283313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.031035 -1.201766 -0.058648 2 8 0 -3.143992 -0.429178 0.335308 3 6 0 -2.818171 0.922284 0.110064 4 6 0 -1.450323 0.979526 -0.497318 5 6 0 -1.002045 -0.287739 -0.647914 6 1 0 -0.958645 1.921655 -0.740878 7 1 0 -0.058655 -0.656792 -1.061296 8 8 0 -3.656271 1.754843 0.403572 9 8 0 -2.076905 -2.393000 0.181535 10 6 0 2.658386 -1.245832 -0.381138 11 6 0 2.706830 -0.848349 1.049899 12 6 0 3.148917 0.592906 1.243318 13 6 0 2.574714 1.504356 0.218807 14 6 0 2.220957 1.055772 -0.999439 15 6 0 2.398243 -0.339958 -1.343358 16 1 0 2.845314 0.941130 2.268113 17 1 0 1.661335 -0.942678 1.459218 18 1 0 3.377809 -1.533097 1.628386 19 1 0 2.801981 -2.313934 -0.599286 20 1 0 2.488062 2.563862 0.500982 21 1 0 1.816396 1.724258 -1.772798 22 1 0 2.334339 -0.615045 -2.406160 23 1 0 4.270568 0.662121 1.194761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131109 0.3922259 0.3446451 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.9893225351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996683 0.079072 0.006657 -0.018092 Ang= 9.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936001087193E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9980 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 0.000802553 -0.000466687 -0.000213447 2 8 0.000439987 0.001709367 -0.000871440 3 6 0.002133582 -0.002162246 0.000042536 4 6 0.001254797 0.001171954 0.004215682 5 6 -0.003959057 0.000500833 -0.006184634 6 1 -0.000576598 -0.001553243 0.000018014 7 1 -0.000246225 0.000118642 -0.000374390 8 8 -0.000069138 0.001281105 0.000653220 9 8 -0.000734411 -0.000922695 0.002657407 10 6 0.000472123 -0.002382083 -0.000587477 11 6 -0.000065144 -0.002558522 -0.002089877 12 6 -0.000638145 -0.000055622 -0.002383463 13 6 0.000840014 -0.000711160 0.001233933 14 6 0.001773469 0.000996968 -0.004484968 15 6 -0.001155737 0.003324082 0.004379489 16 1 0.000265951 0.000090621 0.001220546 17 1 -0.000760297 0.002803939 0.002345241 18 1 -0.000267944 -0.000030700 -0.000058160 19 1 0.000246849 -0.000548959 -0.000145540 20 1 0.000091982 -0.000183913 0.000357036 21 1 0.000256495 -0.000129703 -0.000073321 22 1 -0.000240992 0.000070668 0.000127564 23 1 0.000135885 -0.000362646 0.000216050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184634 RMS 0.001705484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899155 RMS 0.001053358 Search for a saddle point. Step number 29 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45847 0.00069 0.01187 0.01395 0.02158 Eigenvalues --- 0.02420 0.02614 0.02910 0.03103 0.03759 Eigenvalues --- 0.03950 0.04218 0.04436 0.05007 0.05635 Eigenvalues --- 0.06197 0.06873 0.07959 0.09317 0.10152 Eigenvalues --- 0.10826 0.11150 0.11573 0.12417 0.12802 Eigenvalues --- 0.15174 0.15469 0.15637 0.17440 0.19181 Eigenvalues --- 0.21852 0.22454 0.27429 0.29598 0.30285 Eigenvalues --- 0.31218 0.32580 0.33170 0.34702 0.34899 Eigenvalues --- 0.35314 0.35697 0.36568 0.36903 0.37159 Eigenvalues --- 0.37702 0.38802 0.40257 0.43412 0.43992 Eigenvalues --- 0.45862 0.49108 0.52520 0.55554 0.68502 Eigenvalues --- 0.74814 0.79577 0.82038 0.99085 1.19366 Eigenvalues --- 1.40132 4.74155 6.80734 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.47695 0.43421 0.42132 0.32362 -0.24094 A3 D9 A6 A4 R4 1 0.21946 -0.18728 -0.12920 -0.12488 0.12185 RFO step: Lambda0=1.682891217D-06 Lambda=-1.13894160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16082742 RMS(Int)= 0.02063309 Iteration 2 RMS(Cart)= 0.09934570 RMS(Int)= 0.00210102 Iteration 3 RMS(Cart)= 0.00497642 RMS(Int)= 0.00018459 Iteration 4 RMS(Cart)= 0.00000771 RMS(Int)= 0.00018456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66630 -0.00089 0.00000 -0.00066 -0.00079 2.66551 R2 2.82923 -0.00068 0.00000 -0.00224 -0.00240 2.82682 R3 2.29804 0.00192 0.00000 0.00101 0.00101 2.29905 R4 7.56000 0.00083 0.00000 0.24582 0.24582 7.80582 R5 2.66132 -0.00015 0.00000 0.00708 0.00718 2.66850 R6 2.83030 -0.00162 0.00000 -0.00582 -0.00564 2.82466 R7 2.30028 -0.00095 0.00000 -0.00117 -0.00117 2.29911 R8 2.55609 -0.00390 0.00000 -0.01233 -0.01231 2.54378 R9 2.06030 0.00003 0.00000 -0.00010 -0.00010 2.06020 R10 2.06756 -0.00034 0.00000 0.00276 0.00276 2.07033 R11 2.80814 0.00054 0.00000 -0.00086 -0.00092 2.80722 R12 2.54528 -0.00307 0.00000 -0.00927 -0.00922 2.53606 R13 2.07788 -0.00028 0.00000 0.00050 0.00050 2.07838 R14 2.87218 0.00099 0.00000 0.00649 0.00641 2.87858 R15 2.12919 0.00121 0.00000 0.00022 0.00022 2.12941 R16 2.11594 -0.00009 0.00000 0.00148 0.00148 2.11742 R17 2.80933 -0.00027 0.00000 -0.00376 -0.00381 2.80552 R18 2.12427 -0.00091 0.00000 -0.00709 -0.00709 2.11718 R19 2.12563 -0.00006 0.00000 0.00027 0.00027 2.12590 R20 2.54271 -0.00166 0.00000 -0.00922 -0.00917 2.53355 R21 2.07843 -0.00031 0.00000 -0.00073 -0.00073 2.07769 R22 2.73702 0.00325 0.00000 0.01544 0.01555 2.75257 R23 2.07752 0.00017 0.00000 0.00028 0.00028 2.07780 R24 2.07810 -0.00006 0.00000 -0.00030 -0.00030 2.07780 A1 1.89414 -0.00135 0.00000 -0.00381 -0.00344 1.89070 A2 2.03922 0.00026 0.00000 -0.00402 -0.00431 2.03492 A3 2.19769 -0.00021 0.00000 0.02535 0.02449 2.22218 A4 2.34857 0.00111 0.00000 0.00778 0.00771 2.35628 A5 1.01861 0.00063 0.00000 -0.03922 -0.03845 0.98016 A6 1.59412 0.00025 0.00000 0.02111 0.02109 1.61521 A7 1.87372 -0.00007 0.00000 -0.00374 -0.00396 1.86976 A8 1.88897 0.00013 0.00000 0.00297 0.00290 1.89186 A9 2.04710 -0.00086 0.00000 -0.01417 -0.01445 2.03265 A10 2.34683 0.00074 0.00000 0.01207 0.01178 2.35860 A11 1.88811 -0.00038 0.00000 -0.00349 -0.00344 1.88467 A12 2.13588 -0.00077 0.00000 -0.01715 -0.01719 2.11869 A13 2.25915 0.00115 0.00000 0.02071 0.02067 2.27982 A14 1.87589 0.00178 0.00000 0.00936 0.00908 1.88497 A15 2.13577 -0.00076 0.00000 0.00774 0.00783 2.14360 A16 2.27031 -0.00096 0.00000 -0.01637 -0.01629 2.25403 A17 2.11106 0.00069 0.00000 0.00828 0.00792 2.11899 A18 2.03379 0.00018 0.00000 0.00697 0.00710 2.04089 A19 2.13744 -0.00085 0.00000 -0.01463 -0.01451 2.12293 A20 1.96674 -0.00092 0.00000 0.00963 0.00915 1.97589 A21 1.87256 0.00043 0.00000 0.00466 0.00462 1.87717 A22 1.93209 0.00020 0.00000 -0.00771 -0.00753 1.92456 A23 1.87869 0.00250 0.00000 0.00952 0.00957 1.88827 A24 1.91756 -0.00015 0.00000 -0.00783 -0.00769 1.90987 A25 1.89353 -0.00204 0.00000 -0.00810 -0.00814 1.88539 A26 1.96203 0.00081 0.00000 0.01100 0.01057 1.97260 A27 1.90838 -0.00088 0.00000 -0.01152 -0.01141 1.89696 A28 1.92080 -0.00018 0.00000 -0.00515 -0.00504 1.91576 A29 1.91136 0.00096 0.00000 0.00541 0.00562 1.91698 A30 1.89407 -0.00103 0.00000 -0.00578 -0.00566 1.88842 A31 1.86462 0.00031 0.00000 0.00593 0.00584 1.87046 A32 2.11894 -0.00025 0.00000 0.00574 0.00545 2.12438 A33 2.03111 0.00039 0.00000 -0.00011 0.00004 2.03115 A34 2.13261 -0.00014 0.00000 -0.00567 -0.00553 2.12709 A35 2.09911 -0.00019 0.00000 0.00234 0.00220 2.10131 A36 2.13049 0.00008 0.00000 0.00211 0.00217 2.13267 A37 2.05327 0.00011 0.00000 -0.00436 -0.00429 2.04897 A38 2.09685 0.00013 0.00000 0.00065 0.00049 2.09734 A39 2.13343 -0.00025 0.00000 -0.00007 0.00001 2.13344 A40 2.05266 0.00010 0.00000 -0.00056 -0.00048 2.05219 A41 2.38039 0.00357 0.00000 -0.04902 -0.04902 2.33137 D1 -0.07284 0.00096 0.00000 0.00744 0.00731 -0.06553 D2 3.02294 0.00134 0.00000 0.00677 0.00674 3.02968 D3 1.04195 0.00087 0.00000 -0.04299 -0.04320 0.99875 D4 0.08710 -0.00120 0.00000 -0.01491 -0.01484 0.07226 D5 -3.10247 -0.00005 0.00000 -0.00087 -0.00064 -3.10311 D6 -2.99710 -0.00161 0.00000 -0.01352 -0.01356 -3.01066 D7 0.09651 -0.00046 0.00000 0.00052 0.00065 0.09716 D8 -2.03081 -0.00166 0.00000 -0.04599 -0.04631 -2.07713 D9 1.06280 -0.00051 0.00000 -0.03195 -0.03211 1.03069 D10 -2.27766 -0.00002 0.00000 0.03668 0.03730 -2.24036 D11 -0.69232 -0.00130 0.00000 -0.01197 -0.01231 -0.70463 D12 1.82270 -0.00049 0.00000 0.00946 0.00917 1.83187 D13 0.03454 -0.00025 0.00000 0.00275 0.00277 0.03731 D14 -3.12934 -0.00010 0.00000 0.03633 0.03595 -3.09339 D15 0.02061 -0.00051 0.00000 -0.01262 -0.01256 0.00805 D16 -3.11157 -0.00062 0.00000 -0.01947 -0.01926 -3.13083 D17 -3.09323 -0.00067 0.00000 -0.05390 -0.05413 3.13582 D18 0.05778 -0.00079 0.00000 -0.06076 -0.06083 -0.00306 D19 -0.06374 0.00098 0.00000 0.01621 0.01617 -0.04758 D20 3.13082 -0.00031 0.00000 -0.00028 -0.00020 3.13062 D21 3.06755 0.00109 0.00000 0.02342 0.02342 3.09096 D22 -0.02108 -0.00020 0.00000 0.00693 0.00705 -0.01403 D23 -0.51383 0.00007 0.00000 0.04420 0.04421 -0.46962 D24 1.55094 0.00289 0.00000 0.06446 0.06450 1.61544 D25 -2.66907 0.00079 0.00000 0.05319 0.05327 -2.61580 D26 2.67198 -0.00047 0.00000 0.02919 0.02908 2.70106 D27 -1.54643 0.00235 0.00000 0.04945 0.04937 -1.49706 D28 0.51674 0.00025 0.00000 0.03818 0.03814 0.55488 D29 0.04944 0.00089 0.00000 -0.00040 -0.00042 0.04902 D30 -3.11633 0.00001 0.00000 0.00083 0.00082 -3.11551 D31 -3.13904 0.00149 0.00000 0.01612 0.01601 -3.12303 D32 -0.02163 0.00061 0.00000 0.01735 0.01725 -0.00438 D33 0.68720 -0.00035 0.00000 -0.05703 -0.05706 0.63014 D34 2.81392 0.00079 0.00000 -0.05088 -0.05093 2.76299 D35 -1.42624 0.00055 0.00000 -0.05347 -0.05340 -1.47964 D36 -1.37397 -0.00195 0.00000 -0.07451 -0.07457 -1.44854 D37 0.75275 -0.00081 0.00000 -0.06837 -0.06844 0.68431 D38 2.79578 -0.00106 0.00000 -0.07095 -0.07092 2.72486 D39 2.85050 -0.00087 0.00000 -0.06599 -0.06607 2.78443 D40 -1.30597 0.00028 0.00000 -0.05985 -0.05994 -1.36591 D41 0.73706 0.00003 0.00000 -0.06243 -0.06241 0.67465 D42 -0.30630 -0.00022 0.00000 -0.31961 -0.31944 -0.62574 D43 1.81469 0.00033 0.00000 -0.30019 -0.30033 1.51436 D44 -2.39432 0.00043 0.00000 -0.30862 -0.30863 -2.70295 D45 -0.46129 0.00006 0.00000 0.03172 0.03180 -0.42949 D46 2.71446 0.00026 0.00000 0.03303 0.03308 2.74754 D47 -2.58631 -0.00004 0.00000 0.03519 0.03522 -2.55109 D48 0.58944 0.00016 0.00000 0.03649 0.03650 0.62594 D49 1.66740 -0.00036 0.00000 0.02838 0.02835 1.69574 D50 -1.44004 -0.00015 0.00000 0.02968 0.02963 -1.41041 D51 -0.00343 0.00041 0.00000 0.01157 0.01157 0.00815 D52 -3.11722 0.00015 0.00000 0.00783 0.00778 -3.10944 D53 3.10201 0.00021 0.00000 0.01032 0.01035 3.11236 D54 -0.01179 -0.00005 0.00000 0.00658 0.00656 -0.00523 D55 0.23436 -0.00083 0.00000 -0.02885 -0.02892 0.20545 D56 -2.88415 0.00001 0.00000 -0.03003 -0.03011 -2.91426 D57 -2.93382 -0.00059 0.00000 -0.02517 -0.02521 -2.95903 D58 0.23085 0.00025 0.00000 -0.02636 -0.02640 0.20445 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.797433 0.001800 NO RMS Displacement 0.254738 0.001200 NO Predicted change in Energy=-8.149935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.311033 -1.035669 1.212991 2 8 0 -4.408268 -1.502396 0.459445 3 6 0 -3.933354 -1.773978 -0.842383 4 6 0 -2.462858 -1.507601 -0.873182 5 6 0 -2.087047 -1.107938 0.356064 6 1 0 -1.880613 -1.640664 -1.785239 7 1 0 -1.090541 -0.834152 0.719780 8 8 0 -4.760449 -2.141198 -1.655570 9 8 0 -3.552774 -0.634134 2.335693 10 6 0 0.849956 1.478323 1.326555 11 6 0 0.220313 2.347233 0.299274 12 6 0 0.647948 2.003443 -1.121753 13 6 0 0.838209 0.546505 -1.334403 14 6 0 1.124425 -0.282391 -0.320266 15 6 0 1.248255 0.229746 1.037696 16 1 0 -0.124292 2.393842 -1.833408 17 1 0 -0.895418 2.208339 0.374186 18 1 0 0.450437 3.423875 0.507564 19 1 0 0.948244 1.895380 2.339489 20 1 0 0.765814 0.190791 -2.372217 21 1 0 1.296104 -1.357620 -0.473124 22 1 0 1.693692 -0.433359 1.793230 23 1 0 1.615786 2.523211 -1.364042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410528 0.000000 3 C 2.270892 1.412111 0.000000 4 C 2.300921 2.358080 1.494745 0.000000 5 C 1.495891 2.356767 2.299725 1.346109 0.000000 6 H 3.376611 3.383306 2.262851 1.090212 2.216210 7 H 2.283517 3.394354 3.377161 2.207785 1.095570 8 O 3.398772 2.237273 1.216639 2.508486 3.501625 9 O 1.216605 2.237421 3.397684 3.499677 2.508342 10 C 4.862806 6.106184 6.177525 4.972859 4.031946 11 C 4.974868 6.022380 5.961604 4.840848 4.155159 12 C 5.510059 6.352669 5.944349 4.697481 4.398275 13 C 5.119444 5.911126 5.328653 3.915242 3.761912 14 C 4.753062 5.719009 5.298922 3.830856 3.384155 15 C 4.734882 5.943983 5.865039 4.521304 3.657630 16 H 5.585464 6.228186 5.732522 4.648891 4.572599 17 H 4.130663 5.110473 5.154410 4.221494 3.523919 18 H 5.876547 6.919354 6.932363 5.891791 5.196066 19 H 5.291643 6.616016 6.886110 5.791127 4.708173 20 H 5.565843 6.136474 5.318166 3.944105 4.155602 21 H 4.916538 5.781912 5.258986 3.783165 3.492220 22 H 5.074123 6.336855 6.356679 5.053776 4.100547 23 H 6.601535 7.471267 7.037820 5.755322 5.463971 6 7 8 9 10 6 H 0.000000 7 H 2.747689 0.000000 8 O 2.925885 4.562772 0.000000 9 O 4.559748 2.951910 4.433949 0.000000 10 C 5.183372 3.079163 7.312363 4.986468 0.000000 11 C 4.966126 3.466465 6.983941 5.222235 1.485517 12 C 4.484790 3.803358 6.834747 6.046222 2.512124 13 C 3.518374 3.137827 6.218671 5.843308 2.819419 14 C 3.608505 2.508428 6.314266 5.390180 2.426409 15 C 4.610554 2.588999 6.998541 5.047867 1.342023 16 H 4.400480 4.227571 6.487848 6.189065 3.431137 17 H 4.522007 3.068267 6.162536 4.357603 2.118080 18 H 6.028291 4.533260 7.924804 5.986250 2.148380 19 H 6.125310 3.772327 8.052555 5.163102 1.099833 20 H 3.271444 3.749268 6.040806 6.441670 3.917363 21 H 3.448665 2.719028 6.220451 5.650177 3.388283 22 H 5.199873 3.010794 7.514444 5.278255 2.141075 23 H 5.453445 4.789406 7.905572 7.097244 2.986235 11 12 13 14 15 11 C 0.000000 12 C 1.523280 0.000000 13 C 2.508650 1.484617 0.000000 14 C 2.848890 2.468693 1.340694 0.000000 15 C 2.466918 2.858249 2.428030 1.456598 0.000000 16 H 2.160847 1.120366 2.141978 3.318300 3.848433 17 H 1.126836 2.159119 2.947276 3.281123 2.991724 18 H 1.120490 2.170555 3.438382 3.856937 3.334669 19 H 2.212811 3.475924 3.915234 3.442096 2.135184 20 H 3.476303 2.205280 1.099468 2.136119 3.444092 21 H 3.934446 3.483901 2.139430 1.099526 2.191939 22 H 3.483453 3.940648 3.387340 2.194020 1.099525 23 H 2.178287 1.124977 2.124352 3.033529 3.341168 16 17 18 19 20 16 H 0.000000 17 H 2.345745 0.000000 18 H 2.621341 1.818417 0.000000 19 H 4.337265 2.712831 2.437224 0.000000 20 H 2.436399 3.791164 4.341133 5.013889 0.000000 21 H 4.235725 4.270453 4.953745 4.314373 2.507057 22 H 4.944758 3.961786 4.251691 2.505418 4.312942 23 H 1.806907 3.070298 2.381626 3.815223 2.679375 21 22 23 21 H 0.000000 22 H 2.479656 0.000000 23 H 3.994593 4.326169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.964286 -1.205409 -0.051183 2 8 0 -3.159813 -0.521310 0.252647 3 6 0 -2.908266 0.856344 0.071398 4 6 0 -1.504409 1.019496 -0.415255 5 6 0 -0.957812 -0.205669 -0.525757 6 1 0 -1.083828 2.005123 -0.615789 7 1 0 0.046982 -0.487196 -0.859528 8 8 0 -3.821342 1.614130 0.340213 9 8 0 -1.952001 -2.402663 0.164592 10 6 0 2.897814 -1.252747 0.016790 11 6 0 2.774092 -0.481521 1.280383 12 6 0 2.946432 1.019555 1.086859 13 6 0 2.373620 1.509624 -0.192127 14 6 0 2.220608 0.701971 -1.251252 15 6 0 2.608337 -0.699794 -1.171263 16 1 0 2.463919 1.550209 1.947562 17 1 0 1.741623 -0.666880 1.691976 18 1 0 3.518488 -0.848114 2.033365 19 1 0 3.209790 -2.303860 0.103192 20 1 0 2.114479 2.577298 -0.233956 21 1 0 1.824945 1.063499 -2.211307 22 1 0 2.671979 -1.264897 -2.112306 23 1 0 4.040097 1.282458 1.105609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3439270 0.3859775 0.3406702 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6704075435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996942 0.075433 0.007091 -0.019142 Ang= 8.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.941496735975E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9980 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 -0.001629120 0.000560673 0.000482202 2 8 0.002593996 0.000965063 -0.001949177 3 6 -0.003812381 0.000789683 0.001231947 4 6 -0.001976012 -0.003119365 -0.003454579 5 6 0.002600453 0.003142922 0.001989114 6 1 0.000677016 -0.000638654 0.000332606 7 1 -0.000936514 0.000432569 0.001036791 8 8 0.000282910 -0.000969641 -0.001100856 9 8 0.001020769 -0.001576360 0.001661921 10 6 0.000197957 0.001654484 0.000064476 11 6 0.000392733 -0.002255214 -0.001902508 12 6 -0.000473763 0.000520735 0.002074106 13 6 -0.000275162 0.002065082 -0.002279933 14 6 0.002678174 -0.001295814 0.006512381 15 6 0.000067172 -0.003538061 -0.004165161 16 1 -0.000631440 0.000702078 -0.001167410 17 1 0.000144252 0.002112886 0.001458821 18 1 -0.000330869 0.000124454 -0.000049631 19 1 -0.000989108 0.000551989 -0.000106818 20 1 0.000218159 0.000181804 -0.000500001 21 1 0.000314769 -0.000125081 0.000127837 22 1 -0.000180551 -0.000250045 -0.000258525 23 1 0.000046560 -0.000036189 -0.000037601 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512381 RMS 0.001732750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005421931 RMS 0.001211292 Search for a saddle point. Step number 30 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45744 0.00046 0.01192 0.01398 0.02157 Eigenvalues --- 0.02420 0.02614 0.02929 0.03114 0.03759 Eigenvalues --- 0.03939 0.04215 0.04431 0.05016 0.05641 Eigenvalues --- 0.06191 0.06872 0.07962 0.09316 0.10159 Eigenvalues --- 0.10818 0.11147 0.11569 0.12417 0.12801 Eigenvalues --- 0.15109 0.15463 0.15664 0.17299 0.19164 Eigenvalues --- 0.21893 0.22457 0.27351 0.29590 0.30236 Eigenvalues --- 0.31191 0.32573 0.33162 0.34544 0.34869 Eigenvalues --- 0.35272 0.35704 0.36578 0.36775 0.37096 Eigenvalues --- 0.37698 0.38793 0.40196 0.43494 0.43987 Eigenvalues --- 0.45834 0.49046 0.52540 0.55556 0.68308 Eigenvalues --- 0.74866 0.79473 0.81707 0.99073 1.19367 Eigenvalues --- 1.40122 4.73158 6.78671 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.48250 -0.43499 -0.41538 -0.32233 0.24183 A3 D9 A6 A4 R4 1 -0.21669 0.18727 0.12976 0.12508 -0.12235 RFO step: Lambda0=1.281400348D-06 Lambda=-8.19941512D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16235870 RMS(Int)= 0.01148090 Iteration 2 RMS(Cart)= 0.04916371 RMS(Int)= 0.00050607 Iteration 3 RMS(Cart)= 0.00120317 RMS(Int)= 0.00014444 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00014444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66551 0.00045 0.00000 0.00145 0.00140 2.66691 R2 2.82682 -0.00037 0.00000 0.00297 0.00290 2.82973 R3 2.29905 0.00081 0.00000 -0.00140 -0.00140 2.29765 R4 7.80582 0.00106 0.00000 0.19093 0.19093 7.99675 R5 2.66850 -0.00119 0.00000 -0.00910 -0.00906 2.65944 R6 2.82466 0.00106 0.00000 0.00600 0.00607 2.83073 R7 2.29911 0.00084 0.00000 0.00124 0.00124 2.30035 R8 2.54378 0.00491 0.00000 0.01214 0.01215 2.55592 R9 2.06020 0.00016 0.00000 -0.00087 -0.00087 2.05933 R10 2.07033 -0.00040 0.00000 -0.00020 -0.00020 2.07012 R11 2.80722 -0.00010 0.00000 -0.00097 -0.00103 2.80620 R12 2.53606 0.00283 0.00000 0.00879 0.00881 2.54486 R13 2.07838 0.00002 0.00000 0.00110 0.00110 2.07949 R14 2.87858 -0.00087 0.00000 -0.00469 -0.00479 2.87379 R15 2.12941 0.00093 0.00000 -0.00428 -0.00428 2.12513 R16 2.11742 0.00004 0.00000 0.00250 0.00250 2.11991 R17 2.80552 0.00064 0.00000 0.00068 0.00068 2.80620 R18 2.11718 0.00142 0.00000 0.01043 0.01043 2.12762 R19 2.12590 0.00003 0.00000 0.00150 0.00150 2.12740 R20 2.53355 0.00417 0.00000 0.00986 0.00993 2.54347 R21 2.07769 0.00040 0.00000 0.00129 0.00129 2.07898 R22 2.75257 -0.00411 0.00000 -0.01985 -0.01978 2.73279 R23 2.07780 0.00015 0.00000 0.00087 0.00087 2.07868 R24 2.07780 -0.00010 0.00000 0.00051 0.00051 2.07831 A1 1.89070 -0.00059 0.00000 0.00307 0.00327 1.89397 A2 2.03492 0.00076 0.00000 0.00393 0.00350 2.03842 A3 2.22218 0.00001 0.00000 0.01683 0.01621 2.23839 A4 2.35628 -0.00013 0.00000 -0.00608 -0.00602 2.35026 A5 0.98016 0.00064 0.00000 -0.03838 -0.03806 0.94210 A6 1.61521 -0.00038 0.00000 0.02745 0.02707 1.64227 A7 1.86976 0.00262 0.00000 0.00296 0.00278 1.87254 A8 1.89186 -0.00141 0.00000 0.00004 0.00000 1.89187 A9 2.03265 0.00189 0.00000 0.01594 0.01592 2.04856 A10 2.35860 -0.00047 0.00000 -0.01582 -0.01585 2.34275 A11 1.88467 0.00024 0.00000 0.00094 0.00090 1.88557 A12 2.11869 0.00043 0.00000 0.01196 0.01196 2.13065 A13 2.27982 -0.00068 0.00000 -0.01293 -0.01293 2.26689 A14 1.88497 -0.00080 0.00000 -0.00647 -0.00665 1.87832 A15 2.14360 -0.00102 0.00000 -0.01826 -0.01818 2.12542 A16 2.25403 0.00186 0.00000 0.02443 0.02449 2.27851 A17 2.11899 0.00090 0.00000 0.00741 0.00708 2.12607 A18 2.04089 -0.00143 0.00000 -0.01500 -0.01486 2.02603 A19 2.12293 0.00053 0.00000 0.00737 0.00751 2.13045 A20 1.97589 -0.00089 0.00000 0.00612 0.00570 1.98159 A21 1.87717 -0.00019 0.00000 -0.00762 -0.00754 1.86963 A22 1.92456 0.00052 0.00000 0.00192 0.00201 1.92657 A23 1.88827 0.00290 0.00000 0.01513 0.01524 1.90351 A24 1.90987 -0.00041 0.00000 -0.00931 -0.00915 1.90072 A25 1.88539 -0.00194 0.00000 -0.00647 -0.00651 1.87889 A26 1.97260 0.00064 0.00000 0.00994 0.00953 1.98213 A27 1.89696 0.00003 0.00000 0.01620 0.01640 1.91336 A28 1.91576 -0.00018 0.00000 -0.00554 -0.00548 1.91028 A29 1.91698 0.00036 0.00000 -0.01047 -0.01052 1.90646 A30 1.88842 -0.00081 0.00000 -0.00333 -0.00320 1.88522 A31 1.87046 -0.00007 0.00000 -0.00795 -0.00802 1.86243 A32 2.12438 -0.00006 0.00000 0.00379 0.00360 2.12798 A33 2.03115 -0.00026 0.00000 -0.00604 -0.00595 2.02520 A34 2.12709 0.00031 0.00000 0.00218 0.00228 2.12936 A35 2.10131 -0.00065 0.00000 -0.00098 -0.00109 2.10021 A36 2.13267 0.00053 0.00000 -0.00189 -0.00184 2.13083 A37 2.04897 0.00012 0.00000 0.00295 0.00301 2.05198 A38 2.09734 0.00025 0.00000 0.00501 0.00480 2.10214 A39 2.13344 0.00022 0.00000 -0.00454 -0.00447 2.12897 A40 2.05219 -0.00048 0.00000 -0.00024 -0.00016 2.05202 A41 2.33137 0.00542 0.00000 -0.03272 -0.03272 2.29865 D1 -0.06553 0.00035 0.00000 -0.00207 -0.00209 -0.06762 D2 3.02968 0.00100 0.00000 0.01412 0.01429 3.04397 D3 0.99875 0.00075 0.00000 -0.04900 -0.04914 0.94961 D4 0.07226 -0.00094 0.00000 -0.01133 -0.01128 0.06098 D5 -3.10311 0.00013 0.00000 -0.01942 -0.01925 -3.12235 D6 -3.01066 -0.00180 0.00000 -0.03230 -0.03230 -3.04296 D7 0.09716 -0.00072 0.00000 -0.04039 -0.04027 0.05688 D8 -2.07713 -0.00127 0.00000 -0.03143 -0.03157 -2.10870 D9 1.03069 -0.00020 0.00000 -0.03952 -0.03954 0.99115 D10 -2.24036 -0.00024 0.00000 0.03989 0.04041 -2.19995 D11 -0.70463 -0.00059 0.00000 0.00238 0.00219 -0.70244 D12 1.83187 -0.00094 0.00000 -0.00312 -0.00344 1.82843 D13 0.03731 0.00013 0.00000 0.01292 0.01295 0.05026 D14 -3.09339 -0.00064 0.00000 0.00110 0.00093 -3.09246 D15 0.00805 -0.00067 0.00000 -0.02034 -0.02036 -0.01231 D16 -3.13083 -0.00073 0.00000 -0.01141 -0.01129 3.14107 D17 3.13582 0.00033 0.00000 -0.00501 -0.00514 3.13068 D18 -0.00306 0.00028 0.00000 0.00392 0.00393 0.00087 D19 -0.04758 0.00091 0.00000 0.01882 0.01876 -0.02882 D20 3.13062 -0.00017 0.00000 0.02875 0.02886 -3.12371 D21 3.09096 0.00098 0.00000 0.00883 0.00880 3.09976 D22 -0.01403 -0.00011 0.00000 0.01876 0.01890 0.00487 D23 -0.46962 -0.00030 0.00000 0.05133 0.05140 -0.41822 D24 1.61544 0.00264 0.00000 0.06876 0.06879 1.68423 D25 -2.61580 0.00048 0.00000 0.05763 0.05774 -2.55807 D26 2.70106 -0.00046 0.00000 0.06001 0.06000 2.76106 D27 -1.49706 0.00248 0.00000 0.07744 0.07738 -1.41968 D28 0.55488 0.00033 0.00000 0.06631 0.06633 0.62121 D29 0.04902 0.00076 0.00000 -0.01384 -0.01385 0.03518 D30 -3.11551 0.00004 0.00000 -0.00147 -0.00149 -3.11700 D31 -3.12303 0.00089 0.00000 -0.02330 -0.02332 3.13683 D32 -0.00438 0.00018 0.00000 -0.01093 -0.01097 -0.01534 D33 0.63014 -0.00047 0.00000 -0.05327 -0.05325 0.57689 D34 2.76299 0.00043 0.00000 -0.04840 -0.04830 2.71469 D35 -1.47964 0.00027 0.00000 -0.05176 -0.05165 -1.53129 D36 -1.44854 -0.00163 0.00000 -0.05770 -0.05777 -1.50631 D37 0.68431 -0.00073 0.00000 -0.05284 -0.05281 0.63149 D38 2.72486 -0.00090 0.00000 -0.05619 -0.05617 2.66870 D39 2.78443 -0.00073 0.00000 -0.05341 -0.05349 2.73094 D40 -1.36591 0.00018 0.00000 -0.04855 -0.04853 -1.41444 D41 0.67465 0.00001 0.00000 -0.05190 -0.05188 0.62277 D42 -0.62574 0.00017 0.00000 -0.25492 -0.25472 -0.88046 D43 1.51436 0.00068 0.00000 -0.24320 -0.24338 1.27097 D44 -2.70295 0.00071 0.00000 -0.24952 -0.24954 -2.95250 D45 -0.42949 0.00016 0.00000 0.01869 0.01881 -0.41068 D46 2.74754 0.00038 0.00000 0.02089 0.02097 2.76851 D47 -2.55109 -0.00057 0.00000 -0.00137 -0.00120 -2.55229 D48 0.62594 -0.00035 0.00000 0.00083 0.00096 0.62690 D49 1.69574 -0.00022 0.00000 0.01579 0.01579 1.71154 D50 -1.41041 -0.00001 0.00000 0.01799 0.01795 -1.39246 D51 0.00815 -0.00002 0.00000 0.01903 0.01910 0.02725 D52 -3.10944 -0.00002 0.00000 0.01513 0.01513 -3.09430 D53 3.11236 -0.00026 0.00000 0.01654 0.01665 3.12901 D54 -0.00523 -0.00026 0.00000 0.01264 0.01269 0.00745 D55 0.20545 -0.00075 0.00000 -0.02429 -0.02433 0.18112 D56 -2.91426 -0.00007 0.00000 -0.03603 -0.03609 -2.95035 D57 -2.95903 -0.00074 0.00000 -0.02063 -0.02059 -2.97962 D58 0.20445 -0.00006 0.00000 -0.03237 -0.03236 0.17209 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.694967 0.001800 NO RMS Displacement 0.207265 0.001200 NO Predicted change in Energy=-5.329368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235037 -1.208978 1.151000 2 8 0 -4.394117 -1.619913 0.458652 3 6 0 -4.066873 -1.675059 -0.908977 4 6 0 -2.613377 -1.346198 -1.060897 5 6 0 -2.110822 -1.091924 0.168793 6 1 0 -2.123419 -1.325167 -2.034068 7 1 0 -1.101043 -0.802427 0.479558 8 8 0 -4.958233 -1.962360 -1.686625 9 8 0 -3.353302 -1.001895 2.343247 10 6 0 0.947329 1.602977 1.361006 11 6 0 0.237910 2.356309 0.295940 12 6 0 0.564123 1.874271 -1.109011 13 6 0 0.828953 0.415325 -1.189636 14 6 0 1.235313 -0.294425 -0.120663 15 6 0 1.395928 0.348471 1.164710 16 1 0 -0.281289 2.136739 -1.804720 17 1 0 -0.864405 2.231602 0.480351 18 1 0 0.473273 3.450751 0.368477 19 1 0 1.051495 2.115890 2.328988 20 1 0 0.708857 -0.043111 -2.182480 21 1 0 1.474212 -1.366088 -0.187287 22 1 0 1.901501 -0.220280 1.958733 23 1 0 1.475559 2.415076 -1.488715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411268 0.000000 3 C 2.269953 1.407316 0.000000 4 C 2.301690 2.356901 1.497959 0.000000 5 C 1.497428 2.361403 2.308196 1.352536 0.000000 6 H 3.375477 3.384759 2.272722 1.089753 2.215211 7 H 2.273774 3.393089 3.389050 2.226172 1.095462 8 O 3.404278 2.244485 1.217293 2.503906 3.508274 9 O 1.215863 2.239852 3.396953 3.500604 2.506014 10 C 5.044143 6.303356 6.406291 5.219374 4.246899 11 C 5.050125 6.106758 6.019545 4.866149 4.174090 12 C 5.389591 6.265064 5.838141 4.524405 4.193618 13 C 4.963159 5.842902 5.330815 3.869001 3.572032 14 C 4.736830 5.812315 5.535410 4.099107 3.452016 15 C 4.885864 6.156108 6.183611 4.888737 3.919679 16 H 5.353011 6.012540 5.446357 4.257083 4.203119 17 H 4.231697 5.224319 5.239087 4.270246 3.563208 18 H 6.006412 7.029313 6.965540 5.880581 5.230040 19 H 5.551285 6.863605 7.145167 6.075250 4.995675 20 H 5.293925 5.958375 5.205061 3.740752 3.818257 21 H 4.898236 5.909225 5.596420 4.179949 3.613091 22 H 5.292823 6.621481 6.779500 5.547069 4.479105 23 H 6.503198 7.384204 6.912587 5.572217 5.282851 6 7 8 9 10 6 H 0.000000 7 H 2.763481 0.000000 8 O 2.926243 4.573370 0.000000 9 O 4.558289 2.930152 4.442765 0.000000 10 C 5.434156 3.280053 7.541574 5.123044 0.000000 11 C 4.955612 3.435713 7.041405 5.325956 1.484975 12 C 4.279605 3.530020 6.749059 5.961261 2.514246 13 C 3.529714 2.827369 6.276298 5.655177 2.816080 14 C 4.000579 2.465135 6.602595 5.256116 2.424543 15 C 5.041731 2.833525 7.337944 5.076182 1.346684 16 H 3.928211 3.811642 6.220158 6.041019 3.437474 17 H 4.534096 3.043243 6.248563 4.485587 2.110238 18 H 5.943436 4.536555 7.938922 6.194227 2.150375 19 H 6.399782 4.070674 8.299043 5.396576 1.100418 20 H 3.112473 3.307378 6.003774 6.156510 3.914431 21 H 4.044159 2.719253 6.631735 5.462703 3.389714 22 H 5.776090 3.397370 7.961120 5.326512 2.142892 23 H 5.219145 4.567856 7.784266 7.048229 3.009892 11 12 13 14 15 11 C 0.000000 12 C 1.520745 0.000000 13 C 2.514695 1.484978 0.000000 14 C 2.862649 2.475999 1.345948 0.000000 15 C 2.475314 2.861778 2.422576 1.446131 0.000000 16 H 2.174983 1.125887 2.138746 3.323655 3.850776 17 H 1.124570 2.166668 2.992521 3.339288 3.020535 18 H 1.121811 2.162524 3.430457 3.853090 3.333079 19 H 2.202953 3.480768 3.914353 3.441539 2.144282 20 H 3.481606 2.202189 1.100149 2.142757 3.439344 21 H 3.951986 3.489665 2.143476 1.099988 2.184888 22 H 3.488728 3.948009 3.386233 2.184763 1.099797 23 H 2.172608 1.125771 2.122864 3.044779 3.364204 16 17 18 19 20 16 H 0.000000 17 H 2.360206 0.000000 18 H 2.649297 1.813345 0.000000 19 H 4.343304 2.664868 2.441270 0.000000 20 H 2.423806 3.839290 4.332430 5.013186 0.000000 21 H 4.238828 4.342608 4.951029 4.316769 2.513331 22 H 4.948099 3.980901 4.247966 2.513422 4.313170 23 H 1.806611 3.063710 2.350822 3.852817 2.666800 21 22 23 21 H 0.000000 22 H 2.469990 0.000000 23 H 3.998864 4.360209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.933617 -1.207022 -0.035902 2 8 0 -3.182294 -0.595629 0.206342 3 6 0 -3.004200 0.792427 0.057604 4 6 0 -1.589052 1.045010 -0.363631 5 6 0 -0.956579 -0.147885 -0.443229 6 1 0 -1.209425 2.050571 -0.543330 7 1 0 0.080633 -0.388221 -0.701038 8 8 0 -3.964429 1.506895 0.279632 9 8 0 -1.865489 -2.406648 0.150050 10 6 0 3.095603 -1.143915 0.346638 11 6 0 2.789867 -0.139903 1.397179 12 6 0 2.754426 1.289476 0.879218 13 6 0 2.260303 1.403150 -0.516519 14 6 0 2.324676 0.373073 -1.380448 15 6 0 2.855147 -0.903688 -0.956446 16 1 0 2.109882 1.920142 1.553342 17 1 0 1.782107 -0.401693 1.822082 18 1 0 3.538002 -0.206062 2.230471 19 1 0 3.494697 -2.106896 0.699214 20 1 0 1.872810 2.389254 -0.812787 21 1 0 1.999808 0.467137 -2.427151 22 1 0 3.059328 -1.653796 -1.734393 23 1 0 3.790407 1.728285 0.918620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3717618 0.3743042 0.3327748 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.4208934019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997870 0.063056 0.006678 -0.015336 Ang= 7.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.944159483853E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9980 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 0.000547784 -0.000599799 -0.000619289 2 8 0.000271679 0.002111894 -0.000351012 3 6 0.001653736 -0.001373902 -0.002128624 4 6 0.001700177 0.001026918 0.005054326 5 6 -0.004542628 0.001497940 -0.003771185 6 1 -0.000184852 -0.000970919 -0.000289312 7 1 -0.000428333 -0.000924140 -0.000943700 8 8 -0.000077974 -0.000028659 0.001068038 9 8 0.000000524 -0.001156990 0.002192721 10 6 0.001821735 -0.002522754 -0.000645719 11 6 0.000580427 -0.002028133 -0.001534795 12 6 -0.001414068 -0.000647291 -0.001611236 13 6 0.001088448 -0.000927107 0.001600445 14 6 0.000041363 0.000349641 -0.005521529 15 6 -0.001038727 0.005248264 0.004385580 16 1 0.001014794 0.000552502 0.002120963 17 1 -0.001315668 0.001658243 0.000203231 18 1 -0.000174411 -0.000206754 0.000691272 19 1 0.000055800 -0.000629226 -0.000176717 20 1 0.000692788 -0.000089334 0.000242315 21 1 -0.000153246 -0.000066418 -0.000140690 22 1 -0.000185336 -0.000014524 0.000209767 23 1 0.000045989 -0.000259453 -0.000034851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005521529 RMS 0.001739580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005270130 RMS 0.001106871 Search for a saddle point. Step number 31 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45644 -0.00072 0.01204 0.01408 0.02159 Eigenvalues --- 0.02435 0.02613 0.02956 0.03131 0.03758 Eigenvalues --- 0.03943 0.04220 0.04414 0.05008 0.05647 Eigenvalues --- 0.06188 0.06867 0.07984 0.09313 0.10160 Eigenvalues --- 0.10823 0.11143 0.11568 0.12419 0.12802 Eigenvalues --- 0.15069 0.15464 0.15687 0.17210 0.19155 Eigenvalues --- 0.21923 0.22456 0.27279 0.29589 0.30203 Eigenvalues --- 0.31165 0.32567 0.33152 0.34342 0.34847 Eigenvalues --- 0.35246 0.35709 0.36584 0.36658 0.37076 Eigenvalues --- 0.37699 0.38789 0.40149 0.43588 0.43995 Eigenvalues --- 0.45810 0.49007 0.52548 0.55556 0.68138 Eigenvalues --- 0.74927 0.79360 0.81442 0.99069 1.19368 Eigenvalues --- 1.40124 4.72135 6.77171 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.48826 -0.43430 -0.41089 -0.32096 0.24151 A3 D9 A6 A4 R4 1 -0.21363 0.18797 0.13158 0.12489 -0.12363 RFO step: Lambda0=3.278168839D-06 Lambda=-1.28997488D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.17577746 RMS(Int)= 0.02646365 Iteration 2 RMS(Cart)= 0.13570673 RMS(Int)= 0.00365606 Iteration 3 RMS(Cart)= 0.00854203 RMS(Int)= 0.00026365 Iteration 4 RMS(Cart)= 0.00002407 RMS(Int)= 0.00026339 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66691 -0.00060 0.00000 -0.00201 -0.00216 2.66475 R2 2.82973 -0.00082 0.00000 -0.00490 -0.00507 2.82466 R3 2.29765 0.00195 0.00000 0.00137 0.00137 2.29902 R4 7.99675 0.00097 0.00000 0.27253 0.27253 8.26928 R5 2.65944 -0.00002 0.00000 0.00785 0.00792 2.66736 R6 2.83073 -0.00135 0.00000 -0.00566 -0.00546 2.82527 R7 2.30035 -0.00062 0.00000 -0.00159 -0.00159 2.29876 R8 2.55592 -0.00427 0.00000 -0.01220 -0.01216 2.54377 R9 2.05933 0.00016 0.00000 0.00068 0.00068 2.06002 R10 2.07012 -0.00091 0.00000 -0.00173 -0.00173 2.06840 R11 2.80620 0.00019 0.00000 -0.00192 -0.00201 2.80419 R12 2.54486 -0.00407 0.00000 -0.01274 -0.01265 2.53221 R13 2.07949 -0.00044 0.00000 -0.00032 -0.00032 2.07916 R14 2.87379 -0.00019 0.00000 0.00116 0.00100 2.87479 R15 2.12513 0.00226 0.00000 0.00572 0.00572 2.13085 R16 2.11991 -0.00019 0.00000 0.00170 0.00170 2.12161 R17 2.80620 -0.00032 0.00000 -0.00319 -0.00327 2.80293 R18 2.12762 -0.00194 0.00000 -0.01053 -0.01053 2.11709 R19 2.12740 -0.00008 0.00000 0.00103 0.00103 2.12843 R20 2.54347 -0.00257 0.00000 -0.00933 -0.00924 2.53423 R21 2.07898 -0.00026 0.00000 -0.00044 -0.00044 2.07854 R22 2.73279 0.00380 0.00000 0.01691 0.01708 2.74987 R23 2.07868 0.00004 0.00000 0.00045 0.00045 2.07913 R24 2.07831 0.00007 0.00000 -0.00004 -0.00004 2.07827 A1 1.89397 -0.00132 0.00000 -0.00254 -0.00210 1.89187 A2 2.03842 0.00032 0.00000 -0.00546 -0.00583 2.03258 A3 2.23839 -0.00026 0.00000 0.01738 0.01609 2.25448 A4 2.35026 0.00101 0.00000 0.00799 0.00794 2.35820 A5 0.94210 0.00084 0.00000 -0.05210 -0.05131 0.89078 A6 1.64227 0.00007 0.00000 0.03565 0.03557 1.67785 A7 1.87254 0.00023 0.00000 -0.00191 -0.00230 1.87023 A8 1.89187 -0.00065 0.00000 -0.00080 -0.00082 1.89104 A9 2.04856 -0.00067 0.00000 -0.01147 -0.01159 2.03697 A10 2.34275 0.00132 0.00000 0.01230 0.01217 2.35493 A11 1.88557 0.00039 0.00000 -0.00057 -0.00055 1.88503 A12 2.13065 -0.00074 0.00000 -0.01290 -0.01292 2.11773 A13 2.26689 0.00035 0.00000 0.01352 0.01350 2.28039 A14 1.87832 0.00140 0.00000 0.00739 0.00690 1.88522 A15 2.12542 0.00014 0.00000 0.01745 0.01740 2.14282 A16 2.27851 -0.00150 0.00000 -0.02335 -0.02341 2.25511 A17 2.12607 0.00053 0.00000 0.00895 0.00842 2.13448 A18 2.02603 0.00019 0.00000 0.00412 0.00438 2.03041 A19 2.13045 -0.00071 0.00000 -0.01287 -0.01261 2.11784 A20 1.98159 -0.00051 0.00000 0.01259 0.01188 1.99347 A21 1.86963 0.00048 0.00000 -0.00238 -0.00247 1.86716 A22 1.92657 -0.00038 0.00000 -0.01099 -0.01079 1.91578 A23 1.90351 0.00172 0.00000 0.01628 0.01640 1.91991 A24 1.90072 0.00016 0.00000 -0.00196 -0.00168 1.89904 A25 1.87889 -0.00152 0.00000 -0.01462 -0.01476 1.86413 A26 1.98213 0.00063 0.00000 0.01043 0.00963 1.99177 A27 1.91336 -0.00125 0.00000 -0.01329 -0.01313 1.90024 A28 1.91028 0.00000 0.00000 -0.00413 -0.00393 1.90635 A29 1.90646 0.00117 0.00000 0.01224 0.01258 1.91904 A30 1.88522 -0.00081 0.00000 -0.00888 -0.00865 1.87657 A31 1.86243 0.00024 0.00000 0.00338 0.00325 1.86569 A32 2.12798 -0.00045 0.00000 0.00731 0.00679 2.13478 A33 2.02520 0.00059 0.00000 0.00127 0.00152 2.02672 A34 2.12936 -0.00014 0.00000 -0.00877 -0.00852 2.12084 A35 2.10021 0.00001 0.00000 0.00296 0.00268 2.10289 A36 2.13083 -0.00018 0.00000 0.00028 0.00039 2.13121 A37 2.05198 0.00017 0.00000 -0.00304 -0.00293 2.04905 A38 2.10214 -0.00014 0.00000 -0.00147 -0.00174 2.10040 A39 2.12897 -0.00008 0.00000 0.00236 0.00249 2.13146 A40 2.05202 0.00021 0.00000 -0.00086 -0.00073 2.05130 A41 2.29865 0.00527 0.00000 -0.04820 -0.04820 2.25045 D1 -0.06762 0.00075 0.00000 0.01853 0.01837 -0.04926 D2 3.04397 0.00114 0.00000 0.01862 0.01866 3.06264 D3 0.94961 0.00090 0.00000 -0.05144 -0.05148 0.89813 D4 0.06098 -0.00068 0.00000 -0.02828 -0.02816 0.03282 D5 -3.12235 0.00030 0.00000 0.00465 0.00529 -3.11706 D6 -3.04296 -0.00113 0.00000 -0.02798 -0.02813 -3.07109 D7 0.05688 -0.00015 0.00000 0.00494 0.00533 0.06221 D8 -2.10870 -0.00113 0.00000 -0.05620 -0.05680 -2.16550 D9 0.99115 -0.00015 0.00000 -0.02328 -0.02334 0.96781 D10 -2.19995 -0.00008 0.00000 0.04663 0.04737 -2.15258 D11 -0.70244 -0.00113 0.00000 -0.01481 -0.01513 -0.71757 D12 1.82843 -0.00044 0.00000 0.00353 0.00310 1.83153 D13 0.05026 -0.00048 0.00000 -0.00285 -0.00288 0.04738 D14 -3.09246 -0.00053 0.00000 0.01866 0.01848 -3.07398 D15 -0.01231 0.00006 0.00000 -0.01533 -0.01519 -0.02750 D16 3.14107 -0.00045 0.00000 -0.01924 -0.01896 3.12210 D17 3.13068 0.00013 0.00000 -0.04196 -0.04210 3.08857 D18 0.00087 -0.00038 0.00000 -0.04587 -0.04588 -0.04501 D19 -0.02882 0.00034 0.00000 0.02578 0.02569 -0.00313 D20 -3.12371 -0.00082 0.00000 -0.01250 -0.01202 -3.13573 D21 3.09976 0.00090 0.00000 0.02984 0.02968 3.12944 D22 0.00487 -0.00027 0.00000 -0.00844 -0.00803 -0.00316 D23 -0.41822 -0.00018 0.00000 0.04864 0.04867 -0.36954 D24 1.68423 0.00200 0.00000 0.07511 0.07506 1.75928 D25 -2.55807 0.00026 0.00000 0.05043 0.05055 -2.50752 D26 2.76106 -0.00034 0.00000 0.04283 0.04282 2.80388 D27 -1.41968 0.00183 0.00000 0.06930 0.06921 -1.35047 D28 0.62121 0.00009 0.00000 0.04463 0.04470 0.66591 D29 0.03518 0.00068 0.00000 0.01021 0.01022 0.04540 D30 -3.11700 0.00018 0.00000 0.01303 0.01303 -3.10396 D31 3.13683 0.00088 0.00000 0.01677 0.01675 -3.12960 D32 -0.01534 0.00038 0.00000 0.01959 0.01956 0.00422 D33 0.57689 -0.00002 0.00000 -0.07608 -0.07610 0.50078 D34 2.71469 0.00101 0.00000 -0.06279 -0.06287 2.65182 D35 -1.53129 0.00059 0.00000 -0.06873 -0.06863 -1.59992 D36 -1.50631 -0.00150 0.00000 -0.09245 -0.09253 -1.59884 D37 0.63149 -0.00046 0.00000 -0.07916 -0.07929 0.55220 D38 2.66870 -0.00089 0.00000 -0.08510 -0.08505 2.58365 D39 2.73094 -0.00074 0.00000 -0.08299 -0.08308 2.64786 D40 -1.41444 0.00029 0.00000 -0.06970 -0.06985 -1.48429 D41 0.62277 -0.00013 0.00000 -0.07564 -0.07560 0.54716 D42 -0.88046 -0.00021 0.00000 -0.36251 -0.36218 -1.24264 D43 1.27097 0.00049 0.00000 -0.33900 -0.33924 0.93173 D44 -2.95250 0.00078 0.00000 -0.34066 -0.34075 2.98994 D45 -0.41068 0.00009 0.00000 0.05117 0.05124 -0.35944 D46 2.76851 0.00024 0.00000 0.05718 0.05725 2.82576 D47 -2.55229 0.00040 0.00000 0.05203 0.05204 -2.50025 D48 0.62690 0.00054 0.00000 0.05804 0.05805 0.68495 D49 1.71154 -0.00007 0.00000 0.04638 0.04629 1.75783 D50 -1.39246 0.00008 0.00000 0.05239 0.05231 -1.34016 D51 0.02725 0.00014 0.00000 0.00805 0.00802 0.03528 D52 -3.09430 -0.00009 0.00000 -0.00394 -0.00398 -3.09828 D53 3.12901 -0.00001 0.00000 0.00192 0.00193 3.13094 D54 0.00745 -0.00024 0.00000 -0.01006 -0.01007 -0.00262 D55 0.18112 -0.00051 0.00000 -0.04138 -0.04141 0.13971 D56 -2.95035 -0.00003 0.00000 -0.04411 -0.04412 -2.99446 D57 -2.97962 -0.00029 0.00000 -0.02989 -0.02993 -3.00955 D58 0.17209 0.00019 0.00000 -0.03261 -0.03263 0.13946 Item Value Threshold Converged? Maximum Force 0.005270 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.965466 0.001800 NO RMS Displacement 0.306428 0.001200 NO Predicted change in Energy=-9.196909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188075 -1.451878 0.996644 2 8 0 -4.420212 -1.779250 0.394048 3 6 0 -4.282098 -1.543521 -0.990767 4 6 0 -2.875958 -1.110682 -1.256569 5 6 0 -2.226817 -1.058943 -0.078463 6 1 0 -2.532296 -0.889445 -2.267164 7 1 0 -1.188711 -0.780015 0.127860 8 8 0 -5.275767 -1.702450 -1.674225 9 8 0 -3.145416 -1.512798 2.210955 10 6 0 1.108158 1.783495 1.380112 11 6 0 0.253703 2.327770 0.295831 12 6 0 0.457324 1.658053 -1.054830 13 6 0 0.898387 0.244439 -0.970090 14 6 0 1.477815 -0.261091 0.128609 15 6 0 1.658601 0.563582 1.313830 16 1 0 -0.495060 1.726916 -1.640771 17 1 0 -0.816968 2.207485 0.628496 18 1 0 0.437264 3.429787 0.184739 19 1 0 1.243590 2.425246 2.263490 20 1 0 0.762235 -0.360634 -1.878477 21 1 0 1.839894 -1.299045 0.173895 22 1 0 2.262852 0.149295 2.134045 23 1 0 1.240091 2.223271 -1.634820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410126 0.000000 3 C 2.270482 1.411509 0.000000 4 C 2.300174 2.357168 1.495068 0.000000 5 C 1.494747 2.356499 2.300281 1.346103 0.000000 6 H 3.376214 3.382015 2.262479 1.090116 2.216407 7 H 2.281149 3.392923 3.376879 2.207439 1.094548 8 O 3.399233 2.239559 1.216450 2.506733 3.500950 9 O 1.216587 2.235454 3.397649 3.501147 2.508235 10 C 5.391875 6.650440 6.763503 5.585833 4.618328 11 C 5.159721 6.222760 6.100469 4.901804 4.214606 12 C 5.212404 6.140412 5.719817 4.337899 3.942078 13 C 4.841973 5.851810 5.480388 4.020460 3.501529 14 C 4.893055 6.096063 6.006182 4.647134 3.795227 15 C 5.258608 6.579273 6.711405 5.474700 4.434810 16 H 4.930824 5.642739 5.045783 3.724011 3.633291 17 H 4.375913 5.378883 5.357162 4.336259 3.627260 18 H 6.134569 7.125514 6.956148 5.802644 5.226404 19 H 6.023010 7.297346 7.541520 6.470261 5.446838 20 H 5.006205 5.833918 5.256667 3.766403 3.558388 21 H 5.097131 6.282356 6.236585 4.931629 4.081602 22 H 5.793966 7.170092 7.447580 6.284200 5.148996 23 H 6.327715 7.223262 6.715512 5.310384 5.021417 6 7 8 9 10 6 H 0.000000 7 H 2.748333 0.000000 8 O 2.922189 4.560968 0.000000 9 O 4.562679 2.950415 4.434973 0.000000 10 C 5.805182 3.662694 7.888935 5.445066 0.000000 11 C 4.968018 3.430321 7.120312 5.474639 1.483912 12 C 4.110636 3.170546 6.674202 5.805117 2.523542 13 C 3.838968 2.571182 6.512017 5.436844 2.817117 14 C 4.713337 2.716549 7.137128 5.222758 2.425539 15 C 5.700739 3.364367 7.883453 5.309874 1.339988 16 H 3.374618 3.145459 5.883608 5.688227 3.420415 17 H 4.573639 3.051882 6.361682 4.665442 2.109694 18 H 5.786699 4.513254 7.901540 6.431974 2.142263 19 H 6.765450 4.555294 8.662880 5.896976 1.100246 20 H 3.359264 2.829746 6.188672 5.772406 3.916038 21 H 5.024200 3.073102 7.362806 5.389677 3.390051 22 H 6.591135 4.098985 8.646540 5.658430 2.138304 23 H 4.931507 4.245686 7.607184 6.926823 3.049693 11 12 13 14 15 11 C 0.000000 12 C 1.521271 0.000000 13 C 2.521595 1.483247 0.000000 14 C 2.868556 2.474883 1.341058 0.000000 15 C 2.474353 2.872540 2.428183 1.455170 0.000000 16 H 2.161503 1.120314 2.142252 3.312870 3.836830 17 H 1.127596 2.181578 3.058017 3.407313 3.049679 18 H 1.122710 2.162400 3.419460 3.835163 3.313856 19 H 2.204781 3.495432 3.915498 3.439329 2.130699 20 H 3.494816 2.201469 1.099917 2.133157 3.442161 21 H 3.960386 3.487936 2.139505 1.100228 2.191278 22 H 3.487330 3.962980 3.392119 2.192367 1.099775 23 H 2.170552 1.126314 2.115278 3.055855 3.409437 16 17 18 19 20 16 H 0.000000 17 H 2.341825 0.000000 18 H 2.664861 1.806666 0.000000 19 H 4.330567 2.639418 2.445500 0.000000 20 H 2.448502 3.920974 4.327789 5.014850 0.000000 21 H 4.231012 4.422819 4.932478 4.311882 2.500839 22 H 4.933984 3.998515 4.230153 2.497119 4.314187 23 H 1.804758 3.058487 2.326157 3.903540 2.638992 21 22 23 21 H 0.000000 22 H 2.473615 0.000000 23 H 4.004737 4.421737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.941346 -1.199953 -0.020596 2 8 0 -3.241471 -0.688247 0.169895 3 6 0 -3.161511 0.714112 0.030787 4 6 0 -1.754264 1.072300 -0.325004 5 6 0 -1.031629 -0.062912 -0.357971 6 1 0 -1.459749 2.107064 -0.500722 7 1 0 0.032306 -0.199776 -0.575562 8 8 0 -4.182582 1.342930 0.235122 9 8 0 -1.799722 -2.396497 0.147653 10 6 0 3.380581 -0.837135 0.765391 11 6 0 2.765797 0.341403 1.425001 12 6 0 2.484884 1.505609 0.486929 13 6 0 2.222336 1.103511 -0.916427 14 6 0 2.615304 -0.080557 -1.408357 15 6 0 3.287874 -1.048185 -0.554621 16 1 0 1.616900 2.091040 0.885649 17 1 0 1.806075 -0.010855 1.900732 18 1 0 3.428574 0.699222 2.257569 19 1 0 3.895102 -1.552200 1.424551 20 1 0 1.721552 1.851237 -1.548834 21 1 0 2.454238 -0.359269 -2.460440 22 1 0 3.714768 -1.940321 -1.035621 23 1 0 3.372271 2.199213 0.480530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4329462 0.3475074 0.3138240 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 418.4851167317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995768 0.089269 0.009360 -0.019759 Ang= 10.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.946251962291E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9979 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 -0.001776272 0.000562286 0.002565338 2 8 0.001112040 0.001683426 -0.002584560 3 6 -0.002571684 -0.000518639 0.001921980 4 6 -0.002745476 -0.000232971 -0.003745592 5 6 0.003659841 0.000598775 0.001225744 6 1 0.000603660 -0.000085710 -0.000043919 7 1 0.000398518 0.000069178 0.001167817 8 8 -0.000267968 -0.001027004 -0.001198824 9 8 0.001503784 -0.001193889 0.000631062 10 6 -0.000303497 0.003061255 0.000109293 11 6 -0.000378337 0.000043800 0.000921142 12 6 0.000900077 0.000965642 0.001811758 13 6 -0.001560477 0.000053614 -0.001728134 14 6 0.001604087 0.000693690 0.006040781 15 6 0.001426925 -0.005811759 -0.003893472 16 1 -0.001154558 -0.000076214 -0.000907793 17 1 0.000399882 0.000279019 -0.001533314 18 1 0.000045251 0.000081404 0.000110811 19 1 -0.000924117 0.000562256 0.000070982 20 1 0.000269041 0.000281545 -0.000617458 21 1 -0.000095554 0.000126620 0.000166302 22 1 0.000075431 -0.000251093 -0.000270921 23 1 -0.000220596 0.000134766 -0.000219023 ------------------------------------------------------------------- Cartesian Forces: Max 0.006040781 RMS 0.001681234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004959428 RMS 0.000938252 Search for a saddle point. Step number 32 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45489 0.00014 0.01213 0.01407 0.02160 Eigenvalues --- 0.02439 0.02611 0.02954 0.03152 0.03758 Eigenvalues --- 0.03937 0.04215 0.04405 0.05009 0.05651 Eigenvalues --- 0.06181 0.06864 0.07986 0.09309 0.10163 Eigenvalues --- 0.10818 0.11137 0.11565 0.12421 0.12801 Eigenvalues --- 0.14974 0.15462 0.15713 0.17062 0.19123 Eigenvalues --- 0.21940 0.22452 0.27165 0.29587 0.30163 Eigenvalues --- 0.31123 0.32560 0.33132 0.33987 0.34841 Eigenvalues --- 0.35225 0.35714 0.36511 0.36594 0.37063 Eigenvalues --- 0.37705 0.38782 0.40099 0.43704 0.43996 Eigenvalues --- 0.45777 0.48965 0.52569 0.55556 0.67905 Eigenvalues --- 0.75021 0.79148 0.81146 0.99046 1.19372 Eigenvalues --- 1.40121 4.70391 6.75211 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.49516 -0.43433 -0.40409 -0.31963 0.24206 A3 D9 A6 A4 R4 1 -0.20929 0.18730 0.13272 0.12507 -0.12181 RFO step: Lambda0=1.484599948D-06 Lambda=-4.13082365D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10608958 RMS(Int)= 0.00250598 Iteration 2 RMS(Cart)= 0.00546631 RMS(Int)= 0.00005579 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00005557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66475 0.00106 0.00000 -0.00037 -0.00037 2.66438 R2 2.82466 0.00135 0.00000 0.00518 0.00519 2.82985 R3 2.29902 0.00074 0.00000 -0.00036 -0.00036 2.29866 R4 8.26928 0.00016 0.00000 0.09741 0.09741 8.36669 R5 2.66736 -0.00100 0.00000 -0.00706 -0.00707 2.66030 R6 2.82527 0.00135 0.00000 0.00399 0.00399 2.82926 R7 2.29876 0.00103 0.00000 0.00079 0.00079 2.29955 R8 2.54377 0.00496 0.00000 0.00919 0.00919 2.55296 R9 2.06002 0.00021 0.00000 0.00089 0.00089 2.06091 R10 2.06840 0.00062 0.00000 0.00078 0.00078 2.06917 R11 2.80419 0.00017 0.00000 0.00027 0.00026 2.80444 R12 2.53221 0.00438 0.00000 0.00783 0.00783 2.54004 R13 2.07916 0.00027 0.00000 0.00051 0.00051 2.07968 R14 2.87479 -0.00084 0.00000 -0.00356 -0.00358 2.87121 R15 2.13085 -0.00079 0.00000 -0.00518 -0.00518 2.12567 R16 2.12161 0.00008 0.00000 0.00120 0.00120 2.12281 R17 2.80293 0.00083 0.00000 0.00270 0.00270 2.80563 R18 2.11709 0.00145 0.00000 0.00817 0.00817 2.12526 R19 2.12843 0.00003 0.00000 0.00050 0.00050 2.12893 R20 2.53423 0.00309 0.00000 0.00822 0.00823 2.54246 R21 2.07854 0.00032 0.00000 0.00068 0.00068 2.07922 R22 2.74987 -0.00417 0.00000 -0.01557 -0.01556 2.73431 R23 2.07913 -0.00014 0.00000 -0.00013 -0.00013 2.07900 R24 2.07827 -0.00007 0.00000 0.00033 0.00033 2.07861 A1 1.89187 -0.00084 0.00000 0.00049 0.00050 1.89236 A2 2.03258 0.00116 0.00000 0.01213 0.01187 2.04445 A3 2.25448 -0.00012 0.00000 0.00564 0.00547 2.25994 A4 2.35820 -0.00030 0.00000 -0.01180 -0.01186 2.34634 A5 0.89078 0.00063 0.00000 -0.01607 -0.01600 0.87478 A6 1.67785 -0.00054 0.00000 0.01266 0.01249 1.69033 A7 1.87023 0.00248 0.00000 0.00456 0.00456 1.87480 A8 1.89104 -0.00094 0.00000 -0.00101 -0.00102 1.89002 A9 2.03697 0.00112 0.00000 0.00876 0.00875 2.04572 A10 2.35493 -0.00017 0.00000 -0.00758 -0.00759 2.34733 A11 1.88503 0.00023 0.00000 0.00118 0.00118 1.88620 A12 2.11773 0.00041 0.00000 0.00471 0.00471 2.12244 A13 2.28039 -0.00064 0.00000 -0.00584 -0.00585 2.27454 A14 1.88522 -0.00091 0.00000 -0.00519 -0.00519 1.88002 A15 2.14282 -0.00065 0.00000 -0.01000 -0.01001 2.13282 A16 2.25511 0.00156 0.00000 0.01513 0.01512 2.27023 A17 2.13448 -0.00007 0.00000 0.00239 0.00232 2.13681 A18 2.03041 -0.00089 0.00000 -0.01337 -0.01336 2.01705 A19 2.11784 0.00095 0.00000 0.01069 0.01069 2.12853 A20 1.99347 -0.00017 0.00000 0.00176 0.00169 1.99516 A21 1.86716 0.00049 0.00000 0.00289 0.00292 1.87008 A22 1.91578 -0.00002 0.00000 -0.00035 -0.00033 1.91545 A23 1.91991 -0.00051 0.00000 -0.00050 -0.00048 1.91943 A24 1.89904 0.00019 0.00000 0.00158 0.00159 1.90064 A25 1.86413 0.00002 0.00000 -0.00597 -0.00598 1.85815 A26 1.99177 0.00014 0.00000 0.00204 0.00199 1.99376 A27 1.90024 0.00010 0.00000 0.00891 0.00894 1.90917 A28 1.90635 0.00002 0.00000 -0.00080 -0.00080 1.90555 A29 1.91904 -0.00019 0.00000 -0.00421 -0.00422 1.91482 A30 1.87657 0.00003 0.00000 -0.00201 -0.00200 1.87457 A31 1.86569 -0.00011 0.00000 -0.00457 -0.00459 1.86110 A32 2.13478 0.00008 0.00000 0.00145 0.00140 2.13618 A33 2.02672 -0.00045 0.00000 -0.00173 -0.00175 2.02497 A34 2.12084 0.00036 0.00000 -0.00029 -0.00031 2.12053 A35 2.10289 -0.00013 0.00000 -0.00116 -0.00117 2.10172 A36 2.13121 0.00022 0.00000 -0.00171 -0.00171 2.12950 A37 2.04905 -0.00009 0.00000 0.00292 0.00291 2.05197 A38 2.10040 0.00010 0.00000 0.00261 0.00257 2.10297 A39 2.13146 0.00033 0.00000 -0.00125 -0.00124 2.13022 A40 2.05130 -0.00043 0.00000 -0.00132 -0.00131 2.04999 A41 2.25045 -0.00016 0.00000 -0.01944 -0.01944 2.23101 D1 -0.04926 0.00019 0.00000 0.00220 0.00217 -0.04709 D2 3.06264 0.00084 0.00000 0.02502 0.02534 3.08798 D3 0.89813 0.00039 0.00000 -0.01934 -0.01939 0.87874 D4 0.03282 -0.00012 0.00000 -0.00567 -0.00565 0.02717 D5 -3.11706 0.00023 0.00000 -0.01208 -0.01203 -3.12909 D6 -3.07109 -0.00099 0.00000 -0.03531 -0.03519 -3.10629 D7 0.06221 -0.00064 0.00000 -0.04171 -0.04158 0.02063 D8 -2.16550 -0.00049 0.00000 -0.01544 -0.01546 -2.18095 D9 0.96781 -0.00014 0.00000 -0.02184 -0.02184 0.94597 D10 -2.15258 0.00023 0.00000 0.02610 0.02623 -2.12635 D11 -0.71757 -0.00040 0.00000 0.00666 0.00665 -0.71092 D12 1.83153 -0.00083 0.00000 -0.01273 -0.01285 1.81869 D13 0.04738 -0.00026 0.00000 0.00145 0.00149 0.04887 D14 -3.07398 -0.00070 0.00000 -0.00539 -0.00544 -3.07943 D15 -0.02750 0.00027 0.00000 -0.00497 -0.00501 -0.03251 D16 3.12210 -0.00021 0.00000 -0.01165 -0.01168 3.11043 D17 3.08857 0.00085 0.00000 0.00397 0.00394 3.09251 D18 -0.04501 0.00036 0.00000 -0.00272 -0.00273 -0.04774 D19 -0.00313 -0.00011 0.00000 0.00627 0.00628 0.00314 D20 -3.13573 -0.00047 0.00000 0.01339 0.01351 -3.12222 D21 3.12944 0.00045 0.00000 0.01387 0.01380 -3.13995 D22 -0.00316 0.00009 0.00000 0.02099 0.02103 0.01787 D23 -0.36954 -0.00001 0.00000 0.02386 0.02388 -0.34566 D24 1.75928 -0.00041 0.00000 0.02644 0.02648 1.78576 D25 -2.50752 -0.00012 0.00000 0.02081 0.02085 -2.48668 D26 2.80388 0.00023 0.00000 0.03417 0.03412 2.83800 D27 -1.35047 -0.00017 0.00000 0.03675 0.03671 -1.31376 D28 0.66591 0.00012 0.00000 0.03111 0.03108 0.69699 D29 0.04540 -0.00023 0.00000 -0.01083 -0.01082 0.03458 D30 -3.10396 -0.00001 0.00000 -0.00524 -0.00522 -3.10919 D31 -3.12960 -0.00052 0.00000 -0.02208 -0.02214 3.13144 D32 0.00422 -0.00030 0.00000 -0.01650 -0.01655 -0.01233 D33 0.50078 0.00004 0.00000 -0.02070 -0.02071 0.48008 D34 2.65182 -0.00003 0.00000 -0.01798 -0.01796 2.63386 D35 -1.59992 -0.00010 0.00000 -0.01891 -0.01890 -1.61881 D36 -1.59884 -0.00010 0.00000 -0.02528 -0.02529 -1.62413 D37 0.55220 -0.00017 0.00000 -0.02256 -0.02255 0.52965 D38 2.58365 -0.00024 0.00000 -0.02349 -0.02348 2.56017 D39 2.64786 0.00005 0.00000 -0.01873 -0.01874 2.62912 D40 -1.48429 -0.00002 0.00000 -0.01600 -0.01600 -1.50029 D41 0.54716 -0.00009 0.00000 -0.01694 -0.01694 0.53023 D42 -1.24264 0.00028 0.00000 -0.12406 -0.12403 -1.36667 D43 0.93173 0.00008 0.00000 -0.12031 -0.12034 0.81140 D44 2.98994 0.00004 0.00000 -0.12210 -0.12210 2.86784 D45 -0.35944 -0.00015 0.00000 0.00411 0.00413 -0.35531 D46 2.82576 0.00006 0.00000 0.01879 0.01880 2.84456 D47 -2.50025 -0.00023 0.00000 -0.00582 -0.00578 -2.50604 D48 0.68495 -0.00002 0.00000 0.00886 0.00888 0.69383 D49 1.75783 -0.00001 0.00000 0.00296 0.00297 1.76080 D50 -1.34016 0.00020 0.00000 0.01764 0.01764 -1.32252 D51 0.03528 -0.00017 0.00000 0.00977 0.00978 0.04506 D52 -3.09828 -0.00003 0.00000 0.00294 0.00294 -3.09534 D53 3.13094 -0.00042 0.00000 -0.00573 -0.00571 3.12523 D54 -0.00262 -0.00027 0.00000 -0.01256 -0.01255 -0.01517 D55 0.13971 0.00018 0.00000 -0.00739 -0.00741 0.13229 D56 -2.99446 -0.00003 0.00000 -0.01273 -0.01276 -3.00722 D57 -3.00955 0.00005 0.00000 -0.00090 -0.00089 -3.01044 D58 0.13946 -0.00017 0.00000 -0.00623 -0.00623 0.13323 Item Value Threshold Converged? Maximum Force 0.004959 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.327412 0.001800 NO RMS Displacement 0.106888 0.001200 NO Predicted change in Energy=-2.216885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189871 -1.522092 0.928171 2 8 0 -4.439621 -1.822611 0.348765 3 6 0 -4.360154 -1.494949 -1.018032 4 6 0 -2.967443 -1.029061 -1.309320 5 6 0 -2.270537 -1.042073 -0.152054 6 1 0 -2.658184 -0.746308 -2.316189 7 1 0 -1.232731 -0.756709 0.049093 8 8 0 -5.372596 -1.623312 -1.680790 9 8 0 -3.080987 -1.686056 2.128538 10 6 0 1.169067 1.843690 1.375391 11 6 0 0.258014 2.311380 0.301312 12 6 0 0.417133 1.575540 -1.018436 13 6 0 0.918375 0.184514 -0.884010 14 6 0 1.572970 -0.243118 0.210874 15 6 0 1.766989 0.640388 1.340211 16 1 0 -0.565452 1.573462 -1.565547 17 1 0 -0.793362 2.192625 0.683157 18 1 0 0.410785 3.410369 0.125857 19 1 0 1.292316 2.530692 2.226260 20 1 0 0.774059 -0.467221 -1.758666 21 1 0 1.979112 -1.262771 0.286434 22 1 0 2.417538 0.287793 2.154064 23 1 0 1.147116 2.135416 -1.668703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409928 0.000000 3 C 2.271124 1.407768 0.000000 4 C 2.301938 2.355053 1.497178 0.000000 5 C 1.497491 2.359022 2.306841 1.350967 0.000000 6 H 3.377928 3.381409 2.267681 1.090585 2.218383 7 H 2.277934 3.392653 3.385931 2.220065 1.094958 8 O 3.403118 2.242601 1.216867 2.505171 3.506800 9 O 1.216397 2.243239 3.402013 3.501915 2.504525 10 C 5.525290 6.778872 6.888197 5.707109 4.742530 11 C 5.193878 6.257788 6.128318 4.914902 4.224305 12 C 5.137614 6.083151 5.678942 4.280645 3.850466 13 C 4.803560 5.852897 5.540886 4.093072 3.494200 14 C 4.983467 6.218124 6.187023 4.852222 3.942410 15 C 5.423703 6.750654 6.903828 5.676436 4.621595 16 H 4.763261 5.496097 4.910670 3.550823 3.427287 17 H 4.427460 5.434072 5.405021 4.367592 3.652792 18 H 6.159350 7.138641 6.937758 5.760269 5.204897 19 H 6.180622 7.438503 7.660393 6.581620 5.578077 20 H 4.903527 5.784531 5.288185 3.810041 3.490160 21 H 5.215118 6.443402 6.476251 5.202832 4.277907 22 H 6.018432 7.398211 7.692689 6.536601 5.391175 23 H 6.239437 7.137772 6.628194 5.203141 4.906833 6 7 8 9 10 6 H 0.000000 7 H 2.761626 0.000000 8 O 2.922482 4.569680 0.000000 9 O 4.562618 2.933229 4.445941 0.000000 10 C 5.914702 3.780182 8.009601 5.575778 0.000000 11 C 4.970410 3.420395 7.149427 5.519709 1.484047 12 C 4.066045 3.049763 6.647732 5.725234 2.523433 13 C 3.963501 2.526626 6.593892 5.345033 2.814357 14 C 4.953980 2.856906 7.329681 5.236299 2.423634 15 C 5.905450 3.552068 8.076166 5.434765 1.344130 16 H 3.213148 2.912390 5.774191 5.531604 3.425010 17 H 4.594667 3.048549 6.412410 4.729326 2.109993 18 H 5.714903 4.480131 7.877145 6.494363 2.142617 19 H 6.854124 4.682192 8.771650 6.075878 1.100518 20 H 3.488411 2.716431 6.254916 5.608680 3.913905 21 H 5.342742 3.260117 7.618895 5.401585 3.390000 22 H 6.842184 4.341238 8.890704 5.842133 2.141454 23 H 4.817041 4.120544 7.525612 6.848325 3.058119 11 12 13 14 15 11 C 0.000000 12 C 1.519379 0.000000 13 C 2.522820 1.484677 0.000000 14 C 2.874499 2.480863 1.345413 0.000000 15 C 2.479623 2.873993 2.423866 1.446937 0.000000 16 H 2.169742 1.124637 2.143691 3.320916 3.841137 17 H 1.124856 2.177501 3.068968 3.428618 3.065380 18 H 1.123343 2.162416 3.418131 3.834823 3.314625 19 H 2.196202 3.493753 3.913843 3.440140 2.140945 20 H 3.497203 2.201865 1.100276 2.137187 3.437403 21 H 3.966983 3.492631 2.142367 1.100160 2.185739 22 H 3.491581 3.965434 3.389403 2.184295 1.099952 23 H 2.168507 1.126581 2.115203 3.061305 3.416565 16 17 18 19 20 16 H 0.000000 17 H 2.343497 0.000000 18 H 2.681066 1.800959 0.000000 19 H 4.329595 2.616392 2.441848 0.000000 20 H 2.448666 3.936253 4.326557 5.013552 0.000000 21 H 4.236608 4.447894 4.931903 4.315666 2.503494 22 H 4.938287 4.012708 4.229794 2.510364 4.310513 23 H 1.805360 3.049586 2.321235 3.917660 2.630777 21 22 23 21 H 0.000000 22 H 2.466680 0.000000 23 H 4.007799 4.431842 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.953788 -1.199387 0.005698 2 8 0 -3.265294 -0.712109 0.180079 3 6 0 -3.219106 0.686492 0.026473 4 6 0 -1.816567 1.074458 -0.325534 5 6 0 -1.061846 -0.045990 -0.335762 6 1 0 -1.542771 2.111564 -0.522566 7 1 0 0.008094 -0.173460 -0.530472 8 8 0 -4.253638 1.300755 0.208657 9 8 0 -1.780515 -2.393516 0.159498 10 6 0 3.477033 -0.683296 0.882436 11 6 0 2.751279 0.504619 1.396767 12 6 0 2.389136 1.526003 0.331807 13 6 0 2.214152 0.953776 -1.026944 14 6 0 2.734810 -0.235264 -1.380831 15 6 0 3.451277 -1.038352 -0.413696 16 1 0 1.453088 2.068918 0.638183 17 1 0 1.819114 0.130275 1.902963 18 1 0 3.364316 1.009260 2.191388 19 1 0 4.006357 -1.281173 1.639733 20 1 0 1.679318 1.585724 -1.751652 21 1 0 2.637752 -0.633821 -2.401656 22 1 0 3.966961 -1.936946 -0.783145 23 1 0 3.205061 2.300270 0.268872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4614561 0.3376604 0.3067986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 417.3985338059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 0.033861 0.002492 -0.006756 Ang= 3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.947280710418E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9979 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 0.001774043 -0.000358840 0.000295632 2 8 -0.000487258 0.001405939 0.001196377 3 6 0.000837522 0.000118784 -0.001292328 4 6 0.001223888 0.000060120 0.001808044 5 6 -0.002589272 0.000741627 -0.002695592 6 1 -0.000026957 0.000034756 0.000360438 7 1 -0.000160601 -0.000413678 -0.000230574 8 8 -0.000018415 -0.000875865 0.000186104 9 8 -0.000653527 -0.000787895 0.000309877 10 6 0.000430580 -0.000616930 -0.000072431 11 6 0.000280775 0.000165240 0.000574591 12 6 0.000338810 -0.001011274 -0.000545133 13 6 0.001128486 -0.000809721 0.001275325 14 6 -0.002142162 -0.000086657 -0.003643038 15 6 -0.000020794 0.002710431 0.001946392 16 1 0.000798707 0.000078990 0.001137760 17 1 -0.001258946 -0.000326526 -0.000662447 18 1 0.000480006 -0.000094063 0.000030183 19 1 0.000447873 -0.000405210 0.000150404 20 1 -0.000018510 0.000241626 -0.000015165 21 1 -0.000086158 -0.000028452 -0.000083135 22 1 -0.000026879 0.000172972 0.000142038 23 1 -0.000251210 0.000084625 -0.000173323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643038 RMS 0.001013936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002547466 RMS 0.000546010 Search for a saddle point. Step number 33 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45429 -0.00179 0.01237 0.01407 0.02164 Eigenvalues --- 0.02450 0.02611 0.02955 0.03194 0.03756 Eigenvalues --- 0.03941 0.04218 0.04382 0.05009 0.05667 Eigenvalues --- 0.06175 0.06869 0.08023 0.09311 0.10163 Eigenvalues --- 0.10836 0.11145 0.11565 0.12418 0.12800 Eigenvalues --- 0.14965 0.15472 0.15750 0.17059 0.19148 Eigenvalues --- 0.21942 0.22451 0.27133 0.29584 0.30149 Eigenvalues --- 0.31101 0.32560 0.33118 0.33850 0.34838 Eigenvalues --- 0.35217 0.35727 0.36468 0.36608 0.37061 Eigenvalues --- 0.37703 0.38790 0.40078 0.43874 0.44093 Eigenvalues --- 0.45770 0.48940 0.52583 0.55553 0.67810 Eigenvalues --- 0.75142 0.79058 0.81049 0.99041 1.19372 Eigenvalues --- 1.40123 4.69750 6.74451 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.49749 0.43362 0.40242 0.31921 -0.24125 A3 D9 A6 A4 R4 1 0.20714 -0.18716 -0.13505 -0.12446 0.12069 RFO step: Lambda0=2.185163529D-07 Lambda=-1.81725427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18124357 RMS(Int)= 0.02634813 Iteration 2 RMS(Cart)= 0.14123499 RMS(Int)= 0.00362672 Iteration 3 RMS(Cart)= 0.00827925 RMS(Int)= 0.00022194 Iteration 4 RMS(Cart)= 0.00002466 RMS(Int)= 0.00022162 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66438 -0.00031 0.00000 -0.00297 -0.00311 2.66127 R2 2.82985 0.00022 0.00000 -0.00129 -0.00147 2.82838 R3 2.29866 0.00035 0.00000 0.00071 0.00071 2.29937 R4 8.36669 0.00011 0.00000 0.27358 0.27358 8.64027 R5 2.66030 0.00056 0.00000 0.00655 0.00664 2.66694 R6 2.82926 -0.00040 0.00000 -0.00327 -0.00308 2.82618 R7 2.29955 0.00001 0.00000 -0.00130 -0.00130 2.29824 R8 2.55296 -0.00233 0.00000 -0.01182 -0.01178 2.54118 R9 2.06091 -0.00033 0.00000 -0.00113 -0.00113 2.05978 R10 2.06917 -0.00030 0.00000 -0.00164 -0.00164 2.06753 R11 2.80444 0.00002 0.00000 -0.00280 -0.00286 2.80158 R12 2.54004 -0.00167 0.00000 -0.00935 -0.00929 2.53075 R13 2.07968 -0.00009 0.00000 -0.00008 -0.00008 2.07960 R14 2.87121 0.00008 0.00000 0.00427 0.00418 2.87539 R15 2.12567 0.00107 0.00000 0.00460 0.00460 2.13027 R16 2.12281 -0.00003 0.00000 0.00125 0.00125 2.12406 R17 2.80563 -0.00083 0.00000 -0.00454 -0.00461 2.80102 R18 2.12526 -0.00125 0.00000 -0.00834 -0.00834 2.11692 R19 2.12893 -0.00002 0.00000 -0.00007 -0.00007 2.12886 R20 2.54246 -0.00250 0.00000 -0.01151 -0.01145 2.53101 R21 2.07922 -0.00013 0.00000 -0.00012 -0.00012 2.07910 R22 2.73431 0.00255 0.00000 0.01724 0.01737 2.75168 R23 2.07900 -0.00001 0.00000 0.00077 0.00077 2.07977 R24 2.07861 0.00003 0.00000 -0.00033 -0.00033 2.07828 A1 1.89236 -0.00063 0.00000 -0.00221 -0.00189 1.89048 A2 2.04445 -0.00051 0.00000 -0.01214 -0.01257 2.03188 A3 2.25994 -0.00002 0.00000 0.01398 0.01257 2.27252 A4 2.34634 0.00114 0.00000 0.01444 0.01446 2.36081 A5 0.87478 0.00045 0.00000 -0.04740 -0.04669 0.82809 A6 1.69033 0.00041 0.00000 0.04345 0.04328 1.73361 A7 1.87480 -0.00009 0.00000 -0.00110 -0.00154 1.87326 A8 1.89002 -0.00017 0.00000 -0.00093 -0.00092 1.88911 A9 2.04572 -0.00043 0.00000 -0.00738 -0.00740 2.03833 A10 2.34733 0.00060 0.00000 0.00819 0.00817 2.35550 A11 1.88620 0.00010 0.00000 -0.00023 -0.00026 1.88594 A12 2.12244 0.00006 0.00000 -0.00014 -0.00013 2.12231 A13 2.27454 -0.00016 0.00000 0.00038 0.00039 2.27493 A14 1.88002 0.00081 0.00000 0.00551 0.00507 1.88509 A15 2.13282 -0.00029 0.00000 0.00379 0.00389 2.13671 A16 2.27023 -0.00051 0.00000 -0.00897 -0.00887 2.26136 A17 2.13681 -0.00042 0.00000 0.00571 0.00533 2.14214 A18 2.01705 0.00084 0.00000 0.00932 0.00951 2.02656 A19 2.12853 -0.00042 0.00000 -0.01491 -0.01473 2.11381 A20 1.99516 0.00001 0.00000 0.00555 0.00500 2.00016 A21 1.87008 0.00041 0.00000 0.00619 0.00618 1.87626 A22 1.91545 -0.00025 0.00000 -0.01329 -0.01308 1.90236 A23 1.91943 -0.00048 0.00000 0.00952 0.00967 1.92910 A24 1.90064 0.00006 0.00000 -0.00435 -0.00428 1.89635 A25 1.85815 0.00027 0.00000 -0.00415 -0.00419 1.85396 A26 1.99376 0.00047 0.00000 0.01376 0.01327 2.00703 A27 1.90917 -0.00059 0.00000 -0.01524 -0.01511 1.89407 A28 1.90555 0.00000 0.00000 -0.00201 -0.00191 1.90365 A29 1.91482 -0.00002 0.00000 0.00131 0.00159 1.91642 A30 1.87457 0.00001 0.00000 -0.00160 -0.00154 1.87304 A31 1.86110 0.00013 0.00000 0.00351 0.00341 1.86451 A32 2.13618 -0.00040 0.00000 -0.00121 -0.00159 2.13458 A33 2.02497 0.00000 0.00000 -0.00558 -0.00542 2.01955 A34 2.12053 0.00041 0.00000 0.00620 0.00635 2.12689 A35 2.10172 0.00041 0.00000 0.00554 0.00536 2.10707 A36 2.12950 -0.00032 0.00000 -0.00053 -0.00045 2.12905 A37 2.05197 -0.00009 0.00000 -0.00500 -0.00493 2.04704 A38 2.10297 -0.00014 0.00000 -0.00138 -0.00156 2.10141 A39 2.13022 -0.00016 0.00000 -0.00064 -0.00055 2.12966 A40 2.04999 0.00030 0.00000 0.00203 0.00212 2.05211 A41 2.23101 0.00006 0.00000 -0.04720 -0.04720 2.18382 D1 -0.04709 0.00046 0.00000 0.02777 0.02761 -0.01948 D2 3.08798 0.00055 0.00000 0.03965 0.03936 3.12734 D3 0.87874 0.00056 0.00000 -0.03896 -0.03890 0.83984 D4 0.02717 -0.00018 0.00000 -0.03386 -0.03378 -0.00661 D5 -3.12909 0.00015 0.00000 -0.01233 -0.01211 -3.14120 D6 -3.10629 -0.00028 0.00000 -0.04850 -0.04856 3.12833 D7 0.02063 0.00005 0.00000 -0.02697 -0.02689 -0.00626 D8 -2.18095 -0.00056 0.00000 -0.06372 -0.06414 -2.24510 D9 0.94597 -0.00023 0.00000 -0.04219 -0.04247 0.90350 D10 -2.12635 -0.00026 0.00000 0.05375 0.05443 -2.07192 D11 -0.71092 -0.00082 0.00000 -0.00918 -0.00933 -0.72026 D12 1.81869 0.00008 0.00000 0.00514 0.00461 1.82329 D13 0.04887 -0.00052 0.00000 -0.01248 -0.01251 0.03636 D14 -3.07943 -0.00064 0.00000 -0.00516 -0.00520 -3.08463 D15 -0.03251 0.00042 0.00000 -0.00900 -0.00890 -0.04141 D16 3.11043 0.00008 0.00000 -0.01248 -0.01243 3.09800 D17 3.09251 0.00055 0.00000 -0.01833 -0.01832 3.07419 D18 -0.04774 0.00021 0.00000 -0.02181 -0.02185 -0.06959 D19 0.00314 -0.00014 0.00000 0.02544 0.02535 0.02849 D20 -3.12222 -0.00051 0.00000 0.00147 0.00146 -3.12076 D21 -3.13995 0.00024 0.00000 0.02933 0.02929 -3.11065 D22 0.01787 -0.00013 0.00000 0.00536 0.00540 0.02327 D23 -0.34566 0.00003 0.00000 0.04485 0.04473 -0.30093 D24 1.78576 -0.00027 0.00000 0.06509 0.06503 1.85078 D25 -2.48668 0.00014 0.00000 0.05678 0.05675 -2.42993 D26 2.83800 0.00003 0.00000 0.04205 0.04192 2.87993 D27 -1.31376 -0.00027 0.00000 0.06229 0.06221 -1.25155 D28 0.69699 0.00014 0.00000 0.05398 0.05394 0.75093 D29 0.03458 -0.00003 0.00000 0.00628 0.00617 0.04075 D30 -3.10919 0.00005 0.00000 0.00985 0.00980 -3.09938 D31 3.13144 0.00000 0.00000 0.00987 0.00972 3.14116 D32 -0.01233 0.00008 0.00000 0.01345 0.01336 0.00103 D33 0.48008 0.00030 0.00000 -0.06358 -0.06367 0.41640 D34 2.63386 0.00016 0.00000 -0.06374 -0.06383 2.57003 D35 -1.61881 -0.00002 0.00000 -0.06923 -0.06920 -1.68801 D36 -1.62413 0.00011 0.00000 -0.08247 -0.08256 -1.70668 D37 0.52965 -0.00003 0.00000 -0.08263 -0.08271 0.44694 D38 2.56017 -0.00021 0.00000 -0.08812 -0.08808 2.47209 D39 2.62912 0.00003 0.00000 -0.08033 -0.08045 2.54867 D40 -1.50029 -0.00012 0.00000 -0.08048 -0.08060 -1.58089 D41 0.53023 -0.00030 0.00000 -0.08597 -0.08597 0.44425 D42 -1.36667 0.00008 0.00000 -0.35964 -0.35946 -1.72614 D43 0.81140 0.00006 0.00000 -0.34273 -0.34287 0.46853 D44 2.86784 0.00003 0.00000 -0.34524 -0.34527 2.52257 D45 -0.35531 -0.00010 0.00000 0.04119 0.04122 -0.31409 D46 2.84456 -0.00019 0.00000 0.05248 0.05250 2.89705 D47 -2.50604 0.00036 0.00000 0.05024 0.05026 -2.45578 D48 0.69383 0.00027 0.00000 0.06154 0.06154 0.75537 D49 1.76080 0.00021 0.00000 0.04629 0.04624 1.80704 D50 -1.32252 0.00012 0.00000 0.05759 0.05752 -1.26500 D51 0.04506 -0.00007 0.00000 0.00790 0.00794 0.05300 D52 -3.09534 -0.00002 0.00000 -0.00119 -0.00119 -3.09653 D53 3.12523 0.00001 0.00000 -0.00441 -0.00442 3.12081 D54 -0.01517 0.00006 0.00000 -0.01350 -0.01356 -0.02872 D55 0.13229 0.00015 0.00000 -0.03417 -0.03419 0.09810 D56 -3.00722 0.00008 0.00000 -0.03758 -0.03767 -3.04489 D57 -3.01044 0.00010 0.00000 -0.02547 -0.02548 -3.03591 D58 0.13323 0.00003 0.00000 -0.02889 -0.02895 0.10428 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.953813 0.001800 NO RMS Displacement 0.317086 0.001200 NO Predicted change in Energy=-7.124955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.261632 -1.722148 0.708200 2 8 0 -4.559519 -1.935817 0.205110 3 6 0 -4.611191 -1.360657 -1.082616 4 6 0 -3.258765 -0.808561 -1.403252 5 6 0 -2.465863 -1.001029 -0.334342 6 1 0 -3.043798 -0.348043 -2.367506 7 1 0 -1.419853 -0.718402 -0.182631 8 8 0 -5.683700 -1.393786 -1.655077 9 8 0 -3.038868 -2.143302 1.827817 10 6 0 1.316823 2.009531 1.344052 11 6 0 0.262684 2.219653 0.323000 12 6 0 0.367403 1.309776 -0.892068 13 6 0 1.096267 0.039709 -0.662470 14 6 0 1.913070 -0.137663 0.384067 15 6 0 2.070635 0.903559 1.389721 16 1 0 -0.666682 1.092050 -1.263782 17 1 0 -0.734071 2.085918 0.832289 18 1 0 0.297191 3.288197 -0.023994 19 1 0 1.425850 2.803537 2.098188 20 1 0 0.977819 -0.726445 -1.443137 21 1 0 2.483848 -1.067730 0.527044 22 1 0 2.822870 0.742615 2.175692 23 1 0 0.902019 1.858627 -1.717928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408284 0.000000 3 C 2.271344 1.411282 0.000000 4 C 2.300625 2.355736 1.495550 0.000000 5 C 1.496714 2.355468 2.300364 1.344732 0.000000 6 H 3.375734 3.381832 2.265623 1.089988 2.212273 7 H 2.278867 3.389682 3.377440 2.208992 1.094090 8 O 3.399898 2.240061 1.216177 2.507232 3.500439 9 O 1.216774 2.233519 3.399316 3.502812 2.511584 10 C 5.940706 7.168985 7.237971 6.035340 5.117538 11 C 5.301601 6.366747 6.208786 4.954860 4.271986 12 C 4.992325 6.001019 5.652779 4.230574 3.698415 13 C 4.896342 6.053372 5.891742 4.498292 3.725531 14 C 5.421549 6.720103 6.798003 5.512939 4.520683 15 C 5.982631 7.309193 7.475688 6.255762 5.213412 16 H 4.306064 5.145853 4.648413 3.217246 2.912369 17 H 4.572235 5.585854 5.529719 4.444068 3.726846 18 H 6.189094 7.136557 6.842860 5.597375 5.111580 19 H 6.662310 7.865739 7.993990 6.874078 5.961322 20 H 4.857223 5.902660 5.636419 4.237567 3.628191 21 H 5.785466 7.103958 7.281235 6.063894 5.024547 22 H 6.726794 8.096719 8.384842 7.225045 6.108295 23 H 6.003668 6.922736 6.415831 4.952277 4.629749 6 7 8 9 10 6 H 0.000000 7 H 2.747370 0.000000 8 O 2.927494 4.561210 0.000000 9 O 4.563301 2.948466 4.437056 0.000000 10 C 6.192643 4.154729 8.341742 6.037557 0.000000 11 C 4.976415 3.423267 7.233894 5.674513 1.482533 12 C 4.069591 2.794832 6.671377 5.560953 2.528100 13 C 4.494178 2.671299 7.000581 5.297774 2.820456 14 C 5.673266 3.430274 7.965354 5.534319 2.426423 15 C 6.468437 4.157710 8.641661 5.965091 1.339214 16 H 2.990444 2.239172 5.612750 5.064855 3.402478 17 H 4.636560 3.060158 6.541725 4.918279 2.115159 18 H 5.465940 4.361908 7.768684 6.637746 2.132178 19 H 7.060639 5.069932 9.069190 6.669184 1.100478 20 H 4.143796 2.708832 6.698216 5.370325 3.920321 21 H 6.281021 3.983032 8.460307 5.774881 3.391015 22 H 7.499865 5.069216 9.570827 6.542897 2.136558 23 H 4.567364 3.793324 7.345328 6.642163 3.093631 11 12 13 14 15 11 C 0.000000 12 C 1.521589 0.000000 13 C 2.533410 1.482237 0.000000 14 C 2.878271 2.472385 1.339353 0.000000 15 C 2.477637 2.876208 2.430456 1.456129 0.000000 16 H 2.157101 1.120226 2.139389 3.298897 3.817003 17 H 1.127289 2.188389 3.125926 3.486054 3.094362 18 H 1.124003 2.161627 3.405708 3.809737 3.290926 19 H 2.201174 3.506175 3.920280 3.438932 2.127813 20 H 3.508583 2.196015 1.100211 2.135424 3.446193 21 H 3.972667 3.485075 2.136994 1.100569 2.191104 22 H 3.488361 3.970157 3.395644 2.193752 1.099778 23 H 2.168980 1.126542 2.111915 3.070144 3.454751 16 17 18 19 20 16 H 0.000000 17 H 2.320738 0.000000 18 H 2.699849 1.800610 0.000000 19 H 4.314014 2.604368 2.452024 0.000000 20 H 2.458348 4.002189 4.312143 5.020208 0.000000 21 H 4.218713 4.515935 4.905019 4.309821 2.503240 22 H 4.912134 4.032496 4.206859 2.490998 4.319523 23 H 1.804082 3.038430 2.297585 3.966105 2.600742 21 22 23 21 H 0.000000 22 H 2.471907 0.000000 23 H 4.013184 4.482793 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.055816 -1.181891 0.062445 2 8 0 -3.384006 -0.739992 0.217038 3 6 0 -3.390487 0.654997 0.003313 4 6 0 -2.000697 1.081112 -0.348227 5 6 0 -1.205490 -0.001747 -0.290202 6 1 0 -1.766512 2.115998 -0.597711 7 1 0 -0.128473 -0.085562 -0.463529 8 8 0 -4.452215 1.228035 0.156437 9 8 0 -1.858109 -2.370980 0.228334 10 6 0 3.706944 -0.209684 1.128935 11 6 0 2.693532 0.868279 1.223254 12 6 0 2.211250 1.403306 -0.117038 13 6 0 2.362004 0.466897 -1.256090 14 6 0 3.181389 -0.591521 -1.208910 15 6 0 3.920221 -0.906880 0.005580 16 1 0 1.137570 1.705779 -0.013946 17 1 0 1.827612 0.467921 1.823818 18 1 0 3.120657 1.720997 1.818080 19 1 0 4.258411 -0.438297 2.053420 20 1 0 1.809697 0.733525 -2.169508 21 1 0 3.320875 -1.259734 -2.072210 22 1 0 4.647796 -1.730304 -0.040421 23 1 0 2.789907 2.335960 -0.370828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5548783 0.3034172 0.2806759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 413.3044316375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995286 0.095934 0.007409 -0.012167 Ang= 11.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.943851257479E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9979 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 0.000146138 -0.001003109 0.002386800 2 8 -0.000935459 0.001760187 -0.002437053 3 6 -0.001455262 -0.001066063 0.001878068 4 6 -0.003471825 0.001214327 -0.004540458 5 6 0.004871624 -0.001125231 0.003392951 6 1 -0.000076151 0.000849303 -0.000155706 7 1 0.000205660 -0.000739473 0.001047499 8 8 -0.000479321 -0.000685535 -0.001370437 9 8 0.001421468 0.000553054 -0.000030674 10 6 -0.001871286 0.002288609 0.001093713 11 6 0.000839458 0.001761147 0.000291399 12 6 -0.000074925 0.002549196 0.001410136 13 6 -0.001349560 0.001177341 -0.002876394 14 6 0.003036570 0.001284807 0.007772514 15 6 0.001694418 -0.007399611 -0.004297349 16 1 -0.001854372 -0.000717094 -0.001371141 17 1 0.000649552 -0.001306303 -0.001506060 18 1 -0.000170673 0.000173358 -0.000303811 19 1 -0.000762937 0.000819396 -0.000156908 20 1 -0.000342031 -0.000491746 0.000344751 21 1 -0.000025287 0.000240284 0.000151144 22 1 0.000346416 -0.000306339 -0.000506350 23 1 -0.000342213 0.000169498 -0.000216631 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772514 RMS 0.002069354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006363267 RMS 0.001181726 Search for a saddle point. Step number 34 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45272 0.00137 0.01239 0.01408 0.02162 Eigenvalues --- 0.02451 0.02611 0.02952 0.03208 0.03755 Eigenvalues --- 0.03931 0.04212 0.04371 0.05011 0.05662 Eigenvalues --- 0.06169 0.06862 0.08012 0.09305 0.10164 Eigenvalues --- 0.10828 0.11135 0.11559 0.12413 0.12796 Eigenvalues --- 0.14883 0.15471 0.15764 0.16940 0.19118 Eigenvalues --- 0.21932 0.22441 0.27000 0.29581 0.30094 Eigenvalues --- 0.31036 0.32551 0.33044 0.33471 0.34837 Eigenvalues --- 0.35203 0.35732 0.36364 0.36611 0.37055 Eigenvalues --- 0.37704 0.38784 0.40032 0.43927 0.44199 Eigenvalues --- 0.45741 0.48883 0.52601 0.55552 0.67555 Eigenvalues --- 0.75263 0.78785 0.80852 0.99018 1.19376 Eigenvalues --- 1.40116 4.67839 6.72510 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.50420 0.43262 0.39688 0.31775 -0.24162 A3 D9 A6 A4 R4 1 0.20230 -0.18703 -0.13600 -0.12435 0.11949 RFO step: Lambda0=6.019215242D-07 Lambda=-9.75107642D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17984927 RMS(Int)= 0.00673901 Iteration 2 RMS(Cart)= 0.02195280 RMS(Int)= 0.00012671 Iteration 3 RMS(Cart)= 0.00023165 RMS(Int)= 0.00008279 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66127 0.00240 0.00000 0.00289 0.00285 2.66412 R2 2.82838 -0.00003 0.00000 0.00058 0.00052 2.82890 R3 2.29937 0.00004 0.00000 -0.00045 -0.00045 2.29892 R4 8.64027 0.00007 0.00000 -0.16681 -0.16681 8.47346 R5 2.66694 -0.00056 0.00000 -0.00452 -0.00448 2.66246 R6 2.82618 0.00126 0.00000 0.00193 0.00200 2.82818 R7 2.29824 0.00109 0.00000 0.00096 0.00096 2.29920 R8 2.54118 0.00636 0.00000 0.00833 0.00834 2.54951 R9 2.05978 0.00048 0.00000 0.00077 0.00077 2.06055 R10 2.06753 0.00015 0.00000 0.00055 0.00055 2.06808 R11 2.80158 0.00059 0.00000 0.00191 0.00188 2.80347 R12 2.53075 0.00507 0.00000 0.00678 0.00680 2.53755 R13 2.07960 0.00041 0.00000 0.00009 0.00009 2.07969 R14 2.87539 -0.00118 0.00000 -0.00301 -0.00304 2.87235 R15 2.13027 -0.00119 0.00000 -0.00235 -0.00235 2.12791 R16 2.12406 0.00025 0.00000 -0.00063 -0.00063 2.12342 R17 2.80102 0.00144 0.00000 0.00324 0.00321 2.80423 R18 2.11692 0.00231 0.00000 0.00658 0.00658 2.12350 R19 2.12886 0.00008 0.00000 0.00001 0.00001 2.12887 R20 2.53101 0.00440 0.00000 0.00784 0.00786 2.53887 R21 2.07910 0.00013 0.00000 0.00014 0.00014 2.07923 R22 2.75168 -0.00554 0.00000 -0.01235 -0.01230 2.73938 R23 2.07977 -0.00020 0.00000 -0.00060 -0.00060 2.07917 R24 2.07828 -0.00008 0.00000 0.00018 0.00018 2.07846 A1 1.89048 -0.00043 0.00000 0.00054 0.00068 1.89116 A2 2.03188 0.00154 0.00000 0.00899 0.00885 2.04073 A3 2.27252 -0.00042 0.00000 -0.00776 -0.00828 2.26424 A4 2.36081 -0.00110 0.00000 -0.00950 -0.00951 2.35130 A5 0.82809 -0.00002 0.00000 0.02855 0.02883 0.85691 A6 1.73361 -0.00078 0.00000 -0.02574 -0.02576 1.70785 A7 1.87326 0.00178 0.00000 0.00138 0.00123 1.87449 A8 1.88911 -0.00042 0.00000 0.00111 0.00111 1.89022 A9 2.03833 0.00083 0.00000 0.00454 0.00453 2.04286 A10 2.35550 -0.00041 0.00000 -0.00551 -0.00552 2.34998 A11 1.88594 -0.00025 0.00000 -0.00056 -0.00057 1.88537 A12 2.12231 0.00016 0.00000 0.00089 0.00090 2.12321 A13 2.27493 0.00009 0.00000 -0.00033 -0.00032 2.27461 A14 1.88509 -0.00065 0.00000 -0.00220 -0.00237 1.88272 A15 2.13671 -0.00097 0.00000 -0.00557 -0.00553 2.13118 A16 2.26136 0.00162 0.00000 0.00787 0.00790 2.26926 A17 2.14214 -0.00033 0.00000 -0.00338 -0.00352 2.13862 A18 2.02656 -0.00091 0.00000 -0.00568 -0.00561 2.02096 A19 2.11381 0.00123 0.00000 0.00902 0.00909 2.12289 A20 2.00016 0.00061 0.00000 -0.00198 -0.00218 1.99798 A21 1.87626 0.00015 0.00000 -0.00316 -0.00318 1.87308 A22 1.90236 0.00032 0.00000 0.00891 0.00898 1.91135 A23 1.92910 -0.00153 0.00000 -0.00815 -0.00809 1.92100 A24 1.89635 -0.00026 0.00000 0.00241 0.00242 1.89878 A25 1.85396 0.00075 0.00000 0.00249 0.00248 1.85644 A26 2.00703 -0.00092 0.00000 -0.00849 -0.00864 1.99839 A27 1.89407 0.00075 0.00000 0.01014 0.01018 1.90425 A28 1.90365 0.00020 0.00000 0.00175 0.00179 1.90543 A29 1.91642 -0.00011 0.00000 -0.00177 -0.00167 1.91475 A30 1.87304 0.00051 0.00000 0.00165 0.00167 1.87470 A31 1.86451 -0.00040 0.00000 -0.00317 -0.00320 1.86130 A32 2.13458 0.00089 0.00000 0.00193 0.00179 2.13638 A33 2.01955 -0.00017 0.00000 0.00241 0.00246 2.02201 A34 2.12689 -0.00071 0.00000 -0.00376 -0.00371 2.12318 A35 2.10707 -0.00056 0.00000 -0.00336 -0.00343 2.10365 A36 2.12905 0.00050 0.00000 0.00011 0.00014 2.12918 A37 2.04704 0.00007 0.00000 0.00329 0.00332 2.05035 A38 2.10141 0.00034 0.00000 0.00122 0.00116 2.10257 A39 2.12966 0.00041 0.00000 0.00036 0.00039 2.13006 A40 2.05211 -0.00075 0.00000 -0.00158 -0.00155 2.05056 A41 2.18382 -0.00092 0.00000 0.02918 0.02918 2.21300 D1 -0.01948 0.00019 0.00000 -0.01303 -0.01309 -0.03256 D2 3.12734 0.00022 0.00000 -0.01812 -0.01820 3.10914 D3 0.83984 -0.00008 0.00000 0.02799 0.02801 0.86785 D4 -0.00661 0.00023 0.00000 0.01950 0.01954 0.01293 D5 -3.14120 0.00001 0.00000 0.00509 0.00521 -3.13599 D6 3.12833 0.00020 0.00000 0.02607 0.02605 -3.12881 D7 -0.00626 -0.00003 0.00000 0.01166 0.01172 0.00546 D8 -2.24510 0.00042 0.00000 0.03942 0.03924 -2.20585 D9 0.90350 0.00020 0.00000 0.02501 0.02491 0.92841 D10 -2.07192 0.00069 0.00000 -0.03240 -0.03213 -2.10405 D11 -0.72026 0.00040 0.00000 0.00786 0.00779 -0.71247 D12 1.82329 -0.00039 0.00000 -0.00287 -0.00306 1.82024 D13 0.03636 -0.00049 0.00000 0.00281 0.00280 0.03916 D14 -3.08463 -0.00053 0.00000 -0.00297 -0.00299 -3.08762 D15 -0.04141 0.00070 0.00000 0.00966 0.00970 -0.03171 D16 3.09800 0.00044 0.00000 0.01110 0.01113 3.10913 D17 3.07419 0.00077 0.00000 0.01715 0.01715 3.09134 D18 -0.06959 0.00051 0.00000 0.01859 0.01858 -0.05101 D19 0.02849 -0.00055 0.00000 -0.01734 -0.01738 0.01112 D20 -3.12076 -0.00031 0.00000 -0.00163 -0.00160 -3.12237 D21 -3.11065 -0.00026 0.00000 -0.01895 -0.01897 -3.12963 D22 0.02327 -0.00002 0.00000 -0.00324 -0.00320 0.02007 D23 -0.30093 0.00020 0.00000 -0.02712 -0.02718 -0.32811 D24 1.85078 -0.00126 0.00000 -0.04138 -0.04142 1.80937 D25 -2.42993 -0.00013 0.00000 -0.03561 -0.03563 -2.46555 D26 2.87993 0.00024 0.00000 -0.02629 -0.02634 2.85359 D27 -1.25155 -0.00122 0.00000 -0.04055 -0.04058 -1.29213 D28 0.75093 -0.00009 0.00000 -0.03477 -0.03479 0.71614 D29 0.04075 -0.00064 0.00000 -0.00358 -0.00363 0.03712 D30 -3.09938 -0.00029 0.00000 -0.00676 -0.00679 -3.10618 D31 3.14116 -0.00073 0.00000 -0.00479 -0.00486 3.13631 D32 0.00103 -0.00038 0.00000 -0.00798 -0.00802 -0.00699 D33 0.41640 -0.00027 0.00000 0.03779 0.03775 0.45415 D34 2.57003 -0.00049 0.00000 0.03735 0.03731 2.60734 D35 -1.68801 -0.00045 0.00000 0.04009 0.04010 -1.64791 D36 -1.70668 0.00027 0.00000 0.04964 0.04960 -1.65708 D37 0.44694 0.00005 0.00000 0.04920 0.04917 0.49611 D38 2.47209 0.00009 0.00000 0.05195 0.05196 2.52404 D39 2.54867 0.00037 0.00000 0.04979 0.04974 2.59841 D40 -1.58089 0.00016 0.00000 0.04935 0.04931 -1.53158 D41 0.44425 0.00019 0.00000 0.05210 0.05210 0.49635 D42 -1.72614 0.00099 0.00000 0.21889 0.21895 -1.50719 D43 0.46853 0.00085 0.00000 0.20887 0.20883 0.67735 D44 2.52257 0.00017 0.00000 0.20889 0.20888 2.73145 D45 -0.31409 0.00009 0.00000 -0.02342 -0.02341 -0.33749 D46 2.89705 -0.00020 0.00000 -0.03256 -0.03255 2.86450 D47 -2.45578 -0.00014 0.00000 -0.02926 -0.02926 -2.48503 D48 0.75537 -0.00043 0.00000 -0.03839 -0.03840 0.71697 D49 1.80704 0.00012 0.00000 -0.02550 -0.02552 1.78152 D50 -1.26500 -0.00017 0.00000 -0.03463 -0.03466 -1.29966 D51 0.05300 -0.00021 0.00000 -0.00619 -0.00617 0.04683 D52 -3.09653 -0.00007 0.00000 0.00097 0.00097 -3.09557 D53 3.12081 0.00012 0.00000 0.00376 0.00375 3.12456 D54 -0.02872 0.00026 0.00000 0.01092 0.01089 -0.01784 D55 0.09810 0.00040 0.00000 0.02124 0.02123 0.11933 D56 -3.04489 0.00007 0.00000 0.02430 0.02426 -3.02063 D57 -3.03591 0.00027 0.00000 0.01442 0.01442 -3.02149 D58 0.10428 -0.00006 0.00000 0.01747 0.01744 0.12173 Item Value Threshold Converged? Maximum Force 0.006363 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.604884 0.001800 NO RMS Displacement 0.195493 0.001200 NO Predicted change in Energy=-5.892143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.209119 -1.600924 0.846552 2 8 0 -4.479914 -1.865932 0.296683 3 6 0 -4.453827 -1.443829 -1.047258 4 6 0 -3.078417 -0.940576 -1.355183 5 6 0 -2.341119 -1.024840 -0.228471 6 1 0 -2.808258 -0.586304 -2.350404 7 1 0 -1.300240 -0.740544 -0.045678 8 8 0 -5.490141 -1.539704 -1.677487 9 8 0 -3.050747 -1.869623 2.022426 10 6 0 1.234113 1.910608 1.366678 11 6 0 0.262467 2.282580 0.309133 12 6 0 0.387935 1.476188 -0.973184 13 6 0 0.973722 0.124432 -0.795214 14 6 0 1.696849 -0.210177 0.286518 15 6 0 1.887439 0.737444 1.366833 16 1 0 -0.623995 1.390322 -1.454160 17 1 0 -0.769148 2.159636 0.743450 18 1 0 0.374578 3.373273 0.063271 19 1 0 1.360675 2.641862 2.179334 20 1 0 0.830491 -0.574604 -1.632745 21 1 0 2.163757 -1.200849 0.391958 22 1 0 2.581623 0.456203 2.172273 23 1 0 1.043812 2.034944 -1.698947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409789 0.000000 3 C 2.271672 1.408911 0.000000 4 C 2.302343 2.355662 1.496607 0.000000 5 C 1.496988 2.357471 2.304235 1.349144 0.000000 6 H 3.377969 3.382152 2.267473 1.090394 2.216558 7 H 2.275993 3.390286 3.382733 2.217370 1.094379 8 O 3.402584 2.241501 1.216686 2.505842 3.504436 9 O 1.216536 2.240697 3.401896 3.503161 2.506744 10 C 5.687153 6.932334 7.030790 5.842576 4.893224 11 C 5.236634 6.300832 6.161927 4.931550 4.243431 12 C 5.071376 6.039726 5.654613 4.242908 3.775907 13 C 4.813357 5.907278 5.655197 4.227013 3.553898 14 C 5.129945 6.394845 6.413398 5.102140 4.151395 15 C 5.631480 6.961751 7.127233 5.906340 4.850912 16 H 4.574242 5.341980 4.781798 3.386306 3.206842 17 H 4.483961 5.493140 5.456048 4.398670 3.681931 18 H 6.180538 7.146317 6.910227 5.704777 5.177212 19 H 6.376563 7.614267 7.804627 6.710605 5.739818 20 H 4.849608 5.795742 5.387241 3.935802 3.497686 21 H 5.406895 6.677558 6.776636 5.531784 4.550804 22 H 6.286653 7.666515 7.966998 6.813955 5.673663 23 H 6.147075 7.050598 6.538394 5.095554 4.793990 6 7 8 9 10 6 H 0.000000 7 H 2.758563 0.000000 8 O 2.924771 4.566916 0.000000 9 O 4.563699 2.935327 4.443967 0.000000 10 C 6.032581 3.930179 8.147834 5.751537 0.000000 11 C 4.973226 3.421582 7.186724 5.581536 1.483530 12 C 4.045523 2.936683 6.644052 5.656206 2.525805 13 C 4.150558 2.545759 6.732702 5.302046 2.816382 14 C 5.233624 3.061730 7.568209 5.320414 2.424583 15 C 6.133492 3.786943 8.299516 5.622480 1.342814 16 H 3.079173 2.642294 5.684567 5.348178 3.417659 17 H 4.611951 3.052184 6.467908 4.803791 2.112696 18 H 5.624458 4.443014 7.846178 6.561943 2.139406 19 H 6.951229 4.844772 8.904732 6.311795 1.100527 20 H 3.708863 2.662017 6.394044 5.486470 3.916086 21 H 5.711317 3.521744 7.935967 5.504247 3.390499 22 H 7.112822 4.628215 9.162841 6.095532 2.140107 23 H 4.704655 3.991392 7.447893 6.771977 3.074041 11 12 13 14 15 11 C 0.000000 12 C 1.519982 0.000000 13 C 2.526474 1.483936 0.000000 14 C 2.876074 2.478696 1.343510 0.000000 15 C 2.479256 2.875749 2.425924 1.449617 0.000000 16 H 2.165904 1.123706 2.142286 3.313288 3.832956 17 H 1.126044 2.180086 3.089844 3.450499 3.077124 18 H 1.123667 2.161793 3.413347 3.826141 3.306904 19 H 2.198363 3.499055 3.916009 3.439461 2.136456 20 H 3.501005 2.199233 1.100284 2.137044 3.440360 21 H 3.969388 3.490514 2.140544 1.100251 2.187170 22 H 3.490763 3.968190 3.391371 2.186997 1.099873 23 H 2.168919 1.126550 2.114640 3.067425 3.434271 16 17 18 19 20 16 H 0.000000 17 H 2.332895 0.000000 18 H 2.689208 1.801018 0.000000 19 H 4.325222 2.613513 2.446440 0.000000 20 H 2.451195 3.959951 4.320886 5.015844 0.000000 21 H 4.230116 4.474186 4.922580 4.313477 2.503838 22 H 4.929460 4.021304 4.222349 2.503571 4.313605 23 H 1.804727 3.044285 2.311799 3.938250 2.619089 21 22 23 21 H 0.000000 22 H 2.467784 0.000000 23 H 4.012046 4.454618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.984557 -1.194152 0.025006 2 8 0 -3.304904 -0.729554 0.193349 3 6 0 -3.285047 0.668424 0.019297 4 6 0 -1.887929 1.079249 -0.325838 5 6 0 -1.113003 -0.025073 -0.313546 6 1 0 -1.632651 2.118093 -0.537011 7 1 0 -0.039623 -0.133650 -0.497214 8 8 0 -4.334268 1.261595 0.185455 9 8 0 -1.796948 -2.386792 0.174580 10 6 0 3.577653 -0.509496 0.992871 11 6 0 2.732326 0.657339 1.346113 12 6 0 2.305188 1.507429 0.160682 13 6 0 2.250807 0.779068 -1.131061 14 6 0 2.896027 -0.382377 -1.330451 15 6 0 3.636975 -1.007600 -0.252730 16 1 0 1.303095 1.966461 0.379346 17 1 0 1.825834 0.263491 1.885678 18 1 0 3.279555 1.308732 2.080181 19 1 0 4.128291 -0.971660 1.826155 20 1 0 1.696150 1.277650 -1.940009 21 1 0 2.885932 -0.895196 -2.303830 22 1 0 4.241111 -1.893105 -0.498942 23 1 0 3.030630 2.360323 0.036506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4963980 0.3245556 0.2970137 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.8868609239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998141 -0.060421 -0.004580 0.006599 Ang= -6.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948037960658E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9979 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 0.000761923 -0.000702358 0.000728756 2 8 -0.000221245 0.001260836 0.000123538 3 6 -0.000175385 -0.000070381 -0.000219042 4 6 0.000062815 0.000043229 0.000112262 5 6 -0.000253615 0.000483929 -0.000626272 6 1 -0.000064338 0.000290448 0.000185643 7 1 0.000151894 -0.000210514 -0.000099733 8 8 -0.000090548 -0.000795757 -0.000335544 9 8 -0.000091662 -0.000219128 0.000038379 10 6 -0.000075352 0.000008352 0.000251764 11 6 0.000199836 0.000767888 0.000588789 12 6 0.000131977 -0.000065091 0.000055850 13 6 0.000286231 -0.000034070 0.000055376 14 6 -0.000703289 -0.000071115 -0.000152983 15 6 0.000213210 -0.000013045 -0.000278160 16 1 0.000194965 -0.000151132 0.000454541 17 1 -0.000368645 -0.000613639 -0.000832081 18 1 0.000301710 -0.000024990 -0.000007796 19 1 -0.000006037 0.000051138 0.000011389 20 1 -0.000014088 -0.000040133 0.000095510 21 1 -0.000093314 -0.000022652 0.000024597 22 1 0.000083488 0.000040449 -0.000042692 23 1 -0.000230534 0.000087737 -0.000132089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260836 RMS 0.000351859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901162 RMS 0.000245972 Search for a saddle point. Step number 35 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 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 --- -0.45362 0.00229 0.01242 0.01410 0.02163 Eigenvalues --- 0.02459 0.02612 0.02953 0.03214 0.03754 Eigenvalues --- 0.03934 0.04217 0.04377 0.05009 0.05667 Eigenvalues --- 0.06176 0.06873 0.08025 0.09311 0.10164 Eigenvalues --- 0.10845 0.11146 0.11563 0.12417 0.12800 Eigenvalues --- 0.14938 0.15475 0.15780 0.17024 0.19153 Eigenvalues --- 0.21942 0.22449 0.27085 0.29590 0.30132 Eigenvalues --- 0.31098 0.32564 0.33107 0.33712 0.34846 Eigenvalues --- 0.35213 0.35735 0.36426 0.36616 0.37058 Eigenvalues --- 0.37710 0.38794 0.40061 0.43936 0.44240 Eigenvalues --- 0.45769 0.48936 0.52602 0.55562 0.67731 Eigenvalues --- 0.75266 0.78983 0.80970 0.99043 1.19383 Eigenvalues --- 1.40124 4.69055 6.73750 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.50022 -0.43314 -0.40028 -0.31852 0.24166 A3 D9 A6 A4 R4 1 -0.20530 0.18730 0.13551 0.12419 -0.12098 RFO step: Lambda0=7.858905753D-07 Lambda=-2.64935729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01007343 RMS(Int)= 0.00002344 Iteration 2 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66412 0.00023 0.00000 -0.00005 -0.00005 2.66406 R2 2.82890 0.00050 0.00000 0.00036 0.00036 2.82926 R3 2.29892 0.00007 0.00000 0.00005 0.00005 2.29897 R4 8.47346 -0.00011 0.00000 -0.00764 -0.00764 8.46582 R5 2.66246 0.00006 0.00000 -0.00010 -0.00010 2.66236 R6 2.82818 0.00017 0.00000 -0.00013 -0.00013 2.82805 R7 2.29920 0.00031 0.00000 0.00000 0.00000 2.29920 R8 2.54951 0.00009 0.00000 -0.00016 -0.00016 2.54935 R9 2.06055 -0.00009 0.00000 -0.00001 -0.00001 2.06053 R10 2.06808 0.00007 0.00000 0.00003 0.00003 2.06811 R11 2.80347 0.00002 0.00000 -0.00011 -0.00011 2.80336 R12 2.53755 0.00015 0.00000 -0.00034 -0.00034 2.53721 R13 2.07969 0.00004 0.00000 -0.00003 -0.00003 2.07967 R14 2.87235 -0.00020 0.00000 0.00056 0.00056 2.87291 R15 2.12791 -0.00003 0.00000 0.00012 0.00012 2.12803 R16 2.12342 0.00001 0.00000 -0.00019 -0.00019 2.12324 R17 2.80423 -0.00013 0.00000 0.00014 0.00014 2.80437 R18 2.12350 -0.00036 0.00000 -0.00057 -0.00057 2.12293 R19 2.12887 -0.00001 0.00000 -0.00024 -0.00024 2.12863 R20 2.53887 -0.00050 0.00000 -0.00029 -0.00029 2.53858 R21 2.07923 -0.00005 0.00000 -0.00004 -0.00004 2.07920 R22 2.73938 0.00008 0.00000 0.00024 0.00024 2.73962 R23 2.07917 -0.00002 0.00000 0.00002 0.00002 2.07919 R24 2.07846 0.00001 0.00000 0.00005 0.00005 2.07851 A1 1.89116 -0.00040 0.00000 -0.00023 -0.00023 1.89093 A2 2.04073 0.00001 0.00000 -0.00089 -0.00090 2.03984 A3 2.26424 -0.00004 0.00000 -0.00056 -0.00056 2.26368 A4 2.35130 0.00039 0.00000 0.00112 0.00112 2.35242 A5 0.85691 0.00015 0.00000 0.00155 0.00155 0.85846 A6 1.70785 0.00007 0.00000 -0.00046 -0.00046 1.70739 A7 1.87449 0.00046 0.00000 0.00039 0.00039 1.87487 A8 1.89022 -0.00030 0.00000 -0.00024 -0.00024 1.88998 A9 2.04286 0.00006 0.00000 0.00004 0.00004 2.04289 A10 2.34998 0.00024 0.00000 0.00024 0.00024 2.35022 A11 1.88537 0.00021 0.00000 0.00034 0.00034 1.88570 A12 2.12321 -0.00005 0.00000 -0.00003 -0.00003 2.12318 A13 2.27461 -0.00016 0.00000 -0.00031 -0.00031 2.27430 A14 1.88272 0.00004 0.00000 -0.00011 -0.00012 1.88260 A15 2.13118 0.00002 0.00000 0.00220 0.00220 2.13337 A16 2.26926 -0.00007 0.00000 -0.00207 -0.00207 2.26719 A17 2.13862 -0.00029 0.00000 -0.00014 -0.00014 2.13848 A18 2.02096 0.00012 0.00000 -0.00006 -0.00006 2.02090 A19 2.12289 0.00017 0.00000 0.00021 0.00021 2.12310 A20 1.99798 0.00009 0.00000 -0.00068 -0.00068 1.99730 A21 1.87308 0.00041 0.00000 0.00186 0.00186 1.87495 A22 1.91135 -0.00013 0.00000 -0.00021 -0.00021 1.91113 A23 1.92100 -0.00090 0.00000 -0.00237 -0.00237 1.91863 A24 1.89878 0.00015 0.00000 0.00133 0.00133 1.90011 A25 1.85644 0.00041 0.00000 0.00011 0.00011 1.85655 A26 1.99839 0.00009 0.00000 -0.00013 -0.00014 1.99825 A27 1.90425 -0.00018 0.00000 -0.00051 -0.00052 1.90373 A28 1.90543 0.00005 0.00000 0.00046 0.00046 1.90589 A29 1.91475 -0.00012 0.00000 -0.00143 -0.00143 1.91333 A30 1.87470 0.00012 0.00000 0.00017 0.00018 1.87488 A31 1.86130 0.00005 0.00000 0.00160 0.00160 1.86291 A32 2.13638 -0.00006 0.00000 -0.00027 -0.00027 2.13611 A33 2.02201 0.00010 0.00000 0.00085 0.00085 2.02285 A34 2.12318 -0.00003 0.00000 -0.00057 -0.00057 2.12261 A35 2.10365 0.00009 0.00000 -0.00013 -0.00013 2.10352 A36 2.12918 -0.00006 0.00000 0.00011 0.00011 2.12929 A37 2.05035 -0.00002 0.00000 0.00002 0.00002 2.05038 A38 2.10257 0.00006 0.00000 0.00015 0.00015 2.10272 A39 2.13006 -0.00003 0.00000 0.00014 0.00014 2.13019 A40 2.05056 -0.00003 0.00000 -0.00030 -0.00030 2.05026 A41 2.21300 -0.00086 0.00000 0.00151 0.00151 2.21451 D1 -0.03256 0.00034 0.00000 0.00309 0.00309 -0.02947 D2 3.10914 0.00031 0.00000 0.00220 0.00220 3.11134 D3 0.86785 0.00022 0.00000 0.00509 0.00509 0.87294 D4 0.01293 -0.00006 0.00000 -0.00144 -0.00144 0.01149 D5 -3.13599 0.00006 0.00000 0.00024 0.00024 -3.13575 D6 -3.12881 -0.00002 0.00000 -0.00031 -0.00031 -3.12912 D7 0.00546 0.00009 0.00000 0.00136 0.00137 0.00682 D8 -2.20585 -0.00030 0.00000 -0.00050 -0.00050 -2.20636 D9 0.92841 -0.00019 0.00000 0.00118 0.00118 0.92959 D10 -2.10405 -0.00006 0.00000 -0.00133 -0.00133 -2.10538 D11 -0.71247 -0.00053 0.00000 0.00043 0.00042 -0.71205 D12 1.82024 -0.00012 0.00000 0.00134 0.00134 1.82158 D13 0.03916 -0.00048 0.00000 -0.00353 -0.00353 0.03562 D14 -3.08762 -0.00056 0.00000 -0.00552 -0.00552 -3.09314 D15 -0.03171 0.00047 0.00000 0.00269 0.00269 -0.02902 D16 3.10913 0.00022 0.00000 0.00313 0.00313 3.11226 D17 3.09134 0.00056 0.00000 0.00518 0.00518 3.09652 D18 -0.05101 0.00031 0.00000 0.00561 0.00561 -0.04540 D19 0.01112 -0.00024 0.00000 -0.00074 -0.00074 0.01038 D20 -3.12237 -0.00037 0.00000 -0.00262 -0.00262 -3.12499 D21 -3.12963 0.00004 0.00000 -0.00123 -0.00123 -3.13086 D22 0.02007 -0.00009 0.00000 -0.00311 -0.00311 0.01696 D23 -0.32811 0.00015 0.00000 -0.00260 -0.00260 -0.33071 D24 1.80937 -0.00064 0.00000 -0.00471 -0.00471 1.80465 D25 -2.46555 -0.00001 0.00000 -0.00369 -0.00369 -2.46925 D26 2.85359 0.00017 0.00000 -0.00306 -0.00305 2.85053 D27 -1.29213 -0.00062 0.00000 -0.00517 -0.00517 -1.29730 D28 0.71614 0.00002 0.00000 -0.00415 -0.00415 0.71199 D29 0.03712 -0.00027 0.00000 0.00039 0.00039 0.03751 D30 -3.10618 -0.00006 0.00000 -0.00126 -0.00126 -3.10744 D31 3.13631 -0.00030 0.00000 0.00086 0.00086 3.13717 D32 -0.00699 -0.00009 0.00000 -0.00078 -0.00078 -0.00777 D33 0.45415 0.00008 0.00000 0.00293 0.00293 0.45708 D34 2.60734 -0.00015 0.00000 0.00057 0.00057 2.60791 D35 -1.64791 -0.00017 0.00000 0.00246 0.00246 -1.64545 D36 -1.65708 0.00017 0.00000 0.00276 0.00275 -1.65433 D37 0.49611 -0.00006 0.00000 0.00039 0.00039 0.49650 D38 2.52404 -0.00008 0.00000 0.00228 0.00228 2.52632 D39 2.59841 0.00009 0.00000 0.00319 0.00319 2.60160 D40 -1.53158 -0.00014 0.00000 0.00082 0.00082 -1.53076 D41 0.49635 -0.00016 0.00000 0.00271 0.00271 0.49906 D42 -1.50719 0.00012 0.00000 0.01072 0.01072 -1.49647 D43 0.67735 -0.00007 0.00000 0.00961 0.00960 0.68696 D44 2.73145 -0.00013 0.00000 0.01000 0.01000 2.74145 D45 -0.33749 -0.00008 0.00000 -0.00119 -0.00119 -0.33869 D46 2.86450 -0.00017 0.00000 -0.00140 -0.00140 2.86311 D47 -2.48503 0.00019 0.00000 0.00069 0.00069 -2.48435 D48 0.71697 0.00010 0.00000 0.00048 0.00048 0.71745 D49 1.78152 0.00013 0.00000 -0.00057 -0.00057 1.78096 D50 -1.29966 0.00004 0.00000 -0.00077 -0.00077 -1.30043 D51 0.04683 -0.00006 0.00000 -0.00117 -0.00117 0.04566 D52 -3.09557 -0.00004 0.00000 -0.00153 -0.00153 -3.09709 D53 3.12456 0.00003 0.00000 -0.00091 -0.00091 3.12365 D54 -0.01784 0.00006 0.00000 -0.00126 -0.00126 -0.01910 D55 0.11933 0.00023 0.00000 0.00170 0.00170 0.12103 D56 -3.02063 0.00002 0.00000 0.00327 0.00327 -3.01736 D57 -3.02149 0.00020 0.00000 0.00203 0.00203 -3.01946 D58 0.12173 0.00000 0.00000 0.00361 0.00361 0.12534 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.036754 0.001800 NO RMS Displacement 0.010072 0.001200 NO Predicted change in Energy=-1.286444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207597 -1.593300 0.852660 2 8 0 -4.476816 -1.860016 0.300054 3 6 0 -4.444960 -1.449625 -1.047331 4 6 0 -3.068658 -0.947584 -1.352902 5 6 0 -2.335471 -1.024328 -0.223078 6 1 0 -2.794884 -0.598956 -2.349120 7 1 0 -1.294564 -0.739611 -0.040995 8 8 0 -5.477644 -1.554160 -1.682122 9 8 0 -3.054805 -1.854885 2.030899 10 6 0 1.232795 1.906522 1.367089 11 6 0 0.263375 2.286342 0.310369 12 6 0 0.387846 1.484194 -0.975051 13 6 0 0.965372 0.128343 -0.800636 14 6 0 1.684452 -0.213821 0.281239 15 6 0 1.879612 0.729965 1.364265 16 1 0 -0.623601 1.404306 -1.457368 17 1 0 -0.769965 2.163710 0.740815 18 1 0 0.378929 3.377834 0.070166 19 1 0 1.363455 2.635286 2.181312 20 1 0 0.819819 -0.567704 -1.640228 21 1 0 2.144308 -1.207958 0.385133 22 1 0 2.573094 0.443200 2.168394 23 1 0 1.048446 2.041831 -1.697186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409762 0.000000 3 C 2.271932 1.408858 0.000000 4 C 2.302338 2.355357 1.496538 0.000000 5 C 1.497179 2.357414 2.304391 1.349058 0.000000 6 H 3.377936 3.381907 2.267388 1.090387 2.216316 7 H 2.277520 3.390922 3.382577 2.216250 1.094397 8 O 3.402906 2.241479 1.216685 2.505899 3.504680 9 O 1.216561 2.240082 3.401803 3.503356 2.507525 10 C 5.677189 6.922791 7.023536 5.834962 4.883752 11 C 5.233865 6.297762 6.161917 4.932261 4.242534 12 C 5.073333 6.039418 5.654073 4.243082 3.778174 13 C 4.807402 5.897669 5.641147 4.211416 3.543697 14 C 5.114844 6.377424 6.392340 5.079458 4.131711 15 C 5.615959 6.945842 7.111021 5.889189 4.833645 16 H 4.582456 5.347111 4.787050 3.394202 3.217489 17 H 4.479920 5.488660 5.455204 4.398613 3.680147 18 H 6.179615 7.146061 6.915423 5.711412 5.180057 19 H 6.367163 7.606289 7.800533 6.706061 5.732008 20 H 4.846279 5.786978 5.370960 3.917540 3.488936 21 H 5.386089 6.653698 6.747504 5.501234 4.524606 22 H 6.268562 7.648315 7.948380 6.794349 5.653917 23 H 6.150593 7.052794 6.541414 5.099577 4.798460 6 7 8 9 10 6 H 0.000000 7 H 2.756481 0.000000 8 O 2.924808 4.566722 0.000000 9 O 4.563934 2.938542 4.443772 0.000000 10 C 6.025764 3.920748 8.142727 5.742155 0.000000 11 C 4.975015 3.421552 7.188795 5.578558 1.483474 12 C 4.044422 2.940795 6.643457 5.660127 2.525455 13 C 4.131137 2.537265 6.717164 5.302133 2.816463 14 C 5.208798 3.042175 7.546318 5.311776 2.424647 15 C 6.116059 3.769589 8.284136 5.610198 1.342633 16 H 3.085896 2.655689 5.689005 5.357340 3.417014 17 H 4.613060 3.052163 6.469577 4.799367 2.114099 18 H 5.633906 4.445929 7.854587 6.558686 2.139125 19 H 6.948159 4.836697 8.903831 6.301213 1.100513 20 H 3.683691 2.656636 6.374393 5.490603 3.916158 21 H 5.678260 3.496681 7.904907 5.491615 3.390439 22 H 7.092898 4.608602 9.144960 6.080571 2.140047 23 H 4.708499 3.996134 7.451257 6.776407 3.072796 11 12 13 14 15 11 C 0.000000 12 C 1.520276 0.000000 13 C 2.526675 1.484011 0.000000 14 C 2.875955 2.478449 1.343356 0.000000 15 C 2.478956 2.875174 2.425815 1.449746 0.000000 16 H 2.165550 1.123404 2.141078 3.311827 3.831765 17 H 1.126105 2.178638 3.087099 3.447901 3.076454 18 H 1.123568 2.162968 3.414879 3.827391 3.307257 19 H 2.198263 3.498493 3.916024 3.439582 2.136406 20 H 3.501433 2.199851 1.100265 2.136554 3.440070 21 H 3.969083 3.490407 2.140476 1.100259 2.187306 22 H 3.490591 3.967395 3.391024 2.186941 1.099898 23 H 2.169424 1.126424 2.114743 3.067024 3.432828 16 17 18 19 20 16 H 0.000000 17 H 2.330262 0.000000 18 H 2.689468 1.801062 0.000000 19 H 4.324776 2.617039 2.444914 0.000000 20 H 2.450657 3.956943 4.322857 5.015860 0.000000 21 H 4.228481 4.470753 4.923947 4.313527 2.503255 22 H 4.928360 4.021713 4.222440 2.503725 4.312945 23 H 1.805462 3.043899 2.314452 3.936262 2.620150 21 22 23 21 H 0.000000 22 H 2.467833 0.000000 23 H 4.012243 4.452289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.980964 -1.194572 0.024423 2 8 0 -3.300372 -0.728348 0.195379 3 6 0 -3.279851 0.669442 0.020330 4 6 0 -1.882141 1.079197 -0.323375 5 6 0 -1.108209 -0.025734 -0.312713 6 1 0 -1.625483 2.118165 -0.532226 7 1 0 -0.035054 -0.132966 -0.498575 8 8 0 -4.329529 1.262858 0.182682 9 8 0 -1.795861 -2.387832 0.172371 10 6 0 3.574604 -0.523429 0.981347 11 6 0 2.736489 0.643274 1.351566 12 6 0 2.309370 1.508845 0.177004 13 6 0 2.243046 0.794117 -1.121862 14 6 0 2.879900 -0.369046 -1.336511 15 6 0 3.624220 -1.008778 -0.269508 16 1 0 1.310913 1.970481 0.405066 17 1 0 1.828305 0.249352 1.888354 18 1 0 3.289479 1.282498 2.091836 19 1 0 4.128507 -0.996144 1.806489 20 1 0 1.686914 1.303600 -1.922941 21 1 0 2.860101 -0.872775 -2.314486 22 1 0 4.223878 -1.893589 -0.528920 23 1 0 3.039743 2.358059 0.057755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949240 0.3255530 0.2977897 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.0315113985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003270 -0.000396 0.000313 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948258282330E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9979 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 0.000781668 -0.000489780 0.000731969 2 8 -0.000299413 0.001120747 0.000049448 3 6 -0.000120858 -0.000140814 -0.000193121 4 6 -0.000068392 0.000117576 -0.000046449 5 6 -0.000243984 0.000273858 -0.000562562 6 1 -0.000059766 0.000258696 0.000154921 7 1 0.000109410 -0.000194690 0.000125790 8 8 -0.000114211 -0.000700401 -0.000306657 9 8 0.000052341 -0.000182378 -0.000035466 10 6 -0.000252939 0.000204639 0.000306837 11 6 0.000101258 0.000529917 0.000346103 12 6 0.000241394 -0.000087002 0.000200345 13 6 0.000308865 0.000022568 -0.000009915 14 6 -0.000625018 -0.000089248 0.000123943 15 6 0.000429759 -0.000249677 -0.000327277 16 1 0.000061433 -0.000029394 0.000271204 17 1 -0.000254868 -0.000533450 -0.000631703 18 1 0.000309080 -0.000044402 -0.000118611 19 1 -0.000005199 0.000040866 0.000043443 20 1 -0.000060547 0.000017296 0.000037514 21 1 -0.000053862 0.000000788 0.000017219 22 1 0.000038245 0.000029379 -0.000016691 23 1 -0.000274399 0.000124905 -0.000160285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120747 RMS 0.000312168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644605 RMS 0.000206538 Search for a saddle point. Step number 36 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 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 --- -0.45403 0.00323 0.01240 0.01365 0.02148 Eigenvalues --- 0.02452 0.02617 0.02969 0.03122 0.03653 Eigenvalues --- 0.03878 0.04238 0.04371 0.04908 0.05659 Eigenvalues --- 0.06154 0.06386 0.07917 0.09301 0.10159 Eigenvalues --- 0.10844 0.11139 0.11561 0.12423 0.12805 Eigenvalues --- 0.14902 0.15447 0.15770 0.16881 0.19138 Eigenvalues --- 0.21901 0.22432 0.26671 0.29330 0.30008 Eigenvalues --- 0.30649 0.32310 0.33003 0.33724 0.34744 Eigenvalues --- 0.35200 0.35734 0.36429 0.36611 0.37058 Eigenvalues --- 0.37585 0.38783 0.40063 0.43885 0.44251 Eigenvalues --- 0.45747 0.48669 0.52587 0.55467 0.67738 Eigenvalues --- 0.75270 0.78600 0.80949 0.98967 1.19272 Eigenvalues --- 1.40113 4.69119 6.73713 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.50242 0.43182 0.40018 0.31636 -0.24128 A3 D9 A6 R4 A4 1 0.20663 -0.18898 -0.13464 0.13325 -0.12575 RFO step: Lambda0=7.800048756D-07 Lambda=-1.19137266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06750071 RMS(Int)= 0.00100574 Iteration 2 RMS(Cart)= 0.00190248 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00002113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66406 0.00033 0.00000 0.00115 0.00115 2.66521 R2 2.82926 0.00025 0.00000 0.00089 0.00090 2.83016 R3 2.29897 0.00001 0.00000 -0.00021 -0.00021 2.29876 R4 8.46582 -0.00007 0.00000 -0.05659 -0.05659 8.40923 R5 2.66236 0.00008 0.00000 0.00010 0.00009 2.66245 R6 2.82805 0.00017 0.00000 -0.00010 -0.00010 2.82795 R7 2.29920 0.00032 0.00000 0.00015 0.00015 2.29935 R8 2.54935 0.00026 0.00000 -0.00014 -0.00013 2.54922 R9 2.06053 -0.00007 0.00000 -0.00033 -0.00033 2.06021 R10 2.06811 0.00007 0.00000 0.00087 0.00087 2.06898 R11 2.80336 0.00009 0.00000 0.00000 0.00000 2.80335 R12 2.53721 0.00036 0.00000 0.00163 0.00163 2.53884 R13 2.07967 0.00006 0.00000 0.00004 0.00004 2.07971 R14 2.87291 -0.00030 0.00000 0.00130 0.00130 2.87421 R15 2.12803 -0.00002 0.00000 -0.00015 -0.00015 2.12788 R16 2.12324 0.00001 0.00000 -0.00091 -0.00091 2.12233 R17 2.80437 -0.00009 0.00000 -0.00009 -0.00009 2.80429 R18 2.12293 -0.00017 0.00000 0.00146 0.00146 2.12439 R19 2.12863 0.00000 0.00000 -0.00094 -0.00094 2.12769 R20 2.53858 -0.00023 0.00000 -0.00008 -0.00008 2.53850 R21 2.07920 -0.00003 0.00000 0.00003 0.00003 2.07923 R22 2.73962 -0.00002 0.00000 -0.00066 -0.00066 2.73897 R23 2.07919 -0.00002 0.00000 0.00012 0.00012 2.07931 R24 2.07851 0.00000 0.00000 -0.00004 -0.00004 2.07846 A1 1.89093 -0.00036 0.00000 -0.00105 -0.00106 1.88987 A2 2.03984 0.00010 0.00000 -0.00067 -0.00067 2.03916 A3 2.26368 -0.00001 0.00000 -0.00488 -0.00495 2.25873 A4 2.35242 0.00026 0.00000 0.00172 0.00173 2.35415 A5 0.85846 0.00014 0.00000 0.00957 0.00962 0.86808 A6 1.70739 -0.00002 0.00000 -0.00439 -0.00441 1.70298 A7 1.87487 0.00042 0.00000 0.00088 0.00076 1.87563 A8 1.88998 -0.00027 0.00000 0.00020 0.00011 1.89009 A9 2.04289 0.00005 0.00000 -0.00061 -0.00058 2.04231 A10 2.35022 0.00022 0.00000 0.00053 0.00056 2.35077 A11 1.88570 0.00013 0.00000 0.00019 0.00013 1.88584 A12 2.12318 -0.00002 0.00000 0.00153 0.00156 2.12474 A13 2.27430 -0.00011 0.00000 -0.00172 -0.00169 2.27261 A14 1.88260 0.00009 0.00000 0.00073 0.00067 1.88328 A15 2.13337 -0.00022 0.00000 -0.00496 -0.00493 2.12844 A16 2.26719 0.00013 0.00000 0.00420 0.00422 2.27141 A17 2.13848 -0.00027 0.00000 -0.00192 -0.00195 2.13653 A18 2.02090 0.00013 0.00000 0.00334 0.00335 2.02425 A19 2.12310 0.00014 0.00000 -0.00117 -0.00116 2.12194 A20 1.99730 0.00017 0.00000 -0.00133 -0.00135 1.99595 A21 1.87495 0.00019 0.00000 0.00457 0.00455 1.87949 A22 1.91113 -0.00009 0.00000 0.00058 0.00057 1.91170 A23 1.91863 -0.00064 0.00000 -0.01119 -0.01117 1.90746 A24 1.90011 0.00000 0.00000 0.00086 0.00088 1.90098 A25 1.85655 0.00039 0.00000 0.00718 0.00717 1.86372 A26 1.99825 0.00002 0.00000 -0.00207 -0.00210 1.99615 A27 1.90373 -0.00015 0.00000 -0.00389 -0.00390 1.89983 A28 1.90589 0.00003 0.00000 0.00286 0.00286 1.90875 A29 1.91333 -0.00004 0.00000 -0.00247 -0.00248 1.91084 A30 1.87488 0.00017 0.00000 0.00550 0.00550 1.88038 A31 1.86291 -0.00002 0.00000 0.00042 0.00042 1.86333 A32 2.13611 0.00001 0.00000 0.00009 0.00006 2.13617 A33 2.02285 -0.00003 0.00000 -0.00111 -0.00111 2.02174 A34 2.12261 0.00003 0.00000 0.00143 0.00143 2.12404 A35 2.10352 0.00007 0.00000 -0.00055 -0.00057 2.10294 A36 2.12929 -0.00004 0.00000 0.00056 0.00056 2.12986 A37 2.05038 -0.00003 0.00000 0.00000 0.00001 2.05038 A38 2.10272 -0.00001 0.00000 0.00002 0.00000 2.10273 A39 2.13019 0.00000 0.00000 -0.00261 -0.00260 2.12759 A40 2.05026 0.00002 0.00000 0.00259 0.00260 2.05286 A41 2.21451 -0.00062 0.00000 0.01502 0.01502 2.22953 D1 -0.02947 0.00030 0.00000 0.01826 0.01826 -0.01121 D2 3.11134 0.00030 0.00000 0.01583 0.01584 3.12718 D3 0.87294 0.00020 0.00000 0.03120 0.03119 0.90413 D4 0.01149 -0.00002 0.00000 -0.00435 -0.00435 0.00714 D5 -3.13575 0.00005 0.00000 -0.00933 -0.00931 3.13813 D6 -3.12912 -0.00002 0.00000 -0.00129 -0.00130 -3.13042 D7 0.00682 0.00005 0.00000 -0.00626 -0.00625 0.00057 D8 -2.20636 -0.00027 0.00000 0.00358 0.00357 -2.20279 D9 0.92959 -0.00020 0.00000 -0.00139 -0.00139 0.92820 D10 -2.10538 -0.00006 0.00000 -0.00615 -0.00611 -2.11148 D11 -0.71205 -0.00050 0.00000 0.00666 0.00663 -0.70542 D12 1.82158 -0.00019 0.00000 0.00570 0.00569 1.82727 D13 0.03562 -0.00044 0.00000 -0.02456 -0.02457 0.01105 D14 -3.09314 -0.00049 0.00000 -0.03218 -0.03218 -3.12532 D15 -0.02902 0.00045 0.00000 0.02231 0.02231 -0.00670 D16 3.11226 0.00021 0.00000 0.02528 0.02528 3.13754 D17 3.09652 0.00050 0.00000 0.03184 0.03184 3.12835 D18 -0.04540 0.00026 0.00000 0.03480 0.03481 -0.01059 D19 0.01038 -0.00025 0.00000 -0.01064 -0.01064 -0.00027 D20 -3.12499 -0.00033 0.00000 -0.00512 -0.00510 -3.13009 D21 -3.13086 0.00002 0.00000 -0.01395 -0.01395 3.13838 D22 0.01696 -0.00006 0.00000 -0.00842 -0.00841 0.00856 D23 -0.33071 0.00011 0.00000 -0.01197 -0.01196 -0.34267 D24 1.80465 -0.00047 0.00000 -0.02381 -0.02381 1.78084 D25 -2.46925 0.00005 0.00000 -0.01259 -0.01258 -2.48183 D26 2.85053 0.00011 0.00000 -0.01908 -0.01908 2.83145 D27 -1.29730 -0.00047 0.00000 -0.03092 -0.03093 -1.32823 D28 0.71199 0.00006 0.00000 -0.01970 -0.01970 0.69229 D29 0.03751 -0.00024 0.00000 -0.00112 -0.00112 0.03639 D30 -3.10744 -0.00004 0.00000 -0.00100 -0.00100 -3.10844 D31 3.13717 -0.00025 0.00000 0.00650 0.00649 -3.13953 D32 -0.00777 -0.00005 0.00000 0.00662 0.00661 -0.00116 D33 0.45708 0.00006 0.00000 0.01373 0.01374 0.47082 D34 2.60791 -0.00009 0.00000 0.00602 0.00604 2.61395 D35 -1.64545 -0.00019 0.00000 0.00594 0.00595 -1.63950 D36 -1.65433 0.00019 0.00000 0.01708 0.01706 -1.63727 D37 0.49650 0.00003 0.00000 0.00936 0.00936 0.50586 D38 2.52632 -0.00006 0.00000 0.00928 0.00928 2.53560 D39 2.60160 0.00007 0.00000 0.01421 0.01420 2.61579 D40 -1.53076 -0.00008 0.00000 0.00649 0.00649 -1.52426 D41 0.49906 -0.00018 0.00000 0.00641 0.00641 0.50547 D42 -1.49647 0.00006 0.00000 0.07244 0.07247 -1.42400 D43 0.68696 -0.00002 0.00000 0.06669 0.06669 0.75364 D44 2.74145 -0.00013 0.00000 0.06591 0.06588 2.80733 D45 -0.33869 -0.00003 0.00000 -0.00321 -0.00320 -0.34189 D46 2.86311 -0.00014 0.00000 -0.01087 -0.01086 2.85224 D47 -2.48435 0.00018 0.00000 0.00531 0.00531 -2.47904 D48 0.71745 0.00008 0.00000 -0.00235 -0.00235 0.71510 D49 1.78096 0.00014 0.00000 0.00310 0.00310 1.78405 D50 -1.30043 0.00004 0.00000 -0.00457 -0.00456 -1.30500 D51 0.04566 -0.00009 0.00000 -0.01011 -0.01011 0.03555 D52 -3.09709 -0.00004 0.00000 -0.00627 -0.00627 -3.10337 D53 3.12365 0.00002 0.00000 -0.00211 -0.00210 3.12156 D54 -0.01910 0.00007 0.00000 0.00173 0.00174 -0.01736 D55 0.12103 0.00020 0.00000 0.01288 0.01288 0.13391 D56 -3.01736 0.00002 0.00000 0.01278 0.01277 -3.00459 D57 -3.01946 0.00016 0.00000 0.00921 0.00922 -3.01024 D58 0.12534 -0.00003 0.00000 0.00911 0.00911 0.13444 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.214008 0.001800 NO RMS Displacement 0.067866 0.001200 NO Predicted change in Energy=-6.099404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.205131 -1.542020 0.896174 2 8 0 -4.463684 -1.818720 0.322922 3 6 0 -4.387511 -1.487760 -1.044441 4 6 0 -3.004130 -0.994811 -1.332070 5 6 0 -2.301278 -1.026740 -0.181093 6 1 0 -2.703451 -0.680986 -2.331907 7 1 0 -1.264726 -0.738039 0.021212 8 8 0 -5.395283 -1.644538 -1.708019 9 8 0 -3.086041 -1.753993 2.088078 10 6 0 1.213937 1.873625 1.371464 11 6 0 0.267817 2.305558 0.313647 12 6 0 0.395105 1.538130 -0.993328 13 6 0 0.924807 0.159875 -0.845067 14 6 0 1.610549 -0.234644 0.240569 15 6 0 1.824663 0.677224 1.346647 16 1 0 -0.611519 1.501271 -1.492453 17 1 0 -0.776134 2.182255 0.717249 18 1 0 0.408802 3.400641 0.108113 19 1 0 1.364994 2.580688 2.201176 20 1 0 0.766493 -0.509637 -1.703734 21 1 0 2.031060 -1.247594 0.328968 22 1 0 2.501076 0.353111 2.151099 23 1 0 1.082122 2.096691 -1.688828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410368 0.000000 3 C 2.273093 1.408907 0.000000 4 C 2.303240 2.355445 1.496487 0.000000 5 C 1.497654 2.357385 2.304404 1.348989 0.000000 6 H 3.378398 3.382452 2.268152 1.090215 2.215241 7 H 2.275328 3.390020 3.383709 2.218746 1.094859 8 O 3.404276 2.241191 1.216766 2.506211 3.505146 9 O 1.216449 2.240059 3.402555 3.504351 2.508761 10 C 5.605417 6.853338 6.965036 5.773137 4.814487 11 C 5.215799 6.276691 6.156764 4.930158 4.236653 12 C 5.100906 6.050519 5.659685 4.252685 3.809037 13 C 4.794242 5.857890 5.565535 4.123957 3.500934 14 C 5.032875 6.277929 6.260853 4.934199 4.013428 15 C 5.516049 6.842591 6.999683 5.769616 4.718142 16 H 4.657680 5.399731 4.836645 3.461320 3.311463 17 H 4.449973 5.455393 5.441930 4.388328 3.664796 18 H 6.173447 7.143458 6.944743 5.748237 5.199026 19 H 6.291725 7.540300 7.757423 6.660125 5.668359 20 H 4.857894 5.759842 5.287263 3.819833 3.463675 21 H 5.275045 6.519810 6.568256 5.308115 4.367847 22 H 6.142243 7.521101 7.813636 6.652567 5.514137 23 H 6.188941 7.080505 6.571181 5.136353 4.845253 6 7 8 9 10 6 H 0.000000 7 H 2.758687 0.000000 8 O 2.926368 4.568751 0.000000 9 O 4.564426 2.936202 4.444652 0.000000 10 C 5.965478 3.845483 8.095831 5.671239 0.000000 11 C 4.974619 3.420188 7.194518 5.556700 1.483471 12 C 4.039469 2.994206 6.645957 5.696622 2.524933 13 C 4.010236 2.520068 6.629037 5.324765 2.816655 14 C 5.042564 2.927239 7.407191 5.270642 2.425083 15 C 5.990017 3.647474 8.176135 5.529515 1.343495 16 H 3.137372 2.780714 5.729483 5.435089 3.416572 17 H 4.605437 3.041595 6.470147 4.765384 2.117459 18 H 5.683264 4.465077 7.901871 6.534863 2.139176 19 H 6.909385 4.762522 8.878947 6.214013 1.100535 20 H 3.530506 2.674594 6.265421 5.546915 3.916247 21 H 5.460485 3.349114 7.710866 5.434669 3.390648 22 H 6.946495 4.461870 9.013095 5.971577 2.139280 23 H 4.739156 4.058032 7.480237 6.816624 3.071241 11 12 13 14 15 11 C 0.000000 12 C 1.520965 0.000000 13 C 2.525512 1.483965 0.000000 14 C 2.874179 2.478414 1.343315 0.000000 15 C 2.478373 2.874070 2.425078 1.449399 0.000000 16 H 2.163818 1.124178 2.139801 3.309737 3.830735 17 H 1.126025 2.170892 3.069862 3.429997 3.070082 18 H 1.123088 2.163864 3.417217 3.831062 3.309929 19 H 2.200514 3.497495 3.915827 3.439531 2.136514 20 H 3.499119 2.199080 1.100281 2.137373 3.439940 21 H 3.966630 3.490712 2.140823 1.100322 2.187051 22 H 3.489373 3.965704 3.391014 2.188291 1.099876 23 H 2.171779 1.125924 2.118475 3.071959 3.432253 16 17 18 19 20 16 H 0.000000 17 H 2.318108 0.000000 18 H 2.685232 1.805432 0.000000 19 H 4.326043 2.635378 2.442855 0.000000 20 H 2.446898 3.935370 4.324466 5.015639 0.000000 21 H 4.225761 4.449152 4.928142 4.313299 2.505112 22 H 4.927676 4.017685 4.223605 2.501058 4.314261 23 H 1.805965 3.041323 2.320052 3.930191 2.625413 21 22 23 21 H 0.000000 22 H 2.470492 0.000000 23 H 4.019480 4.449555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.964239 -1.198683 0.018541 2 8 0 -3.276449 -0.717411 0.207273 3 6 0 -3.244819 0.679354 0.025438 4 6 0 -1.841372 1.078050 -0.307503 5 6 0 -1.080351 -0.035770 -0.312132 6 1 0 -1.569809 2.116832 -0.496588 7 1 0 -0.008650 -0.157619 -0.500088 8 8 0 -4.293958 1.279091 0.167362 9 8 0 -1.793692 -2.395605 0.152851 10 6 0 3.540643 -0.622928 0.904811 11 6 0 2.758772 0.543384 1.383434 12 6 0 2.346729 1.514661 0.287909 13 6 0 2.210207 0.899992 -1.055853 14 6 0 2.783258 -0.273040 -1.372243 15 6 0 3.534363 -1.015918 -0.379907 16 1 0 1.375132 1.999533 0.578897 17 1 0 1.837459 0.149920 1.897536 18 1 0 3.350616 1.099356 2.159282 19 1 0 4.106073 -1.172232 1.672751 20 1 0 1.651446 1.489321 -1.798211 21 1 0 2.707642 -0.706254 -2.380864 22 1 0 4.092950 -1.900264 -0.719964 23 1 0 3.110784 2.338203 0.212393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4803350 0.3320285 0.3026339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.8456459485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.022814 -0.002205 0.002684 Ang= -2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948779289191E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9979 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 0.000055646 -0.000190926 -0.000144781 2 8 0.000219848 0.000446787 -0.000087976 3 6 -0.000175926 -0.000075870 0.000068922 4 6 0.000147515 -0.000000106 0.000231651 5 6 -0.000327577 0.000411076 0.000431765 6 1 -0.000069097 -0.000071075 -0.000086396 7 1 -0.000051409 -0.000150244 -0.000356761 8 8 -0.000083883 -0.000254044 -0.000165043 9 8 0.000176325 -0.000141675 0.000044437 10 6 0.000474712 -0.000490614 -0.000008495 11 6 0.000149364 -0.000322974 -0.000348801 12 6 -0.000366104 0.000024360 0.000235263 13 6 0.000067420 0.000034878 -0.000186852 14 6 -0.000297529 -0.000204615 -0.000019477 15 6 -0.000225429 0.000869754 0.000287950 16 1 0.000511290 0.000080327 0.000142747 17 1 -0.000056174 0.000251299 0.000193147 18 1 0.000011943 0.000017341 -0.000012151 19 1 -0.000357570 -0.000031830 0.000011907 20 1 0.000178798 -0.000024641 0.000038014 21 1 -0.000025728 0.000055534 -0.000042715 22 1 0.000098218 -0.000191527 -0.000151644 23 1 -0.000054653 -0.000041215 -0.000074713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869754 RMS 0.000235422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000544549 RMS 0.000166476 Search for a saddle point. Step number 37 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 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 --- -0.45707 0.00003 0.00977 0.01287 0.01776 Eigenvalues --- 0.02209 0.02504 0.02624 0.03112 0.03546 Eigenvalues --- 0.03835 0.04227 0.04324 0.04635 0.05608 Eigenvalues --- 0.05849 0.06205 0.07747 0.09292 0.10153 Eigenvalues --- 0.10814 0.11132 0.11561 0.12412 0.12808 Eigenvalues --- 0.14836 0.15394 0.15746 0.16590 0.19080 Eigenvalues --- 0.21772 0.22404 0.24924 0.28598 0.29862 Eigenvalues --- 0.30436 0.32091 0.32965 0.33820 0.34643 Eigenvalues --- 0.35197 0.35733 0.36452 0.36603 0.37060 Eigenvalues --- 0.37459 0.38778 0.40074 0.43704 0.44255 Eigenvalues --- 0.45729 0.48356 0.52559 0.55323 0.67793 Eigenvalues --- 0.75279 0.77964 0.80973 0.98890 1.19031 Eigenvalues --- 1.40102 4.69483 6.74074 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.49652 -0.43066 -0.40085 -0.31706 0.23367 A3 D9 A6 A4 R4 1 -0.20813 0.18150 0.13744 0.12820 -0.12354 RFO step: Lambda0=3.732092912D-07 Lambda=-4.71094534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18042487 RMS(Int)= 0.01701678 Iteration 2 RMS(Cart)= 0.08870602 RMS(Int)= 0.00141791 Iteration 3 RMS(Cart)= 0.00328065 RMS(Int)= 0.00014882 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00014880 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66521 -0.00006 0.00000 0.00023 0.00015 2.66535 R2 2.83016 -0.00013 0.00000 -0.00012 -0.00022 2.82993 R3 2.29876 0.00009 0.00000 0.00019 0.00019 2.29894 R4 8.40923 0.00008 0.00000 0.22812 0.22812 8.63736 R5 2.66245 -0.00024 0.00000 -0.00148 -0.00143 2.66102 R6 2.82795 0.00000 0.00000 0.00037 0.00048 2.82843 R7 2.29935 0.00019 0.00000 0.00005 0.00005 2.29940 R8 2.54922 0.00007 0.00000 0.00149 0.00151 2.55073 R9 2.06021 0.00004 0.00000 0.00032 0.00032 2.06052 R10 2.06898 -0.00015 0.00000 -0.00140 -0.00140 2.06758 R11 2.80335 0.00000 0.00000 -0.00196 -0.00200 2.80135 R12 2.53884 -0.00054 0.00000 0.00009 0.00013 2.53896 R13 2.07971 -0.00006 0.00000 0.00045 0.00045 2.08016 R14 2.87421 -0.00018 0.00000 -0.00066 -0.00076 2.87345 R15 2.12788 0.00017 0.00000 0.00123 0.00123 2.12911 R16 2.12233 0.00002 0.00000 0.00190 0.00190 2.12423 R17 2.80429 -0.00004 0.00000 0.00037 0.00035 2.80463 R18 2.12439 -0.00052 0.00000 0.00223 0.00223 2.12662 R19 2.12769 -0.00001 0.00000 0.00020 0.00020 2.12789 R20 2.53850 -0.00013 0.00000 0.00094 0.00100 2.53950 R21 2.07923 -0.00004 0.00000 0.00047 0.00047 2.07970 R22 2.73897 0.00017 0.00000 -0.00301 -0.00292 2.73605 R23 2.07931 -0.00006 0.00000 0.00013 0.00013 2.07944 R24 2.07846 0.00001 0.00000 0.00016 0.00016 2.07862 A1 1.88987 -0.00013 0.00000 0.00051 0.00065 1.89051 A2 2.03916 0.00004 0.00000 0.00098 0.00052 2.03968 A3 2.25873 0.00018 0.00000 0.01028 0.00936 2.26809 A4 2.35415 0.00009 0.00000 -0.00141 -0.00135 2.35280 A5 0.86808 0.00021 0.00000 -0.03860 -0.03829 0.82979 A6 1.70298 -0.00019 0.00000 0.03244 0.03205 1.73503 A7 1.87563 0.00031 0.00000 -0.00020 -0.00046 1.87517 A8 1.89009 -0.00026 0.00000 0.00103 0.00103 1.89112 A9 2.04231 0.00014 0.00000 0.00155 0.00155 2.04386 A10 2.35077 0.00012 0.00000 -0.00256 -0.00256 2.34821 A11 1.88584 0.00014 0.00000 -0.00082 -0.00084 1.88499 A12 2.12474 -0.00018 0.00000 0.00150 0.00151 2.12625 A13 2.27261 0.00004 0.00000 -0.00068 -0.00067 2.27194 A14 1.88328 -0.00006 0.00000 -0.00025 -0.00048 1.88279 A15 2.12844 0.00034 0.00000 -0.00243 -0.00234 2.12609 A16 2.27141 -0.00028 0.00000 0.00280 0.00289 2.27430 A17 2.13653 0.00005 0.00000 0.00582 0.00556 2.14208 A18 2.02425 -0.00024 0.00000 -0.00351 -0.00338 2.02087 A19 2.12194 0.00018 0.00000 -0.00227 -0.00213 2.11981 A20 1.99595 0.00003 0.00000 0.00614 0.00575 2.00169 A21 1.87949 -0.00044 0.00000 0.00672 0.00683 1.88632 A22 1.91170 0.00004 0.00000 -0.00434 -0.00424 1.90746 A23 1.90746 0.00050 0.00000 0.00185 0.00187 1.90933 A24 1.90098 -0.00008 0.00000 0.00130 0.00144 1.90242 A25 1.86372 -0.00006 0.00000 -0.01303 -0.01308 1.85064 A26 1.99615 -0.00001 0.00000 0.00622 0.00579 2.00194 A27 1.89983 0.00009 0.00000 0.00275 0.00292 1.90275 A28 1.90875 -0.00001 0.00000 -0.00073 -0.00064 1.90811 A29 1.91084 -0.00003 0.00000 -0.00540 -0.00530 1.90555 A30 1.88038 0.00002 0.00000 -0.00302 -0.00287 1.87751 A31 1.86333 -0.00007 0.00000 -0.00028 -0.00035 1.86298 A32 2.13617 -0.00008 0.00000 0.00472 0.00448 2.14065 A33 2.02174 0.00017 0.00000 -0.00198 -0.00189 2.01986 A34 2.12404 -0.00008 0.00000 -0.00316 -0.00306 2.12098 A35 2.10294 0.00006 0.00000 0.00018 0.00006 2.10300 A36 2.12986 -0.00007 0.00000 -0.00085 -0.00080 2.12906 A37 2.05038 0.00001 0.00000 0.00068 0.00073 2.05111 A38 2.10273 -0.00004 0.00000 0.00092 0.00078 2.10351 A39 2.12759 0.00029 0.00000 0.00098 0.00105 2.12864 A40 2.05286 -0.00024 0.00000 -0.00190 -0.00184 2.05102 A41 2.22953 0.00018 0.00000 -0.04112 -0.04112 2.18841 D1 -0.01121 0.00007 0.00000 0.02485 0.02481 0.01359 D2 3.12718 0.00015 0.00000 0.04547 0.04548 -3.11053 D3 0.90413 0.00021 0.00000 -0.02761 -0.02764 0.87649 D4 0.00714 -0.00003 0.00000 -0.02619 -0.02613 -0.01899 D5 3.13813 0.00015 0.00000 -0.01623 -0.01619 3.12194 D6 -3.13042 -0.00013 0.00000 -0.05216 -0.05213 3.10064 D7 0.00057 0.00004 0.00000 -0.04220 -0.04218 -0.04161 D8 -2.20279 -0.00033 0.00000 -0.04784 -0.04800 -2.25079 D9 0.92820 -0.00016 0.00000 -0.03788 -0.03805 0.89015 D10 -2.11148 -0.00027 0.00000 0.04855 0.04900 -2.06248 D11 -0.70542 -0.00046 0.00000 0.00156 0.00144 -0.70397 D12 1.82727 -0.00028 0.00000 -0.00468 -0.00502 1.82225 D13 0.01105 -0.00009 0.00000 -0.01514 -0.01511 -0.00406 D14 -3.12532 -0.00019 0.00000 -0.01898 -0.01897 3.13890 D15 -0.00670 0.00007 0.00000 -0.00134 -0.00133 -0.00803 D16 3.13754 -0.00008 0.00000 -0.00171 -0.00174 3.13580 D17 3.12835 0.00020 0.00000 0.00348 0.00351 3.13186 D18 -0.01059 0.00005 0.00000 0.00311 0.00309 -0.00750 D19 -0.00027 -0.00003 0.00000 0.01632 0.01628 0.01601 D20 -3.13009 -0.00023 0.00000 0.00531 0.00524 -3.12485 D21 3.13838 0.00014 0.00000 0.01675 0.01674 -3.12807 D22 0.00856 -0.00006 0.00000 0.00573 0.00570 0.01426 D23 -0.34267 -0.00006 0.00000 0.04088 0.04092 -0.30175 D24 1.78084 0.00028 0.00000 0.05215 0.05220 1.83304 D25 -2.48183 -0.00001 0.00000 0.03813 0.03821 -2.44362 D26 2.83145 0.00001 0.00000 0.03924 0.03926 2.87070 D27 -1.32823 0.00036 0.00000 0.05051 0.05053 -1.27770 D28 0.69229 0.00006 0.00000 0.03649 0.03655 0.72883 D29 0.03639 0.00005 0.00000 0.00043 0.00046 0.03684 D30 -3.10844 0.00001 0.00000 -0.00280 -0.00280 -3.11123 D31 -3.13953 -0.00003 0.00000 0.00215 0.00221 -3.13732 D32 -0.00116 -0.00008 0.00000 -0.00108 -0.00105 -0.00221 D33 0.47082 -0.00002 0.00000 -0.05731 -0.05729 0.41353 D34 2.61395 0.00000 0.00000 -0.05791 -0.05791 2.55604 D35 -1.63950 -0.00003 0.00000 -0.05711 -0.05705 -1.69655 D36 -1.63727 0.00016 0.00000 -0.07150 -0.07148 -1.70874 D37 0.50586 0.00018 0.00000 -0.07209 -0.07210 0.43377 D38 2.53560 0.00014 0.00000 -0.07130 -0.07124 2.46436 D39 2.61579 -0.00001 0.00000 -0.05767 -0.05768 2.55811 D40 -1.52426 0.00001 0.00000 -0.05826 -0.05830 -1.58256 D41 0.50547 -0.00002 0.00000 -0.05746 -0.05744 0.44804 D42 -1.42400 -0.00011 0.00000 -0.29784 -0.29771 -1.72171 D43 0.75364 -0.00003 0.00000 -0.28475 -0.28491 0.46874 D44 2.80733 0.00010 0.00000 -0.28945 -0.28944 2.51790 D45 -0.34189 0.00012 0.00000 0.03637 0.03643 -0.30546 D46 2.85224 0.00009 0.00000 0.04566 0.04570 2.89795 D47 -2.47904 0.00003 0.00000 0.03249 0.03258 -2.44646 D48 0.71510 0.00000 0.00000 0.04178 0.04185 0.75694 D49 1.78405 0.00012 0.00000 0.03732 0.03731 1.82136 D50 -1.30500 0.00009 0.00000 0.04661 0.04658 -1.25842 D51 0.03555 -0.00011 0.00000 0.00522 0.00523 0.04078 D52 -3.10337 -0.00003 0.00000 -0.00345 -0.00345 -3.10682 D53 3.12156 -0.00007 0.00000 -0.00456 -0.00452 3.11704 D54 -0.01736 0.00001 0.00000 -0.01323 -0.01320 -0.03055 D55 0.13391 0.00003 0.00000 -0.02577 -0.02579 0.10812 D56 -3.00459 0.00007 0.00000 -0.02269 -0.02268 -3.02727 D57 -3.01024 -0.00005 0.00000 -0.01749 -0.01749 -3.02773 D58 0.13444 -0.00001 0.00000 -0.01441 -0.01438 0.12006 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.790032 0.001800 NO RMS Displacement 0.264499 0.001200 NO Predicted change in Energy=-3.322389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268560 -1.699748 0.714368 2 8 0 -4.567327 -1.902323 0.202976 3 6 0 -4.594604 -1.372696 -1.101491 4 6 0 -3.242866 -0.808615 -1.409476 5 6 0 -2.458281 -0.990461 -0.326294 6 1 0 -3.018518 -0.345377 -2.370732 7 1 0 -1.416291 -0.706303 -0.151354 8 8 0 -5.643374 -1.457815 -1.712568 9 8 0 -3.044564 -2.127257 1.831082 10 6 0 1.338090 2.009915 1.339154 11 6 0 0.272275 2.229837 0.332569 12 6 0 0.346528 1.316589 -0.880929 13 6 0 1.067746 0.039645 -0.652989 14 6 0 1.895015 -0.149786 0.388963 15 6 0 2.080561 0.890829 1.378396 16 1 0 -0.697638 1.093135 -1.236199 17 1 0 -0.723343 2.094553 0.842312 18 1 0 0.301893 3.299419 -0.011969 19 1 0 1.469014 2.812452 2.081106 20 1 0 0.931503 -0.730752 -1.426996 21 1 0 2.449127 -1.089982 0.529864 22 1 0 2.849338 0.728808 2.148230 23 1 0 0.866812 1.855521 -1.721644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410444 0.000000 3 C 2.272157 1.408149 0.000000 4 C 2.303365 2.355927 1.496742 0.000000 5 C 1.497537 2.357900 2.304541 1.349787 0.000000 6 H 3.378562 3.383320 2.269449 1.090383 2.215790 7 H 2.273171 3.388958 3.383565 2.220296 1.094117 8 O 3.404158 2.241600 1.216790 2.505147 3.504995 9 O 1.216547 2.240565 3.401759 3.504190 2.508047 10 C 5.947536 7.174291 7.252287 6.040218 5.117461 11 C 5.303294 6.365005 6.222643 4.962170 4.273214 12 C 4.971129 5.973459 5.629892 4.204713 3.673834 13 C 4.868132 6.021459 5.853039 4.457936 3.687915 14 C 5.400998 6.698346 6.769942 5.483271 4.491048 15 C 5.980395 7.306006 7.472029 6.244935 5.200606 16 H 4.267851 5.100832 4.613547 3.181960 2.875615 17 H 4.570692 5.582113 5.548590 4.454989 3.727326 18 H 6.186063 7.128367 6.855027 5.603061 5.110815 19 H 6.683752 7.886310 8.025700 6.891887 5.973388 20 H 4.812995 5.853761 5.572782 4.175132 3.573462 21 H 5.753068 7.070882 7.235702 6.019883 4.982526 22 H 6.736655 8.106403 8.389831 7.220519 6.103275 23 H 5.972888 6.881527 6.374405 4.907599 4.593785 6 7 8 9 10 6 H 0.000000 7 H 2.760984 0.000000 8 O 2.925844 4.568412 0.000000 9 O 4.564100 2.932650 4.445156 0.000000 10 C 6.187947 4.145609 8.371320 6.046969 0.000000 11 C 4.976835 3.421455 7.264727 5.677256 1.482410 12 C 4.037968 2.780630 6.653410 5.542074 2.528372 13 C 4.449319 2.641688 6.957315 5.270405 2.814903 14 C 5.638881 3.400942 7.934399 5.512671 2.424322 15 C 6.448626 4.137504 8.644614 5.964954 1.343562 16 H 2.956851 2.220659 5.585211 5.028638 3.408389 17 H 4.641631 3.051613 6.584332 4.918273 2.122150 18 H 5.465659 4.360894 7.801891 6.636597 2.135897 19 H 7.066024 5.068580 9.122127 6.695941 1.100772 20 H 4.079438 2.672077 6.621116 5.326763 3.915119 21 H 6.234022 3.943694 8.405496 5.740187 3.390976 22 H 7.483757 5.054030 9.581922 6.557116 2.140026 23 H 4.512323 3.773766 7.304847 6.616891 3.100714 11 12 13 14 15 11 C 0.000000 12 C 1.520563 0.000000 13 C 2.530027 1.484148 0.000000 14 C 2.880811 2.482074 1.343846 0.000000 15 C 2.481249 2.879703 2.424218 1.447855 0.000000 16 H 2.166531 1.125358 2.136950 3.302704 3.820396 17 H 1.126674 2.172420 3.109110 3.478273 3.098099 18 H 1.124095 2.165341 3.409334 3.820445 3.301224 19 H 2.197500 3.503032 3.914684 3.437976 2.135516 20 H 3.506527 2.198178 1.100528 2.136255 3.438035 21 H 3.974771 3.493256 2.140890 1.100391 2.186197 22 H 3.491556 3.973077 3.390551 2.185790 1.099960 23 H 2.171031 1.126031 2.116555 3.087575 3.466132 16 17 18 19 20 16 H 0.000000 17 H 2.307316 0.000000 18 H 2.713944 1.797945 0.000000 19 H 4.319137 2.618477 2.445459 0.000000 20 H 2.452970 3.983794 4.317521 5.014977 0.000000 21 H 4.217476 4.505935 4.916405 4.312304 2.502305 22 H 4.916109 4.041625 4.214733 2.500274 4.311687 23 H 1.806763 3.026483 2.308022 3.967276 2.603807 21 22 23 21 H 0.000000 22 H 2.467240 0.000000 23 H 4.031004 4.491750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.049703 -1.183470 0.080735 2 8 0 -3.375663 -0.734150 0.251900 3 6 0 -3.386686 0.652131 0.004949 4 6 0 -1.992961 1.082071 -0.331083 5 6 0 -1.195533 -0.005440 -0.273182 6 1 0 -1.752340 2.118951 -0.567549 7 1 0 -0.118269 -0.102767 -0.437871 8 8 0 -4.456236 1.224106 0.102350 9 8 0 -1.850514 -2.375238 0.222159 10 6 0 3.729397 -0.217029 1.101116 11 6 0 2.709959 0.850863 1.234874 12 6 0 2.192155 1.403364 -0.083737 13 6 0 2.330079 0.482106 -1.239140 14 6 0 3.155639 -0.578182 -1.226481 15 6 0 3.922637 -0.898001 -0.040853 16 1 0 1.109481 1.685707 0.036807 17 1 0 1.848090 0.438640 1.832075 18 1 0 3.134176 1.695002 1.844019 19 1 0 4.306651 -0.444603 2.010339 20 1 0 1.756523 0.754075 -2.138155 21 1 0 3.273399 -1.235706 -2.100927 22 1 0 4.663618 -1.707270 -0.117951 23 1 0 2.748086 2.349740 -0.335250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5620826 0.3042331 0.2813483 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 413.5111184086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996513 0.082579 0.006196 -0.010201 Ang= 9.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.946685285270E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9979 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 0.000416202 -0.001012995 0.000142309 2 8 0.000474069 0.000128852 0.000081091 3 6 -0.000185681 -0.000074227 -0.000818858 4 6 0.000979615 0.000415458 0.001370576 5 6 -0.000859089 -0.000141359 -0.000575194 6 1 -0.000221048 0.000124252 0.000084391 7 1 -0.000029251 -0.000526052 -0.000165980 8 8 -0.000192040 -0.000082135 0.000053333 9 8 -0.000268508 0.000823600 0.000047777 10 6 0.000525704 -0.000699097 0.000734522 11 6 -0.000990811 0.000724191 -0.000578564 12 6 0.000265344 -0.000723812 0.000285128 13 6 0.001123026 0.000014166 -0.000042567 14 6 -0.001832693 -0.000815726 -0.001203208 15 6 -0.000109959 0.001783028 0.000367281 16 1 0.000680283 0.000809634 -0.000009240 17 1 0.000605957 -0.000643915 0.000449180 18 1 0.000520865 -0.000177436 -0.000360944 19 1 -0.000333714 -0.000050864 0.000041682 20 1 -0.000344416 -0.000111505 0.000339776 21 1 -0.000002294 0.000106599 -0.000183715 22 1 0.000006870 0.000038680 0.000015669 23 1 -0.000228430 0.000090664 -0.000074446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832693 RMS 0.000594002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441258 RMS 0.000366896 Search for a saddle point. Step number 38 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 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 --- -0.45537 0.00218 0.00692 0.01283 0.01751 Eigenvalues --- 0.02201 0.02509 0.02629 0.03192 0.03543 Eigenvalues --- 0.03836 0.04226 0.04316 0.04621 0.05605 Eigenvalues --- 0.05873 0.06203 0.07780 0.09286 0.10151 Eigenvalues --- 0.10804 0.11140 0.11557 0.12411 0.12806 Eigenvalues --- 0.14767 0.15390 0.15743 0.16520 0.19099 Eigenvalues --- 0.21761 0.22396 0.24838 0.28588 0.29838 Eigenvalues --- 0.30370 0.32090 0.32947 0.33523 0.34647 Eigenvalues --- 0.35182 0.35745 0.36368 0.36617 0.37056 Eigenvalues --- 0.37457 0.38774 0.40036 0.43723 0.44541 Eigenvalues --- 0.45714 0.48320 0.52572 0.55322 0.67566 Eigenvalues --- 0.75406 0.77767 0.80863 0.98865 1.19039 Eigenvalues --- 1.40095 4.67966 6.72628 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.50286 -0.42963 -0.39784 -0.31635 0.23426 A3 D9 A6 A4 R4 1 -0.20354 0.18281 0.13915 0.12860 -0.12247 RFO step: Lambda0=8.240959737D-08 Lambda=-6.52972468D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17988560 RMS(Int)= 0.00696437 Iteration 2 RMS(Cart)= 0.02305709 RMS(Int)= 0.00013396 Iteration 3 RMS(Cart)= 0.00025314 RMS(Int)= 0.00008059 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66535 -0.00019 0.00000 -0.00035 -0.00039 2.66497 R2 2.82993 -0.00046 0.00000 -0.00059 -0.00064 2.82929 R3 2.29894 -0.00030 0.00000 -0.00016 -0.00016 2.29879 R4 8.63736 0.00022 0.00000 -0.16884 -0.16884 8.46852 R5 2.66102 0.00027 0.00000 0.00114 0.00116 2.66218 R6 2.82843 0.00011 0.00000 -0.00045 -0.00039 2.82804 R7 2.29940 0.00014 0.00000 -0.00015 -0.00015 2.29925 R8 2.55073 -0.00107 0.00000 -0.00173 -0.00173 2.54900 R9 2.06052 -0.00007 0.00000 -0.00009 -0.00009 2.06044 R10 2.06758 -0.00019 0.00000 0.00078 0.00078 2.06836 R11 2.80135 -0.00012 0.00000 0.00181 0.00180 2.80314 R12 2.53896 -0.00098 0.00000 -0.00140 -0.00138 2.53758 R13 2.08016 -0.00005 0.00000 -0.00046 -0.00046 2.07969 R14 2.87345 -0.00027 0.00000 0.00073 0.00068 2.87412 R15 2.12911 -0.00022 0.00000 -0.00073 -0.00073 2.12837 R16 2.12423 -0.00004 0.00000 -0.00151 -0.00151 2.12272 R17 2.80463 -0.00051 0.00000 -0.00070 -0.00071 2.80393 R18 2.12662 -0.00079 0.00000 -0.00259 -0.00259 2.12403 R19 2.12789 -0.00001 0.00000 -0.00016 -0.00016 2.12773 R20 2.53950 -0.00124 0.00000 -0.00155 -0.00152 2.53798 R21 2.07970 -0.00012 0.00000 -0.00056 -0.00056 2.07913 R22 2.73605 0.00144 0.00000 0.00380 0.00384 2.73989 R23 2.07944 -0.00012 0.00000 -0.00029 -0.00029 2.07915 R24 2.07862 0.00001 0.00000 -0.00008 -0.00008 2.07854 A1 1.89051 -0.00020 0.00000 -0.00047 -0.00039 1.89013 A2 2.03968 0.00016 0.00000 -0.00083 -0.00109 2.03859 A3 2.26809 -0.00022 0.00000 -0.00669 -0.00719 2.26090 A4 2.35280 0.00004 0.00000 0.00164 0.00166 2.35447 A5 0.82979 0.00009 0.00000 0.02769 0.02785 0.85764 A6 1.73503 -0.00010 0.00000 -0.02282 -0.02304 1.71199 A7 1.87517 0.00012 0.00000 0.00071 0.00058 1.87576 A8 1.89112 -0.00045 0.00000 -0.00144 -0.00143 1.88969 A9 2.04386 0.00004 0.00000 -0.00118 -0.00118 2.04267 A10 2.34821 0.00041 0.00000 0.00262 0.00261 2.35082 A11 1.88499 0.00016 0.00000 0.00110 0.00109 1.88608 A12 2.12625 -0.00025 0.00000 -0.00243 -0.00242 2.12383 A13 2.27194 0.00008 0.00000 0.00132 0.00133 2.27327 A14 1.88279 0.00037 0.00000 0.00043 0.00032 1.88311 A15 2.12609 -0.00024 0.00000 0.00431 0.00435 2.13045 A16 2.27430 -0.00012 0.00000 -0.00474 -0.00469 2.26961 A17 2.14208 -0.00061 0.00000 -0.00519 -0.00533 2.13676 A18 2.02087 0.00010 0.00000 0.00103 0.00110 2.02197 A19 2.11981 0.00051 0.00000 0.00408 0.00414 2.12395 A20 2.00169 0.00054 0.00000 -0.00338 -0.00358 1.99811 A21 1.88632 -0.00087 0.00000 -0.00638 -0.00632 1.88001 A22 1.90746 0.00007 0.00000 0.00326 0.00331 1.91076 A23 1.90933 0.00012 0.00000 -0.00162 -0.00163 1.90770 A24 1.90242 -0.00056 0.00000 -0.00227 -0.00219 1.90023 A25 1.85064 0.00073 0.00000 0.01165 0.01163 1.86227 A26 2.00194 0.00006 0.00000 -0.00298 -0.00320 1.99874 A27 1.90275 -0.00024 0.00000 -0.00345 -0.00336 1.89939 A28 1.90811 -0.00008 0.00000 0.00080 0.00083 1.90895 A29 1.90555 0.00012 0.00000 0.00381 0.00385 1.90940 A30 1.87751 0.00033 0.00000 0.00212 0.00220 1.87972 A31 1.86298 -0.00019 0.00000 -0.00002 -0.00006 1.86292 A32 2.14065 -0.00032 0.00000 -0.00416 -0.00428 2.13637 A33 2.01986 0.00019 0.00000 0.00224 0.00229 2.02214 A34 2.12098 0.00015 0.00000 0.00239 0.00244 2.12342 A35 2.10300 0.00034 0.00000 0.00026 0.00018 2.10318 A36 2.12906 -0.00029 0.00000 0.00059 0.00061 2.12967 A37 2.05111 -0.00005 0.00000 -0.00080 -0.00078 2.05033 A38 2.10351 -0.00003 0.00000 0.00044 0.00036 2.10386 A39 2.12864 -0.00003 0.00000 0.00146 0.00149 2.13014 A40 2.05102 0.00006 0.00000 -0.00189 -0.00185 2.04917 A41 2.18841 -0.00019 0.00000 0.03231 0.03231 2.22073 D1 0.01359 -0.00004 0.00000 -0.01473 -0.01476 -0.00117 D2 -3.11053 -0.00028 0.00000 -0.03108 -0.03106 3.14159 D3 0.87649 -0.00002 0.00000 0.02371 0.02368 0.90017 D4 -0.01899 0.00020 0.00000 0.01697 0.01700 -0.00199 D5 3.12194 0.00008 0.00000 0.01220 0.01221 3.13416 D6 3.10064 0.00050 0.00000 0.03748 0.03749 3.13813 D7 -0.04161 0.00039 0.00000 0.03270 0.03271 -0.00891 D8 -2.25079 0.00035 0.00000 0.03390 0.03381 -2.21697 D9 0.89015 0.00024 0.00000 0.02913 0.02903 0.91917 D10 -2.06248 0.00018 0.00000 -0.03597 -0.03573 -2.09821 D11 -0.70397 0.00018 0.00000 -0.00013 -0.00020 -0.70417 D12 1.82225 0.00030 0.00000 0.00557 0.00539 1.82763 D13 -0.00406 -0.00013 0.00000 0.00766 0.00768 0.00362 D14 3.13890 0.00003 0.00000 0.00942 0.00943 -3.13486 D15 -0.00803 0.00025 0.00000 0.00305 0.00306 -0.00497 D16 3.13580 0.00016 0.00000 0.00378 0.00376 3.13956 D17 3.13186 0.00006 0.00000 0.00084 0.00086 3.13272 D18 -0.00750 -0.00003 0.00000 0.00157 0.00156 -0.00593 D19 0.01601 -0.00026 0.00000 -0.01186 -0.01189 0.00413 D20 -3.12485 -0.00014 0.00000 -0.00654 -0.00659 -3.13144 D21 -3.12807 -0.00016 0.00000 -0.01268 -0.01268 -3.14075 D22 0.01426 -0.00004 0.00000 -0.00736 -0.00738 0.00687 D23 -0.30175 0.00000 0.00000 -0.02867 -0.02863 -0.33038 D24 1.83304 -0.00012 0.00000 -0.03784 -0.03781 1.79523 D25 -2.44362 0.00031 0.00000 -0.02581 -0.02576 -2.46937 D26 2.87070 0.00004 0.00000 -0.02566 -0.02564 2.84506 D27 -1.27770 -0.00009 0.00000 -0.03483 -0.03482 -1.31252 D28 0.72883 0.00034 0.00000 -0.02280 -0.02277 0.70607 D29 0.03684 -0.00014 0.00000 -0.00246 -0.00243 0.03441 D30 -3.11123 0.00001 0.00000 -0.00282 -0.00282 -3.11405 D31 -3.13732 -0.00018 0.00000 -0.00570 -0.00566 3.14020 D32 -0.00221 -0.00003 0.00000 -0.00606 -0.00604 -0.00826 D33 0.41353 0.00018 0.00000 0.04136 0.04139 0.45492 D34 2.55604 0.00018 0.00000 0.04159 0.04160 2.59764 D35 -1.69655 -0.00023 0.00000 0.04006 0.04010 -1.65645 D36 -1.70874 0.00084 0.00000 0.05326 0.05328 -1.65547 D37 0.43377 0.00085 0.00000 0.05348 0.05348 0.48725 D38 2.46436 0.00044 0.00000 0.05195 0.05199 2.51635 D39 2.55811 0.00021 0.00000 0.04150 0.04150 2.59962 D40 -1.58256 0.00022 0.00000 0.04172 0.04171 -1.54085 D41 0.44804 -0.00019 0.00000 0.04020 0.04022 0.48825 D42 -1.72171 0.00066 0.00000 0.21935 0.21942 -1.50229 D43 0.46874 0.00084 0.00000 0.20984 0.20977 0.67850 D44 2.51790 0.00064 0.00000 0.21271 0.21273 2.73062 D45 -0.30546 0.00010 0.00000 -0.02511 -0.02507 -0.33052 D46 2.89795 -0.00024 0.00000 -0.03381 -0.03378 2.86416 D47 -2.44646 0.00029 0.00000 -0.02141 -0.02136 -2.46782 D48 0.75694 -0.00005 0.00000 -0.03011 -0.03007 0.72687 D49 1.82136 0.00027 0.00000 -0.02449 -0.02448 1.79688 D50 -1.25842 -0.00007 0.00000 -0.03319 -0.03320 -1.29162 D51 0.04078 -0.00017 0.00000 -0.00630 -0.00629 0.03449 D52 -3.10682 -0.00005 0.00000 0.00222 0.00222 -3.10460 D53 3.11704 0.00019 0.00000 0.00287 0.00290 3.11994 D54 -0.03055 0.00032 0.00000 0.01139 0.01141 -0.01914 D55 0.10812 0.00021 0.00000 0.02157 0.02155 0.12967 D56 -3.02727 0.00006 0.00000 0.02190 0.02191 -3.00537 D57 -3.02773 0.00009 0.00000 0.01341 0.01342 -3.01432 D58 0.12006 -0.00006 0.00000 0.01375 0.01377 0.13383 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.593778 0.001800 NO RMS Displacement 0.196593 0.001200 NO Predicted change in Energy=-3.940773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218782 -1.583337 0.851523 2 8 0 -4.489011 -1.839021 0.294818 3 6 0 -4.441048 -1.458713 -1.060793 4 6 0 -3.066425 -0.945929 -1.355878 5 6 0 -2.341168 -1.016214 -0.220747 6 1 0 -2.787910 -0.592621 -2.349072 7 1 0 -1.302434 -0.728790 -0.029911 8 8 0 -5.459328 -1.600757 -1.711421 9 8 0 -3.071314 -1.853145 2.028487 10 6 0 1.249361 1.910243 1.366612 11 6 0 0.270980 2.289192 0.318029 12 6 0 0.380016 1.482688 -0.966830 13 6 0 0.957643 0.126736 -0.795581 14 6 0 1.680783 -0.216597 0.282822 15 6 0 1.892133 0.731264 1.359422 16 1 0 -0.640763 1.397943 -1.429622 17 1 0 -0.761218 2.162682 0.750559 18 1 0 0.387193 3.379421 0.073715 19 1 0 1.394583 2.643035 2.174749 20 1 0 0.802081 -0.570358 -1.632460 21 1 0 2.134913 -1.213254 0.387529 22 1 0 2.597421 0.446180 2.153846 23 1 0 1.024830 2.038938 -1.703416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410239 0.000000 3 C 2.272976 1.408764 0.000000 4 C 2.302633 2.355029 1.496533 0.000000 5 C 1.497197 2.357127 2.304556 1.348874 0.000000 6 H 3.378014 3.381925 2.267740 1.090336 2.215577 7 H 2.275866 3.390034 3.383253 2.217431 1.094531 8 O 3.404267 2.241268 1.216712 2.506232 3.505242 9 O 1.216465 2.239569 3.402264 3.503854 2.508510 10 C 5.695149 6.937913 7.044354 5.847707 4.896504 11 C 5.240185 6.300809 6.176662 4.940267 4.247270 12 C 5.065399 6.027680 5.648303 4.234087 3.769084 13 C 4.804147 5.892300 5.632925 4.202102 3.538209 14 C 5.118314 6.379557 6.389442 5.074765 4.131471 15 C 5.633541 6.961231 7.124789 5.896874 4.844734 16 H 4.553882 5.316074 4.768510 3.373872 3.190754 17 H 4.481347 5.487965 5.471439 4.406190 3.680360 18 H 6.183608 7.145515 6.928677 5.716630 5.181917 19 H 6.395020 7.631490 7.832475 6.726558 5.751898 20 H 4.833595 5.772309 5.348493 3.896522 3.474440 21 H 5.386493 6.654062 6.738037 5.492253 4.521518 22 H 6.296285 7.674350 7.968850 6.807003 5.671592 23 H 6.136516 7.030928 6.520916 5.076276 4.781444 6 7 8 9 10 6 H 0.000000 7 H 2.757479 0.000000 8 O 2.925648 4.568104 0.000000 9 O 4.564238 2.937706 4.444460 0.000000 10 C 6.030771 3.927650 8.173611 5.767963 0.000000 11 C 4.977457 3.421244 7.217118 5.590666 1.483360 12 C 4.031532 2.932420 6.645298 5.657860 2.526562 13 C 4.118249 2.534979 6.708242 5.303563 2.817991 14 C 5.199757 3.042980 7.541491 5.320532 2.425732 15 C 6.116241 3.777203 8.301348 5.635834 1.342832 16 H 3.068871 2.630588 5.682445 5.332511 3.413788 17 H 4.615938 3.043461 6.503618 4.805882 2.117941 18 H 5.632787 4.443307 7.884839 6.569791 2.138550 19 H 6.958999 4.848054 8.949200 6.338869 1.100527 20 H 3.660882 2.649952 6.346117 5.481904 3.917636 21 H 5.666423 3.496329 7.888488 5.496090 3.391023 22 H 7.096279 4.621496 9.167412 6.118592 2.140206 23 H 4.677495 3.984607 7.435842 6.771544 3.080917 11 12 13 14 15 11 C 0.000000 12 C 1.520921 0.000000 13 C 2.527419 1.483774 0.000000 14 C 2.875371 2.478143 1.343042 0.000000 15 C 2.477857 2.874471 2.425441 1.449889 0.000000 16 H 2.163304 1.123988 2.138429 3.305870 3.826067 17 H 1.126286 2.171228 3.080601 3.441382 3.075702 18 H 1.123296 2.163419 3.414828 3.827328 3.306149 19 H 2.198886 3.499324 3.917338 3.440755 2.137096 20 H 3.501928 2.199136 1.100230 2.136719 3.440028 21 H 3.968149 3.490280 2.140394 1.100238 2.187389 22 H 3.489878 3.966088 3.389696 2.186374 1.099916 23 H 2.171902 1.125948 2.117828 3.076175 3.441396 16 17 18 19 20 16 H 0.000000 17 H 2.313552 0.000000 18 H 2.691277 1.804832 0.000000 19 H 4.322543 2.628029 2.443653 0.000000 20 H 2.448908 3.948695 4.322490 5.017150 0.000000 21 H 4.221938 4.462769 4.923989 4.314303 2.504019 22 H 4.922696 4.024432 4.220895 2.504681 4.311927 23 H 1.805557 3.037643 2.315528 3.942311 2.619748 21 22 23 21 H 0.000000 22 H 2.467289 0.000000 23 H 4.022572 4.459641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.983015 -1.195299 0.030560 2 8 0 -3.299505 -0.725413 0.217205 3 6 0 -3.282341 0.669667 0.022077 4 6 0 -1.881354 1.080180 -0.307052 5 6 0 -1.108682 -0.025430 -0.298900 6 1 0 -1.620412 2.120575 -0.502807 7 1 0 -0.035189 -0.135599 -0.481863 8 8 0 -4.339019 1.259077 0.150194 9 8 0 -1.803879 -2.391426 0.160862 10 6 0 3.595168 -0.527772 0.964904 11 6 0 2.748500 0.625871 1.355567 12 6 0 2.301707 1.501438 0.194982 13 6 0 2.233529 0.803218 -1.112468 14 6 0 2.874694 -0.353796 -1.344819 15 6 0 3.637728 -0.996513 -0.292740 16 1 0 1.295260 1.939226 0.437375 17 1 0 1.841806 0.221113 1.887167 18 1 0 3.301301 1.261594 2.098575 19 1 0 4.165537 -1.001559 1.778147 20 1 0 1.665781 1.317573 -1.902157 21 1 0 2.847677 -0.848681 -2.327103 22 1 0 4.248296 -1.868270 -0.570339 23 1 0 3.013563 2.366745 0.084246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5004070 0.3246544 0.2971192 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.9884304954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997973 -0.063064 -0.004527 0.007203 Ang= -7.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948956459853E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 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 0.000035334 -0.000251165 0.000316435 2 8 0.000097259 0.000170431 -0.000140964 3 6 -0.000072495 -0.000129512 0.000051747 4 6 -0.000050415 0.000264167 -0.000150685 5 6 -0.000004319 0.000142460 0.000034043 6 1 -0.000022275 -0.000015554 0.000001804 7 1 0.000021663 -0.000072668 -0.000110845 8 8 -0.000175932 -0.000137837 -0.000169984 9 8 0.000178269 0.000084353 0.000092361 10 6 -0.000069639 -0.000082093 -0.000083918 11 6 -0.000139188 -0.000173908 -0.000361120 12 6 -0.000228357 0.000022764 0.000129815 13 6 0.000003877 0.000028541 -0.000065945 14 6 -0.000173705 0.000137071 0.000273987 15 6 0.000410410 -0.000128946 -0.000104523 16 1 0.000239943 0.000075492 -0.000001440 17 1 0.000110631 0.000153409 0.000143678 18 1 0.000053258 -0.000004881 0.000023104 19 1 -0.000114550 -0.000082369 0.000046882 20 1 0.000051372 -0.000030349 0.000000765 21 1 -0.000010009 0.000007175 0.000004875 22 1 -0.000088099 -0.000003275 0.000107354 23 1 -0.000053035 0.000026695 -0.000037425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410410 RMS 0.000135968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411169 RMS 0.000122403 Search for a saddle point. Step number 39 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 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 --- -0.45553 0.00289 0.00990 0.01320 0.01755 Eigenvalues --- 0.02205 0.02512 0.02632 0.03175 0.03548 Eigenvalues --- 0.03842 0.04230 0.04319 0.04619 0.05611 Eigenvalues --- 0.05893 0.06214 0.07783 0.09290 0.10153 Eigenvalues --- 0.10814 0.11157 0.11561 0.12412 0.12810 Eigenvalues --- 0.14819 0.15394 0.15761 0.16566 0.19126 Eigenvalues --- 0.21770 0.22421 0.24907 0.28597 0.29863 Eigenvalues --- 0.30419 0.32091 0.32963 0.33789 0.34648 Eigenvalues --- 0.35193 0.35746 0.36428 0.36623 0.37059 Eigenvalues --- 0.37459 0.38780 0.40065 0.43734 0.44591 Eigenvalues --- 0.45745 0.48357 0.52574 0.55328 0.67733 Eigenvalues --- 0.75454 0.77949 0.80955 0.98904 1.19048 Eigenvalues --- 1.40102 4.69208 6.73747 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.49838 0.42921 0.39912 0.31583 -0.23333 A3 D9 A6 A4 R4 1 0.20758 -0.18158 -0.13851 -0.12914 0.12496 RFO step: Lambda0=7.162928331D-07 Lambda=-5.07162629D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396276 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66497 0.00010 0.00000 -0.00013 -0.00013 2.66483 R2 2.82929 0.00021 0.00000 0.00041 0.00041 2.82970 R3 2.29879 0.00009 0.00000 0.00013 0.00013 2.29892 R4 8.46852 -0.00005 0.00000 0.00313 0.00313 8.47165 R5 2.66218 -0.00002 0.00000 -0.00012 -0.00012 2.66206 R6 2.82804 0.00012 0.00000 -0.00002 -0.00002 2.82802 R7 2.29925 0.00025 0.00000 0.00009 0.00009 2.29934 R8 2.54900 0.00030 0.00000 0.00039 0.00039 2.54939 R9 2.06044 -0.00001 0.00000 -0.00007 -0.00007 2.06037 R10 2.06836 -0.00002 0.00000 -0.00005 -0.00005 2.06831 R11 2.80314 0.00006 0.00000 0.00007 0.00007 2.80322 R12 2.53758 -0.00001 0.00000 0.00028 0.00028 2.53786 R13 2.07969 -0.00004 0.00000 0.00000 0.00000 2.07969 R14 2.87412 -0.00017 0.00000 -0.00030 -0.00030 2.87382 R15 2.12837 -0.00011 0.00000 -0.00050 -0.00050 2.12788 R16 2.12272 0.00000 0.00000 0.00003 0.00003 2.12275 R17 2.80393 0.00009 0.00000 0.00016 0.00016 2.80408 R18 2.12403 -0.00022 0.00000 -0.00019 -0.00019 2.12384 R19 2.12773 0.00001 0.00000 0.00009 0.00009 2.12783 R20 2.53798 0.00013 0.00000 0.00028 0.00028 2.53826 R21 2.07913 0.00001 0.00000 0.00003 0.00003 2.07917 R22 2.73989 -0.00021 0.00000 -0.00074 -0.00074 2.73915 R23 2.07915 -0.00001 0.00000 0.00010 0.00010 2.07925 R24 2.07854 0.00002 0.00000 -0.00002 -0.00002 2.07852 A1 1.89013 -0.00018 0.00000 -0.00049 -0.00049 1.88964 A2 2.03859 0.00015 0.00000 0.00058 0.00058 2.03917 A3 2.26090 0.00011 0.00000 0.00044 0.00044 2.26134 A4 2.35447 0.00003 0.00000 -0.00009 -0.00009 2.35438 A5 0.85764 0.00015 0.00000 -0.00049 -0.00049 0.85715 A6 1.71199 -0.00021 0.00000 -0.00051 -0.00051 1.71147 A7 1.87576 0.00028 0.00000 0.00052 0.00052 1.87628 A8 1.88969 -0.00013 0.00000 -0.00007 -0.00007 1.88961 A9 2.04267 0.00007 0.00000 0.00011 0.00011 2.04278 A10 2.35082 0.00006 0.00000 -0.00004 -0.00004 2.35078 A11 1.88608 0.00004 0.00000 -0.00017 -0.00017 1.88591 A12 2.12383 -0.00004 0.00000 0.00046 0.00046 2.12429 A13 2.27327 0.00001 0.00000 -0.00028 -0.00028 2.27298 A14 1.88311 0.00000 0.00000 0.00022 0.00022 1.88333 A15 2.13045 0.00009 0.00000 0.00094 0.00094 2.13139 A16 2.26961 -0.00009 0.00000 -0.00115 -0.00115 2.26846 A17 2.13676 0.00017 0.00000 0.00086 0.00086 2.13761 A18 2.02197 -0.00009 0.00000 -0.00049 -0.00049 2.02148 A19 2.12395 -0.00008 0.00000 -0.00038 -0.00039 2.12357 A20 1.99811 0.00004 0.00000 0.00026 0.00026 1.99837 A21 1.88001 -0.00035 0.00000 -0.00054 -0.00054 1.87947 A22 1.91076 0.00001 0.00000 -0.00003 -0.00003 1.91073 A23 1.90770 0.00027 0.00000 0.00005 0.00005 1.90775 A24 1.90023 -0.00001 0.00000 0.00046 0.00046 1.90069 A25 1.86227 0.00005 0.00000 -0.00024 -0.00024 1.86202 A26 1.99874 -0.00015 0.00000 -0.00037 -0.00037 1.99837 A27 1.89939 0.00010 0.00000 0.00080 0.00080 1.90019 A28 1.90895 0.00001 0.00000 -0.00002 -0.00002 1.90892 A29 1.90940 0.00003 0.00000 0.00017 0.00017 1.90957 A30 1.87972 0.00010 0.00000 -0.00029 -0.00028 1.87943 A31 1.86292 -0.00008 0.00000 -0.00030 -0.00030 1.86262 A32 2.13637 0.00007 0.00000 0.00031 0.00031 2.13668 A33 2.02214 0.00002 0.00000 0.00019 0.00019 2.02233 A34 2.12342 -0.00008 0.00000 -0.00051 -0.00051 2.12291 A35 2.10318 0.00009 0.00000 0.00060 0.00060 2.10378 A36 2.12967 -0.00004 0.00000 -0.00049 -0.00049 2.12918 A37 2.05033 -0.00005 0.00000 -0.00010 -0.00010 2.05023 A38 2.10386 -0.00021 0.00000 -0.00098 -0.00098 2.10288 A39 2.13014 0.00004 0.00000 -0.00103 -0.00103 2.12911 A40 2.04917 0.00017 0.00000 0.00203 0.00203 2.05120 A41 2.22073 -0.00041 0.00000 0.00013 0.00013 2.22086 D1 -0.00117 0.00000 0.00000 0.00031 0.00031 -0.00086 D2 3.14159 0.00002 0.00000 -0.00035 -0.00035 3.14124 D3 0.90017 0.00003 0.00000 -0.00083 -0.00083 0.89934 D4 -0.00199 0.00008 0.00000 -0.00009 -0.00009 -0.00208 D5 3.13416 0.00010 0.00000 0.00114 0.00114 3.13530 D6 3.13813 0.00006 0.00000 0.00074 0.00074 3.13887 D7 -0.00891 0.00008 0.00000 0.00197 0.00197 -0.00693 D8 -2.21697 -0.00018 0.00000 -0.00121 -0.00121 -2.21818 D9 0.91917 -0.00016 0.00000 0.00002 0.00002 0.91919 D10 -2.09821 -0.00015 0.00000 0.00155 0.00155 -2.09666 D11 -0.70417 -0.00041 0.00000 -0.00021 -0.00021 -0.70438 D12 1.82763 -0.00024 0.00000 0.00080 0.00080 1.82844 D13 0.00362 -0.00007 0.00000 -0.00040 -0.00040 0.00322 D14 -3.13486 -0.00008 0.00000 -0.00053 -0.00053 -3.13539 D15 -0.00497 0.00013 0.00000 0.00035 0.00035 -0.00462 D16 3.13956 0.00000 0.00000 0.00019 0.00019 3.13976 D17 3.13272 0.00013 0.00000 0.00051 0.00051 3.13323 D18 -0.00593 0.00000 0.00000 0.00036 0.00036 -0.00558 D19 0.00413 -0.00012 0.00000 -0.00015 -0.00015 0.00397 D20 -3.13144 -0.00014 0.00000 -0.00152 -0.00152 -3.13296 D21 -3.14075 0.00002 0.00000 0.00002 0.00002 -3.14072 D22 0.00687 0.00000 0.00000 -0.00135 -0.00134 0.00553 D23 -0.33038 -0.00003 0.00000 0.00126 0.00126 -0.32912 D24 1.79523 0.00009 0.00000 0.00110 0.00110 1.79633 D25 -2.46937 -0.00005 0.00000 0.00050 0.00050 -2.46887 D26 2.84506 0.00004 0.00000 0.00181 0.00181 2.84687 D27 -1.31252 0.00015 0.00000 0.00165 0.00165 -1.31087 D28 0.70607 0.00002 0.00000 0.00105 0.00105 0.70712 D29 0.03441 -0.00002 0.00000 -0.00008 -0.00008 0.03433 D30 -3.11405 0.00008 0.00000 0.00347 0.00346 -3.11058 D31 3.14020 -0.00008 0.00000 -0.00066 -0.00066 3.13955 D32 -0.00826 0.00002 0.00000 0.00289 0.00289 -0.00537 D33 0.45492 -0.00005 0.00000 -0.00175 -0.00175 0.45317 D34 2.59764 -0.00005 0.00000 -0.00118 -0.00118 2.59645 D35 -1.65645 -0.00008 0.00000 -0.00111 -0.00111 -1.65755 D36 -1.65547 0.00018 0.00000 -0.00127 -0.00127 -1.65673 D37 0.48725 0.00019 0.00000 -0.00070 -0.00070 0.48655 D38 2.51635 0.00015 0.00000 -0.00062 -0.00062 2.51573 D39 2.59962 -0.00002 0.00000 -0.00126 -0.00126 2.59836 D40 -1.54085 -0.00001 0.00000 -0.00069 -0.00070 -1.54154 D41 0.48825 -0.00005 0.00000 -0.00062 -0.00062 0.48763 D42 -1.50229 -0.00009 0.00000 -0.00419 -0.00419 -1.50648 D43 0.67850 -0.00010 0.00000 -0.00419 -0.00419 0.67432 D44 2.73062 0.00005 0.00000 -0.00375 -0.00375 2.72687 D45 -0.33052 0.00006 0.00000 0.00077 0.00077 -0.32975 D46 2.86416 0.00002 0.00000 0.00092 0.00092 2.86509 D47 -2.46782 0.00002 0.00000 -0.00014 -0.00014 -2.46795 D48 0.72687 -0.00001 0.00000 0.00001 0.00001 0.72688 D49 1.79688 0.00004 0.00000 0.00029 0.00029 1.79717 D50 -1.29162 0.00001 0.00000 0.00044 0.00044 -1.29118 D51 0.03449 -0.00007 0.00000 0.00052 0.00052 0.03501 D52 -3.10460 -0.00005 0.00000 -0.00022 -0.00022 -3.10482 D53 3.11994 -0.00003 0.00000 0.00039 0.00039 3.12033 D54 -0.01914 -0.00001 0.00000 -0.00036 -0.00036 -0.01950 D55 0.12967 0.00005 0.00000 -0.00092 -0.00092 0.12875 D56 -3.00537 -0.00005 0.00000 -0.00430 -0.00430 -3.00967 D57 -3.01432 0.00003 0.00000 -0.00021 -0.00021 -3.01453 D58 0.13383 -0.00007 0.00000 -0.00359 -0.00359 0.13024 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.014341 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-2.177880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219880 -1.585558 0.849488 2 8 0 -4.490575 -1.840401 0.293639 3 6 0 -4.444854 -1.457523 -1.061263 4 6 0 -3.071026 -0.943162 -1.357250 5 6 0 -2.344104 -1.015582 -0.223075 6 1 0 -2.793734 -0.587501 -2.349909 7 1 0 -1.304824 -0.728753 -0.034491 8 8 0 -5.463896 -1.599201 -1.710863 9 8 0 -3.070531 -1.857181 2.025870 10 6 0 1.251266 1.911600 1.366061 11 6 0 0.271348 2.287998 0.317940 12 6 0 0.379425 1.479886 -0.965798 13 6 0 0.960672 0.125559 -0.793218 14 6 0 1.686251 -0.214724 0.284697 15 6 0 1.896815 0.733965 1.360194 16 1 0 -0.641637 1.392098 -1.427158 17 1 0 -0.759774 2.160870 0.752169 18 1 0 0.385754 3.378155 0.072390 19 1 0 1.395014 2.645334 2.173606 20 1 0 0.805934 -0.573334 -1.628773 21 1 0 2.142502 -1.210443 0.389655 22 1 0 2.600485 0.451240 2.156881 23 1 0 1.021904 2.036245 -1.704414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410169 0.000000 3 C 2.273306 1.408703 0.000000 4 C 2.303155 2.354908 1.496523 0.000000 5 C 1.497414 2.356832 2.304566 1.349079 0.000000 6 H 3.378440 3.381918 2.267982 1.090301 2.215592 7 H 2.276614 3.390049 3.383068 2.217009 1.094502 8 O 3.404584 2.241330 1.216758 2.506244 3.505315 9 O 1.216536 2.239962 3.402775 3.504416 2.508732 10 C 5.699834 6.942358 7.049019 5.852204 4.901064 11 C 5.241723 6.302395 6.178486 4.941469 4.248167 12 C 5.064307 6.027220 5.648995 4.234383 3.767838 13 C 4.806602 5.895961 5.638946 4.208905 3.542430 14 C 5.125261 6.387181 6.398953 5.085105 4.140406 15 C 5.641062 6.968763 7.133221 5.905650 4.853148 16 H 4.549383 5.312675 4.766411 3.370498 3.185143 17 H 4.483003 5.489927 5.473675 4.407556 3.681175 18 H 6.184087 7.145688 6.928472 5.715503 5.181153 19 H 6.399295 7.635198 7.835934 6.729766 5.755639 20 H 4.834621 5.775304 5.354870 3.904013 3.477687 21 H 5.395118 6.663616 6.749775 5.504906 4.532443 22 H 6.303529 7.681564 7.977257 6.816121 5.680204 23 H 6.134542 7.029084 6.519624 5.074393 4.778915 6 7 8 9 10 6 H 0.000000 7 H 2.756440 0.000000 8 O 2.926035 4.567908 0.000000 9 O 4.564663 2.938734 4.444989 0.000000 10 C 6.034564 3.932761 8.178422 5.772087 0.000000 11 C 4.978016 3.421888 7.219376 5.591752 1.483399 12 C 4.032219 2.929525 6.646826 5.655819 2.526668 13 C 4.126417 2.537320 6.715054 5.303689 2.817245 14 C 5.210602 3.051661 7.551400 5.325066 2.424832 15 C 6.124736 3.786184 8.309942 5.641959 1.342979 16 H 3.066237 2.622470 5.681773 5.327358 3.413947 17 H 4.616647 3.043984 6.506415 4.806938 2.117375 18 H 5.630551 4.442542 7.884952 6.570444 2.138570 19 H 6.961251 4.852760 8.952643 6.343151 1.100526 20 H 3.671219 2.649753 6.353732 5.480115 3.916918 21 H 5.679762 3.506563 7.900671 5.501926 3.390402 22 H 7.105473 4.630976 9.175947 6.124247 2.139729 23 H 4.675447 3.980895 7.435194 6.769181 3.081552 11 12 13 14 15 11 C 0.000000 12 C 1.520759 0.000000 13 C 2.527050 1.483858 0.000000 14 C 2.875182 2.478555 1.343189 0.000000 15 C 2.478599 2.875606 2.425635 1.449497 0.000000 16 H 2.163688 1.123889 2.138549 3.306264 3.827036 17 H 1.126024 2.170927 3.080689 3.441658 3.076234 18 H 1.123310 2.163631 3.414555 3.826897 3.306582 19 H 2.198593 3.499364 3.916625 3.439872 2.137000 20 H 3.501812 2.199353 1.100249 2.136569 3.439909 21 H 3.968054 3.490496 2.140283 1.100290 2.187014 22 H 3.490023 3.967663 3.390891 2.187329 1.099907 23 H 2.171780 1.125997 2.117723 3.076488 3.442851 16 17 18 19 20 16 H 0.000000 17 H 2.313965 0.000000 18 H 2.692322 1.804471 0.000000 19 H 4.322505 2.626461 2.443510 0.000000 20 H 2.449292 3.949202 4.322588 5.016464 0.000000 21 H 4.222020 4.463225 4.923622 4.313726 2.503273 22 H 4.923607 4.023355 4.221015 2.503494 4.312927 23 H 1.805316 3.037221 2.315695 3.943252 2.619593 21 22 23 21 H 0.000000 22 H 2.468609 0.000000 23 H 4.022667 4.462484 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.984369 -1.195331 0.030666 2 8 0 -3.301073 -0.726089 0.216891 3 6 0 -3.285242 0.668958 0.021856 4 6 0 -1.884455 1.080838 -0.306368 5 6 0 -1.110869 -0.024382 -0.298152 6 1 0 -1.623897 2.121352 -0.501810 7 1 0 -0.037358 -0.132637 -0.481975 8 8 0 -4.342617 1.257384 0.149186 9 8 0 -1.803936 -2.391298 0.161306 10 6 0 3.597584 -0.523042 0.967641 11 6 0 2.747782 0.629775 1.354064 12 6 0 2.299621 1.500776 0.190785 13 6 0 2.236406 0.798681 -1.114933 14 6 0 2.881660 -0.357055 -1.343141 15 6 0 3.644106 -0.995552 -0.288608 16 1 0 1.291473 1.936176 0.429930 17 1 0 1.841997 0.223984 1.885869 18 1 0 3.298179 1.268705 2.096126 19 1 0 4.166893 -0.993664 1.783459 20 1 0 1.668840 1.308952 -1.907422 21 1 0 2.857594 -0.854232 -2.324402 22 1 0 4.255145 -1.868784 -0.560440 23 1 0 3.008797 2.368176 0.078736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5013840 0.3241457 0.2967155 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.9154627769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000884 0.000139 -0.000182 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948981227978E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9979 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 0.000198402 -0.000067774 0.000204142 2 8 -0.000025003 0.000057630 0.000013694 3 6 -0.000062528 -0.000077072 -0.000042980 4 6 0.000040564 0.000205208 0.000166597 5 6 -0.000101123 0.000044491 -0.000173925 6 1 -0.000042194 -0.000014174 -0.000016035 7 1 0.000002022 -0.000048910 -0.000002968 8 8 -0.000093357 -0.000129626 -0.000084483 9 8 0.000105037 0.000091257 -0.000141532 10 6 -0.000001529 -0.000040784 -0.000014762 11 6 -0.000005610 -0.000152536 -0.000301592 12 6 0.000002871 -0.000091636 0.000083025 13 6 0.000072601 0.000008161 0.000044017 14 6 -0.000189982 -0.000147514 -0.000013505 15 6 0.000025597 0.000264021 0.000089099 16 1 0.000176203 0.000073625 0.000033683 17 1 -0.000070313 0.000130506 0.000196888 18 1 0.000079162 -0.000017464 -0.000011790 19 1 -0.000107202 -0.000061889 0.000062831 20 1 0.000030366 -0.000003263 0.000000833 21 1 -0.000000663 0.000014796 -0.000011325 22 1 0.000026915 -0.000070708 -0.000048784 23 1 -0.000060236 0.000033655 -0.000031128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301592 RMS 0.000101196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000490181 RMS 0.000098657 Search for a saddle point. Step number 40 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 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 --- -0.45157 -0.00175 0.01014 0.01529 0.01761 Eigenvalues --- 0.02324 0.02513 0.02643 0.03194 0.03564 Eigenvalues --- 0.03839 0.04248 0.04331 0.04370 0.05625 Eigenvalues --- 0.05902 0.06149 0.07790 0.09281 0.10147 Eigenvalues --- 0.10847 0.11106 0.11553 0.12478 0.12942 Eigenvalues --- 0.14821 0.15353 0.15726 0.16573 0.19126 Eigenvalues --- 0.21656 0.22378 0.24723 0.28491 0.29862 Eigenvalues --- 0.30375 0.32088 0.32959 0.33786 0.34638 Eigenvalues --- 0.35190 0.35748 0.36424 0.36633 0.37057 Eigenvalues --- 0.37449 0.38794 0.40056 0.43662 0.44677 Eigenvalues --- 0.45760 0.48369 0.52578 0.55309 0.67721 Eigenvalues --- 0.75497 0.77911 0.80913 0.98861 1.19021 Eigenvalues --- 1.40104 4.68938 6.73634 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.49085 0.42544 0.40087 0.31634 -0.22643 A3 D9 A6 A4 A1 1 0.20618 -0.18310 -0.13748 -0.12960 0.10936 RFO step: Lambda0=6.049052065D-07 Lambda=-1.75088225D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18147491 RMS(Int)= 0.02346229 Iteration 2 RMS(Cart)= 0.12920900 RMS(Int)= 0.00299063 Iteration 3 RMS(Cart)= 0.00672644 RMS(Int)= 0.00032742 Iteration 4 RMS(Cart)= 0.00001698 RMS(Int)= 0.00032733 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66483 0.00008 0.00000 -0.00587 -0.00610 2.65873 R2 2.82970 0.00003 0.00000 0.00238 0.00214 2.83185 R3 2.29892 -0.00014 0.00000 -0.00169 -0.00169 2.29723 R4 8.47165 -0.00006 0.00000 0.25604 0.25604 8.72769 R5 2.66206 -0.00003 0.00000 -0.00108 -0.00098 2.66108 R6 2.82802 0.00009 0.00000 0.00496 0.00525 2.83327 R7 2.29934 0.00014 0.00000 -0.00066 -0.00066 2.29868 R8 2.54939 0.00003 0.00000 -0.00611 -0.00603 2.54336 R9 2.06037 0.00000 0.00000 0.00103 0.00103 2.06140 R10 2.06831 -0.00001 0.00000 0.00015 0.00015 2.06846 R11 2.80322 -0.00001 0.00000 -0.00137 -0.00160 2.80162 R12 2.53786 -0.00009 0.00000 -0.00577 -0.00573 2.53214 R13 2.07969 -0.00001 0.00000 0.00118 0.00118 2.08087 R14 2.87382 -0.00008 0.00000 -0.00070 -0.00096 2.87286 R15 2.12788 0.00007 0.00000 -0.00237 -0.00237 2.12550 R16 2.12275 -0.00001 0.00000 -0.00010 -0.00010 2.12265 R17 2.80408 0.00002 0.00000 -0.00313 -0.00317 2.80091 R18 2.12384 -0.00018 0.00000 -0.00124 -0.00124 2.12260 R19 2.12783 0.00000 0.00000 0.00132 0.00132 2.12915 R20 2.53826 -0.00008 0.00000 -0.00471 -0.00448 2.53378 R21 2.07917 0.00000 0.00000 -0.00009 -0.00009 2.07908 R22 2.73915 0.00007 0.00000 0.01105 0.01133 2.75049 R23 2.07925 -0.00001 0.00000 -0.00068 -0.00068 2.07857 R24 2.07852 0.00000 0.00000 -0.00082 -0.00082 2.07770 A1 1.88964 -0.00004 0.00000 -0.00011 0.00053 1.89017 A2 2.03917 0.00004 0.00000 0.00411 0.00374 2.04291 A3 2.26134 0.00018 0.00000 0.02949 0.02763 2.28897 A4 2.35438 0.00000 0.00000 -0.00400 -0.00427 2.35010 A5 0.85715 0.00010 0.00000 -0.04644 -0.04523 0.81191 A6 1.71147 -0.00017 0.00000 0.01112 0.01096 1.72244 A7 1.87628 0.00010 0.00000 0.00461 0.00398 1.88025 A8 1.88961 -0.00011 0.00000 -0.00648 -0.00642 1.88319 A9 2.04278 0.00003 0.00000 -0.00047 -0.00050 2.04228 A10 2.35078 0.00008 0.00000 0.00696 0.00693 2.35771 A11 1.88591 0.00008 0.00000 0.00435 0.00435 1.89026 A12 2.12429 -0.00009 0.00000 -0.01549 -0.01556 2.10873 A13 2.27298 0.00001 0.00000 0.01118 0.01111 2.28409 A14 1.88333 -0.00003 0.00000 -0.00230 -0.00275 1.88058 A15 2.13139 0.00000 0.00000 -0.00675 -0.00656 2.12483 A16 2.26846 0.00003 0.00000 0.00911 0.00930 2.27775 A17 2.13761 0.00001 0.00000 0.00230 0.00140 2.13901 A18 2.02148 -0.00001 0.00000 -0.00730 -0.00692 2.01456 A19 2.12357 0.00000 0.00000 0.00444 0.00481 2.12838 A20 1.99837 0.00003 0.00000 0.00944 0.00853 2.00690 A21 1.87947 -0.00031 0.00000 -0.02120 -0.02102 1.85845 A22 1.91073 0.00001 0.00000 -0.00430 -0.00395 1.90678 A23 1.90775 0.00024 0.00000 0.01130 0.01170 1.91945 A24 1.90069 -0.00003 0.00000 -0.00020 -0.00002 1.90066 A25 1.86202 0.00007 0.00000 0.00468 0.00442 1.86645 A26 1.99837 -0.00003 0.00000 0.01667 0.01574 2.01411 A27 1.90019 0.00002 0.00000 -0.00755 -0.00736 1.89282 A28 1.90892 -0.00003 0.00000 -0.00722 -0.00701 1.90191 A29 1.90957 -0.00001 0.00000 0.00270 0.00312 1.91268 A30 1.87943 0.00008 0.00000 -0.00084 -0.00065 1.87878 A31 1.86262 -0.00004 0.00000 -0.00514 -0.00531 1.85731 A32 2.13668 0.00003 0.00000 -0.00052 -0.00098 2.13570 A33 2.02233 0.00001 0.00000 0.00043 0.00065 2.02298 A34 2.12291 -0.00003 0.00000 0.00016 0.00039 2.12330 A35 2.10378 -0.00001 0.00000 -0.00096 -0.00109 2.10268 A36 2.12918 0.00000 0.00000 0.00161 0.00166 2.13084 A37 2.05023 0.00001 0.00000 -0.00066 -0.00060 2.04963 A38 2.10288 -0.00002 0.00000 0.00686 0.00651 2.10939 A39 2.12911 0.00010 0.00000 0.02693 0.02710 2.15620 A40 2.05120 -0.00008 0.00000 -0.03377 -0.03360 2.01759 A41 2.22086 -0.00049 0.00000 -0.01386 -0.01386 2.20700 D1 -0.00086 -0.00002 0.00000 0.02562 0.02558 0.02472 D2 3.14124 0.00002 0.00000 0.02223 0.02229 -3.11966 D3 0.89934 0.00004 0.00000 -0.04260 -0.04278 0.85656 D4 -0.00208 0.00009 0.00000 -0.01538 -0.01525 -0.01733 D5 3.13530 0.00009 0.00000 -0.00391 -0.00382 3.13148 D6 3.13887 0.00005 0.00000 -0.01111 -0.01112 3.12775 D7 -0.00693 0.00005 0.00000 0.00036 0.00031 -0.00663 D8 -2.21818 -0.00016 0.00000 -0.06620 -0.06645 -2.28463 D9 0.91919 -0.00017 0.00000 -0.05474 -0.05501 0.86418 D10 -2.09666 -0.00020 0.00000 0.08246 0.08322 -2.01344 D11 -0.70438 -0.00036 0.00000 0.00568 0.00485 -0.69953 D12 1.82844 -0.00023 0.00000 0.03068 0.03075 1.85919 D13 0.00322 -0.00006 0.00000 -0.02611 -0.02603 -0.02281 D14 -3.13539 -0.00006 0.00000 -0.02721 -0.02713 3.12067 D15 -0.00462 0.00012 0.00000 0.01677 0.01676 0.01213 D16 3.13976 0.00000 0.00000 -0.00043 -0.00034 3.13942 D17 3.13323 0.00013 0.00000 0.01813 0.01811 -3.13184 D18 -0.00558 0.00001 0.00000 0.00093 0.00102 -0.00456 D19 0.00397 -0.00012 0.00000 -0.00081 -0.00092 0.00306 D20 -3.13296 -0.00012 0.00000 -0.01343 -0.01365 3.13658 D21 -3.14072 0.00001 0.00000 0.01830 0.01844 -3.12229 D22 0.00553 0.00001 0.00000 0.00568 0.00570 0.01123 D23 -0.32912 -0.00002 0.00000 0.08276 0.08264 -0.24648 D24 1.79633 0.00008 0.00000 0.08788 0.08770 1.88402 D25 -2.46887 -0.00001 0.00000 0.07961 0.07964 -2.38923 D26 2.84687 0.00002 0.00000 0.10085 0.10074 2.94761 D27 -1.31087 0.00012 0.00000 0.10597 0.10579 -1.20508 D28 0.70712 0.00003 0.00000 0.09769 0.09774 0.80486 D29 0.03433 0.00000 0.00000 -0.02890 -0.02899 0.00534 D30 -3.11058 0.00001 0.00000 -0.02264 -0.02254 -3.13312 D31 3.13955 -0.00005 0.00000 -0.04826 -0.04849 3.09106 D32 -0.00537 -0.00003 0.00000 -0.04200 -0.04203 -0.04740 D33 0.45317 -0.00001 0.00000 -0.08367 -0.08389 0.36928 D34 2.59645 -0.00003 0.00000 -0.07423 -0.07440 2.52206 D35 -1.65755 -0.00008 0.00000 -0.08862 -0.08858 -1.74613 D36 -1.65673 0.00020 0.00000 -0.07106 -0.07119 -1.72793 D37 0.48655 0.00019 0.00000 -0.06162 -0.06170 0.42485 D38 2.51573 0.00013 0.00000 -0.07601 -0.07588 2.43984 D39 2.59836 0.00000 0.00000 -0.08281 -0.08305 2.51531 D40 -1.54154 -0.00001 0.00000 -0.07336 -0.07356 -1.61511 D41 0.48763 -0.00007 0.00000 -0.08775 -0.08774 0.39989 D42 -1.50648 -0.00007 0.00000 -0.34360 -0.34315 -1.84963 D43 0.67432 -0.00009 0.00000 -0.33857 -0.33901 0.33531 D44 2.72687 0.00004 0.00000 -0.33033 -0.33034 2.39653 D45 -0.32975 0.00004 0.00000 0.04288 0.04290 -0.28685 D46 2.86509 0.00001 0.00000 0.04155 0.04163 2.90672 D47 -2.46795 0.00004 0.00000 0.03888 0.03886 -2.42910 D48 0.72688 0.00001 0.00000 0.03755 0.03759 0.76447 D49 1.79717 0.00005 0.00000 0.04400 0.04386 1.84103 D50 -1.29118 0.00002 0.00000 0.04267 0.04259 -1.24859 D51 0.03501 -0.00005 0.00000 0.01119 0.01128 0.04628 D52 -3.10482 -0.00002 0.00000 0.01825 0.01833 -3.08650 D53 3.12033 -0.00002 0.00000 0.01260 0.01262 3.13295 D54 -0.01950 0.00002 0.00000 0.01966 0.01967 0.00017 D55 0.12875 0.00003 0.00000 -0.02134 -0.02133 0.10742 D56 -3.00967 0.00002 0.00000 -0.02743 -0.02740 -3.03707 D57 -3.01453 0.00000 0.00000 -0.02809 -0.02806 -3.04259 D58 0.13024 -0.00002 0.00000 -0.03418 -0.03413 0.09611 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 1.075807 0.001800 NO RMS Displacement 0.305267 0.001200 NO Predicted change in Energy=-5.506617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.350385 -1.750911 0.653241 2 8 0 -4.656675 -1.932648 0.163281 3 6 0 -4.720883 -1.345187 -1.114900 4 6 0 -3.381287 -0.741020 -1.412168 5 6 0 -2.569098 -0.977906 -0.365434 6 1 0 -3.196514 -0.228794 -2.357380 7 1 0 -1.521749 -0.704928 -0.202176 8 8 0 -5.780145 -1.425821 -1.707452 9 8 0 -3.100056 -2.218890 1.746910 10 6 0 1.361929 2.050021 1.342482 11 6 0 0.283563 2.181098 0.333565 12 6 0 0.386990 1.226019 -0.844694 13 6 0 1.207354 0.013987 -0.610520 14 6 0 2.068325 -0.083334 0.412738 15 6 0 2.189071 0.996549 1.381106 16 1 0 -0.651045 0.924876 -1.150385 17 1 0 -0.685829 2.014671 0.879166 18 1 0 0.264536 3.235457 -0.053305 19 1 0 1.406699 2.853821 2.093770 20 1 0 1.106075 -0.786859 -1.358071 21 1 0 2.711795 -0.964284 0.553181 22 1 0 2.988821 0.879103 2.126388 23 1 0 0.831045 1.774565 -1.722966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406941 0.000000 3 C 2.273587 1.408183 0.000000 4 C 2.299293 2.351304 1.499301 0.000000 5 C 1.498548 2.355642 2.307981 1.345889 0.000000 6 H 3.377034 3.374747 2.261369 1.090845 2.218709 7 H 2.273704 3.386535 3.387840 2.218844 1.094582 8 O 3.403277 2.240245 1.216411 2.512104 3.508912 9 O 1.215640 2.238946 3.402998 3.498995 2.506782 10 C 6.093279 7.312713 7.386932 6.154357 5.247694 11 C 5.363625 6.431008 6.291043 5.001749 4.313419 12 C 5.007384 6.035872 5.724900 4.288494 3.718256 13 C 5.048261 6.226957 6.102930 4.718930 3.912225 14 C 5.674599 6.979099 7.072432 5.784558 4.786596 15 C 6.226066 7.545034 7.711111 6.469190 5.439581 16 H 4.207058 5.092763 4.660260 3.209044 2.813477 17 H 4.618496 5.644593 5.616636 4.484366 3.748499 18 H 6.199253 7.139645 6.853005 5.563354 5.087173 19 H 6.775584 7.962511 8.091631 6.938249 6.044566 20 H 4.983454 6.069319 5.858694 4.487922 3.811656 21 H 6.113822 7.442049 7.627075 6.406098 5.360211 22 H 7.019450 8.379341 8.654071 7.464882 6.367741 23 H 5.963196 6.885959 6.397383 4.916148 4.580389 6 7 8 9 10 6 H 0.000000 7 H 2.770640 0.000000 8 O 2.920690 4.573782 0.000000 9 O 4.562344 2.929517 4.443473 0.000000 10 C 6.297728 4.276834 8.508396 6.188415 0.000000 11 C 5.015945 3.446058 7.344670 5.727680 1.482554 12 C 4.152855 2.790102 6.768321 5.544664 2.532434 13 C 4.743893 2.851593 7.218134 5.394163 2.825517 14 C 5.950903 3.695014 8.239901 5.749155 2.432001 15 C 6.669503 4.378583 8.883438 6.200623 1.339948 16 H 3.044208 2.076894 5.669547 4.926991 3.395939 17 H 4.670321 3.043728 6.669305 4.950203 2.099816 18 H 5.411900 4.328927 7.810370 6.656663 2.134889 19 H 7.106675 5.148968 9.187783 6.794376 1.101151 20 H 4.452227 2.871979 6.924620 5.420624 3.925091 21 H 6.627249 4.308215 8.799802 6.064374 3.395758 22 H 7.719455 5.317575 9.844073 6.842221 2.152286 23 H 4.542814 3.741166 7.345104 6.591000 3.123249 11 12 13 14 15 11 C 0.000000 12 C 1.520252 0.000000 13 C 2.537923 1.482180 0.000000 14 C 2.884319 2.474354 1.340820 0.000000 15 C 2.476179 2.873037 2.428120 1.455494 0.000000 16 H 2.157242 1.123233 2.138883 3.294665 3.805239 17 H 1.124767 2.178212 3.131460 3.493501 3.090885 18 H 1.123256 2.163130 3.402538 3.805947 3.282390 19 H 2.193699 3.510572 3.926523 3.448261 2.137629 20 H 3.513820 2.198254 1.100203 2.134628 3.443329 21 H 3.979695 3.486575 2.138821 1.099932 2.191704 22 H 3.496831 3.964493 3.378271 2.170299 1.099472 23 H 2.166639 1.126698 2.116312 3.089317 3.476320 16 17 18 19 20 16 H 0.000000 17 H 2.303896 0.000000 18 H 2.716736 1.806382 0.000000 19 H 4.298800 2.560881 2.461730 0.000000 20 H 2.461838 4.008082 4.311570 5.025947 0.000000 21 H 4.216605 4.530374 4.898442 4.319100 2.502539 22 H 4.897751 4.043283 4.210130 2.530550 4.296699 23 H 1.801780 3.021531 2.289740 4.007948 2.601861 21 22 23 21 H 0.000000 22 H 2.439222 0.000000 23 H 4.027326 4.502818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.125567 -1.175949 0.073659 2 8 0 -3.452081 -0.736988 0.238457 3 6 0 -3.477355 0.650649 0.000125 4 6 0 -2.076170 1.092422 -0.298905 5 6 0 -1.273789 0.012825 -0.253353 6 1 0 -1.854570 2.137676 -0.518632 7 1 0 -0.195490 -0.079005 -0.417512 8 8 0 -4.557523 1.204780 0.076499 9 8 0 -1.914423 -2.364287 0.218746 10 6 0 3.774856 -0.123659 1.171726 11 6 0 2.696434 0.893599 1.184405 12 6 0 2.204564 1.325151 -0.187817 13 6 0 2.481145 0.374033 -1.290420 14 6 0 3.380750 -0.613778 -1.177549 15 6 0 4.090661 -0.826079 0.075215 16 1 0 1.099781 1.517932 -0.125023 17 1 0 1.847645 0.451463 1.775314 18 1 0 3.049024 1.800112 1.746203 19 1 0 4.267790 -0.302172 2.140065 20 1 0 1.939340 0.556961 -2.230330 21 1 0 3.619256 -1.285418 -2.015323 22 1 0 4.881661 -1.589296 0.049572 23 1 0 2.684608 2.308429 -0.456460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5918448 0.2876805 0.2681269 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 411.0107382704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996739 0.079742 0.008668 -0.008783 Ang= 9.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.939750236014E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9980 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 0.001581875 0.002244730 -0.000099644 2 8 -0.002578971 -0.002308906 0.000266827 3 6 0.001947597 0.001209576 0.001218766 4 6 -0.003362890 0.000096314 -0.005438416 5 6 0.001934745 -0.001567955 0.002191223 6 1 0.000760715 0.000686044 0.000678260 7 1 -0.001098746 -0.000565493 0.000228232 8 8 0.000339856 0.000307247 -0.000368033 9 8 0.000336398 -0.000879433 0.001805306 10 6 -0.000109324 0.000655782 0.000853553 11 6 0.000805409 -0.000620844 0.001766090 12 6 -0.000934209 0.002023675 -0.000916682 13 6 -0.000870317 0.000420045 -0.000903767 14 6 0.001265179 0.004305015 0.002721185 15 6 0.002775987 -0.007906925 -0.003202126 16 1 -0.000397867 -0.000196236 -0.000980881 17 1 -0.002033693 -0.000179312 -0.001251871 18 1 -0.000175922 0.000139001 -0.000039850 19 1 0.001260086 0.000259055 -0.000763072 20 1 -0.000333976 -0.000007752 -0.000052228 21 1 -0.000475185 -0.000204284 0.000551368 22 1 -0.000823456 0.002418834 0.001812732 23 1 0.000186710 -0.000328174 -0.000076973 ------------------------------------------------------------------- Cartesian Forces: Max 0.007906925 RMS 0.001812023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004046147 RMS 0.000958202 Search for a saddle point. Step number 41 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 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 --- -0.44512 0.00292 0.00872 0.01524 0.01661 Eigenvalues --- 0.02340 0.02508 0.02648 0.03214 0.03570 Eigenvalues --- 0.03845 0.04147 0.04248 0.04360 0.05588 Eigenvalues --- 0.05886 0.06110 0.07752 0.09256 0.10146 Eigenvalues --- 0.10836 0.11046 0.11540 0.12487 0.13010 Eigenvalues --- 0.14602 0.15337 0.15715 0.16459 0.19064 Eigenvalues --- 0.21545 0.22353 0.24440 0.28381 0.29783 Eigenvalues --- 0.30243 0.32078 0.32880 0.33238 0.34648 Eigenvalues --- 0.35169 0.35749 0.36306 0.36625 0.37051 Eigenvalues --- 0.37435 0.38763 0.39993 0.43593 0.44666 Eigenvalues --- 0.45699 0.48286 0.52586 0.55279 0.67364 Eigenvalues --- 0.75486 0.77504 0.80713 0.98814 1.19008 Eigenvalues --- 1.40056 4.66477 6.70582 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.49517 -0.42564 -0.39129 -0.31039 0.22606 A3 D9 A6 A4 A1 1 -0.20151 0.18218 0.13803 0.13014 -0.11273 RFO step: Lambda0=1.918268067D-06 Lambda=-1.52262356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17984921 RMS(Int)= 0.00651879 Iteration 2 RMS(Cart)= 0.02328840 RMS(Int)= 0.00017270 Iteration 3 RMS(Cart)= 0.00026998 RMS(Int)= 0.00013585 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 0.00207 0.00000 0.00568 0.00558 2.66432 R2 2.83185 -0.00058 0.00000 -0.00184 -0.00194 2.82990 R3 2.29723 0.00203 0.00000 0.00149 0.00149 2.29872 R4 8.72769 0.00069 0.00000 -0.16498 -0.16498 8.56271 R5 2.66108 0.00161 0.00000 0.00101 0.00105 2.66213 R6 2.83327 -0.00096 0.00000 -0.00469 -0.00457 2.82870 R7 2.29868 -0.00014 0.00000 0.00063 0.00063 2.29932 R8 2.54336 0.00297 0.00000 0.00567 0.00570 2.54907 R9 2.06140 -0.00014 0.00000 -0.00110 -0.00110 2.06030 R10 2.06846 -0.00116 0.00000 -0.00130 -0.00130 2.06716 R11 2.80162 0.00167 0.00000 0.00200 0.00190 2.80352 R12 2.53214 0.00156 0.00000 0.00534 0.00536 2.53749 R13 2.08087 -0.00028 0.00000 -0.00104 -0.00104 2.07983 R14 2.87286 -0.00023 0.00000 0.00034 0.00024 2.87310 R15 2.12550 0.00164 0.00000 0.00138 0.00138 2.12688 R16 2.12265 0.00015 0.00000 0.00011 0.00011 2.12276 R17 2.80091 0.00022 0.00000 0.00212 0.00210 2.80301 R18 2.12260 0.00069 0.00000 0.00142 0.00142 2.12402 R19 2.12915 -0.00003 0.00000 -0.00085 -0.00085 2.12830 R20 2.53378 0.00252 0.00000 0.00408 0.00418 2.53796 R21 2.07908 0.00007 0.00000 0.00020 0.00020 2.07928 R22 2.75049 -0.00405 0.00000 -0.01167 -0.01155 2.73893 R23 2.07857 -0.00004 0.00000 0.00074 0.00074 2.07931 R24 2.07770 0.00037 0.00000 0.00084 0.00084 2.07854 A1 1.89017 -0.00014 0.00000 -0.00136 -0.00110 1.88907 A2 2.04291 0.00007 0.00000 -0.00198 -0.00213 2.04078 A3 2.28897 -0.00019 0.00000 -0.01636 -0.01711 2.27186 A4 2.35010 0.00007 0.00000 0.00334 0.00323 2.35334 A5 0.81191 0.00033 0.00000 0.02920 0.02965 0.84157 A6 1.72244 0.00005 0.00000 -0.00785 -0.00792 1.71452 A7 1.88025 -0.00105 0.00000 -0.00294 -0.00320 1.87706 A8 1.88319 0.00164 0.00000 0.00581 0.00584 1.88903 A9 2.04228 -0.00016 0.00000 0.00093 0.00091 2.04319 A10 2.35771 -0.00148 0.00000 -0.00673 -0.00675 2.35096 A11 1.89026 -0.00148 0.00000 -0.00446 -0.00447 1.88579 A12 2.10873 0.00180 0.00000 0.01587 0.01581 2.12454 A13 2.28409 -0.00032 0.00000 -0.01118 -0.01123 2.27286 A14 1.88058 0.00104 0.00000 0.00340 0.00322 1.88380 A15 2.12483 -0.00102 0.00000 0.00087 0.00094 2.12577 A16 2.27775 -0.00002 0.00000 -0.00420 -0.00414 2.27362 A17 2.13901 0.00076 0.00000 0.00156 0.00118 2.14019 A18 2.01456 0.00017 0.00000 0.00491 0.00507 2.01963 A19 2.12838 -0.00091 0.00000 -0.00587 -0.00572 2.12266 A20 2.00690 -0.00002 0.00000 -0.00481 -0.00517 2.00172 A21 1.85845 0.00064 0.00000 0.01296 0.01300 1.87145 A22 1.90678 0.00024 0.00000 0.00231 0.00247 1.90925 A23 1.91945 -0.00018 0.00000 -0.00780 -0.00760 1.91185 A24 1.90066 -0.00065 0.00000 -0.00209 -0.00205 1.89861 A25 1.86645 -0.00001 0.00000 -0.00004 -0.00015 1.86629 A26 2.01411 -0.00135 0.00000 -0.01145 -0.01179 2.00232 A27 1.89282 0.00072 0.00000 0.00587 0.00592 1.89874 A28 1.90191 0.00071 0.00000 0.00612 0.00621 1.90812 A29 1.91268 0.00032 0.00000 -0.00148 -0.00129 1.91139 A30 1.87878 0.00006 0.00000 0.00056 0.00061 1.87939 A31 1.85731 -0.00041 0.00000 0.00131 0.00123 1.85854 A32 2.13570 0.00079 0.00000 0.00255 0.00236 2.13806 A33 2.02298 -0.00063 0.00000 -0.00174 -0.00165 2.02133 A34 2.12330 -0.00015 0.00000 -0.00075 -0.00066 2.12264 A35 2.10268 0.00068 0.00000 0.00202 0.00197 2.10465 A36 2.13084 -0.00015 0.00000 -0.00230 -0.00229 2.12855 A37 2.04963 -0.00053 0.00000 0.00034 0.00036 2.04999 A38 2.10939 -0.00101 0.00000 -0.00637 -0.00651 2.10287 A39 2.15620 -0.00269 0.00000 -0.02625 -0.02618 2.13002 A40 2.01759 0.00370 0.00000 0.03262 0.03269 2.05029 A41 2.20700 0.00183 0.00000 0.01063 0.01063 2.21763 D1 0.02472 -0.00051 0.00000 -0.01605 -0.01607 0.00865 D2 -3.11966 -0.00017 0.00000 -0.01454 -0.01451 -3.13416 D3 0.85656 -0.00011 0.00000 0.02855 0.02848 0.88504 D4 -0.01733 0.00030 0.00000 0.01022 0.01028 -0.00705 D5 3.13148 0.00010 0.00000 0.00089 0.00096 3.13244 D6 3.12775 -0.00012 0.00000 0.00834 0.00834 3.13609 D7 -0.00663 -0.00032 0.00000 -0.00099 -0.00099 -0.00761 D8 -2.28463 0.00055 0.00000 0.04279 0.04267 -2.24196 D9 0.86418 0.00035 0.00000 0.03346 0.03334 0.89752 D10 -2.01344 0.00034 0.00000 -0.05245 -0.05212 -2.06557 D11 -0.69953 0.00069 0.00000 -0.00144 -0.00179 -0.70132 D12 1.85919 0.00036 0.00000 -0.01760 -0.01758 1.84161 D13 -0.02281 0.00049 0.00000 0.01562 0.01567 -0.00714 D14 3.12067 0.00031 0.00000 0.01406 0.01412 3.13479 D15 0.01213 -0.00030 0.00000 -0.00936 -0.00937 0.00277 D16 3.13942 0.00008 0.00000 0.00504 0.00515 -3.13862 D17 -3.13184 -0.00008 0.00000 -0.00737 -0.00741 -3.13925 D18 -0.00456 0.00030 0.00000 0.00702 0.00711 0.00255 D19 0.00306 0.00001 0.00000 -0.00046 -0.00051 0.00254 D20 3.13658 0.00023 0.00000 0.01001 0.00991 -3.13670 D21 -3.12229 -0.00044 0.00000 -0.01711 -0.01700 -3.13928 D22 0.01123 -0.00022 0.00000 -0.00664 -0.00658 0.00466 D23 -0.24648 -0.00071 0.00000 -0.05367 -0.05376 -0.30024 D24 1.88402 -0.00047 0.00000 -0.05717 -0.05727 1.82676 D25 -2.38923 -0.00003 0.00000 -0.04928 -0.04929 -2.43852 D26 2.94761 -0.00082 0.00000 -0.06620 -0.06630 2.88131 D27 -1.20508 -0.00059 0.00000 -0.06970 -0.06980 -1.27488 D28 0.80486 -0.00014 0.00000 -0.06181 -0.06183 0.74303 D29 0.00534 0.00027 0.00000 0.02034 0.02030 0.02564 D30 -3.13312 0.00041 0.00000 0.02134 0.02134 -3.11178 D31 3.09106 0.00043 0.00000 0.03401 0.03389 3.12495 D32 -0.04740 0.00057 0.00000 0.03502 0.03494 -0.01246 D33 0.36928 0.00023 0.00000 0.05229 0.05215 0.42143 D34 2.52206 0.00026 0.00000 0.04681 0.04672 2.56877 D35 -1.74613 0.00054 0.00000 0.05478 0.05478 -1.69136 D36 -1.72793 -0.00045 0.00000 0.04458 0.04450 -1.68342 D37 0.42485 -0.00043 0.00000 0.03911 0.03907 0.46392 D38 2.43984 -0.00015 0.00000 0.04708 0.04713 2.48697 D39 2.51531 0.00003 0.00000 0.05028 0.05014 2.56545 D40 -1.61511 0.00006 0.00000 0.04480 0.04471 -1.57040 D41 0.39989 0.00034 0.00000 0.05278 0.05277 0.45266 D42 -1.84963 0.00136 0.00000 0.21954 0.21974 -1.62989 D43 0.33531 0.00165 0.00000 0.21727 0.21710 0.55241 D44 2.39653 0.00077 0.00000 0.21054 0.21051 2.60704 D45 -0.28685 -0.00016 0.00000 -0.02545 -0.02546 -0.31231 D46 2.90672 -0.00023 0.00000 -0.02663 -0.02661 2.88011 D47 -2.42910 -0.00038 0.00000 -0.02371 -0.02375 -2.45284 D48 0.76447 -0.00045 0.00000 -0.02489 -0.02489 0.73958 D49 1.84103 -0.00009 0.00000 -0.02479 -0.02486 1.81616 D50 -1.24859 -0.00016 0.00000 -0.02597 -0.02601 -1.27460 D51 0.04628 -0.00011 0.00000 -0.00828 -0.00825 0.03803 D52 -3.08650 -0.00040 0.00000 -0.01648 -0.01645 -3.10295 D53 3.13295 -0.00005 0.00000 -0.00706 -0.00707 3.12588 D54 0.00017 -0.00034 0.00000 -0.01525 -0.01526 -0.01510 D55 0.10742 0.00008 0.00000 0.01277 0.01279 0.12021 D56 -3.03707 -0.00005 0.00000 0.01175 0.01170 -3.02537 D57 -3.04259 0.00036 0.00000 0.02058 0.02062 -3.02197 D58 0.09611 0.00022 0.00000 0.01955 0.01952 0.11563 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.696717 0.001800 NO RMS Displacement 0.196596 0.001200 NO Predicted change in Energy=-9.361142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260238 -1.647518 0.781636 2 8 0 -4.546242 -1.876200 0.250876 3 6 0 -4.543484 -1.418272 -1.081353 4 6 0 -3.184576 -0.868848 -1.384940 5 6 0 -2.423230 -1.002531 -0.279485 6 1 0 -2.940316 -0.450666 -2.361739 7 1 0 -1.381929 -0.719758 -0.099676 8 8 0 -5.577423 -1.540657 -1.711003 9 8 0 -3.070457 -1.990823 1.933081 10 6 0 1.298134 1.962068 1.357997 11 6 0 0.276668 2.254403 0.322575 12 6 0 0.373216 1.392291 -0.926023 13 6 0 1.041945 0.083489 -0.726063 14 6 0 1.822635 -0.173181 0.336189 15 6 0 2.008791 0.822848 1.372515 16 1 0 -0.661480 1.226999 -1.332740 17 1 0 -0.732421 2.113000 0.800576 18 1 0 0.348106 3.334585 0.022679 19 1 0 1.413275 2.724029 2.143794 20 1 0 0.900390 -0.654623 -1.529700 21 1 0 2.343108 -1.134994 0.457589 22 1 0 2.744302 0.603905 2.160489 23 1 0 0.943764 1.950040 -1.720895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409897 0.000000 3 C 2.273763 1.408737 0.000000 4 C 2.303498 2.354737 1.496884 0.000000 5 C 1.497521 2.356218 2.304628 1.348907 0.000000 6 H 3.378699 3.381849 2.268435 1.090263 2.215336 7 H 2.272772 3.387200 3.383348 2.218935 1.093892 8 O 3.404999 2.241628 1.216745 2.506663 3.505390 9 O 1.216429 2.240735 3.403591 3.504442 2.508201 10 C 5.842950 7.079178 7.176463 5.969295 5.031773 11 C 5.286343 6.350393 6.220403 4.964929 4.273118 12 C 5.035725 6.022392 5.665451 4.240430 3.738087 13 C 4.876302 6.001886 5.794699 4.382300 3.658731 14 C 5.311091 6.593189 6.639815 5.340262 4.369696 15 C 5.849317 7.177144 7.346863 6.118534 5.069903 16 H 4.414405 5.218147 4.704318 3.280444 3.030497 17 H 4.531193 5.546271 5.525915 4.436324 3.705658 18 H 6.198186 7.152552 6.909138 5.668341 5.155791 19 H 6.542753 7.762802 7.939975 6.819162 5.871822 20 H 4.861989 5.859053 5.515427 4.093141 3.567987 21 H 5.636060 6.932190 7.062134 5.832756 4.824811 22 H 6.559317 7.934077 8.228642 7.063333 5.936118 23 H 6.072785 6.976257 6.470273 5.010209 4.704464 6 7 8 9 10 6 H 0.000000 7 H 2.760056 0.000000 8 O 2.926751 4.568635 0.000000 9 O 4.564482 2.932377 4.445996 0.000000 10 C 6.133692 4.061987 8.304284 5.919515 0.000000 11 C 4.987176 3.431453 7.266932 5.640826 1.483560 12 C 4.054290 2.867775 6.680456 5.610599 2.529203 13 C 4.338106 2.629208 6.886508 5.318428 2.817445 14 C 5.481014 3.279932 7.798836 5.458593 2.424558 15 C 6.329309 4.005491 8.523197 5.833501 1.342783 16 H 3.011062 2.414406 5.654157 5.179105 3.408882 17 H 4.631136 3.042504 6.567442 4.856990 2.111078 18 H 5.552233 4.409727 7.866736 6.610309 2.137623 19 H 7.023693 4.970512 9.050794 6.509845 1.100599 20 H 3.935087 2.694103 6.540642 5.435431 3.917150 21 H 6.027560 3.789309 8.222054 5.675932 3.390354 22 H 7.340133 4.887352 9.425429 6.371479 2.140094 23 H 4.610873 3.894229 7.396685 6.707899 3.099242 11 12 13 14 15 11 C 0.000000 12 C 1.520380 0.000000 13 C 2.529458 1.483288 0.000000 14 C 2.878083 2.478849 1.343032 0.000000 15 C 2.480317 2.877959 2.426000 1.449380 0.000000 16 H 2.162348 1.123983 2.139469 3.304036 3.822576 17 H 1.125495 2.173246 3.098050 3.459854 3.083155 18 H 1.123314 2.161753 3.407588 3.817977 3.299811 19 H 2.197558 3.504144 3.917450 3.439308 2.136352 20 H 3.504623 2.198225 1.100308 2.136320 3.440105 21 H 3.971953 3.490276 2.139803 1.100325 2.186779 22 H 3.491602 3.971166 3.391318 2.186642 1.099916 23 H 2.171042 1.126246 2.117390 3.084165 3.460351 16 17 18 19 20 16 H 0.000000 17 H 2.311075 0.000000 18 H 2.701545 1.806912 0.000000 19 H 4.316479 2.604150 2.450814 0.000000 20 H 2.453311 3.969382 4.316096 5.017260 0.000000 21 H 4.220407 4.486199 4.913891 4.312764 2.502301 22 H 4.918358 4.026702 4.215282 2.503366 4.312934 23 H 1.802849 3.032156 2.304740 3.969297 2.612030 21 22 23 21 H 0.000000 22 H 2.466697 0.000000 23 H 4.027578 4.485438 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.029568 -1.189538 0.041727 2 8 0 -3.352423 -0.736039 0.221171 3 6 0 -3.355088 0.657716 0.016280 4 6 0 -1.955965 1.087713 -0.297119 5 6 0 -1.168509 -0.007356 -0.280131 6 1 0 -1.706972 2.131023 -0.492517 7 1 0 -0.093283 -0.107832 -0.454467 8 8 0 -4.423009 1.230967 0.123038 9 8 0 -1.833762 -2.382922 0.172854 10 6 0 3.669289 -0.386267 1.050614 11 6 0 2.729743 0.733173 1.305677 12 6 0 2.253226 1.459226 0.057745 13 6 0 2.313080 0.656375 -1.188045 14 6 0 3.058051 -0.456010 -1.294596 15 6 0 3.811405 -0.950658 -0.159482 16 1 0 1.200049 1.814263 0.225386 17 1 0 1.844352 0.306778 1.854321 18 1 0 3.213994 1.477014 1.994181 19 1 0 4.220296 -0.756708 1.928385 20 1 0 1.746171 1.055025 -2.042662 21 1 0 3.123962 -1.025014 -2.234066 22 1 0 4.490740 -1.798367 -0.331846 23 1 0 2.880263 2.381515 -0.099221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5322040 0.3106270 0.2862510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.1275351530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998578 -0.052787 -0.005441 0.005029 Ang= -6.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948411285586E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 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 0.000011887 0.000464338 0.000003669 2 8 -0.000253391 -0.000485233 0.000023951 3 6 0.000147845 0.000089917 0.000032020 4 6 0.000160161 0.000038035 0.000061832 5 6 0.000113880 -0.000222765 0.000179490 6 1 -0.000065689 0.000066053 -0.000048554 7 1 0.000223197 0.000121535 -0.000319113 8 8 0.000010135 0.000032460 0.000066706 9 8 -0.000032086 -0.000019382 -0.000052577 10 6 0.000097208 -0.000004448 0.000057352 11 6 0.000793475 -0.000405418 0.000536161 12 6 -0.000118464 0.000342360 -0.000240021 13 6 -0.000219554 -0.000172283 0.000129114 14 6 0.000116784 -0.000057067 -0.000274176 15 6 -0.000305527 -0.000068641 0.000062025 16 1 -0.000025361 -0.000245710 -0.000023033 17 1 -0.000728846 0.000260837 -0.000364496 18 1 -0.000173155 0.000097272 0.000212268 19 1 0.000184850 0.000159373 -0.000156528 20 1 -0.000002636 -0.000027065 0.000047596 21 1 -0.000098028 -0.000018387 0.000033262 22 1 0.000051618 0.000072383 -0.000039191 23 1 0.000111697 -0.000018163 0.000072244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793475 RMS 0.000223128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891937 RMS 0.000219918 Search for a saddle point. Step number 42 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 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 --- -0.43922 0.00318 0.01045 0.01459 0.01571 Eigenvalues --- 0.02344 0.02464 0.02645 0.03222 0.03593 Eigenvalues --- 0.03791 0.03872 0.04257 0.04354 0.05552 Eigenvalues --- 0.05901 0.06081 0.07706 0.09228 0.10147 Eigenvalues --- 0.10855 0.10987 0.11532 0.12486 0.12964 Eigenvalues --- 0.14699 0.15324 0.15751 0.16530 0.19107 Eigenvalues --- 0.21369 0.22366 0.24306 0.28205 0.29799 Eigenvalues --- 0.30330 0.32077 0.32949 0.33606 0.34650 Eigenvalues --- 0.35179 0.35749 0.36373 0.36637 0.37051 Eigenvalues --- 0.37425 0.38743 0.40023 0.43494 0.44736 Eigenvalues --- 0.45775 0.48349 0.52594 0.55248 0.67591 Eigenvalues --- 0.75497 0.77704 0.80805 0.98839 1.18979 Eigenvalues --- 1.40020 4.67554 6.72511 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.48398 -0.40933 -0.39237 -0.29560 0.22369 A3 D9 A4 A6 R4 1 -0.20318 0.17872 0.13029 0.12892 -0.12690 RFO step: Lambda0=3.329904023D-07 Lambda=-1.26257482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06833928 RMS(Int)= 0.00082920 Iteration 2 RMS(Cart)= 0.00193807 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00002304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66432 0.00010 0.00000 0.00019 0.00018 2.66450 R2 2.82990 0.00028 0.00000 -0.00049 -0.00050 2.82940 R3 2.29872 -0.00005 0.00000 0.00022 0.00022 2.29894 R4 8.56271 -0.00025 0.00000 -0.05170 -0.05170 8.51101 R5 2.66213 0.00000 0.00000 -0.00041 -0.00040 2.66172 R6 2.82870 0.00003 0.00000 -0.00044 -0.00043 2.82828 R7 2.29932 -0.00005 0.00000 0.00002 0.00002 2.29933 R8 2.54907 -0.00009 0.00000 0.00019 0.00020 2.54926 R9 2.06030 0.00005 0.00000 0.00042 0.00042 2.06072 R10 2.06716 0.00019 0.00000 0.00121 0.00121 2.06837 R11 2.80352 -0.00007 0.00000 -0.00085 -0.00087 2.80266 R12 2.53749 0.00000 0.00000 -0.00024 -0.00024 2.53725 R13 2.07983 0.00002 0.00000 -0.00014 -0.00014 2.07969 R14 2.87310 0.00017 0.00000 0.00034 0.00032 2.87343 R15 2.12688 0.00015 0.00000 0.00176 0.00176 2.12864 R16 2.12276 0.00003 0.00000 0.00020 0.00020 2.12295 R17 2.80301 0.00001 0.00000 0.00122 0.00122 2.80422 R18 2.12402 0.00007 0.00000 -0.00012 -0.00012 2.12390 R19 2.12830 0.00000 0.00000 -0.00042 -0.00042 2.12788 R20 2.53796 -0.00015 0.00000 0.00000 0.00002 2.53798 R21 2.07928 -0.00002 0.00000 -0.00014 -0.00014 2.07914 R22 2.73893 0.00015 0.00000 0.00104 0.00106 2.73999 R23 2.07931 -0.00003 0.00000 -0.00021 -0.00021 2.07911 R24 2.07854 -0.00001 0.00000 -0.00003 -0.00003 2.07851 A1 1.88907 0.00014 0.00000 0.00076 0.00080 1.88986 A2 2.04078 -0.00012 0.00000 -0.00058 -0.00060 2.04018 A3 2.27186 0.00017 0.00000 -0.00649 -0.00660 2.26527 A4 2.35334 -0.00003 0.00000 -0.00017 -0.00021 2.35312 A5 0.84157 0.00000 0.00000 0.01130 0.01138 0.85295 A6 1.71452 0.00000 0.00000 -0.00102 -0.00100 1.71352 A7 1.87706 -0.00023 0.00000 -0.00048 -0.00052 1.87654 A8 1.88903 0.00019 0.00000 0.00009 0.00009 1.88911 A9 2.04319 -0.00013 0.00000 -0.00048 -0.00048 2.04272 A10 2.35096 -0.00005 0.00000 0.00039 0.00039 2.35135 A11 1.88579 0.00003 0.00000 0.00053 0.00053 1.88632 A12 2.12454 -0.00008 0.00000 -0.00233 -0.00233 2.12221 A13 2.27286 0.00005 0.00000 0.00180 0.00180 2.27466 A14 1.88380 -0.00014 0.00000 -0.00085 -0.00087 1.88292 A15 2.12577 0.00044 0.00000 0.00877 0.00878 2.13455 A16 2.27362 -0.00030 0.00000 -0.00792 -0.00791 2.26571 A17 2.14019 -0.00016 0.00000 -0.00228 -0.00234 2.13785 A18 2.01963 0.00006 0.00000 0.00070 0.00072 2.02035 A19 2.12266 0.00010 0.00000 0.00176 0.00178 2.12444 A20 2.00172 0.00006 0.00000 -0.00156 -0.00162 2.00010 A21 1.87145 0.00042 0.00000 0.01097 0.01100 1.88245 A22 1.90925 -0.00008 0.00000 0.00130 0.00133 1.91057 A23 1.91185 -0.00064 0.00000 -0.00739 -0.00737 1.90447 A24 1.89861 0.00015 0.00000 0.00368 0.00368 1.90229 A25 1.86629 0.00009 0.00000 -0.00754 -0.00756 1.85874 A26 2.00232 0.00000 0.00000 -0.00301 -0.00309 1.99923 A27 1.89874 0.00011 0.00000 0.00206 0.00208 1.90082 A28 1.90812 0.00001 0.00000 0.00071 0.00072 1.90884 A29 1.91139 -0.00019 0.00000 -0.00294 -0.00292 1.90847 A30 1.87939 0.00001 0.00000 -0.00067 -0.00065 1.87874 A31 1.85854 0.00006 0.00000 0.00441 0.00440 1.86294 A32 2.13806 -0.00005 0.00000 -0.00101 -0.00103 2.13702 A33 2.02133 0.00006 0.00000 0.00133 0.00134 2.02267 A34 2.12264 -0.00002 0.00000 -0.00048 -0.00046 2.12218 A35 2.10465 -0.00001 0.00000 -0.00066 -0.00066 2.10399 A36 2.12855 -0.00001 0.00000 0.00050 0.00050 2.12904 A37 2.04999 0.00002 0.00000 0.00017 0.00017 2.05015 A38 2.10287 0.00013 0.00000 0.00031 0.00027 2.10315 A39 2.13002 -0.00010 0.00000 0.00060 0.00059 2.13061 A40 2.05029 -0.00003 0.00000 -0.00087 -0.00088 2.04941 A41 2.21763 -0.00189 0.00000 -0.00400 -0.00400 2.21363 D1 0.00865 -0.00014 0.00000 -0.00604 -0.00604 0.00261 D2 -3.13416 -0.00003 0.00000 -0.00018 -0.00018 -3.13434 D3 0.88504 -0.00007 0.00000 0.01147 0.01146 0.89650 D4 -0.00705 0.00014 0.00000 0.00185 0.00186 -0.00519 D5 3.13244 0.00009 0.00000 0.00358 0.00360 3.13604 D6 3.13609 0.00000 0.00000 -0.00551 -0.00552 3.13057 D7 -0.00761 -0.00005 0.00000 -0.00378 -0.00378 -0.01139 D8 -2.24196 0.00004 0.00000 0.01458 0.01455 -2.22741 D9 0.89752 -0.00001 0.00000 0.01631 0.01629 0.91381 D10 -2.06557 -0.00005 0.00000 -0.02151 -0.02147 -2.08704 D11 -0.70132 0.00001 0.00000 -0.00129 -0.00135 -0.70267 D12 1.84161 -0.00003 0.00000 -0.01207 -0.01205 1.82956 D13 -0.00714 0.00009 0.00000 0.00776 0.00775 0.00061 D14 3.13479 0.00009 0.00000 0.00922 0.00922 -3.13918 D15 0.00277 0.00000 0.00000 -0.00672 -0.00672 -0.00395 D16 -3.13862 0.00000 0.00000 -0.00579 -0.00579 3.13878 D17 -3.13925 0.00000 0.00000 -0.00855 -0.00855 3.13538 D18 0.00255 0.00000 0.00000 -0.00762 -0.00762 -0.00507 D19 0.00254 -0.00008 0.00000 0.00288 0.00288 0.00542 D20 -3.13670 -0.00003 0.00000 0.00093 0.00093 -3.13577 D21 -3.13928 -0.00008 0.00000 0.00185 0.00184 -3.13744 D22 0.00466 -0.00003 0.00000 -0.00011 -0.00011 0.00455 D23 -0.30024 0.00000 0.00000 -0.02237 -0.02237 -0.32261 D24 1.82676 -0.00046 0.00000 -0.02478 -0.02479 1.80197 D25 -2.43852 -0.00017 0.00000 -0.02707 -0.02706 -2.46558 D26 2.88131 0.00000 0.00000 -0.02740 -0.02740 2.85391 D27 -1.27488 -0.00046 0.00000 -0.02981 -0.02982 -1.30470 D28 0.74303 -0.00018 0.00000 -0.03211 -0.03209 0.71094 D29 0.02564 -0.00006 0.00000 0.00876 0.00875 0.03439 D30 -3.11178 -0.00004 0.00000 -0.00279 -0.00280 -3.11458 D31 3.12495 -0.00006 0.00000 0.01405 0.01405 3.13900 D32 -0.01246 -0.00004 0.00000 0.00250 0.00250 -0.00996 D33 0.42143 0.00010 0.00000 0.02270 0.02270 0.44414 D34 2.56877 -0.00007 0.00000 0.01832 0.01831 2.58708 D35 -1.69136 0.00007 0.00000 0.02511 0.02512 -1.66623 D36 -1.68342 -0.00001 0.00000 0.01505 0.01505 -1.66837 D37 0.46392 -0.00018 0.00000 0.01066 0.01066 0.47458 D38 2.48697 -0.00004 0.00000 0.01746 0.01747 2.50445 D39 2.56545 0.00015 0.00000 0.02612 0.02612 2.59157 D40 -1.57040 -0.00001 0.00000 0.02173 0.02173 -1.54867 D41 0.45266 0.00013 0.00000 0.02853 0.02854 0.48120 D42 -1.62989 0.00024 0.00000 0.07426 0.07429 -1.55560 D43 0.55241 0.00019 0.00000 0.07484 0.07478 0.62719 D44 2.60704 0.00007 0.00000 0.07106 0.07109 2.67813 D45 -0.31231 -0.00009 0.00000 -0.01151 -0.01149 -0.32380 D46 2.88011 -0.00005 0.00000 -0.00806 -0.00805 2.87206 D47 -2.45284 -0.00009 0.00000 -0.00978 -0.00977 -2.46261 D48 0.73958 -0.00004 0.00000 -0.00634 -0.00633 0.73325 D49 1.81616 -0.00006 0.00000 -0.01309 -0.01309 1.80308 D50 -1.27460 -0.00002 0.00000 -0.00965 -0.00965 -1.28424 D51 0.03803 0.00005 0.00000 -0.00218 -0.00217 0.03586 D52 -3.10295 0.00001 0.00000 -0.00286 -0.00286 -3.10581 D53 3.12588 0.00000 0.00000 -0.00577 -0.00576 3.12013 D54 -0.01510 -0.00004 0.00000 -0.00645 -0.00645 -0.02154 D55 0.12021 0.00005 0.00000 0.00437 0.00436 0.12458 D56 -3.02537 0.00002 0.00000 0.01541 0.01540 -3.00998 D57 -3.02197 0.00009 0.00000 0.00502 0.00503 -3.01694 D58 0.11563 0.00006 0.00000 0.01606 0.01606 0.13169 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.264010 0.001800 NO RMS Displacement 0.068277 0.001200 NO Predicted change in Energy=-6.493523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228427 -1.608940 0.820060 2 8 0 -4.505342 -1.853944 0.274593 3 6 0 -4.477559 -1.441146 -1.071796 4 6 0 -3.109296 -0.914159 -1.372014 5 6 0 -2.368380 -1.009040 -0.248683 6 1 0 -2.846776 -0.536550 -2.360779 7 1 0 -1.327118 -0.723155 -0.069668 8 8 0 -5.503364 -1.574373 -1.712471 9 8 0 -3.060342 -1.913462 1.985821 10 6 0 1.277892 1.935264 1.360992 11 6 0 0.275454 2.278445 0.323236 12 6 0 0.367098 1.445176 -0.945362 13 6 0 0.976200 0.104787 -0.759873 14 6 0 1.728110 -0.203179 0.309497 15 6 0 1.941240 0.767925 1.364896 16 1 0 -0.662806 1.329216 -1.380161 17 1 0 -0.748035 2.150076 0.775814 18 1 0 0.371527 3.365054 0.054685 19 1 0 1.422371 2.685566 2.153031 20 1 0 0.819547 -0.611754 -1.579958 21 1 0 2.203400 -1.188881 0.423365 22 1 0 2.665109 0.510107 2.151865 23 1 0 0.982034 1.996555 -1.710713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409990 0.000000 3 C 2.273236 1.408523 0.000000 4 C 2.302630 2.354454 1.496659 0.000000 5 C 1.497255 2.356753 2.304965 1.349012 0.000000 6 H 3.378375 3.381057 2.266985 1.090487 2.216542 7 H 2.278423 3.390915 3.383053 2.215570 1.094534 8 O 3.404445 2.241122 1.216754 2.506662 3.505767 9 O 1.216546 2.240506 3.403029 3.503721 2.507946 10 C 5.758550 6.998868 7.102380 5.902199 4.955328 11 C 5.256975 6.319416 6.194562 4.952084 4.257290 12 C 5.037077 6.009422 5.640703 4.223010 3.740505 13 C 4.807488 5.912195 5.677208 4.254909 3.562043 14 C 5.177267 6.448423 6.476948 5.170442 4.212150 15 C 5.715924 7.044244 7.212380 5.985649 4.932957 16 H 4.478409 5.256976 4.724652 3.319355 3.107519 17 H 4.503832 5.513688 5.497262 4.424733 3.695285 18 H 6.187576 7.146338 6.919693 5.697655 5.170283 19 H 6.469120 7.698926 7.889134 6.776428 5.812757 20 H 4.810464 5.773806 5.385671 3.945947 3.477501 21 H 5.462468 6.743267 6.850865 5.614588 4.624410 22 H 6.402955 7.779991 8.075709 6.913032 5.779832 23 H 6.093636 6.991357 6.483298 5.032490 4.732485 6 7 8 9 10 6 H 0.000000 7 H 2.755607 0.000000 8 O 2.924866 4.567757 0.000000 9 O 4.564474 2.940396 4.445301 0.000000 10 C 6.080652 3.987487 8.230988 5.832956 0.000000 11 C 4.987630 3.425232 7.237614 5.609261 1.483102 12 C 4.032323 2.887709 6.645936 5.623133 2.527647 13 C 4.193967 2.543059 6.761049 5.282598 2.817752 14 C 5.307645 3.122268 7.633004 5.353914 2.425134 15 C 6.205433 3.868262 8.389200 5.708871 1.342657 16 H 3.035197 2.524070 5.654402 5.252902 3.412846 17 H 4.632590 3.050513 6.532706 4.829412 2.119659 18 H 5.604861 4.428805 7.876239 6.585571 2.138278 19 H 6.998724 4.911156 9.003055 6.424464 1.100524 20 H 3.749302 2.627081 6.397140 5.427961 3.917469 21 H 5.803556 3.595071 8.006535 5.538345 3.390573 22 H 7.200022 4.732232 9.273732 6.219489 2.140309 23 H 4.636701 3.927090 7.403507 6.730037 3.086529 11 12 13 14 15 11 C 0.000000 12 C 1.520551 0.000000 13 C 2.527639 1.483931 0.000000 14 C 2.875562 2.478729 1.343043 0.000000 15 C 2.478219 2.876436 2.426045 1.449943 0.000000 16 H 2.164008 1.123921 2.137832 3.304491 3.825107 17 H 1.126426 2.168606 3.084562 3.447688 3.080512 18 H 1.123418 2.164728 3.414451 3.825903 3.305409 19 H 2.197571 3.500315 3.917205 3.440486 2.137225 20 H 3.503061 2.199632 1.100232 2.135991 3.440039 21 H 3.968545 3.490512 2.140011 1.100215 2.187303 22 H 3.490180 3.968378 3.390415 2.186564 1.099899 23 H 2.171558 1.126023 2.117290 3.078427 3.448040 16 17 18 19 20 16 H 0.000000 17 H 2.308529 0.000000 18 H 2.696899 1.802670 0.000000 19 H 4.321006 2.625669 2.443160 0.000000 20 H 2.450440 3.954071 4.322937 5.017063 0.000000 21 H 4.220030 4.470326 4.922398 4.314289 2.502284 22 H 4.921500 4.028966 4.220119 2.505399 4.311748 23 H 1.805576 3.033072 2.315629 3.949323 2.616635 21 22 23 21 H 0.000000 22 H 2.467275 0.000000 23 H 4.024056 4.467861 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.995424 -1.192444 0.041766 2 8 0 -3.315184 -0.730987 0.224419 3 6 0 -3.309367 0.662450 0.018906 4 6 0 -1.910527 1.081752 -0.308843 5 6 0 -1.128947 -0.017635 -0.291118 6 1 0 -1.659089 2.123194 -0.512160 7 1 0 -0.054426 -0.116672 -0.474423 8 8 0 -4.371750 1.243553 0.137874 9 8 0 -1.807038 -2.387108 0.173189 10 6 0 3.635398 -0.457742 0.998303 11 6 0 2.744269 0.679678 1.332604 12 6 0 2.269776 1.485571 0.133659 13 6 0 2.246800 0.732916 -1.145025 14 6 0 2.936293 -0.405760 -1.323297 15 6 0 3.709584 -0.976719 -0.237773 16 1 0 1.242019 1.886722 0.348116 17 1 0 1.848857 0.268157 1.878245 18 1 0 3.267612 1.366748 2.051015 19 1 0 4.211502 -0.876556 1.837263 20 1 0 1.670599 1.191785 -1.962303 21 1 0 2.940272 -0.940169 -2.284996 22 1 0 4.354271 -1.836383 -0.472580 23 1 0 2.943026 2.377110 -0.007128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5169167 0.3196141 0.2933505 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.4219358960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.014138 -0.002544 0.001826 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948906560878E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9979 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 0.000590461 -0.000226645 0.000371848 2 8 -0.000136913 -0.000087220 0.000303616 3 6 0.000043200 -0.000023712 -0.000068527 4 6 -0.000254294 0.000226682 -0.000302152 5 6 0.000019601 0.000034295 -0.000657276 6 1 0.000072896 0.000055160 0.000162395 7 1 -0.000131006 -0.000099310 0.000341495 8 8 -0.000049766 -0.000054586 -0.000088713 9 8 -0.000112398 0.000226255 -0.000107272 10 6 -0.000341943 0.000105020 0.000060926 11 6 -0.000823527 -0.000000080 -0.000372257 12 6 0.000424310 -0.000219327 -0.000109332 13 6 0.000130055 0.000089410 0.000034627 14 6 -0.000283896 0.000087537 0.000360285 15 6 0.000457061 -0.000241708 -0.000398244 16 1 0.000111001 0.000160073 -0.000003904 17 1 0.000228423 0.000060133 0.000509306 18 1 0.000290549 -0.000079042 -0.000150244 19 1 0.000001326 -0.000080559 0.000091268 20 1 -0.000060023 0.000007695 -0.000029805 21 1 0.000050157 -0.000008566 -0.000002783 22 1 -0.000111116 0.000001721 0.000112850 23 1 -0.000114156 0.000066777 -0.000058107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823527 RMS 0.000239711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540889 RMS 0.000143608 Search for a saddle point. Step number 43 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 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 --- -0.43777 0.00220 0.01097 0.01419 0.01574 Eigenvalues --- 0.02311 0.02419 0.02643 0.03254 0.03589 Eigenvalues --- 0.03736 0.03860 0.04252 0.04386 0.05523 Eigenvalues --- 0.05936 0.06080 0.07694 0.09219 0.10138 Eigenvalues --- 0.10856 0.10973 0.11528 0.12485 0.12965 Eigenvalues --- 0.14733 0.15305 0.15728 0.16560 0.19123 Eigenvalues --- 0.21337 0.22366 0.24319 0.28151 0.29805 Eigenvalues --- 0.30356 0.32079 0.32957 0.33702 0.34643 Eigenvalues --- 0.35184 0.35745 0.36396 0.36637 0.37050 Eigenvalues --- 0.37415 0.38740 0.40029 0.43442 0.44731 Eigenvalues --- 0.45771 0.48302 0.52593 0.55243 0.67674 Eigenvalues --- 0.75500 0.77789 0.80834 0.98819 1.18974 Eigenvalues --- 1.39998 4.67915 6.73235 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.48587 -0.41157 -0.39753 -0.29950 0.22674 A3 D9 A4 A6 R4 1 -0.20430 0.18349 0.12960 0.12793 -0.12629 RFO step: Lambda0=8.008657533D-07 Lambda=-2.08766796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01447132 RMS(Int)= 0.00005153 Iteration 2 RMS(Cart)= 0.00009234 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66450 0.00010 0.00000 0.00012 0.00012 2.66461 R2 2.82940 0.00011 0.00000 0.00088 0.00088 2.83029 R3 2.29894 -0.00017 0.00000 -0.00004 -0.00004 2.29889 R4 8.51101 -0.00007 0.00000 -0.01349 -0.01349 8.49752 R5 2.66172 0.00026 0.00000 0.00050 0.00050 2.66222 R6 2.82828 0.00008 0.00000 -0.00016 -0.00016 2.82812 R7 2.29933 0.00009 0.00000 -0.00003 -0.00003 2.29930 R8 2.54926 0.00015 0.00000 0.00003 0.00003 2.54930 R9 2.06072 -0.00011 0.00000 -0.00042 -0.00042 2.06030 R10 2.06837 -0.00009 0.00000 -0.00010 -0.00010 2.06827 R11 2.80266 0.00002 0.00000 0.00039 0.00039 2.80304 R12 2.53725 0.00017 0.00000 0.00063 0.00063 2.53788 R13 2.07969 0.00001 0.00000 0.00008 0.00008 2.07977 R14 2.87343 0.00006 0.00000 0.00097 0.00097 2.87439 R15 2.12864 -0.00007 0.00000 -0.00140 -0.00140 2.12724 R16 2.12295 -0.00002 0.00000 -0.00020 -0.00020 2.12275 R17 2.80422 0.00000 0.00000 -0.00047 -0.00047 2.80375 R18 2.12390 -0.00012 0.00000 0.00013 0.00013 2.12404 R19 2.12788 0.00001 0.00000 -0.00004 -0.00004 2.12783 R20 2.53798 0.00004 0.00000 0.00026 0.00026 2.53824 R21 2.07914 0.00003 0.00000 0.00008 0.00008 2.07922 R22 2.73999 -0.00028 0.00000 -0.00108 -0.00108 2.73892 R23 2.07911 0.00003 0.00000 0.00019 0.00019 2.07929 R24 2.07851 0.00001 0.00000 0.00003 0.00003 2.07854 A1 1.88986 -0.00006 0.00000 -0.00039 -0.00039 1.88947 A2 2.04018 -0.00006 0.00000 -0.00094 -0.00094 2.03924 A3 2.26527 0.00011 0.00000 0.00026 0.00027 2.26553 A4 2.35312 0.00012 0.00000 0.00135 0.00135 2.35447 A5 0.85295 0.00007 0.00000 0.00151 0.00152 0.85446 A6 1.71352 -0.00008 0.00000 -0.00252 -0.00252 1.71100 A7 1.87654 0.00000 0.00000 -0.00010 -0.00010 1.87645 A8 1.88911 0.00002 0.00000 0.00046 0.00046 1.88958 A9 2.04272 0.00002 0.00000 0.00000 0.00000 2.04271 A10 2.35135 -0.00004 0.00000 -0.00046 -0.00046 2.35089 A11 1.88632 -0.00009 0.00000 -0.00041 -0.00041 1.88591 A12 2.12221 0.00018 0.00000 0.00252 0.00252 2.12473 A13 2.27466 -0.00009 0.00000 -0.00212 -0.00212 2.27254 A14 1.88292 0.00012 0.00000 0.00044 0.00044 1.88337 A15 2.13455 -0.00044 0.00000 -0.00432 -0.00433 2.13023 A16 2.26571 0.00032 0.00000 0.00388 0.00387 2.26958 A17 2.13785 0.00005 0.00000 0.00043 0.00043 2.13829 A18 2.02035 0.00007 0.00000 0.00076 0.00076 2.02110 A19 2.12444 -0.00011 0.00000 -0.00121 -0.00121 2.12324 A20 2.00010 -0.00004 0.00000 -0.00153 -0.00153 1.99857 A21 1.88245 -0.00054 0.00000 -0.00320 -0.00320 1.87925 A22 1.91057 0.00007 0.00000 -0.00036 -0.00036 1.91021 A23 1.90447 0.00052 0.00000 0.00356 0.00356 1.90803 A24 1.90229 -0.00016 0.00000 -0.00229 -0.00230 1.90000 A25 1.85874 0.00018 0.00000 0.00432 0.00432 1.86305 A26 1.99923 -0.00009 0.00000 0.00042 0.00042 1.99965 A27 1.90082 -0.00002 0.00000 -0.00154 -0.00154 1.89928 A28 1.90884 0.00000 0.00000 -0.00022 -0.00022 1.90862 A29 1.90847 0.00003 0.00000 0.00105 0.00105 1.90952 A30 1.87874 0.00016 0.00000 0.00074 0.00074 1.87949 A31 1.86294 -0.00008 0.00000 -0.00049 -0.00049 1.86244 A32 2.13702 0.00010 0.00000 -0.00028 -0.00028 2.13675 A33 2.02267 -0.00010 0.00000 -0.00043 -0.00043 2.02224 A34 2.12218 0.00001 0.00000 0.00075 0.00075 2.12293 A35 2.10399 0.00001 0.00000 -0.00022 -0.00022 2.10376 A36 2.12904 0.00001 0.00000 0.00012 0.00012 2.12916 A37 2.05015 -0.00002 0.00000 0.00010 0.00010 2.05026 A38 2.10315 -0.00005 0.00000 0.00015 0.00015 2.10330 A39 2.13061 -0.00005 0.00000 -0.00159 -0.00159 2.12902 A40 2.04941 0.00010 0.00000 0.00147 0.00146 2.05087 A41 2.21363 -0.00051 0.00000 0.00487 0.00487 2.21849 D1 0.00261 -0.00002 0.00000 -0.00301 -0.00301 -0.00040 D2 -3.13434 -0.00009 0.00000 -0.00711 -0.00710 -3.14144 D3 0.89650 -0.00001 0.00000 -0.00138 -0.00138 0.89512 D4 -0.00519 0.00010 0.00000 0.00303 0.00303 -0.00215 D5 3.13604 0.00001 0.00000 -0.00082 -0.00081 3.13523 D6 3.13057 0.00019 0.00000 0.00818 0.00818 3.13875 D7 -0.01139 0.00010 0.00000 0.00433 0.00434 -0.00705 D8 -2.22741 -0.00008 0.00000 0.00272 0.00272 -2.22470 D9 0.91381 -0.00017 0.00000 -0.00113 -0.00112 0.91269 D10 -2.08704 -0.00018 0.00000 -0.00106 -0.00105 -2.08809 D11 -0.70267 -0.00032 0.00000 -0.00045 -0.00045 -0.70312 D12 1.82956 -0.00009 0.00000 0.00361 0.00360 1.83316 D13 0.00061 -0.00005 0.00000 0.00195 0.00195 0.00257 D14 -3.13918 -0.00001 0.00000 0.00283 0.00283 -3.13635 D15 -0.00395 0.00012 0.00000 -0.00005 -0.00005 -0.00400 D16 3.13878 0.00007 0.00000 0.00124 0.00124 3.14002 D17 3.13538 0.00007 0.00000 -0.00115 -0.00115 3.13423 D18 -0.00507 0.00002 0.00000 0.00014 0.00014 -0.00493 D19 0.00542 -0.00013 0.00000 -0.00177 -0.00177 0.00365 D20 -3.13577 -0.00003 0.00000 0.00247 0.00248 -3.13329 D21 -3.13744 -0.00007 0.00000 -0.00320 -0.00320 -3.14065 D22 0.00455 0.00003 0.00000 0.00104 0.00105 0.00560 D23 -0.32261 -0.00008 0.00000 0.00024 0.00024 -0.32237 D24 1.80197 0.00016 0.00000 0.00144 0.00144 1.80341 D25 -2.46558 0.00011 0.00000 0.00461 0.00462 -2.46096 D26 2.85391 -0.00006 0.00000 0.00075 0.00074 2.85465 D27 -1.30470 0.00017 0.00000 0.00194 0.00194 -1.30276 D28 0.71094 0.00013 0.00000 0.00512 0.00512 0.71606 D29 0.03439 0.00000 0.00000 -0.00236 -0.00236 0.03203 D30 -3.11458 0.00010 0.00000 0.00288 0.00288 -3.11170 D31 3.13900 -0.00001 0.00000 -0.00285 -0.00285 3.13615 D32 -0.00996 0.00009 0.00000 0.00239 0.00239 -0.00757 D33 0.44414 0.00003 0.00000 0.00237 0.00237 0.44651 D34 2.58708 0.00000 0.00000 0.00287 0.00286 2.58995 D35 -1.66623 -0.00011 0.00000 0.00129 0.00129 -1.66494 D36 -1.66837 0.00038 0.00000 0.00491 0.00491 -1.66346 D37 0.47458 0.00034 0.00000 0.00540 0.00540 0.47998 D38 2.50445 0.00023 0.00000 0.00383 0.00383 2.50827 D39 2.59157 -0.00003 0.00000 -0.00094 -0.00093 2.59063 D40 -1.54867 -0.00007 0.00000 -0.00044 -0.00044 -1.54911 D41 0.48120 -0.00018 0.00000 -0.00202 -0.00202 0.47918 D42 -1.55560 0.00000 0.00000 0.01554 0.01554 -1.54006 D43 0.62719 -0.00008 0.00000 0.01384 0.01383 0.64102 D44 2.67813 0.00009 0.00000 0.01533 0.01534 2.69347 D45 -0.32380 0.00002 0.00000 -0.00308 -0.00308 -0.32688 D46 2.87206 -0.00005 0.00000 -0.00404 -0.00404 2.86802 D47 -2.46261 0.00009 0.00000 -0.00217 -0.00217 -2.46478 D48 0.73325 0.00001 0.00000 -0.00313 -0.00313 0.73012 D49 1.80308 0.00007 0.00000 -0.00253 -0.00253 1.80054 D50 -1.28424 0.00000 0.00000 -0.00350 -0.00350 -1.28774 D51 0.03586 -0.00010 0.00000 0.00066 0.00066 0.03651 D52 -3.10581 -0.00002 0.00000 0.00206 0.00206 -3.10375 D53 3.12013 -0.00002 0.00000 0.00164 0.00164 3.12177 D54 -0.02154 0.00005 0.00000 0.00304 0.00304 -0.01850 D55 0.12458 0.00009 0.00000 0.00216 0.00216 0.12673 D56 -3.00998 0.00000 0.00000 -0.00284 -0.00284 -3.01282 D57 -3.01694 0.00002 0.00000 0.00081 0.00081 -3.01613 D58 0.13169 -0.00007 0.00000 -0.00418 -0.00419 0.12751 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.040996 0.001800 NO RMS Displacement 0.014472 0.001200 NO Predicted change in Energy=-1.005178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228537 -1.601767 0.830840 2 8 0 -4.503320 -1.851287 0.282281 3 6 0 -4.470723 -1.447252 -1.066930 4 6 0 -3.101141 -0.923758 -1.366827 5 6 0 -2.363889 -1.012090 -0.240533 6 1 0 -2.833318 -0.551493 -2.355948 7 1 0 -1.323886 -0.725630 -0.055529 8 8 0 -5.494897 -1.582571 -1.709742 9 8 0 -3.067905 -1.891768 2.001320 10 6 0 1.267234 1.926133 1.363330 11 6 0 0.273420 2.280461 0.320744 12 6 0 0.374888 1.456463 -0.953760 13 6 0 0.977219 0.112611 -0.773287 14 6 0 1.720331 -0.205435 0.299449 15 6 0 1.928696 0.757337 1.362621 16 1 0 -0.651656 1.348940 -1.398734 17 1 0 -0.751622 2.150719 0.767536 18 1 0 0.377229 3.367983 0.059303 19 1 0 1.407238 2.668497 2.163672 20 1 0 0.822471 -0.597630 -1.599249 21 1 0 2.192663 -1.193120 0.409338 22 1 0 2.643574 0.492002 2.155315 23 1 0 0.998467 2.012243 -1.708832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410053 0.000000 3 C 2.273419 1.408786 0.000000 4 C 2.303402 2.354988 1.496575 0.000000 5 C 1.497723 2.356852 2.304571 1.349030 0.000000 6 H 3.378593 3.382104 2.268270 1.090263 2.215287 7 H 2.276172 3.389693 3.383231 2.217519 1.094482 8 O 3.404602 2.241337 1.216738 2.506330 3.505315 9 O 1.216523 2.239899 3.402889 3.504648 2.509059 10 C 5.739475 6.981179 7.085904 5.887133 4.938682 11 C 5.253151 6.315858 6.190991 4.950008 4.255740 12 C 5.051954 6.022119 5.650160 4.233067 3.755442 13 C 4.816710 5.916707 5.674458 4.249632 3.565359 14 C 5.169469 6.437620 6.460515 5.151607 4.197990 15 C 5.696070 7.024448 7.191349 5.964497 4.911950 16 H 4.507548 5.282289 4.744898 3.341580 3.138094 17 H 4.496695 5.506974 5.490207 4.419068 3.690389 18 H 6.188314 7.149143 6.925137 5.705431 5.175777 19 H 6.442205 7.674814 7.869346 6.759749 5.792091 20 H 4.829523 5.785833 5.387312 3.943998 3.488664 21 H 5.452894 6.729451 6.829690 5.590320 4.606220 22 H 6.373365 7.750957 8.047160 6.885609 5.751266 23 H 6.113801 7.011494 6.503244 5.054094 4.754780 6 7 8 9 10 6 H 0.000000 7 H 2.756925 0.000000 8 O 2.926552 4.568161 0.000000 9 O 4.564773 2.938045 4.444983 0.000000 10 C 6.065162 3.969750 8.214693 5.811784 0.000000 11 C 4.983619 3.424844 7.233213 5.603239 1.483307 12 C 4.036161 2.907608 6.652940 5.638792 2.527010 13 C 4.179239 2.552041 6.755655 5.298964 2.817465 14 C 5.282670 3.108676 7.615304 5.354185 2.425021 15 C 6.182036 3.845729 8.368053 5.691372 1.342989 16 H 3.047548 2.561237 5.669873 5.282122 3.412373 17 H 4.625101 3.046032 6.524800 4.819657 2.116882 18 H 5.612783 4.434484 7.881584 6.580681 2.138112 19 H 6.984097 4.889171 8.984118 6.391344 1.100569 20 H 3.733566 2.646943 6.394643 5.456549 3.917151 21 H 5.772259 3.577815 7.983780 5.540405 3.390613 22 H 7.171940 4.702255 9.245389 6.190886 2.139693 23 H 4.655542 3.952554 7.422026 6.748475 3.085099 11 12 13 14 15 11 C 0.000000 12 C 1.521063 0.000000 13 C 2.528204 1.483682 0.000000 14 C 2.876402 2.478438 1.343179 0.000000 15 C 2.478983 2.875538 2.425507 1.449373 0.000000 16 H 2.163355 1.123991 2.138441 3.305485 3.825349 17 H 1.125685 2.171147 3.084950 3.446900 3.078920 18 H 1.123312 2.163380 3.413304 3.825037 3.304718 19 H 2.198294 3.500451 3.917040 3.439889 2.136851 20 H 3.503034 2.199155 1.100274 2.136591 3.439818 21 H 3.969522 3.490362 2.140289 1.100315 2.186940 22 H 3.490253 3.967804 3.390780 2.187015 1.099916 23 H 2.171823 1.126000 2.117616 3.077722 3.445859 16 17 18 19 20 16 H 0.000000 17 H 2.312049 0.000000 18 H 2.694626 1.804890 0.000000 19 H 4.320997 2.622588 2.445111 0.000000 20 H 2.449979 3.953842 4.321472 5.016883 0.000000 21 H 4.221534 4.469718 4.921583 4.313544 2.503289 22 H 4.921804 4.025497 4.219105 2.503143 4.312826 23 H 1.805281 3.035521 2.313065 3.948930 2.618095 21 22 23 21 H 0.000000 22 H 2.468074 0.000000 23 H 4.023319 4.466446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.994274 -1.193481 0.034438 2 8 0 -3.313433 -0.730202 0.217304 3 6 0 -3.304037 0.664675 0.020056 4 6 0 -1.904407 1.082968 -0.305216 5 6 0 -1.125566 -0.018468 -0.293990 6 1 0 -1.647989 2.124314 -0.501486 7 1 0 -0.051260 -0.122995 -0.475187 8 8 0 -4.364738 1.247900 0.143402 9 8 0 -1.808468 -2.388418 0.166832 10 6 0 3.620502 -0.484307 0.989917 11 6 0 2.744082 0.659303 1.342401 12 6 0 2.283750 1.490961 0.154936 13 6 0 2.250776 0.759002 -1.135204 14 6 0 2.925637 -0.385651 -1.331322 15 6 0 3.690551 -0.983225 -0.254989 16 1 0 1.262197 1.904375 0.376008 17 1 0 1.844713 0.247662 1.879852 18 1 0 3.277372 1.328885 2.069788 19 1 0 4.189164 -0.926298 1.822095 20 1 0 1.679475 1.238005 -1.944385 21 1 0 2.924312 -0.904216 -2.301777 22 1 0 4.322633 -1.849147 -0.500891 23 1 0 2.970400 2.374510 0.029517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5107596 0.3205729 0.2940214 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.4728971385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005347 -0.000008 0.000773 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948990181806E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9979 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 0.000276714 0.000006809 0.000033009 2 8 -0.000076686 0.000044360 -0.000062890 3 6 -0.000014022 -0.000073887 0.000013984 4 6 0.000086647 0.000173207 0.000213145 5 6 -0.000116081 -0.000013873 0.000110559 6 1 -0.000074172 -0.000002340 -0.000060363 7 1 -0.000028902 -0.000052382 -0.000081385 8 8 -0.000089082 -0.000109593 -0.000089154 9 8 0.000127271 0.000109671 -0.000154577 10 6 0.000016862 -0.000116675 0.000089308 11 6 0.000297670 -0.000361726 -0.000498913 12 6 -0.000185034 0.000110056 0.000147679 13 6 0.000087526 -0.000036672 0.000104593 14 6 -0.000170120 -0.000149588 -0.000136246 15 6 -0.000001150 0.000308283 0.000161759 16 1 0.000182036 0.000034602 -0.000020735 17 1 -0.000244432 0.000152445 0.000216025 18 1 0.000008739 0.000017716 0.000037605 19 1 -0.000039915 -0.000024274 0.000007444 20 1 0.000023846 0.000000372 0.000020877 21 1 -0.000041953 0.000015973 -0.000000479 22 1 0.000024196 -0.000052209 -0.000025765 23 1 -0.000049958 0.000019724 -0.000025479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498913 RMS 0.000134702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000836086 RMS 0.000113324 Search for a saddle point. Step number 44 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 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 --- -0.43392 -0.00035 0.01095 0.01381 0.01575 Eigenvalues --- 0.02300 0.02426 0.02653 0.03314 0.03582 Eigenvalues --- 0.03758 0.03867 0.04248 0.04422 0.05513 Eigenvalues --- 0.05949 0.06122 0.07694 0.09206 0.10128 Eigenvalues --- 0.10884 0.10965 0.11528 0.12487 0.12984 Eigenvalues --- 0.14732 0.15302 0.15711 0.16565 0.19127 Eigenvalues --- 0.21291 0.22367 0.24279 0.28082 0.29794 Eigenvalues --- 0.30345 0.32081 0.32954 0.33655 0.34628 Eigenvalues --- 0.35183 0.35744 0.36376 0.36637 0.37046 Eigenvalues --- 0.37398 0.38741 0.40028 0.43421 0.44736 Eigenvalues --- 0.45771 0.48245 0.52591 0.55243 0.67697 Eigenvalues --- 0.75515 0.77783 0.80831 0.98793 1.18971 Eigenvalues --- 1.39982 4.67816 6.73258 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.48660 0.40854 0.39904 0.29646 -0.22918 A3 D9 R4 A4 A6 1 0.20357 -0.18431 0.13586 -0.13100 -0.12408 RFO step: Lambda0=7.042315173D-07 Lambda=-3.56532909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17989742 RMS(Int)= 0.02529587 Iteration 2 RMS(Cart)= 0.13901031 RMS(Int)= 0.00384711 Iteration 3 RMS(Cart)= 0.00862670 RMS(Int)= 0.00022261 Iteration 4 RMS(Cart)= 0.00002241 RMS(Int)= 0.00022235 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66461 0.00012 0.00000 0.00028 0.00016 2.66477 R2 2.83029 -0.00013 0.00000 -0.00565 -0.00579 2.82449 R3 2.29889 -0.00016 0.00000 -0.00010 -0.00010 2.29879 R4 8.49752 -0.00012 0.00000 -0.27058 -0.27058 8.22694 R5 2.66222 -0.00009 0.00000 -0.00350 -0.00342 2.65880 R6 2.82812 0.00005 0.00000 0.00099 0.00116 2.82928 R7 2.29930 0.00013 0.00000 0.00038 0.00038 2.29968 R8 2.54930 0.00001 0.00000 -0.00039 -0.00037 2.54893 R9 2.06030 0.00004 0.00000 0.00166 0.00166 2.06196 R10 2.06827 -0.00005 0.00000 0.00062 0.00062 2.06889 R11 2.80304 0.00005 0.00000 0.00238 0.00235 2.80539 R12 2.53788 -0.00016 0.00000 -0.00204 -0.00196 2.53592 R13 2.07977 -0.00002 0.00000 -0.00046 -0.00046 2.07931 R14 2.87439 -0.00020 0.00000 -0.00802 -0.00815 2.86625 R15 2.12724 0.00017 0.00000 0.00688 0.00688 2.13412 R16 2.12275 0.00001 0.00000 -0.00129 -0.00129 2.12146 R17 2.80375 0.00006 0.00000 0.00488 0.00481 2.80857 R18 2.12404 -0.00016 0.00000 -0.00177 -0.00177 2.12226 R19 2.12783 0.00000 0.00000 0.00056 0.00056 2.12839 R20 2.53824 -0.00011 0.00000 -0.00117 -0.00113 2.53712 R21 2.07922 -0.00002 0.00000 -0.00068 -0.00068 2.07853 R22 2.73892 0.00014 0.00000 0.00608 0.00620 2.74512 R23 2.07929 -0.00003 0.00000 -0.00067 -0.00067 2.07862 R24 2.07854 0.00001 0.00000 -0.00053 -0.00053 2.07801 A1 1.88947 0.00000 0.00000 0.00242 0.00270 1.89217 A2 2.03924 0.00006 0.00000 0.00021 -0.00056 2.03869 A3 2.26553 0.00016 0.00000 -0.01234 -0.01377 2.25176 A4 2.35447 -0.00006 0.00000 -0.00262 -0.00257 2.35190 A5 0.85446 0.00004 0.00000 0.04504 0.04555 0.90001 A6 1.71100 -0.00016 0.00000 -0.04114 -0.04173 1.66927 A7 1.87645 0.00005 0.00000 -0.00017 -0.00053 1.87592 A8 1.88958 -0.00009 0.00000 -0.00188 -0.00186 1.88772 A9 2.04271 0.00003 0.00000 0.00252 0.00251 2.04522 A10 2.35089 0.00006 0.00000 -0.00064 -0.00065 2.35024 A11 1.88591 0.00008 0.00000 0.00184 0.00182 1.88773 A12 2.12473 -0.00013 0.00000 -0.01119 -0.01118 2.11355 A13 2.27254 0.00005 0.00000 0.00936 0.00937 2.28191 A14 1.88337 -0.00004 0.00000 -0.00218 -0.00247 1.88089 A15 2.13023 0.00008 0.00000 0.01762 0.01777 2.14800 A16 2.26958 -0.00004 0.00000 -0.01544 -0.01530 2.25429 A17 2.13829 -0.00001 0.00000 -0.00655 -0.00684 2.13145 A18 2.02110 0.00000 0.00000 0.00151 0.00166 2.02276 A19 2.12324 0.00001 0.00000 0.00500 0.00514 2.12837 A20 1.99857 0.00013 0.00000 0.00122 0.00068 1.99925 A21 1.87925 -0.00026 0.00000 -0.00564 -0.00553 1.87372 A22 1.91021 -0.00002 0.00000 0.00422 0.00432 1.91453 A23 1.90803 0.00008 0.00000 -0.01238 -0.01224 1.89579 A24 1.90000 -0.00002 0.00000 0.00913 0.00923 1.90922 A25 1.86305 0.00009 0.00000 0.00340 0.00337 1.86642 A26 1.99965 -0.00011 0.00000 -0.01325 -0.01375 1.98590 A27 1.89928 0.00010 0.00000 0.01551 0.01572 1.91501 A28 1.90862 0.00000 0.00000 0.00052 0.00051 1.90913 A29 1.90952 -0.00002 0.00000 -0.00040 -0.00019 1.90933 A30 1.87949 0.00010 0.00000 -0.00167 -0.00155 1.87794 A31 1.86244 -0.00006 0.00000 -0.00014 -0.00024 1.86220 A32 2.13675 0.00006 0.00000 -0.00319 -0.00352 2.13323 A33 2.02224 0.00000 0.00000 0.00220 0.00233 2.02457 A34 2.12293 -0.00005 0.00000 0.00155 0.00169 2.12462 A35 2.10376 0.00002 0.00000 0.00137 0.00124 2.10500 A36 2.12916 -0.00002 0.00000 -0.00034 -0.00028 2.12889 A37 2.05026 0.00000 0.00000 -0.00104 -0.00098 2.04927 A38 2.10330 -0.00007 0.00000 -0.00480 -0.00495 2.09835 A39 2.12902 0.00010 0.00000 0.00816 0.00820 2.13722 A40 2.05087 -0.00003 0.00000 -0.00333 -0.00328 2.04759 A41 2.21849 -0.00084 0.00000 0.04164 0.04164 2.26014 D1 -0.00040 -0.00001 0.00000 -0.02472 -0.02482 -0.02522 D2 -3.14144 0.00001 0.00000 -0.05221 -0.05227 3.08947 D3 0.89512 0.00001 0.00000 0.03989 0.03974 0.93486 D4 -0.00215 0.00008 0.00000 0.02514 0.02522 0.02307 D5 3.13523 0.00007 0.00000 0.02460 0.02472 -3.12323 D6 3.13875 0.00005 0.00000 0.05976 0.05973 -3.08470 D7 -0.00705 0.00005 0.00000 0.05922 0.05923 0.05218 D8 -2.22470 -0.00013 0.00000 0.05505 0.05472 -2.16997 D9 0.91269 -0.00013 0.00000 0.05451 0.05422 0.96691 D10 -2.08809 -0.00015 0.00000 -0.06127 -0.06052 -2.14861 D11 -0.70312 -0.00027 0.00000 0.00119 0.00101 -0.70212 D12 1.83316 -0.00021 0.00000 0.00589 0.00533 1.83850 D13 0.00257 -0.00006 0.00000 0.01588 0.01586 0.01843 D14 -3.13635 -0.00006 0.00000 0.01535 0.01536 -3.12099 D15 -0.00400 0.00011 0.00000 -0.00008 -0.00004 -0.00404 D16 3.14002 0.00001 0.00000 -0.00454 -0.00452 3.13550 D17 3.13423 0.00011 0.00000 0.00058 0.00060 3.13483 D18 -0.00493 0.00001 0.00000 -0.00387 -0.00388 -0.00881 D19 0.00365 -0.00011 0.00000 -0.01486 -0.01494 -0.01129 D20 -3.13329 -0.00011 0.00000 -0.01438 -0.01450 3.13539 D21 -3.14065 0.00000 0.00000 -0.00994 -0.00991 3.13262 D22 0.00560 0.00000 0.00000 -0.00946 -0.00948 -0.00388 D23 -0.32237 -0.00001 0.00000 -0.04399 -0.04402 -0.36638 D24 1.80341 -0.00001 0.00000 -0.06318 -0.06319 1.74022 D25 -2.46096 -0.00007 0.00000 -0.06003 -0.05998 -2.52094 D26 2.85465 0.00002 0.00000 -0.04270 -0.04276 2.81189 D27 -1.30276 0.00001 0.00000 -0.06189 -0.06194 -1.36469 D28 0.71606 -0.00004 0.00000 -0.05874 -0.05873 0.65733 D29 0.03203 -0.00003 0.00000 -0.00262 -0.00273 0.02930 D30 -3.11170 0.00000 0.00000 0.00863 0.00859 -3.10311 D31 3.13615 -0.00006 0.00000 -0.00407 -0.00415 3.13200 D32 -0.00757 -0.00003 0.00000 0.00718 0.00717 -0.00040 D33 0.44651 -0.00002 0.00000 0.06394 0.06396 0.51046 D34 2.58995 -0.00005 0.00000 0.06599 0.06596 2.65590 D35 -1.66494 -0.00007 0.00000 0.07478 0.07486 -1.59008 D36 -1.66346 0.00017 0.00000 0.07957 0.07957 -1.58389 D37 0.47998 0.00014 0.00000 0.08162 0.08157 0.56154 D38 2.50827 0.00012 0.00000 0.09041 0.09047 2.59874 D39 2.59063 0.00003 0.00000 0.07726 0.07723 2.66787 D40 -1.54911 0.00000 0.00000 0.07931 0.07923 -1.46988 D41 0.47918 -0.00002 0.00000 0.08810 0.08814 0.56732 D42 -1.54006 -0.00007 0.00000 0.35187 0.35201 -1.18805 D43 0.64102 -0.00003 0.00000 0.34186 0.34172 0.98274 D44 2.69347 0.00004 0.00000 0.34806 0.34805 3.04152 D45 -0.32688 0.00005 0.00000 -0.04443 -0.04429 -0.37117 D46 2.86802 0.00002 0.00000 -0.05632 -0.05622 2.81180 D47 -2.46478 0.00001 0.00000 -0.05502 -0.05493 -2.51971 D48 0.73012 -0.00002 0.00000 -0.06692 -0.06686 0.66326 D49 1.80054 0.00004 0.00000 -0.05374 -0.05370 1.74684 D50 -1.28774 0.00001 0.00000 -0.06563 -0.06563 -1.35337 D51 0.03651 -0.00004 0.00000 0.00074 0.00083 0.03735 D52 -3.10375 -0.00003 0.00000 0.00731 0.00731 -3.09644 D53 3.12177 -0.00001 0.00000 0.01332 0.01345 3.13521 D54 -0.01850 0.00000 0.00000 0.01989 0.01992 0.00142 D55 0.12673 0.00003 0.00000 0.02533 0.02526 0.15200 D56 -3.01282 0.00000 0.00000 0.01456 0.01450 -2.99832 D57 -3.01613 0.00002 0.00000 0.01906 0.01908 -2.99705 D58 0.12751 -0.00001 0.00000 0.00829 0.00831 0.13581 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.900862 0.001800 NO RMS Displacement 0.308525 0.001200 NO Predicted change in Energy=-1.291720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.193861 -1.395060 1.023088 2 8 0 -4.413715 -1.728235 0.399041 3 6 0 -4.234211 -1.576165 -0.988125 4 6 0 -2.819774 -1.149961 -1.231626 5 6 0 -2.199036 -1.051459 -0.038167 6 1 0 -2.449828 -0.975941 -2.243283 7 1 0 -1.163546 -0.772034 0.181580 8 8 0 -5.194939 -1.799762 -1.700825 9 8 0 -3.176355 -1.415052 2.239266 10 6 0 1.110883 1.755359 1.380344 11 6 0 0.270493 2.342217 0.306459 12 6 0 0.451448 1.701567 -1.056390 13 6 0 0.843436 0.269150 -0.998054 14 6 0 1.414616 -0.273088 0.089265 15 6 0 1.632602 0.522671 1.284860 16 1 0 -0.494612 1.805380 -1.652581 17 1 0 -0.807946 2.224068 0.620127 18 1 0 0.469913 3.444321 0.229668 19 1 0 1.250723 2.378987 2.276025 20 1 0 0.675047 -0.314542 -1.914980 21 1 0 1.741144 -1.323189 0.113312 22 1 0 2.226253 0.069044 2.091703 23 1 0 1.253799 2.251313 -1.624328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410136 0.000000 3 C 2.271587 1.406975 0.000000 4 C 2.298641 2.352472 1.497189 0.000000 5 C 1.494658 2.356688 2.306441 1.348837 0.000000 6 H 3.376156 3.377081 2.262679 1.091144 2.220616 7 H 2.284398 3.394879 3.382871 2.209767 1.094809 8 O 3.404086 2.241622 1.216937 2.506751 3.507110 9 O 1.216468 2.239547 3.400158 3.499216 2.504807 10 C 5.346362 6.604510 6.728947 5.541961 4.565738 11 C 5.146120 6.206364 6.109176 4.910271 4.211221 12 C 5.215516 6.127939 5.718705 4.343134 3.954870 13 C 4.811900 5.794744 5.402572 3.935421 3.452829 14 C 4.834139 6.015218 5.896441 4.521473 3.698727 15 C 5.200092 6.512234 6.632576 5.380896 4.348532 16 H 4.968699 5.661710 5.085366 3.783864 3.697691 17 H 4.353511 5.354545 5.363538 4.342869 3.619055 18 H 6.121467 7.115746 6.986922 5.836510 5.235175 19 H 5.963858 7.244183 7.508821 6.428532 5.387418 20 H 4.976767 5.766170 5.152821 3.657686 3.510815 21 H 5.018678 6.174787 6.081285 4.758239 3.952443 22 H 5.715171 7.084101 7.343681 6.163837 5.037367 23 H 6.331392 7.214675 6.721056 5.321361 5.034509 6 7 8 9 10 6 H 0.000000 7 H 2.752464 0.000000 8 O 2.916947 4.566377 0.000000 9 O 4.562227 2.949397 4.443760 0.000000 10 C 5.767957 3.605243 7.867393 5.400894 0.000000 11 C 4.991142 3.430835 7.145358 5.452851 1.484549 12 C 4.122519 3.203042 6.675050 5.808237 2.524959 13 C 3.734493 2.550212 6.421547 5.429135 2.817290 14 C 4.568228 2.627620 7.015795 5.196499 2.423579 15 C 5.599988 3.272909 7.805339 5.271785 1.341949 16 H 3.450731 3.233370 5.923889 5.719214 3.432018 17 H 4.597276 3.048837 6.389346 4.634023 2.116488 18 H 5.846288 4.521963 7.957246 6.399005 2.141842 19 H 6.736004 4.488243 8.650077 5.830532 1.100323 20 H 3.210930 2.825825 6.058752 5.770804 3.915814 21 H 4.820619 2.957306 7.185226 5.358163 3.388223 22 H 6.461411 3.980794 8.541066 5.604685 2.143302 23 H 4.951275 4.271474 7.615989 6.927904 3.048680 11 12 13 14 15 11 C 0.000000 12 C 1.516752 0.000000 13 C 2.515477 1.486229 0.000000 14 C 2.862868 2.477797 1.342583 0.000000 15 C 2.474542 2.875130 2.428735 1.452652 0.000000 16 H 2.170580 1.123054 2.139808 3.316505 3.846939 17 H 1.129326 2.160970 3.027751 3.384876 3.048425 18 H 1.122630 2.165982 3.424694 3.838138 3.316823 19 H 2.200316 3.493240 3.916233 3.441261 2.138725 20 H 3.486664 2.202696 1.099911 2.136745 3.443373 21 H 3.954152 3.490081 2.139289 1.099960 2.188951 22 H 3.489901 3.965546 3.390992 2.187595 1.099634 23 H 2.168662 1.126295 2.118864 3.055301 3.405154 16 17 18 19 20 16 H 0.000000 17 H 2.332097 0.000000 18 H 2.675686 1.809529 0.000000 19 H 4.336953 2.646528 2.435606 0.000000 20 H 2.435369 3.882084 4.332510 5.015079 0.000000 21 H 4.231421 4.397471 4.935455 4.315547 2.503578 22 H 4.943444 4.002004 4.236083 2.514254 4.313571 23 H 1.804604 3.047804 2.339882 3.902443 2.646327 21 22 23 21 H 0.000000 22 H 2.467321 0.000000 23 H 4.004243 4.417789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.927328 -1.205158 -0.012536 2 8 0 -3.218035 -0.678204 0.199313 3 6 0 -3.136522 0.717172 0.038504 4 6 0 -1.723839 1.064311 -0.315607 5 6 0 -1.007579 -0.077949 -0.355268 6 1 0 -1.425498 2.098548 -0.494331 7 1 0 0.053500 -0.221068 -0.583815 8 8 0 -4.158195 1.356721 0.206128 9 8 0 -1.792221 -2.404261 0.141390 10 6 0 3.366171 -0.893801 0.669747 11 6 0 2.795006 0.249947 1.424397 12 6 0 2.505097 1.478214 0.583060 13 6 0 2.175946 1.170550 -0.833230 14 6 0 2.534262 0.015811 -1.416941 15 6 0 3.228661 -1.011312 -0.659956 16 1 0 1.663630 2.062674 1.043050 17 1 0 1.829415 -0.103236 1.891593 18 1 0 3.482957 0.528913 2.266536 19 1 0 3.878875 -1.658814 1.271911 20 1 0 1.654926 1.963049 -1.390265 21 1 0 2.325217 -0.190481 -2.476967 22 1 0 3.618765 -1.873760 -1.219597 23 1 0 3.406567 2.153411 0.584212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4296946 0.3528380 0.3178163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.2781871795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995829 -0.089583 -0.008548 0.015048 Ang= -10.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.947192141335E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9979 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 -0.000106844 0.001640912 0.002221183 2 8 -0.000954067 -0.000052924 0.001210988 3 6 0.000560543 0.000111063 -0.001004194 4 6 -0.001147984 -0.000648007 -0.002404136 5 6 0.000493582 -0.000110667 -0.002950509 6 1 0.000584237 0.000046441 0.000884212 7 1 -0.000083342 0.000221254 0.001285464 8 8 -0.000022915 -0.000189251 0.000150184 9 8 0.000227960 -0.001324161 0.000614321 10 6 -0.000081138 0.001436627 -0.000657819 11 6 -0.003837119 0.000328903 0.002201780 12 6 0.002728253 -0.002650078 -0.001813228 13 6 -0.000760868 0.001434904 -0.000679245 14 6 0.001055248 0.000448550 0.002104720 15 6 -0.000581131 -0.002759841 -0.001788743 16 1 -0.000122970 0.000772149 0.000900662 17 1 0.001251604 0.001247569 0.000357369 18 1 0.000150018 -0.000215503 -0.000353156 19 1 -0.000004232 -0.000190227 0.000078294 20 1 0.000531934 0.000147979 -0.000313129 21 1 -0.000036523 -0.000164141 0.000170308 22 1 0.000268203 0.000460602 0.000006749 23 1 -0.000112449 0.000007846 -0.000222076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837119 RMS 0.001195139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002242528 RMS 0.000653621 Search for a saddle point. Step number 45 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 37 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 --- -0.43473 0.00017 0.00962 0.01354 0.01541 Eigenvalues --- 0.02272 0.02339 0.02642 0.03284 0.03587 Eigenvalues --- 0.03776 0.03899 0.04243 0.04447 0.05506 Eigenvalues --- 0.06007 0.06214 0.07737 0.09216 0.10123 Eigenvalues --- 0.10906 0.11004 0.11530 0.12468 0.12979 Eigenvalues --- 0.14804 0.15322 0.15751 0.16664 0.19144 Eigenvalues --- 0.21306 0.22369 0.24359 0.28172 0.29826 Eigenvalues --- 0.30427 0.32082 0.32971 0.34091 0.34625 Eigenvalues --- 0.35204 0.35745 0.36495 0.36639 0.37052 Eigenvalues --- 0.37396 0.38760 0.40090 0.43423 0.44771 Eigenvalues --- 0.45828 0.48236 0.52573 0.55246 0.67969 Eigenvalues --- 0.75530 0.78056 0.81004 0.98821 1.18971 Eigenvalues --- 1.39983 4.69589 6.75232 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.47862 -0.41047 -0.40247 -0.29735 0.22885 A3 D9 R4 A4 A6 1 -0.20861 0.18356 -0.13656 0.13048 0.12132 RFO step: Lambda0=9.958827704D-08 Lambda=-3.11119198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08937970 RMS(Int)= 0.00174588 Iteration 2 RMS(Cart)= 0.00382102 RMS(Int)= 0.00003150 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00003142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 0.00058 0.00000 0.00046 0.00045 2.66523 R2 2.82449 0.00160 0.00000 0.00606 0.00606 2.83055 R3 2.29879 0.00064 0.00000 -0.00004 -0.00004 2.29876 R4 8.22694 0.00050 0.00000 0.07891 0.07891 8.30586 R5 2.65880 0.00156 0.00000 0.00431 0.00431 2.66311 R6 2.82928 0.00006 0.00000 -0.00238 -0.00237 2.82691 R7 2.29968 -0.00004 0.00000 -0.00028 -0.00028 2.29940 R8 2.54893 0.00103 0.00000 0.00063 0.00063 2.54956 R9 2.06196 -0.00061 0.00000 -0.00215 -0.00215 2.05981 R10 2.06889 0.00024 0.00000 0.00047 0.00047 2.06936 R11 2.80539 -0.00036 0.00000 -0.00111 -0.00110 2.80429 R12 2.53592 0.00142 0.00000 0.00264 0.00265 2.53856 R13 2.07931 -0.00004 0.00000 0.00018 0.00018 2.07949 R14 2.86625 0.00189 0.00000 0.00935 0.00935 2.87559 R15 2.13412 -0.00076 0.00000 -0.00767 -0.00767 2.12644 R16 2.12146 -0.00016 0.00000 -0.00002 -0.00002 2.12144 R17 2.80857 -0.00084 0.00000 -0.00490 -0.00491 2.80366 R18 2.12226 -0.00030 0.00000 0.00015 0.00015 2.12242 R19 2.12839 0.00004 0.00000 -0.00097 -0.00097 2.12742 R20 2.53712 0.00102 0.00000 0.00149 0.00148 2.53860 R21 2.07853 0.00010 0.00000 0.00029 0.00029 2.07882 R22 2.74512 -0.00189 0.00000 -0.00568 -0.00568 2.73944 R23 2.07862 0.00015 0.00000 0.00048 0.00048 2.07910 R24 2.07801 -0.00004 0.00000 0.00043 0.00043 2.07844 A1 1.89217 -0.00072 0.00000 -0.00266 -0.00266 1.88951 A2 2.03869 0.00002 0.00000 0.00096 0.00084 2.03953 A3 2.25176 0.00013 0.00000 0.00313 0.00301 2.25478 A4 2.35190 0.00072 0.00000 0.00217 0.00215 2.35405 A5 0.90001 0.00091 0.00000 -0.01267 -0.01262 0.88739 A6 1.66927 -0.00005 0.00000 0.01660 0.01652 1.68579 A7 1.87592 0.00019 0.00000 0.00009 0.00006 1.87598 A8 1.88772 0.00035 0.00000 0.00201 0.00200 1.88972 A9 2.04522 -0.00038 0.00000 -0.00370 -0.00370 2.04152 A10 2.35024 0.00003 0.00000 0.00169 0.00169 2.35193 A11 1.88773 -0.00046 0.00000 -0.00129 -0.00130 1.88642 A12 2.11355 0.00112 0.00000 0.01195 0.01194 2.12549 A13 2.28191 -0.00066 0.00000 -0.01064 -0.01065 2.27125 A14 1.88089 0.00064 0.00000 0.00215 0.00213 1.88302 A15 2.14800 -0.00161 0.00000 -0.01567 -0.01568 2.13232 A16 2.25429 0.00097 0.00000 0.01349 0.01349 2.26777 A17 2.13145 0.00039 0.00000 0.00258 0.00259 2.13404 A18 2.02276 -0.00004 0.00000 0.00117 0.00117 2.02393 A19 2.12837 -0.00035 0.00000 -0.00367 -0.00368 2.12469 A20 1.99925 -0.00149 0.00000 -0.00609 -0.00614 1.99311 A21 1.87372 -0.00031 0.00000 0.00378 0.00381 1.87752 A22 1.91453 0.00058 0.00000 -0.00016 -0.00021 1.91432 A23 1.89579 0.00224 0.00000 0.00730 0.00733 1.90312 A24 1.90922 -0.00026 0.00000 -0.00683 -0.00686 1.90236 A25 1.86642 -0.00072 0.00000 0.00295 0.00297 1.86939 A26 1.98590 0.00075 0.00000 0.00705 0.00703 1.99293 A27 1.91501 -0.00116 0.00000 -0.01737 -0.01735 1.89766 A28 1.90913 0.00000 0.00000 0.00135 0.00128 1.91041 A29 1.90933 0.00049 0.00000 0.00325 0.00327 1.91260 A30 1.87794 -0.00026 0.00000 0.00407 0.00405 1.88199 A31 1.86220 0.00016 0.00000 0.00184 0.00180 1.86400 A32 2.13323 0.00002 0.00000 0.00119 0.00117 2.13440 A33 2.02457 -0.00007 0.00000 0.00024 0.00024 2.02481 A34 2.12462 0.00005 0.00000 -0.00173 -0.00174 2.12288 A35 2.10500 -0.00040 0.00000 -0.00284 -0.00285 2.10215 A36 2.12889 0.00033 0.00000 0.00148 0.00148 2.13037 A37 2.04927 0.00006 0.00000 0.00138 0.00138 2.05065 A38 2.09835 0.00056 0.00000 0.00450 0.00449 2.10283 A39 2.13722 -0.00065 0.00000 -0.00652 -0.00653 2.13069 A40 2.04759 0.00010 0.00000 0.00209 0.00208 2.04966 A41 2.26014 0.00187 0.00000 -0.01037 -0.01037 2.24977 D1 -0.02522 -0.00010 0.00000 0.01067 0.01065 -0.01457 D2 3.08947 0.00063 0.00000 0.02508 0.02508 3.11455 D3 0.93486 0.00052 0.00000 -0.00828 -0.00831 0.92655 D4 0.02307 0.00008 0.00000 -0.00838 -0.00837 0.01470 D5 -3.12323 0.00022 0.00000 -0.01576 -0.01566 -3.13889 D6 -3.08470 -0.00080 0.00000 -0.02644 -0.02649 -3.11119 D7 0.05218 -0.00066 0.00000 -0.03382 -0.03378 0.01841 D8 -2.16997 -0.00047 0.00000 -0.01639 -0.01645 -2.18642 D9 0.96691 -0.00034 0.00000 -0.02377 -0.02374 0.94318 D10 -2.14861 -0.00028 0.00000 0.02146 0.02154 -2.12707 D11 -0.70212 -0.00069 0.00000 0.00286 0.00285 -0.69927 D12 1.83850 -0.00037 0.00000 -0.00210 -0.00217 1.83633 D13 0.01843 0.00010 0.00000 -0.00894 -0.00896 0.00946 D14 -3.12099 -0.00006 0.00000 -0.00732 -0.00731 -3.12830 D15 -0.00404 -0.00004 0.00000 0.00380 0.00381 -0.00023 D16 3.13550 -0.00014 0.00000 0.01060 0.01070 -3.13699 D17 3.13483 0.00016 0.00000 0.00176 0.00173 3.13656 D18 -0.00881 0.00006 0.00000 0.00857 0.00861 -0.00020 D19 -0.01129 -0.00003 0.00000 0.00271 0.00270 -0.00858 D20 3.13539 -0.00017 0.00000 0.01080 0.01086 -3.13694 D21 3.13262 0.00008 0.00000 -0.00502 -0.00499 3.12763 D22 -0.00388 -0.00006 0.00000 0.00307 0.00316 -0.00072 D23 -0.36638 -0.00049 0.00000 0.01039 0.01038 -0.35600 D24 1.74022 0.00120 0.00000 0.01850 0.01849 1.75871 D25 -2.52094 0.00048 0.00000 0.02399 0.02399 -2.49695 D26 2.81189 -0.00052 0.00000 0.00807 0.00806 2.81994 D27 -1.36469 0.00116 0.00000 0.01618 0.01617 -1.34852 D28 0.65733 0.00045 0.00000 0.02167 0.02167 0.67900 D29 0.02930 0.00069 0.00000 -0.00020 -0.00024 0.02906 D30 -3.10311 0.00005 0.00000 -0.00991 -0.00991 -3.11302 D31 3.13200 0.00074 0.00000 0.00237 0.00233 3.13433 D32 -0.00040 0.00010 0.00000 -0.00735 -0.00734 -0.00775 D33 0.51046 0.00027 0.00000 -0.01479 -0.01478 0.49568 D34 2.65590 0.00057 0.00000 -0.01868 -0.01869 2.63721 D35 -1.59008 0.00010 0.00000 -0.02566 -0.02566 -1.61574 D36 -1.58389 0.00001 0.00000 -0.02092 -0.02091 -1.60481 D37 0.56154 0.00031 0.00000 -0.02481 -0.02482 0.53672 D38 2.59874 -0.00016 0.00000 -0.03179 -0.03178 2.56696 D39 2.66787 -0.00024 0.00000 -0.02477 -0.02474 2.64312 D40 -1.46988 0.00006 0.00000 -0.02866 -0.02865 -1.49853 D41 0.56732 -0.00041 0.00000 -0.03564 -0.03562 0.53170 D42 -1.18805 0.00041 0.00000 -0.10326 -0.10328 -1.29132 D43 0.98274 -0.00023 0.00000 -0.10389 -0.10388 0.87886 D44 3.04152 0.00025 0.00000 -0.10651 -0.10650 2.93502 D45 -0.37117 -0.00018 0.00000 0.01178 0.01180 -0.35937 D46 2.81180 -0.00006 0.00000 0.01996 0.01998 2.83179 D47 -2.51971 0.00043 0.00000 0.02695 0.02697 -2.49274 D48 0.66326 0.00055 0.00000 0.03514 0.03515 0.69842 D49 1.74684 0.00012 0.00000 0.02088 0.02091 1.76774 D50 -1.35337 0.00024 0.00000 0.02907 0.02909 -1.32428 D51 0.03735 -0.00015 0.00000 -0.00478 -0.00475 0.03260 D52 -3.09644 0.00001 0.00000 -0.00595 -0.00594 -3.10238 D53 3.13521 -0.00028 0.00000 -0.01337 -0.01334 3.12187 D54 0.00142 -0.00012 0.00000 -0.01454 -0.01453 -0.01311 D55 0.15200 -0.00009 0.00000 -0.00154 -0.00156 0.15044 D56 -2.99832 0.00052 0.00000 0.00764 0.00763 -2.99069 D57 -2.99705 -0.00024 0.00000 -0.00042 -0.00042 -2.99747 D58 0.13581 0.00037 0.00000 0.00876 0.00877 0.14459 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.278444 0.001800 NO RMS Displacement 0.090052 0.001200 NO Predicted change in Energy=-1.645948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.200968 -1.455622 0.973086 2 8 0 -4.437914 -1.762306 0.368873 3 6 0 -4.299576 -1.539580 -1.015777 4 6 0 -2.899521 -1.083633 -1.279940 5 6 0 -2.243886 -1.040094 -0.101589 6 1 0 -2.553999 -0.843636 -2.285489 7 1 0 -1.209977 -0.753321 0.117364 8 8 0 -5.280274 -1.739905 -1.707642 9 8 0 -3.139042 -1.562398 2.183256 10 6 0 1.158980 1.806057 1.377117 11 6 0 0.268270 2.328999 0.311599 12 6 0 0.425348 1.630515 -1.031164 13 6 0 0.874672 0.219921 -0.933692 14 6 0 1.496836 -0.261487 0.155251 15 6 0 1.719116 0.586934 1.309482 16 1 0 -0.554372 1.676578 -1.578393 17 1 0 -0.792824 2.208404 0.666228 18 1 0 0.447747 3.428689 0.174688 19 1 0 1.308389 2.464295 2.246209 20 1 0 0.712090 -0.401037 -1.827066 21 1 0 1.860714 -1.298369 0.209426 22 1 0 2.357605 0.192048 2.113282 23 1 0 1.175124 2.188534 -1.658728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410377 0.000000 3 C 2.273667 1.409255 0.000000 4 C 2.303339 2.354960 1.495936 0.000000 5 C 1.497864 2.357262 2.304579 1.349171 0.000000 6 H 3.378078 3.382119 2.267939 1.090006 2.214540 7 H 2.278055 3.391295 3.383465 2.217233 1.095056 8 O 3.404501 2.240979 1.216789 2.506314 3.505537 9 O 1.216449 2.240316 3.403112 3.504328 2.508909 10 C 5.459940 6.713791 6.834842 5.646387 4.676179 11 C 5.176537 6.236202 6.131317 4.920767 4.222847 12 C 5.166374 6.092836 5.689872 4.299213 3.888582 13 C 4.801467 5.818029 5.465841 4.007951 3.464886 14 C 4.915707 6.125304 6.050059 4.697196 3.829516 15 C 5.337829 6.656777 6.793640 5.552270 4.510402 16 H 4.829616 5.540728 4.968578 3.634221 3.523594 17 H 4.395271 5.398299 5.401281 4.366148 3.639761 18 H 6.148745 7.131187 6.974094 5.803550 5.224102 19 H 6.109083 7.376215 7.623703 6.536668 5.514668 20 H 4.925954 5.761748 5.203005 3.716048 3.481875 21 H 5.121380 6.317703 6.285577 4.992410 4.124461 22 H 5.908689 7.282963 7.556958 6.385820 5.253337 23 H 6.273476 7.157269 6.654665 5.239589 4.953620 6 7 8 9 10 6 H 0.000000 7 H 2.754679 0.000000 8 O 2.927419 4.568513 0.000000 9 O 4.563834 2.940036 4.444713 0.000000 10 C 5.849938 3.708012 7.972050 5.519905 0.000000 11 C 4.977517 3.423980 7.170750 5.500532 1.483968 12 C 4.070781 3.110639 6.661191 5.764726 2.523658 13 C 3.835922 2.529363 6.505634 5.385343 2.817178 14 C 4.765016 2.751394 7.182291 5.224609 2.425251 15 C 5.764534 3.434678 7.969233 5.383754 1.343349 16 H 3.293929 3.034769 5.832942 5.596561 3.418681 17 H 4.596664 3.040902 6.431299 4.693087 2.115841 18 H 5.771977 4.498950 7.941521 6.466093 2.141173 19 H 6.811515 4.607299 8.758922 5.999823 1.100419 20 H 3.327670 2.756674 6.141275 5.680022 3.916345 21 H 5.091274 3.120047 7.407011 5.381754 3.390191 22 H 6.674256 4.195838 8.756090 5.770278 2.140950 23 H 4.846983 4.183028 7.556930 6.887842 3.059886 11 12 13 14 15 11 C 0.000000 12 C 1.521699 0.000000 13 C 2.523228 1.483633 0.000000 14 C 2.871313 2.476961 1.343368 0.000000 15 C 2.476997 2.870804 2.424791 1.449647 0.000000 16 H 2.162050 1.123135 2.140013 3.311959 3.833522 17 H 1.125266 2.167726 3.048663 3.406464 3.058231 18 H 1.122620 2.165182 3.421544 3.836452 3.313564 19 H 2.200652 3.495157 3.916260 3.440568 2.137905 20 H 3.496278 2.200655 1.100063 2.136557 3.439203 21 H 3.962842 3.489656 2.141075 1.100212 2.187360 22 H 3.489691 3.961104 3.388793 2.186437 1.099863 23 H 2.173547 1.125783 2.119290 3.065391 3.416331 16 17 18 19 20 16 H 0.000000 17 H 2.319056 0.000000 18 H 2.673468 1.808238 0.000000 19 H 4.326425 2.641385 2.441712 0.000000 20 H 2.445864 3.910302 4.329400 5.015702 0.000000 21 H 4.228386 4.421242 4.933838 4.314069 2.504364 22 H 4.930711 4.010593 4.228658 2.506318 4.311127 23 H 1.805467 3.046085 2.329909 3.916929 2.636024 21 22 23 21 H 0.000000 22 H 2.468383 0.000000 23 H 4.014789 4.428576 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.942198 -1.203939 -0.000070 2 8 0 -3.242339 -0.696514 0.203193 3 6 0 -3.182924 0.701084 0.032343 4 6 0 -1.774062 1.072726 -0.306500 5 6 0 -1.037685 -0.057449 -0.333258 6 1 0 -1.479513 2.107506 -0.481384 7 1 0 0.029001 -0.196714 -0.538032 8 8 0 -4.219267 1.320230 0.184745 9 8 0 -1.792869 -2.403441 0.136468 10 6 0 3.446544 -0.787361 0.773796 11 6 0 2.780252 0.370729 1.419586 12 6 0 2.433544 1.503232 0.464182 13 6 0 2.184827 1.066278 -0.931661 14 6 0 2.637499 -0.105235 -1.408402 15 6 0 3.364233 -1.017178 -0.547187 16 1 0 1.529694 2.042161 0.856665 17 1 0 1.835343 -0.005870 1.900777 18 1 0 3.431836 0.772093 2.240938 19 1 0 3.986993 -1.469345 1.447394 20 1 0 1.647219 1.780857 -1.572359 21 1 0 2.482073 -0.409375 -2.454255 22 1 0 3.837335 -1.891012 -1.018661 23 1 0 3.275649 2.250187 0.446692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4498251 0.3436768 0.3112010 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 418.1847530355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.024535 0.002768 -0.004849 Ang= 2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948627299788E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9979 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 0.000093605 0.000404696 -0.000432931 2 8 0.000267471 0.000303082 -0.000097486 3 6 -0.000385166 -0.000061570 0.000405385 4 6 0.000318748 -0.000029127 0.000352268 5 6 -0.000639325 0.000333095 0.000178744 6 1 -0.000013172 -0.000301152 -0.000277322 7 1 -0.000077012 -0.000104215 -0.000058505 8 8 -0.000054408 -0.000188717 -0.000171581 9 8 0.000248783 -0.000542465 0.000067492 10 6 0.000445803 -0.000115854 -0.000262573 11 6 0.000588680 -0.001257084 -0.000726395 12 6 -0.000293453 0.000571148 0.000626196 13 6 0.000224022 -0.000218490 -0.000172157 14 6 0.000039627 0.000064723 -0.000092299 15 6 -0.000257442 0.000248838 0.000610005 16 1 0.000113855 0.000088446 -0.000281713 17 1 -0.000582418 0.000763333 0.000454075 18 1 -0.000086639 -0.000017419 0.000034085 19 1 -0.000080207 -0.000081336 -0.000002189 20 1 0.000124776 0.000099241 -0.000192294 21 1 -0.000023305 0.000033540 -0.000012028 22 1 0.000004145 0.000061637 0.000056536 23 1 0.000023030 -0.000054348 -0.000005313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257084 RMS 0.000335170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001077580 RMS 0.000261047 Search for a saddle point. Step number 46 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 35 36 37 39 40 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.43385 0.00000 0.01044 0.01337 0.01546 Eigenvalues --- 0.02265 0.02326 0.02637 0.03282 0.03587 Eigenvalues --- 0.03774 0.03897 0.04235 0.04447 0.05503 Eigenvalues --- 0.06001 0.06280 0.07745 0.09214 0.10123 Eigenvalues --- 0.10918 0.11059 0.11530 0.12460 0.12977 Eigenvalues --- 0.14794 0.15315 0.15762 0.16647 0.19141 Eigenvalues --- 0.21309 0.22372 0.24307 0.28170 0.29813 Eigenvalues --- 0.30414 0.32081 0.32969 0.33971 0.34620 Eigenvalues --- 0.35198 0.35747 0.36456 0.36641 0.37049 Eigenvalues --- 0.37401 0.38766 0.40095 0.43434 0.44837 Eigenvalues --- 0.45823 0.48219 0.52577 0.55258 0.67906 Eigenvalues --- 0.75574 0.77980 0.80942 0.98833 1.18972 Eigenvalues --- 1.39990 4.69189 6.74714 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 0.47954 0.40821 0.39966 0.29580 -0.22738 A3 D9 R4 A4 A6 1 0.20735 -0.18230 0.13741 -0.13010 -0.12245 RFO step: Lambda0=1.235258514D-07 Lambda=-1.06429889D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.17748299 RMS(Int)= 0.02722276 Iteration 2 RMS(Cart)= 0.14626899 RMS(Int)= 0.00392460 Iteration 3 RMS(Cart)= 0.00899065 RMS(Int)= 0.00027324 Iteration 4 RMS(Cart)= 0.00002874 RMS(Int)= 0.00027289 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66523 -0.00014 0.00000 -0.00195 -0.00211 2.66311 R2 2.83055 -0.00043 0.00000 -0.00460 -0.00478 2.82577 R3 2.29876 0.00013 0.00000 -0.00027 -0.00027 2.29849 R4 8.30586 0.00028 0.00000 0.27823 0.27823 8.58408 R5 2.66311 -0.00045 0.00000 -0.00463 -0.00455 2.65856 R6 2.82691 0.00014 0.00000 0.00522 0.00543 2.83234 R7 2.29940 0.00017 0.00000 0.00025 0.00025 2.29965 R8 2.54956 0.00002 0.00000 -0.00158 -0.00153 2.54803 R9 2.05981 0.00019 0.00000 0.00201 0.00201 2.06182 R10 2.06936 -0.00011 0.00000 -0.00182 -0.00182 2.06754 R11 2.80429 0.00005 0.00000 -0.00152 -0.00158 2.80272 R12 2.53856 -0.00046 0.00000 -0.00255 -0.00242 2.53614 R13 2.07949 -0.00006 0.00000 0.00028 0.00028 2.07977 R14 2.87559 -0.00042 0.00000 -0.00704 -0.00727 2.86833 R15 2.12644 0.00085 0.00000 0.00458 0.00458 2.13103 R16 2.12144 -0.00004 0.00000 0.00150 0.00150 2.12294 R17 2.80366 0.00019 0.00000 0.00249 0.00238 2.80604 R18 2.12242 0.00004 0.00000 0.00464 0.00464 2.12706 R19 2.12742 -0.00001 0.00000 0.00108 0.00108 2.12850 R20 2.53860 0.00020 0.00000 -0.00242 -0.00233 2.53626 R21 2.07882 0.00008 0.00000 0.00070 0.00070 2.07952 R22 2.73944 0.00024 0.00000 0.00338 0.00359 2.74302 R23 2.07910 -0.00004 0.00000 0.00000 0.00000 2.07910 R24 2.07844 0.00002 0.00000 -0.00023 -0.00023 2.07821 A1 1.88951 -0.00005 0.00000 0.00214 0.00241 1.89193 A2 2.03953 -0.00008 0.00000 -0.00251 -0.00323 2.03630 A3 2.25478 0.00032 0.00000 0.01657 0.01506 2.26984 A4 2.35405 0.00013 0.00000 0.00072 0.00084 2.35489 A5 0.88739 0.00040 0.00000 -0.05113 -0.05051 0.83688 A6 1.68579 -0.00022 0.00000 0.04249 0.04190 1.72769 A7 1.87598 0.00028 0.00000 0.00131 0.00082 1.87680 A8 1.88972 -0.00024 0.00000 -0.00227 -0.00229 1.88743 A9 2.04152 0.00019 0.00000 0.00666 0.00661 2.04813 A10 2.35193 0.00005 0.00000 -0.00432 -0.00437 2.34756 A11 1.88642 0.00004 0.00000 0.00024 0.00022 1.88664 A12 2.12549 -0.00020 0.00000 -0.00859 -0.00859 2.11690 A13 2.27125 0.00017 0.00000 0.00839 0.00838 2.27964 A14 1.88302 -0.00002 0.00000 -0.00083 -0.00125 1.88177 A15 2.13232 0.00004 0.00000 -0.00017 -0.00004 2.13228 A16 2.26777 -0.00001 0.00000 0.00122 0.00135 2.26912 A17 2.13404 0.00024 0.00000 0.00698 0.00648 2.14052 A18 2.02393 -0.00012 0.00000 -0.00311 -0.00286 2.02106 A19 2.12469 -0.00012 0.00000 -0.00396 -0.00371 2.12099 A20 1.99311 0.00002 0.00000 0.01240 0.01166 2.00478 A21 1.87752 -0.00059 0.00000 0.00045 0.00063 1.87815 A22 1.91432 0.00007 0.00000 -0.00689 -0.00667 1.90764 A23 1.90312 0.00108 0.00000 0.00219 0.00231 1.90543 A24 1.90236 -0.00026 0.00000 -0.00379 -0.00352 1.89884 A25 1.86939 -0.00034 0.00000 -0.00530 -0.00543 1.86396 A26 1.99293 0.00000 0.00000 0.01029 0.00930 2.00223 A27 1.89766 0.00025 0.00000 0.01324 0.01358 1.91124 A28 1.91041 -0.00009 0.00000 -0.00243 -0.00220 1.90821 A29 1.91260 -0.00002 0.00000 -0.01071 -0.01052 1.90208 A30 1.88199 -0.00005 0.00000 -0.00340 -0.00312 1.87887 A31 1.86400 -0.00010 0.00000 -0.00845 -0.00861 1.85540 A32 2.13440 -0.00009 0.00000 0.00477 0.00417 2.13857 A33 2.02481 -0.00007 0.00000 -0.00668 -0.00639 2.01842 A34 2.12288 0.00016 0.00000 0.00188 0.00218 2.12507 A35 2.10215 0.00004 0.00000 0.00478 0.00449 2.10663 A36 2.13037 -0.00004 0.00000 -0.00282 -0.00268 2.12769 A37 2.05065 -0.00001 0.00000 -0.00194 -0.00179 2.04886 A38 2.10283 -0.00021 0.00000 -0.00275 -0.00300 2.09984 A39 2.13069 0.00002 0.00000 -0.00108 -0.00098 2.12971 A40 2.04966 0.00019 0.00000 0.00383 0.00393 2.05360 A41 2.24977 0.00083 0.00000 -0.03701 -0.03701 2.21276 D1 -0.01457 -0.00002 0.00000 0.03391 0.03387 0.01931 D2 3.11455 0.00030 0.00000 0.05713 0.05710 -3.11154 D3 0.92655 0.00042 0.00000 -0.03419 -0.03422 0.89233 D4 0.01470 -0.00005 0.00000 -0.03284 -0.03274 -0.01804 D5 -3.13889 0.00022 0.00000 -0.01571 -0.01561 3.12868 D6 -3.11119 -0.00045 0.00000 -0.06205 -0.06201 3.10999 D7 0.01841 -0.00018 0.00000 -0.04492 -0.04489 -0.02648 D8 -2.18642 -0.00043 0.00000 -0.06229 -0.06255 -2.24897 D9 0.94318 -0.00015 0.00000 -0.04516 -0.04542 0.89775 D10 -2.12707 -0.00043 0.00000 0.06270 0.06354 -2.06353 D11 -0.69927 -0.00042 0.00000 0.00242 0.00217 -0.69710 D12 1.83633 -0.00032 0.00000 -0.00036 -0.00096 1.83537 D13 0.00946 0.00007 0.00000 -0.02332 -0.02324 -0.01377 D14 -3.12830 -0.00015 0.00000 -0.03750 -0.03752 3.11737 D15 -0.00023 -0.00010 0.00000 0.00272 0.00273 0.00250 D16 -3.13699 -0.00027 0.00000 -0.00403 -0.00402 -3.14101 D17 3.13656 0.00018 0.00000 0.02056 0.02055 -3.12607 D18 -0.00020 0.00000 0.00000 0.01381 0.01380 0.01360 D19 -0.00858 0.00009 0.00000 0.01788 0.01779 0.00921 D20 -3.13694 -0.00021 0.00000 -0.00101 -0.00112 -3.13805 D21 3.12763 0.00028 0.00000 0.02532 0.02533 -3.13023 D22 -0.00072 -0.00002 0.00000 0.00643 0.00642 0.00570 D23 -0.35600 -0.00030 0.00000 0.04564 0.04571 -0.31029 D24 1.75871 0.00067 0.00000 0.05670 0.05672 1.81543 D25 -2.49695 -0.00002 0.00000 0.04702 0.04714 -2.44981 D26 2.81994 -0.00024 0.00000 0.04855 0.04861 2.86855 D27 -1.34852 0.00072 0.00000 0.05961 0.05961 -1.28891 D28 0.67900 0.00003 0.00000 0.04993 0.05004 0.72904 D29 0.02906 0.00035 0.00000 0.01196 0.01202 0.04109 D30 -3.11302 0.00009 0.00000 0.00262 0.00266 -3.11036 D31 3.13433 0.00029 0.00000 0.00892 0.00900 -3.13986 D32 -0.00775 0.00003 0.00000 -0.00043 -0.00037 -0.00811 D33 0.49568 -0.00003 0.00000 -0.08162 -0.08166 0.41402 D34 2.63721 0.00014 0.00000 -0.07844 -0.07845 2.55876 D35 -1.61574 0.00011 0.00000 -0.08244 -0.08235 -1.69808 D36 -1.60481 -0.00007 0.00000 -0.09199 -0.09202 -1.69682 D37 0.53672 0.00010 0.00000 -0.08881 -0.08881 0.44792 D38 2.56696 0.00007 0.00000 -0.09282 -0.09271 2.47425 D39 2.64312 -0.00012 0.00000 -0.08475 -0.08485 2.55827 D40 -1.49853 0.00004 0.00000 -0.08158 -0.08165 -1.58018 D41 0.53170 0.00002 0.00000 -0.08558 -0.08554 0.44616 D42 -1.29132 -0.00014 0.00000 -0.36463 -0.36431 -1.65563 D43 0.87886 0.00019 0.00000 -0.34779 -0.34811 0.53075 D44 2.93502 0.00026 0.00000 -0.35404 -0.35404 2.58098 D45 -0.35937 0.00023 0.00000 0.06745 0.06752 -0.29185 D46 2.83179 0.00020 0.00000 0.06817 0.06822 2.90001 D47 -2.49274 -0.00008 0.00000 0.05105 0.05123 -2.44151 D48 0.69842 -0.00010 0.00000 0.05177 0.05194 0.75035 D49 1.76774 0.00007 0.00000 0.06863 0.06855 1.83629 D50 -1.32428 0.00005 0.00000 0.06934 0.06925 -1.25504 D51 0.03260 -0.00017 0.00000 -0.01030 -0.01025 0.02235 D52 -3.10238 -0.00010 0.00000 -0.01354 -0.01351 -3.11589 D53 3.12187 -0.00015 0.00000 -0.01129 -0.01123 3.11065 D54 -0.01311 -0.00008 0.00000 -0.01453 -0.01448 -0.02759 D55 0.15044 -0.00015 0.00000 -0.03326 -0.03324 0.11719 D56 -2.99069 0.00010 0.00000 -0.02433 -0.02428 -3.01497 D57 -2.99747 -0.00022 0.00000 -0.03016 -0.03014 -3.02761 D58 0.14459 0.00003 0.00000 -0.02124 -0.02117 0.12341 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.940825 0.001800 NO RMS Displacement 0.317884 0.001200 NO Predicted change in Energy=-8.232768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267486 -1.655879 0.767553 2 8 0 -4.557783 -1.871663 0.243545 3 6 0 -4.559970 -1.404201 -1.083367 4 6 0 -3.199439 -0.853186 -1.386291 5 6 0 -2.435005 -0.995855 -0.284763 6 1 0 -2.964059 -0.430672 -2.364303 7 1 0 -1.392067 -0.714532 -0.111044 8 8 0 -5.590512 -1.529083 -1.718414 9 8 0 -3.070905 -2.032965 1.907099 10 6 0 1.320125 1.974203 1.351362 11 6 0 0.282237 2.248830 0.328106 12 6 0 0.361476 1.376454 -0.911475 13 6 0 1.048620 0.075295 -0.712168 14 6 0 1.835332 -0.170657 0.347035 15 6 0 2.029317 0.835076 1.375554 16 1 0 -0.676114 1.186169 -1.304099 17 1 0 -0.724290 2.107638 0.816629 18 1 0 0.343705 3.326498 0.016813 19 1 0 1.452265 2.750743 2.119982 20 1 0 0.912063 -0.663526 -1.516188 21 1 0 2.358577 -1.130328 0.472410 22 1 0 2.776373 0.629704 2.156039 23 1 0 0.910077 1.931527 -1.723636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409259 0.000000 3 C 2.271512 1.406848 0.000000 4 C 2.299564 2.353457 1.498808 0.000000 5 C 1.495335 2.356339 2.306512 1.348362 0.000000 6 H 3.376644 3.378947 2.266162 1.091068 2.218968 7 H 2.274921 3.389166 3.384771 2.216321 1.094094 8 O 3.404785 2.243474 1.216921 2.506865 3.506696 9 O 1.216307 2.237015 3.399345 3.500688 2.506835 10 C 5.879158 7.111100 7.205348 5.992941 5.059560 11 C 5.295318 6.356996 6.227669 4.968273 4.276329 12 C 5.018321 6.006950 5.655283 4.228105 3.720340 13 C 4.880093 6.011305 5.812313 4.400288 3.669561 14 C 5.331179 6.616347 6.668402 5.368351 4.394986 15 C 5.884781 7.210948 7.381014 6.149627 5.102855 16 H 4.368545 5.178116 4.673658 3.245443 2.982276 17 H 4.542501 5.555081 5.536736 4.443614 3.710967 18 H 6.199065 7.148208 6.901881 5.656177 5.147321 19 H 6.597229 7.810783 7.979473 6.849863 5.910217 20 H 4.865066 5.871581 5.538870 4.117924 3.581859 21 H 5.658259 6.959740 7.096601 5.867122 4.854876 22 H 6.609086 7.981498 8.273600 7.103337 5.979834 23 H 6.043802 6.944893 6.438823 4.975596 4.672204 6 7 8 9 10 6 H 0.000000 7 H 2.762050 0.000000 8 O 2.919235 4.568816 0.000000 9 O 4.563292 2.937629 4.443721 0.000000 10 C 6.159856 4.089488 8.333873 5.970543 0.000000 11 C 4.996723 3.431859 7.276678 5.663086 1.483133 12 C 4.054085 2.843911 6.672291 5.599084 2.529178 13 C 4.368885 2.634792 6.903958 5.317500 2.817396 14 C 5.518435 3.304805 7.826530 5.474774 2.423744 15 C 6.365726 4.039446 8.557084 5.875412 1.342069 16 H 2.995481 2.355554 5.629881 5.139031 3.414299 17 H 4.645204 3.044856 6.582727 4.882655 2.117398 18 H 5.543226 4.399907 7.861464 6.629977 2.136146 19 H 7.052244 5.007577 9.091254 6.586976 1.100569 20 H 3.974650 2.699268 6.563046 5.427549 3.917521 21 H 6.071814 3.818459 8.255103 5.687913 3.389550 22 H 7.383120 4.931787 9.469768 6.429808 2.139121 23 H 4.582507 3.860304 7.364340 6.689368 3.102511 11 12 13 14 15 11 C 0.000000 12 C 1.517853 0.000000 13 C 2.528590 1.484893 0.000000 14 C 2.875131 2.479850 1.342132 0.000000 15 C 2.479543 2.881889 2.428501 1.451544 0.000000 16 H 2.170663 1.125591 2.135212 3.297663 3.824024 17 H 1.127690 2.167916 3.100137 3.458730 3.084503 18 H 1.123411 2.159793 3.405678 3.816293 3.300704 19 H 2.198114 3.502602 3.916890 3.438700 2.134699 20 H 3.504271 2.197804 1.100433 2.137042 3.443289 21 H 3.968718 3.491061 2.138396 1.100215 2.187897 22 H 3.490504 3.974796 3.393981 2.190578 1.099740 23 H 2.168989 1.126354 2.118457 3.092403 3.472734 16 17 18 19 20 16 H 0.000000 17 H 2.312771 0.000000 18 H 2.714010 1.807191 0.000000 19 H 4.324606 2.617194 2.446164 0.000000 20 H 2.447173 3.974800 4.312008 5.017049 0.000000 21 H 4.210878 4.484080 4.912289 4.312610 2.502965 22 H 4.919540 4.029013 4.215075 2.500673 4.316636 23 H 1.802102 3.025742 2.301279 3.967176 2.603331 21 22 23 21 H 0.000000 22 H 2.471209 0.000000 23 H 4.036797 4.497742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.036445 -1.186826 0.055063 2 8 0 -3.357990 -0.733322 0.239090 3 6 0 -3.363916 0.656060 0.018174 4 6 0 -1.963496 1.083712 -0.301770 5 6 0 -1.174660 -0.009421 -0.272152 6 1 0 -1.723517 2.127282 -0.511058 7 1 0 -0.099094 -0.105696 -0.448020 8 8 0 -4.432450 1.231659 0.106579 9 8 0 -1.847669 -2.382310 0.175818 10 6 0 3.695109 -0.346240 1.058656 11 6 0 2.731794 0.757613 1.289343 12 6 0 2.235977 1.445540 0.030454 13 6 0 2.318867 0.620794 -1.201549 14 6 0 3.076600 -0.484141 -1.280781 15 6 0 3.840213 -0.942855 -0.134719 16 1 0 1.170495 1.777055 0.178101 17 1 0 1.851097 0.330416 1.849307 18 1 0 3.201561 1.526150 1.960702 19 1 0 4.265074 -0.676631 1.940265 20 1 0 1.755717 1.000212 -2.067491 21 1 0 3.149023 -1.074454 -2.206393 22 1 0 4.537070 -1.779822 -0.287370 23 1 0 2.837187 2.381860 -0.144263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5405737 0.3086739 0.2847096 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 413.9509668558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995614 0.092226 0.008447 -0.013291 Ang= 10.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.947401688266E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9979 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 0.000474677 -0.000642816 0.001867702 2 8 -0.001654639 -0.000804973 0.000108098 3 6 0.001353675 -0.000014340 -0.001734446 4 6 -0.001561561 0.000592645 -0.001666750 5 6 0.000902079 0.000109399 -0.001184884 6 1 0.000330326 0.000107356 0.000702702 7 1 0.000032817 -0.000068407 0.000223507 8 8 0.000069930 0.000380463 0.000775669 9 8 0.000345255 0.000347803 0.000912696 10 6 -0.000596870 0.000472575 0.000468540 11 6 -0.001578385 0.000542548 0.001060287 12 6 0.001050667 -0.002141823 -0.002377128 13 6 -0.001025161 0.001100458 -0.000386362 14 6 0.000967022 0.000282997 0.001835108 15 6 -0.000065142 -0.001455907 -0.002055651 16 1 0.000412955 0.000830734 0.001033275 17 1 0.000742165 0.000498241 -0.000080723 18 1 -0.000179265 0.000206860 0.000209600 19 1 -0.000209678 0.000189870 -0.000026485 20 1 -0.000071809 -0.000214451 0.000372942 21 1 0.000155982 -0.000012313 0.000016470 22 1 -0.000038900 -0.000321065 -0.000124326 23 1 0.000143861 0.000014145 0.000050158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377128 RMS 0.000893973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730126 RMS 0.000497649 Search for a saddle point. Step number 47 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 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 --- -0.42950 0.00082 0.00548 0.01319 0.01554 Eigenvalues --- 0.02251 0.02334 0.02660 0.03348 0.03539 Eigenvalues --- 0.03767 0.03912 0.04240 0.04309 0.05492 Eigenvalues --- 0.05845 0.06428 0.07789 0.09186 0.10141 Eigenvalues --- 0.10899 0.11086 0.11528 0.12458 0.12960 Eigenvalues --- 0.14683 0.15313 0.15732 0.16550 0.19059 Eigenvalues --- 0.21231 0.22361 0.24211 0.28135 0.29765 Eigenvalues --- 0.30434 0.32078 0.32940 0.33479 0.34607 Eigenvalues --- 0.35181 0.35746 0.36347 0.36639 0.37042 Eigenvalues --- 0.37397 0.38725 0.40006 0.43405 0.44865 Eigenvalues --- 0.45795 0.48132 0.52599 0.55255 0.67614 Eigenvalues --- 0.75599 0.77626 0.80683 0.98741 1.18968 Eigenvalues --- 1.39977 4.67076 6.72247 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A41 D8 1 -0.48320 -0.39995 -0.39420 -0.28795 0.22555 A3 D9 R4 A4 A6 1 -0.19989 0.18218 -0.14008 0.13073 0.12118 RFO step: Lambda0=1.165152907D-06 Lambda=-4.51515330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17764891 RMS(Int)= 0.00702401 Iteration 2 RMS(Cart)= 0.02535856 RMS(Int)= 0.00016731 Iteration 3 RMS(Cart)= 0.00031257 RMS(Int)= 0.00010304 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66311 0.00135 0.00000 0.00173 0.00167 2.66478 R2 2.82577 0.00161 0.00000 0.00380 0.00373 2.82950 R3 2.29849 0.00080 0.00000 0.00036 0.00036 2.29885 R4 8.58408 -0.00017 0.00000 -0.17056 -0.17056 8.41352 R5 2.65856 0.00139 0.00000 0.00381 0.00384 2.66240 R6 2.83234 -0.00053 0.00000 -0.00467 -0.00458 2.82775 R7 2.29965 -0.00050 0.00000 -0.00026 -0.00026 2.29939 R8 2.54803 0.00087 0.00000 0.00133 0.00135 2.54939 R9 2.06182 -0.00052 0.00000 -0.00157 -0.00157 2.06025 R10 2.06754 0.00005 0.00000 0.00111 0.00111 2.06864 R11 2.80272 -0.00024 0.00000 0.00092 0.00090 2.80362 R12 2.53614 0.00113 0.00000 0.00178 0.00184 2.53798 R13 2.07977 0.00009 0.00000 -0.00016 -0.00016 2.07961 R14 2.86833 0.00139 0.00000 0.00568 0.00559 2.87392 R15 2.13103 -0.00102 0.00000 -0.00339 -0.00339 2.12764 R16 2.12294 0.00013 0.00000 -0.00078 -0.00078 2.12216 R17 2.80604 -0.00058 0.00000 -0.00218 -0.00222 2.80382 R18 2.12706 -0.00088 0.00000 -0.00371 -0.00371 2.12335 R19 2.12850 0.00004 0.00000 -0.00068 -0.00068 2.12782 R20 2.53626 0.00060 0.00000 0.00190 0.00193 2.53819 R21 2.07952 -0.00012 0.00000 -0.00046 -0.00046 2.07906 R22 2.74302 -0.00173 0.00000 -0.00341 -0.00334 2.73969 R23 2.07910 0.00009 0.00000 0.00004 0.00004 2.07915 R24 2.07821 -0.00005 0.00000 0.00022 0.00022 2.07842 A1 1.89193 -0.00067 0.00000 -0.00227 -0.00218 1.88975 A2 2.03630 0.00066 0.00000 0.00358 0.00332 2.03962 A3 2.26984 -0.00037 0.00000 -0.00843 -0.00900 2.26084 A4 2.35489 0.00002 0.00000 -0.00112 -0.00108 2.35381 A5 0.83688 0.00027 0.00000 0.03133 0.03155 0.86843 A6 1.72769 -0.00029 0.00000 -0.02641 -0.02662 1.70108 A7 1.87680 -0.00027 0.00000 -0.00035 -0.00054 1.87626 A8 1.88743 0.00072 0.00000 0.00198 0.00196 1.88939 A9 2.04813 -0.00085 0.00000 -0.00563 -0.00566 2.04247 A10 2.34756 0.00013 0.00000 0.00380 0.00376 2.35132 A11 1.88664 -0.00028 0.00000 -0.00044 -0.00045 1.88619 A12 2.11690 0.00070 0.00000 0.00710 0.00710 2.12400 A13 2.27964 -0.00042 0.00000 -0.00665 -0.00665 2.27298 A14 1.88177 0.00050 0.00000 0.00157 0.00141 1.88318 A15 2.13228 -0.00049 0.00000 -0.00071 -0.00066 2.13162 A16 2.26912 -0.00001 0.00000 -0.00080 -0.00075 2.26837 A17 2.14052 -0.00028 0.00000 -0.00398 -0.00416 2.13636 A18 2.02106 -0.00013 0.00000 0.00119 0.00128 2.02234 A19 2.12099 0.00042 0.00000 0.00283 0.00292 2.12391 A20 2.00478 -0.00046 0.00000 -0.00701 -0.00728 1.99749 A21 1.87815 -0.00001 0.00000 -0.00124 -0.00116 1.87699 A22 1.90764 0.00014 0.00000 0.00483 0.00492 1.91256 A23 1.90543 0.00010 0.00000 -0.00005 -0.00001 1.90542 A24 1.89884 0.00029 0.00000 0.00213 0.00223 1.90107 A25 1.86396 -0.00002 0.00000 0.00188 0.00184 1.86580 A26 2.00223 0.00005 0.00000 -0.00504 -0.00541 1.99682 A27 1.91124 -0.00102 0.00000 -0.01174 -0.01160 1.89964 A28 1.90821 0.00018 0.00000 0.00141 0.00150 1.90971 A29 1.90208 0.00053 0.00000 0.00878 0.00884 1.91092 A30 1.87887 0.00007 0.00000 0.00170 0.00180 1.88067 A31 1.85540 0.00023 0.00000 0.00601 0.00594 1.86134 A32 2.13857 0.00022 0.00000 -0.00202 -0.00225 2.13633 A33 2.01842 0.00017 0.00000 0.00404 0.00415 2.02257 A34 2.12507 -0.00039 0.00000 -0.00202 -0.00191 2.12316 A35 2.10663 -0.00030 0.00000 -0.00292 -0.00303 2.10361 A36 2.12769 0.00023 0.00000 0.00166 0.00172 2.12940 A37 2.04886 0.00008 0.00000 0.00125 0.00130 2.05016 A38 2.09984 0.00071 0.00000 0.00269 0.00260 2.10244 A39 2.12971 -0.00001 0.00000 0.00059 0.00063 2.13034 A40 2.05360 -0.00070 0.00000 -0.00323 -0.00320 2.05040 A41 2.21276 -0.00164 0.00000 0.02225 0.02225 2.23501 D1 0.01931 -0.00011 0.00000 -0.02262 -0.02263 -0.00333 D2 -3.11154 -0.00025 0.00000 -0.03677 -0.03679 3.13486 D3 0.89233 -0.00020 0.00000 0.01961 0.01960 0.91193 D4 -0.01804 0.00024 0.00000 0.02113 0.02118 0.00314 D5 3.12868 -0.00005 0.00000 0.01052 0.01057 3.13925 D6 3.10999 0.00042 0.00000 0.03903 0.03904 -3.13416 D7 -0.02648 0.00013 0.00000 0.02841 0.02843 0.00195 D8 -2.24897 0.00023 0.00000 0.03947 0.03936 -2.20961 D9 0.89775 -0.00006 0.00000 0.02885 0.02874 0.92649 D10 -2.06353 0.00030 0.00000 -0.03953 -0.03920 -2.10273 D11 -0.69710 -0.00016 0.00000 -0.00142 -0.00151 -0.69861 D12 1.83537 -0.00002 0.00000 0.00049 0.00025 1.83563 D13 -0.01377 -0.00007 0.00000 0.01608 0.01613 0.00235 D14 3.11737 0.00039 0.00000 0.02786 0.02784 -3.13798 D15 0.00250 0.00022 0.00000 -0.00289 -0.00289 -0.00038 D16 -3.14101 0.00028 0.00000 0.00225 0.00226 -3.13874 D17 -3.12607 -0.00034 0.00000 -0.01747 -0.01749 3.13962 D18 0.01360 -0.00028 0.00000 -0.01233 -0.01234 0.00126 D19 0.00921 -0.00027 0.00000 -0.01080 -0.01084 -0.00164 D20 -3.13805 0.00005 0.00000 0.00093 0.00089 -3.13717 D21 -3.13023 -0.00033 0.00000 -0.01661 -0.01661 3.13635 D22 0.00570 -0.00002 0.00000 -0.00488 -0.00488 0.00082 D23 -0.31029 0.00017 0.00000 -0.02784 -0.02781 -0.33811 D24 1.81543 -0.00002 0.00000 -0.03345 -0.03344 1.78198 D25 -2.44981 0.00002 0.00000 -0.02938 -0.02934 -2.47914 D26 2.86855 0.00011 0.00000 -0.02902 -0.02900 2.83955 D27 -1.28891 -0.00009 0.00000 -0.03463 -0.03463 -1.32354 D28 0.72904 -0.00005 0.00000 -0.03057 -0.03053 0.69852 D29 0.04109 -0.00022 0.00000 -0.00740 -0.00737 0.03371 D30 -3.11036 0.00001 0.00000 -0.00128 -0.00126 -3.11161 D31 -3.13986 -0.00017 0.00000 -0.00620 -0.00616 3.13717 D32 -0.00811 0.00006 0.00000 -0.00008 -0.00005 -0.00816 D33 0.41402 0.00015 0.00000 0.05017 0.05015 0.46417 D34 2.55876 0.00009 0.00000 0.04897 0.04897 2.60773 D35 -1.69808 -0.00010 0.00000 0.05037 0.05040 -1.64768 D36 -1.69682 0.00041 0.00000 0.05660 0.05659 -1.64023 D37 0.44792 0.00035 0.00000 0.05540 0.05541 0.50332 D38 2.47425 0.00016 0.00000 0.05680 0.05684 2.53110 D39 2.55827 0.00023 0.00000 0.05320 0.05316 2.61143 D40 -1.58018 0.00016 0.00000 0.05200 0.05198 -1.52820 D41 0.44616 -0.00003 0.00000 0.05340 0.05341 0.49957 D42 -1.65563 0.00050 0.00000 0.22323 0.22335 -1.43228 D43 0.53075 -0.00002 0.00000 0.21374 0.21362 0.74437 D44 2.58098 0.00036 0.00000 0.21726 0.21726 2.79824 D45 -0.29185 -0.00039 0.00000 -0.04202 -0.04199 -0.33384 D46 2.90001 -0.00042 0.00000 -0.04187 -0.04185 2.85815 D47 -2.44151 0.00050 0.00000 -0.02985 -0.02977 -2.47128 D48 0.75035 0.00047 0.00000 -0.02970 -0.02963 0.72072 D49 1.83629 -0.00008 0.00000 -0.04228 -0.04232 1.79397 D50 -1.25504 -0.00011 0.00000 -0.04214 -0.04218 -1.29721 D51 0.02235 0.00025 0.00000 0.00704 0.00706 0.02941 D52 -3.11589 0.00017 0.00000 0.00962 0.00964 -3.10625 D53 3.11065 0.00030 0.00000 0.00706 0.00708 3.11773 D54 -0.02759 0.00021 0.00000 0.00964 0.00966 -0.01793 D55 0.11719 0.00013 0.00000 0.01994 0.01994 0.13714 D56 -3.01497 -0.00010 0.00000 0.01406 0.01408 -3.00089 D57 -3.02761 0.00021 0.00000 0.01747 0.01748 -3.01013 D58 0.12341 -0.00002 0.00000 0.01159 0.01162 0.13503 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.596686 0.001800 NO RMS Displacement 0.196630 0.001200 NO Predicted change in Energy=-2.762872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216385 -1.536086 0.898011 2 8 0 -4.476085 -1.807944 0.325517 3 6 0 -4.397430 -1.486345 -1.043912 4 6 0 -3.014179 -0.992921 -1.330804 5 6 0 -2.311843 -1.023254 -0.179365 6 1 0 -2.713721 -0.679488 -2.330856 7 1 0 -1.273590 -0.738443 0.018717 8 8 0 -5.402070 -1.653608 -1.709707 9 8 0 -3.096737 -1.749005 2.089740 10 6 0 1.224687 1.872251 1.371032 11 6 0 0.274771 2.303647 0.316208 12 6 0 0.394443 1.535600 -0.990946 13 6 0 0.931007 0.159829 -0.846828 14 6 0 1.619786 -0.234242 0.236848 15 6 0 1.837741 0.677631 1.342670 16 1 0 -0.615622 1.494542 -1.481483 17 1 0 -0.766634 2.177579 0.725140 18 1 0 0.413963 3.398608 0.109300 19 1 0 1.372290 2.578215 2.202233 20 1 0 0.773680 -0.509486 -1.705715 21 1 0 2.042824 -1.246264 0.322710 22 1 0 2.519718 0.352300 2.141887 23 1 0 1.071922 2.096472 -1.694015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410142 0.000000 3 C 2.273413 1.408882 0.000000 4 C 2.302940 2.354747 1.496382 0.000000 5 C 1.497308 2.356818 2.304685 1.349077 0.000000 6 H 3.378168 3.381665 2.267624 1.090239 2.215536 7 H 2.276806 3.390271 3.383329 2.217118 1.094679 8 O 3.404589 2.241295 1.216783 2.506412 3.505538 9 O 1.216498 2.240214 3.403024 3.504083 2.508308 10 C 5.618152 6.865548 6.979995 5.785941 4.826461 11 C 5.222089 6.282986 6.167936 4.939353 4.243164 12 C 5.103087 6.052637 5.665422 4.257655 3.811874 13 C 4.808477 5.872237 5.580410 4.138545 3.515859 14 C 5.051781 6.296352 6.278137 4.950430 4.031561 15 C 5.535563 6.861275 7.018257 5.786133 4.735889 16 H 4.648728 5.392110 4.835208 3.458794 3.303328 17 H 4.452244 5.459316 5.453125 4.396639 3.667579 18 H 6.176786 7.146153 6.952853 5.754266 5.202519 19 H 6.299556 7.547447 7.768384 6.669068 5.675863 20 H 4.873799 5.776844 5.304019 3.836944 3.480539 21 H 5.298514 6.543063 6.588033 5.326497 4.389184 22 H 6.165721 7.543681 7.834339 6.670323 5.533926 23 H 6.188995 7.078373 6.570618 5.135416 4.845279 6 7 8 9 10 6 H 0.000000 7 H 2.756438 0.000000 8 O 2.926082 4.568295 0.000000 9 O 4.564235 2.938407 4.445161 0.000000 10 C 5.977157 3.858221 8.113972 5.683726 0.000000 11 C 4.983687 3.426403 7.210460 5.562056 1.483609 12 C 4.045078 2.995501 6.654865 5.698034 2.526179 13 C 4.023784 2.533043 6.643867 5.337584 2.817364 14 C 5.056742 2.945068 7.423620 5.288980 2.424828 15 C 6.004363 3.665856 8.195520 5.549392 1.343040 16 H 3.138450 2.769431 5.733500 5.424957 3.415588 17 H 4.614444 3.042897 6.487969 4.765456 2.115599 18 H 5.689256 4.468918 7.915801 6.537971 2.139861 19 H 6.917877 4.771650 8.894018 6.221711 1.100485 20 H 3.547065 2.686522 6.280837 5.560756 3.916944 21 H 5.476073 3.368812 7.728072 5.458043 3.390201 22 H 6.961243 4.481825 9.034001 5.996897 2.140461 23 H 4.737364 4.058525 7.481706 6.817787 3.077032 11 12 13 14 15 11 C 0.000000 12 C 1.520813 0.000000 13 C 2.525719 1.483718 0.000000 14 C 2.873369 2.478162 1.343154 0.000000 15 C 2.477989 2.874889 2.425735 1.449779 0.000000 16 H 2.163133 1.123629 2.139231 3.307326 3.829122 17 H 1.125896 2.169144 3.069916 3.427872 3.068217 18 H 1.122997 2.163729 3.416315 3.829867 3.309390 19 H 2.199324 3.498517 3.916644 3.440045 2.137220 20 H 3.500115 2.199339 1.100191 2.136634 3.440077 21 H 3.965845 3.490218 2.140340 1.100237 2.187178 22 H 3.490078 3.966313 3.390202 2.187026 1.099855 23 H 2.172411 1.125993 2.118531 3.075812 3.438175 16 17 18 19 20 16 H 0.000000 17 H 2.314849 0.000000 18 H 2.686280 1.806648 0.000000 19 H 4.323876 2.630078 2.443727 0.000000 20 H 2.448789 3.937250 4.323989 5.016402 0.000000 21 H 4.223087 4.447213 4.926821 4.313798 2.503613 22 H 4.925838 4.017328 4.224406 2.504981 4.312235 23 H 1.804243 3.039601 2.319572 3.937391 2.622996 21 22 23 21 H 0.000000 22 H 2.468246 0.000000 23 H 4.022900 4.455603 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.969799 -1.198611 0.017198 2 8 0 -3.281175 -0.717562 0.210553 3 6 0 -3.251635 0.678945 0.026588 4 6 0 -1.847353 1.078994 -0.300694 5 6 0 -1.085874 -0.034606 -0.307921 6 1 0 -1.575920 2.118864 -0.484034 7 1 0 -0.014600 -0.152695 -0.499621 8 8 0 -4.303390 1.276376 0.158679 9 8 0 -1.799351 -2.396368 0.144453 10 6 0 3.549009 -0.627781 0.900687 11 6 0 2.762840 0.533006 1.386084 12 6 0 2.345912 1.510146 0.297857 13 6 0 2.218828 0.907112 -1.051816 14 6 0 2.795275 -0.262256 -1.374850 15 6 0 3.547785 -1.010123 -0.386779 16 1 0 1.369897 1.983974 0.590131 17 1 0 1.842240 0.130744 1.894337 18 1 0 3.351208 1.086243 2.166388 19 1 0 4.109582 -1.182748 1.668043 20 1 0 1.662454 1.500535 -1.792570 21 1 0 2.724081 -0.687521 -2.387076 22 1 0 4.110821 -1.888207 -0.735549 23 1 0 3.101630 2.342289 0.232357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4819937 0.3305211 0.3014559 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.6282105420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998308 -0.057452 -0.005052 0.007416 Ang= -6.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948866903955E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9979 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 0.000158670 0.000069438 0.000142717 2 8 -0.000030952 0.000043478 0.000008070 3 6 -0.000118825 -0.000123255 0.000107769 4 6 0.000073277 0.000137791 0.000055704 5 6 -0.000118110 0.000152050 -0.000202137 6 1 0.000011585 -0.000126364 -0.000076568 7 1 -0.000045870 0.000033131 -0.000042542 8 8 -0.000056924 -0.000048169 -0.000055547 9 8 0.000094383 -0.000127649 -0.000024492 10 6 0.000133090 -0.000040269 -0.000071415 11 6 0.000053137 -0.000614380 -0.000224357 12 6 0.000098267 0.000192055 -0.000012336 13 6 -0.000154070 -0.000088722 0.000007761 14 6 0.000157842 0.000047371 0.000029153 15 6 -0.000119184 0.000086704 0.000013000 16 1 0.000101848 -0.000016319 0.000017770 17 1 -0.000270350 0.000497639 0.000217686 18 1 -0.000005321 -0.000000890 0.000080065 19 1 -0.000055283 -0.000026831 0.000003734 20 1 0.000065743 -0.000012839 -0.000044142 21 1 -0.000000789 -0.000007034 0.000002083 22 1 -0.000024465 -0.000013228 0.000026140 23 1 0.000052302 -0.000013709 0.000041884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614380 RMS 0.000134394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000505208 RMS 0.000114052 Search for a saddle point. Step number 48 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 35 36 37 38 39 40 42 43 44 45 46 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 --- -0.42543 0.00133 0.00784 0.01312 0.01550 Eigenvalues --- 0.02144 0.02316 0.02619 0.03338 0.03535 Eigenvalues --- 0.03760 0.03904 0.04184 0.04310 0.05477 Eigenvalues --- 0.05816 0.06430 0.07800 0.09199 0.10136 Eigenvalues --- 0.10900 0.11111 0.11528 0.12458 0.12961 Eigenvalues --- 0.14747 0.15312 0.15740 0.16599 0.19076 Eigenvalues --- 0.21235 0.22344 0.24196 0.28144 0.29791 Eigenvalues --- 0.30474 0.32072 0.32956 0.33625 0.34598 Eigenvalues --- 0.35190 0.35747 0.36366 0.36642 0.37038 Eigenvalues --- 0.37397 0.38713 0.40031 0.43402 0.44907 Eigenvalues --- 0.45796 0.48133 0.52590 0.55251 0.67756 Eigenvalues --- 0.75582 0.77782 0.80673 0.98693 1.18966 Eigenvalues --- 1.39967 4.68141 6.73001 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 -0.46799 -0.38717 -0.38635 -0.27545 0.21756 A3 D9 R4 D17 A4 1 -0.20058 0.18272 -0.15388 0.14161 0.13066 RFO step: Lambda0=5.730379676D-07 Lambda=-7.89897505D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02359564 RMS(Int)= 0.00011812 Iteration 2 RMS(Cart)= 0.00022755 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66478 0.00005 0.00000 -0.00015 -0.00015 2.66463 R2 2.82950 0.00015 0.00000 0.00029 0.00029 2.82980 R3 2.29885 0.00001 0.00000 0.00004 0.00004 2.29888 R4 8.41352 0.00001 0.00000 0.02016 0.02016 8.43368 R5 2.66240 -0.00012 0.00000 -0.00022 -0.00022 2.66218 R6 2.82775 0.00012 0.00000 0.00013 0.00013 2.82788 R7 2.29939 0.00008 0.00000 -0.00002 -0.00002 2.29937 R8 2.54939 0.00007 0.00000 0.00001 0.00001 2.54939 R9 2.06025 0.00004 0.00000 0.00008 0.00008 2.06033 R10 2.06864 -0.00004 0.00000 -0.00020 -0.00020 2.06844 R11 2.80362 -0.00002 0.00000 -0.00006 -0.00006 2.80355 R12 2.53798 -0.00014 0.00000 -0.00020 -0.00020 2.53778 R13 2.07961 -0.00002 0.00000 0.00003 0.00003 2.07964 R14 2.87392 -0.00003 0.00000 -0.00018 -0.00018 2.87374 R15 2.12764 0.00027 0.00000 0.00006 0.00006 2.12770 R16 2.12216 -0.00002 0.00000 0.00020 0.00020 2.12236 R17 2.80382 0.00010 0.00000 0.00018 0.00018 2.80400 R18 2.12335 -0.00010 0.00000 -0.00014 -0.00014 2.12321 R19 2.12782 0.00000 0.00000 0.00006 0.00006 2.12788 R20 2.53819 0.00006 0.00000 0.00006 0.00006 2.53825 R21 2.07906 0.00003 0.00000 0.00003 0.00003 2.07909 R22 2.73969 -0.00006 0.00000 -0.00018 -0.00018 2.73951 R23 2.07915 0.00001 0.00000 0.00004 0.00004 2.07919 R24 2.07842 0.00001 0.00000 0.00005 0.00005 2.07848 A1 1.88975 -0.00007 0.00000 -0.00005 -0.00005 1.88970 A2 2.03962 -0.00004 0.00000 -0.00023 -0.00023 2.03939 A3 2.26084 0.00022 0.00000 0.00120 0.00119 2.26203 A4 2.35381 0.00011 0.00000 0.00029 0.00029 2.35410 A5 0.86843 0.00021 0.00000 -0.00412 -0.00412 0.86432 A6 1.70108 -0.00016 0.00000 0.00268 0.00268 1.70376 A7 1.87626 0.00012 0.00000 0.00015 0.00015 1.87641 A8 1.88939 -0.00005 0.00000 -0.00003 -0.00003 1.88936 A9 2.04247 0.00003 0.00000 0.00012 0.00012 2.04260 A10 2.35132 0.00002 0.00000 -0.00009 -0.00009 2.35123 A11 1.88619 0.00004 0.00000 0.00002 0.00002 1.88622 A12 2.12400 -0.00006 0.00000 -0.00016 -0.00016 2.12384 A13 2.27298 0.00003 0.00000 0.00014 0.00014 2.27313 A14 1.88318 -0.00004 0.00000 -0.00009 -0.00010 1.88308 A15 2.13162 0.00007 0.00000 0.00044 0.00044 2.13206 A16 2.26837 -0.00002 0.00000 -0.00034 -0.00034 2.26803 A17 2.13636 0.00010 0.00000 0.00053 0.00052 2.13688 A18 2.02234 -0.00007 0.00000 -0.00064 -0.00064 2.02170 A19 2.12391 -0.00003 0.00000 0.00009 0.00009 2.12400 A20 1.99749 -0.00009 0.00000 0.00010 0.00009 1.99759 A21 1.87699 -0.00030 0.00000 0.00009 0.00009 1.87708 A22 1.91256 0.00001 0.00000 -0.00081 -0.00081 1.91176 A23 1.90542 0.00051 0.00000 0.00191 0.00191 1.90733 A24 1.90107 -0.00001 0.00000 0.00022 0.00022 1.90129 A25 1.86580 -0.00013 0.00000 -0.00162 -0.00162 1.86417 A26 1.99682 0.00002 0.00000 0.00069 0.00069 1.99751 A27 1.89964 0.00004 0.00000 0.00047 0.00047 1.90011 A28 1.90971 -0.00003 0.00000 -0.00069 -0.00069 1.90902 A29 1.91092 -0.00005 0.00000 -0.00039 -0.00039 1.91053 A30 1.88067 0.00000 0.00000 -0.00102 -0.00102 1.87965 A31 1.86134 0.00002 0.00000 0.00096 0.00096 1.86230 A32 2.13633 -0.00002 0.00000 -0.00010 -0.00010 2.13623 A33 2.02257 0.00003 0.00000 0.00025 0.00025 2.02282 A34 2.12316 -0.00001 0.00000 -0.00025 -0.00025 2.12290 A35 2.10361 -0.00003 0.00000 0.00005 0.00004 2.10365 A36 2.12940 0.00002 0.00000 -0.00006 -0.00006 2.12934 A37 2.05016 0.00002 0.00000 0.00002 0.00002 2.05018 A38 2.10244 0.00001 0.00000 0.00027 0.00027 2.10270 A39 2.13034 -0.00001 0.00000 -0.00021 -0.00021 2.13013 A40 2.05040 0.00000 0.00000 -0.00006 -0.00006 2.05035 A41 2.23501 -0.00026 0.00000 -0.00467 -0.00467 2.23034 D1 -0.00333 -0.00003 0.00000 -0.00230 -0.00230 -0.00563 D2 3.13486 0.00007 0.00000 -0.00196 -0.00196 3.13289 D3 0.91193 0.00014 0.00000 -0.00802 -0.00802 0.90391 D4 0.00314 0.00004 0.00000 -0.00002 -0.00002 0.00313 D5 3.13925 0.00010 0.00000 0.00054 0.00054 3.13979 D6 -3.13416 -0.00009 0.00000 -0.00044 -0.00044 -3.13459 D7 0.00195 -0.00003 0.00000 0.00012 0.00012 0.00207 D8 -2.20961 -0.00026 0.00000 -0.00256 -0.00257 -2.21218 D9 0.92649 -0.00021 0.00000 -0.00201 -0.00201 0.92448 D10 -2.10273 -0.00029 0.00000 0.00193 0.00193 -2.10080 D11 -0.69861 -0.00042 0.00000 -0.00340 -0.00340 -0.70201 D12 1.83563 -0.00024 0.00000 -0.00233 -0.00233 1.83330 D13 0.00235 0.00001 0.00000 0.00360 0.00360 0.00595 D14 -3.13798 -0.00004 0.00000 0.00519 0.00519 -3.13279 D15 -0.00038 0.00001 0.00000 -0.00369 -0.00369 -0.00407 D16 -3.13874 -0.00009 0.00000 -0.00500 -0.00500 3.13944 D17 3.13962 0.00007 0.00000 -0.00567 -0.00567 3.13395 D18 0.00126 -0.00003 0.00000 -0.00699 -0.00699 -0.00573 D19 -0.00164 -0.00003 0.00000 0.00220 0.00219 0.00056 D20 -3.13717 -0.00010 0.00000 0.00158 0.00158 -3.13559 D21 3.13635 0.00008 0.00000 0.00366 0.00366 3.14002 D22 0.00082 0.00002 0.00000 0.00304 0.00304 0.00387 D23 -0.33811 -0.00010 0.00000 0.00317 0.00317 -0.33494 D24 1.78198 0.00027 0.00000 0.00573 0.00573 1.78771 D25 -2.47914 -0.00003 0.00000 0.00343 0.00343 -2.47571 D26 2.83955 -0.00008 0.00000 0.00384 0.00384 2.84339 D27 -1.32354 0.00030 0.00000 0.00640 0.00640 -1.31714 D28 0.69852 -0.00001 0.00000 0.00411 0.00411 0.70262 D29 0.03371 0.00011 0.00000 0.00056 0.00056 0.03428 D30 -3.11161 0.00005 0.00000 0.00087 0.00087 -3.11074 D31 3.13717 0.00008 0.00000 -0.00016 -0.00016 3.13700 D32 -0.00816 0.00002 0.00000 0.00014 0.00014 -0.00801 D33 0.46417 0.00002 0.00000 -0.00341 -0.00341 0.46077 D34 2.60773 0.00001 0.00000 -0.00308 -0.00308 2.60465 D35 -1.64768 0.00003 0.00000 -0.00205 -0.00205 -1.64974 D36 -1.64023 0.00009 0.00000 -0.00499 -0.00499 -1.64522 D37 0.50332 0.00008 0.00000 -0.00466 -0.00466 0.49866 D38 2.53110 0.00010 0.00000 -0.00363 -0.00363 2.52747 D39 2.61143 -0.00003 0.00000 -0.00423 -0.00423 2.60720 D40 -1.52820 -0.00005 0.00000 -0.00390 -0.00390 -1.53210 D41 0.49957 -0.00002 0.00000 -0.00287 -0.00287 0.49670 D42 -1.43228 -0.00009 0.00000 -0.02497 -0.02497 -1.45726 D43 0.74437 -0.00007 0.00000 -0.02361 -0.02361 0.72077 D44 2.79824 0.00011 0.00000 -0.02324 -0.02324 2.77500 D45 -0.33384 0.00001 0.00000 0.00006 0.00007 -0.33378 D46 2.85815 0.00003 0.00000 0.00228 0.00228 2.86044 D47 -2.47128 -0.00002 0.00000 -0.00073 -0.00073 -2.47201 D48 0.72072 0.00000 0.00000 0.00148 0.00148 0.72221 D49 1.79397 -0.00002 0.00000 -0.00111 -0.00111 1.79287 D50 -1.29721 0.00001 0.00000 0.00111 0.00111 -1.29610 D51 0.02941 -0.00001 0.00000 0.00368 0.00368 0.03309 D52 -3.10625 -0.00001 0.00000 0.00182 0.00182 -3.10442 D53 3.11773 -0.00004 0.00000 0.00135 0.00135 3.11908 D54 -0.01793 -0.00004 0.00000 -0.00051 -0.00050 -0.01843 D55 0.13714 -0.00005 0.00000 -0.00416 -0.00416 0.13298 D56 -3.00089 0.00001 0.00000 -0.00445 -0.00445 -3.00534 D57 -3.01013 -0.00005 0.00000 -0.00238 -0.00238 -3.01251 D58 0.13503 0.00000 0.00000 -0.00267 -0.00267 0.13236 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.069462 0.001800 NO RMS Displacement 0.023617 0.001200 NO Predicted change in Energy=-3.674914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216822 -1.553889 0.882723 2 8 0 -4.480478 -1.821285 0.317087 3 6 0 -4.416222 -1.474814 -1.046896 4 6 0 -3.036427 -0.974546 -1.338895 5 6 0 -2.323668 -1.020513 -0.194396 6 1 0 -2.745344 -0.646978 -2.337236 7 1 0 -1.284631 -0.735368 -0.001569 8 8 0 -5.427882 -1.629551 -1.705027 9 8 0 -3.086026 -1.785763 2.069753 10 6 0 1.233797 1.884618 1.368992 11 6 0 0.274043 2.297851 0.315851 12 6 0 0.390656 1.516741 -0.983709 13 6 0 0.942156 0.147822 -0.830053 14 6 0 1.643944 -0.228068 0.251773 15 6 0 1.858174 0.695839 1.348169 16 1 0 -0.622617 1.460237 -1.465852 17 1 0 -0.763771 2.171423 0.733788 18 1 0 0.404908 3.391565 0.096690 19 1 0 1.378416 2.599336 2.193227 20 1 0 0.786312 -0.531414 -1.681412 21 1 0 2.079228 -1.234371 0.343709 22 1 0 2.546888 0.384270 2.147131 23 1 0 1.057902 2.076443 -1.697469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410061 0.000000 3 C 2.273376 1.408765 0.000000 4 C 2.302990 2.354682 1.496451 0.000000 5 C 1.497463 2.356837 2.304761 1.349080 0.000000 6 H 3.378300 3.381585 2.267625 1.090282 2.215649 7 H 2.277127 3.390309 3.383245 2.216853 1.094572 8 O 3.404549 2.241267 1.216773 2.506419 3.505577 9 O 1.216517 2.239999 3.402882 3.504199 2.508618 10 C 5.645156 6.891528 7.003214 5.808811 4.851755 11 C 5.229090 6.290688 6.171601 4.940241 4.244996 12 C 5.091780 6.046687 5.662108 4.251772 3.798450 13 C 4.809004 5.882029 5.602872 4.165063 3.526283 14 C 5.077691 6.328598 6.321908 4.999333 4.070502 15 C 5.570772 6.897648 7.058053 5.828175 4.776314 16 H 4.618512 5.369390 4.814716 3.430855 3.265623 17 H 4.462912 5.470764 5.459512 4.399784 3.671955 18 H 6.179991 7.147683 6.944978 5.741656 5.195795 19 H 6.331107 7.575515 7.789411 6.688749 5.701708 20 H 4.862645 5.779000 5.325314 3.863550 3.481725 21 H 5.332989 6.585964 6.646989 5.391530 4.440810 22 H 6.210921 7.589296 7.883077 6.721025 5.583770 23 H 6.173327 7.065719 6.557493 5.118657 4.825493 6 7 8 9 10 6 H 0.000000 7 H 2.756236 0.000000 8 O 2.925944 4.568135 0.000000 9 O 4.564476 2.939171 4.444958 0.000000 10 C 5.998222 3.883972 8.134920 5.711709 0.000000 11 C 4.982729 3.425002 7.212515 5.571547 1.483575 12 C 4.043292 2.973748 6.653933 5.684846 2.526148 13 C 4.062137 2.534756 6.670983 5.326713 2.817324 14 C 5.113150 2.982966 7.470203 5.301327 2.424839 15 C 6.047954 3.707744 8.235050 5.578901 1.342935 16 H 3.115387 2.720858 5.717916 5.394942 3.415071 17 H 4.615322 3.043267 6.492237 4.778806 2.115661 18 H 5.670795 4.460467 7.904380 6.548611 2.139321 19 H 6.933185 4.798875 8.910980 6.259040 1.100500 20 H 3.593891 2.674374 6.310520 5.535307 3.916940 21 H 5.550585 3.418153 7.791674 5.473857 3.390288 22 H 7.012898 4.533325 9.082486 6.036949 2.140269 23 H 4.721335 4.033587 7.469930 6.802994 3.077486 11 12 13 14 15 11 C 0.000000 12 C 1.520720 0.000000 13 C 2.526281 1.483813 0.000000 14 C 2.874196 2.478206 1.343186 0.000000 15 C 2.478224 2.874917 2.425710 1.449684 0.000000 16 H 2.163345 1.123555 2.138969 3.307251 3.828491 17 H 1.125928 2.170508 3.074207 3.433219 3.070734 18 H 1.123105 2.163893 3.416044 3.828969 3.308340 19 H 2.198881 3.498658 3.916691 3.440053 2.137192 20 H 3.500888 2.199607 1.100209 2.136529 3.439971 21 H 3.966871 3.490262 2.140353 1.100259 2.187125 22 H 3.490158 3.966609 3.390384 2.186927 1.099883 23 H 2.171846 1.126028 2.117874 3.074697 3.438374 16 17 18 19 20 16 H 0.000000 17 H 2.316058 0.000000 18 H 2.688377 1.805672 0.000000 19 H 4.323256 2.627174 2.443524 0.000000 20 H 2.449126 3.942242 4.323988 5.016474 0.000000 21 H 4.223197 4.453565 4.925814 4.313834 2.503377 22 H 4.925151 4.018945 4.223293 2.504789 4.312290 23 H 1.804855 3.039494 2.318394 3.938739 2.622011 21 22 23 21 H 0.000000 22 H 2.468002 0.000000 23 H 4.021319 4.456622 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.974840 -1.197331 0.020433 2 8 0 -3.288618 -0.721221 0.209055 3 6 0 -3.263919 0.675233 0.024864 4 6 0 -1.860977 1.080044 -0.302622 5 6 0 -1.094769 -0.030332 -0.305122 6 1 0 -1.594162 2.120314 -0.490670 7 1 0 -0.022658 -0.144017 -0.494177 8 8 0 -4.317310 1.269388 0.158588 9 8 0 -1.800185 -2.394172 0.150745 10 6 0 3.564289 -0.592880 0.926237 11 6 0 2.757011 0.567736 1.375980 12 6 0 2.331537 1.508959 0.259888 13 6 0 2.226405 0.870358 -1.075341 14 6 0 2.826476 -0.296032 -1.364473 15 6 0 3.580294 -1.007504 -0.350989 16 1 0 1.344909 1.972577 0.531913 17 1 0 1.840978 0.164638 1.891838 18 1 0 3.332610 1.150364 2.144482 19 1 0 4.125501 -1.120198 1.712416 20 1 0 1.667453 1.435809 -1.835800 21 1 0 2.772694 -0.746720 -2.366750 22 1 0 4.158792 -1.886095 -0.672172 23 1 0 3.073746 2.351852 0.178682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4881208 0.3282571 0.2997704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 416.3624402079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007890 0.000661 -0.001020 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948921700567E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9979 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 0.000270982 0.000107313 0.000164627 2 8 -0.000141956 0.000099541 0.000060680 3 6 -0.000058830 -0.000077048 0.000041136 4 6 0.000058796 0.000089477 0.000023245 5 6 -0.000196884 0.000077204 -0.000196159 6 1 -0.000011719 -0.000031678 -0.000025343 7 1 -0.000014381 0.000007592 0.000017528 8 8 -0.000048205 -0.000130639 -0.000083520 9 8 0.000137582 -0.000104988 -0.000091393 10 6 -0.000008090 0.000019365 -0.000002352 11 6 0.000090712 -0.000443362 -0.000118734 12 6 0.000110932 0.000064842 0.000035953 13 6 0.000003232 -0.000034763 0.000045610 14 6 -0.000018233 -0.000022674 0.000008604 15 6 0.000026848 0.000047201 0.000027866 16 1 0.000064565 0.000029718 -0.000005386 17 1 -0.000247656 0.000325279 0.000109622 18 1 0.000030407 -0.000011880 -0.000000241 19 1 -0.000022579 -0.000034977 0.000020048 20 1 0.000023961 0.000012268 -0.000030758 21 1 -0.000015029 -0.000000863 0.000004104 22 1 -0.000005869 -0.000004440 0.000011039 23 1 -0.000028588 0.000017512 -0.000016175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443362 RMS 0.000104612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000404144 RMS 0.000094508 Search for a saddle point. Step number 49 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 42 43 44 45 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 --- -0.42110 -0.00006 0.00877 0.01307 0.01546 Eigenvalues --- 0.02115 0.02304 0.02616 0.03307 0.03520 Eigenvalues --- 0.03762 0.03894 0.04187 0.04316 0.05455 Eigenvalues --- 0.05807 0.06434 0.07800 0.09195 0.10133 Eigenvalues --- 0.10892 0.11120 0.11527 0.12457 0.12963 Eigenvalues --- 0.14734 0.15301 0.15747 0.16584 0.19068 Eigenvalues --- 0.21223 0.22332 0.24178 0.28113 0.29784 Eigenvalues --- 0.30456 0.32068 0.32935 0.33449 0.34592 Eigenvalues --- 0.35187 0.35748 0.36320 0.36643 0.37034 Eigenvalues --- 0.37396 0.38707 0.40022 0.43393 0.44921 Eigenvalues --- 0.45787 0.48103 0.52588 0.55241 0.67717 Eigenvalues --- 0.75592 0.77727 0.80619 0.98652 1.18966 Eigenvalues --- 1.39961 4.67908 6.72514 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 0.47206 0.39265 0.38987 0.27863 -0.22206 A3 D9 R4 A4 D17 1 0.19914 -0.18697 0.15068 -0.13020 -0.12512 RFO step: Lambda0=6.446254945D-07 Lambda=-1.07141121D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.18744310 RMS(Int)= 0.02667190 Iteration 2 RMS(Cart)= 0.14345956 RMS(Int)= 0.00364690 Iteration 3 RMS(Cart)= 0.00822588 RMS(Int)= 0.00025991 Iteration 4 RMS(Cart)= 0.00002460 RMS(Int)= 0.00025964 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 0.00013 0.00000 0.00040 0.00022 2.66485 R2 2.82980 0.00004 0.00000 0.00081 0.00060 2.83040 R3 2.29888 -0.00005 0.00000 -0.00002 -0.00002 2.29887 R4 8.43368 -0.00003 0.00000 0.28054 0.28054 8.71423 R5 2.66218 -0.00004 0.00000 -0.00050 -0.00040 2.66178 R6 2.82788 0.00009 0.00000 0.00062 0.00086 2.82874 R7 2.29937 0.00010 0.00000 -0.00017 -0.00017 2.29920 R8 2.54939 0.00006 0.00000 -0.00046 -0.00041 2.54898 R9 2.06033 0.00001 0.00000 0.00031 0.00031 2.06064 R10 2.06844 -0.00001 0.00000 -0.00145 -0.00145 2.06699 R11 2.80355 0.00002 0.00000 -0.00173 -0.00180 2.80175 R12 2.53778 -0.00004 0.00000 -0.00023 -0.00019 2.53759 R13 2.07964 -0.00001 0.00000 0.00035 0.00035 2.07999 R14 2.87374 -0.00006 0.00000 -0.00102 -0.00114 2.87260 R15 2.12770 0.00020 0.00000 0.00107 0.00107 2.12877 R16 2.12236 -0.00001 0.00000 0.00172 0.00172 2.12408 R17 2.80400 0.00005 0.00000 -0.00054 -0.00056 2.80344 R18 2.12321 -0.00006 0.00000 0.00249 0.00249 2.12570 R19 2.12788 0.00000 0.00000 0.00021 0.00021 2.12810 R20 2.53825 0.00001 0.00000 -0.00038 -0.00030 2.53796 R21 2.07909 0.00001 0.00000 0.00049 0.00049 2.07958 R22 2.73951 0.00000 0.00000 -0.00126 -0.00114 2.73836 R23 2.07919 0.00000 0.00000 0.00031 0.00031 2.07950 R24 2.07848 0.00001 0.00000 0.00024 0.00024 2.07871 A1 1.88970 -0.00006 0.00000 -0.00143 -0.00094 1.88876 A2 2.03939 0.00000 0.00000 0.00289 0.00226 2.04164 A3 2.26203 0.00021 0.00000 0.01675 0.01486 2.27689 A4 2.35410 0.00005 0.00000 -0.00140 -0.00139 2.35271 A5 0.86432 0.00016 0.00000 -0.05328 -0.05254 0.81178 A6 1.70376 -0.00016 0.00000 0.03511 0.03461 1.73836 A7 1.87641 0.00007 0.00000 0.00128 0.00081 1.87722 A8 1.88936 -0.00005 0.00000 -0.00045 -0.00038 1.88898 A9 2.04260 0.00003 0.00000 0.00033 0.00029 2.04289 A10 2.35123 0.00003 0.00000 0.00011 0.00008 2.35131 A11 1.88622 0.00003 0.00000 -0.00021 -0.00020 1.88602 A12 2.12384 -0.00004 0.00000 0.00089 0.00086 2.12470 A13 2.27313 0.00001 0.00000 -0.00066 -0.00068 2.27244 A14 1.88308 0.00000 0.00000 0.00093 0.00054 1.88363 A15 2.13206 -0.00002 0.00000 -0.00527 -0.00509 2.12697 A16 2.26803 0.00002 0.00000 0.00438 0.00456 2.27259 A17 2.13688 0.00005 0.00000 0.00491 0.00450 2.14138 A18 2.02170 -0.00001 0.00000 -0.00292 -0.00272 2.01899 A19 2.12400 -0.00004 0.00000 -0.00195 -0.00174 2.12226 A20 1.99759 -0.00001 0.00000 0.00780 0.00728 2.00487 A21 1.87708 -0.00024 0.00000 0.00392 0.00404 1.88112 A22 1.91176 0.00002 0.00000 -0.00591 -0.00576 1.90600 A23 1.90733 0.00030 0.00000 0.00286 0.00293 1.91026 A24 1.90129 -0.00005 0.00000 0.00001 0.00018 1.90147 A25 1.86417 -0.00002 0.00000 -0.00988 -0.00996 1.85421 A26 1.99751 -0.00003 0.00000 0.00782 0.00726 2.00477 A27 1.90011 0.00002 0.00000 -0.00395 -0.00377 1.89634 A28 1.90902 -0.00001 0.00000 -0.00146 -0.00133 1.90769 A29 1.91053 -0.00001 0.00000 -0.00049 -0.00031 1.91022 A30 1.87965 0.00005 0.00000 -0.00242 -0.00225 1.87740 A31 1.86230 -0.00003 0.00000 0.00005 -0.00002 1.86228 A32 2.13623 0.00003 0.00000 0.00335 0.00304 2.13927 A33 2.02282 -0.00003 0.00000 -0.00363 -0.00348 2.01934 A34 2.12290 0.00000 0.00000 -0.00004 0.00011 2.12301 A35 2.10365 -0.00002 0.00000 0.00129 0.00110 2.10475 A36 2.12934 0.00001 0.00000 -0.00112 -0.00105 2.12829 A37 2.05018 0.00001 0.00000 -0.00013 -0.00007 2.05012 A38 2.10270 -0.00003 0.00000 0.00177 0.00154 2.10424 A39 2.13013 0.00001 0.00000 -0.00206 -0.00194 2.12819 A40 2.05035 0.00002 0.00000 0.00029 0.00041 2.05075 A41 2.23034 -0.00040 0.00000 -0.04361 -0.04361 2.18672 D1 -0.00563 0.00000 0.00000 0.02153 0.02140 0.01578 D2 3.13289 0.00010 0.00000 0.03602 0.03603 -3.11426 D3 0.90391 0.00012 0.00000 -0.05356 -0.05360 0.85031 D4 0.00313 0.00005 0.00000 -0.02202 -0.02187 -0.01874 D5 3.13979 0.00008 0.00000 -0.01572 -0.01558 3.12421 D6 -3.13459 -0.00007 0.00000 -0.04027 -0.04025 3.10834 D7 0.00207 -0.00003 0.00000 -0.03397 -0.03396 -0.03189 D8 -2.21218 -0.00024 0.00000 -0.05772 -0.05807 -2.27025 D9 0.92448 -0.00020 0.00000 -0.05142 -0.05178 0.87270 D10 -2.10080 -0.00025 0.00000 0.05425 0.05500 -2.04579 D11 -0.70201 -0.00039 0.00000 -0.01767 -0.01803 -0.72004 D12 1.83330 -0.00025 0.00000 -0.01273 -0.01311 1.82019 D13 0.00595 -0.00004 0.00000 -0.01372 -0.01366 -0.00770 D14 -3.13279 -0.00008 0.00000 -0.01099 -0.01095 3.13944 D15 -0.00407 0.00007 0.00000 -0.00013 -0.00010 -0.00417 D16 3.13944 -0.00003 0.00000 -0.00866 -0.00872 3.13072 D17 3.13395 0.00012 0.00000 -0.00354 -0.00349 3.13047 D18 -0.00573 0.00002 0.00000 -0.01208 -0.01211 -0.01783 D19 0.00056 -0.00007 0.00000 0.01314 0.01304 0.01359 D20 -3.13559 -0.00011 0.00000 0.00622 0.00608 -3.12951 D21 3.14002 0.00004 0.00000 0.02266 0.02264 -3.12053 D22 0.00387 0.00000 0.00000 0.01574 0.01569 0.01955 D23 -0.33494 -0.00006 0.00000 0.05091 0.05094 -0.28400 D24 1.78771 0.00014 0.00000 0.06250 0.06251 1.85022 D25 -2.47571 -0.00001 0.00000 0.04987 0.04995 -2.42576 D26 2.84339 -0.00005 0.00000 0.04967 0.04968 2.89307 D27 -1.31714 0.00016 0.00000 0.06125 0.06125 -1.25589 D28 0.70262 0.00001 0.00000 0.04863 0.04869 0.75131 D29 0.03428 0.00004 0.00000 -0.00072 -0.00069 0.03358 D30 -3.11074 0.00003 0.00000 0.00150 0.00151 -3.10923 D31 3.13700 0.00003 0.00000 0.00059 0.00063 3.13763 D32 -0.00801 0.00001 0.00000 0.00281 0.00283 -0.00519 D33 0.46077 0.00001 0.00000 -0.06465 -0.06465 0.39611 D34 2.60465 0.00000 0.00000 -0.06282 -0.06285 2.54180 D35 -1.64974 -0.00002 0.00000 -0.06577 -0.06571 -1.71545 D36 -1.64522 0.00011 0.00000 -0.07709 -0.07709 -1.72230 D37 0.49866 0.00009 0.00000 -0.07526 -0.07528 0.42338 D38 2.52747 0.00007 0.00000 -0.07821 -0.07814 2.44932 D39 2.60720 -0.00001 0.00000 -0.06686 -0.06690 2.54030 D40 -1.53210 -0.00002 0.00000 -0.06503 -0.06510 -1.59720 D41 0.49670 -0.00004 0.00000 -0.06798 -0.06796 0.42874 D42 -1.45726 -0.00008 0.00000 -0.35684 -0.35664 -1.81389 D43 0.72077 -0.00006 0.00000 -0.34291 -0.34311 0.37765 D44 2.77500 0.00004 0.00000 -0.34687 -0.34687 2.42813 D45 -0.33378 0.00002 0.00000 0.03340 0.03345 -0.30032 D46 2.86044 0.00001 0.00000 0.04007 0.04011 2.90055 D47 -2.47201 0.00001 0.00000 0.03339 0.03346 -2.43855 D48 0.72221 0.00000 0.00000 0.04006 0.04012 0.76232 D49 1.79287 0.00002 0.00000 0.03490 0.03487 1.82774 D50 -1.29610 0.00001 0.00000 0.04157 0.04153 -1.25457 D51 0.03309 -0.00003 0.00000 0.01752 0.01754 0.05063 D52 -3.10442 -0.00002 0.00000 0.00503 0.00504 -3.09938 D53 3.11908 -0.00003 0.00000 0.01037 0.01040 3.12948 D54 -0.01843 -0.00001 0.00000 -0.00212 -0.00210 -0.02054 D55 0.13298 0.00000 0.00000 -0.03630 -0.03631 0.09667 D56 -3.00534 0.00002 0.00000 -0.03842 -0.03841 -3.04375 D57 -3.01251 -0.00001 0.00000 -0.02437 -0.02436 -3.03687 D58 0.13236 0.00000 0.00000 -0.02648 -0.02646 0.10589 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.999040 0.001800 NO RMS Displacement 0.324611 0.001200 NO Predicted change in Energy=-6.843018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.303070 -1.753264 0.654848 2 8 0 -4.612624 -1.938236 0.165507 3 6 0 -4.679977 -1.336359 -1.106195 4 6 0 -3.342156 -0.739014 -1.413016 5 6 0 -2.527898 -0.975912 -0.364068 6 1 0 -3.146295 -0.223485 -2.353728 7 1 0 -1.483776 -0.692813 -0.202595 8 8 0 -5.744829 -1.397523 -1.691569 9 8 0 -3.046361 -2.237094 1.741081 10 6 0 1.370356 2.045590 1.327415 11 6 0 0.280963 2.194755 0.332861 12 6 0 0.359816 1.242485 -0.849387 13 6 0 1.142394 0.006370 -0.603591 14 6 0 2.003738 -0.112505 0.419973 15 6 0 2.160840 0.961361 1.380162 16 1 0 -0.685720 0.968138 -1.160716 17 1 0 -0.697959 2.045665 0.869960 18 1 0 0.271772 3.251600 -0.049770 19 1 0 1.472402 2.869387 2.050221 20 1 0 1.017624 -0.793566 -1.348951 21 1 0 2.607897 -1.019913 0.570079 22 1 0 2.946183 0.850352 2.142349 23 1 0 0.829216 1.773567 -1.724492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410178 0.000000 3 C 2.273973 1.408552 0.000000 4 C 2.303539 2.354561 1.496905 0.000000 5 C 1.497784 2.356395 2.304803 1.348862 0.000000 6 H 3.378806 3.381869 2.268702 1.090445 2.215244 7 H 2.273674 3.387664 3.383244 2.218294 1.093805 8 O 3.405057 2.241203 1.216682 2.506804 3.505518 9 O 1.216508 2.241636 3.403969 3.504293 2.508193 10 C 6.060078 7.281274 7.346194 6.121417 5.214113 11 C 5.341893 6.407560 6.257042 4.978160 4.292848 12 C 4.965276 5.989337 5.667089 4.236580 3.673652 13 C 4.943898 6.123172 5.996293 4.617570 3.807006 14 C 5.559628 6.868355 6.964126 5.686031 4.679308 15 C 6.144068 7.467454 7.632710 6.401256 5.364665 16 H 4.189609 5.062258 4.611699 3.167756 2.794209 17 H 4.611370 5.629593 5.585673 4.467459 3.741849 18 H 6.190690 7.130082 6.832658 5.553730 5.080236 19 H 6.791252 7.980785 8.093394 6.942229 6.051242 20 H 4.858459 5.941679 5.728544 4.360592 3.684288 21 H 5.956888 7.289920 7.484861 6.278113 5.220246 22 H 6.931424 8.295764 8.572809 7.396615 6.291497 23 H 5.930900 6.852970 6.356503 4.879592 4.547593 6 7 8 9 10 6 H 0.000000 7 H 2.758914 0.000000 8 O 2.927320 4.568395 0.000000 9 O 4.564216 2.933317 4.446313 0.000000 10 C 6.252971 4.240973 8.461392 6.166027 0.000000 11 C 4.981139 3.426232 7.301572 5.717994 1.482621 12 C 4.087166 2.750009 6.704149 5.515436 2.530738 13 C 4.637743 2.747075 7.112556 5.298705 2.817653 14 C 5.850519 3.589861 8.133276 5.635841 2.425283 15 C 6.596322 4.304026 8.803378 6.121708 1.342833 16 H 2.982897 2.076932 5.610058 4.926110 3.402814 17 H 4.640642 3.044198 6.624792 4.961438 2.118299 18 H 5.391439 4.320150 7.778775 6.659047 2.134943 19 H 7.091755 5.148149 9.181283 6.825755 1.100683 20 H 4.321203 2.753414 6.798009 5.305473 3.917673 21 H 6.503359 4.176819 8.661737 5.901136 3.391515 22 H 7.647622 5.244489 9.761433 6.753067 2.139146 23 H 4.493199 3.707982 7.298970 6.566254 3.111425 11 12 13 14 15 11 C 0.000000 12 C 1.520114 0.000000 13 C 2.531410 1.483517 0.000000 14 C 2.880797 2.479869 1.343030 0.000000 15 C 2.480330 2.879862 2.425802 1.449080 0.000000 16 H 2.160980 1.124872 2.139482 3.301446 3.815626 17 H 1.126496 2.172589 3.117206 3.487026 3.099798 18 H 1.124016 2.164182 3.405322 3.812816 3.295220 19 H 2.196356 3.506050 3.917715 3.439725 2.136232 20 H 3.507310 2.197220 1.100466 2.136670 3.440170 21 H 3.975549 3.491017 2.139734 1.100423 2.186674 22 H 3.490711 3.974110 3.392072 2.186750 1.100008 23 H 2.170410 1.126140 2.116007 3.087960 3.474446 16 17 18 19 20 16 H 0.000000 17 H 2.298882 0.000000 18 H 2.713888 1.800156 0.000000 19 H 4.310725 2.604228 2.448992 0.000000 20 H 2.457726 3.990993 4.313645 5.017810 0.000000 21 H 4.218520 4.518449 4.907903 4.313563 2.502575 22 H 4.910685 4.040732 4.209971 2.501404 4.314045 23 H 1.805987 3.022827 2.302177 3.982834 2.601288 21 22 23 21 H 0.000000 22 H 2.466650 0.000000 23 H 4.028932 4.504035 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.092478 -1.176706 0.098427 2 8 0 -3.422053 -0.734091 0.256302 3 6 0 -3.442960 0.649907 -0.004716 4 6 0 -2.048700 1.085990 -0.331207 5 6 0 -1.244833 0.005232 -0.259169 6 1 0 -1.815133 2.121570 -0.580384 7 1 0 -0.166324 -0.084472 -0.417856 8 8 0 -4.518072 1.212983 0.081272 9 8 0 -1.883797 -2.364642 0.257024 10 6 0 3.775111 -0.083554 1.147692 11 6 0 2.697609 0.934742 1.162702 12 6 0 2.178674 1.336676 -0.208394 13 6 0 2.407791 0.336555 -1.279882 14 6 0 3.298498 -0.661326 -1.159041 15 6 0 4.042349 -0.840931 0.071511 16 1 0 1.077791 1.553004 -0.127174 17 1 0 1.848260 0.527753 1.780729 18 1 0 3.063930 1.852829 1.697804 19 1 0 4.326934 -0.208016 2.091887 20 1 0 1.841789 0.495640 -2.210129 21 1 0 3.488254 -1.374373 -1.975428 22 1 0 4.825144 -1.613655 0.083657 23 1 0 2.674359 2.296209 -0.527430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5882226 0.2939951 0.2729854 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 412.0666737147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994376 0.105065 0.007505 -0.011027 Ang= 12.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.943772482361E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9979 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 0.000222442 -0.000068816 -0.000160296 2 8 0.000100996 -0.000550934 0.000298138 3 6 0.000085589 0.000430046 0.000251195 4 6 0.000310385 -0.000145661 -0.000307514 5 6 -0.000113811 -0.000508106 0.000158990 6 1 -0.000241400 0.000431191 0.000221877 7 1 -0.000180500 -0.000938414 0.000365174 8 8 0.000037050 -0.000140559 -0.000144058 9 8 -0.000372797 0.000592935 -0.000156927 10 6 -0.000082693 -0.000454909 0.000360884 11 6 -0.000463636 0.000944392 0.000178507 12 6 0.000065426 0.000074909 0.000257311 13 6 0.000563222 0.000382214 -0.000532495 14 6 -0.001030853 -0.000601896 0.000219399 15 6 0.000276425 0.000501646 -0.000196382 16 1 0.000636235 0.000619322 -0.000809949 17 1 0.000276084 -0.000442644 0.000174523 18 1 0.000293158 -0.000077210 -0.000262490 19 1 -0.000034855 -0.000005791 -0.000003263 20 1 -0.000160989 -0.000121080 0.000317620 21 1 -0.000108429 0.000059951 -0.000035916 22 1 0.000088580 0.000011754 -0.000114037 23 1 -0.000165629 0.000007656 -0.000080291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030853 RMS 0.000369310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001965412 RMS 0.000436238 Search for a saddle point. Step number 50 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 38 41 42 43 44 47 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 --- -0.41807 0.00300 0.00806 0.01247 0.01544 Eigenvalues --- 0.01962 0.02307 0.02621 0.03294 0.03507 Eigenvalues --- 0.03746 0.03873 0.04176 0.04314 0.05428 Eigenvalues --- 0.05782 0.06434 0.07789 0.09190 0.10120 Eigenvalues --- 0.10882 0.11065 0.11520 0.12450 0.12921 Eigenvalues --- 0.14591 0.15297 0.15729 0.16500 0.19037 Eigenvalues --- 0.21147 0.22295 0.24036 0.27988 0.29753 Eigenvalues --- 0.30343 0.31663 0.32166 0.33001 0.34543 Eigenvalues --- 0.35171 0.35753 0.36227 0.36650 0.37034 Eigenvalues --- 0.37395 0.38703 0.39961 0.43330 0.45083 Eigenvalues --- 0.45631 0.48021 0.52539 0.55126 0.67344 Eigenvalues --- 0.75653 0.77247 0.80454 0.98592 1.18960 Eigenvalues --- 1.39914 4.65466 6.69909 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 0.47668 0.38456 0.38228 0.27314 -0.22206 A3 D9 R4 A4 D17 1 0.19136 -0.18944 0.15565 -0.13079 -0.11900 RFO step: Lambda0=2.122374813D-06 Lambda=-1.23527533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18621689 RMS(Int)= 0.00973221 Iteration 2 RMS(Cart)= 0.04654020 RMS(Int)= 0.00045026 Iteration 3 RMS(Cart)= 0.00097551 RMS(Int)= 0.00012178 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00012178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66485 -0.00020 0.00000 -0.00014 -0.00022 2.66463 R2 2.83040 -0.00116 0.00000 -0.00093 -0.00102 2.82938 R3 2.29887 -0.00045 0.00000 -0.00018 -0.00018 2.29869 R4 8.71423 0.00080 0.00000 -0.19638 -0.19638 8.51785 R5 2.66178 0.00024 0.00000 0.00016 0.00021 2.66199 R6 2.82874 0.00002 0.00000 -0.00028 -0.00017 2.82857 R7 2.29920 0.00004 0.00000 0.00014 0.00014 2.29933 R8 2.54898 -0.00013 0.00000 0.00005 0.00007 2.54905 R9 2.06064 -0.00003 0.00000 -0.00028 -0.00028 2.06036 R10 2.06699 -0.00036 0.00000 0.00073 0.00073 2.06772 R11 2.80175 0.00000 0.00000 0.00159 0.00156 2.80331 R12 2.53759 -0.00015 0.00000 0.00003 0.00004 2.53763 R13 2.07999 -0.00001 0.00000 -0.00027 -0.00027 2.07972 R14 2.87260 0.00007 0.00000 0.00069 0.00065 2.87325 R15 2.12877 0.00040 0.00000 -0.00100 -0.00100 2.12777 R16 2.12408 0.00001 0.00000 -0.00138 -0.00138 2.12270 R17 2.80344 -0.00025 0.00000 -0.00002 -0.00002 2.80342 R18 2.12570 -0.00052 0.00000 -0.00183 -0.00183 2.12387 R19 2.12810 0.00000 0.00000 -0.00001 -0.00001 2.12809 R20 2.53796 -0.00036 0.00000 -0.00007 -0.00004 2.53792 R21 2.07958 -0.00011 0.00000 -0.00040 -0.00040 2.07918 R22 2.73836 0.00027 0.00000 0.00103 0.00107 2.73943 R23 2.07950 -0.00011 0.00000 -0.00026 -0.00026 2.07924 R24 2.07871 -0.00002 0.00000 -0.00020 -0.00020 2.07851 A1 1.88876 0.00029 0.00000 0.00059 0.00082 1.88958 A2 2.04164 -0.00015 0.00000 -0.00116 -0.00147 2.04017 A3 2.27689 -0.00007 0.00000 -0.00775 -0.00866 2.26823 A4 2.35271 -0.00014 0.00000 0.00073 0.00073 2.35344 A5 0.81178 0.00001 0.00000 0.03692 0.03722 0.84900 A6 1.73836 0.00002 0.00000 -0.02592 -0.02616 1.71221 A7 1.87722 -0.00035 0.00000 -0.00043 -0.00063 1.87658 A8 1.88898 0.00007 0.00000 0.00017 0.00020 1.88918 A9 2.04289 0.00002 0.00000 0.00017 0.00015 2.04304 A10 2.35131 -0.00010 0.00000 -0.00031 -0.00033 2.35097 A11 1.88602 -0.00036 0.00000 -0.00005 -0.00005 1.88597 A12 2.12470 0.00009 0.00000 -0.00078 -0.00080 2.12390 A13 2.27244 0.00027 0.00000 0.00088 0.00087 2.27331 A14 1.88363 0.00035 0.00000 0.00002 -0.00016 1.88347 A15 2.12697 -0.00095 0.00000 0.00101 0.00109 2.12806 A16 2.27259 0.00060 0.00000 -0.00102 -0.00094 2.27165 A17 2.14138 -0.00031 0.00000 -0.00281 -0.00299 2.13839 A18 2.01899 0.00013 0.00000 0.00189 0.00198 2.02096 A19 2.12226 0.00018 0.00000 0.00087 0.00096 2.12322 A20 2.00487 0.00026 0.00000 -0.00433 -0.00455 2.00032 A21 1.88112 -0.00101 0.00000 -0.00599 -0.00594 1.87518 A22 1.90600 0.00034 0.00000 0.00437 0.00444 1.91043 A23 1.91026 0.00077 0.00000 -0.00101 -0.00100 1.90926 A24 1.90147 -0.00082 0.00000 -0.00181 -0.00174 1.89973 A25 1.85421 0.00048 0.00000 0.00995 0.00993 1.86414 A26 2.00477 -0.00017 0.00000 -0.00415 -0.00437 2.00040 A27 1.89634 0.00033 0.00000 0.00279 0.00287 1.89921 A28 1.90769 -0.00005 0.00000 0.00090 0.00095 1.90865 A29 1.91022 -0.00009 0.00000 0.00045 0.00052 1.91074 A30 1.87740 0.00037 0.00000 0.00225 0.00232 1.87972 A31 1.86228 -0.00042 0.00000 -0.00220 -0.00223 1.86005 A32 2.13927 0.00002 0.00000 -0.00185 -0.00199 2.13727 A33 2.01934 0.00013 0.00000 0.00255 0.00261 2.02195 A34 2.12301 -0.00013 0.00000 -0.00033 -0.00027 2.12274 A35 2.10475 0.00014 0.00000 -0.00038 -0.00048 2.10427 A36 2.12829 -0.00012 0.00000 0.00053 0.00056 2.12885 A37 2.05012 -0.00002 0.00000 -0.00008 -0.00005 2.05007 A38 2.10424 -0.00003 0.00000 -0.00108 -0.00119 2.10306 A39 2.12819 0.00007 0.00000 0.00142 0.00148 2.12967 A40 2.05075 -0.00004 0.00000 -0.00034 -0.00029 2.05046 A41 2.18672 0.00197 0.00000 0.03445 0.03445 2.22118 D1 0.01578 -0.00021 0.00000 -0.01359 -0.01367 0.00211 D2 -3.11426 -0.00023 0.00000 -0.02532 -0.02532 -3.13958 D3 0.85031 0.00007 0.00000 0.03948 0.03948 0.88979 D4 -0.01874 0.00023 0.00000 0.01553 0.01562 -0.00312 D5 3.12421 0.00013 0.00000 0.01052 0.01061 3.13481 D6 3.10834 0.00025 0.00000 0.03024 0.03025 3.13859 D7 -0.03189 0.00015 0.00000 0.02523 0.02524 -0.00666 D8 -2.27025 0.00060 0.00000 0.03983 0.03963 -2.23062 D9 0.87270 0.00050 0.00000 0.03482 0.03462 0.90732 D10 -2.04579 0.00019 0.00000 -0.03529 -0.03493 -2.08072 D11 -0.72004 0.00079 0.00000 0.01622 0.01606 -0.70398 D12 1.82019 0.00051 0.00000 0.01454 0.01434 1.83453 D13 -0.00770 0.00013 0.00000 0.00719 0.00723 -0.00047 D14 3.13944 0.00006 0.00000 0.00352 0.00354 -3.14020 D15 -0.00417 0.00002 0.00000 0.00263 0.00265 -0.00152 D16 3.13072 0.00015 0.00000 0.00950 0.00947 3.14019 D17 3.13047 0.00011 0.00000 0.00724 0.00727 3.13774 D18 -0.01783 0.00025 0.00000 0.01411 0.01409 -0.00374 D19 0.01359 -0.00015 0.00000 -0.01078 -0.01084 0.00275 D20 -3.12951 -0.00004 0.00000 -0.00520 -0.00527 -3.13478 D21 -3.12053 -0.00029 0.00000 -0.01842 -0.01844 -3.13897 D22 0.01955 -0.00019 0.00000 -0.01284 -0.01287 0.00669 D23 -0.28400 -0.00032 0.00000 -0.03245 -0.03244 -0.31644 D24 1.85022 0.00010 0.00000 -0.04116 -0.04115 1.80908 D25 -2.42576 0.00030 0.00000 -0.03038 -0.03035 -2.45611 D26 2.89307 -0.00031 0.00000 -0.03074 -0.03073 2.86234 D27 -1.25589 0.00010 0.00000 -0.03945 -0.03944 -1.29532 D28 0.75131 0.00031 0.00000 -0.02866 -0.02864 0.72268 D29 0.03358 0.00000 0.00000 -0.00171 -0.00169 0.03189 D30 -3.10923 0.00006 0.00000 -0.00092 -0.00092 -3.11015 D31 3.13763 -0.00001 0.00000 -0.00351 -0.00348 3.13415 D32 -0.00519 0.00005 0.00000 -0.00272 -0.00271 -0.00790 D33 0.39611 0.00027 0.00000 0.04180 0.04180 0.43791 D34 2.54180 0.00029 0.00000 0.04163 0.04162 2.58341 D35 -1.71545 -0.00005 0.00000 0.04105 0.04107 -1.67437 D36 -1.72230 0.00082 0.00000 0.05339 0.05340 -1.66890 D37 0.42338 0.00084 0.00000 0.05322 0.05321 0.47660 D38 2.44932 0.00050 0.00000 0.05264 0.05267 2.50200 D39 2.54030 0.00028 0.00000 0.04307 0.04305 2.58335 D40 -1.59720 0.00029 0.00000 0.04289 0.04287 -1.55433 D41 0.42874 -0.00005 0.00000 0.04231 0.04233 0.47107 D42 -1.81389 0.00140 0.00000 0.24736 0.24744 -1.56645 D43 0.37765 0.00155 0.00000 0.23736 0.23727 0.61492 D44 2.42813 0.00125 0.00000 0.24017 0.24019 2.66831 D45 -0.30032 0.00015 0.00000 -0.02021 -0.02018 -0.32051 D46 2.90055 -0.00014 0.00000 -0.02712 -0.02711 2.87344 D47 -2.43855 -0.00009 0.00000 -0.02126 -0.02123 -2.45978 D48 0.76232 -0.00038 0.00000 -0.02817 -0.02815 0.73417 D49 1.82774 0.00025 0.00000 -0.02012 -0.02013 1.80761 D50 -1.25457 -0.00004 0.00000 -0.02703 -0.02705 -1.28162 D51 0.05063 -0.00042 0.00000 -0.01455 -0.01454 0.03609 D52 -3.09938 -0.00012 0.00000 -0.00459 -0.00459 -3.10397 D53 3.12948 -0.00011 0.00000 -0.00714 -0.00714 3.12234 D54 -0.02054 0.00019 0.00000 0.00281 0.00282 -0.01772 D55 0.09667 0.00038 0.00000 0.02701 0.02701 0.12368 D56 -3.04375 0.00032 0.00000 0.02626 0.02627 -3.01749 D57 -3.03687 0.00010 0.00000 0.01749 0.01749 -3.01938 D58 0.10589 0.00004 0.00000 0.01674 0.01675 0.12264 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.697108 0.001800 NO RMS Displacement 0.227739 0.001200 NO Predicted change in Energy=-7.762756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.241114 -1.613866 0.818924 2 8 0 -4.520132 -1.856104 0.276975 3 6 0 -4.498087 -1.434405 -1.066905 4 6 0 -3.131723 -0.903077 -1.368895 5 6 0 -2.385884 -1.007063 -0.249768 6 1 0 -2.872325 -0.517068 -2.355027 7 1 0 -1.345237 -0.723003 -0.066426 8 8 0 -5.525911 -1.564949 -1.704889 9 8 0 -3.069844 -1.920737 1.983468 10 6 0 1.279565 1.933679 1.361006 11 6 0 0.278534 2.271184 0.319542 12 6 0 0.377940 1.437479 -0.948071 13 6 0 1.000010 0.103467 -0.763056 14 6 0 1.752773 -0.198560 0.307367 15 6 0 1.953997 0.772477 1.364751 16 1 0 -0.651268 1.314052 -1.382413 17 1 0 -0.741891 2.137024 0.776199 18 1 0 0.372632 3.357078 0.047972 19 1 0 1.412421 2.681260 2.157660 20 1 0 0.850338 -0.613656 -1.583963 21 1 0 2.239004 -1.179159 0.419756 22 1 0 2.673286 0.518368 2.157111 23 1 0 0.985455 1.995167 -1.714941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410063 0.000000 3 C 2.273442 1.408662 0.000000 4 C 2.302985 2.354746 1.496816 0.000000 5 C 1.497242 2.356554 2.304719 1.348900 0.000000 6 H 3.378304 3.381674 2.268009 1.090297 2.215588 7 H 2.274166 3.388481 3.383417 2.218193 1.094189 8 O 3.404750 2.241461 1.216754 2.506612 3.505479 9 O 1.216415 2.240454 3.403112 3.503969 2.507977 10 C 5.771954 7.012422 7.114773 5.912614 4.967703 11 C 5.266015 6.329575 6.202397 4.955462 4.262645 12 C 5.052774 6.028228 5.660165 4.239460 3.755280 13 C 4.841387 5.949248 5.717205 4.295508 3.600141 14 C 5.215715 6.488275 6.518372 5.211957 4.253535 15 C 5.742972 7.071566 7.239659 6.012058 4.960645 16 H 4.486189 5.269874 4.738309 3.326936 3.111165 17 H 4.507451 5.519910 5.501013 4.422097 3.693319 18 H 6.193852 7.153240 6.922800 5.695343 5.171439 19 H 6.472690 7.701938 7.891174 6.777412 5.816061 20 H 4.849151 5.817965 5.435680 3.998353 3.522496 21 H 5.511805 6.794451 6.903890 5.667468 4.676266 22 H 6.427853 7.805017 8.101616 6.939117 5.806480 23 H 6.108148 7.007960 6.500088 5.046852 4.746160 6 7 8 9 10 6 H 0.000000 7 H 2.759003 0.000000 8 O 2.926133 4.568530 0.000000 9 O 4.564191 2.934434 4.445540 0.000000 10 C 6.087138 3.998138 8.243459 5.844770 0.000000 11 C 4.985537 3.427938 7.246090 5.617160 1.483449 12 C 4.045243 2.900744 6.666543 5.635490 2.528039 13 C 4.232542 2.582350 6.801346 5.310792 2.817705 14 C 5.346149 3.164242 7.674336 5.388213 2.424980 15 C 6.228407 3.894827 8.416369 5.733689 1.342856 16 H 3.038432 2.522500 5.670519 5.257616 3.411510 17 H 4.624665 3.042006 6.538138 4.831386 2.114150 18 H 5.595816 4.428456 7.879827 6.591822 2.138375 19 H 6.996620 4.913273 9.005000 6.426463 1.100539 20 H 3.802904 2.671221 6.447955 5.459199 3.917397 21 H 5.853500 3.645715 8.059581 5.583816 3.390610 22 H 7.223940 4.757484 9.299574 6.242029 2.139941 23 H 4.647956 3.941849 7.421079 6.742254 3.090588 11 12 13 14 15 11 C 0.000000 12 C 1.520457 0.000000 13 C 2.528150 1.483505 0.000000 14 C 2.876311 2.478490 1.343010 0.000000 15 C 2.479064 2.876688 2.425949 1.449644 0.000000 16 H 2.162703 1.123902 2.139120 3.304960 3.824607 17 H 1.125967 2.171748 3.088507 3.449363 3.078342 18 H 1.123285 2.162635 3.411356 3.822909 3.303753 19 H 2.198304 3.501815 3.917356 3.439882 2.136694 20 H 3.503226 2.198789 1.100254 2.136311 3.440109 21 H 3.969679 3.490173 2.139925 1.100285 2.187037 22 H 3.490539 3.969325 3.391072 2.186981 1.099901 23 H 2.171415 1.126135 2.117740 3.080737 3.452180 16 17 18 19 20 16 H 0.000000 17 H 2.311948 0.000000 18 H 2.695984 1.805825 0.000000 19 H 4.319744 2.616426 2.447176 0.000000 20 H 2.451836 3.958762 4.319507 5.017186 0.000000 21 H 4.221088 4.473237 4.919249 4.313512 2.502614 22 H 4.920773 4.023729 4.218975 2.503574 4.312802 23 H 1.803706 3.034736 2.310458 3.956016 2.615601 21 22 23 21 H 0.000000 22 H 2.467510 0.000000 23 H 4.025501 4.474650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.006788 -1.192163 0.035648 2 8 0 -3.327262 -0.731889 0.216682 3 6 0 -3.321013 0.662853 0.019237 4 6 0 -1.920789 1.084596 -0.300077 5 6 0 -1.139864 -0.015199 -0.288285 6 1 0 -1.666922 2.126814 -0.495220 7 1 0 -0.065359 -0.119578 -0.466592 8 8 0 -4.383901 1.243283 0.136959 9 8 0 -1.817689 -2.386665 0.166305 10 6 0 3.634769 -0.457795 1.009811 11 6 0 2.740895 0.681490 1.331738 12 6 0 2.278295 1.483739 0.125841 13 6 0 2.274414 0.731015 -1.152509 14 6 0 2.967761 -0.406761 -1.321073 15 6 0 3.726224 -0.977074 -0.225198 16 1 0 1.247238 1.882080 0.329312 17 1 0 1.843967 0.265032 1.870147 18 1 0 3.259072 1.372331 2.050070 19 1 0 4.196559 -0.879878 1.856820 20 1 0 1.707449 1.188629 -1.976947 21 1 0 2.987135 -0.940143 -2.283234 22 1 0 4.369922 -1.840511 -0.448611 23 1 0 2.948335 2.379180 -0.006119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5161446 0.3172505 0.2913760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.9959226989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996966 -0.077343 -0.004972 0.007163 Ang= -8.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948899253415E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9979 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 0.000054366 0.000084273 0.000105530 2 8 -0.000153505 -0.000162648 0.000100262 3 6 0.000094981 0.000039305 -0.000010127 4 6 0.000032152 0.000038886 -0.000102545 5 6 0.000085834 0.000053259 0.000005705 6 1 -0.000036906 0.000075009 -0.000004350 7 1 0.000144451 0.000067351 -0.000247744 8 8 -0.000015551 -0.000057035 -0.000018079 9 8 0.000007572 -0.000021597 0.000076289 10 6 0.000048684 -0.000074030 -0.000035768 11 6 0.000214259 -0.000245737 0.000209205 12 6 -0.000063962 0.000183798 -0.000173171 13 6 -0.000138939 -0.000071892 0.000030432 14 6 0.000025618 -0.000017422 0.000091626 15 6 -0.000070864 -0.000028798 -0.000048286 16 1 0.000034640 -0.000150205 0.000008965 17 1 -0.000302036 0.000249269 -0.000103878 18 1 -0.000029454 0.000038770 0.000110533 19 1 0.000006452 0.000039205 -0.000033298 20 1 -0.000006910 -0.000026590 0.000010516 21 1 -0.000041991 -0.000011122 0.000024943 22 1 0.000047822 0.000009031 -0.000036545 23 1 0.000063286 -0.000011081 0.000039787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302036 RMS 0.000101241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001485948 RMS 0.000160562 Search for a saddle point. Step number 51 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 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 --- -0.41786 0.00380 0.00934 0.01459 0.01548 Eigenvalues --- 0.01912 0.02320 0.02618 0.03353 0.03553 Eigenvalues --- 0.03720 0.03859 0.04193 0.04415 0.05436 Eigenvalues --- 0.05803 0.06447 0.07800 0.09192 0.10108 Eigenvalues --- 0.10883 0.11064 0.11521 0.12447 0.12921 Eigenvalues --- 0.14685 0.15327 0.15737 0.16496 0.19038 Eigenvalues --- 0.20958 0.22204 0.24071 0.27867 0.29761 Eigenvalues --- 0.30378 0.30730 0.32116 0.32990 0.34538 Eigenvalues --- 0.35178 0.35751 0.36181 0.36649 0.37029 Eigenvalues --- 0.37389 0.38683 0.39927 0.43154 0.44967 Eigenvalues --- 0.45555 0.47678 0.52447 0.54981 0.67562 Eigenvalues --- 0.75674 0.77379 0.80509 0.98496 1.18951 Eigenvalues --- 1.39909 4.66922 6.71258 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 0.47307 0.39145 0.38544 0.27396 -0.22290 A3 D9 R4 A4 D17 1 0.19508 -0.19126 0.15611 -0.13088 -0.11610 RFO step: Lambda0=8.084861075D-07 Lambda=-1.83452147D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01805061 RMS(Int)= 0.00005813 Iteration 2 RMS(Cart)= 0.00013537 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 0.00007 0.00000 -0.00004 -0.00004 2.66460 R2 2.82938 0.00043 0.00000 0.00054 0.00054 2.82992 R3 2.29869 0.00008 0.00000 0.00019 0.00019 2.29888 R4 8.51785 -0.00022 0.00000 -0.01289 -0.01289 8.50496 R5 2.66199 0.00006 0.00000 0.00004 0.00004 2.66202 R6 2.82857 0.00003 0.00000 -0.00040 -0.00040 2.82817 R7 2.29933 0.00003 0.00000 0.00000 0.00000 2.29933 R8 2.54905 0.00008 0.00000 0.00024 0.00024 2.54929 R9 2.06036 0.00002 0.00000 0.00009 0.00009 2.06045 R10 2.06772 0.00011 0.00000 0.00042 0.00042 2.06814 R11 2.80331 -0.00002 0.00000 -0.00033 -0.00033 2.80298 R12 2.53763 -0.00001 0.00000 -0.00002 -0.00002 2.53761 R13 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R14 2.87325 0.00011 0.00000 0.00055 0.00055 2.87380 R15 2.12777 -0.00004 0.00000 0.00001 0.00001 2.12778 R16 2.12270 0.00001 0.00000 0.00009 0.00009 2.12279 R17 2.80342 0.00006 0.00000 0.00048 0.00048 2.80390 R18 2.12387 -0.00002 0.00000 -0.00001 -0.00001 2.12386 R19 2.12809 0.00000 0.00000 -0.00021 -0.00021 2.12788 R20 2.53792 0.00002 0.00000 0.00022 0.00022 2.53815 R21 2.07918 0.00001 0.00000 0.00001 0.00001 2.07919 R22 2.73943 -0.00007 0.00000 -0.00011 -0.00011 2.73932 R23 2.07924 -0.00001 0.00000 -0.00001 -0.00001 2.07923 R24 2.07851 0.00000 0.00000 0.00002 0.00002 2.07853 A1 1.88958 -0.00001 0.00000 -0.00004 -0.00004 1.88954 A2 2.04017 -0.00005 0.00000 -0.00029 -0.00029 2.03988 A3 2.26823 0.00014 0.00000 -0.00180 -0.00181 2.26642 A4 2.35344 0.00006 0.00000 0.00033 0.00032 2.35376 A5 0.84900 0.00006 0.00000 0.00399 0.00400 0.85300 A6 1.71221 -0.00005 0.00000 -0.00061 -0.00061 1.71160 A7 1.87658 -0.00004 0.00000 0.00002 0.00002 1.87660 A8 1.88918 0.00011 0.00000 0.00011 0.00011 1.88928 A9 2.04304 -0.00007 0.00000 -0.00028 -0.00028 2.04276 A10 2.35097 -0.00004 0.00000 0.00017 0.00017 2.35114 A11 1.88597 0.00002 0.00000 0.00016 0.00016 1.88613 A12 2.12390 -0.00003 0.00000 -0.00001 -0.00001 2.12389 A13 2.27331 0.00001 0.00000 -0.00015 -0.00015 2.27316 A14 1.88347 -0.00008 0.00000 -0.00026 -0.00026 1.88321 A15 2.12806 0.00032 0.00000 0.00321 0.00321 2.13127 A16 2.27165 -0.00023 0.00000 -0.00295 -0.00295 2.26870 A17 2.13839 0.00000 0.00000 -0.00020 -0.00020 2.13819 A18 2.02096 -0.00003 0.00000 -0.00016 -0.00016 2.02080 A19 2.12322 0.00003 0.00000 0.00042 0.00042 2.12364 A20 2.00032 0.00000 0.00000 -0.00106 -0.00106 1.99926 A21 1.87518 0.00009 0.00000 0.00461 0.00462 1.87980 A22 1.91043 -0.00004 0.00000 -0.00012 -0.00011 1.91032 A23 1.90926 -0.00025 0.00000 -0.00247 -0.00247 1.90679 A24 1.89973 0.00011 0.00000 0.00136 0.00136 1.90110 A25 1.86414 0.00009 0.00000 -0.00247 -0.00247 1.86167 A26 2.00040 -0.00006 0.00000 -0.00092 -0.00093 1.99947 A27 1.89921 0.00009 0.00000 0.00041 0.00041 1.89962 A28 1.90865 0.00002 0.00000 0.00013 0.00013 1.90877 A29 1.91074 -0.00012 0.00000 -0.00123 -0.00122 1.90952 A30 1.87972 0.00004 0.00000 -0.00052 -0.00052 1.87920 A31 1.86005 0.00003 0.00000 0.00238 0.00238 1.86243 A32 2.13727 0.00001 0.00000 -0.00039 -0.00040 2.13688 A33 2.02195 0.00002 0.00000 0.00042 0.00042 2.02238 A34 2.12274 -0.00003 0.00000 -0.00010 -0.00010 2.12264 A35 2.10427 0.00000 0.00000 -0.00031 -0.00031 2.10396 A36 2.12885 0.00000 0.00000 0.00020 0.00020 2.12905 A37 2.05007 0.00000 0.00000 0.00011 0.00011 2.05018 A38 2.10306 0.00003 0.00000 0.00004 0.00004 2.10310 A39 2.12967 0.00000 0.00000 0.00007 0.00007 2.12973 A40 2.05046 -0.00003 0.00000 -0.00011 -0.00011 2.05035 A41 2.22118 -0.00149 0.00000 -0.00315 -0.00315 2.21803 D1 0.00211 -0.00005 0.00000 -0.00179 -0.00179 0.00032 D2 -3.13958 0.00000 0.00000 -0.00001 -0.00001 -3.13959 D3 0.88979 -0.00002 0.00000 0.00395 0.00395 0.89374 D4 -0.00312 0.00009 0.00000 0.00030 0.00030 -0.00282 D5 3.13481 0.00007 0.00000 0.00087 0.00087 3.13569 D6 3.13859 0.00003 0.00000 -0.00193 -0.00193 3.13666 D7 -0.00666 0.00001 0.00000 -0.00136 -0.00136 -0.00802 D8 -2.23062 -0.00009 0.00000 0.00376 0.00376 -2.22686 D9 0.90732 -0.00011 0.00000 0.00432 0.00432 0.91164 D10 -2.08072 -0.00012 0.00000 -0.00574 -0.00574 -2.08646 D11 -0.70398 -0.00022 0.00000 0.00021 0.00020 -0.70378 D12 1.83453 -0.00011 0.00000 -0.00253 -0.00253 1.83200 D13 -0.00047 0.00000 0.00000 0.00251 0.00251 0.00204 D14 -3.14020 0.00000 0.00000 0.00329 0.00329 -3.13691 D15 -0.00152 0.00006 0.00000 -0.00237 -0.00237 -0.00389 D16 3.14019 0.00002 0.00000 -0.00142 -0.00142 3.13877 D17 3.13774 0.00006 0.00000 -0.00334 -0.00334 3.13439 D18 -0.00374 0.00002 0.00000 -0.00239 -0.00239 -0.00613 D19 0.00275 -0.00009 0.00000 0.00123 0.00122 0.00398 D20 -3.13478 -0.00007 0.00000 0.00058 0.00058 -3.13420 D21 -3.13897 -0.00005 0.00000 0.00016 0.00016 -3.13881 D22 0.00669 -0.00003 0.00000 -0.00048 -0.00048 0.00620 D23 -0.31644 0.00001 0.00000 -0.00584 -0.00584 -0.32229 D24 1.80908 -0.00024 0.00000 -0.00632 -0.00632 1.80276 D25 -2.45611 -0.00010 0.00000 -0.00679 -0.00679 -2.46289 D26 2.86234 0.00004 0.00000 -0.00767 -0.00767 2.85467 D27 -1.29532 -0.00021 0.00000 -0.00814 -0.00814 -1.30347 D28 0.72268 -0.00007 0.00000 -0.00862 -0.00861 0.71407 D29 0.03189 -0.00007 0.00000 0.00128 0.00128 0.03318 D30 -3.11015 -0.00002 0.00000 -0.00165 -0.00165 -3.11180 D31 3.13415 -0.00010 0.00000 0.00320 0.00320 3.13735 D32 -0.00790 -0.00005 0.00000 0.00027 0.00027 -0.00763 D33 0.43791 0.00004 0.00000 0.00737 0.00737 0.44529 D34 2.58341 -0.00009 0.00000 0.00544 0.00544 2.58886 D35 -1.67437 0.00001 0.00000 0.00859 0.00859 -1.66578 D36 -1.66890 0.00010 0.00000 0.00396 0.00396 -1.66494 D37 0.47660 -0.00002 0.00000 0.00203 0.00203 0.47863 D38 2.50200 0.00007 0.00000 0.00517 0.00518 2.50717 D39 2.58335 0.00007 0.00000 0.00752 0.00752 2.59088 D40 -1.55433 -0.00006 0.00000 0.00560 0.00559 -1.54874 D41 0.47107 0.00004 0.00000 0.00874 0.00874 0.47981 D42 -1.56645 0.00006 0.00000 0.01865 0.01866 -1.54780 D43 0.61492 -0.00003 0.00000 0.01879 0.01878 0.63371 D44 2.66831 0.00002 0.00000 0.01773 0.01773 2.68605 D45 -0.32051 -0.00005 0.00000 -0.00518 -0.00518 -0.32569 D46 2.87344 -0.00003 0.00000 -0.00375 -0.00375 2.86969 D47 -2.45978 -0.00003 0.00000 -0.00413 -0.00413 -2.46391 D48 0.73417 -0.00002 0.00000 -0.00269 -0.00269 0.73148 D49 1.80761 -0.00003 0.00000 -0.00602 -0.00602 1.80159 D50 -1.28162 -0.00001 0.00000 -0.00458 -0.00458 -1.28621 D51 0.03609 0.00001 0.00000 0.00061 0.00061 0.03670 D52 -3.10397 0.00001 0.00000 -0.00036 -0.00036 -3.10434 D53 3.12234 -0.00001 0.00000 -0.00089 -0.00089 3.12145 D54 -0.01772 -0.00001 0.00000 -0.00187 -0.00187 -0.01959 D55 0.12368 0.00007 0.00000 0.00164 0.00164 0.12532 D56 -3.01749 0.00002 0.00000 0.00445 0.00445 -3.01304 D57 -3.01938 0.00007 0.00000 0.00257 0.00257 -3.01680 D58 0.12264 0.00002 0.00000 0.00538 0.00538 0.12802 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.073028 0.001800 NO RMS Displacement 0.018037 0.001200 NO Predicted change in Energy=-8.791245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231590 -1.603407 0.827678 2 8 0 -4.508093 -1.849939 0.281799 3 6 0 -4.479500 -1.440096 -1.065641 4 6 0 -3.110698 -0.915257 -1.366889 5 6 0 -2.370162 -1.008563 -0.243159 6 1 0 -2.846010 -0.539843 -2.355756 7 1 0 -1.329395 -0.723294 -0.061050 8 8 0 -5.505525 -1.572746 -1.706079 9 8 0 -3.066315 -1.900201 1.995800 10 6 0 1.275620 1.927341 1.361062 11 6 0 0.277745 2.277667 0.321057 12 6 0 0.374099 1.450228 -0.951238 13 6 0 0.979148 0.107684 -0.769478 14 6 0 1.726707 -0.206584 0.301217 15 6 0 1.937670 0.759041 1.361579 16 1 0 -0.654200 1.339970 -1.391224 17 1 0 -0.746078 2.148227 0.771442 18 1 0 0.378465 3.364886 0.057082 19 1 0 1.417943 2.672584 2.158273 20 1 0 0.822887 -0.604890 -1.593121 21 1 0 2.200359 -1.193501 0.411955 22 1 0 2.655870 0.495972 2.152014 23 1 0 0.993593 2.004308 -1.710944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410043 0.000000 3 C 2.273457 1.408681 0.000000 4 C 2.303105 2.354679 1.496605 0.000000 5 C 1.497528 2.356744 2.304778 1.349025 0.000000 6 H 3.378475 3.381651 2.267849 1.090345 2.215670 7 H 2.276572 3.389836 3.383218 2.217003 1.094412 8 O 3.404651 2.241287 1.216752 2.506500 3.505558 9 O 1.216516 2.240324 3.403118 3.504250 2.508503 10 C 5.750271 6.991708 7.095768 5.895919 4.948210 11 C 5.256884 6.320041 6.194842 4.952320 4.257823 12 C 5.048784 6.020571 5.650175 4.232268 3.752066 13 C 4.817577 5.920074 5.681564 4.257950 3.569439 14 C 5.178125 6.447768 6.473550 5.165779 4.209970 15 C 5.708542 7.037084 7.204697 5.977777 4.925142 16 H 4.497770 5.275131 4.740010 3.334820 3.127009 17 H 4.500632 5.511609 5.494486 4.421405 3.692206 18 H 6.189527 7.150059 6.924462 5.702769 5.174181 19 H 6.455442 7.687149 7.879568 6.768157 5.802366 20 H 4.826602 5.786606 5.393618 3.952290 3.490116 21 H 5.463233 6.741749 6.845774 5.607943 4.620935 22 H 6.389322 7.766812 8.063198 6.901272 5.767277 23 H 6.108386 7.006767 6.498853 5.048508 4.748330 6 7 8 9 10 6 H 0.000000 7 H 2.756710 0.000000 8 O 2.926087 4.568123 0.000000 9 O 4.564553 2.938134 4.445322 0.000000 10 C 6.073678 3.979243 8.224469 5.822832 0.000000 11 C 4.986134 3.425591 7.237484 5.607324 1.483271 12 C 4.037593 2.901470 6.654182 5.634435 2.527273 13 C 4.191348 2.553775 6.764026 5.295671 2.817490 14 C 5.299085 3.120575 7.628946 5.358452 2.424951 15 C 6.195908 3.859392 8.381462 5.702076 1.342846 16 H 3.044347 2.546038 5.667310 5.271522 3.412373 17 H 4.627613 3.046134 6.529632 4.824140 2.117476 18 H 5.609450 4.432150 7.881008 6.583789 2.138174 19 H 6.991240 4.899515 8.993912 6.406663 1.100539 20 H 3.747886 2.644538 6.402992 5.448309 3.917188 21 H 5.792524 3.592213 8.000659 5.544894 3.390517 22 H 7.187739 4.718750 9.261364 6.205598 2.139980 23 H 4.650919 3.944393 7.418482 6.742996 3.085885 11 12 13 14 15 11 C 0.000000 12 C 1.520748 0.000000 13 C 2.527857 1.483761 0.000000 14 C 2.876002 2.478552 1.343129 0.000000 15 C 2.478762 2.876042 2.425785 1.449588 0.000000 16 H 2.163262 1.123896 2.138439 3.305284 3.825336 17 H 1.125972 2.170167 3.084583 3.446869 3.079058 18 H 1.123331 2.163942 3.413706 3.825278 3.305036 19 H 2.198038 3.500403 3.917011 3.440000 2.136933 20 H 3.502912 2.199303 1.100258 2.136364 3.439956 21 H 3.969096 3.490391 2.140146 1.100280 2.187056 22 H 3.490319 3.968282 3.390764 2.186865 1.099912 23 H 2.171679 1.126024 2.117487 3.078033 3.447081 16 17 18 19 20 16 H 0.000000 17 H 2.310594 0.000000 18 H 2.695231 1.804207 0.000000 19 H 4.320713 2.623210 2.444340 0.000000 20 H 2.450517 3.953791 4.322014 5.016860 0.000000 21 H 4.221190 4.469661 4.921801 4.313748 2.502842 22 H 4.921731 4.026062 4.219714 2.504026 4.312512 23 H 1.805212 3.034700 2.314189 3.949367 2.617430 21 22 23 21 H 0.000000 22 H 2.467715 0.000000 23 H 4.023552 4.467739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.996563 -1.192946 0.036989 2 8 0 -3.316249 -0.730745 0.218705 3 6 0 -3.308430 0.663746 0.019422 4 6 0 -1.908888 1.082899 -0.305262 5 6 0 -1.128786 -0.017614 -0.291872 6 1 0 -1.654371 2.124346 -0.503910 7 1 0 -0.054349 -0.120296 -0.472922 8 8 0 -4.369957 1.245873 0.140963 9 8 0 -1.809190 -2.387660 0.169127 10 6 0 3.627459 -0.472877 0.994848 11 6 0 2.744479 0.668512 1.337883 12 6 0 2.279790 1.488743 0.144585 13 6 0 2.252852 0.747456 -1.140449 14 6 0 2.934326 -0.394717 -1.327617 15 6 0 3.701016 -0.980906 -0.246011 16 1 0 1.255478 1.897160 0.361665 17 1 0 1.846266 0.256446 1.877538 18 1 0 3.272692 1.345694 2.061960 19 1 0 4.197907 -0.904954 1.830961 20 1 0 1.680529 1.217616 -1.954060 21 1 0 2.936761 -0.920221 -2.294290 22 1 0 4.337867 -1.845080 -0.485657 23 1 0 2.960861 2.375776 0.013262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5133665 0.3197692 0.2933999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3808743833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003153 -0.000776 0.000338 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948986105709E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9979 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 0.000359472 -0.000046982 0.000113303 2 8 -0.000124000 -0.000034353 0.000136098 3 6 0.000018120 -0.000012934 0.000006105 4 6 0.000033670 0.000132861 -0.000020987 5 6 -0.000107292 0.000020974 -0.000154990 6 1 -0.000038425 0.000047308 0.000023417 7 1 -0.000005626 -0.000044157 0.000024865 8 8 -0.000041329 -0.000099577 -0.000073766 9 8 0.000004134 0.000117312 -0.000126721 10 6 -0.000099205 -0.000000088 0.000073030 11 6 -0.000087560 -0.000214647 -0.000310170 12 6 0.000070980 0.000002532 0.000017480 13 6 0.000091404 0.000005713 0.000069183 14 6 -0.000221438 -0.000088155 0.000052473 15 6 0.000137275 0.000065564 -0.000059459 16 1 0.000119437 0.000034330 -0.000040226 17 1 -0.000096410 0.000139035 0.000291825 18 1 0.000104107 -0.000018282 -0.000045395 19 1 -0.000029965 -0.000037012 0.000046208 20 1 -0.000010788 0.000001713 0.000005425 21 1 -0.000006678 0.000005712 -0.000001687 22 1 -0.000007262 -0.000012219 0.000005883 23 1 -0.000062621 0.000035353 -0.000031894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359472 RMS 0.000101714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000858608 RMS 0.000108448 Search for a saddle point. Step number 52 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 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 --- -0.40012 0.00253 0.00974 0.01361 0.01536 Eigenvalues --- 0.01880 0.02325 0.02571 0.03277 0.03575 Eigenvalues --- 0.03743 0.03750 0.04219 0.04339 0.05401 Eigenvalues --- 0.05793 0.06440 0.07810 0.09182 0.10096 Eigenvalues --- 0.10801 0.11071 0.11517 0.12446 0.12930 Eigenvalues --- 0.14711 0.15243 0.15701 0.16449 0.19035 Eigenvalues --- 0.20104 0.22174 0.23902 0.27459 0.29728 Eigenvalues --- 0.29942 0.30475 0.32096 0.32988 0.34522 Eigenvalues --- 0.35179 0.35742 0.36154 0.36645 0.37028 Eigenvalues --- 0.37370 0.38605 0.39830 0.42925 0.44888 Eigenvalues --- 0.45550 0.47495 0.52329 0.54884 0.67587 Eigenvalues --- 0.75673 0.77228 0.80483 0.98270 1.18935 Eigenvalues --- 1.39877 4.65535 6.71305 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 0.47901 0.40093 0.39735 0.27927 -0.22295 A3 D9 R4 A4 D17 1 0.19726 -0.19707 0.14277 -0.12900 -0.11836 RFO step: Lambda0=8.712249274D-07 Lambda=-1.67117406D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00619208 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 0.00008 0.00000 -0.00006 -0.00006 2.66454 R2 2.82992 0.00003 0.00000 -0.00003 -0.00003 2.82989 R3 2.29888 -0.00015 0.00000 -0.00004 -0.00004 2.29885 R4 8.50496 -0.00012 0.00000 -0.00518 -0.00518 8.49979 R5 2.66202 0.00005 0.00000 0.00001 0.00001 2.66203 R6 2.82817 0.00007 0.00000 0.00005 0.00005 2.82823 R7 2.29933 0.00008 0.00000 0.00001 0.00001 2.29933 R8 2.54929 0.00004 0.00000 -0.00006 -0.00006 2.54923 R9 2.06045 -0.00001 0.00000 -0.00002 -0.00002 2.06043 R10 2.06814 -0.00001 0.00000 0.00001 0.00001 2.06815 R11 2.80298 0.00002 0.00000 0.00010 0.00010 2.80307 R12 2.53761 -0.00001 0.00000 0.00004 0.00004 2.53765 R13 2.07972 0.00000 0.00000 0.00001 0.00001 2.07973 R14 2.87380 -0.00003 0.00000 -0.00005 -0.00005 2.87375 R15 2.12778 0.00006 0.00000 -0.00007 -0.00007 2.12771 R16 2.12279 0.00000 0.00000 -0.00006 -0.00006 2.12273 R17 2.80390 0.00003 0.00000 0.00003 0.00003 2.80393 R18 2.12386 -0.00010 0.00000 0.00000 0.00000 2.12386 R19 2.12788 0.00000 0.00000 0.00001 0.00001 2.12789 R20 2.53815 -0.00006 0.00000 -0.00007 -0.00007 2.53808 R21 2.07919 0.00000 0.00000 -0.00001 -0.00001 2.07917 R22 2.73932 -0.00001 0.00000 0.00009 0.00009 2.73942 R23 2.07923 -0.00001 0.00000 0.00001 0.00001 2.07924 R24 2.07853 0.00000 0.00000 -0.00002 -0.00002 2.07851 A1 1.88954 0.00000 0.00000 0.00005 0.00005 1.88959 A2 2.03988 -0.00003 0.00000 -0.00004 -0.00004 2.03985 A3 2.26642 0.00015 0.00000 0.00055 0.00055 2.26696 A4 2.35376 0.00003 0.00000 -0.00001 -0.00001 2.35375 A5 0.85300 0.00005 0.00000 0.00125 0.00125 0.85425 A6 1.71160 -0.00010 0.00000 -0.00188 -0.00188 1.70971 A7 1.87660 -0.00001 0.00000 0.00001 0.00001 1.87661 A8 1.88928 0.00000 0.00000 -0.00007 -0.00007 1.88922 A9 2.04276 0.00000 0.00000 0.00011 0.00011 2.04287 A10 2.35114 0.00000 0.00000 -0.00004 -0.00004 2.35110 A11 1.88613 0.00000 0.00000 0.00006 0.00006 1.88619 A12 2.12389 -0.00002 0.00000 -0.00003 -0.00003 2.12387 A13 2.27316 0.00002 0.00000 -0.00003 -0.00003 2.27313 A14 1.88321 0.00001 0.00000 -0.00004 -0.00004 1.88316 A15 2.13127 -0.00004 0.00000 -0.00030 -0.00030 2.13097 A16 2.26870 0.00003 0.00000 0.00034 0.00034 2.26904 A17 2.13819 -0.00001 0.00000 0.00001 0.00001 2.13820 A18 2.02080 0.00003 0.00000 0.00024 0.00024 2.02104 A19 2.12364 -0.00002 0.00000 -0.00024 -0.00024 2.12339 A20 1.99926 0.00006 0.00000 -0.00011 -0.00011 1.99914 A21 1.87980 -0.00032 0.00000 -0.00040 -0.00040 1.87940 A22 1.91032 0.00002 0.00000 -0.00008 -0.00008 1.91024 A23 1.90679 0.00019 0.00000 -0.00001 -0.00001 1.90678 A24 1.90110 -0.00007 0.00000 -0.00010 -0.00010 1.90099 A25 1.86167 0.00013 0.00000 0.00077 0.00077 1.86244 A26 1.99947 -0.00009 0.00000 -0.00023 -0.00023 1.99924 A27 1.89962 0.00008 0.00000 0.00018 0.00018 1.89980 A28 1.90877 -0.00001 0.00000 -0.00007 -0.00007 1.90870 A29 1.90952 -0.00004 0.00000 0.00017 0.00017 1.90969 A30 1.87920 0.00012 0.00000 0.00011 0.00011 1.87931 A31 1.86243 -0.00006 0.00000 -0.00015 -0.00015 1.86227 A32 2.13688 0.00007 0.00000 -0.00007 -0.00007 2.13680 A33 2.02238 -0.00004 0.00000 0.00004 0.00004 2.02241 A34 2.12264 -0.00003 0.00000 0.00005 0.00005 2.12270 A35 2.10396 0.00001 0.00000 0.00000 0.00000 2.10396 A36 2.12905 -0.00001 0.00000 0.00002 0.00002 2.12907 A37 2.05018 0.00000 0.00000 -0.00002 -0.00002 2.05016 A38 2.10310 -0.00003 0.00000 -0.00015 -0.00015 2.10295 A39 2.12973 0.00002 0.00000 0.00005 0.00005 2.12978 A40 2.05035 0.00001 0.00000 0.00011 0.00011 2.05045 A41 2.21803 -0.00086 0.00000 0.00131 0.00131 2.21934 D1 0.00032 -0.00002 0.00000 -0.00107 -0.00107 -0.00075 D2 -3.13959 -0.00002 0.00000 -0.00234 -0.00234 3.14125 D3 0.89374 0.00001 0.00000 0.00049 0.00049 0.89423 D4 -0.00282 0.00008 0.00000 0.00104 0.00104 -0.00177 D5 3.13569 0.00005 0.00000 0.00029 0.00029 3.13597 D6 3.13666 0.00008 0.00000 0.00264 0.00264 3.13931 D7 -0.00802 0.00006 0.00000 0.00189 0.00189 -0.00613 D8 -2.22686 -0.00011 0.00000 0.00065 0.00065 -2.22621 D9 0.91164 -0.00014 0.00000 -0.00010 -0.00010 0.91154 D10 -2.08646 -0.00017 0.00000 -0.00012 -0.00012 -2.08658 D11 -0.70378 -0.00028 0.00000 0.00065 0.00065 -0.70313 D12 1.83200 -0.00015 0.00000 0.00188 0.00188 1.83387 D13 0.00204 -0.00005 0.00000 0.00073 0.00073 0.00277 D14 -3.13691 -0.00004 0.00000 0.00102 0.00102 -3.13589 D15 -0.00389 0.00010 0.00000 -0.00008 -0.00008 -0.00397 D16 3.13877 0.00003 0.00000 -0.00007 -0.00007 3.13870 D17 3.13439 0.00010 0.00000 -0.00044 -0.00044 3.13395 D18 -0.00613 0.00003 0.00000 -0.00044 -0.00044 -0.00657 D19 0.00398 -0.00011 0.00000 -0.00057 -0.00057 0.00340 D20 -3.13420 -0.00008 0.00000 0.00026 0.00026 -3.13393 D21 -3.13881 -0.00003 0.00000 -0.00057 -0.00057 -3.13938 D22 0.00620 0.00000 0.00000 0.00026 0.00026 0.00647 D23 -0.32229 -0.00003 0.00000 -0.00001 -0.00001 -0.32230 D24 1.80276 0.00001 0.00000 -0.00039 -0.00039 1.80237 D25 -2.46289 0.00000 0.00000 0.00026 0.00026 -2.46263 D26 2.85467 -0.00001 0.00000 -0.00035 -0.00035 2.85433 D27 -1.30347 0.00004 0.00000 -0.00072 -0.00072 -1.30419 D28 0.71407 0.00003 0.00000 -0.00007 -0.00007 0.71400 D29 0.03318 -0.00002 0.00000 -0.00122 -0.00122 0.03196 D30 -3.11180 0.00003 0.00000 0.00000 0.00000 -3.11180 D31 3.13735 -0.00005 0.00000 -0.00086 -0.00086 3.13649 D32 -0.00763 0.00000 0.00000 0.00036 0.00036 -0.00727 D33 0.44529 0.00001 0.00000 0.00132 0.00132 0.44661 D34 2.58886 -0.00004 0.00000 0.00152 0.00152 2.59038 D35 -1.66578 -0.00007 0.00000 0.00139 0.00139 -1.66439 D36 -1.66494 0.00024 0.00000 0.00192 0.00192 -1.66302 D37 0.47863 0.00019 0.00000 0.00212 0.00212 0.48074 D38 2.50717 0.00016 0.00000 0.00199 0.00199 2.50916 D39 2.59088 0.00002 0.00000 0.00106 0.00106 2.59194 D40 -1.54874 -0.00003 0.00000 0.00126 0.00126 -1.54748 D41 0.47981 -0.00006 0.00000 0.00113 0.00113 0.48094 D42 -1.54780 -0.00003 0.00000 0.00654 0.00654 -1.54125 D43 0.63371 -0.00004 0.00000 0.00614 0.00614 0.63984 D44 2.68605 0.00004 0.00000 0.00644 0.00644 2.69248 D45 -0.32569 0.00003 0.00000 -0.00157 -0.00157 -0.32726 D46 2.86969 -0.00001 0.00000 -0.00193 -0.00193 2.86776 D47 -2.46391 0.00003 0.00000 -0.00177 -0.00177 -2.46568 D48 0.73148 -0.00002 0.00000 -0.00213 -0.00213 0.72935 D49 1.80159 0.00005 0.00000 -0.00173 -0.00174 1.79986 D50 -1.28621 0.00001 0.00000 -0.00209 -0.00209 -1.28830 D51 0.03670 -0.00006 0.00000 0.00041 0.00041 0.03711 D52 -3.10434 -0.00002 0.00000 0.00048 0.00048 -3.10386 D53 3.12145 -0.00002 0.00000 0.00079 0.00079 3.12224 D54 -0.01959 0.00002 0.00000 0.00085 0.00085 -0.01873 D55 0.12532 0.00007 0.00000 0.00105 0.00105 0.12637 D56 -3.01304 0.00002 0.00000 -0.00011 -0.00011 -3.01315 D57 -3.01680 0.00003 0.00000 0.00099 0.00099 -3.01581 D58 0.12802 -0.00002 0.00000 -0.00017 -0.00017 0.12785 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.020620 0.001800 NO RMS Displacement 0.006193 0.001200 NO Predicted change in Energy=-3.999312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231036 -1.599294 0.831757 2 8 0 -4.506332 -1.848270 0.284245 3 6 0 -4.475145 -1.443530 -1.064684 4 6 0 -3.105536 -0.920385 -1.365353 5 6 0 -2.367124 -1.009652 -0.239935 6 1 0 -2.838855 -0.548873 -2.355143 7 1 0 -1.326675 -0.723993 -0.056595 8 8 0 -5.500100 -1.577851 -1.706493 9 8 0 -3.068833 -1.889289 2.001996 10 6 0 1.272908 1.923992 1.362018 11 6 0 0.277813 2.279339 0.320979 12 6 0 0.375425 1.455531 -0.953541 13 6 0 0.976094 0.110727 -0.773830 14 6 0 1.721005 -0.208098 0.297318 15 6 0 1.932812 0.754454 1.360369 16 1 0 -0.651814 1.349679 -1.397072 17 1 0 -0.746968 2.149908 0.769085 18 1 0 0.381340 3.367080 0.060390 19 1 0 1.415371 2.666536 2.161726 20 1 0 0.818650 -0.599676 -1.599111 21 1 0 2.191875 -1.196529 0.406477 22 1 0 2.648877 0.487623 2.151464 23 1 0 0.998787 2.010157 -1.709688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410014 0.000000 3 C 2.273447 1.408686 0.000000 4 C 2.303033 2.354649 1.496633 0.000000 5 C 1.497513 2.356747 2.304824 1.348995 0.000000 6 H 3.378391 3.381609 2.267849 1.090332 2.215616 7 H 2.276382 3.389748 3.383318 2.217152 1.094417 8 O 3.404677 2.241369 1.216756 2.506507 3.505593 9 O 1.216497 2.240258 3.403078 3.504164 2.508468 10 C 5.742842 6.985069 7.090078 5.890654 4.941898 11 C 5.255161 6.318747 6.194387 4.952676 4.257673 12 C 5.052307 6.023186 5.651985 4.234578 3.756053 13 C 4.816848 5.917279 5.675942 4.251211 3.566146 14 C 5.171437 6.439725 6.463251 5.154350 4.200467 15 C 5.699551 7.028143 7.195410 5.968215 4.915536 16 H 4.507384 5.283088 4.746615 3.342895 3.138104 17 H 4.497893 5.509385 5.493161 4.421014 3.691321 18 H 6.189438 7.151177 6.927714 5.707312 5.176875 19 H 6.446334 7.679517 7.874043 6.763497 5.795654 20 H 4.827869 5.784588 5.387204 3.944202 3.487778 21 H 5.454452 6.730950 6.831872 5.592691 4.608388 22 H 6.377321 7.754994 8.051376 6.889395 5.755075 23 H 6.113794 7.012101 6.504453 5.054909 4.754869 6 7 8 9 10 6 H 0.000000 7 H 2.756933 0.000000 8 O 2.926050 4.568229 0.000000 9 O 4.564457 2.937827 4.445329 0.000000 10 C 6.069510 3.972672 8.219021 5.813898 0.000000 11 C 4.987388 3.425923 7.236909 5.603867 1.483323 12 C 4.039025 2.907229 6.655084 5.637902 2.527201 13 C 4.182040 2.552240 6.757385 5.297803 2.817424 14 C 5.286209 3.111230 7.618126 5.354893 2.424909 15 C 6.186477 3.849396 8.372184 5.693638 1.342868 16 H 3.050500 2.559771 5.672041 5.280773 3.412766 17 H 4.628198 3.045836 6.528165 4.819361 2.117194 18 H 5.615973 4.434849 7.884514 6.580498 2.138138 19 H 6.988519 4.892387 8.988975 6.394462 1.100545 20 H 3.735172 2.645227 6.394917 5.453770 3.917083 21 H 5.775314 3.580212 7.986021 5.540816 3.390459 22 H 7.176283 4.706225 9.249640 6.193889 2.140017 23 H 4.657547 3.951716 7.423567 6.747430 3.085117 11 12 13 14 15 11 C 0.000000 12 C 1.520721 0.000000 13 C 2.527664 1.483778 0.000000 14 C 2.875883 2.478486 1.343094 0.000000 15 C 2.478835 2.875959 2.425799 1.449637 0.000000 16 H 2.163371 1.123897 2.138578 3.305737 3.825972 17 H 1.125935 2.170108 3.083471 3.445816 3.078657 18 H 1.123301 2.163819 3.413721 3.825276 3.304970 19 H 2.198251 3.500416 3.916965 3.439905 2.136814 20 H 3.502568 2.199337 1.100250 2.136357 3.439993 21 H 3.968955 3.490352 2.140132 1.100287 2.187090 22 H 3.490396 3.968184 3.390811 2.186968 1.099900 23 H 2.171606 1.126032 2.117588 3.077390 3.445932 16 17 18 19 20 16 H 0.000000 17 H 2.311203 0.000000 18 H 2.694719 1.804671 0.000000 19 H 4.321158 2.623369 2.444503 0.000000 20 H 2.450116 3.952181 4.322076 5.016783 0.000000 21 H 4.221674 4.468437 4.921823 4.313599 2.502871 22 H 4.922378 4.025659 4.219667 2.503858 4.312628 23 H 1.805116 3.035047 2.314230 3.948699 2.618378 21 22 23 21 H 0.000000 22 H 2.467833 0.000000 23 H 4.022990 4.466475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.995047 -1.193241 0.035012 2 8 0 -3.314540 -0.730592 0.216767 3 6 0 -3.305830 0.664223 0.019763 4 6 0 -1.906013 1.082889 -0.304494 5 6 0 -1.126653 -0.018134 -0.292950 6 1 0 -1.650812 2.124457 -0.501557 7 1 0 -0.052294 -0.121576 -0.474063 8 8 0 -4.366831 1.247017 0.142733 9 8 0 -1.808012 -2.387919 0.167786 10 6 0 3.623266 -0.483275 0.989343 11 6 0 2.745852 0.659626 1.341716 12 6 0 2.283782 1.490610 0.154893 13 6 0 2.250611 0.758036 -1.135002 14 6 0 2.926810 -0.385687 -1.331349 15 6 0 3.693204 -0.982527 -0.255306 16 1 0 1.262237 1.903536 0.376442 17 1 0 1.846321 0.247277 1.878877 18 1 0 3.278082 1.329124 2.069940 19 1 0 4.192966 -0.924056 1.821421 20 1 0 1.678042 1.235822 -1.943975 21 1 0 2.925112 -0.904572 -2.301600 22 1 0 4.325822 -1.847808 -0.502012 23 1 0 2.969707 2.374623 0.028495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5117073 0.3202993 0.2938064 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.4416304674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002252 -0.000138 0.000226 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948989941996E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9979 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 0.000334448 0.000024687 0.000119261 2 8 -0.000170693 -0.000036504 0.000111962 3 6 0.000040911 0.000005716 0.000007026 4 6 0.000028156 0.000112372 -0.000065404 5 6 -0.000112280 0.000041393 -0.000100419 6 1 -0.000037908 0.000043951 0.000011604 7 1 0.000003595 -0.000041611 -0.000015004 8 8 -0.000026632 -0.000116455 -0.000057362 9 8 0.000032679 0.000048459 -0.000088711 10 6 -0.000017846 0.000004667 0.000051009 11 6 -0.000034916 -0.000266417 -0.000250769 12 6 0.000066123 -0.000005897 -0.000006690 13 6 0.000037645 0.000018760 0.000027963 14 6 -0.000142367 -0.000076233 0.000099653 15 6 0.000033931 0.000026347 -0.000058931 16 1 0.000129717 0.000029805 -0.000011852 17 1 -0.000130755 0.000190084 0.000270975 18 1 0.000060368 -0.000009173 -0.000027990 19 1 -0.000048295 -0.000022749 0.000029606 20 1 0.000011721 0.000007290 -0.000009017 21 1 -0.000015518 0.000006759 0.000003981 22 1 0.000010272 -0.000007048 -0.000008601 23 1 -0.000052354 0.000021798 -0.000032292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334448 RMS 0.000092630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835210 RMS 0.000104926 Search for a saddle point. Step number 53 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 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 --- -0.29722 0.00202 0.00639 0.01269 0.01508 Eigenvalues --- 0.01672 0.02000 0.02352 0.02897 0.03488 Eigenvalues --- 0.03630 0.03770 0.04231 0.04374 0.05419 Eigenvalues --- 0.05715 0.06407 0.07821 0.09156 0.10090 Eigenvalues --- 0.10517 0.11186 0.11505 0.12463 0.12862 Eigenvalues --- 0.14610 0.14885 0.15653 0.16490 0.18397 Eigenvalues --- 0.19053 0.22183 0.23437 0.27106 0.29664 Eigenvalues --- 0.29811 0.30455 0.32084 0.32988 0.34517 Eigenvalues --- 0.35184 0.35721 0.36137 0.36641 0.37021 Eigenvalues --- 0.37332 0.38422 0.39747 0.42630 0.44894 Eigenvalues --- 0.45561 0.47429 0.52412 0.54861 0.67621 Eigenvalues --- 0.75727 0.77007 0.80452 0.98111 1.18906 Eigenvalues --- 1.39712 4.64947 6.71231 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D8 1 -0.44725 -0.43189 -0.36903 -0.24595 0.18660 D9 D6 A3 D7 D17 1 0.16974 0.16920 -0.15241 0.15234 0.12459 RFO step: Lambda0=1.074084721D-06 Lambda=-1.64949696D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306224 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 0.00011 0.00000 -0.00003 -0.00003 2.66451 R2 2.82989 0.00007 0.00000 -0.00003 -0.00003 2.82986 R3 2.29885 -0.00009 0.00000 0.00000 0.00000 2.29885 R4 8.49979 -0.00012 0.00000 -0.00387 -0.00387 8.49591 R5 2.66203 0.00004 0.00000 0.00018 0.00018 2.66221 R6 2.82823 0.00005 0.00000 -0.00009 -0.00009 2.82813 R7 2.29933 0.00007 0.00000 0.00001 0.00001 2.29934 R8 2.54923 0.00007 0.00000 0.00004 0.00004 2.54927 R9 2.06043 0.00000 0.00000 -0.00003 -0.00003 2.06040 R10 2.06815 -0.00001 0.00000 0.00003 0.00003 2.06818 R11 2.80307 0.00001 0.00000 0.00001 0.00001 2.80309 R12 2.53765 -0.00002 0.00000 0.00004 0.00004 2.53769 R13 2.07973 0.00000 0.00000 0.00001 0.00001 2.07974 R14 2.87375 0.00000 0.00000 0.00019 0.00019 2.87393 R15 2.12771 0.00008 0.00000 -0.00018 -0.00018 2.12752 R16 2.12273 0.00000 0.00000 0.00002 0.00002 2.12275 R17 2.80393 0.00002 0.00000 -0.00007 -0.00007 2.80386 R18 2.12386 -0.00012 0.00000 -0.00007 -0.00007 2.12379 R19 2.12789 0.00000 0.00000 -0.00003 -0.00003 2.12786 R20 2.53808 -0.00002 0.00000 -0.00002 -0.00002 2.53806 R21 2.07917 0.00000 0.00000 0.00001 0.00001 2.07918 R22 2.73942 -0.00004 0.00000 -0.00009 -0.00009 2.73933 R23 2.07924 -0.00001 0.00000 0.00001 0.00001 2.07925 R24 2.07851 0.00000 0.00000 0.00002 0.00002 2.07853 A1 1.88959 -0.00001 0.00000 0.00012 0.00012 1.88970 A2 2.03985 -0.00002 0.00000 -0.00013 -0.00013 2.03971 A3 2.26696 0.00016 0.00000 -0.00130 -0.00130 2.26566 A4 2.35375 0.00004 0.00000 0.00002 0.00002 2.35377 A5 0.85425 0.00006 0.00000 0.00073 0.00073 0.85498 A6 1.70971 -0.00010 0.00000 0.00058 0.00058 1.71030 A7 1.87661 -0.00001 0.00000 -0.00016 -0.00016 1.87645 A8 1.88922 0.00003 0.00000 0.00009 0.00009 1.88931 A9 2.04287 -0.00003 0.00000 -0.00012 -0.00012 2.04274 A10 2.35110 0.00000 0.00000 0.00003 0.00003 2.35113 A11 1.88619 -0.00001 0.00000 -0.00002 -0.00002 1.88616 A12 2.12387 -0.00002 0.00000 0.00037 0.00037 2.12424 A13 2.27313 0.00003 0.00000 -0.00035 -0.00035 2.27278 A14 1.88316 0.00001 0.00000 -0.00002 -0.00002 1.88314 A15 2.13097 0.00000 0.00000 -0.00006 -0.00006 2.13092 A16 2.26904 -0.00001 0.00000 0.00008 0.00008 2.26912 A17 2.13820 -0.00001 0.00000 -0.00010 -0.00010 2.13810 A18 2.02104 0.00000 0.00000 0.00013 0.00013 2.02118 A19 2.12339 0.00001 0.00000 -0.00005 -0.00005 2.12334 A20 1.99914 0.00003 0.00000 0.00007 0.00007 1.99921 A21 1.87940 -0.00029 0.00000 -0.00042 -0.00042 1.87898 A22 1.91024 0.00002 0.00000 -0.00008 -0.00008 1.91016 A23 1.90678 0.00020 0.00000 0.00045 0.00045 1.90724 A24 1.90099 -0.00005 0.00000 -0.00103 -0.00103 1.89996 A25 1.86244 0.00009 0.00000 0.00112 0.00112 1.86356 A26 1.99924 -0.00007 0.00000 0.00017 0.00017 1.99941 A27 1.89980 0.00007 0.00000 -0.00014 -0.00014 1.89966 A28 1.90870 0.00000 0.00000 0.00005 0.00005 1.90875 A29 1.90969 -0.00004 0.00000 -0.00016 -0.00016 1.90953 A30 1.87931 0.00010 0.00000 0.00025 0.00025 1.87955 A31 1.86227 -0.00005 0.00000 -0.00018 -0.00018 1.86209 A32 2.13680 0.00005 0.00000 0.00011 0.00011 2.13691 A33 2.02241 -0.00003 0.00000 -0.00007 -0.00007 2.02234 A34 2.12270 -0.00002 0.00000 -0.00002 -0.00002 2.12268 A35 2.10396 -0.00001 0.00000 -0.00004 -0.00004 2.10391 A36 2.12907 0.00000 0.00000 0.00003 0.00003 2.12910 A37 2.05016 0.00000 0.00000 0.00001 0.00001 2.05017 A38 2.10295 -0.00001 0.00000 0.00014 0.00014 2.10309 A39 2.12978 0.00002 0.00000 -0.00016 -0.00016 2.12962 A40 2.05045 -0.00001 0.00000 0.00001 0.00001 2.05047 A41 2.21934 -0.00084 0.00000 -0.00012 -0.00012 2.21921 D1 -0.00075 -0.00002 0.00000 0.00149 0.00149 0.00074 D2 3.14125 0.00001 0.00000 0.00203 0.00203 -3.13990 D3 0.89423 0.00002 0.00000 0.00287 0.00287 0.89709 D4 -0.00177 0.00008 0.00000 -0.00094 -0.00094 -0.00271 D5 3.13597 0.00007 0.00000 -0.00083 -0.00083 3.13514 D6 3.13931 0.00004 0.00000 -0.00162 -0.00162 3.13768 D7 -0.00613 0.00004 0.00000 -0.00151 -0.00151 -0.00765 D8 -2.22621 -0.00013 0.00000 0.00110 0.00110 -2.22511 D9 0.91154 -0.00014 0.00000 0.00121 0.00121 0.91275 D10 -2.08658 -0.00017 0.00000 -0.00059 -0.00059 -2.08717 D11 -0.70313 -0.00029 0.00000 0.00170 0.00170 -0.70143 D12 1.83387 -0.00016 0.00000 0.00022 0.00022 1.83410 D13 0.00277 -0.00004 0.00000 -0.00148 -0.00148 0.00129 D14 -3.13589 -0.00006 0.00000 -0.00193 -0.00193 -3.13782 D15 -0.00397 0.00009 0.00000 0.00090 0.00091 -0.00306 D16 3.13870 0.00002 0.00000 0.00277 0.00277 3.14147 D17 3.13395 0.00011 0.00000 0.00148 0.00148 3.13543 D18 -0.00657 0.00004 0.00000 0.00334 0.00334 -0.00323 D19 0.00340 -0.00010 0.00000 0.00002 0.00002 0.00342 D20 -3.13393 -0.00009 0.00000 -0.00010 -0.00010 -3.13403 D21 -3.13938 -0.00002 0.00000 -0.00206 -0.00206 -3.14144 D22 0.00647 -0.00001 0.00000 -0.00218 -0.00218 0.00429 D23 -0.32230 -0.00005 0.00000 0.00028 0.00028 -0.32202 D24 1.80237 0.00002 0.00000 0.00060 0.00060 1.80296 D25 -2.46263 -0.00002 0.00000 0.00165 0.00165 -2.46099 D26 2.85433 -0.00001 0.00000 0.00089 0.00089 2.85521 D27 -1.30419 0.00006 0.00000 0.00120 0.00120 -1.30299 D28 0.71400 0.00002 0.00000 0.00225 0.00225 0.71625 D29 0.03196 0.00000 0.00000 -0.00011 -0.00011 0.03185 D30 -3.11180 0.00002 0.00000 -0.00069 -0.00069 -3.11249 D31 3.13649 -0.00003 0.00000 -0.00074 -0.00074 3.13575 D32 -0.00727 -0.00001 0.00000 -0.00133 -0.00133 -0.00859 D33 0.44661 0.00001 0.00000 -0.00097 -0.00097 0.44564 D34 2.59038 -0.00004 0.00000 -0.00117 -0.00117 2.58921 D35 -1.66439 -0.00006 0.00000 -0.00144 -0.00144 -1.66583 D36 -1.66302 0.00022 0.00000 -0.00080 -0.00080 -1.66383 D37 0.48074 0.00016 0.00000 -0.00100 -0.00100 0.47974 D38 2.50916 0.00014 0.00000 -0.00127 -0.00127 2.50789 D39 2.59194 0.00003 0.00000 -0.00182 -0.00182 2.59012 D40 -1.54748 -0.00002 0.00000 -0.00202 -0.00202 -1.54950 D41 0.48094 -0.00005 0.00000 -0.00229 -0.00229 0.47865 D42 -1.54125 -0.00004 0.00000 0.00245 0.00245 -1.53880 D43 0.63984 -0.00005 0.00000 0.00254 0.00254 0.64239 D44 2.69248 0.00004 0.00000 0.00218 0.00218 2.69466 D45 -0.32726 0.00003 0.00000 0.00170 0.00170 -0.32557 D46 2.86776 0.00000 0.00000 0.00130 0.00130 2.86907 D47 -2.46568 0.00003 0.00000 0.00188 0.00188 -2.46379 D48 0.72935 0.00000 0.00000 0.00149 0.00149 0.73084 D49 1.79986 0.00005 0.00000 0.00205 0.00205 1.80191 D50 -1.28830 0.00002 0.00000 0.00166 0.00166 -1.28664 D51 0.03711 -0.00006 0.00000 -0.00160 -0.00160 0.03551 D52 -3.10386 -0.00002 0.00000 -0.00053 -0.00053 -3.10439 D53 3.12224 -0.00002 0.00000 -0.00118 -0.00118 3.12106 D54 -0.01873 0.00001 0.00000 -0.00012 -0.00012 -0.01885 D55 0.12637 0.00005 0.00000 0.00077 0.00077 0.12714 D56 -3.01315 0.00003 0.00000 0.00132 0.00132 -3.01182 D57 -3.01581 0.00001 0.00000 -0.00025 -0.00025 -3.01607 D58 0.12785 0.00000 0.00000 0.00030 0.00030 0.12816 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.009900 0.001800 NO RMS Displacement 0.003062 0.001200 NO Predicted change in Energy=-2.878906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230831 -1.596614 0.834070 2 8 0 -4.506053 -1.844412 0.285886 3 6 0 -4.472259 -1.443684 -1.064276 4 6 0 -3.101795 -0.922565 -1.364314 5 6 0 -2.364927 -1.010131 -0.237727 6 1 0 -2.833617 -0.551803 -2.353961 7 1 0 -1.324400 -0.725211 -0.053585 8 8 0 -5.496177 -1.579573 -1.707417 9 8 0 -3.070075 -1.885546 2.004772 10 6 0 1.270887 1.922163 1.362406 11 6 0 0.277044 2.279625 0.320885 12 6 0 0.374910 1.457136 -0.954587 13 6 0 0.975246 0.112019 -0.776408 14 6 0 1.718261 -0.209006 0.295384 15 6 0 1.929848 0.752071 1.359750 16 1 0 -0.652267 1.351860 -1.398302 17 1 0 -0.747964 2.150875 0.768427 18 1 0 0.382870 3.367233 0.060624 19 1 0 1.412828 2.663212 2.163603 20 1 0 0.818901 -0.596859 -1.603214 21 1 0 2.188500 -1.197842 0.403627 22 1 0 2.645431 0.483987 2.150872 23 1 0 0.998175 2.012653 -1.710138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410000 0.000000 3 C 2.273378 1.408781 0.000000 4 C 2.303016 2.354762 1.496583 0.000000 5 C 1.497498 2.356823 2.304778 1.349015 0.000000 6 H 3.378306 3.381816 2.268015 1.090314 2.215442 7 H 2.276347 3.389804 3.383300 2.217226 1.094434 8 O 3.404591 2.241371 1.216759 2.506481 3.505564 9 O 1.216498 2.240155 3.403002 3.504152 2.508463 10 C 5.738153 6.979901 7.085298 5.886240 4.937400 11 C 5.252977 6.315609 6.191735 4.950805 4.256120 12 C 5.052331 6.021860 5.649942 4.233005 3.756062 13 C 4.817069 5.916142 5.672600 4.247147 3.564569 14 C 5.168090 6.435584 6.457217 5.147495 4.195049 15 C 5.694318 7.022516 7.189174 5.961741 4.909417 16 H 4.508434 5.282454 4.745417 3.342806 3.139927 17 H 4.495844 5.506215 5.490905 4.419857 3.690377 18 H 6.188443 7.149375 6.926948 5.707513 5.176941 19 H 6.440291 7.673177 7.868930 6.759128 5.790619 20 H 4.831169 5.786210 5.385531 3.941448 3.488856 21 H 5.451004 6.726735 6.825019 5.584676 4.602202 22 H 6.371289 7.748764 8.044539 6.882261 5.748172 23 H 6.114269 7.011247 6.503003 5.054191 4.755594 6 7 8 9 10 6 H 0.000000 7 H 2.756725 0.000000 8 O 2.926356 4.568240 0.000000 9 O 4.564355 2.937787 4.445215 0.000000 10 C 6.064556 3.968518 8.214568 5.809925 0.000000 11 C 4.984776 3.425476 7.234466 5.602439 1.483330 12 C 4.035929 2.908968 6.652670 5.639082 2.527347 13 C 4.175735 2.551822 6.753338 5.299986 2.817543 14 C 5.277891 3.105807 7.611687 5.353593 2.424986 15 C 6.179185 3.843176 8.365998 5.689666 1.342889 16 H 3.048853 2.564030 5.670302 5.282755 3.412517 17 H 4.626416 3.046285 6.526222 4.818033 2.116809 18 H 5.615590 4.435754 7.884165 6.579835 2.138092 19 H 6.984053 4.887714 8.984452 6.388493 1.100553 20 H 3.729147 2.647936 6.391932 5.459158 3.917226 21 H 5.765701 3.573917 7.978501 5.539784 3.390531 22 H 7.168427 4.699079 9.242860 6.188945 2.139953 23 H 4.655488 3.954038 7.421637 6.748864 3.085950 11 12 13 14 15 11 C 0.000000 12 C 1.520821 0.000000 13 C 2.527855 1.483741 0.000000 14 C 2.875942 2.478517 1.343081 0.000000 15 C 2.478795 2.875953 2.425717 1.449590 0.000000 16 H 2.163324 1.123859 2.138400 3.305189 3.825430 17 H 1.125838 2.170460 3.084299 3.446023 3.078472 18 H 1.123310 2.163143 3.412909 3.824639 3.304534 19 H 2.198352 3.500714 3.917106 3.439937 2.136808 20 H 3.502846 2.199259 1.100255 2.136341 3.439909 21 H 3.969041 3.490380 2.140141 1.100289 2.187060 22 H 3.490333 3.968143 3.390700 2.186942 1.099910 23 H 2.171718 1.126017 2.117731 3.078378 3.446925 16 17 18 19 20 16 H 0.000000 17 H 2.311341 0.000000 18 H 2.694754 1.805352 0.000000 19 H 4.321044 2.622599 2.445195 0.000000 20 H 2.450271 3.953453 4.321170 5.016943 0.000000 21 H 4.221123 4.468758 4.921164 4.313573 2.502876 22 H 4.921854 4.025519 4.219173 2.503696 4.312493 23 H 1.804950 3.035027 2.312809 3.949814 2.617847 21 22 23 21 H 0.000000 22 H 2.467833 0.000000 23 H 4.023947 4.467400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.994098 -1.193590 0.034224 2 8 0 -3.312941 -0.729938 0.218022 3 6 0 -3.303391 0.664851 0.020194 4 6 0 -1.903478 1.082553 -0.304663 5 6 0 -1.124947 -0.019088 -0.293830 6 1 0 -1.646906 2.124102 -0.499934 7 1 0 -0.050767 -0.123404 -0.475599 8 8 0 -4.364153 1.248196 0.142649 9 8 0 -1.808219 -2.388647 0.165204 10 6 0 3.620243 -0.488276 0.987168 11 6 0 2.745200 0.655121 1.343838 12 6 0 2.284058 1.491107 0.160043 13 6 0 2.249949 0.763604 -1.132653 14 6 0 2.923196 -0.381152 -1.333007 15 6 0 3.688755 -0.983174 -0.259321 16 1 0 1.262943 1.904132 0.383185 17 1 0 1.845557 0.242315 1.880256 18 1 0 3.279704 1.321845 2.072954 19 1 0 4.188907 -0.933612 1.817537 20 1 0 1.678950 1.245896 -1.940065 21 1 0 2.920425 -0.896497 -2.305143 22 1 0 4.320094 -1.848450 -0.509339 23 1 0 2.970678 2.375061 0.037192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5105271 0.3206939 0.2941176 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.4912014279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001129 -0.000024 0.000126 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948989163108E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9979 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 0.000332338 -0.000033905 0.000141875 2 8 -0.000115645 -0.000027248 -0.000002222 3 6 -0.000015170 -0.000047491 0.000026953 4 6 0.000037547 0.000245993 0.000021644 5 6 -0.000117842 0.000014620 -0.000101565 6 1 -0.000041393 -0.000031896 -0.000031720 7 1 -0.000005607 -0.000033359 -0.000026251 8 8 -0.000026875 -0.000086483 -0.000051115 9 8 0.000042645 0.000081727 -0.000056344 10 6 -0.000029227 -0.000065608 0.000058541 11 6 0.000121427 -0.000287425 -0.000341065 12 6 0.000030393 -0.000011722 0.000044107 13 6 0.000004781 -0.000002026 0.000030263 14 6 -0.000063258 -0.000048835 0.000045289 15 6 0.000044353 0.000075318 -0.000004274 16 1 0.000094627 0.000021164 -0.000025052 17 1 -0.000181152 0.000232836 0.000220786 18 1 -0.000014983 0.000018537 0.000063776 19 1 -0.000030308 -0.000006233 -0.000001737 20 1 -0.000000534 -0.000000519 -0.000002765 21 1 -0.000025091 0.000004283 0.000007811 22 1 -0.000010846 -0.000026878 0.000003578 23 1 -0.000030180 0.000015151 -0.000020512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341065 RMS 0.000097859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000830019 RMS 0.000101758 Search for a saddle point. Step number 54 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 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 --- -0.26340 0.00185 0.00632 0.01213 0.01348 Eigenvalues --- 0.01613 0.01966 0.02349 0.02869 0.03468 Eigenvalues --- 0.03648 0.03778 0.04229 0.04374 0.05345 Eigenvalues --- 0.05655 0.06454 0.07826 0.09152 0.10071 Eigenvalues --- 0.10425 0.11152 0.11504 0.12459 0.12824 Eigenvalues --- 0.14503 0.14899 0.15647 0.16400 0.18155 Eigenvalues --- 0.19028 0.22116 0.23351 0.27102 0.29084 Eigenvalues --- 0.29778 0.30476 0.32081 0.32987 0.34495 Eigenvalues --- 0.35187 0.35719 0.36100 0.36641 0.37016 Eigenvalues --- 0.37320 0.38387 0.39741 0.42624 0.44869 Eigenvalues --- 0.45515 0.47404 0.52396 0.54844 0.67620 Eigenvalues --- 0.75747 0.76965 0.80442 0.98044 1.18905 Eigenvalues --- 1.39675 4.64947 6.71062 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D17 1 -0.42379 -0.40810 -0.34077 -0.21687 0.19777 D8 D6 D9 A3 D7 1 0.16860 0.16259 0.15743 -0.15363 0.15143 RFO step: Lambda0=1.449768245D-06 Lambda=-1.45577360D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216432 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 0.00012 0.00000 -0.00004 -0.00004 2.66447 R2 2.82986 0.00006 0.00000 -0.00002 -0.00002 2.82984 R3 2.29885 -0.00007 0.00000 -0.00002 -0.00002 2.29883 R4 8.49591 -0.00012 0.00000 -0.00069 -0.00069 8.49522 R5 2.66221 -0.00002 0.00000 0.00002 0.00002 2.66223 R6 2.82813 0.00006 0.00000 -0.00002 -0.00002 2.82811 R7 2.29934 0.00006 0.00000 0.00000 0.00000 2.29934 R8 2.54927 0.00007 0.00000 0.00001 0.00001 2.54928 R9 2.06040 0.00001 0.00000 -0.00001 -0.00001 2.06039 R10 2.06818 -0.00002 0.00000 0.00002 0.00002 2.06820 R11 2.80309 0.00002 0.00000 0.00004 0.00004 2.80313 R12 2.53769 -0.00004 0.00000 0.00003 0.00003 2.53773 R13 2.07974 -0.00001 0.00000 0.00000 0.00000 2.07975 R14 2.87393 -0.00003 0.00000 0.00000 0.00000 2.87394 R15 2.12752 0.00010 0.00000 -0.00009 -0.00009 2.12744 R16 2.12275 0.00000 0.00000 0.00002 0.00002 2.12277 R17 2.80386 0.00003 0.00000 0.00001 0.00001 2.80387 R18 2.12379 -0.00008 0.00000 -0.00002 -0.00002 2.12376 R19 2.12786 0.00000 0.00000 0.00001 0.00001 2.12788 R20 2.53806 0.00000 0.00000 0.00001 0.00001 2.53807 R21 2.07918 0.00000 0.00000 -0.00002 -0.00002 2.07916 R22 2.73933 -0.00002 0.00000 0.00003 0.00003 2.73936 R23 2.07925 -0.00001 0.00000 0.00000 0.00000 2.07924 R24 2.07853 0.00000 0.00000 -0.00001 -0.00001 2.07852 A1 1.88970 -0.00005 0.00000 0.00007 0.00007 1.88977 A2 2.03971 0.00000 0.00000 -0.00001 -0.00001 2.03970 A3 2.26566 0.00015 0.00000 0.00098 0.00098 2.26664 A4 2.35377 0.00004 0.00000 -0.00006 -0.00006 2.35371 A5 0.85498 0.00008 0.00000 0.00032 0.00032 0.85530 A6 1.71030 -0.00012 0.00000 -0.00099 -0.00099 1.70931 A7 1.87645 0.00004 0.00000 -0.00004 -0.00004 1.87641 A8 1.88931 0.00000 0.00000 0.00000 0.00000 1.88931 A9 2.04274 0.00000 0.00000 0.00005 0.00005 2.04279 A10 2.35113 0.00001 0.00000 -0.00005 -0.00005 2.35108 A11 1.88616 0.00000 0.00000 0.00003 0.00003 1.88619 A12 2.12424 -0.00006 0.00000 -0.00001 -0.00001 2.12423 A13 2.27278 0.00006 0.00000 -0.00002 -0.00002 2.27276 A14 1.88314 0.00001 0.00000 -0.00006 -0.00006 1.88308 A15 2.13092 0.00001 0.00000 0.00002 0.00002 2.13094 A16 2.26912 -0.00002 0.00000 0.00004 0.00004 2.26916 A17 2.13810 0.00002 0.00000 0.00002 0.00002 2.13812 A18 2.02118 -0.00003 0.00000 -0.00001 -0.00001 2.02117 A19 2.12334 0.00000 0.00000 0.00000 0.00000 2.12334 A20 1.99921 0.00002 0.00000 -0.00030 -0.00030 1.99891 A21 1.87898 -0.00025 0.00000 0.00034 0.00034 1.87932 A22 1.91016 0.00001 0.00000 0.00000 0.00000 1.91016 A23 1.90724 0.00016 0.00000 0.00016 0.00016 1.90740 A24 1.89996 0.00002 0.00000 0.00012 0.00012 1.90008 A25 1.86356 0.00004 0.00000 -0.00033 -0.00033 1.86323 A26 1.99941 -0.00006 0.00000 -0.00015 -0.00015 1.99926 A27 1.89966 0.00006 0.00000 0.00006 0.00006 1.89972 A28 1.90875 0.00000 0.00000 -0.00012 -0.00012 1.90863 A29 1.90953 -0.00003 0.00000 0.00021 0.00021 1.90974 A30 1.87955 0.00008 0.00000 -0.00013 -0.00013 1.87943 A31 1.86209 -0.00004 0.00000 0.00014 0.00014 1.86223 A32 2.13691 0.00004 0.00000 -0.00012 -0.00012 2.13679 A33 2.02234 -0.00002 0.00000 0.00002 0.00002 2.02236 A34 2.12268 -0.00002 0.00000 0.00007 0.00007 2.12275 A35 2.10391 0.00000 0.00000 -0.00006 -0.00006 2.10385 A36 2.12910 0.00000 0.00000 0.00006 0.00006 2.12916 A37 2.05017 0.00000 0.00000 0.00001 0.00001 2.05018 A38 2.10309 -0.00003 0.00000 -0.00004 -0.00004 2.10306 A39 2.12962 0.00004 0.00000 0.00003 0.00003 2.12965 A40 2.05047 -0.00001 0.00000 0.00001 0.00001 2.05047 A41 2.21921 -0.00083 0.00000 0.00012 0.00012 2.21934 D1 0.00074 -0.00002 0.00000 -0.00244 -0.00244 -0.00170 D2 -3.13990 -0.00001 0.00000 -0.00276 -0.00276 3.14053 D3 0.89709 0.00001 0.00000 -0.00219 -0.00219 0.89490 D4 -0.00271 0.00008 0.00000 0.00127 0.00127 -0.00145 D5 3.13514 0.00007 0.00000 0.00077 0.00077 3.13592 D6 3.13768 0.00006 0.00000 0.00166 0.00166 3.13935 D7 -0.00765 0.00005 0.00000 0.00117 0.00117 -0.00648 D8 -2.22511 -0.00013 0.00000 0.00009 0.00009 -2.22502 D9 0.91275 -0.00014 0.00000 -0.00040 -0.00040 0.91234 D10 -2.08717 -0.00016 0.00000 -0.00001 -0.00001 -2.08718 D11 -0.70143 -0.00031 0.00000 -0.00058 -0.00058 -0.70201 D12 1.83410 -0.00017 0.00000 0.00030 0.00030 1.83440 D13 0.00129 -0.00004 0.00000 0.00267 0.00267 0.00396 D14 -3.13782 -0.00005 0.00000 0.00367 0.00367 -3.13415 D15 -0.00306 0.00009 0.00000 -0.00191 -0.00191 -0.00497 D16 3.14147 -0.00001 0.00000 -0.00261 -0.00261 3.13885 D17 3.13543 0.00010 0.00000 -0.00317 -0.00317 3.13226 D18 -0.00323 0.00000 0.00000 -0.00387 -0.00387 -0.00710 D19 0.00342 -0.00010 0.00000 0.00038 0.00038 0.00380 D20 -3.13403 -0.00009 0.00000 0.00092 0.00092 -3.13311 D21 -3.14144 0.00001 0.00000 0.00117 0.00117 -3.14027 D22 0.00429 0.00002 0.00000 0.00171 0.00171 0.00600 D23 -0.32202 -0.00002 0.00000 -0.00087 -0.00087 -0.32289 D24 1.80296 0.00002 0.00000 -0.00061 -0.00061 1.80235 D25 -2.46099 -0.00007 0.00000 -0.00081 -0.00081 -2.46180 D26 2.85521 0.00000 0.00000 -0.00116 -0.00116 2.85406 D27 -1.30299 0.00005 0.00000 -0.00090 -0.00090 -1.30389 D28 0.71625 -0.00004 0.00000 -0.00110 -0.00110 0.71515 D29 0.03185 -0.00001 0.00000 0.00004 0.00004 0.03189 D30 -3.11249 0.00003 0.00000 0.00024 0.00024 -3.11225 D31 3.13575 -0.00003 0.00000 0.00034 0.00034 3.13609 D32 -0.00859 0.00000 0.00000 0.00054 0.00054 -0.00805 D33 0.44564 -0.00001 0.00000 0.00170 0.00170 0.44734 D34 2.58921 -0.00005 0.00000 0.00192 0.00192 2.59112 D35 -1.66583 -0.00006 0.00000 0.00206 0.00206 -1.66378 D36 -1.66383 0.00018 0.00000 0.00135 0.00135 -1.66248 D37 0.47974 0.00014 0.00000 0.00156 0.00156 0.48130 D38 2.50789 0.00012 0.00000 0.00170 0.00170 2.50959 D39 2.59012 0.00003 0.00000 0.00158 0.00158 2.59170 D40 -1.54950 -0.00001 0.00000 0.00180 0.00180 -1.54770 D41 0.47865 -0.00002 0.00000 0.00193 0.00193 0.48058 D42 -1.53880 -0.00004 0.00000 0.00239 0.00239 -1.53641 D43 0.64239 -0.00007 0.00000 0.00235 0.00234 0.64473 D44 2.69466 0.00005 0.00000 0.00239 0.00239 2.69706 D45 -0.32557 0.00002 0.00000 -0.00194 -0.00194 -0.32751 D46 2.86907 0.00000 0.00000 -0.00135 -0.00135 2.86772 D47 -2.46379 0.00001 0.00000 -0.00208 -0.00208 -2.46587 D48 0.73084 -0.00001 0.00000 -0.00148 -0.00148 0.72936 D49 1.80191 0.00004 0.00000 -0.00228 -0.00228 1.79963 D50 -1.28664 0.00001 0.00000 -0.00169 -0.00169 -1.28833 D51 0.03551 -0.00003 0.00000 0.00112 0.00112 0.03664 D52 -3.10439 -0.00003 0.00000 0.00081 0.00081 -3.10358 D53 3.12106 -0.00001 0.00000 0.00050 0.00050 3.12155 D54 -0.01885 0.00000 0.00000 0.00019 0.00019 -0.01866 D55 0.12714 0.00003 0.00000 -0.00011 -0.00011 0.12703 D56 -3.01182 0.00000 0.00000 -0.00030 -0.00030 -3.01213 D57 -3.01607 0.00002 0.00000 0.00019 0.00019 -3.01588 D58 0.12816 -0.00001 0.00000 0.00000 0.00000 0.12815 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.007928 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-3.041410D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230150 -1.596040 0.835036 2 8 0 -4.504650 -1.846145 0.286276 3 6 0 -4.471050 -1.444889 -1.063743 4 6 0 -3.100375 -0.924491 -1.364014 5 6 0 -2.363879 -1.010699 -0.237072 6 1 0 -2.831594 -0.555725 -2.354238 7 1 0 -1.323568 -0.725059 -0.052743 8 8 0 -5.495547 -1.578869 -1.706360 9 8 0 -3.070185 -1.882300 2.006493 10 6 0 1.270155 1.921355 1.362572 11 6 0 0.277002 2.280319 0.320879 12 6 0 0.375718 1.459051 -0.955318 13 6 0 0.973621 0.112819 -0.777356 14 6 0 1.716043 -0.209576 0.294445 15 6 0 1.928083 0.750663 1.359498 16 1 0 -0.650802 1.356055 -1.401057 17 1 0 -0.748413 2.151723 0.767415 18 1 0 0.383333 3.368194 0.061902 19 1 0 1.412663 2.661945 2.164095 20 1 0 0.816497 -0.595467 -1.604510 21 1 0 2.185189 -1.198967 0.402344 22 1 0 2.642968 0.481373 2.150833 23 1 0 1.001481 2.014316 -1.708996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409979 0.000000 3 C 2.273332 1.408789 0.000000 4 C 2.302963 2.354759 1.496572 0.000000 5 C 1.497487 2.356855 2.304794 1.349021 0.000000 6 H 3.378250 3.381807 2.267996 1.090310 2.215435 7 H 2.276360 3.389845 3.383329 2.217261 1.094446 8 O 3.404557 2.241408 1.216759 2.506444 3.505563 9 O 1.216489 2.240122 3.402955 3.504088 2.508414 10 C 5.736123 6.978599 7.083787 5.885121 4.935788 11 C 5.252678 6.316098 6.191797 4.951398 4.256331 12 C 5.053833 6.023609 5.651175 4.234563 3.757782 13 C 4.815775 5.914415 5.670354 4.244717 3.562738 14 C 5.165205 6.432375 6.453743 5.143877 4.191666 15 C 5.691173 7.019635 7.186199 5.958947 4.906360 16 H 4.513093 5.287090 4.749038 3.347039 3.144999 17 H 4.495477 5.506701 5.490608 4.420159 3.690479 18 H 6.188587 7.150668 6.928050 5.709344 5.177959 19 H 6.438365 7.672267 7.867853 6.758520 5.789316 20 H 4.829894 5.783932 5.382574 3.938017 3.486702 21 H 5.447090 6.722073 6.820221 5.579655 4.597642 22 H 6.367140 7.744828 8.040723 6.878705 5.744291 23 H 6.116656 7.014396 6.506232 5.057749 4.758458 6 7 8 9 10 6 H 0.000000 7 H 2.756755 0.000000 8 O 2.926297 4.568243 0.000000 9 O 4.564286 2.937742 4.445192 0.000000 10 C 6.064235 3.966613 8.212468 5.806976 0.000000 11 C 4.986258 3.425451 7.233626 5.601102 1.483352 12 C 4.037716 2.910764 6.653178 5.640141 2.527124 13 C 4.172909 2.550329 6.750925 5.299309 2.817451 14 C 5.274120 3.102499 7.608233 5.351363 2.424990 15 C 6.176813 3.839976 8.362804 5.686280 1.342907 16 H 3.052755 2.569358 5.672614 5.286942 3.412812 17 H 4.627595 3.046200 6.524734 4.816562 2.117050 18 H 5.618775 4.436370 7.884251 6.578442 2.138116 19 H 6.984444 4.886013 8.982666 6.385211 1.100555 20 H 3.724546 2.646631 6.389003 5.459082 3.917113 21 H 5.760262 3.569744 7.974000 5.537075 3.390536 22 H 7.165338 4.695171 9.238937 6.184488 2.139981 23 H 4.659820 3.956413 7.424444 6.750329 3.084698 11 12 13 14 15 11 C 0.000000 12 C 1.520823 0.000000 13 C 2.527737 1.483745 0.000000 14 C 2.875955 2.478446 1.343089 0.000000 15 C 2.478840 2.875765 2.425694 1.449606 0.000000 16 H 2.163364 1.123848 2.138548 3.305735 3.825939 17 H 1.125792 2.170546 3.083642 3.445719 3.078500 18 H 1.123320 2.163243 3.413248 3.825001 3.304766 19 H 2.198366 3.500421 3.917006 3.439951 2.136828 20 H 3.502616 2.199268 1.100245 2.136381 3.439918 21 H 3.969036 3.490343 2.140181 1.100289 2.187077 22 H 3.490377 3.967927 3.390699 2.186955 1.099904 23 H 2.171640 1.126025 2.117645 3.077348 3.445441 16 17 18 19 20 16 H 0.000000 17 H 2.311901 0.000000 18 H 2.694139 1.805104 0.000000 19 H 4.321290 2.623222 2.444898 0.000000 20 H 2.450061 3.952471 4.321478 5.016825 0.000000 21 H 4.221758 4.468380 4.921539 4.313607 2.502997 22 H 4.922389 4.025591 4.219398 2.503742 4.312560 23 H 1.805041 3.035395 2.313260 3.948332 2.618417 21 22 23 21 H 0.000000 22 H 2.467856 0.000000 23 H 4.022948 4.465722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.993537 -1.193573 0.033870 2 8 0 -3.312686 -0.730153 0.215884 3 6 0 -3.302704 0.664901 0.019896 4 6 0 -1.902892 1.082436 -0.305554 5 6 0 -1.124338 -0.019194 -0.294447 6 1 0 -1.646494 2.123800 -0.502012 7 1 0 -0.050062 -0.123512 -0.475724 8 8 0 -4.362886 1.248729 0.145045 9 8 0 -1.807378 -2.388392 0.166528 10 6 0 3.619162 -0.490407 0.985853 11 6 0 2.745732 0.653624 1.344526 12 6 0 2.285824 1.491926 0.161885 13 6 0 2.248645 0.765483 -1.131327 14 6 0 2.920422 -0.379797 -1.333652 15 6 0 3.686112 -0.983991 -0.261260 16 1 0 1.266147 1.907756 0.386335 17 1 0 1.845617 0.241575 1.880639 18 1 0 3.281278 1.318443 2.074631 19 1 0 4.188177 -0.937165 1.815221 20 1 0 1.677175 1.249259 -1.937505 21 1 0 2.916104 -0.894107 -2.306330 22 1 0 4.316059 -1.849853 -0.512733 23 1 0 2.975043 2.373872 0.039081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5100654 0.3208679 0.2942506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.5116667797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000370 -0.000065 0.000070 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948984313108E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9979 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 0.000352843 -0.000048745 0.000147154 2 8 -0.000151187 0.000048825 -0.000002341 3 6 -0.000023739 -0.000030786 0.000029172 4 6 0.000071330 0.000199364 0.000003861 5 6 -0.000144279 0.000054727 -0.000104505 6 1 -0.000054384 0.000007107 -0.000024031 7 1 -0.000004876 -0.000055993 -0.000035691 8 8 -0.000015349 -0.000142185 -0.000060777 9 8 0.000053614 0.000048287 -0.000031669 10 6 -0.000024373 -0.000058277 0.000064221 11 6 0.000155035 -0.000270863 -0.000355297 12 6 0.000003127 0.000003996 0.000059730 13 6 0.000043371 0.000007811 0.000004267 14 6 -0.000097725 -0.000058634 0.000071736 15 6 0.000031588 0.000089040 -0.000017245 16 1 0.000106547 0.000020911 -0.000019520 17 1 -0.000189833 0.000199078 0.000243048 18 1 0.000000314 0.000012089 0.000045867 19 1 -0.000041609 -0.000017769 0.000008658 20 1 0.000004474 -0.000005032 -0.000004514 21 1 -0.000032040 0.000003307 0.000008812 22 1 -0.000001836 -0.000020456 -0.000000314 23 1 -0.000041015 0.000014197 -0.000030622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355297 RMS 0.000101757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000798410 RMS 0.000103115 Search for a saddle point. Step number 55 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 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 --- -0.21795 0.00206 0.00646 0.01209 0.01415 Eigenvalues --- 0.01615 0.01845 0.02346 0.02872 0.03430 Eigenvalues --- 0.03643 0.03769 0.04230 0.04340 0.05295 Eigenvalues --- 0.05604 0.06457 0.07832 0.09103 0.10042 Eigenvalues --- 0.10378 0.11137 0.11504 0.12456 0.12779 Eigenvalues --- 0.14334 0.14916 0.15636 0.16326 0.17998 Eigenvalues --- 0.19009 0.22026 0.23209 0.27039 0.28367 Eigenvalues --- 0.29784 0.30489 0.32080 0.32986 0.34469 Eigenvalues --- 0.35187 0.35715 0.36060 0.36641 0.37012 Eigenvalues --- 0.37310 0.38355 0.39727 0.42603 0.44850 Eigenvalues --- 0.45473 0.47369 0.52405 0.54834 0.67610 Eigenvalues --- 0.75768 0.76942 0.80425 0.97972 1.18903 Eigenvalues --- 1.39638 4.65289 6.71043 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D6 1 0.43554 0.40596 0.33228 0.20526 -0.20016 D8 D7 D9 A3 R4 1 -0.19177 -0.18363 -0.17523 0.15141 0.13698 RFO step: Lambda0=1.839061422D-06 Lambda=-3.68428071D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01572210 RMS(Int)= 0.00005255 Iteration 2 RMS(Cart)= 0.00010262 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66447 0.00014 0.00000 0.00008 0.00008 2.66455 R2 2.82984 0.00008 0.00000 -0.00003 -0.00003 2.82981 R3 2.29883 -0.00003 0.00000 -0.00004 -0.00004 2.29880 R4 8.49522 -0.00011 0.00000 0.01260 0.01260 8.50782 R5 2.66223 -0.00002 0.00000 -0.00010 -0.00010 2.66213 R6 2.82811 0.00007 0.00000 0.00013 0.00013 2.82824 R7 2.29934 0.00006 0.00000 0.00000 0.00000 2.29934 R8 2.54928 0.00007 0.00000 -0.00003 -0.00003 2.54925 R9 2.06039 0.00001 0.00000 0.00002 0.00002 2.06041 R10 2.06820 -0.00003 0.00000 -0.00010 -0.00010 2.06811 R11 2.80313 0.00001 0.00000 -0.00009 -0.00009 2.80304 R12 2.53773 -0.00006 0.00000 -0.00003 -0.00003 2.53769 R13 2.07975 -0.00001 0.00000 0.00000 0.00000 2.07975 R14 2.87394 -0.00004 0.00000 -0.00008 -0.00008 2.87386 R15 2.12744 0.00013 0.00000 0.00022 0.00022 2.12765 R16 2.12277 0.00000 0.00000 0.00004 0.00004 2.12281 R17 2.80387 0.00003 0.00000 -0.00006 -0.00006 2.80381 R18 2.12376 -0.00009 0.00000 0.00015 0.00015 2.12392 R19 2.12788 0.00000 0.00000 -0.00001 -0.00001 2.12787 R20 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R21 2.07916 0.00001 0.00000 0.00002 0.00002 2.07919 R22 2.73936 -0.00002 0.00000 -0.00006 -0.00006 2.73930 R23 2.07924 -0.00002 0.00000 0.00000 0.00000 2.07925 R24 2.07852 0.00000 0.00000 0.00001 0.00001 2.07853 A1 1.88977 -0.00006 0.00000 -0.00007 -0.00008 1.88970 A2 2.03970 0.00001 0.00000 0.00007 0.00007 2.03978 A3 2.26664 0.00014 0.00000 -0.00106 -0.00106 2.26558 A4 2.35371 0.00005 0.00000 0.00000 0.00000 2.35371 A5 0.85530 0.00008 0.00000 -0.00304 -0.00304 0.85226 A6 1.70931 -0.00011 0.00000 0.00335 0.00335 1.71265 A7 1.87641 0.00005 0.00000 0.00007 0.00007 1.87648 A8 1.88931 0.00000 0.00000 -0.00003 -0.00003 1.88928 A9 2.04279 -0.00001 0.00000 0.00006 0.00006 2.04285 A10 2.35108 0.00002 0.00000 -0.00003 -0.00003 2.35105 A11 1.88619 0.00000 0.00000 -0.00004 -0.00004 1.88615 A12 2.12423 -0.00006 0.00000 -0.00003 -0.00003 2.12420 A13 2.27276 0.00006 0.00000 0.00007 0.00007 2.27283 A14 1.88308 0.00002 0.00000 0.00008 0.00007 1.88316 A15 2.13094 0.00001 0.00000 -0.00055 -0.00055 2.13039 A16 2.26916 -0.00003 0.00000 0.00048 0.00048 2.26963 A17 2.13812 0.00001 0.00000 0.00023 0.00023 2.13835 A18 2.02117 -0.00002 0.00000 -0.00016 -0.00016 2.02101 A19 2.12334 0.00001 0.00000 -0.00007 -0.00007 2.12327 A20 1.99891 0.00004 0.00000 0.00038 0.00037 1.99929 A21 1.87932 -0.00027 0.00000 0.00002 0.00002 1.87934 A22 1.91016 0.00001 0.00000 -0.00014 -0.00014 1.91002 A23 1.90740 0.00017 0.00000 0.00016 0.00016 1.90756 A24 1.90008 0.00000 0.00000 0.00026 0.00026 1.90034 A25 1.86323 0.00005 0.00000 -0.00077 -0.00077 1.86247 A26 1.99926 -0.00007 0.00000 0.00050 0.00050 1.99976 A27 1.89972 0.00007 0.00000 -0.00029 -0.00029 1.89943 A28 1.90863 0.00000 0.00000 0.00000 0.00000 1.90863 A29 1.90974 -0.00003 0.00000 -0.00025 -0.00025 1.90949 A30 1.87943 0.00008 0.00000 0.00002 0.00003 1.87945 A31 1.86223 -0.00004 0.00000 -0.00002 -0.00002 1.86221 A32 2.13679 0.00004 0.00000 0.00019 0.00019 2.13698 A33 2.02236 -0.00001 0.00000 -0.00011 -0.00011 2.02225 A34 2.12275 -0.00002 0.00000 -0.00007 -0.00007 2.12268 A35 2.10385 0.00000 0.00000 0.00009 0.00009 2.10394 A36 2.12916 -0.00001 0.00000 -0.00009 -0.00009 2.12907 A37 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A38 2.10306 -0.00003 0.00000 0.00008 0.00008 2.10314 A39 2.12965 0.00003 0.00000 -0.00011 -0.00011 2.12955 A40 2.05047 -0.00001 0.00000 0.00002 0.00002 2.05049 A41 2.21934 -0.00080 0.00000 -0.00245 -0.00245 2.21689 D1 -0.00170 0.00000 0.00000 0.00311 0.00311 0.00141 D2 3.14053 0.00002 0.00000 0.00420 0.00420 -3.13846 D3 0.89490 0.00002 0.00000 -0.00071 -0.00071 0.89419 D4 -0.00145 0.00007 0.00000 -0.00206 -0.00206 -0.00351 D5 3.13592 0.00007 0.00000 -0.00149 -0.00149 3.13442 D6 3.13935 0.00005 0.00000 -0.00343 -0.00343 3.13591 D7 -0.00648 0.00005 0.00000 -0.00286 -0.00286 -0.00934 D8 -2.22502 -0.00015 0.00000 -0.00145 -0.00145 -2.22647 D9 0.91234 -0.00014 0.00000 -0.00088 -0.00089 0.91146 D10 -2.08718 -0.00016 0.00000 0.00039 0.00039 -2.08679 D11 -0.70201 -0.00032 0.00000 -0.00171 -0.00171 -0.70372 D12 1.83440 -0.00017 0.00000 -0.00308 -0.00308 1.83132 D13 0.00396 -0.00006 0.00000 -0.00299 -0.00299 0.00096 D14 -3.13415 -0.00008 0.00000 -0.00417 -0.00417 -3.13832 D15 -0.00497 0.00011 0.00000 0.00173 0.00173 -0.00324 D16 3.13885 0.00001 0.00000 0.00147 0.00147 3.14032 D17 3.13226 0.00013 0.00000 0.00320 0.00320 3.13546 D18 -0.00710 0.00003 0.00000 0.00294 0.00294 -0.00417 D19 0.00380 -0.00011 0.00000 0.00019 0.00019 0.00400 D20 -3.13311 -0.00011 0.00000 -0.00043 -0.00043 -3.13354 D21 -3.14027 0.00001 0.00000 0.00049 0.00049 -3.13978 D22 0.00600 0.00000 0.00000 -0.00014 -0.00014 0.00586 D23 -0.32289 -0.00002 0.00000 0.00213 0.00213 -0.32076 D24 1.80235 0.00002 0.00000 0.00260 0.00260 1.80495 D25 -2.46180 -0.00006 0.00000 0.00164 0.00164 -2.46016 D26 2.85406 0.00001 0.00000 0.00204 0.00204 2.85610 D27 -1.30389 0.00005 0.00000 0.00252 0.00252 -1.30137 D28 0.71515 -0.00003 0.00000 0.00155 0.00155 0.71670 D29 0.03189 -0.00001 0.00000 0.00072 0.00072 0.03261 D30 -3.11225 0.00002 0.00000 0.00056 0.00056 -3.11169 D31 3.13609 -0.00004 0.00000 0.00081 0.00081 3.13690 D32 -0.00805 -0.00001 0.00000 0.00065 0.00065 -0.00740 D33 0.44734 -0.00001 0.00000 -0.00363 -0.00363 0.44371 D34 2.59112 -0.00005 0.00000 -0.00382 -0.00382 2.58730 D35 -1.66378 -0.00007 0.00000 -0.00401 -0.00401 -1.66778 D36 -1.66248 0.00019 0.00000 -0.00404 -0.00404 -1.66651 D37 0.48130 0.00015 0.00000 -0.00423 -0.00423 0.47708 D38 2.50959 0.00013 0.00000 -0.00441 -0.00441 2.50518 D39 2.59170 0.00003 0.00000 -0.00335 -0.00335 2.58835 D40 -1.54770 -0.00001 0.00000 -0.00355 -0.00355 -1.55125 D41 0.48058 -0.00003 0.00000 -0.00373 -0.00373 0.47686 D42 -1.53641 -0.00005 0.00000 -0.01663 -0.01663 -1.55304 D43 0.64473 -0.00007 0.00000 -0.01605 -0.01605 0.62868 D44 2.69706 0.00005 0.00000 -0.01608 -0.01608 2.68097 D45 -0.32751 0.00004 0.00000 0.00264 0.00264 -0.32487 D46 2.86772 0.00000 0.00000 0.00255 0.00255 2.87026 D47 -2.46587 0.00003 0.00000 0.00285 0.00285 -2.46302 D48 0.72936 -0.00001 0.00000 0.00276 0.00276 0.73211 D49 1.79963 0.00005 0.00000 0.00298 0.00298 1.80261 D50 -1.28833 0.00001 0.00000 0.00289 0.00289 -1.28544 D51 0.03664 -0.00005 0.00000 0.00017 0.00017 0.03681 D52 -3.10358 -0.00004 0.00000 -0.00041 -0.00041 -3.10399 D53 3.12155 -0.00001 0.00000 0.00026 0.00026 3.12182 D54 -0.01866 0.00000 0.00000 -0.00032 -0.00032 -0.01898 D55 0.12703 0.00004 0.00000 -0.00200 -0.00200 0.12503 D56 -3.01213 0.00000 0.00000 -0.00186 -0.00186 -3.01398 D57 -3.01588 0.00003 0.00000 -0.00144 -0.00144 -3.01732 D58 0.12815 -0.00001 0.00000 -0.00130 -0.00130 0.12685 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.048246 0.001800 NO RMS Displacement 0.015729 0.001200 NO Predicted change in Energy=-9.225585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231982 -1.606588 0.824484 2 8 0 -4.509684 -1.850551 0.280318 3 6 0 -4.483071 -1.437038 -1.066099 4 6 0 -3.114739 -0.911182 -1.367883 5 6 0 -2.372336 -1.008188 -0.245721 6 1 0 -2.851626 -0.531674 -2.355581 7 1 0 -1.331529 -0.723328 -0.063295 8 8 0 -5.509841 -1.568380 -1.705621 9 8 0 -3.064569 -1.907830 1.991113 10 6 0 1.276470 1.929406 1.360588 11 6 0 0.277015 2.275937 0.320783 12 6 0 0.373281 1.445795 -0.949797 13 6 0 0.982333 0.105327 -0.766488 14 6 0 1.732112 -0.205093 0.303727 15 6 0 1.941621 0.762820 1.362272 16 1 0 -0.655639 1.331786 -1.387450 17 1 0 -0.745879 2.146539 0.773123 18 1 0 0.376959 3.362453 0.053585 19 1 0 1.417634 2.675898 2.156858 20 1 0 0.826781 -0.609093 -1.588664 21 1 0 2.208923 -1.190400 0.415345 22 1 0 2.660855 0.502832 2.152785 23 1 0 0.989448 2.000139 -1.712004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410021 0.000000 3 C 2.273384 1.408737 0.000000 4 C 2.303000 2.354752 1.496640 0.000000 5 C 1.497469 2.356810 2.304807 1.349007 0.000000 6 H 3.378302 3.381798 2.268052 1.090322 2.215467 7 H 2.275966 3.389598 3.383373 2.217449 1.094396 8 O 3.404634 2.241403 1.216756 2.506489 3.505576 9 O 1.216470 2.240192 3.402990 3.504096 2.508381 10 C 5.754720 6.995331 7.098878 5.898832 4.952118 11 C 5.257449 6.319971 6.194194 4.951092 4.257401 12 C 5.046091 6.018508 5.648753 4.230416 3.749155 13 C 4.818951 5.923134 5.686765 4.263915 3.572802 14 C 5.184362 6.455084 6.482486 5.175405 4.218216 15 C 5.715722 7.044123 7.212006 5.985216 4.932782 16 H 4.490461 5.269003 4.734859 3.328433 3.118665 17 H 4.502145 5.512334 5.494668 4.420980 3.692656 18 H 6.189515 7.148853 6.921611 5.698814 5.172109 19 H 6.460173 7.690465 7.881752 6.770033 5.805924 20 H 4.826161 5.788970 5.399361 3.959240 3.492437 21 H 5.472116 6.752312 6.858447 5.621321 4.632293 22 H 6.398403 7.775679 8.072174 6.910285 5.776593 23 H 6.104320 7.002687 6.494601 5.043666 4.743586 6 7 8 9 10 6 H 0.000000 7 H 2.757173 0.000000 8 O 2.926314 4.568330 0.000000 9 O 4.564308 2.937187 4.445270 0.000000 10 C 6.075196 3.983228 8.227404 5.828084 0.000000 11 C 4.983372 3.424984 7.236904 5.608930 1.483303 12 C 4.035671 2.897819 6.653394 5.631569 2.527352 13 C 4.198837 2.556386 6.769904 5.294769 2.817487 14 C 5.309354 3.128765 7.638189 5.362345 2.425006 15 C 6.202690 3.867090 8.388727 5.708743 1.342889 16 H 3.038441 2.536475 5.663522 5.264290 3.412024 17 H 4.625558 3.046099 6.529941 4.826773 2.117110 18 H 5.602862 4.430146 7.877965 6.585895 2.137989 19 H 6.991224 4.903235 8.995696 6.413126 1.100555 20 H 3.758302 2.645393 6.409890 5.444642 3.917178 21 H 5.806988 3.603062 8.013781 5.550448 3.390596 22 H 7.196042 4.727961 9.270248 6.214331 2.139910 23 H 4.645226 3.939854 7.414522 6.739463 3.086779 11 12 13 14 15 11 C 0.000000 12 C 1.520782 0.000000 13 C 2.528078 1.483712 0.000000 14 C 2.876301 2.478543 1.343089 0.000000 15 C 2.478938 2.876075 2.425726 1.449574 0.000000 16 H 2.163175 1.123928 2.138398 3.305062 3.824977 17 H 1.125906 2.170717 3.086043 3.448325 3.079680 18 H 1.123343 2.163415 3.412897 3.824447 3.304378 19 H 2.198215 3.500733 3.917048 3.439927 2.136772 20 H 3.503088 2.199177 1.100257 2.136348 3.439918 21 H 3.969471 3.490375 2.140131 1.100289 2.187050 22 H 3.490391 3.968400 3.390811 2.186947 1.099911 23 H 2.171601 1.126019 2.117632 3.078598 3.448008 16 17 18 19 20 16 H 0.000000 17 H 2.310853 0.000000 18 H 2.695635 1.804701 0.000000 19 H 4.320557 2.622161 2.445019 0.000000 20 H 2.450524 3.955351 4.321168 5.016892 0.000000 21 H 4.221043 4.471467 4.920917 4.313614 2.502855 22 H 4.921338 4.026298 4.219035 2.503564 4.312615 23 H 1.805088 3.034575 2.312649 3.950706 2.617206 21 22 23 21 H 0.000000 22 H 2.467787 0.000000 23 H 4.023962 4.469018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.997762 -1.192721 0.037574 2 8 0 -3.317489 -0.731022 0.220087 3 6 0 -3.310412 0.663320 0.019338 4 6 0 -1.911029 1.082910 -0.305627 5 6 0 -1.130472 -0.017253 -0.291814 6 1 0 -1.656477 2.124381 -0.503979 7 1 0 -0.055992 -0.120488 -0.472194 8 8 0 -4.372293 1.245042 0.139773 9 8 0 -1.810007 -2.387344 0.169570 10 6 0 3.629210 -0.465748 0.999602 11 6 0 2.742359 0.674849 1.335342 12 6 0 2.276690 1.487242 0.137032 13 6 0 2.255448 0.739915 -1.144549 14 6 0 2.941274 -0.400707 -1.324868 15 6 0 3.707288 -0.979333 -0.238738 16 1 0 1.250185 1.892300 0.350175 17 1 0 1.845286 0.262646 1.876650 18 1 0 3.268378 1.357997 2.055421 19 1 0 4.198932 -0.892626 1.838897 20 1 0 1.683234 1.204266 -1.961565 21 1 0 2.948084 -0.930469 -2.289203 22 1 0 4.347042 -1.842961 -0.472544 23 1 0 2.954085 2.376697 0.003150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144945 0.3193724 0.2931020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3347948553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005312 0.000388 -0.000595 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948989765045E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9979 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 0.000302258 -0.000055769 0.000099011 2 8 -0.000123572 -0.000039909 0.000023281 3 6 0.000026364 -0.000041237 0.000004469 4 6 0.000058867 0.000203728 0.000004603 5 6 -0.000115448 0.000026831 -0.000086380 6 1 -0.000052420 0.000014167 -0.000013671 7 1 0.000012449 -0.000044606 -0.000060156 8 8 -0.000028850 -0.000079771 -0.000042802 9 8 0.000028666 0.000097517 0.000000181 10 6 -0.000038438 -0.000062064 0.000072810 11 6 0.000086527 -0.000222650 -0.000292771 12 6 -0.000032153 0.000018737 0.000043405 13 6 0.000060309 0.000003506 0.000033182 14 6 -0.000157958 -0.000079607 0.000072357 15 6 0.000063064 0.000103800 -0.000037031 16 1 0.000116492 0.000020134 -0.000045593 17 1 -0.000131490 0.000153274 0.000221332 18 1 0.000036392 0.000008448 0.000013673 19 1 -0.000049854 -0.000019314 0.000021630 20 1 -0.000004131 -0.000005607 0.000002941 21 1 -0.000024331 0.000004125 0.000004715 22 1 0.000007454 -0.000018923 -0.000009127 23 1 -0.000040198 0.000015190 -0.000030057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302258 RMS 0.000089085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000903989 RMS 0.000106724 Search for a saddle point. Step number 56 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 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 --- -0.20396 0.00162 0.00695 0.01210 0.01378 Eigenvalues --- 0.01640 0.01799 0.02337 0.02869 0.03450 Eigenvalues --- 0.03675 0.03752 0.04233 0.04368 0.05251 Eigenvalues --- 0.05605 0.06441 0.07824 0.09099 0.10037 Eigenvalues --- 0.10321 0.11111 0.11504 0.12441 0.12788 Eigenvalues --- 0.14318 0.14897 0.15626 0.16227 0.17855 Eigenvalues --- 0.18963 0.21988 0.23153 0.26866 0.27980 Eigenvalues --- 0.29777 0.30491 0.32076 0.32986 0.34462 Eigenvalues --- 0.35184 0.35713 0.36045 0.36636 0.37011 Eigenvalues --- 0.37308 0.38290 0.39668 0.42553 0.44830 Eigenvalues --- 0.45462 0.47324 0.52376 0.54817 0.67589 Eigenvalues --- 0.75779 0.76904 0.80390 0.97852 1.18901 Eigenvalues --- 1.39641 4.64998 6.70925 Eigenvectors required to have negative eigenvalues: D10 D11 D12 A41 D6 1 0.43234 0.41317 0.33295 0.20509 -0.19687 D7 D8 D9 A3 D17 1 -0.18723 -0.18134 -0.17171 0.15107 -0.14386 RFO step: Lambda0=1.898989397D-06 Lambda=-9.29723692D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430441 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 0.00010 0.00000 -0.00008 -0.00008 2.66448 R2 2.82981 0.00010 0.00000 0.00009 0.00009 2.82989 R3 2.29880 -0.00002 0.00000 0.00003 0.00003 2.29882 R4 8.50782 -0.00013 0.00000 -0.00244 -0.00244 8.50539 R5 2.66213 0.00001 0.00000 0.00009 0.00009 2.66222 R6 2.82824 0.00005 0.00000 -0.00010 -0.00010 2.82814 R7 2.29934 0.00006 0.00000 0.00000 0.00000 2.29934 R8 2.54925 0.00004 0.00000 -0.00001 -0.00001 2.54924 R9 2.06041 0.00000 0.00000 -0.00003 -0.00003 2.06038 R10 2.06811 -0.00001 0.00000 0.00005 0.00005 2.06816 R11 2.80304 0.00001 0.00000 0.00000 0.00000 2.80304 R12 2.53769 -0.00006 0.00000 0.00001 0.00001 2.53771 R13 2.07975 0.00000 0.00000 0.00001 0.00001 2.07975 R14 2.87386 -0.00003 0.00000 0.00018 0.00018 2.87404 R15 2.12765 0.00005 0.00000 -0.00032 -0.00032 2.12733 R16 2.12281 0.00001 0.00000 0.00000 0.00000 2.12282 R17 2.80381 0.00004 0.00000 -0.00001 -0.00001 2.80380 R18 2.12392 -0.00009 0.00000 0.00000 0.00000 2.12391 R19 2.12787 0.00001 0.00000 -0.00003 -0.00003 2.12783 R20 2.53807 -0.00003 0.00000 -0.00004 -0.00004 2.53803 R21 2.07919 0.00000 0.00000 -0.00001 -0.00001 2.07917 R22 2.73930 -0.00001 0.00000 0.00002 0.00002 2.73932 R23 2.07925 -0.00001 0.00000 0.00001 0.00001 2.07926 R24 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A1 1.88970 -0.00004 0.00000 0.00009 0.00009 1.88979 A2 2.03978 0.00000 0.00000 0.00003 0.00003 2.03981 A3 2.26558 0.00013 0.00000 0.00133 0.00133 2.26690 A4 2.35371 0.00004 0.00000 -0.00012 -0.00012 2.35359 A5 0.85226 0.00006 0.00000 0.00102 0.00102 0.85328 A6 1.71265 -0.00010 0.00000 -0.00158 -0.00158 1.71107 A7 1.87648 0.00001 0.00000 -0.00010 -0.00010 1.87639 A8 1.88928 0.00002 0.00000 0.00005 0.00005 1.88933 A9 2.04285 -0.00002 0.00000 0.00000 0.00000 2.04285 A10 2.35105 0.00000 0.00000 -0.00005 -0.00005 2.35099 A11 1.88615 -0.00001 0.00000 0.00004 0.00004 1.88619 A12 2.12420 -0.00005 0.00000 0.00018 0.00018 2.12438 A13 2.27283 0.00005 0.00000 -0.00022 -0.00022 2.27261 A14 1.88316 0.00002 0.00000 -0.00008 -0.00008 1.88307 A15 2.13039 0.00004 0.00000 0.00025 0.00025 2.13063 A16 2.26963 -0.00005 0.00000 -0.00017 -0.00017 2.26947 A17 2.13835 -0.00001 0.00000 -0.00008 -0.00008 2.13827 A18 2.02101 -0.00001 0.00000 0.00002 0.00002 2.02102 A19 2.12327 0.00002 0.00000 0.00007 0.00007 2.12334 A20 1.99929 0.00007 0.00000 -0.00014 -0.00014 1.99915 A21 1.87934 -0.00026 0.00000 0.00032 0.00032 1.87966 A22 1.91002 0.00000 0.00000 0.00005 0.00005 1.91007 A23 1.90756 0.00011 0.00000 -0.00042 -0.00042 1.90714 A24 1.90034 -0.00002 0.00000 -0.00030 -0.00030 1.90004 A25 1.86247 0.00010 0.00000 0.00054 0.00054 1.86301 A26 1.99976 -0.00010 0.00000 -0.00015 -0.00015 1.99961 A27 1.89943 0.00009 0.00000 -0.00004 -0.00004 1.89940 A28 1.90863 0.00001 0.00000 0.00007 0.00007 1.90870 A29 1.90949 -0.00004 0.00000 -0.00004 -0.00004 1.90945 A30 1.87945 0.00010 0.00000 0.00008 0.00008 1.87954 A31 1.86221 -0.00006 0.00000 0.00009 0.00009 1.86230 A32 2.13698 0.00005 0.00000 -0.00007 -0.00007 2.13690 A33 2.02225 -0.00002 0.00000 0.00000 0.00000 2.02225 A34 2.12268 -0.00003 0.00000 0.00008 0.00008 2.12275 A35 2.10394 0.00001 0.00000 -0.00001 -0.00001 2.10393 A36 2.12907 -0.00001 0.00000 0.00002 0.00002 2.12909 A37 2.05018 0.00000 0.00000 -0.00001 -0.00001 2.05017 A38 2.10314 -0.00003 0.00000 0.00000 0.00000 2.10314 A39 2.12955 0.00004 0.00000 0.00000 0.00000 2.12955 A40 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05050 A41 2.21689 -0.00090 0.00000 0.00125 0.00125 2.21814 D1 0.00141 -0.00002 0.00000 -0.00102 -0.00102 0.00039 D2 -3.13846 -0.00002 0.00000 -0.00106 -0.00106 -3.13952 D3 0.89419 0.00000 0.00000 0.00007 0.00007 0.89426 D4 -0.00351 0.00009 0.00000 0.00066 0.00066 -0.00285 D5 3.13442 0.00007 0.00000 0.00028 0.00028 3.13471 D6 3.13591 0.00008 0.00000 0.00072 0.00072 3.13663 D7 -0.00934 0.00007 0.00000 0.00034 0.00034 -0.00900 D8 -2.22647 -0.00011 0.00000 -0.00080 -0.00080 -2.22727 D9 0.91146 -0.00013 0.00000 -0.00118 -0.00118 0.91028 D10 -2.08679 -0.00014 0.00000 0.00169 0.00169 -2.08510 D11 -0.70372 -0.00028 0.00000 0.00149 0.00149 -0.70223 D12 1.83132 -0.00014 0.00000 0.00236 0.00236 1.83368 D13 0.00096 -0.00004 0.00000 0.00099 0.00099 0.00195 D14 -3.13832 -0.00004 0.00000 0.00155 0.00155 -3.13676 D15 -0.00324 0.00010 0.00000 -0.00059 -0.00059 -0.00382 D16 3.14032 0.00002 0.00000 -0.00018 -0.00018 3.14014 D17 3.13546 0.00009 0.00000 -0.00129 -0.00129 3.13417 D18 -0.00417 0.00001 0.00000 -0.00089 -0.00089 -0.00505 D19 0.00400 -0.00011 0.00000 -0.00004 -0.00004 0.00395 D20 -3.13354 -0.00009 0.00000 0.00037 0.00037 -3.13317 D21 -3.13978 -0.00002 0.00000 -0.00050 -0.00050 -3.14028 D22 0.00586 0.00000 0.00000 -0.00008 -0.00008 0.00578 D23 -0.32076 -0.00001 0.00000 -0.00057 -0.00057 -0.32133 D24 1.80495 -0.00002 0.00000 -0.00096 -0.00096 1.80400 D25 -2.46016 -0.00004 0.00000 -0.00012 -0.00012 -2.46028 D26 2.85610 0.00002 0.00000 -0.00066 -0.00066 2.85544 D27 -1.30137 0.00001 0.00000 -0.00105 -0.00105 -1.30242 D28 0.71670 -0.00001 0.00000 -0.00021 -0.00021 0.71649 D29 0.03261 -0.00003 0.00000 -0.00040 -0.00040 0.03221 D30 -3.11169 0.00001 0.00000 -0.00055 -0.00055 -3.11224 D31 3.13690 -0.00007 0.00000 -0.00030 -0.00030 3.13660 D32 -0.00740 -0.00002 0.00000 -0.00046 -0.00046 -0.00785 D33 0.44371 0.00000 0.00000 0.00113 0.00113 0.44484 D34 2.58730 -0.00005 0.00000 0.00094 0.00094 2.58824 D35 -1.66778 -0.00007 0.00000 0.00107 0.00107 -1.66672 D36 -1.66651 0.00021 0.00000 0.00111 0.00111 -1.66540 D37 0.47708 0.00016 0.00000 0.00093 0.00093 0.47801 D38 2.50518 0.00015 0.00000 0.00105 0.00105 2.50623 D39 2.58835 0.00004 0.00000 0.00086 0.00086 2.58921 D40 -1.55125 -0.00001 0.00000 0.00068 0.00068 -1.55057 D41 0.47686 -0.00003 0.00000 0.00080 0.00080 0.47766 D42 -1.55304 -0.00002 0.00000 0.00375 0.00376 -1.54929 D43 0.62868 -0.00004 0.00000 0.00353 0.00353 0.63221 D44 2.68097 0.00005 0.00000 0.00326 0.00326 2.68423 D45 -0.32487 0.00004 0.00000 -0.00081 -0.00081 -0.32568 D46 2.87026 0.00000 0.00000 -0.00080 -0.00080 2.86947 D47 -2.46302 0.00002 0.00000 -0.00062 -0.00062 -2.46365 D48 0.73211 -0.00002 0.00000 -0.00061 -0.00061 0.73150 D49 1.80261 0.00005 0.00000 -0.00075 -0.00075 1.80186 D50 -1.28544 0.00001 0.00000 -0.00074 -0.00074 -1.28618 D51 0.03681 -0.00005 0.00000 -0.00015 -0.00015 0.03666 D52 -3.10399 -0.00003 0.00000 0.00017 0.00017 -3.10382 D53 3.12182 -0.00001 0.00000 -0.00016 -0.00016 3.12166 D54 -0.01898 0.00001 0.00000 0.00016 0.00016 -0.01882 D55 0.12503 0.00006 0.00000 0.00081 0.00081 0.12584 D56 -3.01398 0.00001 0.00000 0.00096 0.00096 -3.01302 D57 -3.01732 0.00004 0.00000 0.00050 0.00050 -3.01682 D58 0.12685 -0.00001 0.00000 0.00065 0.00065 0.12750 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.015715 0.001800 NO RMS Displacement 0.004306 0.001200 NO Predicted change in Energy= 4.846615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233032 -1.603117 0.827304 2 8 0 -4.509400 -1.849637 0.281267 3 6 0 -4.480126 -1.440288 -1.066418 4 6 0 -3.111138 -0.915790 -1.367318 5 6 0 -2.371003 -1.008809 -0.243328 6 1 0 -2.845874 -0.539552 -2.355676 7 1 0 -1.330570 -0.723103 -0.059943 8 8 0 -5.505911 -1.572735 -1.707295 9 8 0 -3.068152 -1.899514 1.995549 10 6 0 1.275957 1.927469 1.361240 11 6 0 0.277433 2.277236 0.321621 12 6 0 0.373683 1.449495 -0.950643 13 6 0 0.979919 0.107512 -0.769149 14 6 0 1.728425 -0.206053 0.301016 15 6 0 1.939357 0.759877 1.361102 16 1 0 -0.654949 1.338259 -1.389682 17 1 0 -0.745845 2.147699 0.772624 18 1 0 0.378947 3.364087 0.056379 19 1 0 1.417958 2.672420 2.158807 20 1 0 0.823408 -0.605254 -1.592571 21 1 0 2.203358 -1.192418 0.411332 22 1 0 2.658282 0.497622 2.151147 23 1 0 0.991809 2.004180 -1.710987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409981 0.000000 3 C 2.273311 1.408787 0.000000 4 C 2.302964 2.354791 1.496586 0.000000 5 C 1.497514 2.356891 2.304789 1.349001 0.000000 6 H 3.378228 3.381880 2.268103 1.090308 2.215337 7 H 2.276179 3.389759 3.383349 2.217381 1.094421 8 O 3.404570 2.241448 1.216758 2.506412 3.505548 9 O 1.216484 2.240188 3.402969 3.504060 2.508375 10 C 5.751617 6.993084 7.097028 5.897096 4.949412 11 C 5.257016 6.320323 6.195240 4.952811 4.258106 12 C 5.048557 6.020496 5.650107 4.232277 3.751913 13 C 4.819115 5.921692 5.682970 4.259307 3.570901 14 C 5.181198 6.450753 6.476057 5.168020 4.212604 15 C 5.711592 7.040034 7.207173 5.979936 4.927641 16 H 4.495912 5.273665 4.738861 3.333781 3.125331 17 H 4.500856 5.512211 5.495505 4.422547 3.692809 18 H 6.189817 7.150485 6.924831 5.703065 5.174386 19 H 6.456378 7.688155 7.880599 6.769159 5.803269 20 H 4.827652 5.787798 5.394589 3.953204 3.491070 21 H 5.467727 6.746109 6.849391 5.611059 4.624616 22 H 6.393218 7.770569 8.066294 6.903878 5.770316 23 H 6.107765 7.006018 6.497838 5.047623 4.747697 6 7 8 9 10 6 H 0.000000 7 H 2.756851 0.000000 8 O 2.926374 4.568273 0.000000 9 O 4.564216 2.937377 4.445279 0.000000 10 C 6.073808 3.979859 8.225635 5.824039 0.000000 11 C 4.985705 3.425390 7.237807 5.607158 1.483306 12 C 4.036827 2.901380 6.654024 5.634016 2.527323 13 C 4.191950 2.555632 6.765304 5.297036 2.817524 14 C 5.300325 3.123313 7.631301 5.361568 2.425019 15 C 6.196886 3.861479 8.383804 5.705264 1.342896 16 H 3.042938 2.544382 5.666269 5.269394 3.412204 17 H 4.627925 3.045747 6.530686 4.823753 2.117228 18 H 5.608554 4.431829 7.881264 6.583949 2.138028 19 H 6.991251 4.899678 8.994891 6.407373 1.100559 20 H 3.748370 2.646216 6.403863 5.449216 3.917204 21 H 5.794594 3.595971 8.004128 5.549645 3.390588 22 H 7.189083 4.721232 9.264341 6.209873 2.139915 23 H 4.649086 3.944295 7.417190 6.742442 3.086294 11 12 13 14 15 11 C 0.000000 12 C 1.520879 0.000000 13 C 2.528036 1.483705 0.000000 14 C 2.876199 2.478470 1.343070 0.000000 15 C 2.478889 2.875947 2.425711 1.449584 0.000000 16 H 2.163232 1.123927 2.138361 3.305121 3.825149 17 H 1.125736 2.170363 3.085075 3.447400 3.079394 18 H 1.123346 2.163281 3.412909 3.824505 3.304405 19 H 2.198231 3.500676 3.917086 3.439968 2.136823 20 H 3.502993 2.199163 1.100252 2.136372 3.439929 21 H 3.969349 3.490328 2.140131 1.100294 2.187056 22 H 3.490363 3.968193 3.390755 2.186957 1.099910 23 H 2.171724 1.126001 2.117676 3.078293 3.447299 16 17 18 19 20 16 H 0.000000 17 H 2.310632 0.000000 18 H 2.695184 1.804928 0.000000 19 H 4.320730 2.622762 2.445026 0.000000 20 H 2.450294 3.954168 4.321140 5.016918 0.000000 21 H 4.221125 4.470426 4.920996 4.313640 2.502929 22 H 4.921549 4.026309 4.219010 2.503639 4.312600 23 H 1.805131 3.034528 2.312689 3.950121 2.617542 21 22 23 21 H 0.000000 22 H 2.467822 0.000000 23 H 4.023721 4.467990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.997367 -1.192954 0.036599 2 8 0 -3.317047 -0.730944 0.218362 3 6 0 -3.309069 0.663677 0.019240 4 6 0 -1.909486 1.082806 -0.305210 5 6 0 -1.129406 -0.017696 -0.291973 6 1 0 -1.654160 2.124271 -0.502518 7 1 0 -0.054848 -0.121056 -0.471972 8 8 0 -4.370465 1.246025 0.140938 9 8 0 -1.809983 -2.387662 0.168481 10 6 0 3.628012 -0.473331 0.994903 11 6 0 2.744049 0.667136 1.338616 12 6 0 2.279157 1.487973 0.145648 13 6 0 2.253751 0.747983 -1.140101 14 6 0 2.936495 -0.393233 -1.328049 15 6 0 3.703211 -0.979674 -0.246601 16 1 0 1.254169 1.894837 0.362614 17 1 0 1.846364 0.253928 1.877785 18 1 0 3.272425 1.344868 2.062082 19 1 0 4.198065 -0.906324 1.830837 20 1 0 1.681180 1.218348 -1.953410 21 1 0 2.940446 -0.917524 -2.295391 22 1 0 4.341168 -1.842933 -0.486596 23 1 0 2.959065 2.376100 0.015892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5136237 0.3196101 0.2932868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3605142818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001824 -0.000114 0.000147 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948978008548E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9979 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 0.000373016 -0.000086950 0.000126114 2 8 -0.000122874 0.000006746 -0.000018819 3 6 -0.000022775 -0.000032274 0.000010020 4 6 0.000084592 0.000226055 0.000006297 5 6 -0.000142616 0.000045970 -0.000055881 6 1 -0.000063879 -0.000000702 -0.000035356 7 1 -0.000001897 -0.000062026 -0.000050839 8 8 -0.000022085 -0.000110672 -0.000040670 9 8 0.000023975 0.000096437 -0.000015747 10 6 -0.000041281 -0.000060626 0.000072393 11 6 0.000172734 -0.000265772 -0.000430055 12 6 -0.000048999 0.000022791 0.000076479 13 6 0.000049760 0.000009396 0.000011923 14 6 -0.000113391 -0.000082077 0.000082861 15 6 0.000059135 0.000110640 -0.000028898 16 1 0.000125527 0.000029444 -0.000044765 17 1 -0.000203253 0.000183962 0.000290954 18 1 0.000012023 0.000009815 0.000046608 19 1 -0.000044198 -0.000023619 0.000017384 20 1 -0.000000067 -0.000010882 0.000002921 21 1 -0.000031419 0.000004694 0.000008731 22 1 -0.000003204 -0.000026021 -0.000001786 23 1 -0.000038822 0.000015671 -0.000029868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430055 RMS 0.000110248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894008 RMS 0.000109274 Search for a saddle point. Step number 57 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 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 --- -0.12440 0.00246 0.00575 0.00860 0.01372 Eigenvalues --- 0.01618 0.02110 0.02381 0.02899 0.03232 Eigenvalues --- 0.03490 0.03722 0.03929 0.04246 0.05131 Eigenvalues --- 0.05578 0.06418 0.07849 0.09021 0.09970 Eigenvalues --- 0.10277 0.11161 0.11504 0.12440 0.12791 Eigenvalues --- 0.14114 0.14864 0.15602 0.16178 0.17637 Eigenvalues --- 0.18910 0.21857 0.23038 0.26640 0.27502 Eigenvalues --- 0.29795 0.30505 0.32075 0.32984 0.34413 Eigenvalues --- 0.35184 0.35707 0.36015 0.36635 0.37007 Eigenvalues --- 0.37292 0.38310 0.39642 0.42540 0.44811 Eigenvalues --- 0.45452 0.47285 0.52357 0.54816 0.67572 Eigenvalues --- 0.75805 0.76875 0.80373 0.97784 1.18902 Eigenvalues --- 1.39612 4.65944 6.71099 Eigenvectors required to have negative eigenvalues: D10 D11 D6 R4 D7 1 0.34110 0.33415 -0.29071 0.21895 -0.20190 D31 D12 D29 D2 D44 1 0.18338 0.18283 0.18168 0.17478 -0.15721 RFO step: Lambda0=2.848450506D-06 Lambda=-7.98667031D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02037271 RMS(Int)= 0.00010902 Iteration 2 RMS(Cart)= 0.00017057 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.00012 0.00000 0.00015 0.00015 2.66463 R2 2.82989 0.00007 0.00000 -0.00020 -0.00020 2.82970 R3 2.29882 -0.00004 0.00000 -0.00003 -0.00003 2.29879 R4 8.50539 -0.00013 0.00000 0.01239 0.01239 8.51778 R5 2.66222 -0.00002 0.00000 -0.00005 -0.00005 2.66217 R6 2.82814 0.00007 0.00000 0.00010 0.00010 2.82823 R7 2.29934 0.00005 0.00000 0.00000 0.00000 2.29934 R8 2.54924 0.00008 0.00000 -0.00005 -0.00005 2.54919 R9 2.06038 0.00002 0.00000 0.00002 0.00002 2.06041 R10 2.06816 -0.00003 0.00000 -0.00005 -0.00005 2.06811 R11 2.80304 0.00002 0.00000 -0.00012 -0.00012 2.80292 R12 2.53771 -0.00006 0.00000 -0.00003 -0.00003 2.53768 R13 2.07975 -0.00001 0.00000 0.00000 0.00000 2.07976 R14 2.87404 -0.00005 0.00000 -0.00040 -0.00040 2.87364 R15 2.12733 0.00014 0.00000 0.00067 0.00067 2.12800 R16 2.12282 0.00000 0.00000 0.00019 0.00019 2.12301 R17 2.80380 0.00005 0.00000 -0.00001 -0.00001 2.80378 R18 2.12391 -0.00010 0.00000 0.00012 0.00012 2.12403 R19 2.12783 0.00001 0.00000 0.00011 0.00011 2.12795 R20 2.53803 0.00000 0.00000 0.00004 0.00004 2.53807 R21 2.07917 0.00000 0.00000 0.00004 0.00004 2.07921 R22 2.73932 -0.00002 0.00000 -0.00004 -0.00004 2.73928 R23 2.07926 -0.00002 0.00000 0.00001 0.00001 2.07926 R24 2.07853 0.00000 0.00000 0.00002 0.00002 2.07855 A1 1.88979 -0.00006 0.00000 -0.00011 -0.00012 1.88967 A2 2.03981 0.00001 0.00000 0.00008 0.00008 2.03989 A3 2.26690 0.00012 0.00000 -0.00617 -0.00616 2.26074 A4 2.35359 0.00005 0.00000 0.00003 0.00003 2.35362 A5 0.85328 0.00007 0.00000 -0.00445 -0.00445 0.84883 A6 1.71107 -0.00010 0.00000 0.00769 0.00769 1.71877 A7 1.87639 0.00005 0.00000 -0.00001 -0.00001 1.87638 A8 1.88933 0.00000 0.00000 0.00007 0.00007 1.88940 A9 2.04285 -0.00002 0.00000 -0.00006 -0.00006 2.04279 A10 2.35099 0.00002 0.00000 0.00000 0.00000 2.35099 A11 1.88619 -0.00001 0.00000 -0.00019 -0.00019 1.88600 A12 2.12438 -0.00007 0.00000 -0.00015 -0.00015 2.12423 A13 2.27261 0.00008 0.00000 0.00034 0.00034 2.27295 A14 1.88307 0.00003 0.00000 0.00024 0.00024 1.88331 A15 2.13063 0.00002 0.00000 -0.00050 -0.00050 2.13014 A16 2.26947 -0.00004 0.00000 0.00027 0.00026 2.26973 A17 2.13827 0.00001 0.00000 0.00017 0.00017 2.13844 A18 2.02102 -0.00001 0.00000 -0.00020 -0.00020 2.02082 A19 2.12334 0.00000 0.00000 0.00002 0.00002 2.12337 A20 1.99915 0.00006 0.00000 0.00057 0.00056 1.99971 A21 1.87966 -0.00029 0.00000 -0.00021 -0.00021 1.87945 A22 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A23 1.90714 0.00015 0.00000 0.00173 0.00173 1.90887 A24 1.90004 0.00000 0.00000 0.00044 0.00044 1.90048 A25 1.86301 0.00007 0.00000 -0.00279 -0.00279 1.86022 A26 1.99961 -0.00009 0.00000 0.00051 0.00050 2.00012 A27 1.89940 0.00009 0.00000 0.00009 0.00009 1.89949 A28 1.90870 0.00000 0.00000 -0.00020 -0.00020 1.90850 A29 1.90945 -0.00003 0.00000 0.00032 0.00032 1.90977 A30 1.87954 0.00009 0.00000 -0.00069 -0.00069 1.87884 A31 1.86230 -0.00006 0.00000 -0.00006 -0.00006 1.86223 A32 2.13690 0.00005 0.00000 0.00032 0.00032 2.13722 A33 2.02225 -0.00001 0.00000 -0.00011 -0.00011 2.02213 A34 2.12275 -0.00003 0.00000 -0.00025 -0.00025 2.12251 A35 2.10393 0.00000 0.00000 0.00009 0.00009 2.10401 A36 2.12909 0.00000 0.00000 -0.00012 -0.00012 2.12897 A37 2.05017 0.00000 0.00000 0.00003 0.00003 2.05020 A38 2.10314 -0.00003 0.00000 0.00011 0.00011 2.10325 A39 2.12955 0.00004 0.00000 -0.00015 -0.00015 2.12940 A40 2.05050 -0.00001 0.00000 0.00003 0.00004 2.05053 A41 2.21814 -0.00089 0.00000 -0.00740 -0.00740 2.21074 D1 0.00039 -0.00001 0.00000 0.00349 0.00349 0.00388 D2 -3.13952 -0.00001 0.00000 0.00525 0.00525 -3.13427 D3 0.89426 0.00001 0.00000 -0.00098 -0.00098 0.89328 D4 -0.00285 0.00008 0.00000 -0.00284 -0.00284 -0.00569 D5 3.13471 0.00007 0.00000 -0.00118 -0.00118 3.13353 D6 3.13663 0.00008 0.00000 -0.00506 -0.00506 3.13157 D7 -0.00900 0.00007 0.00000 -0.00340 -0.00340 -0.01240 D8 -2.22727 -0.00012 0.00000 0.00428 0.00428 -2.22299 D9 0.91028 -0.00013 0.00000 0.00594 0.00594 0.91622 D10 -2.08510 -0.00014 0.00000 -0.00866 -0.00867 -2.09376 D11 -0.70223 -0.00030 0.00000 -0.00690 -0.00690 -0.70913 D12 1.83368 -0.00015 0.00000 -0.01257 -0.01257 1.82111 D13 0.00195 -0.00005 0.00000 -0.00287 -0.00287 -0.00092 D14 -3.13676 -0.00006 0.00000 -0.00423 -0.00423 -3.14099 D15 -0.00382 0.00010 0.00000 0.00111 0.00111 -0.00271 D16 3.14014 0.00001 0.00000 -0.00021 -0.00021 3.13993 D17 3.13417 0.00011 0.00000 0.00281 0.00281 3.13698 D18 -0.00505 0.00002 0.00000 0.00149 0.00149 -0.00357 D19 0.00395 -0.00010 0.00000 0.00103 0.00103 0.00498 D20 -3.13317 -0.00010 0.00000 -0.00081 -0.00081 -3.13398 D21 -3.14028 0.00000 0.00000 0.00250 0.00250 -3.13778 D22 0.00578 0.00001 0.00000 0.00066 0.00066 0.00644 D23 -0.32133 -0.00002 0.00000 0.00126 0.00126 -0.32006 D24 1.80400 0.00001 0.00000 0.00370 0.00370 1.80769 D25 -2.46028 -0.00006 0.00000 0.00029 0.00029 -2.45999 D26 2.85544 0.00001 0.00000 0.00153 0.00153 2.85697 D27 -1.30242 0.00004 0.00000 0.00397 0.00397 -1.29846 D28 0.71649 -0.00003 0.00000 0.00056 0.00056 0.71704 D29 0.03221 -0.00002 0.00000 0.00293 0.00293 0.03514 D30 -3.11224 0.00002 0.00000 0.00242 0.00242 -3.10982 D31 3.13660 -0.00006 0.00000 0.00264 0.00264 3.13924 D32 -0.00785 -0.00001 0.00000 0.00213 0.00213 -0.00572 D33 0.44484 -0.00001 0.00000 -0.00423 -0.00423 0.44061 D34 2.58824 -0.00005 0.00000 -0.00339 -0.00339 2.58486 D35 -1.66672 -0.00007 0.00000 -0.00352 -0.00352 -1.67024 D36 -1.66540 0.00021 0.00000 -0.00562 -0.00562 -1.67102 D37 0.47801 0.00016 0.00000 -0.00478 -0.00478 0.47322 D38 2.50623 0.00015 0.00000 -0.00492 -0.00492 2.50131 D39 2.58921 0.00003 0.00000 -0.00349 -0.00349 2.58572 D40 -1.55057 -0.00001 0.00000 -0.00265 -0.00265 -1.55322 D41 0.47766 -0.00002 0.00000 -0.00279 -0.00279 0.47487 D42 -1.54929 -0.00004 0.00000 -0.01769 -0.01769 -1.56697 D43 0.63221 -0.00005 0.00000 -0.01603 -0.01603 0.61618 D44 2.68423 0.00006 0.00000 -0.01615 -0.01615 2.66808 D45 -0.32568 0.00004 0.00000 0.00332 0.00332 -0.32236 D46 2.86947 0.00000 0.00000 0.00423 0.00423 2.87370 D47 -2.46365 0.00002 0.00000 0.00260 0.00260 -2.46105 D48 0.73150 -0.00002 0.00000 0.00351 0.00351 0.73501 D49 1.80186 0.00005 0.00000 0.00288 0.00288 1.80474 D50 -1.28618 0.00001 0.00000 0.00380 0.00380 -1.28238 D51 0.03666 -0.00005 0.00000 0.00081 0.00081 0.03747 D52 -3.10382 -0.00004 0.00000 0.00001 0.00001 -3.10381 D53 3.12166 -0.00001 0.00000 -0.00015 -0.00015 3.12151 D54 -0.01882 0.00001 0.00000 -0.00095 -0.00095 -0.01977 D55 0.12584 0.00005 0.00000 -0.00416 -0.00416 0.12168 D56 -3.01302 0.00000 0.00000 -0.00367 -0.00367 -3.01669 D57 -3.01682 0.00003 0.00000 -0.00339 -0.00339 -3.02021 D58 0.12750 -0.00001 0.00000 -0.00291 -0.00291 0.12460 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.075995 0.001800 NO RMS Displacement 0.020368 0.001200 NO Predicted change in Energy=-2.576432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226912 -1.619594 0.813350 2 8 0 -4.509324 -1.854646 0.276289 3 6 0 -4.492455 -1.424376 -1.065050 4 6 0 -3.126405 -0.894616 -1.370310 5 6 0 -2.375759 -1.006145 -0.255041 6 1 0 -2.870435 -0.503153 -2.355214 7 1 0 -1.333504 -0.724045 -0.076641 8 8 0 -5.523608 -1.548663 -1.698906 9 8 0 -3.049390 -1.939729 1.973432 10 6 0 1.278808 1.937101 1.357861 11 6 0 0.274936 2.271273 0.318353 12 6 0 0.370194 1.431666 -0.945929 13 6 0 0.988617 0.096507 -0.755493 14 6 0 1.743506 -0.202139 0.314480 15 6 0 1.949188 0.773552 1.366600 16 1 0 -0.660078 1.308170 -1.377951 17 1 0 -0.746277 2.143621 0.775414 18 1 0 0.369384 3.356208 0.042435 19 1 0 1.418636 2.690290 2.148043 20 1 0 0.836163 -0.623998 -1.572947 21 1 0 2.227135 -1.183574 0.430850 22 1 0 2.670482 0.522260 2.158062 23 1 0 0.979635 1.983616 -1.715308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410059 0.000000 3 C 2.273344 1.408760 0.000000 4 C 2.303056 2.354870 1.496637 0.000000 5 C 1.497411 2.356770 2.304654 1.348974 0.000000 6 H 3.378360 3.381908 2.268066 1.090321 2.215498 7 H 2.275760 3.389492 3.383251 2.217469 1.094397 8 O 3.404596 2.241381 1.216757 2.506459 3.505427 9 O 1.216466 2.240299 3.402997 3.504112 2.508276 10 C 5.766115 7.003543 7.104751 5.904865 4.961856 11 C 5.258023 6.317763 6.188671 4.944043 4.253991 12 C 5.034324 6.008607 5.640613 4.221124 3.736376 13 C 4.814244 5.924435 5.696583 4.277117 3.575657 14 C 5.192601 6.467622 6.502628 5.199430 4.235461 15 C 5.729332 7.057520 7.227626 6.002925 4.949971 16 H 4.467911 5.249439 4.717184 3.306825 3.092013 17 H 4.507413 5.513238 5.491062 4.415883 3.692977 18 H 6.187589 7.142093 6.907820 5.682068 5.162793 19 H 6.475926 7.700690 7.886408 6.774050 5.816862 20 H 4.816036 5.788644 5.412276 3.976963 3.492758 21 H 5.484802 6.771567 6.888294 5.655799 4.657099 22 H 6.416778 7.793611 8.092312 6.932593 5.798590 23 H 6.088700 6.987660 6.479275 5.026212 4.725434 6 7 8 9 10 6 H 0.000000 7 H 2.757327 0.000000 8 O 2.926287 4.568229 0.000000 9 O 4.564313 2.936827 4.445306 0.000000 10 C 6.079307 3.995455 8.232085 5.843119 0.000000 11 C 4.973808 3.422723 7.230792 5.614532 1.483242 12 C 4.028807 2.881898 6.647272 5.619833 2.527546 13 C 4.220306 2.554680 6.782749 5.281930 2.817491 14 C 5.339132 3.145370 7.660143 5.361268 2.425064 15 C 6.221788 3.886104 8.404325 5.719784 1.342882 16 H 3.020200 2.505355 5.649639 5.243036 3.411670 17 H 4.617173 3.048662 6.525190 4.838732 2.117277 18 H 5.580306 4.422948 7.862403 6.592702 2.138051 19 H 6.990961 4.917436 8.997916 6.436678 1.100561 20 H 3.790173 2.637498 6.427873 5.422681 3.917243 21 H 5.848961 3.625860 8.046314 5.549149 3.390765 22 H 7.219619 4.751744 9.290212 6.229962 2.139825 23 H 4.627800 3.920111 7.400637 6.725510 3.088047 11 12 13 14 15 11 C 0.000000 12 C 1.520665 0.000000 13 C 2.528259 1.483699 0.000000 14 C 2.876540 2.478696 1.343090 0.000000 15 C 2.478933 2.876478 2.425771 1.449563 0.000000 16 H 2.163161 1.123990 2.138638 3.304931 3.824479 17 H 1.126088 2.171728 3.089369 3.451676 3.080928 18 H 1.123448 2.163498 3.412592 3.824141 3.304437 19 H 2.198042 3.500861 3.917033 3.440006 2.136826 20 H 3.503510 2.199098 1.100273 2.136262 3.439899 21 H 3.969850 3.490449 2.140081 1.100297 2.187059 22 H 3.490303 3.969018 3.390979 2.186969 1.099920 23 H 2.171434 1.126060 2.117193 3.079134 3.449992 16 17 18 19 20 16 H 0.000000 17 H 2.311360 0.000000 18 H 2.696618 1.803420 0.000000 19 H 4.320178 2.621031 2.444988 0.000000 20 H 2.451536 3.959624 4.320808 5.016926 0.000000 21 H 4.220965 4.475503 4.920542 4.313844 2.502625 22 H 4.920738 4.026756 4.219264 2.503512 4.312663 23 H 1.805186 3.034480 2.312158 3.951911 2.615435 21 22 23 21 H 0.000000 22 H 2.467729 0.000000 23 H 4.024095 4.471859 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.998340 -1.191816 0.042548 2 8 0 -3.318311 -0.731440 0.226936 3 6 0 -3.314125 0.661897 0.019096 4 6 0 -1.916017 1.082632 -0.309839 5 6 0 -1.133542 -0.016072 -0.292103 6 1 0 -1.663851 2.123530 -0.514149 7 1 0 -0.059217 -0.118428 -0.473906 8 8 0 -4.377141 1.242036 0.137146 9 8 0 -1.808816 -2.386047 0.175525 10 6 0 3.634224 -0.434724 1.016768 11 6 0 2.735700 0.705248 1.321929 12 6 0 2.265646 1.483845 0.103218 13 6 0 2.258715 0.707151 -1.160927 14 6 0 2.956429 -0.430552 -1.311646 15 6 0 3.721470 -0.977361 -0.208493 16 1 0 1.233686 1.882019 0.302895 17 1 0 1.841794 0.298312 1.872756 18 1 0 3.252909 1.410656 2.026933 19 1 0 4.204729 -0.835850 1.868153 20 1 0 1.687257 1.147558 -1.991636 21 1 0 2.973598 -0.981863 -2.263704 22 1 0 4.368789 -1.841445 -0.418643 23 1 0 2.933483 2.377642 -0.048876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5179630 0.3187313 0.2926183 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.2859509726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009199 0.000454 -0.000736 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948997436444E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9979 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 0.000266118 -0.000110339 0.000097524 2 8 -0.000058235 -0.000057348 0.000000852 3 6 -0.000018331 -0.000079463 -0.000007887 4 6 0.000035449 0.000181075 0.000007955 5 6 -0.000014613 -0.000023340 -0.000096748 6 1 -0.000059875 0.000062087 0.000003641 7 1 0.000002350 -0.000037911 -0.000038720 8 8 -0.000044003 -0.000039781 -0.000036468 9 8 -0.000012220 0.000167070 0.000020406 10 6 -0.000099491 -0.000101224 0.000082614 11 6 -0.000042166 0.000042917 -0.000214078 12 6 -0.000018478 0.000018994 0.000049926 13 6 0.000104930 0.000002118 0.000011772 14 6 -0.000259480 -0.000102729 0.000134116 15 6 0.000138016 0.000136996 -0.000082535 16 1 0.000136898 0.000002718 -0.000043180 17 1 -0.000036501 -0.000025636 0.000146064 18 1 0.000144592 -0.000013287 -0.000035894 19 1 -0.000069501 -0.000044566 0.000048202 20 1 -0.000031942 -0.000014142 0.000013017 21 1 -0.000023324 0.000007249 0.000004522 22 1 0.000030879 -0.000012944 -0.000030816 23 1 -0.000071072 0.000041488 -0.000034282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266118 RMS 0.000086190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806231 RMS 0.000104072 Search for a saddle point. Step number 58 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 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 --- -0.08211 0.00234 0.00674 0.00809 0.01354 Eigenvalues --- 0.01615 0.01982 0.02330 0.02833 0.03234 Eigenvalues --- 0.03475 0.03685 0.03937 0.04253 0.05072 Eigenvalues --- 0.05574 0.06411 0.07849 0.08941 0.09934 Eigenvalues --- 0.10227 0.11126 0.11504 0.12437 0.12643 Eigenvalues --- 0.13788 0.14857 0.15583 0.16092 0.17575 Eigenvalues --- 0.18872 0.21739 0.22944 0.26341 0.27428 Eigenvalues --- 0.29784 0.30509 0.32070 0.32984 0.34406 Eigenvalues --- 0.35182 0.35703 0.35999 0.36632 0.37005 Eigenvalues --- 0.37290 0.38231 0.39609 0.42514 0.44785 Eigenvalues --- 0.45455 0.47269 0.52347 0.54809 0.67590 Eigenvalues --- 0.75834 0.76859 0.80369 0.97739 1.18901 Eigenvalues --- 1.39611 4.66201 6.71659 Eigenvectors required to have negative eigenvalues: D11 D10 D6 D7 D29 1 -0.35134 -0.32952 0.30102 0.22630 -0.20434 D31 D12 D2 D55 D57 1 -0.19608 -0.17450 -0.17303 0.15262 0.13535 RFO step: Lambda0=4.863189914D-06 Lambda=-2.52850905D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971182 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 0.00008 0.00000 -0.00039 -0.00039 2.66423 R2 2.82970 0.00010 0.00000 -0.00018 -0.00017 2.82952 R3 2.29879 -0.00003 0.00000 -0.00003 -0.00003 2.29876 R4 8.51778 -0.00011 0.00000 -0.00526 -0.00526 8.51251 R5 2.66217 0.00000 0.00000 0.00039 0.00039 2.66256 R6 2.82823 0.00007 0.00000 -0.00008 -0.00008 2.82815 R7 2.29934 0.00006 0.00000 0.00000 0.00000 2.29934 R8 2.54919 0.00007 0.00000 0.00004 0.00004 2.54924 R9 2.06041 0.00000 0.00000 -0.00009 -0.00009 2.06032 R10 2.06811 -0.00001 0.00000 0.00022 0.00022 2.06833 R11 2.80292 0.00000 0.00000 -0.00017 -0.00017 2.80275 R12 2.53768 -0.00005 0.00000 0.00025 0.00025 2.53793 R13 2.07976 0.00000 0.00000 0.00003 0.00003 2.07979 R14 2.87364 -0.00004 0.00000 0.00035 0.00035 2.87399 R15 2.12800 -0.00002 0.00000 -0.00040 -0.00040 2.12760 R16 2.12301 0.00001 0.00000 0.00006 0.00006 2.12307 R17 2.80378 0.00004 0.00000 -0.00006 -0.00006 2.80372 R18 2.12403 -0.00011 0.00000 0.00009 0.00009 2.12413 R19 2.12795 0.00001 0.00000 -0.00007 -0.00007 2.12788 R20 2.53807 -0.00003 0.00000 -0.00008 -0.00008 2.53799 R21 2.07921 0.00000 0.00000 -0.00004 -0.00004 2.07918 R22 2.73928 -0.00002 0.00000 -0.00002 -0.00002 2.73925 R23 2.07926 -0.00002 0.00000 0.00005 0.00005 2.07932 R24 2.07855 0.00000 0.00000 -0.00004 -0.00004 2.07851 A1 1.88967 -0.00003 0.00000 0.00070 0.00070 1.89037 A2 2.03989 -0.00001 0.00000 -0.00011 -0.00011 2.03978 A3 2.26074 0.00011 0.00000 0.00150 0.00150 2.26224 A4 2.35362 0.00004 0.00000 -0.00060 -0.00060 2.35302 A5 0.84883 0.00005 0.00000 0.00129 0.00128 0.85011 A6 1.71877 -0.00010 0.00000 -0.00141 -0.00141 1.71735 A7 1.87638 0.00004 0.00000 -0.00055 -0.00055 1.87582 A8 1.88940 -0.00001 0.00000 0.00016 0.00016 1.88956 A9 2.04279 0.00000 0.00000 0.00014 0.00014 2.04292 A10 2.35099 0.00001 0.00000 -0.00030 -0.00030 2.35069 A11 1.88600 0.00001 0.00000 0.00008 0.00008 1.88608 A12 2.12423 -0.00005 0.00000 0.00034 0.00034 2.12457 A13 2.27295 0.00004 0.00000 -0.00043 -0.00043 2.27253 A14 1.88331 -0.00001 0.00000 -0.00040 -0.00040 1.88292 A15 2.13014 0.00003 0.00000 0.00033 0.00033 2.13047 A16 2.26973 -0.00002 0.00000 0.00006 0.00006 2.26980 A17 2.13844 -0.00002 0.00000 -0.00034 -0.00034 2.13810 A18 2.02082 0.00001 0.00000 0.00039 0.00039 2.02121 A19 2.12337 0.00001 0.00000 -0.00003 -0.00003 2.12333 A20 1.99971 0.00009 0.00000 -0.00011 -0.00011 1.99960 A21 1.87945 -0.00026 0.00000 0.00114 0.00114 1.88059 A22 1.91007 0.00000 0.00000 0.00069 0.00069 1.91076 A23 1.90887 0.00003 0.00000 -0.00088 -0.00088 1.90799 A24 1.90048 -0.00004 0.00000 -0.00050 -0.00050 1.89998 A25 1.86022 0.00019 0.00000 -0.00036 -0.00036 1.85986 A26 2.00012 -0.00011 0.00000 -0.00042 -0.00042 1.99970 A27 1.89949 0.00010 0.00000 -0.00018 -0.00018 1.89931 A28 1.90850 0.00000 0.00000 0.00022 0.00022 1.90872 A29 1.90977 -0.00006 0.00000 0.00007 0.00007 1.90984 A30 1.87884 0.00013 0.00000 0.00037 0.00037 1.87921 A31 1.86223 -0.00006 0.00000 -0.00002 -0.00002 1.86221 A32 2.13722 0.00004 0.00000 -0.00003 -0.00003 2.13719 A33 2.02213 -0.00002 0.00000 -0.00006 -0.00006 2.02207 A34 2.12251 -0.00002 0.00000 0.00006 0.00006 2.12257 A35 2.10401 0.00002 0.00000 0.00019 0.00019 2.10421 A36 2.12897 -0.00001 0.00000 -0.00011 -0.00011 2.12886 A37 2.05020 -0.00001 0.00000 -0.00009 -0.00009 2.05011 A38 2.10325 -0.00003 0.00000 -0.00016 -0.00016 2.10309 A39 2.12940 0.00005 0.00000 -0.00023 -0.00023 2.12917 A40 2.05053 -0.00002 0.00000 0.00038 0.00038 2.05091 A41 2.21074 -0.00081 0.00000 0.00198 0.00198 2.21272 D1 0.00388 -0.00004 0.00000 -0.00175 -0.00175 0.00213 D2 -3.13427 -0.00007 0.00000 -0.00065 -0.00065 -3.13492 D3 0.89328 -0.00003 0.00000 0.00013 0.00014 0.89341 D4 -0.00569 0.00011 0.00000 0.00056 0.00056 -0.00513 D5 3.13353 0.00005 0.00000 0.00047 0.00047 3.13400 D6 3.13157 0.00014 0.00000 -0.00082 -0.00082 3.13075 D7 -0.01240 0.00009 0.00000 -0.00091 -0.00091 -0.01331 D8 -2.22299 -0.00006 0.00000 -0.00055 -0.00055 -2.22355 D9 0.91622 -0.00012 0.00000 -0.00064 -0.00064 0.91558 D10 -2.09376 -0.00013 0.00000 0.00173 0.00173 -2.09203 D11 -0.70913 -0.00026 0.00000 0.00262 0.00262 -0.70651 D12 1.82111 -0.00011 0.00000 0.00220 0.00220 1.82332 D13 -0.00092 -0.00004 0.00000 0.00223 0.00223 0.00131 D14 -3.14099 0.00000 0.00000 0.00305 0.00305 -3.13794 D15 -0.00271 0.00010 0.00000 -0.00191 -0.00191 -0.00463 D16 3.13993 0.00005 0.00000 -0.00155 -0.00155 3.13838 D17 3.13698 0.00006 0.00000 -0.00294 -0.00294 3.13404 D18 -0.00357 0.00000 0.00000 -0.00258 -0.00258 -0.00614 D19 0.00498 -0.00012 0.00000 0.00080 0.00080 0.00578 D20 -3.13398 -0.00006 0.00000 0.00090 0.00090 -3.13308 D21 -3.13778 -0.00007 0.00000 0.00039 0.00039 -3.13739 D22 0.00644 0.00000 0.00000 0.00049 0.00049 0.00693 D23 -0.32006 0.00001 0.00000 -0.00339 -0.00339 -0.32346 D24 1.80769 -0.00009 0.00000 -0.00375 -0.00375 1.80394 D25 -2.45999 0.00000 0.00000 -0.00319 -0.00319 -2.46318 D26 2.85697 0.00004 0.00000 -0.00387 -0.00387 2.85311 D27 -1.29846 -0.00006 0.00000 -0.00422 -0.00422 -1.30268 D28 0.71704 0.00003 0.00000 -0.00366 -0.00366 0.71338 D29 0.03514 -0.00009 0.00000 0.00228 0.00228 0.03742 D30 -3.10982 -0.00001 0.00000 0.00140 0.00140 -3.10842 D31 3.13924 -0.00012 0.00000 0.00279 0.00279 -3.14116 D32 -0.00572 -0.00004 0.00000 0.00191 0.00191 -0.00381 D33 0.44061 0.00000 0.00000 0.00230 0.00230 0.44291 D34 2.58486 -0.00007 0.00000 0.00196 0.00196 2.58681 D35 -1.67024 -0.00009 0.00000 0.00195 0.00195 -1.66829 D36 -1.67102 0.00025 0.00000 0.00155 0.00155 -1.66947 D37 0.47322 0.00018 0.00000 0.00121 0.00121 0.47443 D38 2.50131 0.00016 0.00000 0.00120 0.00120 2.50251 D39 2.58572 0.00003 0.00000 0.00274 0.00274 2.58847 D40 -1.55322 -0.00004 0.00000 0.00240 0.00240 -1.55082 D41 0.47487 -0.00006 0.00000 0.00239 0.00239 0.47726 D42 -1.56697 0.00003 0.00000 0.00921 0.00921 -1.55776 D43 0.61618 -0.00001 0.00000 0.00926 0.00926 0.62545 D44 2.66808 0.00006 0.00000 0.00802 0.00802 2.67610 D45 -0.32236 0.00003 0.00000 -0.00026 -0.00026 -0.32262 D46 2.87370 -0.00002 0.00000 0.00046 0.00047 2.87416 D47 -2.46105 0.00002 0.00000 0.00022 0.00022 -2.46083 D48 0.73501 -0.00003 0.00000 0.00095 0.00095 0.73596 D49 1.80474 0.00005 0.00000 0.00001 0.00001 1.80476 D50 -1.28238 0.00000 0.00000 0.00074 0.00074 -1.28164 D51 0.03747 -0.00007 0.00000 -0.00092 -0.00092 0.03654 D52 -3.10381 -0.00002 0.00000 0.00038 0.00038 -3.10343 D53 3.12151 -0.00001 0.00000 -0.00170 -0.00170 3.11981 D54 -0.01977 0.00003 0.00000 -0.00039 -0.00039 -0.02017 D55 0.12168 0.00010 0.00000 0.00000 0.00000 0.12168 D56 -3.01669 0.00003 0.00000 0.00084 0.00084 -3.01585 D57 -3.02021 0.00006 0.00000 -0.00125 -0.00125 -3.02146 D58 0.12460 -0.00001 0.00000 -0.00040 -0.00040 0.12420 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.031601 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy= 1.167370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227981 -1.612719 0.819944 2 8 0 -4.507775 -1.852078 0.279099 3 6 0 -4.484925 -1.429765 -1.064892 4 6 0 -3.116994 -0.903801 -1.368067 5 6 0 -2.371401 -1.007413 -0.248625 6 1 0 -2.855936 -0.519875 -2.354550 7 1 0 -1.329770 -0.724284 -0.067498 8 8 0 -5.513913 -1.555435 -1.701985 9 8 0 -3.055361 -1.924974 1.982891 10 6 0 1.277019 1.932874 1.358689 11 6 0 0.275498 2.274113 0.319340 12 6 0 0.370715 1.439821 -0.948682 13 6 0 0.982994 0.101329 -0.762086 14 6 0 1.733696 -0.204832 0.308655 15 6 0 1.941695 0.765888 1.364893 16 1 0 -0.659037 1.322498 -1.383780 17 1 0 -0.747021 2.146844 0.773054 18 1 0 0.372482 3.359960 0.047795 19 1 0 1.420534 2.683592 2.150580 20 1 0 0.830297 -0.614873 -1.583242 21 1 0 2.213150 -1.188694 0.422047 22 1 0 2.660302 0.508756 2.156893 23 1 0 0.984269 1.992655 -1.714094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409851 0.000000 3 C 2.272881 1.408965 0.000000 4 C 2.302667 2.355134 1.496593 0.000000 5 C 1.497318 2.357126 2.304703 1.348998 0.000000 6 H 3.377889 3.382224 2.268198 1.090274 2.215262 7 H 2.275977 3.389950 3.383416 2.217628 1.094515 8 O 3.404246 2.241652 1.216757 2.506263 3.505419 9 O 1.216449 2.240029 3.402627 3.503644 2.507864 10 C 5.758167 6.996800 7.097963 5.898243 4.953758 11 C 5.256656 6.317181 6.188412 4.945248 4.254066 12 C 5.039509 6.011963 5.641389 4.222861 3.741422 13 C 4.813843 5.920169 5.686306 4.264668 3.570002 14 C 5.182836 6.455249 6.485240 5.179685 4.219777 15 C 5.716668 7.044740 7.212919 5.987258 4.934657 16 H 4.480108 5.258885 4.723776 3.316354 3.106325 17 H 4.504628 5.511681 5.490183 4.416741 3.692123 18 H 6.187655 7.143930 6.911870 5.688652 5.166305 19 H 6.468197 7.695426 7.882475 6.770482 5.810204 20 H 4.820852 5.787400 5.402251 3.963695 3.490868 21 H 5.472113 6.755098 6.865371 5.629929 4.636893 22 H 6.399997 7.776951 8.074158 6.913596 5.779561 23 H 6.096156 6.994093 6.484328 5.032846 4.733765 6 7 8 9 10 6 H 0.000000 7 H 2.757095 0.000000 8 O 2.926272 4.568305 0.000000 9 O 4.563712 2.936565 4.445149 0.000000 10 C 6.073338 3.986207 8.225131 5.834563 0.000000 11 C 4.976137 3.422999 7.229694 5.611983 1.483150 12 C 4.028418 2.889894 6.645891 5.626185 2.527539 13 C 4.202287 2.552052 6.770382 5.286692 2.817570 14 C 5.315697 3.129879 7.641638 5.356959 2.425059 15 C 6.205216 3.869734 8.389301 5.709048 1.343015 16 H 3.027061 2.524242 5.652749 5.255751 3.412039 17 H 4.619612 3.047869 6.523492 4.834443 2.117898 18 H 5.589907 4.426286 7.865906 6.589782 2.138505 19 H 6.989034 4.908937 8.994341 6.426557 1.100575 20 H 3.767261 2.641087 6.414652 5.434336 3.917338 21 H 5.818285 3.606607 8.022065 5.543965 3.390844 22 H 7.200005 4.731699 9.271980 6.214669 2.139793 23 H 4.633591 3.930371 7.403746 6.733062 3.087276 11 12 13 14 15 11 C 0.000000 12 C 1.520852 0.000000 13 C 2.528048 1.483666 0.000000 14 C 2.876043 2.478608 1.343047 0.000000 15 C 2.478737 2.876594 2.425858 1.449551 0.000000 16 H 2.163226 1.124039 2.138697 3.304882 3.824765 17 H 1.125877 2.171081 3.087676 3.449638 3.080018 18 H 1.123479 2.163308 3.412815 3.824747 3.305508 19 H 2.198231 3.500645 3.917033 3.440022 2.136937 20 H 3.503407 2.199011 1.100253 2.136244 3.439942 21 H 3.969393 3.490352 2.140003 1.100326 2.187015 22 H 3.490040 3.969092 3.391135 2.187187 1.099898 23 H 2.171735 1.126024 2.117412 3.079303 3.449896 16 17 18 19 20 16 H 0.000000 17 H 2.310676 0.000000 18 H 2.695309 1.803036 0.000000 19 H 4.320752 2.623733 2.444911 0.000000 20 H 2.451797 3.958175 4.320784 5.016939 0.000000 21 H 4.220966 4.473436 4.921216 4.314008 2.502546 22 H 4.921032 4.025940 4.220400 2.503393 4.312779 23 H 1.805180 3.034312 2.312588 3.950118 2.615346 21 22 23 21 H 0.000000 22 H 2.467989 0.000000 23 H 4.024205 4.471642 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.997117 -1.192386 0.041254 2 8 0 -3.316552 -0.730672 0.224530 3 6 0 -3.309456 0.663218 0.019095 4 6 0 -1.910762 1.081689 -0.310036 5 6 0 -1.129952 -0.018230 -0.292432 6 1 0 -1.656543 2.122085 -0.514106 7 1 0 -0.055568 -0.122200 -0.473683 8 8 0 -4.370881 1.245739 0.139692 9 8 0 -1.809367 -2.387014 0.173015 10 6 0 3.630610 -0.449986 1.007701 11 6 0 2.738820 0.690917 1.328304 12 6 0 2.270614 1.486599 0.119725 13 6 0 2.254474 0.723741 -1.152695 14 6 0 2.943870 -0.416974 -1.317855 15 6 0 3.709482 -0.980506 -0.223565 16 1 0 1.241963 1.889498 0.327121 17 1 0 1.843319 0.283348 1.875629 18 1 0 3.260606 1.385632 2.040565 19 1 0 4.203645 -0.862199 1.852081 20 1 0 1.684108 1.177429 -1.976957 21 1 0 2.954567 -0.957804 -2.276033 22 1 0 4.350792 -1.846195 -0.445108 23 1 0 2.944012 2.377495 -0.024390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5153142 0.3195189 0.2932153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.3771962269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003445 -0.000255 0.000409 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948959026189E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9979 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 0.000453763 -0.000270532 0.000275427 2 8 -0.000091040 0.000122290 -0.000279759 3 6 -0.000102774 -0.000105517 -0.000014638 4 6 0.000095864 0.000233664 0.000045112 5 6 -0.000064809 0.000024010 -0.000171010 6 1 -0.000092841 0.000065681 -0.000042123 7 1 -0.000068614 -0.000065613 -0.000059927 8 8 -0.000035040 -0.000098286 -0.000004550 9 8 -0.000005765 0.000161866 0.000193026 10 6 -0.000042317 -0.000218839 0.000108903 11 6 -0.000017172 0.000101540 -0.000550794 12 6 -0.000080317 0.000042494 0.000139613 13 6 0.000119681 0.000044967 -0.000065161 14 6 -0.000175866 -0.000174595 0.000205565 15 6 0.000054516 0.000318588 -0.000100785 16 1 0.000180770 -0.000001430 -0.000026863 17 1 -0.000097498 -0.000048130 0.000314197 18 1 0.000192714 -0.000017981 0.000016568 19 1 -0.000127254 -0.000079330 0.000060235 20 1 -0.000052200 -0.000041309 0.000017688 21 1 -0.000044905 0.000007554 0.000016875 22 1 0.000054008 -0.000034347 -0.000052795 23 1 -0.000052904 0.000033253 -0.000024806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550794 RMS 0.000149801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000782406 RMS 0.000122563 Search for a saddle point. Step number 59 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 56 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 --- -0.06411 0.00291 0.00697 0.00976 0.01377 Eigenvalues --- 0.01667 0.02090 0.02311 0.02867 0.03309 Eigenvalues --- 0.03481 0.03675 0.03923 0.04275 0.05071 Eigenvalues --- 0.05600 0.06417 0.07863 0.08910 0.09923 Eigenvalues --- 0.10256 0.11111 0.11505 0.12429 0.12656 Eigenvalues --- 0.13709 0.14854 0.15573 0.15997 0.17504 Eigenvalues --- 0.18853 0.21696 0.22933 0.26152 0.27382 Eigenvalues --- 0.29806 0.30545 0.32071 0.32985 0.34407 Eigenvalues --- 0.35182 0.35702 0.36006 0.36633 0.37005 Eigenvalues --- 0.37289 0.38265 0.39614 0.42484 0.44776 Eigenvalues --- 0.45452 0.47255 0.52341 0.54796 0.67595 Eigenvalues --- 0.75863 0.76842 0.80357 0.97693 1.18901 Eigenvalues --- 1.39602 4.66523 6.71857 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D44 D6 1 0.43332 0.37812 0.29082 -0.24158 -0.23343 R4 D8 D42 D7 A3 1 0.23301 -0.20297 -0.17092 -0.15675 0.14918 RFO step: Lambda0=8.392238975D-06 Lambda=-1.78249588D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02154778 RMS(Int)= 0.00009591 Iteration 2 RMS(Cart)= 0.00019066 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66423 0.00022 0.00000 0.00043 0.00043 2.66466 R2 2.82952 0.00018 0.00000 0.00012 0.00012 2.82965 R3 2.29876 0.00014 0.00000 -0.00008 -0.00008 2.29868 R4 8.51251 -0.00011 0.00000 0.01367 0.01367 8.52618 R5 2.66256 -0.00010 0.00000 -0.00047 -0.00047 2.66209 R6 2.82815 0.00008 0.00000 0.00026 0.00026 2.82841 R7 2.29934 0.00004 0.00000 0.00001 0.00001 2.29935 R8 2.54924 0.00013 0.00000 -0.00003 -0.00003 2.54920 R9 2.06032 0.00004 0.00000 0.00008 0.00008 2.06040 R10 2.06833 -0.00009 0.00000 -0.00025 -0.00025 2.06808 R11 2.80275 0.00001 0.00000 0.00028 0.00028 2.80302 R12 2.53793 -0.00018 0.00000 -0.00026 -0.00027 2.53766 R13 2.07979 -0.00003 0.00000 0.00000 0.00000 2.07979 R14 2.87399 -0.00010 0.00000 -0.00033 -0.00033 2.87366 R15 2.12760 0.00011 0.00000 0.00030 0.00030 2.12790 R16 2.12307 0.00000 0.00000 -0.00007 -0.00007 2.12300 R17 2.80372 0.00007 0.00000 -0.00001 -0.00001 2.80371 R18 2.12413 -0.00016 0.00000 -0.00004 -0.00004 2.12409 R19 2.12788 0.00000 0.00000 0.00010 0.00010 2.12797 R20 2.53799 0.00003 0.00000 0.00003 0.00003 2.53802 R21 2.07918 0.00002 0.00000 0.00003 0.00003 2.07920 R22 2.73925 -0.00003 0.00000 -0.00002 -0.00002 2.73924 R23 2.07932 -0.00002 0.00000 -0.00005 -0.00005 2.07926 R24 2.07851 0.00001 0.00000 0.00005 0.00005 2.07856 A1 1.89037 -0.00021 0.00000 -0.00063 -0.00063 1.88975 A2 2.03978 0.00007 0.00000 0.00012 0.00012 2.03990 A3 2.26224 0.00003 0.00000 -0.00089 -0.00090 2.26135 A4 2.35302 0.00014 0.00000 0.00052 0.00052 2.35353 A5 0.85011 0.00012 0.00000 -0.00248 -0.00248 0.84763 A6 1.71735 -0.00010 0.00000 0.00140 0.00141 1.71876 A7 1.87582 0.00019 0.00000 0.00055 0.00055 1.87637 A8 1.88956 -0.00006 0.00000 -0.00020 -0.00020 1.88937 A9 2.04292 -0.00003 0.00000 0.00002 0.00002 2.04294 A10 2.35069 0.00009 0.00000 0.00018 0.00018 2.35088 A11 1.88608 0.00002 0.00000 -0.00006 -0.00006 1.88602 A12 2.12457 -0.00010 0.00000 -0.00034 -0.00034 2.12424 A13 2.27253 0.00008 0.00000 0.00039 0.00039 2.27292 A14 1.88292 0.00005 0.00000 0.00034 0.00034 1.88326 A15 2.13047 0.00000 0.00000 -0.00042 -0.00042 2.13005 A16 2.26980 -0.00006 0.00000 0.00008 0.00008 2.26988 A17 2.13810 0.00002 0.00000 0.00065 0.00065 2.13874 A18 2.02121 -0.00002 0.00000 -0.00078 -0.00078 2.02043 A19 2.12333 0.00000 0.00000 0.00010 0.00010 2.12344 A20 1.99960 0.00007 0.00000 0.00030 0.00029 1.99989 A21 1.88059 -0.00034 0.00000 -0.00189 -0.00188 1.87871 A22 1.91076 -0.00002 0.00000 -0.00113 -0.00113 1.90963 A23 1.90799 0.00011 0.00000 0.00124 0.00124 1.90923 A24 1.89998 0.00000 0.00000 0.00022 0.00022 1.90020 A25 1.85986 0.00020 0.00000 0.00135 0.00135 1.86121 A26 1.99970 -0.00010 0.00000 0.00076 0.00076 2.00045 A27 1.89931 0.00010 0.00000 0.00015 0.00015 1.89946 A28 1.90872 0.00000 0.00000 -0.00058 -0.00058 1.90814 A29 1.90984 -0.00006 0.00000 -0.00005 -0.00004 1.90979 A30 1.87921 0.00012 0.00000 -0.00036 -0.00036 1.87885 A31 1.86221 -0.00006 0.00000 0.00003 0.00003 1.86224 A32 2.13719 0.00003 0.00000 -0.00018 -0.00018 2.13701 A33 2.02207 0.00000 0.00000 0.00013 0.00013 2.02220 A34 2.12257 -0.00002 0.00000 0.00013 0.00013 2.12269 A35 2.10421 -0.00002 0.00000 -0.00013 -0.00013 2.10408 A36 2.12886 0.00001 0.00000 0.00008 0.00008 2.12894 A37 2.05011 0.00001 0.00000 0.00005 0.00005 2.05016 A38 2.10309 0.00000 0.00000 0.00022 0.00021 2.10330 A39 2.12917 0.00007 0.00000 0.00016 0.00017 2.12934 A40 2.05091 -0.00006 0.00000 -0.00037 -0.00037 2.05054 A41 2.21272 -0.00078 0.00000 -0.00393 -0.00393 2.20878 D1 0.00213 -0.00001 0.00000 0.00250 0.00250 0.00463 D2 -3.13492 -0.00007 0.00000 0.00054 0.00054 -3.13438 D3 0.89341 -0.00002 0.00000 -0.00106 -0.00106 0.89236 D4 -0.00513 0.00009 0.00000 -0.00054 -0.00054 -0.00566 D5 3.13400 0.00004 0.00000 -0.00074 -0.00074 3.13327 D6 3.13075 0.00017 0.00000 0.00193 0.00193 3.13267 D7 -0.01331 0.00012 0.00000 0.00173 0.00173 -0.01158 D8 -2.22355 -0.00009 0.00000 -0.00048 -0.00048 -2.22403 D9 0.91558 -0.00014 0.00000 -0.00068 -0.00068 0.91490 D10 -2.09203 -0.00010 0.00000 -0.00098 -0.00098 -2.09301 D11 -0.70651 -0.00035 0.00000 -0.00359 -0.00358 -0.71010 D12 1.82332 -0.00011 0.00000 -0.00211 -0.00211 1.82121 D13 0.00131 -0.00007 0.00000 -0.00342 -0.00342 -0.00211 D14 -3.13794 -0.00004 0.00000 -0.00485 -0.00485 3.14039 D15 -0.00463 0.00013 0.00000 0.00315 0.00315 -0.00148 D16 3.13838 0.00006 0.00000 0.00308 0.00308 3.14146 D17 3.13404 0.00009 0.00000 0.00493 0.00493 3.13897 D18 -0.00614 0.00002 0.00000 0.00486 0.00486 -0.00128 D19 0.00578 -0.00013 0.00000 -0.00154 -0.00154 0.00424 D20 -3.13308 -0.00008 0.00000 -0.00132 -0.00132 -3.13441 D21 -3.13739 -0.00005 0.00000 -0.00147 -0.00147 -3.13886 D22 0.00693 0.00000 0.00000 -0.00125 -0.00125 0.00569 D23 -0.32346 0.00003 0.00000 0.00838 0.00838 -0.31508 D24 1.80394 -0.00004 0.00000 0.00878 0.00878 1.81272 D25 -2.46318 0.00000 0.00000 0.00876 0.00876 -2.45443 D26 2.85311 0.00006 0.00000 0.00932 0.00932 2.86243 D27 -1.30268 0.00000 0.00000 0.00972 0.00972 -1.29296 D28 0.71338 0.00003 0.00000 0.00970 0.00970 0.72308 D29 0.03742 -0.00010 0.00000 -0.00662 -0.00662 0.03081 D30 -3.10842 -0.00002 0.00000 -0.00444 -0.00444 -3.11286 D31 -3.14116 -0.00014 0.00000 -0.00763 -0.00763 3.13440 D32 -0.00381 -0.00006 0.00000 -0.00545 -0.00545 -0.00926 D33 0.44291 -0.00002 0.00000 -0.00433 -0.00433 0.43859 D34 2.58681 -0.00009 0.00000 -0.00374 -0.00374 2.58307 D35 -1.66829 -0.00010 0.00000 -0.00394 -0.00394 -1.67223 D36 -1.66947 0.00030 0.00000 -0.00301 -0.00301 -1.67248 D37 0.47443 0.00022 0.00000 -0.00243 -0.00243 0.47200 D38 2.50251 0.00021 0.00000 -0.00263 -0.00263 2.49989 D39 2.58847 0.00000 0.00000 -0.00543 -0.00543 2.58304 D40 -1.55082 -0.00007 0.00000 -0.00484 -0.00485 -1.55566 D41 0.47726 -0.00008 0.00000 -0.00505 -0.00505 0.47222 D42 -1.55776 -0.00001 0.00000 -0.02189 -0.02188 -1.57965 D43 0.62545 -0.00007 0.00000 -0.02196 -0.02196 0.60348 D44 2.67610 0.00009 0.00000 -0.02032 -0.02032 2.65578 D45 -0.32262 0.00004 0.00000 -0.00114 -0.00114 -0.32376 D46 2.87416 -0.00003 0.00000 -0.00278 -0.00278 2.87138 D47 -2.46083 0.00002 0.00000 -0.00184 -0.00184 -2.46267 D48 0.73596 -0.00005 0.00000 -0.00348 -0.00348 0.73247 D49 1.80476 0.00006 0.00000 -0.00165 -0.00165 1.80311 D50 -1.28164 -0.00001 0.00000 -0.00330 -0.00330 -1.28494 D51 0.03654 -0.00007 0.00000 0.00319 0.00319 0.03973 D52 -3.10343 -0.00004 0.00000 -0.00031 -0.00031 -3.10374 D53 3.11981 0.00000 0.00000 0.00493 0.00493 3.12474 D54 -0.02017 0.00003 0.00000 0.00143 0.00143 -0.01873 D55 0.12168 0.00011 0.00000 0.00059 0.00059 0.12227 D56 -3.01585 0.00003 0.00000 -0.00150 -0.00150 -3.01735 D57 -3.02146 0.00008 0.00000 0.00393 0.00393 -3.01753 D58 0.12420 0.00000 0.00000 0.00185 0.00185 0.12604 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.065195 0.001800 NO RMS Displacement 0.021565 0.001200 NO Predicted change in Energy=-4.738327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227973 -1.626854 0.804600 2 8 0 -4.512574 -1.859047 0.271486 3 6 0 -4.501769 -1.419595 -1.066887 4 6 0 -3.137766 -0.885318 -1.373874 5 6 0 -2.382066 -1.004591 -0.262822 6 1 0 -2.886752 -0.485375 -2.356638 7 1 0 -1.339375 -0.722718 -0.086701 8 8 0 -5.534940 -1.541893 -1.697851 9 8 0 -3.045261 -1.954692 1.961661 10 6 0 1.283004 1.942693 1.357089 11 6 0 0.274971 2.267999 0.318719 12 6 0 0.368777 1.421733 -0.941240 13 6 0 0.994134 0.090480 -0.746446 14 6 0 1.756288 -0.198252 0.321059 15 6 0 1.961179 0.783692 1.367472 16 1 0 -0.662740 1.291265 -1.368291 17 1 0 -0.744072 2.139648 0.780280 18 1 0 0.366061 3.351550 0.036328 19 1 0 1.418778 2.698590 2.145411 20 1 0 0.839548 -0.635852 -1.558317 21 1 0 2.245029 -1.176771 0.440611 22 1 0 2.687591 0.540433 2.156765 23 1 0 0.972463 1.972462 -1.716035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410080 0.000000 3 C 2.273319 1.408715 0.000000 4 C 2.302990 2.354879 1.496729 0.000000 5 C 1.497384 2.356829 2.304754 1.348980 0.000000 6 H 3.378288 3.381909 2.268150 1.090315 2.215482 7 H 2.275671 3.389503 3.383362 2.217535 1.094383 8 O 3.404641 2.241452 1.216763 2.506491 3.505512 9 O 1.216409 2.240278 3.402918 3.503985 2.508155 10 C 5.778912 7.015731 7.116477 5.915997 4.974267 11 C 5.260853 6.321022 6.191567 4.945205 4.255335 12 C 5.027768 6.005149 5.640138 4.219657 3.730206 13 C 4.814682 5.929643 5.708587 4.291671 3.582150 14 C 5.207454 6.485316 6.525439 5.224617 4.256416 15 C 5.749335 7.077763 7.249157 6.024933 4.971880 16 H 4.451662 5.237801 4.709326 3.295952 3.073939 17 H 4.511861 5.518155 5.495501 4.418209 3.695582 18 H 6.188039 7.141897 6.904830 5.675960 5.159230 19 H 6.488415 7.711328 7.895010 6.781730 5.827482 20 H 4.807306 5.787019 5.420833 3.989396 3.491858 21 H 5.503527 6.794064 6.917427 5.687863 4.683425 22 H 6.443553 7.820112 8.119147 6.959380 5.826056 23 H 6.078843 6.979708 6.472609 5.017765 4.714609 6 7 8 9 10 6 H 0.000000 7 H 2.757411 0.000000 8 O 2.926283 4.568327 0.000000 9 O 4.564178 2.936596 4.445327 0.000000 10 C 6.088854 4.008219 8.243747 5.855681 0.000000 11 C 4.973439 3.422699 7.234424 5.617323 1.483296 12 C 4.029750 2.871706 6.649016 5.610948 2.527751 13 C 4.240943 2.557698 6.796957 5.275726 2.817623 14 C 5.367525 3.166144 7.683969 5.369500 2.425077 15 C 6.243553 3.908651 8.425933 5.737268 1.342874 16 H 3.013222 2.481217 5.645682 5.225058 3.411448 17 H 4.617584 3.049456 6.530490 4.843011 2.116728 18 H 5.570374 4.418519 7.859705 6.595470 2.137773 19 H 6.995975 4.929004 9.005918 6.450925 1.100575 20 H 3.813826 2.630761 6.440068 5.405676 3.917287 21 H 5.885389 3.651325 8.076772 5.559310 3.390645 22 H 7.245439 4.779660 9.316875 6.255342 2.139785 23 H 4.620051 3.906830 7.395763 6.714916 3.088918 11 12 13 14 15 11 C 0.000000 12 C 1.520677 0.000000 13 C 2.528509 1.483661 0.000000 14 C 2.876925 2.478495 1.343061 0.000000 15 C 2.479183 2.876281 2.425772 1.449543 0.000000 16 H 2.163172 1.124021 2.138646 3.305188 3.824524 17 H 1.126038 2.171973 3.090524 3.453760 3.082498 18 H 1.123443 2.163293 3.412006 3.822944 3.303065 19 H 2.197842 3.501468 3.917320 3.440038 2.136872 20 H 3.503478 2.199106 1.100268 2.136343 3.439971 21 H 3.970192 3.490280 2.140040 1.100299 2.187020 22 H 3.490506 3.968781 3.391002 2.186961 1.099924 23 H 2.171188 1.126076 2.117174 3.078333 3.449456 16 17 18 19 20 16 H 0.000000 17 H 2.311434 0.000000 18 H 2.697436 1.804042 0.000000 19 H 4.319651 2.617999 2.445977 0.000000 20 H 2.450869 3.959834 4.320469 5.017131 0.000000 21 H 4.221191 4.477581 4.919314 4.313635 2.502736 22 H 4.920822 4.028462 4.217598 2.503528 4.312858 23 H 1.805227 3.034145 2.310927 3.954393 2.616456 21 22 23 21 H 0.000000 22 H 2.467759 0.000000 23 H 4.023458 4.471124 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.000970 -1.190809 0.044485 2 8 0 -3.321923 -0.733054 0.228521 3 6 0 -3.320843 0.659933 0.018608 4 6 0 -1.923327 1.083461 -0.309675 5 6 0 -1.138570 -0.013607 -0.291102 6 1 0 -1.673132 2.124838 -0.513936 7 1 0 -0.064015 -0.113989 -0.472566 8 8 0 -4.385382 1.237796 0.134126 9 8 0 -1.808761 -2.384347 0.179300 10 6 0 3.641173 -0.417018 1.025960 11 6 0 2.733182 0.719713 1.315031 12 6 0 2.259076 1.479162 0.085835 13 6 0 2.262747 0.687763 -1.169125 14 6 0 2.972837 -0.444099 -1.305047 15 6 0 3.739245 -0.971180 -0.193301 16 1 0 1.222931 1.870097 0.278174 17 1 0 1.841891 0.312094 1.869476 18 1 0 3.244221 1.438108 2.011359 19 1 0 4.209099 -0.805945 1.884716 20 1 0 1.687495 1.111848 -2.005681 21 1 0 2.997810 -1.006364 -2.250506 22 1 0 4.395845 -1.831038 -0.391677 23 1 0 2.919084 2.377264 -0.074942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5221852 0.3175508 0.2917374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.1563178871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007159 0.000522 -0.000952 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948997556188E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9979 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 0.000227836 -0.000019357 0.000052002 2 8 -0.000043896 -0.000100329 -0.000013239 3 6 0.000034894 -0.000068673 -0.000052304 4 6 0.000014879 0.000180664 0.000019393 5 6 -0.000045320 -0.000017727 -0.000127546 6 1 -0.000054062 0.000040049 -0.000009680 7 1 -0.000007421 -0.000054377 -0.000027774 8 8 -0.000034073 -0.000010541 -0.000003426 9 8 0.000008108 0.000101072 0.000126501 10 6 -0.000075147 -0.000091781 0.000043829 11 6 0.000024085 -0.000085193 -0.000100136 12 6 -0.000053242 0.000070917 0.000029592 13 6 0.000066604 0.000009765 0.000029943 14 6 -0.000263433 -0.000138025 0.000141496 15 6 0.000119697 0.000153048 -0.000058810 16 1 0.000138785 0.000011633 -0.000054556 17 1 -0.000093015 0.000028279 0.000074516 18 1 0.000081743 -0.000003136 -0.000005352 19 1 0.000014951 -0.000013082 -0.000000637 20 1 0.000019173 0.000001315 -0.000004792 21 1 -0.000000364 0.000015443 -0.000006219 22 1 -0.000005641 -0.000034407 -0.000004859 23 1 -0.000075141 0.000024444 -0.000047941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263433 RMS 0.000077676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000795899 RMS 0.000097182 Search for a saddle point. Step number 60 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 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 --- -0.02173 0.00245 0.00652 0.00931 0.01240 Eigenvalues --- 0.01494 0.01688 0.02299 0.02687 0.03092 Eigenvalues --- 0.03464 0.03665 0.03910 0.04279 0.05022 Eigenvalues --- 0.05560 0.06421 0.07874 0.08873 0.09903 Eigenvalues --- 0.10206 0.11081 0.11504 0.12425 0.12535 Eigenvalues --- 0.13592 0.14842 0.15564 0.15961 0.17455 Eigenvalues --- 0.18853 0.21659 0.22909 0.26083 0.27358 Eigenvalues --- 0.29791 0.30535 0.32068 0.32985 0.34403 Eigenvalues --- 0.35182 0.35700 0.36003 0.36632 0.37004 Eigenvalues --- 0.37289 0.38229 0.39599 0.42483 0.44795 Eigenvalues --- 0.45456 0.47260 0.52334 0.54797 0.67596 Eigenvalues --- 0.75904 0.76830 0.80341 0.97669 1.18900 Eigenvalues --- 1.39601 4.66724 6.72150 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D6 D7 1 -0.43100 -0.42101 -0.28996 0.27191 0.21752 D44 D8 D2 R4 A3 1 0.17885 0.17044 -0.16559 -0.15547 -0.13942 RFO step: Lambda0=1.243688302D-05 Lambda=-3.33480222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00795420 RMS(Int)= 0.00002068 Iteration 2 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 0.00007 0.00000 -0.00054 -0.00054 2.66412 R2 2.82965 0.00010 0.00000 -0.00022 -0.00022 2.82942 R3 2.29868 0.00009 0.00000 -0.00022 -0.00022 2.29846 R4 8.52618 -0.00010 0.00000 0.00320 0.00320 8.52938 R5 2.66209 0.00002 0.00000 0.00081 0.00081 2.66290 R6 2.82841 0.00002 0.00000 0.00007 0.00007 2.82847 R7 2.29935 0.00003 0.00000 -0.00003 -0.00003 2.29932 R8 2.54920 0.00005 0.00000 -0.00014 -0.00014 2.54906 R9 2.06040 0.00001 0.00000 -0.00019 -0.00019 2.06021 R10 2.06808 -0.00003 0.00000 0.00025 0.00025 2.06833 R11 2.80302 0.00000 0.00000 -0.00024 -0.00024 2.80279 R12 2.53766 -0.00007 0.00000 0.00028 0.00028 2.53795 R13 2.07979 -0.00001 0.00000 0.00009 0.00009 2.07988 R14 2.87366 -0.00003 0.00000 0.00091 0.00091 2.87458 R15 2.12790 0.00000 0.00000 -0.00104 -0.00104 2.12686 R16 2.12300 0.00000 0.00000 0.00011 0.00011 2.12311 R17 2.80371 0.00004 0.00000 -0.00012 -0.00012 2.80359 R18 2.12409 -0.00011 0.00000 0.00062 0.00062 2.12471 R19 2.12797 0.00000 0.00000 -0.00014 -0.00014 2.12783 R20 2.53802 -0.00002 0.00000 -0.00026 -0.00026 2.53775 R21 2.07920 0.00000 0.00000 -0.00011 -0.00011 2.07909 R22 2.73924 -0.00001 0.00000 -0.00004 -0.00004 2.73919 R23 2.07926 -0.00001 0.00000 0.00014 0.00014 2.07940 R24 2.07856 0.00000 0.00000 -0.00001 -0.00001 2.07854 A1 1.88975 -0.00005 0.00000 0.00175 0.00175 1.89150 A2 2.03990 0.00000 0.00000 0.00038 0.00037 2.04027 A3 2.26135 0.00009 0.00000 0.00531 0.00531 2.26666 A4 2.35353 0.00005 0.00000 -0.00214 -0.00214 2.35140 A5 0.84763 0.00006 0.00000 0.00083 0.00083 0.84846 A6 1.71876 -0.00008 0.00000 -0.00318 -0.00319 1.71557 A7 1.87637 0.00003 0.00000 -0.00158 -0.00158 1.87479 A8 1.88937 0.00001 0.00000 0.00061 0.00061 1.88998 A9 2.04294 -0.00002 0.00000 0.00039 0.00039 2.04333 A10 2.35088 0.00001 0.00000 -0.00100 -0.00100 2.34988 A11 1.88602 -0.00001 0.00000 0.00015 0.00015 1.88617 A12 2.12424 -0.00004 0.00000 0.00111 0.00111 2.12535 A13 2.27292 0.00005 0.00000 -0.00126 -0.00126 2.27167 A14 1.88326 0.00002 0.00000 -0.00092 -0.00092 1.88233 A15 2.13005 0.00000 0.00000 0.00005 0.00005 2.13010 A16 2.26988 -0.00002 0.00000 0.00087 0.00087 2.27075 A17 2.13874 -0.00001 0.00000 -0.00029 -0.00029 2.13845 A18 2.02043 0.00003 0.00000 -0.00005 -0.00005 2.02038 A19 2.12344 -0.00001 0.00000 0.00032 0.00032 2.12376 A20 1.99989 0.00008 0.00000 -0.00008 -0.00008 1.99982 A21 1.87871 -0.00019 0.00000 0.00184 0.00184 1.88055 A22 1.90963 0.00000 0.00000 0.00074 0.00074 1.91037 A23 1.90923 0.00001 0.00000 -0.00123 -0.00123 1.90800 A24 1.90020 -0.00005 0.00000 -0.00163 -0.00163 1.89856 A25 1.86121 0.00015 0.00000 0.00045 0.00044 1.86165 A26 2.00045 -0.00012 0.00000 0.00001 0.00001 2.00046 A27 1.89946 0.00011 0.00000 -0.00045 -0.00044 1.89901 A28 1.90814 0.00001 0.00000 -0.00040 -0.00040 1.90774 A29 1.90979 -0.00005 0.00000 -0.00021 -0.00021 1.90958 A30 1.87885 0.00012 0.00000 -0.00028 -0.00028 1.87857 A31 1.86224 -0.00007 0.00000 0.00145 0.00145 1.86369 A32 2.13701 0.00005 0.00000 -0.00084 -0.00084 2.13617 A33 2.02220 -0.00002 0.00000 0.00007 0.00008 2.02228 A34 2.12269 -0.00003 0.00000 0.00077 0.00077 2.12347 A35 2.10408 0.00001 0.00000 0.00051 0.00051 2.10458 A36 2.12894 -0.00001 0.00000 -0.00029 -0.00029 2.12866 A37 2.05016 0.00000 0.00000 -0.00023 -0.00023 2.04994 A38 2.10330 -0.00003 0.00000 0.00015 0.00015 2.10346 A39 2.12934 0.00005 0.00000 -0.00067 -0.00067 2.12866 A40 2.05054 -0.00002 0.00000 0.00052 0.00052 2.05106 A41 2.20878 -0.00080 0.00000 0.00253 0.00253 2.21131 D1 0.00463 -0.00005 0.00000 -0.00203 -0.00203 0.00260 D2 -3.13438 -0.00006 0.00000 0.00086 0.00087 -3.13351 D3 0.89236 -0.00004 0.00000 -0.00085 -0.00085 0.89151 D4 -0.00566 0.00011 0.00000 0.00050 0.00050 -0.00517 D5 3.13327 0.00006 0.00000 0.00025 0.00025 3.13352 D6 3.13267 0.00012 0.00000 -0.00314 -0.00313 3.12954 D7 -0.01158 0.00007 0.00000 -0.00338 -0.00338 -0.01496 D8 -2.22403 -0.00005 0.00000 -0.00501 -0.00501 -2.22904 D9 0.91490 -0.00010 0.00000 -0.00525 -0.00525 0.90965 D10 -2.09301 -0.00010 0.00000 0.01142 0.01142 -2.08159 D11 -0.71010 -0.00023 0.00000 0.00957 0.00957 -0.70052 D12 1.82121 -0.00010 0.00000 0.00940 0.00940 1.83061 D13 -0.00211 -0.00002 0.00000 0.00272 0.00272 0.00061 D14 3.14039 0.00002 0.00000 0.00308 0.00308 -3.13971 D15 -0.00148 0.00009 0.00000 -0.00246 -0.00246 -0.00394 D16 3.14146 0.00004 0.00000 -0.00123 -0.00123 3.14022 D17 3.13897 0.00004 0.00000 -0.00291 -0.00291 3.13606 D18 -0.00128 -0.00002 0.00000 -0.00169 -0.00169 -0.00296 D19 0.00424 -0.00012 0.00000 0.00116 0.00116 0.00539 D20 -3.13441 -0.00006 0.00000 0.00143 0.00143 -3.13298 D21 -3.13886 -0.00006 0.00000 -0.00020 -0.00020 -3.13906 D22 0.00569 0.00000 0.00000 0.00007 0.00007 0.00576 D23 -0.31508 -0.00003 0.00000 0.00164 0.00164 -0.31343 D24 1.81272 -0.00011 0.00000 0.00137 0.00137 1.81409 D25 -2.45443 -0.00003 0.00000 0.00327 0.00327 -2.45115 D26 2.86243 -0.00001 0.00000 0.00236 0.00236 2.86479 D27 -1.29296 -0.00008 0.00000 0.00208 0.00208 -1.29088 D28 0.72308 0.00000 0.00000 0.00399 0.00399 0.72707 D29 0.03081 -0.00005 0.00000 -0.00216 -0.00216 0.02865 D30 -3.11286 0.00002 0.00000 -0.00359 -0.00359 -3.11644 D31 3.13440 -0.00008 0.00000 -0.00292 -0.00292 3.13147 D32 -0.00926 0.00000 0.00000 -0.00435 -0.00435 -0.01362 D33 0.43859 0.00002 0.00000 0.00150 0.00150 0.44009 D34 2.58307 -0.00004 0.00000 0.00090 0.00090 2.58397 D35 -1.67223 -0.00006 0.00000 0.00216 0.00216 -1.67007 D36 -1.67248 0.00020 0.00000 0.00009 0.00009 -1.67239 D37 0.47200 0.00014 0.00000 -0.00051 -0.00051 0.47149 D38 2.49989 0.00012 0.00000 0.00075 0.00075 2.50064 D39 2.58304 0.00004 0.00000 0.00116 0.00116 2.58419 D40 -1.55566 -0.00002 0.00000 0.00055 0.00055 -1.55511 D41 0.47222 -0.00004 0.00000 0.00182 0.00182 0.47403 D42 -1.57965 0.00005 0.00000 -0.00204 -0.00204 -1.58169 D43 0.60348 0.00003 0.00000 -0.00172 -0.00172 0.60176 D44 2.65578 0.00007 0.00000 -0.00405 -0.00405 2.65174 D45 -0.32376 0.00004 0.00000 -0.00409 -0.00409 -0.32785 D46 2.87138 0.00001 0.00000 -0.00419 -0.00419 2.86719 D47 -2.46267 0.00001 0.00000 -0.00336 -0.00336 -2.46602 D48 0.73247 -0.00002 0.00000 -0.00346 -0.00346 0.72902 D49 1.80311 0.00006 0.00000 -0.00481 -0.00481 1.79829 D50 -1.28494 0.00003 0.00000 -0.00491 -0.00491 -1.28985 D51 0.03973 -0.00008 0.00000 0.00377 0.00377 0.04350 D52 -3.10374 -0.00001 0.00000 0.00021 0.00021 -3.10353 D53 3.12474 -0.00004 0.00000 0.00385 0.00385 3.12858 D54 -0.01873 0.00002 0.00000 0.00029 0.00029 -0.01845 D55 0.12227 0.00010 0.00000 -0.00050 -0.00050 0.12177 D56 -3.01735 0.00003 0.00000 0.00087 0.00087 -3.01648 D57 -3.01753 0.00003 0.00000 0.00290 0.00290 -3.01463 D58 0.12604 -0.00004 0.00000 0.00427 0.00427 0.13031 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.028312 0.001800 NO RMS Displacement 0.007956 0.001200 NO Predicted change in Energy= 4.555094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237960 -1.620671 0.807023 2 8 0 -4.518931 -1.858083 0.268261 3 6 0 -4.499532 -1.424870 -1.072500 4 6 0 -3.133319 -0.893379 -1.374626 5 6 0 -2.384645 -1.004929 -0.258117 6 1 0 -2.875103 -0.499361 -2.357806 7 1 0 -1.343254 -0.721385 -0.076272 8 8 0 -5.528901 -1.548462 -1.709366 9 8 0 -3.060243 -1.942782 1.966344 10 6 0 1.287714 1.942090 1.357705 11 6 0 0.276212 2.268688 0.323299 12 6 0 0.366169 1.424079 -0.938633 13 6 0 0.990733 0.091993 -0.747516 14 6 0 1.758761 -0.196650 0.315620 15 6 0 1.967459 0.783800 1.362648 16 1 0 -0.667078 1.294951 -1.362758 17 1 0 -0.741635 2.139660 0.785962 18 1 0 0.366566 3.352252 0.040499 19 1 0 1.424221 2.695822 2.148036 20 1 0 0.830085 -0.634254 -1.558203 21 1 0 2.247240 -1.175678 0.432730 22 1 0 2.698910 0.541264 2.147490 23 1 0 0.969068 1.975492 -1.713443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409793 0.000000 3 C 2.272116 1.409145 0.000000 4 C 2.302064 2.355770 1.496764 0.000000 5 C 1.497267 2.357991 2.304846 1.348907 0.000000 6 H 3.377151 3.382976 2.268777 1.090215 2.214688 7 H 2.275706 3.390532 3.383704 2.218026 1.094514 8 O 3.403799 2.242079 1.216748 2.505993 3.505410 9 O 1.216291 2.240185 3.402110 3.502666 2.506836 10 C 5.786038 7.024623 7.122818 5.920393 4.978154 11 C 5.264077 6.326663 6.196641 4.950406 4.258494 12 C 5.030663 6.007777 5.639990 4.219848 3.732313 13 C 4.819923 5.932200 5.705217 4.286261 3.582726 14 C 5.218863 6.493998 6.526992 5.222529 4.260317 15 C 5.760780 7.088757 7.254663 6.026901 4.976670 16 H 4.451768 5.238188 4.708437 3.297162 3.075665 17 H 4.513555 5.524303 5.502867 4.425790 3.698381 18 H 6.189518 7.146156 6.909311 5.681299 5.161721 19 H 6.493563 7.719628 7.902076 6.786950 5.830317 20 H 4.807941 5.783225 5.409787 3.976105 3.487422 21 H 5.515934 6.802484 6.917135 5.683014 4.686234 22 H 6.458888 7.834895 8.127212 6.962642 5.832682 23 H 6.081465 6.981516 6.471387 5.017449 4.716807 6 7 8 9 10 6 H 0.000000 7 H 2.757037 0.000000 8 O 2.926386 4.568446 0.000000 9 O 4.562457 2.934645 4.445290 0.000000 10 C 6.090546 4.009038 8.249674 5.862372 0.000000 11 C 4.978073 3.423867 7.238902 5.618542 1.483171 12 C 4.027347 2.875554 6.646946 5.613818 2.527992 13 C 4.229352 2.561181 6.791309 5.283536 2.818335 14 C 5.358314 3.170398 7.683618 5.384855 2.425291 15 C 6.240087 3.911124 8.430429 5.751216 1.343024 16 H 3.014142 2.485533 5.642913 5.224278 3.411879 17 H 4.625948 3.048110 6.538106 4.841031 2.117588 18 H 5.576308 4.419461 7.863559 6.594641 2.138247 19 H 6.999714 4.927857 9.013291 6.454462 1.100623 20 H 3.792885 2.631940 6.426144 5.410113 3.917843 21 H 5.872214 3.654738 8.074399 5.577616 3.390685 22 H 7.242251 4.783146 9.324117 6.274643 2.139521 23 H 4.617114 3.911560 7.392014 6.717816 3.087815 11 12 13 14 15 11 C 0.000000 12 C 1.521160 0.000000 13 C 2.528871 1.483597 0.000000 14 C 2.876787 2.477746 1.342922 0.000000 15 C 2.479003 2.875757 2.425981 1.449519 0.000000 16 H 2.163503 1.124347 2.138684 3.305529 3.824905 17 H 1.125486 2.171063 3.089595 3.454207 3.083847 18 H 1.123499 2.162533 3.411721 3.822121 3.302708 19 H 2.197734 3.502046 3.918171 3.440358 2.137234 20 H 3.503413 2.199050 1.100207 2.136621 3.440330 21 H 3.969960 3.489671 2.139809 1.100373 2.186911 22 H 3.490148 3.968021 3.391279 2.187269 1.099918 23 H 2.171252 1.125999 2.116850 3.075535 3.446629 16 17 18 19 20 16 H 0.000000 17 H 2.309998 0.000000 18 H 2.696300 1.803941 0.000000 19 H 4.319912 2.618300 2.447702 0.000000 20 H 2.449802 3.957274 4.320061 5.017830 0.000000 21 H 4.221497 4.477680 4.918631 4.313716 2.503055 22 H 4.921357 4.030630 4.216740 2.503389 4.313526 23 H 1.806402 3.033230 2.309716 3.954373 2.618051 21 22 23 21 H 0.000000 22 H 2.468257 0.000000 23 H 4.021151 4.467233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.005731 -1.191468 0.044273 2 8 0 -3.326605 -0.732941 0.224721 3 6 0 -3.321243 0.660889 0.017604 4 6 0 -1.922403 1.081887 -0.308448 5 6 0 -1.139525 -0.016408 -0.288489 6 1 0 -1.668675 2.122544 -0.511483 7 1 0 -0.064570 -0.119355 -0.466906 8 8 0 -4.383914 1.242075 0.133485 9 8 0 -1.814903 -2.385456 0.175948 10 6 0 3.646364 -0.427851 1.018416 11 6 0 2.736357 0.703247 1.322228 12 6 0 2.258826 1.476443 0.102367 13 6 0 2.260668 0.699461 -1.161498 14 6 0 2.975489 -0.427370 -1.312241 15 6 0 3.745088 -0.965801 -0.208196 16 1 0 1.222159 1.863491 0.301548 17 1 0 1.846205 0.289130 1.872550 18 1 0 3.246762 1.415795 2.025087 19 1 0 4.214582 -0.827239 1.872224 20 1 0 1.679967 1.130339 -1.990706 21 1 0 2.999479 -0.979037 -2.264034 22 1 0 4.405885 -1.819689 -0.418061 23 1 0 2.918252 2.376418 -0.049540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5227740 0.3170722 0.2913996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.0985180626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003396 -0.000065 0.000136 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948855028242E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9979 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 0.000614759 -0.000360091 0.000292101 2 8 0.000148055 0.000329850 -0.000604298 3 6 -0.000092583 -0.000163346 -0.000151624 4 6 0.000062830 0.000335638 0.000053220 5 6 -0.000221667 0.000043266 -0.000130700 6 1 -0.000155826 0.000011445 -0.000135981 7 1 -0.000111402 -0.000105196 -0.000095309 8 8 -0.000066790 -0.000079259 0.000082243 9 8 -0.000068523 0.000047595 0.000644186 10 6 -0.000107417 -0.000265534 0.000062804 11 6 0.000152515 -0.000201545 -0.000726034 12 6 -0.000282693 0.000119379 0.000191705 13 6 0.000021785 0.000168666 -0.000019701 14 6 -0.000284314 -0.000433219 0.000414310 15 6 0.000205280 0.000492482 -0.000140198 16 1 0.000382573 0.000094738 -0.000044383 17 1 -0.000294213 0.000036188 0.000352531 18 1 0.000103280 0.000017448 0.000147824 19 1 0.000079898 -0.000029401 -0.000060788 20 1 0.000093701 -0.000017661 -0.000023492 21 1 0.000047110 0.000063948 -0.000024023 22 1 -0.000070000 -0.000136844 0.000028692 23 1 -0.000156356 0.000031453 -0.000113087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726034 RMS 0.000238462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839523 RMS 0.000169910 Search for a saddle point. Step number 61 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 47 48 49 50 51 52 53 54 55 56 57 58 59 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 --- -0.01191 0.00260 0.00359 0.00850 0.01353 Eigenvalues --- 0.01650 0.02207 0.02349 0.02962 0.03247 Eigenvalues --- 0.03456 0.03677 0.03906 0.04282 0.05106 Eigenvalues --- 0.05581 0.06460 0.07936 0.08925 0.09900 Eigenvalues --- 0.10221 0.11123 0.11504 0.12425 0.12671 Eigenvalues --- 0.13608 0.14861 0.15564 0.16034 0.17442 Eigenvalues --- 0.18878 0.21669 0.22927 0.26037 0.27413 Eigenvalues --- 0.29829 0.30667 0.32074 0.32985 0.34402 Eigenvalues --- 0.35187 0.35702 0.36013 0.36632 0.37004 Eigenvalues --- 0.37291 0.38287 0.39717 0.42512 0.44804 Eigenvalues --- 0.45477 0.47261 0.52331 0.54835 0.67582 Eigenvalues --- 0.75962 0.76816 0.80378 0.97697 1.18900 Eigenvalues --- 1.39791 4.66955 6.71985 Eigenvectors required to have negative eigenvalues: D48 D50 D29 D46 D47 1 -0.26848 -0.26216 -0.24931 -0.24093 -0.22690 D43 D49 D31 D57 D42 1 -0.22112 -0.22058 -0.20528 0.20213 -0.20136 RFO step: Lambda0=8.530608713D-06 Lambda=-7.21050577D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03740863 RMS(Int)= 0.00032068 Iteration 2 RMS(Cart)= 0.00079217 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66412 0.00018 0.00000 0.00102 0.00101 2.66513 R2 2.82942 0.00024 0.00000 0.00041 0.00039 2.82982 R3 2.29846 0.00059 0.00000 0.00024 0.00024 2.29870 R4 8.52938 -0.00011 0.00000 -0.03490 -0.03490 8.49448 R5 2.66290 -0.00020 0.00000 -0.00155 -0.00154 2.66136 R6 2.82847 -0.00004 0.00000 0.00012 0.00014 2.82861 R7 2.29932 0.00002 0.00000 0.00014 0.00014 2.29946 R8 2.54906 0.00031 0.00000 0.00003 0.00003 2.54909 R9 2.06021 0.00009 0.00000 0.00027 0.00027 2.06048 R10 2.06833 -0.00015 0.00000 0.00002 0.00002 2.06835 R11 2.80279 0.00005 0.00000 0.00083 0.00083 2.80361 R12 2.53795 -0.00023 0.00000 -0.00048 -0.00048 2.53747 R13 2.07988 -0.00005 0.00000 -0.00013 -0.00013 2.07975 R14 2.87458 -0.00020 0.00000 -0.00174 -0.00174 2.87284 R15 2.12686 0.00028 0.00000 0.00181 0.00181 2.12867 R16 2.12311 -0.00001 0.00000 -0.00014 -0.00014 2.12297 R17 2.80359 0.00014 0.00000 0.00056 0.00056 2.80415 R18 2.12471 -0.00035 0.00000 -0.00104 -0.00104 2.12367 R19 2.12783 0.00001 0.00000 0.00028 0.00028 2.12810 R20 2.53775 0.00015 0.00000 0.00038 0.00039 2.53814 R21 2.07909 0.00002 0.00000 0.00022 0.00022 2.07931 R22 2.73919 -0.00007 0.00000 0.00033 0.00033 2.73952 R23 2.07940 -0.00004 0.00000 -0.00018 -0.00018 2.07922 R24 2.07854 0.00000 0.00000 0.00000 0.00000 2.07854 A1 1.89150 -0.00048 0.00000 -0.00295 -0.00291 1.88859 A2 2.04027 0.00012 0.00000 -0.00084 -0.00089 2.03938 A3 2.26666 -0.00013 0.00000 -0.02422 -0.02428 2.24238 A4 2.35140 0.00036 0.00000 0.00383 0.00381 2.35521 A5 0.84846 0.00024 0.00000 0.00147 0.00161 0.85006 A6 1.71557 -0.00003 0.00000 0.01085 0.01079 1.72637 A7 1.87479 0.00049 0.00000 0.00262 0.00259 1.87738 A8 1.88998 -0.00014 0.00000 -0.00098 -0.00097 1.88900 A9 2.04333 -0.00007 0.00000 -0.00026 -0.00026 2.04307 A10 2.34988 0.00022 0.00000 0.00124 0.00124 2.35112 A11 1.88617 -0.00002 0.00000 -0.00029 -0.00029 1.88587 A12 2.12535 -0.00018 0.00000 -0.00200 -0.00200 2.12334 A13 2.27167 0.00020 0.00000 0.00230 0.00230 2.27397 A14 1.88233 0.00016 0.00000 0.00162 0.00159 1.88392 A15 2.13010 -0.00003 0.00000 0.00019 0.00020 2.13031 A16 2.27075 -0.00013 0.00000 -0.00182 -0.00180 2.26894 A17 2.13845 0.00011 0.00000 0.00026 0.00025 2.13870 A18 2.02038 -0.00001 0.00000 -0.00019 -0.00019 2.02019 A19 2.12376 -0.00010 0.00000 -0.00002 -0.00002 2.12374 A20 1.99982 0.00007 0.00000 -0.00074 -0.00074 1.99908 A21 1.88055 -0.00030 0.00000 -0.00430 -0.00430 1.87625 A22 1.91037 -0.00006 0.00000 -0.00156 -0.00156 1.90880 A23 1.90800 0.00013 0.00000 0.00485 0.00485 1.91286 A24 1.89856 0.00002 0.00000 0.00273 0.00273 1.90129 A25 1.86165 0.00013 0.00000 -0.00106 -0.00108 1.86057 A26 2.00046 -0.00019 0.00000 -0.00080 -0.00081 1.99965 A27 1.89901 0.00016 0.00000 0.00165 0.00165 1.90067 A28 1.90774 0.00003 0.00000 0.00036 0.00036 1.90810 A29 1.90958 -0.00001 0.00000 0.00061 0.00061 1.91019 A30 1.87857 0.00015 0.00000 0.00003 0.00003 1.87860 A31 1.86369 -0.00015 0.00000 -0.00199 -0.00199 1.86170 A32 2.13617 0.00014 0.00000 0.00089 0.00089 2.13705 A33 2.02228 -0.00002 0.00000 0.00003 0.00003 2.02231 A34 2.12347 -0.00013 0.00000 -0.00095 -0.00095 2.12252 A35 2.10458 -0.00011 0.00000 -0.00079 -0.00080 2.10379 A36 2.12866 0.00007 0.00000 0.00041 0.00041 2.12906 A37 2.04994 0.00004 0.00000 0.00040 0.00040 2.05033 A38 2.10346 -0.00004 0.00000 -0.00060 -0.00061 2.10285 A39 2.12866 0.00012 0.00000 0.00135 0.00135 2.13001 A40 2.05106 -0.00008 0.00000 -0.00073 -0.00073 2.05033 A41 2.21131 -0.00084 0.00000 -0.01599 -0.01599 2.19532 D1 0.00260 0.00001 0.00000 0.00146 0.00149 0.00409 D2 -3.13351 -0.00008 0.00000 -0.00636 -0.00632 -3.13983 D3 0.89151 -0.00003 0.00000 0.00709 0.00698 0.89849 D4 -0.00517 0.00008 0.00000 0.00223 0.00220 -0.00296 D5 3.13352 0.00004 0.00000 -0.00014 -0.00016 3.13336 D6 3.12954 0.00019 0.00000 0.01201 0.01201 3.14155 D7 -0.01496 0.00016 0.00000 0.00965 0.00965 -0.00531 D8 -2.22904 -0.00009 0.00000 0.03295 0.03298 -2.19606 D9 0.90965 -0.00013 0.00000 0.03059 0.03062 0.94027 D10 -2.08159 -0.00001 0.00000 -0.05810 -0.05804 -2.13964 D11 -0.70052 -0.00043 0.00000 -0.03593 -0.03600 -0.73652 D12 1.83061 -0.00003 0.00000 -0.04542 -0.04540 1.78521 D13 0.00061 -0.00009 0.00000 -0.00429 -0.00431 -0.00370 D14 -3.13971 -0.00002 0.00000 -0.00568 -0.00569 3.13779 D15 -0.00394 0.00014 0.00000 0.00581 0.00581 0.00187 D16 3.14022 0.00005 0.00000 0.00367 0.00368 -3.13928 D17 3.13606 0.00006 0.00000 0.00754 0.00754 -3.13959 D18 -0.00296 -0.00003 0.00000 0.00540 0.00540 0.00244 D19 0.00539 -0.00013 0.00000 -0.00475 -0.00474 0.00065 D20 -3.13298 -0.00009 0.00000 -0.00214 -0.00213 -3.13511 D21 -3.13906 -0.00003 0.00000 -0.00238 -0.00237 -3.14143 D22 0.00576 0.00001 0.00000 0.00023 0.00024 0.00599 D23 -0.31343 -0.00006 0.00000 -0.00752 -0.00752 -0.32095 D24 1.81409 -0.00006 0.00000 -0.00495 -0.00496 1.80913 D25 -2.45115 -0.00010 0.00000 -0.00937 -0.00937 -2.46052 D26 2.86479 -0.00005 0.00000 -0.00894 -0.00894 2.85585 D27 -1.29088 -0.00005 0.00000 -0.00637 -0.00637 -1.29725 D28 0.72707 -0.00009 0.00000 -0.01079 -0.01079 0.71628 D29 0.02865 -0.00007 0.00000 0.00392 0.00392 0.03257 D30 -3.11644 0.00007 0.00000 0.00841 0.00841 -3.10803 D31 3.13147 -0.00009 0.00000 0.00542 0.00542 3.13689 D32 -0.01362 0.00005 0.00000 0.00990 0.00990 -0.00371 D33 0.44009 0.00000 0.00000 0.00451 0.00450 0.44459 D34 2.58397 -0.00002 0.00000 0.00600 0.00600 2.58997 D35 -1.67007 -0.00009 0.00000 0.00475 0.00475 -1.66532 D36 -1.67239 0.00024 0.00000 0.00697 0.00697 -1.66542 D37 0.47149 0.00021 0.00000 0.00846 0.00846 0.47995 D38 2.50064 0.00015 0.00000 0.00721 0.00721 2.50785 D39 2.58419 -0.00001 0.00000 0.00404 0.00403 2.58823 D40 -1.55511 -0.00003 0.00000 0.00553 0.00553 -1.54958 D41 0.47403 -0.00009 0.00000 0.00428 0.00428 0.47831 D42 -1.58169 -0.00001 0.00000 0.03610 0.03611 -1.54558 D43 0.60176 -0.00003 0.00000 0.03547 0.03547 0.63723 D44 2.65174 0.00014 0.00000 0.04063 0.04063 2.69237 D45 -0.32785 0.00007 0.00000 0.00126 0.00126 -0.32659 D46 2.86719 0.00004 0.00000 0.00192 0.00192 2.86911 D47 -2.46602 0.00000 0.00000 -0.00080 -0.00080 -2.46682 D48 0.72902 -0.00003 0.00000 -0.00014 -0.00014 0.72888 D49 1.79829 0.00009 0.00000 0.00122 0.00122 1.79951 D50 -1.28985 0.00006 0.00000 0.00188 0.00188 -1.28797 D51 0.04350 -0.00014 0.00000 -0.00518 -0.00518 0.03832 D52 -3.10353 0.00000 0.00000 0.00080 0.00080 -3.10273 D53 3.12858 -0.00010 0.00000 -0.00584 -0.00584 3.12274 D54 -0.01845 0.00003 0.00000 0.00014 0.00014 -0.01831 D55 0.12177 0.00015 0.00000 0.00259 0.00258 0.12435 D56 -3.01648 0.00001 0.00000 -0.00171 -0.00171 -3.01819 D57 -3.01463 0.00002 0.00000 -0.00313 -0.00313 -3.01776 D58 0.13031 -0.00012 0.00000 -0.00742 -0.00742 0.12289 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.141555 0.001800 NO RMS Displacement 0.037622 0.001200 NO Predicted change in Energy=-3.237358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182099 -1.630860 0.809963 2 8 0 -4.474775 -1.853578 0.291879 3 6 0 -4.480026 -1.407364 -1.043882 4 6 0 -3.118102 -0.876109 -1.365519 5 6 0 -2.347661 -1.007821 -0.266127 6 1 0 -2.879814 -0.469951 -2.348947 7 1 0 -1.301080 -0.731916 -0.103259 8 8 0 -5.521461 -1.523914 -1.662337 9 8 0 -2.988688 -1.960789 1.964699 10 6 0 1.255105 1.932718 1.357128 11 6 0 0.266935 2.273553 0.304300 12 6 0 0.372837 1.431915 -0.957269 13 6 0 0.974304 0.090483 -0.755429 14 6 0 1.713171 -0.212828 0.324417 15 6 0 1.915986 0.764000 1.376219 16 1 0 -0.651019 1.319098 -1.406612 17 1 0 -0.759785 2.155281 0.752328 18 1 0 0.374320 3.357536 0.029467 19 1 0 1.390739 2.686412 2.147551 20 1 0 0.823374 -0.631178 -1.572213 21 1 0 2.185484 -1.198699 0.449268 22 1 0 2.624002 0.507028 2.177778 23 1 0 1.000790 1.976570 -1.717024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410328 0.000000 3 C 2.274051 1.408329 0.000000 4 C 2.303576 2.354352 1.496836 0.000000 5 C 1.497475 2.356117 2.304673 1.348922 0.000000 6 H 3.379023 3.381166 2.267734 1.090356 2.215994 7 H 2.276028 3.389188 3.383297 2.217129 1.094523 8 O 3.405337 2.241247 1.216822 2.506768 3.505533 9 O 1.216420 2.240151 3.403223 3.504800 2.509113 10 C 5.717277 6.949987 7.057813 5.867474 4.925612 11 C 5.234116 6.286269 6.156329 4.916009 4.234255 12 C 5.014107 5.987836 5.623103 4.204795 3.719019 13 C 4.763314 5.879514 5.663609 4.249034 3.532866 14 C 5.119593 6.401858 6.454056 5.161106 4.179846 15 C 5.660960 6.990660 7.175004 5.962309 4.900545 16 H 4.474575 5.250890 4.714495 3.302593 3.097395 17 H 4.495084 5.484898 5.455181 4.385916 3.682908 18 H 6.175871 7.123082 6.886293 5.662751 5.152951 19 H 6.429527 7.645866 7.836461 6.735195 5.783496 20 H 4.766333 5.747997 5.385875 3.954484 3.450099 21 H 5.397019 6.694228 6.833891 5.614761 4.593216 22 H 6.336584 7.715031 8.031887 6.887654 5.743246 23 H 6.074189 6.977645 6.476378 5.022609 4.714214 6 7 8 9 10 6 H 0.000000 7 H 2.757560 0.000000 8 O 2.925845 4.568325 0.000000 9 O 4.565303 2.938469 4.445356 0.000000 10 C 6.050236 3.970779 8.184578 5.791228 0.000000 11 C 4.946571 3.414326 7.196801 5.593358 1.483609 12 C 4.016665 2.865920 6.631500 5.598946 2.526980 13 C 4.208041 2.505801 6.754533 5.226100 2.817015 14 C 5.320572 3.088376 7.616169 5.277629 2.424805 15 C 6.196708 3.843974 8.353621 5.641508 1.342770 16 H 3.009355 2.515545 5.645291 5.252437 3.412931 17 H 4.583041 3.059564 6.483875 4.835275 2.115443 18 H 5.558408 4.421335 7.839068 6.583277 2.137422 19 H 6.958357 4.898673 8.945423 6.388215 1.100555 20 H 3.787203 2.584816 6.407965 5.367441 3.916757 21 H 5.832523 3.560801 7.997602 5.445123 3.390514 22 H 7.192893 4.705782 9.231456 6.134967 2.140078 23 H 4.630753 3.903683 7.402441 6.706252 3.084965 11 12 13 14 15 11 C 0.000000 12 C 1.520239 0.000000 13 C 2.527686 1.483894 0.000000 14 C 2.876472 2.478788 1.343127 0.000000 15 C 2.479341 2.876210 2.425761 1.449694 0.000000 16 H 2.163526 1.123797 2.138974 3.306456 3.826461 17 H 1.126442 2.174584 3.089302 3.450588 3.079717 18 H 1.123425 2.163715 3.413162 3.824528 3.304074 19 H 2.197945 3.499970 3.916575 3.439966 2.136939 20 H 3.502626 2.199430 1.100322 2.136342 3.439996 21 H 3.969683 3.490583 2.140151 1.100278 2.187248 22 H 3.490887 3.968838 3.390976 2.186951 1.099917 23 H 2.170829 1.126145 2.117236 3.077081 3.446167 16 17 18 19 20 16 H 0.000000 17 H 2.317769 0.000000 18 H 2.696085 1.803924 0.000000 19 H 4.320925 2.617919 2.443316 0.000000 20 H 2.450476 3.959070 4.321674 5.016467 0.000000 21 H 4.222481 4.473884 4.920958 4.313916 2.502760 22 H 4.922710 4.024756 4.219206 2.504309 4.312795 23 H 1.804743 3.037971 2.312956 3.948529 2.617784 21 22 23 21 H 0.000000 22 H 2.467702 0.000000 23 H 4.022270 4.468093 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.971959 -1.189302 0.043967 2 8 0 -3.292033 -0.733519 0.240670 3 6 0 -3.297960 0.658028 0.023986 4 6 0 -1.905003 1.084321 -0.320202 5 6 0 -1.117633 -0.010891 -0.308037 6 1 0 -1.660638 2.126073 -0.529763 7 1 0 -0.044784 -0.108288 -0.501662 8 8 0 -4.363538 1.232729 0.146133 9 8 0 -1.774917 -2.380917 0.188555 10 6 0 3.605169 -0.410912 1.032398 11 6 0 2.723335 0.751101 1.302938 12 6 0 2.262168 1.496429 0.060789 13 6 0 2.236940 0.677510 -1.176416 14 6 0 2.918190 -0.474221 -1.292194 15 6 0 3.681408 -0.994130 -0.174695 16 1 0 1.238743 1.920503 0.249691 17 1 0 1.827283 0.371510 1.870276 18 1 0 3.253346 1.470402 1.983951 19 1 0 4.172446 -0.791715 1.895188 20 1 0 1.666262 1.097172 -2.018389 21 1 0 2.923024 -1.057254 -2.225286 22 1 0 4.314598 -1.874542 -0.358440 23 1 0 2.945700 2.372201 -0.123625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5150005 0.3233177 0.2962347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.9900441458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008661 -0.000644 0.000095 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.949173243559E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9979 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 -0.000076071 0.000383448 -0.000197606 2 8 -0.000209940 -0.000396717 0.000356955 3 6 0.000162218 0.000002223 -0.000133175 4 6 -0.000184525 -0.000044926 -0.000083189 5 6 0.000005526 0.000055143 0.000026102 6 1 0.000036162 0.000026309 0.000060810 7 1 -0.000046458 -0.000088981 0.000086539 8 8 0.000015769 0.000054786 0.000030119 9 8 0.000138088 -0.000028450 -0.000109526 10 6 -0.000047777 0.000108808 -0.000047710 11 6 0.000127282 0.000127255 0.000530411 12 6 0.000029736 -0.000054997 -0.000045117 13 6 0.000155491 0.000063028 -0.000053286 14 6 -0.000148482 0.000037060 0.000092707 15 6 -0.000070048 -0.000182725 -0.000003649 16 1 0.000022801 -0.000005762 0.000022928 17 1 0.000024292 -0.000088734 -0.000345205 18 1 0.000042389 -0.000024956 -0.000158594 19 1 -0.000029746 -0.000060395 0.000073470 20 1 0.000047831 0.000031576 -0.000022530 21 1 -0.000035880 -0.000009946 0.000025755 22 1 0.000099996 0.000064820 -0.000079249 23 1 -0.000058655 0.000032133 -0.000026960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530411 RMS 0.000137575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000638917 RMS 0.000096371 Search for a saddle point. Step number 62 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 --- -0.00881 0.00235 0.00540 0.00883 0.01391 Eigenvalues --- 0.01652 0.02201 0.02347 0.02962 0.03286 Eigenvalues --- 0.03461 0.03685 0.03911 0.04286 0.05121 Eigenvalues --- 0.05586 0.06451 0.07944 0.08923 0.09899 Eigenvalues --- 0.10222 0.11136 0.11504 0.12425 0.12677 Eigenvalues --- 0.13616 0.14906 0.15571 0.16078 0.17453 Eigenvalues --- 0.18880 0.21690 0.22942 0.26319 0.27479 Eigenvalues --- 0.29840 0.30697 0.32075 0.32986 0.34408 Eigenvalues --- 0.35189 0.35703 0.36018 0.36632 0.37004 Eigenvalues --- 0.37293 0.38279 0.39702 0.42524 0.44821 Eigenvalues --- 0.45476 0.47265 0.52330 0.54835 0.67709 Eigenvalues --- 0.75970 0.76884 0.80435 0.97676 1.18900 Eigenvalues --- 1.39777 4.67307 6.73809 Eigenvectors required to have negative eigenvalues: D48 D50 D46 D29 D47 1 0.27680 0.27592 0.25839 0.24350 0.23508 D49 D57 D45 D31 D12 1 0.23421 -0.22129 0.21667 0.19196 -0.18067 RFO step: Lambda0=1.128029050D-06 Lambda=-5.23322439D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341059 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66513 0.00005 0.00000 0.00007 0.00007 2.66521 R2 2.82982 -0.00020 0.00000 -0.00007 -0.00007 2.82975 R3 2.29870 -0.00007 0.00000 0.00009 0.00009 2.29879 R4 8.49448 0.00012 0.00000 -0.00062 -0.00062 8.49386 R5 2.66136 0.00016 0.00000 -0.00002 -0.00002 2.66134 R6 2.82861 -0.00004 0.00000 -0.00015 -0.00014 2.82847 R7 2.29946 -0.00003 0.00000 -0.00004 -0.00004 2.29942 R8 2.54909 0.00003 0.00000 0.00011 0.00011 2.54921 R9 2.06048 -0.00004 0.00000 -0.00003 -0.00003 2.06045 R10 2.06835 -0.00005 0.00000 -0.00030 -0.00030 2.06805 R11 2.80361 -0.00003 0.00000 0.00011 0.00011 2.80372 R12 2.53747 0.00006 0.00000 -0.00002 -0.00002 2.53745 R13 2.07975 0.00001 0.00000 -0.00002 -0.00002 2.07972 R14 2.87284 0.00005 0.00000 -0.00024 -0.00024 2.87260 R15 2.12867 0.00001 0.00000 -0.00003 -0.00003 2.12864 R16 2.12297 0.00002 0.00000 -0.00012 -0.00012 2.12284 R17 2.80415 -0.00004 0.00000 -0.00008 -0.00008 2.80408 R18 2.12367 -0.00003 0.00000 -0.00036 -0.00036 2.12330 R19 2.12810 0.00000 0.00000 0.00008 0.00008 2.12819 R20 2.53814 -0.00005 0.00000 0.00003 0.00003 2.53818 R21 2.07931 -0.00001 0.00000 -0.00001 -0.00001 2.07930 R22 2.73952 -0.00009 0.00000 -0.00010 -0.00010 2.73943 R23 2.07922 0.00000 0.00000 -0.00004 -0.00004 2.07919 R24 2.07854 -0.00001 0.00000 -0.00002 -0.00002 2.07852 A1 1.88859 0.00020 0.00000 -0.00018 -0.00019 1.88840 A2 2.03938 -0.00007 0.00000 0.00003 0.00003 2.03941 A3 2.24238 0.00028 0.00000 0.00307 0.00307 2.24546 A4 2.35521 -0.00013 0.00000 0.00015 0.00015 2.35536 A5 0.85006 -0.00002 0.00000 0.00025 0.00025 0.85032 A6 1.72637 -0.00012 0.00000 -0.00312 -0.00312 1.72325 A7 1.87738 -0.00023 0.00000 0.00013 0.00013 1.87751 A8 1.88900 0.00007 0.00000 -0.00002 -0.00002 1.88899 A9 2.04307 -0.00003 0.00000 -0.00033 -0.00032 2.04274 A10 2.35112 -0.00004 0.00000 0.00034 0.00034 2.35146 A11 1.88587 0.00000 0.00000 -0.00005 -0.00005 1.88582 A12 2.12334 0.00006 0.00000 -0.00004 -0.00004 2.12330 A13 2.27397 -0.00006 0.00000 0.00009 0.00009 2.27406 A14 1.88392 -0.00005 0.00000 0.00013 0.00013 1.88405 A15 2.13031 -0.00009 0.00000 -0.00117 -0.00117 2.12914 A16 2.26894 0.00014 0.00000 0.00103 0.00103 2.26997 A17 2.13870 -0.00004 0.00000 0.00009 0.00009 2.13879 A18 2.02019 0.00007 0.00000 0.00010 0.00010 2.02030 A19 2.12374 -0.00003 0.00000 -0.00021 -0.00021 2.12353 A20 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A21 1.87625 -0.00011 0.00000 -0.00161 -0.00161 1.87463 A22 1.90880 0.00009 0.00000 0.00048 0.00048 1.90929 A23 1.91286 0.00014 0.00000 0.00010 0.00010 1.91296 A24 1.90129 -0.00014 0.00000 0.00014 0.00014 1.90143 A25 1.86057 0.00002 0.00000 0.00096 0.00096 1.86153 A26 1.99965 -0.00001 0.00000 -0.00007 -0.00007 1.99958 A27 1.90067 0.00003 0.00000 0.00029 0.00029 1.90096 A28 1.90810 -0.00004 0.00000 -0.00026 -0.00026 1.90784 A29 1.91019 -0.00002 0.00000 0.00017 0.00017 1.91037 A30 1.87860 0.00005 0.00000 0.00035 0.00035 1.87895 A31 1.86170 -0.00001 0.00000 -0.00053 -0.00053 1.86118 A32 2.13705 0.00001 0.00000 0.00009 0.00008 2.13714 A33 2.02231 -0.00001 0.00000 -0.00005 -0.00005 2.02226 A34 2.12252 0.00000 0.00000 0.00005 0.00005 2.12257 A35 2.10379 0.00002 0.00000 -0.00015 -0.00015 2.10364 A36 2.12906 0.00000 0.00000 0.00014 0.00014 2.12920 A37 2.05033 -0.00002 0.00000 0.00001 0.00001 2.05034 A38 2.10285 0.00002 0.00000 -0.00005 -0.00005 2.10280 A39 2.13001 -0.00001 0.00000 0.00020 0.00020 2.13021 A40 2.05033 0.00000 0.00000 -0.00015 -0.00015 2.05018 A41 2.19532 0.00064 0.00000 0.00334 0.00334 2.19866 D1 0.00409 -0.00008 0.00000 -0.00243 -0.00243 0.00166 D2 -3.13983 0.00002 0.00000 -0.00457 -0.00457 3.13879 D3 0.89849 -0.00002 0.00000 -0.00291 -0.00291 0.89558 D4 -0.00296 0.00010 0.00000 0.00267 0.00267 -0.00029 D5 3.13336 0.00010 0.00000 0.00120 0.00120 3.13456 D6 3.14155 -0.00003 0.00000 0.00537 0.00537 -3.13626 D7 -0.00531 -0.00003 0.00000 0.00389 0.00389 -0.00142 D8 -2.19606 -0.00011 0.00000 -0.00158 -0.00158 -2.19763 D9 0.94027 -0.00011 0.00000 -0.00305 -0.00305 0.93721 D10 -2.13964 -0.00022 0.00000 0.00212 0.00212 -2.13751 D11 -0.73652 -0.00019 0.00000 -0.00109 -0.00109 -0.73761 D12 1.78521 -0.00023 0.00000 0.00294 0.00294 1.78815 D13 -0.00370 0.00004 0.00000 0.00137 0.00137 -0.00233 D14 3.13779 0.00006 0.00000 0.00194 0.00194 3.13973 D15 0.00187 0.00002 0.00000 0.00032 0.00032 0.00219 D16 -3.13928 0.00000 0.00000 -0.00040 -0.00040 -3.13968 D17 -3.13959 -0.00001 0.00000 -0.00039 -0.00039 -3.13998 D18 0.00244 -0.00003 0.00000 -0.00111 -0.00111 0.00134 D19 0.00065 -0.00007 0.00000 -0.00177 -0.00177 -0.00113 D20 -3.13511 -0.00007 0.00000 -0.00013 -0.00013 -3.13524 D21 -3.14143 -0.00004 0.00000 -0.00098 -0.00098 3.14077 D22 0.00599 -0.00004 0.00000 0.00066 0.00066 0.00666 D23 -0.32095 -0.00004 0.00000 0.00119 0.00119 -0.31976 D24 1.80913 0.00006 0.00000 0.00013 0.00013 1.80927 D25 -2.46052 0.00007 0.00000 0.00064 0.00064 -2.45989 D26 2.85585 -0.00003 0.00000 0.00162 0.00162 2.85747 D27 -1.29725 0.00008 0.00000 0.00056 0.00056 -1.29669 D28 0.71628 0.00008 0.00000 0.00107 0.00107 0.71735 D29 0.03257 0.00004 0.00000 -0.00203 -0.00203 0.03054 D30 -3.10803 -0.00004 0.00000 -0.00141 -0.00141 -3.10944 D31 3.13689 0.00002 0.00000 -0.00248 -0.00248 3.13442 D32 -0.00371 -0.00005 0.00000 -0.00186 -0.00186 -0.00557 D33 0.44459 0.00000 0.00000 0.00008 0.00008 0.44468 D34 2.58997 -0.00001 0.00000 0.00048 0.00048 2.59045 D35 -1.66532 -0.00003 0.00000 -0.00013 -0.00013 -1.66546 D36 -1.66542 0.00003 0.00000 0.00210 0.00210 -1.66332 D37 0.47995 0.00002 0.00000 0.00249 0.00249 0.48245 D38 2.50785 0.00000 0.00000 0.00188 0.00188 2.50973 D39 2.58823 0.00001 0.00000 0.00082 0.00082 2.58905 D40 -1.54958 0.00000 0.00000 0.00121 0.00121 -1.54837 D41 0.47831 -0.00002 0.00000 0.00060 0.00060 0.47891 D42 -1.54558 0.00004 0.00000 0.00167 0.00167 -1.54391 D43 0.63723 0.00006 0.00000 0.00067 0.00067 0.63791 D44 2.69237 -0.00002 0.00000 0.00142 0.00142 2.69379 D45 -0.32659 0.00007 0.00000 -0.00057 -0.00057 -0.32716 D46 2.86911 0.00003 0.00000 -0.00230 -0.00230 2.86681 D47 -2.46682 0.00005 0.00000 -0.00103 -0.00103 -2.46785 D48 0.72888 0.00002 0.00000 -0.00276 -0.00276 0.72612 D49 1.79951 0.00005 0.00000 -0.00069 -0.00069 1.79882 D50 -1.28797 0.00002 0.00000 -0.00242 -0.00242 -1.29040 D51 0.03832 -0.00008 0.00000 -0.00019 -0.00019 0.03813 D52 -3.10273 -0.00004 0.00000 -0.00062 -0.00062 -3.10335 D53 3.12274 -0.00004 0.00000 0.00164 0.00164 3.12439 D54 -0.01831 0.00000 0.00000 0.00121 0.00121 -0.01710 D55 0.12435 0.00003 0.00000 0.00151 0.00151 0.12586 D56 -3.01819 0.00010 0.00000 0.00092 0.00092 -3.01727 D57 -3.01776 -0.00001 0.00000 0.00192 0.00192 -3.01583 D58 0.12289 0.00006 0.00000 0.00133 0.00133 0.12422 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011791 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-2.053630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184376 -1.630091 0.811097 2 8 0 -4.476194 -1.856635 0.292423 3 6 0 -4.482199 -1.410975 -1.043509 4 6 0 -3.121176 -0.877776 -1.365385 5 6 0 -2.350405 -1.008261 -0.266004 6 1 0 -2.883486 -0.471991 -2.349097 7 1 0 -1.304398 -0.731334 -0.102260 8 8 0 -5.523809 -1.528989 -1.661351 9 8 0 -2.991981 -1.954550 1.967600 10 6 0 1.254489 1.931569 1.358229 11 6 0 0.268334 2.273943 0.303932 12 6 0 0.376763 1.434280 -0.958588 13 6 0 0.977810 0.092597 -0.757466 14 6 0 1.715028 -0.212190 0.323113 15 6 0 1.916439 0.763448 1.376219 16 1 0 -0.645824 1.322341 -1.410551 17 1 0 -0.758517 2.153350 0.751000 18 1 0 0.375396 3.358372 0.031005 19 1 0 1.387432 2.683305 2.150953 20 1 0 0.826594 -0.628556 -1.574639 21 1 0 2.186616 -1.198406 0.447810 22 1 0 2.623884 0.505716 2.178025 23 1 0 1.006119 1.980421 -1.716179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410368 0.000000 3 C 2.274185 1.408319 0.000000 4 C 2.303703 2.354266 1.496760 0.000000 5 C 1.497440 2.355962 2.304612 1.348982 0.000000 6 H 3.379135 3.381063 2.267628 1.090342 2.216086 7 H 2.275149 3.388564 3.383235 2.217569 1.094364 8 O 3.405314 2.241000 1.216801 2.506854 3.505515 9 O 1.216465 2.240243 3.403380 3.504985 2.509197 10 C 5.717368 6.951774 7.060491 5.870003 4.927068 11 C 5.236402 6.290656 6.161313 4.920237 4.237391 12 C 5.020346 5.995527 5.631359 4.212679 3.726007 13 C 4.769888 5.886249 5.670471 4.255922 3.539836 14 C 5.123742 6.405963 6.458356 5.165549 4.184320 15 C 5.662747 6.993225 7.178145 5.965532 4.903244 16 H 4.482948 5.260964 4.724776 3.312087 3.106008 17 H 4.494756 5.487385 5.458066 4.387364 3.682959 18 H 6.177806 7.127592 6.891841 5.667527 5.156131 19 H 6.426667 7.645084 7.837110 6.735985 5.782800 20 H 4.773122 5.754447 5.392362 3.961160 3.456881 21 H 5.400545 6.697047 6.836835 5.618108 4.596765 22 H 6.337670 7.716690 8.034202 6.890249 5.745343 23 H 6.081379 6.986647 6.486578 5.032585 4.722445 6 7 8 9 10 6 H 0.000000 7 H 2.758451 0.000000 8 O 2.926011 4.568418 0.000000 9 O 4.565481 2.937433 4.445282 0.000000 10 C 6.053445 3.971396 8.187713 5.788416 0.000000 11 C 4.951028 3.416163 7.202329 5.592637 1.483666 12 C 4.024501 2.872192 6.640149 5.603141 2.526924 13 C 4.214457 2.513290 6.761478 5.232211 2.816831 14 C 5.324897 3.093119 7.620552 5.281675 2.424719 15 C 6.200287 3.846305 8.356996 5.641793 1.342761 16 H 3.017884 2.522484 5.655768 5.258742 3.412989 17 H 4.584594 3.057359 6.487453 4.831492 2.114263 18 H 5.563890 4.423253 7.845443 6.581547 2.137778 19 H 6.960394 4.897212 8.946638 6.381425 1.100542 20 H 3.793282 2.592217 6.414508 5.374684 3.916510 21 H 5.835777 3.564815 8.000530 5.449714 3.390349 22 H 7.195962 4.707589 9.233944 6.134748 2.140179 23 H 4.641545 3.911118 7.413428 6.711112 3.084811 11 12 13 14 15 11 C 0.000000 12 C 1.520115 0.000000 13 C 2.527488 1.483854 0.000000 14 C 2.876481 2.478825 1.343145 0.000000 15 C 2.479444 2.876099 2.425630 1.449644 0.000000 16 H 2.163489 1.123604 2.138920 3.306660 3.826701 17 H 1.126426 2.174538 3.088204 3.449245 3.078655 18 H 1.123360 2.163660 3.413192 3.824768 3.304247 19 H 2.198055 3.500109 3.916436 3.439798 2.136800 20 H 3.502169 2.199355 1.100318 2.136385 3.439913 21 H 3.969599 3.490639 2.140232 1.100258 2.187192 22 H 3.491055 3.968643 3.390773 2.186803 1.099908 23 H 2.170560 1.126189 2.117502 3.077142 3.445668 16 17 18 19 20 16 H 0.000000 17 H 2.318530 0.000000 18 H 2.695626 1.804503 0.000000 19 H 4.320957 2.616452 2.444200 0.000000 20 H 2.449681 3.957294 4.321721 5.016274 0.000000 21 H 4.222605 4.472136 4.921227 4.313592 2.502936 22 H 4.922982 4.023896 4.219365 2.504285 4.312693 23 H 1.804272 3.038226 2.312836 3.948944 2.618974 21 22 23 21 H 0.000000 22 H 2.467566 0.000000 23 H 4.022607 4.467297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.973462 -1.188892 0.041760 2 8 0 -3.294375 -0.734433 0.236165 3 6 0 -3.300635 0.657784 0.023905 4 6 0 -1.907440 1.085766 -0.316873 5 6 0 -1.119696 -0.009279 -0.307414 6 1 0 -1.663351 2.128231 -0.523109 7 1 0 -0.046795 -0.106776 -0.499795 8 8 0 -4.366696 1.231339 0.147006 9 8 0 -1.775174 -2.380152 0.187940 10 6 0 3.604493 -0.417011 1.031164 11 6 0 2.725353 0.746323 1.305084 12 6 0 2.267615 1.497477 0.065329 13 6 0 2.241614 0.683208 -1.174877 14 6 0 2.920400 -0.469609 -1.294457 15 6 0 3.681687 -0.995108 -0.178321 16 1 0 1.245468 1.923992 0.254502 17 1 0 1.827797 0.365081 1.868896 18 1 0 3.255766 1.461671 1.989829 19 1 0 4.168599 -0.803623 1.893433 20 1 0 1.671127 1.106472 -2.015170 21 1 0 2.924291 -1.049531 -2.229467 22 1 0 4.313733 -1.875689 -0.365118 23 1 0 2.953748 2.372189 -0.114678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5147305 0.3228926 0.2958791 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 415.9071356911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001306 0.000058 0.000090 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.949195461867E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9979 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 -0.000212770 0.000412261 -0.000140312 2 8 -0.000197841 -0.000402347 0.000455503 3 6 0.000132148 0.000028960 -0.000037985 4 6 -0.000036265 -0.000151910 -0.000052011 5 6 -0.000070905 0.000149866 0.000066439 6 1 0.000048370 0.000033999 0.000056136 7 1 0.000079893 -0.000035147 -0.000024827 8 8 -0.000003687 0.000039166 -0.000050377 9 8 0.000152290 -0.000089281 -0.000254043 10 6 0.000054613 0.000165959 -0.000073210 11 6 0.000104988 -0.000008967 0.000753769 12 6 0.000160879 0.000007770 -0.000117982 13 6 0.000036287 -0.000039225 -0.000008026 14 6 -0.000140017 0.000062574 -0.000007464 15 6 -0.000081691 -0.000192249 0.000034419 16 1 -0.000097419 -0.000033899 0.000016888 17 1 -0.000074678 -0.000000876 -0.000435008 18 1 0.000028243 -0.000025231 -0.000126691 19 1 -0.000001823 -0.000017718 0.000042366 20 1 0.000094305 0.000043769 -0.000041254 21 1 -0.000026155 -0.000014483 0.000011498 22 1 0.000076745 0.000071417 -0.000048101 23 1 -0.000025511 -0.000004409 -0.000019725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753769 RMS 0.000162249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339364 RMS 0.000085189 Search for a saddle point. Step number 63 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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 --- 0.00122 0.00342 0.00599 0.00807 0.01378 Eigenvalues --- 0.01537 0.01967 0.02303 0.02913 0.03384 Eigenvalues --- 0.03526 0.03658 0.03917 0.04306 0.05041 Eigenvalues --- 0.05708 0.06445 0.07922 0.08912 0.09901 Eigenvalues --- 0.10214 0.11021 0.11504 0.12424 0.12630 Eigenvalues --- 0.13592 0.14854 0.15556 0.16029 0.17353 Eigenvalues --- 0.18871 0.21641 0.22930 0.26032 0.27414 Eigenvalues --- 0.29774 0.30521 0.32075 0.32984 0.34348 Eigenvalues --- 0.35189 0.35702 0.36023 0.36631 0.37004 Eigenvalues --- 0.37293 0.38278 0.39680 0.42549 0.44797 Eigenvalues --- 0.45491 0.47254 0.52322 0.54805 0.67706 Eigenvalues --- 0.75964 0.76847 0.80430 0.97637 1.18901 Eigenvalues --- 1.39749 4.67115 6.73571 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.45049 -0.44527 -0.43560 0.33856 0.20945 D9 D8 D12 D25 D24 1 -0.14789 -0.13903 0.13457 0.12269 0.10323 RFO step: Lambda0=1.223643032D-03 Lambda=-4.40194763D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.17802636 RMS(Int)= 0.02875018 Iteration 2 RMS(Cart)= 0.16103300 RMS(Int)= 0.00449994 Iteration 3 RMS(Cart)= 0.01043017 RMS(Int)= 0.00035414 Iteration 4 RMS(Cart)= 0.00004289 RMS(Int)= 0.00035361 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66521 0.00001 0.00000 0.00472 0.00448 2.66968 R2 2.82975 -0.00009 0.00000 0.00185 0.00157 2.83132 R3 2.29879 -0.00019 0.00000 0.00160 0.00160 2.30039 R4 8.49386 0.00007 0.00000 0.27895 0.27895 8.77281 R5 2.66134 0.00019 0.00000 -0.00551 -0.00539 2.65594 R6 2.82847 0.00002 0.00000 0.00056 0.00089 2.82935 R7 2.29942 0.00002 0.00000 -0.00053 -0.00053 2.29889 R8 2.54921 -0.00009 0.00000 0.00060 0.00068 2.54989 R9 2.06045 -0.00003 0.00000 0.00227 0.00227 2.06272 R10 2.06805 0.00006 0.00000 -0.00478 -0.00478 2.06327 R11 2.80372 -0.00003 0.00000 -0.00145 -0.00165 2.80207 R12 2.53745 0.00007 0.00000 -0.00286 -0.00297 2.53448 R13 2.07972 0.00002 0.00000 -0.00040 -0.00040 2.07932 R14 2.87260 0.00014 0.00000 -0.00160 -0.00168 2.87092 R15 2.12864 0.00000 0.00000 0.00312 0.00312 2.13175 R16 2.12284 0.00001 0.00000 0.00138 0.00138 2.12422 R17 2.80408 -0.00004 0.00000 0.00222 0.00234 2.80642 R18 2.12330 0.00009 0.00000 -0.00167 -0.00167 2.12163 R19 2.12819 0.00000 0.00000 -0.00031 -0.00031 2.12788 R20 2.53818 -0.00008 0.00000 0.00056 0.00076 2.53894 R21 2.07930 -0.00001 0.00000 0.00037 0.00037 2.07967 R22 2.73943 -0.00001 0.00000 0.00017 0.00026 2.73969 R23 2.07919 0.00000 0.00000 -0.00124 -0.00124 2.07795 R24 2.07852 0.00000 0.00000 0.00049 0.00049 2.07901 A1 1.88840 0.00026 0.00000 -0.00995 -0.00945 1.87896 A2 2.03941 -0.00009 0.00000 0.00319 0.00225 2.04166 A3 2.24546 0.00030 0.00000 0.04912 0.04754 2.29300 A4 2.35536 -0.00016 0.00000 0.00691 0.00686 2.36221 A5 0.85032 -0.00005 0.00000 -0.02259 -0.02066 0.82965 A6 1.72325 -0.00010 0.00000 0.00500 0.00419 1.72744 A7 1.87751 -0.00028 0.00000 0.00921 0.00846 1.88597 A8 1.88899 0.00009 0.00000 -0.00398 -0.00400 1.88498 A9 2.04274 0.00002 0.00000 -0.00369 -0.00374 2.03900 A10 2.35146 -0.00011 0.00000 0.00766 0.00761 2.35907 A11 1.88582 0.00003 0.00000 0.00014 0.00010 1.88592 A12 2.12330 0.00006 0.00000 -0.00792 -0.00793 2.11537 A13 2.27406 -0.00008 0.00000 0.00778 0.00777 2.28183 A14 1.88405 -0.00009 0.00000 0.00452 0.00396 1.88801 A15 2.12914 0.00006 0.00000 -0.00809 -0.00782 2.12132 A16 2.26997 0.00003 0.00000 0.00352 0.00378 2.27376 A17 2.13879 -0.00007 0.00000 0.00754 0.00663 2.14542 A18 2.02030 0.00006 0.00000 0.00047 0.00078 2.02108 A19 2.12353 0.00000 0.00000 -0.00721 -0.00690 2.11664 A20 1.99908 -0.00001 0.00000 0.00478 0.00411 2.00319 A21 1.87463 0.00003 0.00000 0.02668 0.02695 1.90158 A22 1.90929 0.00005 0.00000 -0.01942 -0.01927 1.89002 A23 1.91296 0.00002 0.00000 -0.01756 -0.01743 1.89553 A24 1.90143 -0.00011 0.00000 -0.00360 -0.00346 1.89797 A25 1.86153 0.00001 0.00000 0.00984 0.00977 1.87130 A26 1.99958 0.00002 0.00000 0.00306 0.00260 2.00218 A27 1.90096 0.00000 0.00000 0.00592 0.00607 1.90703 A28 1.90784 -0.00001 0.00000 -0.00261 -0.00250 1.90534 A29 1.91037 -0.00002 0.00000 -0.01069 -0.01053 1.89984 A30 1.87895 0.00001 0.00000 0.00416 0.00429 1.88324 A31 1.86118 0.00001 0.00000 -0.00012 -0.00017 1.86101 A32 2.13714 -0.00003 0.00000 0.00277 0.00263 2.13977 A33 2.02226 0.00002 0.00000 0.00082 0.00089 2.02315 A34 2.12257 0.00002 0.00000 -0.00355 -0.00348 2.11908 A35 2.10364 0.00005 0.00000 -0.00528 -0.00561 2.09803 A36 2.12920 -0.00003 0.00000 0.00335 0.00327 2.13247 A37 2.05034 -0.00002 0.00000 0.00193 0.00185 2.05219 A38 2.10280 0.00003 0.00000 0.00309 0.00256 2.10536 A39 2.13021 -0.00004 0.00000 -0.00010 0.00014 2.13035 A40 2.05018 0.00002 0.00000 -0.00299 -0.00275 2.04743 A41 2.19866 0.00034 0.00000 -0.02685 -0.02685 2.17181 D1 0.00166 -0.00007 0.00000 0.03969 0.03996 0.04162 D2 3.13879 0.00007 0.00000 0.06859 0.06867 -3.07572 D3 0.89558 0.00000 0.00000 -0.00810 -0.00907 0.88651 D4 -0.00029 0.00006 0.00000 -0.03461 -0.03470 -0.03499 D5 3.13456 0.00011 0.00000 -0.04182 -0.04183 3.09273 D6 -3.13626 -0.00011 0.00000 -0.07102 -0.07107 3.07586 D7 -0.00142 -0.00007 0.00000 -0.07823 -0.07820 -0.07962 D8 -2.19763 -0.00014 0.00000 -0.11454 -0.11452 -2.31215 D9 0.93721 -0.00009 0.00000 -0.12175 -0.12165 0.81556 D10 -2.13751 -0.00022 0.00000 0.17252 0.17358 -1.96394 D11 -0.73761 -0.00015 0.00000 0.08388 0.08321 -0.65441 D12 1.78815 -0.00025 0.00000 0.11077 0.11039 1.89854 D13 -0.00233 0.00005 0.00000 -0.03068 -0.03101 -0.03333 D14 3.13973 0.00004 0.00000 -0.01632 -0.01662 3.12310 D15 0.00219 -0.00001 0.00000 0.00908 0.00914 0.01133 D16 -3.13968 -0.00002 0.00000 0.01954 0.01962 -3.12006 D17 -3.13998 0.00000 0.00000 -0.00894 -0.00907 3.13413 D18 0.00134 -0.00001 0.00000 0.00152 0.00141 0.00274 D19 -0.00113 -0.00003 0.00000 0.01517 0.01532 0.01420 D20 -3.13524 -0.00008 0.00000 0.02322 0.02335 -3.11189 D21 3.14077 -0.00002 0.00000 0.00350 0.00349 -3.13892 D22 0.00666 -0.00007 0.00000 0.01155 0.01152 0.01818 D23 -0.31976 -0.00005 0.00000 0.08469 0.08467 -0.23509 D24 1.80927 -0.00001 0.00000 0.08492 0.08507 1.89433 D25 -2.45989 0.00005 0.00000 0.10090 0.10091 -2.35897 D26 2.85747 -0.00004 0.00000 0.05995 0.05985 2.91732 D27 -1.29669 0.00001 0.00000 0.06019 0.06024 -1.23645 D28 0.71735 0.00007 0.00000 0.07617 0.07609 0.79343 D29 0.03054 0.00005 0.00000 -0.06769 -0.06773 -0.03719 D30 -3.10944 -0.00002 0.00000 -0.05832 -0.05837 3.11537 D31 3.13442 0.00003 0.00000 -0.04134 -0.04140 3.09301 D32 -0.00557 -0.00004 0.00000 -0.03197 -0.03205 -0.03762 D33 0.44468 0.00003 0.00000 -0.04386 -0.04389 0.40079 D34 2.59045 0.00002 0.00000 -0.05112 -0.05116 2.53929 D35 -1.66546 0.00002 0.00000 -0.04940 -0.04936 -1.71482 D36 -1.66332 -0.00002 0.00000 -0.06865 -0.06860 -1.73192 D37 0.48245 -0.00004 0.00000 -0.07591 -0.07586 0.40658 D38 2.50973 -0.00003 0.00000 -0.07419 -0.07407 2.43566 D39 2.58905 0.00001 0.00000 -0.06859 -0.06871 2.52034 D40 -1.54837 -0.00001 0.00000 -0.07585 -0.07598 -1.62435 D41 0.47891 0.00000 0.00000 -0.07413 -0.07418 0.40473 D42 -1.54391 0.00004 0.00000 -0.37104 -0.37059 -1.91450 D43 0.63791 0.00007 0.00000 -0.35878 -0.35907 0.27884 D44 2.69379 -0.00004 0.00000 -0.36677 -0.36692 2.32686 D45 -0.32716 0.00003 0.00000 -0.01269 -0.01264 -0.33980 D46 2.86681 0.00004 0.00000 -0.01336 -0.01336 2.85345 D47 -2.46785 0.00004 0.00000 -0.01440 -0.01433 -2.48218 D48 0.72612 0.00005 0.00000 -0.01507 -0.01505 0.71107 D49 1.79882 0.00003 0.00000 -0.01095 -0.01096 1.78786 D50 -1.29040 0.00004 0.00000 -0.01162 -0.01168 -1.30207 D51 0.03813 -0.00005 0.00000 0.03429 0.03426 0.07240 D52 -3.10335 -0.00001 0.00000 -0.00047 -0.00056 -3.10391 D53 3.12439 -0.00006 0.00000 0.03514 0.03516 -3.12364 D54 -0.01710 -0.00002 0.00000 0.00038 0.00033 -0.01676 D55 0.12586 0.00002 0.00000 0.00550 0.00539 0.13125 D56 -3.01727 0.00009 0.00000 -0.00345 -0.00353 -3.02080 D57 -3.01583 -0.00002 0.00000 0.03873 0.03864 -2.97719 D58 0.12422 0.00005 0.00000 0.02978 0.02972 0.15394 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.999323 0.001800 NO RMS Displacement 0.313869 0.001200 NO Predicted change in Energy= 4.724276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.371929 -1.739575 0.617421 2 8 0 -4.676080 -1.907857 0.100995 3 6 0 -4.713563 -1.336247 -1.182434 4 6 0 -3.369303 -0.739450 -1.462599 5 6 0 -2.579185 -0.967775 -0.392877 6 1 0 -3.166188 -0.218345 -2.399968 7 1 0 -1.545928 -0.670838 -0.202328 8 8 0 -5.767227 -1.410476 -1.785922 9 8 0 -3.138242 -2.241479 1.701548 10 6 0 1.435501 2.078829 1.315906 11 6 0 0.287011 2.172456 0.382702 12 6 0 0.320326 1.182443 -0.769170 13 6 0 1.140636 -0.030583 -0.521867 14 6 0 2.088295 -0.082050 0.429139 15 6 0 2.285647 1.041537 1.323829 16 1 0 -0.728292 0.866965 -1.016905 17 1 0 -0.668940 2.019009 0.961637 18 1 0 0.257914 3.214667 -0.037452 19 1 0 1.548968 2.915785 2.021140 20 1 0 0.962585 -0.878292 -1.200705 21 1 0 2.715435 -0.972003 0.583432 22 1 0 3.147477 0.998027 2.006266 23 1 0 0.727617 1.694837 -1.685410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412736 0.000000 3 C 2.280818 1.405465 0.000000 4 C 2.307973 2.348972 1.497228 0.000000 5 C 1.498272 2.350453 2.305372 1.349343 0.000000 6 H 3.385425 3.374765 2.264169 1.091542 2.221403 7 H 2.269024 3.379360 3.381906 2.217587 1.091834 8 O 3.409079 2.235721 1.216519 2.510947 3.507160 9 O 1.217312 2.244552 3.408582 3.510172 2.514256 10 C 6.178954 7.397371 7.464277 6.224864 5.321601 11 C 5.361615 6.431219 6.306059 5.025233 4.321765 12 C 4.908519 5.938956 5.643989 4.217568 3.629352 13 C 4.958011 6.143801 6.034298 4.661225 3.838233 14 C 5.709368 7.014130 7.101792 5.813453 4.821368 15 C 6.343640 7.658974 7.805392 6.550921 5.536335 16 H 4.056339 4.953217 4.556745 3.123163 2.679829 17 H 4.642369 5.676104 5.675716 4.558287 3.795342 18 H 6.176498 7.113629 6.836474 5.551828 5.066387 19 H 6.917950 8.105905 8.219608 7.048871 6.160452 20 H 4.778640 5.877837 5.694621 4.342018 3.633831 21 H 6.135660 7.466127 7.644669 6.423734 5.383883 22 H 7.205971 8.560506 8.798443 7.584213 6.512674 23 H 5.822756 6.735769 6.248751 4.770760 4.437914 6 7 8 9 10 6 H 0.000000 7 H 2.767600 0.000000 8 O 2.926369 4.568830 0.000000 9 O 4.573432 2.937196 4.445737 0.000000 10 C 6.345098 4.330660 8.583466 6.303405 0.000000 11 C 5.038230 3.433110 7.361666 5.740604 1.482790 12 C 4.096033 2.690513 6.694424 5.457964 2.528768 13 C 4.702260 2.780226 7.156851 5.304755 2.813178 14 C 5.969256 3.735371 8.269247 5.796451 2.425262 15 C 6.721344 4.465686 8.973946 6.351334 1.341188 16 H 3.005677 1.922732 5.582919 4.781241 3.404794 17 H 4.747882 3.059281 6.730749 4.979627 2.134890 18 H 5.393656 4.286978 7.794320 6.657892 2.123303 19 H 7.183430 5.233169 9.313269 6.976350 1.100330 20 H 4.349773 2.707846 6.776140 5.205586 3.911719 21 H 6.637933 4.343654 8.818257 6.093216 3.388558 22 H 7.794666 5.448949 9.982662 7.077960 2.139063 23 H 4.396882 3.600688 7.199727 6.473865 3.107482 11 12 13 14 15 11 C 0.000000 12 C 1.519225 0.000000 13 C 2.529881 1.485092 0.000000 14 C 2.886101 2.482056 1.343547 0.000000 15 C 2.481783 2.874541 2.422206 1.449782 0.000000 16 H 2.166575 1.122719 2.131560 3.305274 3.820123 17 H 1.128075 2.161985 3.110655 3.507185 3.133084 18 H 1.124091 2.160843 3.397867 3.799519 3.269141 19 H 2.197625 3.507117 3.913400 3.436911 2.131136 20 H 3.502947 2.201214 1.100515 2.134857 3.436496 21 H 3.978085 3.493954 2.141950 1.099603 2.187979 22 H 3.492494 3.966086 3.387758 2.185352 1.100166 23 H 2.167796 1.126024 2.121672 3.078976 3.451054 16 17 18 19 20 16 H 0.000000 17 H 2.290274 0.000000 18 H 2.728303 1.812963 0.000000 19 H 4.314313 2.616461 2.448255 0.000000 20 H 2.436959 3.966352 4.313007 5.011901 0.000000 21 H 4.219258 4.532459 4.894192 4.306106 2.502880 22 H 4.917147 4.086404 4.176105 2.496647 4.310335 23 H 1.803315 3.010367 2.290473 3.987962 2.628905 21 22 23 21 H 0.000000 22 H 2.468226 0.000000 23 H 4.026301 4.468751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.129299 -1.173725 0.128746 2 8 0 -3.457291 -0.716180 0.280125 3 6 0 -3.483758 0.654556 -0.029253 4 6 0 -2.085348 1.084006 -0.348183 5 6 0 -1.282207 0.004812 -0.243147 6 1 0 -1.855916 2.120856 -0.600705 7 1 0 -0.201834 -0.086250 -0.371999 8 8 0 -4.564305 1.210178 0.030903 9 8 0 -1.933713 -2.364403 0.289618 10 6 0 3.857955 -0.024313 1.134285 11 6 0 2.702845 0.904855 1.166439 12 6 0 2.126155 1.251012 -0.195783 13 6 0 2.409984 0.256184 -1.261268 14 6 0 3.405489 -0.641164 -1.167163 15 6 0 4.198028 -0.727104 0.043771 16 1 0 1.014390 1.378945 -0.105727 17 1 0 1.885737 0.451859 1.798642 18 1 0 3.027802 1.854262 1.673004 19 1 0 4.425094 -0.115953 2.072731 20 1 0 1.785245 0.327232 -2.164477 21 1 0 3.631618 -1.351896 -1.975156 22 1 0 5.072592 -1.394385 0.028323 23 1 0 2.538684 2.243858 -0.530458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6356981 0.2850358 0.2663912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 411.1978885119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997476 0.070210 0.005715 -0.008909 Ang= 8.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.933658967210E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9980 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 -0.001691173 -0.001213019 -0.002353025 2 8 0.000070447 -0.003715608 0.004590342 3 6 0.001256002 0.001756233 0.001446674 4 6 -0.000357767 0.000378543 -0.000629471 5 6 -0.001145204 0.000068624 0.000696721 6 1 0.000771836 -0.000368367 0.000910113 7 1 0.000894573 -0.002004002 0.000566534 8 8 -0.000030822 0.000087563 -0.001364630 9 8 -0.000946819 0.002709778 -0.002728931 10 6 -0.000463869 0.001404220 -0.000189921 11 6 -0.001657694 -0.000314037 0.000680123 12 6 0.002868330 -0.002003681 -0.000308350 13 6 0.001469113 0.000224458 -0.000992615 14 6 -0.002804747 0.000924937 0.000044910 15 6 0.001634726 -0.002244756 0.000309609 16 1 -0.000584412 0.002372364 -0.001301779 17 1 0.002303718 0.001333066 0.000740348 18 1 -0.001302917 0.000139925 0.000161465 19 1 -0.000254595 0.000706575 -0.000158173 20 1 -0.000092249 0.000355378 -0.000129249 21 1 0.000354963 0.000008358 -0.000385830 22 1 -0.000495521 -0.000144866 0.000586377 23 1 0.000204080 -0.000461687 -0.000191243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590342 RMS 0.001397617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008958245 RMS 0.001484949 Search for a saddle point. Step number 64 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 38 41 47 50 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 --- -0.00048 0.00428 0.00635 0.00984 0.01358 Eigenvalues --- 0.01706 0.01916 0.02312 0.02882 0.03369 Eigenvalues --- 0.03513 0.03662 0.03946 0.04325 0.05083 Eigenvalues --- 0.05675 0.06436 0.07944 0.08912 0.09908 Eigenvalues --- 0.10190 0.10973 0.11496 0.12405 0.12633 Eigenvalues --- 0.13731 0.14759 0.15498 0.15887 0.17305 Eigenvalues --- 0.18883 0.21554 0.22894 0.25303 0.27114 Eigenvalues --- 0.29740 0.30488 0.32069 0.32979 0.34321 Eigenvalues --- 0.35178 0.35699 0.36018 0.36631 0.37001 Eigenvalues --- 0.37293 0.38253 0.39635 0.42561 0.44850 Eigenvalues --- 0.45469 0.47271 0.52291 0.54771 0.67324 Eigenvalues --- 0.75955 0.76588 0.80203 0.97620 1.18900 Eigenvalues --- 1.39741 4.65618 6.68974 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D8 D9 1 0.49561 0.43911 0.31835 -0.28125 -0.27395 A3 A41 D44 R4 D43 1 0.20574 0.18214 -0.17531 0.15345 -0.15219 RFO step: Lambda0=8.655672946D-05 Lambda=-3.12603950D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17739423 RMS(Int)= 0.01039256 Iteration 2 RMS(Cart)= 0.04820846 RMS(Int)= 0.00049666 Iteration 3 RMS(Cart)= 0.00102152 RMS(Int)= 0.00018522 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00018522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66968 -0.00172 0.00000 -0.00508 -0.00517 2.66452 R2 2.83132 -0.00293 0.00000 -0.00272 -0.00282 2.82851 R3 2.30039 -0.00373 0.00000 -0.00218 -0.00218 2.29821 R4 8.77281 0.00246 0.00000 -0.18538 -0.18538 8.58743 R5 2.65594 0.00223 0.00000 0.00644 0.00648 2.66242 R6 2.82935 0.00001 0.00000 -0.00013 -0.00002 2.82934 R7 2.29889 0.00070 0.00000 0.00048 0.00048 2.29937 R8 2.54989 -0.00204 0.00000 -0.00139 -0.00135 2.54854 R9 2.06272 -0.00081 0.00000 -0.00263 -0.00263 2.06009 R10 2.06327 0.00040 0.00000 0.00424 0.00424 2.06751 R11 2.80207 -0.00021 0.00000 0.00139 0.00127 2.80333 R12 2.53448 0.00186 0.00000 0.00349 0.00340 2.53788 R13 2.07932 0.00041 0.00000 0.00063 0.00063 2.07995 R14 2.87092 0.00128 0.00000 0.00150 0.00149 2.87241 R15 2.13175 0.00014 0.00000 -0.00406 -0.00406 2.12769 R16 2.12422 0.00010 0.00000 -0.00072 -0.00072 2.12350 R17 2.80642 -0.00121 0.00000 -0.00378 -0.00370 2.80272 R18 2.12163 0.00017 0.00000 0.00313 0.00313 2.12476 R19 2.12788 0.00002 0.00000 0.00070 0.00070 2.12858 R20 2.53894 -0.00107 0.00000 -0.00153 -0.00142 2.53752 R21 2.07967 -0.00018 0.00000 -0.00045 -0.00045 2.07922 R22 2.73969 0.00014 0.00000 -0.00045 -0.00042 2.73927 R23 2.07795 0.00014 0.00000 0.00148 0.00148 2.07943 R24 2.07901 -0.00002 0.00000 -0.00049 -0.00049 2.07852 A1 1.87896 0.00266 0.00000 0.01172 0.01185 1.89080 A2 2.04166 -0.00109 0.00000 -0.00129 -0.00174 2.03992 A3 2.29300 0.00096 0.00000 -0.03609 -0.03643 2.25656 A4 2.36221 -0.00157 0.00000 -0.00977 -0.00976 2.35246 A5 0.82965 -0.00073 0.00000 0.00052 0.00148 0.83113 A6 1.72744 -0.00038 0.00000 0.00512 0.00471 1.73216 A7 1.88597 -0.00303 0.00000 -0.01047 -0.01078 1.87520 A8 1.88498 0.00091 0.00000 0.00486 0.00480 1.88979 A9 2.03900 0.00079 0.00000 0.00469 0.00465 2.04366 A10 2.35907 -0.00168 0.00000 -0.00929 -0.00932 2.34974 A11 1.88592 -0.00077 0.00000 -0.00037 -0.00042 1.88551 A12 2.11537 0.00134 0.00000 0.00938 0.00937 2.12474 A13 2.28183 -0.00058 0.00000 -0.00888 -0.00889 2.27294 A14 1.88801 0.00025 0.00000 -0.00437 -0.00459 1.88341 A15 2.12132 -0.00152 0.00000 0.00222 0.00230 2.12362 A16 2.27376 0.00128 0.00000 0.00231 0.00239 2.27615 A17 2.14542 -0.00061 0.00000 -0.00507 -0.00571 2.13971 A18 2.02108 -0.00031 0.00000 -0.00184 -0.00167 2.01940 A19 2.11664 0.00092 0.00000 0.00666 0.00682 2.12346 A20 2.00319 -0.00008 0.00000 -0.00055 -0.00091 2.00228 A21 1.90158 -0.00345 0.00000 -0.03047 -0.03031 1.87127 A22 1.89002 0.00121 0.00000 0.01919 0.01924 1.90926 A23 1.89553 0.00460 0.00000 0.02156 0.02168 1.91721 A24 1.89797 -0.00164 0.00000 -0.00017 -0.00014 1.89783 A25 1.87130 -0.00071 0.00000 -0.01042 -0.01044 1.86086 A26 2.00218 0.00041 0.00000 0.00166 0.00141 2.00359 A27 1.90703 -0.00062 0.00000 -0.00763 -0.00758 1.89944 A28 1.90534 -0.00014 0.00000 0.00160 0.00166 1.90700 A29 1.89984 0.00071 0.00000 0.01197 0.01209 1.91192 A30 1.88324 0.00010 0.00000 -0.00518 -0.00513 1.87812 A31 1.86101 -0.00052 0.00000 -0.00268 -0.00271 1.85830 A32 2.13977 -0.00023 0.00000 -0.00217 -0.00230 2.13747 A33 2.02315 -0.00021 0.00000 -0.00225 -0.00219 2.02097 A34 2.11908 0.00046 0.00000 0.00441 0.00447 2.12356 A35 2.09803 0.00098 0.00000 0.00727 0.00695 2.10498 A36 2.13247 -0.00062 0.00000 -0.00415 -0.00420 2.12827 A37 2.05219 -0.00034 0.00000 -0.00222 -0.00226 2.04993 A38 2.10536 -0.00047 0.00000 -0.00145 -0.00185 2.10351 A39 2.13035 0.00001 0.00000 -0.00132 -0.00112 2.12923 A40 2.04743 0.00047 0.00000 0.00282 0.00302 2.05044 A41 2.17181 0.00896 0.00000 0.02615 0.02615 2.19796 D1 0.04162 -0.00054 0.00000 -0.03046 -0.03021 0.01141 D2 -3.07572 -0.00063 0.00000 -0.05298 -0.05298 -3.12870 D3 0.88651 0.00050 0.00000 -0.00639 -0.00708 0.87942 D4 -0.03499 0.00019 0.00000 0.02506 0.02498 -0.01001 D5 3.09273 0.00054 0.00000 0.03556 0.03550 3.12823 D6 3.07586 0.00034 0.00000 0.05390 0.05387 3.12972 D7 -0.07962 0.00070 0.00000 0.06440 0.06439 -0.01523 D8 -2.31215 0.00106 0.00000 0.08682 0.08693 -2.22522 D9 0.81556 0.00141 0.00000 0.09731 0.09745 0.91301 D10 -1.96394 -0.00053 0.00000 -0.13166 -0.13126 -2.09520 D11 -0.65441 0.00224 0.00000 -0.06748 -0.06766 -0.72207 D12 1.89854 0.00084 0.00000 -0.09223 -0.09245 1.80609 D13 -0.03333 0.00064 0.00000 0.02485 0.02457 -0.00877 D14 3.12310 -0.00001 0.00000 0.01005 0.00971 3.13282 D15 0.01133 -0.00043 0.00000 -0.00881 -0.00879 0.00254 D16 -3.12006 -0.00053 0.00000 -0.02110 -0.02108 -3.14114 D17 3.13413 0.00043 0.00000 0.01015 0.01002 -3.13904 D18 0.00274 0.00033 0.00000 -0.00214 -0.00227 0.00047 D19 0.01420 0.00010 0.00000 -0.00992 -0.00977 0.00443 D20 -3.11189 -0.00026 0.00000 -0.02164 -0.02152 -3.13341 D21 -3.13892 0.00023 0.00000 0.00411 0.00407 -3.13485 D22 0.01818 -0.00014 0.00000 -0.00761 -0.00768 0.01050 D23 -0.23509 -0.00123 0.00000 -0.06261 -0.06262 -0.29771 D24 1.89433 0.00208 0.00000 -0.05806 -0.05795 1.83639 D25 -2.35897 0.00004 0.00000 -0.07634 -0.07639 -2.43537 D26 2.91732 -0.00106 0.00000 -0.03610 -0.03620 2.88111 D27 -1.23645 0.00225 0.00000 -0.03154 -0.03152 -1.26797 D28 0.79343 0.00021 0.00000 -0.04983 -0.04997 0.74346 D29 -0.03719 0.00139 0.00000 0.06625 0.06618 0.02899 D30 3.11537 0.00084 0.00000 0.05972 0.05967 -3.10815 D31 3.09301 0.00120 0.00000 0.03827 0.03815 3.13117 D32 -0.03762 0.00065 0.00000 0.03174 0.03164 -0.00598 D33 0.40079 0.00042 0.00000 0.01669 0.01665 0.41744 D34 2.53929 0.00116 0.00000 0.02766 0.02763 2.56692 D35 -1.71482 0.00011 0.00000 0.02108 0.02109 -1.69373 D36 -1.73192 0.00148 0.00000 0.04032 0.04033 -1.69158 D37 0.40658 0.00222 0.00000 0.05129 0.05131 0.45789 D38 2.43566 0.00117 0.00000 0.04470 0.04477 2.48043 D39 2.52034 0.00070 0.00000 0.04102 0.04092 2.56126 D40 -1.62435 0.00144 0.00000 0.05200 0.05190 -1.57245 D41 0.40473 0.00040 0.00000 0.04541 0.04536 0.45009 D42 -1.91450 0.00213 0.00000 0.25138 0.25177 -1.66273 D43 0.27884 0.00280 0.00000 0.24488 0.24469 0.52352 D44 2.32686 0.00290 0.00000 0.25033 0.25014 2.57700 D45 -0.33980 0.00069 0.00000 0.02765 0.02767 -0.31213 D46 2.85345 0.00008 0.00000 0.02775 0.02775 2.88119 D47 -2.48218 0.00067 0.00000 0.02726 0.02727 -2.45491 D48 0.71107 0.00006 0.00000 0.02737 0.02735 0.73841 D49 1.78786 0.00086 0.00000 0.02696 0.02694 1.81480 D50 -1.30207 0.00025 0.00000 0.02706 0.02702 -1.27506 D51 0.07240 -0.00085 0.00000 -0.02870 -0.02872 0.04367 D52 -3.10391 -0.00029 0.00000 0.00259 0.00251 -3.10141 D53 -3.12364 -0.00023 0.00000 -0.02901 -0.02901 3.13054 D54 -0.01676 0.00033 0.00000 0.00228 0.00222 -0.01455 D55 0.13125 -0.00018 0.00000 -0.01863 -0.01873 0.11252 D56 -3.02080 0.00035 0.00000 -0.01243 -0.01252 -3.03332 D57 -2.97719 -0.00070 0.00000 -0.04846 -0.04854 -3.02574 D58 0.15394 -0.00018 0.00000 -0.04226 -0.04234 0.11161 Item Value Threshold Converged? Maximum Force 0.008958 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.730510 0.001800 NO RMS Displacement 0.216114 0.001200 NO Predicted change in Energy=-1.803631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247291 -1.674910 0.751497 2 8 0 -4.547392 -1.877071 0.244575 3 6 0 -4.571460 -1.371005 -1.070073 4 6 0 -3.216550 -0.817113 -1.384862 5 6 0 -2.431503 -0.993997 -0.302639 6 1 0 -2.991488 -0.367151 -2.351976 7 1 0 -1.385648 -0.721303 -0.132837 8 8 0 -5.619407 -1.465493 -1.681148 9 8 0 -3.031243 -2.065838 1.882664 10 6 0 1.302636 1.979878 1.345254 11 6 0 0.275641 2.238430 0.306463 12 6 0 0.373813 1.346476 -0.920414 13 6 0 1.057152 0.049810 -0.693711 14 6 0 1.846885 -0.172669 0.369267 15 6 0 2.023653 0.847506 1.383767 16 1 0 -0.661370 1.161599 -1.318455 17 1 0 -0.731122 2.108938 0.793666 18 1 0 0.338424 3.311418 -0.021369 19 1 0 1.414627 2.762495 2.111037 20 1 0 0.918595 -0.708131 -1.479166 21 1 0 2.379284 -1.125391 0.509721 22 1 0 2.760908 0.652712 2.176425 23 1 0 0.935391 1.890396 -1.731309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410001 0.000000 3 C 2.272422 1.408894 0.000000 4 C 2.302345 2.355784 1.497220 0.000000 5 C 1.496782 2.357170 2.304453 1.348627 0.000000 6 H 3.377457 3.382717 2.268768 1.090151 2.215018 7 H 2.270931 3.387457 3.383773 2.220124 1.094078 8 O 3.404196 2.242102 1.216772 2.506372 3.505043 9 O 1.216158 2.240017 3.402017 3.502911 2.506807 10 C 5.866162 7.092981 7.181032 5.974926 5.050077 11 C 5.284253 6.340570 6.198165 4.938859 4.260073 12 C 5.003644 5.997226 5.644717 4.217528 3.705302 13 C 4.857109 6.000347 5.817356 4.415175 3.662401 14 C 5.324796 6.618709 6.686020 5.397283 4.408020 15 C 5.877516 7.204146 7.378254 6.155973 5.107202 16 H 4.360903 5.174722 4.665252 3.232438 2.968476 17 H 4.544270 5.545600 5.507423 4.414195 3.704239 18 H 6.190165 7.131784 6.865262 5.616203 5.127203 19 H 6.578175 7.781704 7.939680 6.817823 5.893198 20 H 4.823394 5.849335 5.545040 4.137656 3.562175 21 H 5.658513 6.972386 7.132245 5.915898 4.880662 22 H 6.598992 7.971393 8.270357 7.111481 5.984859 23 H 6.030801 6.939656 6.434234 4.968828 4.657982 6 7 8 9 10 6 H 0.000000 7 H 2.762014 0.000000 8 O 2.926144 4.569004 0.000000 9 O 4.562817 2.928823 4.445195 0.000000 10 C 6.133315 4.087542 8.303274 5.953078 0.000000 11 C 4.952826 3.422409 7.240251 5.652134 1.483460 12 C 4.038706 2.826958 6.663675 5.576338 2.529261 13 C 4.394904 2.622302 6.917196 5.275287 2.818298 14 C 5.554534 3.316984 7.849911 5.447072 2.425329 15 C 6.370464 4.047788 8.553364 5.855634 1.342988 16 H 2.972321 2.339997 5.622747 5.126384 3.409141 17 H 4.597318 3.049111 6.541910 4.889298 2.111179 18 H 5.481963 4.387219 7.814698 6.625322 2.137839 19 H 7.009068 5.001336 9.040696 6.567398 1.100661 20 H 4.020798 2.668766 6.584821 5.361576 3.917937 21 H 6.132653 3.840688 8.300279 5.660673 3.391163 22 H 7.391658 4.941107 9.465587 6.405141 2.139807 23 H 4.571884 3.842304 7.364094 6.666841 3.099696 11 12 13 14 15 11 C 0.000000 12 C 1.520016 0.000000 13 C 2.530052 1.483134 0.000000 14 C 2.878568 2.478109 1.342796 0.000000 15 C 2.480081 2.877533 2.426182 1.449557 0.000000 16 H 2.162849 1.124376 2.140022 3.304546 3.822304 17 H 1.125925 2.177223 3.106481 3.468713 3.086782 18 H 1.123708 2.161141 3.406860 3.816663 3.299283 19 H 2.197367 3.504012 3.918298 3.440320 2.137058 20 H 3.504866 2.197818 1.100278 2.136621 3.440574 21 H 3.972646 3.489603 2.139482 1.100388 2.186950 22 H 3.491104 3.971139 3.391749 2.186895 1.099907 23 H 2.170003 1.126396 2.116409 3.082123 3.460583 16 17 18 19 20 16 H 0.000000 17 H 2.315895 0.000000 18 H 2.702544 1.803932 0.000000 19 H 4.316718 2.601316 2.450854 0.000000 20 H 2.453164 3.977840 4.314922 5.018053 0.000000 21 H 4.221153 4.496236 4.912478 4.313981 2.502676 22 H 4.917839 4.028262 4.215144 2.503584 4.313856 23 H 1.803119 3.033237 2.302079 3.969112 2.610785 21 22 23 21 H 0.000000 22 H 2.466818 0.000000 23 H 4.025172 4.487177 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.029080 -1.185875 0.057181 2 8 0 -3.352651 -0.736174 0.241656 3 6 0 -3.361613 0.654367 0.015167 4 6 0 -1.966286 1.085321 -0.314997 5 6 0 -1.174528 -0.006055 -0.286505 6 1 0 -1.723344 2.125981 -0.530484 7 1 0 -0.099678 -0.107399 -0.463806 8 8 0 -4.430584 1.226047 0.120127 9 8 0 -1.828239 -2.376915 0.199052 10 6 0 3.674724 -0.290144 1.094556 11 6 0 2.708648 0.823942 1.256307 12 6 0 2.227504 1.442291 -0.046226 13 6 0 2.320234 0.552192 -1.228940 14 6 0 3.093806 -0.545253 -1.246314 15 6 0 3.841919 -0.939587 -0.069010 16 1 0 1.164324 1.783783 0.085119 17 1 0 1.830922 0.422394 1.836015 18 1 0 3.170526 1.629370 1.889295 19 1 0 4.225647 -0.579846 2.002307 20 1 0 1.753085 0.873290 -2.115421 21 1 0 3.184948 -1.179146 -2.141147 22 1 0 4.538773 -1.784577 -0.169905 23 1 0 2.834604 2.365282 -0.265968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5412430 0.3096723 0.2855077 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 414.1176814310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998874 -0.046989 -0.002622 0.006028 Ang= -5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948189398939E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9979 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 -0.000279235 0.000132271 0.000340185 2 8 0.000101145 -0.000156052 -0.000618133 3 6 -0.000042631 0.000062248 -0.000159511 4 6 -0.000020672 -0.000082096 -0.000145625 5 6 0.000350663 -0.000058417 0.000256338 6 1 -0.000117594 0.000211801 -0.000081962 7 1 0.000138872 -0.000012098 -0.000456469 8 8 0.000015638 0.000028313 0.000150892 9 8 0.000100230 -0.000170401 0.000758753 10 6 0.000307798 -0.000309803 -0.000157944 11 6 0.000536883 0.000413287 0.000789520 12 6 -0.000466839 0.000433999 -0.000405266 13 6 -0.000269472 -0.000025056 -0.000031821 14 6 -0.000044253 -0.000249058 0.000340212 15 6 -0.000283547 0.000181478 -0.000051416 16 1 0.000148144 -0.000153071 0.000057659 17 1 -0.000505185 -0.000277046 -0.000691014 18 1 0.000049939 0.000027447 0.000167557 19 1 0.000080313 -0.000022835 -0.000072443 20 1 0.000076811 -0.000063884 0.000041185 21 1 -0.000072192 0.000025191 0.000038623 22 1 0.000146289 0.000068762 -0.000110631 23 1 0.000048894 -0.000004980 0.000041311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789520 RMS 0.000269542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345924 RMS 0.000237135 Search for a saddle point. Step number 65 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 --- -0.00344 0.00535 0.00729 0.00864 0.01279 Eigenvalues --- 0.01657 0.01847 0.02307 0.02886 0.03407 Eigenvalues --- 0.03545 0.03718 0.03947 0.04324 0.05142 Eigenvalues --- 0.05635 0.06425 0.08018 0.08907 0.09877 Eigenvalues --- 0.10196 0.11070 0.11502 0.12411 0.12724 Eigenvalues --- 0.13678 0.14831 0.15532 0.15932 0.17268 Eigenvalues --- 0.18898 0.21596 0.22941 0.25680 0.27195 Eigenvalues --- 0.29767 0.30496 0.32073 0.32982 0.34307 Eigenvalues --- 0.35187 0.35702 0.36021 0.36634 0.37000 Eigenvalues --- 0.37298 0.38252 0.39646 0.42561 0.44882 Eigenvalues --- 0.45498 0.47286 0.52247 0.54795 0.67546 Eigenvalues --- 0.76013 0.76691 0.80320 0.97554 1.18901 Eigenvalues --- 1.39714 4.65951 6.72393 Eigenvectors required to have negative eigenvalues: D10 D12 D8 D9 D11 1 -0.50507 -0.44165 0.30581 0.30422 -0.27877 A3 A41 D44 R4 D43 1 -0.24240 -0.20913 0.16911 -0.16760 0.15870 RFO step: Lambda0=3.284755920D-05 Lambda=-1.07743450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05662079 RMS(Int)= 0.00100907 Iteration 2 RMS(Cart)= 0.00166061 RMS(Int)= 0.00003818 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00003818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 0.00018 0.00000 0.00046 0.00047 2.66498 R2 2.82851 0.00064 0.00000 0.00087 0.00088 2.82939 R3 2.29821 0.00078 0.00000 0.00043 0.00043 2.29864 R4 8.58743 -0.00010 0.00000 -0.01252 -0.01252 8.57491 R5 2.66242 -0.00007 0.00000 -0.00023 -0.00024 2.66218 R6 2.82934 -0.00008 0.00000 -0.00088 -0.00090 2.82844 R7 2.29937 -0.00009 0.00000 -0.00012 -0.00012 2.29925 R8 2.54854 0.00034 0.00000 0.00054 0.00054 2.54908 R9 2.06009 0.00014 0.00000 0.00035 0.00035 2.06043 R10 2.06751 0.00006 0.00000 -0.00005 -0.00005 2.06746 R11 2.80333 -0.00001 0.00000 -0.00053 -0.00053 2.80280 R12 2.53788 -0.00029 0.00000 -0.00015 -0.00015 2.53773 R13 2.07995 -0.00006 0.00000 -0.00015 -0.00015 2.07979 R14 2.87241 0.00007 0.00000 0.00198 0.00197 2.87439 R15 2.12769 -0.00001 0.00000 0.00008 0.00008 2.12777 R16 2.12350 -0.00002 0.00000 -0.00084 -0.00084 2.12266 R17 2.80272 0.00014 0.00000 0.00046 0.00046 2.80318 R18 2.12476 -0.00013 0.00000 -0.00034 -0.00034 2.12442 R19 2.12858 -0.00001 0.00000 -0.00072 -0.00072 2.12786 R20 2.53752 0.00015 0.00000 0.00029 0.00030 2.53781 R21 2.07922 0.00000 0.00000 -0.00014 -0.00014 2.07909 R22 2.73927 -0.00008 0.00000 -0.00001 0.00000 2.73926 R23 2.07943 -0.00005 0.00000 -0.00024 -0.00024 2.07919 R24 2.07852 0.00001 0.00000 0.00000 0.00000 2.07852 A1 1.89080 -0.00032 0.00000 -0.00089 -0.00095 1.88986 A2 2.03992 0.00016 0.00000 0.00057 0.00061 2.04053 A3 2.25656 -0.00013 0.00000 0.03315 0.03335 2.28991 A4 2.35246 0.00016 0.00000 0.00033 0.00034 2.35279 A5 0.83113 0.00019 0.00000 0.01449 0.01462 0.84575 A6 1.73216 -0.00001 0.00000 -0.02915 -0.02913 1.70303 A7 1.87520 0.00029 0.00000 0.00090 0.00090 1.87610 A8 1.88979 0.00002 0.00000 -0.00027 -0.00029 1.88950 A9 2.04366 -0.00013 0.00000 -0.00067 -0.00066 2.04300 A10 2.34974 0.00010 0.00000 0.00094 0.00094 2.35068 A11 1.88551 0.00004 0.00000 0.00047 0.00046 1.88597 A12 2.12474 -0.00012 0.00000 -0.00092 -0.00092 2.12382 A13 2.27294 0.00008 0.00000 0.00045 0.00046 2.27340 A14 1.88341 -0.00003 0.00000 -0.00007 -0.00006 1.88335 A15 2.12362 0.00045 0.00000 0.00417 0.00417 2.12778 A16 2.27615 -0.00042 0.00000 -0.00410 -0.00411 2.27204 A17 2.13971 -0.00002 0.00000 -0.00031 -0.00035 2.13936 A18 2.01940 0.00006 0.00000 0.00152 0.00154 2.02094 A19 2.12346 -0.00004 0.00000 -0.00110 -0.00108 2.12238 A20 2.00228 0.00012 0.00000 -0.00168 -0.00171 2.00057 A21 1.87127 0.00047 0.00000 0.00894 0.00892 1.88019 A22 1.90926 -0.00010 0.00000 -0.00029 -0.00029 1.90896 A23 1.91721 -0.00088 0.00000 -0.01370 -0.01367 1.90354 A24 1.89783 0.00010 0.00000 0.00231 0.00233 1.90016 A25 1.86086 0.00030 0.00000 0.00493 0.00491 1.86578 A26 2.00359 -0.00021 0.00000 -0.00279 -0.00283 2.00076 A27 1.89944 0.00014 0.00000 -0.00099 -0.00099 1.89845 A28 1.90700 0.00007 0.00000 0.00153 0.00154 1.90854 A29 1.91192 -0.00010 0.00000 -0.00232 -0.00231 1.90962 A30 1.87812 0.00011 0.00000 0.00275 0.00276 1.88087 A31 1.85830 0.00001 0.00000 0.00226 0.00226 1.86056 A32 2.13747 0.00001 0.00000 -0.00047 -0.00050 2.13697 A33 2.02097 0.00011 0.00000 0.00147 0.00148 2.02245 A34 2.12356 -0.00012 0.00000 -0.00094 -0.00092 2.12264 A35 2.10498 -0.00003 0.00000 -0.00093 -0.00095 2.10403 A36 2.12827 0.00003 0.00000 0.00077 0.00078 2.12905 A37 2.04993 0.00000 0.00000 0.00015 0.00016 2.05009 A38 2.10351 0.00007 0.00000 -0.00021 -0.00024 2.10327 A39 2.12923 -0.00002 0.00000 -0.00031 -0.00030 2.12893 A40 2.05044 -0.00005 0.00000 0.00053 0.00054 2.05099 A41 2.19796 -0.00135 0.00000 0.02612 0.02612 2.22407 D1 0.01141 -0.00015 0.00000 -0.01097 -0.01089 0.00052 D2 -3.12870 -0.00006 0.00000 -0.00991 -0.00989 -3.13859 D3 0.87942 -0.00011 0.00000 -0.00116 -0.00137 0.87805 D4 -0.01001 0.00016 0.00000 0.00717 0.00710 -0.00291 D5 3.12823 0.00012 0.00000 0.00603 0.00597 3.13420 D6 3.12972 0.00006 0.00000 0.00584 0.00583 3.13556 D7 -0.01523 0.00001 0.00000 0.00470 0.00471 -0.01052 D8 -2.22522 0.00011 0.00000 -0.03546 -0.03542 -2.26064 D9 0.91301 0.00007 0.00000 -0.03660 -0.03655 0.87647 D10 -2.09520 0.00017 0.00000 0.05504 0.05491 -2.04029 D11 -0.72207 -0.00003 0.00000 0.03198 0.03208 -0.68999 D12 1.80609 0.00005 0.00000 0.05731 0.05734 1.86343 D13 -0.00877 0.00008 0.00000 0.01064 0.01059 0.00182 D14 3.13282 0.00012 0.00000 0.01364 0.01361 -3.13676 D15 0.00254 0.00001 0.00000 -0.00628 -0.00626 -0.00373 D16 -3.14114 0.00005 0.00000 -0.00480 -0.00477 3.13727 D17 -3.13904 -0.00003 0.00000 -0.01003 -0.01004 3.13410 D18 0.00047 0.00001 0.00000 -0.00855 -0.00855 -0.00808 D19 0.00443 -0.00010 0.00000 -0.00052 -0.00049 0.00393 D20 -3.13341 -0.00006 0.00000 0.00073 0.00073 -3.13267 D21 -3.13485 -0.00015 0.00000 -0.00217 -0.00215 -3.13700 D22 0.01050 -0.00010 0.00000 -0.00092 -0.00093 0.00958 D23 -0.29771 0.00001 0.00000 -0.00522 -0.00522 -0.30293 D24 1.83639 -0.00069 0.00000 -0.01727 -0.01729 1.81910 D25 -2.43537 -0.00013 0.00000 -0.00683 -0.00683 -2.44220 D26 2.88111 0.00008 0.00000 -0.00865 -0.00865 2.87247 D27 -1.26797 -0.00062 0.00000 -0.02070 -0.02072 -1.28869 D28 0.74346 -0.00006 0.00000 -0.01026 -0.01026 0.73320 D29 0.02899 -0.00020 0.00000 -0.01062 -0.01062 0.01837 D30 -3.10815 -0.00008 0.00000 -0.01329 -0.01329 -3.12144 D31 3.13117 -0.00027 0.00000 -0.00693 -0.00694 3.12423 D32 -0.00598 -0.00015 0.00000 -0.00960 -0.00960 -0.01558 D33 0.41744 0.00010 0.00000 0.01643 0.01642 0.43387 D34 2.56692 -0.00007 0.00000 0.01064 0.01065 2.57757 D35 -1.69373 0.00005 0.00000 0.01363 0.01364 -1.68009 D36 -1.69158 0.00006 0.00000 0.01625 0.01623 -1.67535 D37 0.45789 -0.00011 0.00000 0.01047 0.01046 0.46835 D38 2.48043 0.00002 0.00000 0.01345 0.01345 2.49388 D39 2.56126 0.00013 0.00000 0.01664 0.01663 2.57788 D40 -1.57245 -0.00004 0.00000 0.01086 0.01085 -1.56160 D41 0.45009 0.00008 0.00000 0.01384 0.01384 0.46393 D42 -1.66273 0.00046 0.00000 0.02866 0.02871 -1.63403 D43 0.52352 0.00036 0.00000 0.02379 0.02377 0.54729 D44 2.57700 0.00018 0.00000 0.02211 0.02208 2.59908 D45 -0.31213 -0.00008 0.00000 -0.01353 -0.01353 -0.32566 D46 2.88119 -0.00004 0.00000 -0.01485 -0.01484 2.86635 D47 -2.45491 -0.00004 0.00000 -0.00842 -0.00842 -2.46333 D48 0.73841 0.00001 0.00000 -0.00973 -0.00973 0.72868 D49 1.81480 -0.00005 0.00000 -0.01137 -0.01138 1.80342 D50 -1.27506 -0.00001 0.00000 -0.01269 -0.01270 -1.28775 D51 0.04367 -0.00002 0.00000 -0.00172 -0.00172 0.04196 D52 -3.10141 0.00004 0.00000 -0.00426 -0.00426 -3.10567 D53 3.13054 -0.00006 0.00000 -0.00026 -0.00026 3.13028 D54 -0.01455 0.00000 0.00000 -0.00280 -0.00280 -0.01734 D55 0.11252 0.00019 0.00000 0.01477 0.01477 0.12729 D56 -3.03332 0.00009 0.00000 0.01732 0.01731 -3.01601 D57 -3.02574 0.00014 0.00000 0.01719 0.01720 -3.00854 D58 0.11161 0.00003 0.00000 0.01974 0.01974 0.13135 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.220826 0.001800 NO RMS Displacement 0.057222 0.001200 NO Predicted change in Energy=-3.790769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.283175 -1.625255 0.785603 2 8 0 -4.561329 -1.871999 0.243167 3 6 0 -4.546428 -1.429379 -1.094177 4 6 0 -3.185253 -0.882889 -1.392167 5 6 0 -2.435888 -0.995691 -0.276238 6 1 0 -2.931280 -0.482223 -2.373896 7 1 0 -1.397862 -0.704159 -0.090604 8 8 0 -5.575434 -1.556826 -1.730796 9 8 0 -3.105008 -1.948982 1.944504 10 6 0 1.322866 1.963711 1.354433 11 6 0 0.291759 2.258147 0.329767 12 6 0 0.374135 1.393530 -0.918942 13 6 0 1.027127 0.076941 -0.717434 14 6 0 1.818501 -0.180872 0.336503 15 6 0 2.027693 0.820669 1.363325 16 1 0 -0.664326 1.238014 -1.320471 17 1 0 -0.717511 2.117346 0.808672 18 1 0 0.362793 3.338120 0.029213 19 1 0 1.455523 2.729161 2.134025 20 1 0 0.864454 -0.666384 -1.512076 21 1 0 2.325726 -1.149221 0.461405 22 1 0 2.777073 0.604417 2.138863 23 1 0 0.948381 1.943410 -1.716301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410247 0.000000 3 C 2.273268 1.408766 0.000000 4 C 2.302906 2.355045 1.496745 0.000000 5 C 1.497249 2.356947 2.304667 1.348914 0.000000 6 H 3.378281 3.381945 2.267926 1.090334 2.215678 7 H 2.273887 3.388624 3.383278 2.218282 1.094051 8 O 3.404614 2.241488 1.216708 2.506357 3.505333 9 O 1.216386 2.240837 3.403126 3.503765 2.507625 10 C 5.866844 7.111352 7.208146 5.997506 5.054243 11 C 5.297995 6.373230 6.247681 4.992071 4.288911 12 C 5.039291 6.031001 5.675514 4.251502 3.744018 13 C 4.871888 5.995995 5.785797 4.372721 3.652076 14 C 5.321187 6.600822 6.642134 5.340289 4.374838 15 C 5.875511 7.205583 7.370285 6.137561 5.090273 16 H 4.415001 5.225302 4.715603 3.295216 3.036164 17 H 4.537645 5.568627 5.555241 4.464846 3.717639 18 H 6.204861 7.172035 6.934804 5.694372 5.167961 19 H 6.575290 7.806953 7.983618 6.856948 5.901437 20 H 4.837519 5.828679 5.480369 4.057263 3.539490 21 H 5.638394 6.928316 7.051583 5.820443 4.820856 22 H 6.597678 7.973609 8.259694 7.087283 5.963893 23 H 6.074616 6.982389 6.477320 5.017964 4.708011 6 7 8 9 10 6 H 0.000000 7 H 2.759356 0.000000 8 O 2.925730 4.568301 0.000000 9 O 4.564005 2.933530 4.445742 0.000000 10 C 6.162856 4.075295 8.336627 5.938301 0.000000 11 C 5.020697 3.436101 7.295470 5.643167 1.483177 12 C 4.069534 2.868173 6.690371 5.610361 2.528524 13 C 4.327299 2.623662 6.876766 5.316467 2.817799 14 C 5.476997 3.286524 7.799823 5.472917 2.425092 15 C 6.344743 4.021622 8.545970 5.861174 1.342909 16 H 3.034469 2.413024 5.665552 5.174354 3.410378 17 H 4.667684 3.038498 6.599079 4.850287 2.117687 18 H 5.587564 4.410701 7.894344 6.606620 2.137041 19 H 7.062463 4.987832 9.096201 6.536006 1.100580 20 H 3.896697 2.672093 6.504835 5.417530 3.917195 21 H 6.009986 3.790501 8.209763 5.686129 3.390217 22 H 7.357382 4.910497 9.455665 6.415333 2.139563 23 H 4.622542 3.893246 7.403514 6.706875 3.093550 11 12 13 14 15 11 C 0.000000 12 C 1.521060 0.000000 13 C 2.528844 1.483377 0.000000 14 C 2.877464 2.478120 1.342953 0.000000 15 C 2.479526 2.875964 2.425659 1.449555 0.000000 16 H 2.162881 1.124194 2.138400 3.305031 3.824121 17 H 1.125967 2.168007 3.088044 3.454867 3.086285 18 H 1.123263 2.163460 3.410880 3.820578 3.299894 19 H 2.198079 3.503416 3.917731 3.439642 2.136282 20 H 3.503319 2.198969 1.100205 2.136159 3.439823 21 H 3.970454 3.489935 2.139976 1.100262 2.186950 22 H 3.490621 3.968247 3.391013 2.187245 1.099906 23 H 2.171774 1.126014 2.118405 3.079560 3.451023 16 17 18 19 20 16 H 0.000000 17 H 2.304193 0.000000 18 H 2.699456 1.806904 0.000000 19 H 4.318660 2.617815 2.448494 0.000000 20 H 2.449614 3.954445 4.320102 5.017285 0.000000 21 H 4.220709 4.477985 4.916922 4.312396 2.502614 22 H 4.920535 4.033668 4.213371 2.502210 4.313050 23 H 1.804186 3.030006 2.309750 3.962273 2.619117 21 22 23 21 H 0.000000 22 H 2.468365 0.000000 23 H 4.025401 4.472058 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.035297 -1.188507 0.045765 2 8 0 -3.361569 -0.738369 0.210612 3 6 0 -3.363111 0.656359 0.012235 4 6 0 -1.963006 1.088107 -0.293615 5 6 0 -1.173752 -0.005568 -0.270695 6 1 0 -1.715382 2.131711 -0.489576 7 1 0 -0.096546 -0.102236 -0.435714 8 8 0 -4.430899 1.229535 0.120298 9 8 0 -1.838261 -2.381488 0.178322 10 6 0 3.694220 -0.399358 1.030517 11 6 0 2.746683 0.705225 1.316668 12 6 0 2.255636 1.453586 0.086849 13 6 0 2.300136 0.670493 -1.172196 14 6 0 3.054756 -0.431999 -1.308520 15 6 0 3.829983 -0.936918 -0.192595 16 1 0 1.203467 1.803365 0.272336 17 1 0 1.862077 0.266548 1.857812 18 1 0 3.228903 1.437326 2.018958 19 1 0 4.261700 -0.779147 1.893652 20 1 0 1.713182 1.074958 -2.010255 21 1 0 3.107871 -0.988390 -2.256246 22 1 0 4.522390 -1.768459 -0.389845 23 1 0 2.880677 2.378376 -0.061452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5390912 0.3090227 0.2850827 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 413.9611896443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.028347 -0.001531 0.001210 Ang= -3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.948420603796E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9979 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 0.000049445 -0.000216919 0.000045245 2 8 0.000133715 0.000066935 0.000071147 3 6 -0.000001721 0.000012780 0.000082231 4 6 0.000162713 0.000036185 -0.000103537 5 6 -0.000002288 0.000223642 0.000004213 6 1 -0.000049290 0.000116943 0.000018136 7 1 0.000145076 -0.000094913 -0.000217146 8 8 -0.000066471 -0.000124685 -0.000077011 9 8 -0.000080158 0.000055912 0.000123689 10 6 0.000207478 -0.000055586 -0.000050318 11 6 -0.000159851 -0.000808241 -0.000290119 12 6 -0.000124418 0.000339595 -0.000083667 13 6 -0.000051823 -0.000088473 0.000019531 14 6 -0.000159320 -0.000095926 0.000172744 15 6 -0.000134608 0.000101475 0.000039000 16 1 0.000140057 -0.000005222 -0.000088700 17 1 -0.000062023 0.000512495 0.000400248 18 1 -0.000118271 0.000034836 0.000111484 19 1 0.000049605 0.000120220 -0.000127198 20 1 0.000048155 0.000012907 -0.000051206 21 1 0.000063810 0.000033552 -0.000052911 22 1 -0.000070308 -0.000116036 0.000042854 23 1 0.000080497 -0.000061476 0.000011289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808241 RMS 0.000167341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712326 RMS 0.000179704 Search for a saddle point. Step number 66 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 --- 0.00195 0.00403 0.00605 0.00839 0.01169 Eigenvalues --- 0.01598 0.01818 0.02297 0.02888 0.03423 Eigenvalues --- 0.03547 0.03733 0.03944 0.04311 0.05126 Eigenvalues --- 0.05617 0.06419 0.08041 0.08876 0.09840 Eigenvalues --- 0.10188 0.11090 0.11501 0.12413 0.12745 Eigenvalues --- 0.13572 0.14783 0.15513 0.15872 0.17245 Eigenvalues --- 0.18900 0.21561 0.22907 0.25401 0.27048 Eigenvalues --- 0.29751 0.30481 0.32073 0.32981 0.34302 Eigenvalues --- 0.35185 0.35701 0.36011 0.36635 0.36999 Eigenvalues --- 0.37301 0.38243 0.39619 0.42544 0.44858 Eigenvalues --- 0.45515 0.47279 0.52223 0.54788 0.67427 Eigenvalues --- 0.76019 0.76570 0.80244 0.97527 1.18902 Eigenvalues --- 1.39702 4.65637 6.70243 Eigenvectors required to have negative eigenvalues: D10 D44 D43 D42 D12 1 -0.39228 0.36304 0.34928 0.34696 -0.31541 R4 D8 D9 D11 A3 1 -0.30682 0.25098 0.23971 -0.19370 -0.17589 RFO step: Lambda0=2.093988184D-03 Lambda=-8.13868468D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 Iteration 1 RMS(Cart)= 0.18318285 RMS(Int)= 0.01502074 Iteration 2 RMS(Cart)= 0.05418985 RMS(Int)= 0.00109196 Iteration 3 RMS(Cart)= 0.00189152 RMS(Int)= 0.00091016 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00091016 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66498 -0.00015 0.00000 0.00028 -0.00029 2.66469 R2 2.82939 0.00038 0.00000 0.00063 -0.00004 2.82935 R3 2.29864 0.00009 0.00000 -0.00010 -0.00010 2.29854 R4 8.57491 -0.00023 0.00000 0.23611 0.23611 8.81102 R5 2.66218 0.00001 0.00000 0.00035 0.00067 2.66285 R6 2.82844 0.00010 0.00000 0.00011 0.00087 2.82931 R7 2.29925 0.00011 0.00000 -0.00025 -0.00025 2.29899 R8 2.54908 0.00003 0.00000 0.00023 0.00039 2.54947 R9 2.06043 0.00002 0.00000 0.00010 0.00010 2.06053 R10 2.06746 0.00008 0.00000 -0.00170 -0.00170 2.06576 R11 2.80280 -0.00002 0.00000 -0.00186 -0.00196 2.80084 R12 2.53773 -0.00009 0.00000 0.00020 0.00015 2.53788 R13 2.07979 0.00000 0.00000 0.00024 0.00024 2.08003 R14 2.87439 0.00001 0.00000 0.00411 0.00407 2.87846 R15 2.12777 -0.00013 0.00000 -0.00220 -0.00220 2.12557 R16 2.12266 0.00000 0.00000 -0.00048 -0.00048 2.12218 R17 2.80318 0.00008 0.00000 -0.00152 -0.00147 2.80171 R18 2.12442 -0.00010 0.00000 0.00163 0.00163 2.12605 R19 2.12786 0.00000 0.00000 -0.00082 -0.00082 2.12704 R20 2.53781 0.00002 0.00000 -0.00087 -0.00077 2.53704 R21 2.07909 0.00002 0.00000 -0.00048 -0.00048 2.07860 R22 2.73926 -0.00001 0.00000 0.00017 0.00021 2.73948 R23 2.07919 -0.00001 0.00000 -0.00020 -0.00020 2.07899 R24 2.07852 0.00001 0.00000 -0.00001 -0.00001 2.07851 A1 1.88986 -0.00005 0.00000 0.00062 0.00260 1.89246 A2 2.04053 -0.00004 0.00000 0.00214 0.00071 2.04124 A3 2.28991 0.00003 0.00000 0.13436 0.13283 2.42274 A4 2.35279 0.00009 0.00000 -0.00281 -0.00350 2.34929 A5 0.84575 0.00004 0.00000 -0.00431 0.00268 0.84843 A6 1.70303 0.00000 0.00000 -0.06684 -0.06795 1.63508 A7 1.87610 0.00008 0.00000 -0.00059 -0.00199 1.87411 A8 1.88950 0.00003 0.00000 0.00025 0.00054 1.89004 A9 2.04300 -0.00004 0.00000 -0.00011 -0.00028 2.04272 A10 2.35068 0.00001 0.00000 -0.00018 -0.00036 2.35032 A11 1.88597 -0.00004 0.00000 0.00030 0.00042 1.88639 A12 2.12382 0.00000 0.00000 0.00089 0.00082 2.12465 A13 2.27340 0.00003 0.00000 -0.00119 -0.00125 2.27214 A14 1.88335 -0.00003 0.00000 -0.00067 -0.00183 1.88152 A15 2.12778 0.00020 0.00000 -0.00002 0.00054 2.12832 A16 2.27204 -0.00018 0.00000 0.00073 0.00129 2.27333 A17 2.13936 -0.00002 0.00000 0.00311 0.00273 2.14210 A18 2.02094 -0.00008 0.00000 -0.00068 -0.00050 2.02044 A19 2.12238 0.00010 0.00000 -0.00224 -0.00206 2.12032 A20 2.00057 0.00006 0.00000 0.00290 0.00268 2.00325 A21 1.88019 -0.00028 0.00000 0.01960 0.01964 1.89983 A22 1.90896 0.00003 0.00000 -0.00413 -0.00413 1.90483 A23 1.90354 0.00019 0.00000 -0.02828 -0.02815 1.87539 A24 1.90016 -0.00007 0.00000 -0.00281 -0.00272 1.89744 A25 1.86578 0.00006 0.00000 0.01371 0.01353 1.87930 A26 2.00076 -0.00010 0.00000 0.00314 0.00294 2.00370 A27 1.89845 0.00016 0.00000 -0.00314 -0.00309 1.89536 A28 1.90854 0.00001 0.00000 0.00136 0.00139 1.90994 A29 1.90962 -0.00010 0.00000 -0.00555 -0.00547 1.90415 A30 1.88087 0.00007 0.00000 0.00434 0.00436 1.88524 A31 1.86056 -0.00003 0.00000 -0.00030 -0.00031 1.86025 A32 2.13697 0.00002 0.00000 -0.00082 -0.00087 2.13609 A33 2.02245 -0.00001 0.00000 -0.00001 0.00000 2.02245 A34 2.12264 0.00000 0.00000 0.00119 0.00121 2.12384 A35 2.10403 0.00001 0.00000 0.00029 0.00020 2.10424 A36 2.12905 -0.00001 0.00000 0.00010 0.00009 2.12914 A37 2.05009 0.00001 0.00000 -0.00048 -0.00049 2.04960 A38 2.10327 0.00000 0.00000 0.00074 0.00051 2.10378 A39 2.12893 0.00007 0.00000 -0.00081 -0.00071 2.12822 A40 2.05099 -0.00008 0.00000 0.00006 0.00017 2.05116 A41 2.22407 -0.00171 0.00000 0.07167 0.07167 2.29575 D1 0.00052 0.00000 0.00000 -0.00476 -0.00320 -0.00268 D2 -3.13859 -0.00002 0.00000 0.01165 0.01231 -3.12628 D3 0.87805 0.00000 0.00000 -0.05012 -0.05424 0.82381 D4 -0.00291 0.00004 0.00000 -0.00730 -0.00872 -0.01163 D5 3.13420 0.00007 0.00000 0.00171 0.00056 3.13476 D6 3.13556 0.00007 0.00000 -0.02792 -0.02812 3.10743 D7 -0.01052 0.00009 0.00000 -0.01891 -0.01885 -0.02937 D8 -2.26064 -0.00003 0.00000 -0.19201 -0.19073 -2.45137 D9 0.87647 0.00000 0.00000 -0.18300 -0.18145 0.69501 D10 -2.04029 -0.00003 0.00000 0.29963 0.30113 -1.73916 D11 -0.68999 -0.00010 0.00000 0.14762 0.14563 -0.54436 D12 1.86343 0.00001 0.00000 0.24087 0.24135 2.10479 D13 0.00182 -0.00004 0.00000 0.01402 0.01287 0.01469 D14 -3.13676 -0.00005 0.00000 0.02388 0.02324 -3.11352 D15 -0.00373 0.00007 0.00000 -0.01900 -0.01875 -0.02248 D16 3.13727 0.00004 0.00000 -0.01450 -0.01395 3.12333 D17 3.13410 0.00009 0.00000 -0.03134 -0.03174 3.10236 D18 -0.00808 0.00006 0.00000 -0.02684 -0.02694 -0.03502 D19 0.00393 -0.00007 0.00000 0.01559 0.01626 0.02019 D20 -3.13267 -0.00010 0.00000 0.00558 0.00595 -3.12672 D21 -3.13700 -0.00004 0.00000 0.01057 0.01092 -3.12608 D22 0.00958 -0.00007 0.00000 0.00056 0.00060 0.01018 D23 -0.30293 -0.00016 0.00000 0.05364 0.05363 -0.24931 D24 1.81910 -0.00008 0.00000 0.03370 0.03368 1.85278 D25 -2.44220 -0.00015 0.00000 0.05845 0.05846 -2.38374 D26 2.87247 -0.00010 0.00000 0.04717 0.04714 2.91961 D27 -1.28869 -0.00002 0.00000 0.02723 0.02720 -1.26149 D28 0.73320 -0.00009 0.00000 0.05197 0.05197 0.78517 D29 0.01837 0.00011 0.00000 -0.04442 -0.04446 -0.02609 D30 -3.12144 0.00011 0.00000 -0.03854 -0.03858 3.12317 D31 3.12423 0.00004 0.00000 -0.03754 -0.03758 3.08665 D32 -0.01558 0.00005 0.00000 -0.03166 -0.03169 -0.04728 D33 0.43387 0.00006 0.00000 -0.02772 -0.02773 0.40613 D34 2.57757 -0.00002 0.00000 -0.03516 -0.03517 2.54240 D35 -1.68009 0.00004 0.00000 -0.03652 -0.03649 -1.71658 D36 -1.67535 0.00023 0.00000 -0.03404 -0.03403 -1.70938 D37 0.46835 0.00015 0.00000 -0.04149 -0.04146 0.42688 D38 2.49388 0.00021 0.00000 -0.04284 -0.04279 2.45109 D39 2.57788 0.00010 0.00000 -0.03323 -0.03332 2.54456 D40 -1.56160 0.00002 0.00000 -0.04068 -0.04076 -1.60236 D41 0.46393 0.00008 0.00000 -0.04203 -0.04209 0.42185 D42 -1.63403 0.00013 0.00000 -0.26731 -0.26699 -1.90102 D43 0.54729 0.00015 0.00000 -0.26897 -0.26910 0.27819 D44 2.59908 0.00020 0.00000 -0.27956 -0.27974 2.31934 D45 -0.32566 0.00007 0.00000 -0.00450 -0.00449 -0.33015 D46 2.86635 0.00005 0.00000 -0.01268 -0.01267 2.85368 D47 -2.46333 0.00000 0.00000 0.00165 0.00166 -2.46167 D48 0.72868 -0.00002 0.00000 -0.00653 -0.00652 0.72216 D49 1.80342 0.00006 0.00000 0.00255 0.00254 1.80596 D50 -1.28775 0.00004 0.00000 -0.00563 -0.00565 -1.29340 D51 0.04196 -0.00009 0.00000 0.01601 0.01601 0.05796 D52 -3.10567 0.00000 0.00000 -0.00052 -0.00054 -3.10621 D53 3.13028 -0.00007 0.00000 0.02461 0.02462 -3.12829 D54 -0.01734 0.00002 0.00000 0.00808 0.00807 -0.00927 D55 0.12729 0.00002 0.00000 0.00837 0.00833 0.13562 D56 -3.01601 0.00001 0.00000 0.00275 0.00270 -3.01331 D57 -3.00854 -0.00007 0.00000 0.02416 0.02415 -2.98439 D58 0.13135 -0.00007 0.00000 0.01854 0.01852 0.14986 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.818453 0.001800 NO RMS Displacement 0.229343 0.001200 NO Predicted change in Energy= 1.017007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.564852 -1.614359 0.714406 2 8 0 -4.805533 -1.923920 0.120059 3 6 0 -4.745679 -1.502116 -1.223115 4 6 0 -3.389036 -0.920068 -1.472839 5 6 0 -2.692678 -0.970742 -0.318438 6 1 0 -3.099888 -0.539223 -2.452785 7 1 0 -1.677777 -0.634651 -0.090402 8 8 0 -5.745895 -1.659909 -1.897447 9 8 0 -3.420682 -1.922736 1.882136 10 6 0 1.494039 2.040794 1.360806 11 6 0 0.350972 2.199567 0.430793 12 6 0 0.392343 1.292586 -0.792258 13 6 0 1.205763 0.063950 -0.628225 14 6 0 2.136231 -0.059691 0.331657 15 6 0 2.335471 0.995546 1.305472 16 1 0 -0.661360 1.003418 -1.060293 17 1 0 -0.602053 1.975699 0.984690 18 1 0 0.302295 3.267273 0.086134 19 1 0 1.600337 2.824464 2.126388 20 1 0 1.030567 -0.730229 -1.368815 21 1 0 2.758832 -0.961682 0.427147 22 1 0 3.189856 0.899423 1.991455 23 1 0 0.801265 1.866191 -1.670147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410094 0.000000 3 C 2.271770 1.409120 0.000000 4 C 2.301520 2.356164 1.497205 0.000000 5 C 1.497230 2.359022 2.305561 1.349120 0.000000 6 H 3.376864 3.383214 2.268893 1.090386 2.215280 7 H 2.273455 3.389597 3.383424 2.218334 1.093152 8 O 3.403058 2.241498 1.216575 2.506480 3.505761 9 O 1.216336 2.241145 3.402223 3.501743 2.505755 10 C 6.274580 7.546060 7.626463 6.375004 5.423819 11 C 5.473587 6.609785 6.512582 5.229111 4.458253 12 C 5.136122 6.180303 5.864747 4.433717 3.855452 13 C 5.232413 6.375519 6.182727 4.774289 4.045293 14 C 5.921642 7.190842 7.201291 5.875800 4.956914 15 C 6.478794 7.805282 7.923052 6.645191 5.637876 16 H 4.293318 5.209290 4.794358 3.363065 2.928124 17 H 4.662590 5.798609 5.842879 4.710859 3.840621 18 H 6.259383 7.282825 7.067053 5.795700 5.205219 19 H 6.955288 8.222389 8.379164 7.202069 6.229827 20 H 5.122439 6.140172 5.829413 4.424901 3.876041 21 H 6.363764 7.631503 7.702800 6.434902 5.502267 22 H 7.319565 8.683297 8.892332 7.654652 6.590700 23 H 6.071516 7.000426 6.504915 5.035950 4.699249 6 7 8 9 10 6 H 0.000000 7 H 2.759051 0.000000 8 O 2.926720 4.567949 0.000000 9 O 4.561639 2.930493 4.445328 0.000000 10 C 6.504163 4.395956 8.759456 6.335286 0.000000 11 C 5.265400 3.524239 7.582088 5.772795 1.482138 12 C 4.278849 2.914144 6.900481 5.659490 2.531646 13 C 4.715026 3.015311 7.273800 5.626085 2.819088 14 C 5.949791 3.880124 8.346108 6.062525 2.425612 15 C 6.784036 4.551061 9.089478 6.479368 1.342986 16 H 3.203934 2.158023 5.800572 4.983385 3.403471 17 H 4.937636 3.021081 6.927011 4.893657 2.130565 18 H 5.701787 4.379139 8.049368 6.634935 2.132907 19 H 7.373964 5.256012 9.500947 6.914203 1.100706 20 H 4.274592 2.996431 6.860335 5.639537 3.917168 21 H 6.541949 4.478650 8.844301 6.420827 3.389142 22 H 7.834657 5.511929 10.075782 7.188585 2.139215 23 H 4.649466 3.859463 7.439782 6.693245 3.114017 11 12 13 14 15 11 C 0.000000 12 C 1.523214 0.000000 13 C 2.532400 1.482601 0.000000 14 C 2.881184 2.476486 1.342546 0.000000 15 C 2.480517 2.874796 2.425551 1.449668 0.000000 16 H 2.163083 1.125056 2.134346 3.300643 3.818102 17 H 1.124801 2.147792 3.086176 3.473826 3.113302 18 H 1.123011 2.163116 3.404092 3.806874 3.283494 19 H 2.196918 3.510612 3.919696 3.438981 2.135244 20 H 3.504875 2.198074 1.099949 2.136286 3.439896 21 H 3.973827 3.488402 2.139569 1.100154 2.186649 22 H 3.490745 3.966070 3.390776 2.187454 1.099903 23 H 2.174363 1.125580 2.120683 3.081944 3.459209 16 17 18 19 20 16 H 0.000000 17 H 2.265128 0.000000 18 H 2.714400 1.814775 0.000000 19 H 4.311197 2.621908 2.458379 0.000000 20 H 2.441994 3.940366 4.315933 5.017662 0.000000 21 H 4.215663 4.498290 4.902543 4.308647 2.503189 22 H 4.914860 4.068233 4.192251 2.500112 4.313897 23 H 1.804320 3.004905 2.301418 3.996309 2.623886 21 22 23 21 H 0.000000 22 H 2.469120 0.000000 23 H 4.028348 4.477425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.223500 -1.179858 0.002712 2 8 0 -3.560799 -0.744520 0.105080 3 6 0 -3.554875 0.660898 0.003185 4 6 0 -2.140601 1.111929 -0.191807 5 6 0 -1.347112 0.020952 -0.175329 6 1 0 -1.886200 2.165159 -0.313985 7 1 0 -0.261603 -0.064479 -0.272038 8 8 0 -4.627344 1.226970 0.100285 9 8 0 -2.028810 -2.379459 0.052977 10 6 0 3.923059 -0.437191 1.021840 11 6 0 2.810985 0.480234 1.365872 12 6 0 2.272097 1.296271 0.198026 13 6 0 2.521141 0.707368 -1.139611 14 6 0 3.462168 -0.226722 -1.350264 15 6 0 4.236635 -0.755326 -0.244680 16 1 0 1.164577 1.435626 0.338498 17 1 0 1.956249 -0.123391 1.778473 18 1 0 3.150883 1.184976 2.171454 19 1 0 4.467880 -0.869585 1.874928 20 1 0 1.914385 1.112209 -1.962921 21 1 0 3.663676 -0.635622 -2.351531 22 1 0 5.075645 -1.424413 -0.485866 23 1 0 2.730154 2.324265 0.216580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6134452 0.2718364 0.2552581 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 408.3256236251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 -0.038742 0.005370 -0.002062 Ang= -4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.940623079143E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9980 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 0.000706351 -0.001405851 0.000428569 2 8 0.000766122 0.000935846 -0.000271958 3 6 -0.000068918 0.000347119 0.000190992 4 6 0.000170661 0.000715582 0.000139178 5 6 -0.000566062 -0.000360794 -0.000693568 6 1 -0.000238766 0.000140951 -0.000054023 7 1 -0.000397466 -0.000621224 0.000180612 8 8 0.000080315 -0.000589132 -0.000318872 9 8 -0.000414652 0.000546865 0.000613278 10 6 0.000287074 -0.000041637 0.000166824 11 6 -0.000868091 -0.003503568 -0.002904064 12 6 -0.000216444 0.000485650 -0.000209691 13 6 0.000575491 0.000321684 -0.000260162 14 6 -0.000123652 -0.000170244 0.000534263 15 6 -0.000365161 0.000072726 -0.000040130 16 1 0.000437887 0.000647943 -0.000574958 17 1 0.000306237 0.002292584 0.002901519 18 1 -0.000690733 0.000190438 0.000737326 19 1 0.000291096 0.000516410 -0.000599158 20 1 0.000259564 0.000013949 -0.000258168 21 1 0.000196499 0.000106280 -0.000179404 22 1 -0.000426990 -0.000453937 0.000468371 23 1 0.000299641 -0.000187642 0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503568 RMS 0.000835000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003459255 RMS 0.000581428 Search for a saddle point. Step number 67 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 64 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 --- 0.00045 0.00618 0.00804 0.00899 0.01217 Eigenvalues --- 0.01639 0.01828 0.02302 0.02874 0.03415 Eigenvalues --- 0.03557 0.03727 0.03965 0.04326 0.05145 Eigenvalues --- 0.05621 0.06414 0.08041 0.08831 0.09826 Eigenvalues --- 0.10136 0.11010 0.11494 0.12399 0.12737 Eigenvalues --- 0.13627 0.14472 0.15302 0.15693 0.17168 Eigenvalues --- 0.18882 0.21392 0.22827 0.23975 0.26606 Eigenvalues --- 0.29657 0.30439 0.32068 0.32979 0.34299 Eigenvalues --- 0.35168 0.35697 0.35994 0.36632 0.36998 Eigenvalues --- 0.37297 0.38221 0.39549 0.42549 0.44841 Eigenvalues --- 0.45479 0.47280 0.52202 0.54749 0.66674 Eigenvalues --- 0.75834 0.76246 0.79940 0.97515 1.18902 Eigenvalues --- 1.39646 4.63486 6.59903 Eigenvectors required to have negative eigenvalues: D10 D44 D12 D43 D42 1 -0.42205 0.33491 -0.33085 0.32737 0.32398 R4 D8 D9 D11 A3 1 -0.28872 0.26123 0.24553 -0.18382 -0.18240 RFO step: Lambda0=1.146790828D-03 Lambda=-3.07006280D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.19996660 RMS(Int)= 0.01303204 Iteration 2 RMS(Cart)= 0.03127709 RMS(Int)= 0.00147202 Iteration 3 RMS(Cart)= 0.00106104 RMS(Int)= 0.00143896 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00143896 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66469 -0.00044 0.00000 -0.00074 -0.00165 2.66305 R2 2.82935 -0.00019 0.00000 0.00252 0.00148 2.83083 R3 2.29854 0.00040 0.00000 0.00069 0.00069 2.29923 R4 8.81102 0.00019 0.00000 0.21356 0.21356 9.02458 R5 2.66285 0.00001 0.00000 0.00169 0.00218 2.66503 R6 2.82931 -0.00025 0.00000 -0.00077 0.00043 2.82974 R7 2.29899 0.00019 0.00000 -0.00010 -0.00010 2.29889 R8 2.54947 -0.00012 0.00000 -0.00031 -0.00004 2.54942 R9 2.06053 0.00003 0.00000 -0.00057 -0.00057 2.05996 R10 2.06576 -0.00052 0.00000 -0.00292 -0.00292 2.06284 R11 2.80084 0.00004 0.00000 -0.00100 -0.00100 2.79983 R12 2.53788 -0.00030 0.00000 0.00031 0.00040 2.53828 R13 2.08003 -0.00002 0.00000 0.00046 0.00046 2.08049 R14 2.87846 0.00026 0.00000 0.00284 0.00273 2.88119 R15 2.12557 0.00084 0.00000 -0.00271 -0.00271 2.12286 R16 2.12218 -0.00002 0.00000 -0.00027 -0.00027 2.12192 R17 2.80171 0.00041 0.00000 -0.00129 -0.00138 2.80033 R18 2.12605 -0.00044 0.00000 -0.00011 -0.00011 2.12594 R19 2.12704 0.00001 0.00000 -0.00009 -0.00009 2.12695 R20 2.53704 0.00012 0.00000 -0.00105 -0.00104 2.53601 R21 2.07860 0.00012 0.00000 0.00017 0.00017 2.07877 R22 2.73948 -0.00032 0.00000 -0.00073 -0.00063 2.73885 R23 2.07899 0.00001 0.00000 0.00002 0.00002 2.07901 R24 2.07851 0.00000 0.00000 -0.00010 -0.00010 2.07842 A1 1.89246 -0.00067 0.00000 -0.00057 0.00255 1.89501 A2 2.04124 0.00022 0.00000 0.00108 -0.00143 2.03981 A3 2.42274 -0.00044 0.00000 0.14389 0.14236 2.56510 A4 2.34929 0.00046 0.00000 -0.00064 -0.00120 2.34809 A5 0.84843 0.00032 0.00000 0.00582 0.01674 0.86517 A6 1.63508 0.00003 0.00000 -0.07533 -0.07727 1.55781 A7 1.87411 0.00056 0.00000 -0.00065 -0.00287 1.87124 A8 1.89004 -0.00018 0.00000 0.00107 0.00152 1.89156 A9 2.04272 0.00014 0.00000 -0.00233 -0.00263 2.04009 A10 2.35032 0.00004 0.00000 0.00099 0.00064 2.35096 A11 1.88639 -0.00035 0.00000 -0.00104 -0.00085 1.88554 A12 2.12465 -0.00003 0.00000 -0.00081 -0.00091 2.12374 A13 2.27214 0.00038 0.00000 0.00185 0.00176 2.27390 A14 1.88152 0.00064 0.00000 0.00068 -0.00116 1.88036 A15 2.12832 -0.00074 0.00000 -0.00613 -0.00530 2.12302 A16 2.27333 0.00010 0.00000 0.00538 0.00626 2.27959 A17 2.14210 0.00030 0.00000 0.00245 0.00229 2.14438 A18 2.02044 -0.00041 0.00000 0.00021 0.00028 2.02072 A19 2.12032 0.00010 0.00000 -0.00281 -0.00273 2.11758 A20 2.00325 -0.00025 0.00000 0.00474 0.00440 2.00765 A21 1.89983 -0.00226 0.00000 -0.00237 -0.00226 1.89757 A22 1.90483 0.00037 0.00000 0.00229 0.00238 1.90721 A23 1.87539 0.00346 0.00000 -0.01063 -0.01054 1.86485 A24 1.89744 -0.00050 0.00000 -0.00101 -0.00091 1.89653 A25 1.87930 -0.00084 0.00000 0.00713 0.00707 1.88637 A26 2.00370 -0.00020 0.00000 0.00609 0.00559 2.00928 A27 1.89536 0.00043 0.00000 0.00045 0.00061 1.89598 A28 1.90994 -0.00014 0.00000 0.00101 0.00112 1.91105 A29 1.90415 0.00005 0.00000 -0.00669 -0.00654 1.89761 A30 1.88524 0.00008 0.00000 0.00087 0.00101 1.88625 A31 1.86025 -0.00022 0.00000 -0.00235 -0.00242 1.85783 A32 2.13609 0.00024 0.00000 0.00535 0.00501 2.14110 A33 2.02245 -0.00005 0.00000 -0.00438 -0.00422 2.01824 A34 2.12384 -0.00018 0.00000 -0.00071 -0.00055 2.12329 A35 2.10424 -0.00016 0.00000 0.00081 0.00064 2.10487 A36 2.12914 0.00006 0.00000 -0.00034 -0.00031 2.12883 A37 2.04960 0.00010 0.00000 -0.00016 -0.00013 2.04947 A38 2.10378 0.00008 0.00000 0.00087 0.00081 2.10459 A39 2.12822 0.00004 0.00000 0.00240 0.00241 2.13063 A40 2.05116 -0.00012 0.00000 -0.00320 -0.00319 2.04796 A41 2.29575 0.00051 0.00000 0.11093 0.11093 2.40668 D1 -0.00268 0.00011 0.00000 -0.01366 -0.01077 -0.01345 D2 -3.12628 -0.00021 0.00000 -0.00777 -0.00710 -3.13337 D3 0.82381 0.00006 0.00000 -0.09113 -0.09691 0.72690 D4 -0.01163 0.00010 0.00000 -0.00107 -0.00384 -0.01546 D5 3.13476 0.00001 0.00000 0.01382 0.01136 -3.13707 D6 3.10743 0.00049 0.00000 -0.00842 -0.00842 3.09901 D7 -0.02937 0.00040 0.00000 0.00648 0.00677 -0.02260 D8 -2.45137 0.00025 0.00000 -0.20477 -0.20157 -2.65294 D9 0.69501 0.00016 0.00000 -0.18987 -0.18638 0.50863 D10 -1.73916 0.00028 0.00000 0.33232 0.33463 -1.40452 D11 -0.54436 0.00002 0.00000 0.13907 0.13710 -0.40726 D12 2.10479 0.00041 0.00000 0.26039 0.26006 2.36484 D13 0.01469 -0.00026 0.00000 0.02229 0.02030 0.03499 D14 -3.11352 -0.00037 0.00000 0.03914 0.03796 -3.07556 D15 -0.02248 0.00034 0.00000 -0.02347 -0.02325 -0.04573 D16 3.12333 0.00013 0.00000 -0.02482 -0.02386 3.09947 D17 3.10236 0.00048 0.00000 -0.04461 -0.04545 3.05690 D18 -0.03502 0.00027 0.00000 -0.04597 -0.04606 -0.08108 D19 0.02019 -0.00026 0.00000 0.01453 0.01600 0.03619 D20 -3.12672 -0.00015 0.00000 -0.00208 -0.00109 -3.12781 D21 -3.12608 -0.00002 0.00000 0.01603 0.01666 -3.10943 D22 0.01018 0.00008 0.00000 -0.00058 -0.00043 0.00976 D23 -0.24931 -0.00098 0.00000 0.02721 0.02723 -0.22207 D24 1.85278 0.00165 0.00000 0.01494 0.01493 1.86771 D25 -2.38374 -0.00043 0.00000 0.02344 0.02348 -2.36026 D26 2.91961 -0.00098 0.00000 0.03338 0.03339 2.95299 D27 -1.26149 0.00164 0.00000 0.02111 0.02109 -1.24041 D28 0.78517 -0.00043 0.00000 0.02961 0.02963 0.81481 D29 -0.02609 0.00102 0.00000 0.00492 0.00491 -0.02118 D30 3.12317 0.00066 0.00000 -0.00568 -0.00573 3.11744 D31 3.08665 0.00101 0.00000 -0.00155 -0.00153 3.08512 D32 -0.04728 0.00065 0.00000 -0.01215 -0.01216 -0.05944 D33 0.40613 0.00008 0.00000 -0.05534 -0.05533 0.35080 D34 2.54240 0.00033 0.00000 -0.05949 -0.05952 2.48289 D35 -1.71658 0.00023 0.00000 -0.06150 -0.06145 -1.77803 D36 -1.70938 0.00061 0.00000 -0.04762 -0.04760 -1.75699 D37 0.42688 0.00086 0.00000 -0.05177 -0.05178 0.37510 D38 2.45109 0.00076 0.00000 -0.05378 -0.05372 2.39737 D39 2.54456 0.00001 0.00000 -0.04982 -0.04985 2.49471 D40 -1.60236 0.00026 0.00000 -0.05397 -0.05403 -1.65639 D41 0.42185 0.00016 0.00000 -0.05598 -0.05597 0.36588 D42 -1.90102 0.00005 0.00000 -0.23845 -0.23833 -2.13934 D43 0.27819 0.00054 0.00000 -0.24086 -0.24096 0.03723 D44 2.31934 0.00131 0.00000 -0.24386 -0.24388 2.07546 D45 -0.33015 0.00057 0.00000 0.05768 0.05772 -0.27243 D46 2.85368 0.00034 0.00000 0.05085 0.05086 2.90454 D47 -2.46167 0.00011 0.00000 0.05795 0.05802 -2.40364 D48 0.72216 -0.00011 0.00000 0.05112 0.05117 0.77333 D49 1.80596 0.00031 0.00000 0.06378 0.06375 1.86972 D50 -1.29340 0.00008 0.00000 0.05695 0.05690 -1.23650 D51 0.05796 -0.00056 0.00000 -0.02694 -0.02696 0.03100 D52 -3.10621 -0.00022 0.00000 -0.01011 -0.01015 -3.11636 D53 -3.12829 -0.00032 0.00000 -0.01980 -0.01978 3.13512 D54 -0.00927 0.00002 0.00000 -0.00297 -0.00297 -0.01224 D55 0.13562 -0.00022 0.00000 -0.00644 -0.00647 0.12915 D56 -3.01331 0.00013 0.00000 0.00373 0.00369 -3.00962 D57 -2.98439 -0.00054 0.00000 -0.02252 -0.02254 -3.00693 D58 0.14986 -0.00020 0.00000 -0.01235 -0.01237 0.13749 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.824408 0.001800 NO RMS Displacement 0.228511 0.001200 NO Predicted change in Energy= 7.328396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865901 -1.565019 0.688030 2 8 0 -5.073710 -1.961581 0.079880 3 6 0 -4.990892 -1.607397 -1.282680 4 6 0 -3.643253 -1.004344 -1.532672 5 6 0 -2.984976 -0.950695 -0.356298 6 1 0 -3.333496 -0.687903 -2.528763 7 1 0 -1.989950 -0.571822 -0.115501 8 8 0 -5.978195 -1.808444 -1.964395 9 8 0 -3.745904 -1.798196 1.876133 10 6 0 1.594868 2.062633 1.409551 11 6 0 0.424804 2.120605 0.502494 12 6 0 0.523641 1.235788 -0.735215 13 6 0 1.503769 0.128412 -0.640328 14 6 0 2.458653 0.084728 0.301608 15 6 0 2.548896 1.122429 1.309383 16 1 0 -0.492056 0.801786 -0.948807 17 1 0 -0.486941 1.788238 1.068365 18 1 0 0.263093 3.181942 0.173478 19 1 0 1.623626 2.825045 2.203269 20 1 0 1.422980 -0.646530 -1.416874 21 1 0 3.195090 -0.731327 0.347181 22 1 0 3.423751 1.104736 1.975707 23 1 0 0.794641 1.866505 -1.627167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409223 0.000000 3 C 2.269603 1.410275 0.000000 4 C 2.301183 2.358567 1.497432 0.000000 5 C 1.498013 2.361134 2.305025 1.349097 0.000000 6 H 3.376469 3.384615 2.268293 1.090083 2.215881 7 H 2.269645 3.388093 3.382363 2.220103 1.091606 8 O 3.399471 2.240671 1.216521 2.506974 3.504436 9 O 1.216701 2.239707 3.400662 3.501527 2.506197 10 C 6.595487 7.901408 8.005590 6.745438 5.759630 11 C 5.659363 6.861231 6.812827 5.518721 4.668726 12 C 5.397983 6.497529 6.228443 4.797617 4.151467 13 C 5.784945 6.939020 6.753242 5.345208 4.625362 14 C 6.547592 7.808523 7.801857 6.464048 5.580147 15 C 6.982698 8.314260 8.427286 7.137446 6.139713 16 H 4.434392 5.448481 5.114212 3.678729 3.104337 17 H 4.775600 6.006387 6.110919 4.952394 3.971347 18 H 6.312447 7.412560 7.256895 5.974569 5.282926 19 H 7.190515 8.501463 8.691963 7.507428 6.484351 20 H 5.765977 6.795337 6.486835 5.080172 4.543942 21 H 7.118203 8.364092 8.392512 7.097275 6.223843 22 H 7.869226 9.230563 9.422259 8.166975 7.122838 23 H 6.233469 7.211504 6.757149 5.286360 4.882338 6 7 8 9 10 6 H 0.000000 7 H 2.764494 0.000000 8 O 2.927209 4.566590 0.000000 9 O 4.561353 2.924718 4.442171 0.000000 10 C 6.882190 4.702877 9.149865 6.606629 0.000000 11 C 5.585790 3.669076 7.907045 5.885464 1.481608 12 C 4.668502 3.157474 7.283688 5.852625 2.535985 13 C 5.256586 3.601645 7.841196 6.132166 2.819842 14 C 6.492838 4.516094 8.938639 6.672411 2.426061 15 C 7.253358 5.049941 9.592649 6.962454 1.343200 16 H 3.576202 2.196563 6.159744 5.032666 3.392173 17 H 5.212819 3.038167 7.231018 4.912824 2.127353 18 H 5.934076 4.387534 8.272130 6.616107 2.134093 19 H 7.701038 5.474790 9.829869 7.093182 1.100948 20 H 4.884882 3.653388 7.511805 6.235992 3.918901 21 H 7.134100 5.208086 9.521172 7.187024 3.390510 22 H 8.316501 6.040874 10.602245 7.735689 2.140774 23 H 4.937549 3.998065 7.712994 6.805858 3.146504 11 12 13 14 15 11 C 0.000000 12 C 1.524661 0.000000 13 C 2.537526 1.481870 0.000000 14 C 2.884735 2.478753 1.341996 0.000000 15 C 2.481772 2.880085 2.425228 1.449337 0.000000 16 H 2.164760 1.124997 2.128828 3.283960 3.801265 17 H 1.123369 2.139948 3.104446 3.488035 3.117322 18 H 1.122870 2.163589 3.394937 3.798636 3.279751 19 H 2.196826 3.517156 3.920744 3.438448 2.134024 20 H 3.512458 2.194674 1.100039 2.135542 3.439387 21 H 3.978960 3.489666 2.138900 1.100165 2.186278 22 H 3.492282 3.972016 3.388684 2.185049 1.099851 23 H 2.176420 1.125532 2.120774 3.108672 3.500627 16 17 18 19 20 16 H 0.000000 17 H 2.245461 0.000000 18 H 2.737684 1.818182 0.000000 19 H 4.301774 2.611028 2.469509 0.000000 20 H 2.446235 3.968918 4.304852 5.019714 0.000000 21 H 4.198222 4.519477 4.892898 4.308404 2.501891 22 H 4.896744 4.072340 4.189579 2.500340 4.310409 23 H 1.802605 2.985712 2.292431 4.034632 2.598918 21 22 23 21 H 0.000000 22 H 2.464855 0.000000 23 H 4.050795 4.524734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.423553 -1.149378 -0.135885 2 8 0 -3.770159 -0.739416 -0.068842 3 6 0 -3.773440 0.666630 0.040236 4 6 0 -2.356138 1.147343 -0.009491 5 6 0 -1.551150 0.067266 -0.083583 6 1 0 -2.110374 2.208994 0.018386 7 1 0 -0.462824 -0.006260 -0.125328 8 8 0 -4.855115 1.204933 0.182122 9 8 0 -2.216929 -2.343627 -0.242822 10 6 0 4.064851 -0.682366 0.951749 11 6 0 2.884093 0.106822 1.373831 12 6 0 2.425861 1.165459 0.376884 13 6 0 2.890260 0.961388 -1.015462 14 6 0 3.887589 0.120607 -1.330702 15 6 0 4.540452 -0.667386 -0.304342 16 1 0 1.301413 1.200344 0.381096 17 1 0 2.018600 -0.592846 1.526614 18 1 0 3.104387 0.607946 2.354231 19 1 0 4.519085 -1.316974 1.728301 20 1 0 2.386756 1.572044 -1.779444 21 1 0 4.238723 -0.004626 -2.365779 22 1 0 5.431535 -1.241140 -0.598367 23 1 0 2.777380 2.179084 0.717212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533833 0.2395880 0.2266454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 402.1932683031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996229 -0.086497 0.006338 0.002235 Ang= -9.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.937178657404E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9980 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 0.000974362 -0.001530664 0.001725430 2 8 0.001346795 0.001854843 -0.001556074 3 6 -0.001139372 0.000922376 0.000697865 4 6 -0.000001632 0.000723860 0.000552728 5 6 -0.001066716 -0.002171450 -0.000485324 6 1 -0.000269877 0.000517612 -0.000202852 7 1 -0.000248589 0.000038853 -0.000078557 8 8 0.000527705 -0.001321171 -0.000737684 9 8 -0.000216461 0.000854643 0.000218434 10 6 0.000694880 -0.000463514 0.000725473 11 6 -0.000145559 -0.005060855 -0.004222299 12 6 0.000336906 0.001044820 -0.000366481 13 6 0.000371574 0.000214597 -0.000379483 14 6 0.000827331 0.000465313 -0.000040664 15 6 -0.000669409 0.000251736 -0.000335851 16 1 0.000064227 0.000564301 -0.000358300 17 1 -0.000867968 0.002899916 0.003789380 18 1 -0.000691621 0.000093315 0.001203608 19 1 0.000234548 0.000802862 -0.000960418 20 1 0.000106153 -0.000305086 -0.000105204 21 1 0.000031767 0.000053436 -0.000082383 22 1 -0.000630946 -0.000417025 0.000870677 23 1 0.000431901 -0.000032718 0.000127980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060855 RMS 0.001230144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004160009 RMS 0.000745318 Search for a saddle point. Step number 68 out of a maximum of 133 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 --- -0.00053 0.00624 0.00782 0.00888 0.01231 Eigenvalues --- 0.01639 0.01832 0.02300 0.02865 0.03399 Eigenvalues --- 0.03556 0.03719 0.03974 0.04322 0.05127 Eigenvalues --- 0.05615 0.06406 0.08016 0.08702 0.09787 Eigenvalues --- 0.10060 0.10910 0.11488 0.12386 0.12662 Eigenvalues --- 0.13548 0.13954 0.14886 0.15642 0.17065 Eigenvalues --- 0.18819 0.20923 0.22603 0.22788 0.26282 Eigenvalues --- 0.29532 0.30388 0.32064 0.32978 0.34293 Eigenvalues --- 0.35153 0.35694 0.35977 0.36625 0.36998 Eigenvalues --- 0.37291 0.38187 0.39490 0.42532 0.44791 Eigenvalues --- 0.45447 0.47275 0.52173 0.54698 0.65753 Eigenvalues --- 0.75366 0.76156 0.79711 0.97461 1.18898 Eigenvalues --- 1.39574 4.59250 6.49295 Eigenvectors required to have negative eigenvalues: D10 D43 D44 D42 D12 1 -0.41781 0.34554 0.34381 0.34111 -0.30536 R4 D8 D9 A3 D3 1 -0.29947 0.24927 0.23740 -0.17026 0.14336 RFO step: Lambda0=1.415153853D-04 Lambda=-3.69071213D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15463575 RMS(Int)= 0.00356729 Iteration 2 RMS(Cart)= 0.01436950 RMS(Int)= 0.00064774 Iteration 3 RMS(Cart)= 0.00007584 RMS(Int)= 0.00064662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66305 -0.00013 0.00000 0.00121 0.00080 2.66384 R2 2.83083 -0.00064 0.00000 0.00105 0.00057 2.83140 R3 2.29923 0.00003 0.00000 -0.00071 -0.00071 2.29852 R4 9.02458 0.00013 0.00000 0.14120 0.14120 9.16578 R5 2.66503 -0.00047 0.00000 -0.00211 -0.00189 2.66314 R6 2.82974 -0.00044 0.00000 0.00131 0.00187 2.83160 R7 2.29889 0.00020 0.00000 0.00011 0.00011 2.29900 R8 2.54942 -0.00013 0.00000 -0.00191 -0.00180 2.54763 R9 2.05996 0.00026 0.00000 -0.00002 -0.00002 2.05994 R10 2.06284 -0.00023 0.00000 -0.00094 -0.00094 2.06190 R11 2.79983 0.00007 0.00000 0.00078 0.00078 2.80061 R12 2.53828 -0.00094 0.00000 -0.00137 -0.00132 2.53697 R13 2.08049 -0.00013 0.00000 0.00002 0.00002 2.08051 R14 2.88119 0.00002 0.00000 0.00010 0.00003 2.88123 R15 2.12286 0.00193 0.00000 0.00101 0.00101 2.12387 R16 2.12192 -0.00016 0.00000 -0.00093 -0.00093 2.12099 R17 2.80033 0.00074 0.00000 -0.00015 -0.00020 2.80012 R18 2.12594 -0.00021 0.00000 0.00122 0.00122 2.12716 R19 2.12695 -0.00002 0.00000 -0.00038 -0.00038 2.12657 R20 2.53601 0.00041 0.00000 -0.00120 -0.00119 2.53482 R21 2.07877 0.00028 0.00000 0.00072 0.00072 2.07949 R22 2.73885 -0.00030 0.00000 -0.00021 -0.00015 2.73870 R23 2.07901 -0.00002 0.00000 0.00014 0.00014 2.07915 R24 2.07842 0.00003 0.00000 0.00019 0.00019 2.07861 A1 1.89501 -0.00134 0.00000 -0.00366 -0.00224 1.89277 A2 2.03981 0.00077 0.00000 0.00159 0.00043 2.04024 A3 2.56510 -0.00068 0.00000 0.07041 0.06948 2.63458 A4 2.34809 0.00058 0.00000 0.00247 0.00207 2.35016 A5 0.86517 0.00069 0.00000 0.00295 0.00785 0.87302 A6 1.55781 -0.00022 0.00000 -0.03665 -0.03730 1.52052 A7 1.87124 0.00133 0.00000 0.00273 0.00176 1.87300 A8 1.89156 -0.00075 0.00000 -0.00075 -0.00050 1.89106 A9 2.04009 0.00074 0.00000 0.00489 0.00475 2.04485 A10 2.35096 0.00002 0.00000 -0.00384 -0.00400 2.34696 A11 1.88554 -0.00009 0.00000 -0.00079 -0.00069 1.88485 A12 2.12374 -0.00012 0.00000 0.00169 0.00164 2.12537 A13 2.27390 0.00021 0.00000 -0.00088 -0.00094 2.27296 A14 1.88036 0.00088 0.00000 0.00267 0.00186 1.88222 A15 2.12302 -0.00038 0.00000 -0.00722 -0.00684 2.11619 A16 2.27959 -0.00048 0.00000 0.00447 0.00488 2.28447 A17 2.14438 0.00058 0.00000 0.00189 0.00173 2.14611 A18 2.02072 -0.00077 0.00000 -0.00173 -0.00165 2.01907 A19 2.11758 0.00019 0.00000 -0.00014 -0.00007 2.11752 A20 2.00765 -0.00040 0.00000 0.00298 0.00274 2.01039 A21 1.89757 -0.00228 0.00000 -0.01599 -0.01592 1.88165 A22 1.90721 0.00010 0.00000 0.00046 0.00050 1.90771 A23 1.86485 0.00416 0.00000 0.00594 0.00600 1.87085 A24 1.89653 -0.00024 0.00000 0.00521 0.00526 1.90179 A25 1.88637 -0.00136 0.00000 0.00142 0.00133 1.88771 A26 2.00928 -0.00012 0.00000 0.00521 0.00486 2.01414 A27 1.89598 0.00015 0.00000 -0.00093 -0.00081 1.89517 A28 1.91105 -0.00012 0.00000 -0.00026 -0.00018 1.91087 A29 1.89761 0.00017 0.00000 -0.00587 -0.00576 1.89185 A30 1.88625 -0.00001 0.00000 0.00081 0.00091 1.88716 A31 1.85783 -0.00006 0.00000 0.00071 0.00067 1.85849 A32 2.14110 0.00002 0.00000 0.00245 0.00217 2.14327 A33 2.01824 0.00019 0.00000 -0.00077 -0.00067 2.01756 A34 2.12329 -0.00020 0.00000 -0.00123 -0.00113 2.12215 A35 2.10487 -0.00022 0.00000 0.00211 0.00196 2.10684 A36 2.12883 0.00008 0.00000 -0.00192 -0.00186 2.12697 A37 2.04947 0.00014 0.00000 -0.00015 -0.00009 2.04938 A38 2.10459 0.00012 0.00000 0.00034 0.00025 2.10483 A39 2.13063 -0.00035 0.00000 -0.00116 -0.00112 2.12952 A40 2.04796 0.00023 0.00000 0.00082 0.00087 2.04883 A41 2.40668 0.00100 0.00000 0.07189 0.07189 2.47857 D1 -0.01345 0.00016 0.00000 -0.00094 0.00036 -0.01309 D2 -3.13337 -0.00025 0.00000 -0.01678 -0.01658 3.13323 D3 0.72690 -0.00010 0.00000 -0.08493 -0.08710 0.63980 D4 -0.01546 0.00021 0.00000 0.00367 0.00239 -0.01307 D5 -3.13707 -0.00017 0.00000 0.00750 0.00633 -3.13074 D6 3.09901 0.00072 0.00000 0.02345 0.02358 3.12259 D7 -0.02260 0.00033 0.00000 0.02728 0.02752 0.00491 D8 -2.65294 0.00031 0.00000 -0.10817 -0.10657 -2.75951 D9 0.50863 -0.00008 0.00000 -0.10434 -0.10263 0.40600 D10 -1.40452 0.00037 0.00000 0.18103 0.18218 -1.22235 D11 -0.40726 -0.00027 0.00000 0.03673 0.03607 -0.37119 D12 2.36484 0.00022 0.00000 0.12424 0.12376 2.48860 D13 0.03499 -0.00046 0.00000 -0.00190 -0.00276 0.03223 D14 -3.07556 -0.00081 0.00000 -0.01007 -0.01062 -3.08618 D15 -0.04573 0.00064 0.00000 0.00437 0.00440 -0.04133 D16 3.09947 0.00033 0.00000 -0.00038 0.00005 3.09952 D17 3.05690 0.00110 0.00000 0.01486 0.01445 3.07135 D18 -0.08108 0.00079 0.00000 0.01012 0.01010 -0.07098 D19 0.03619 -0.00048 0.00000 -0.00473 -0.00401 0.03218 D20 -3.12781 -0.00004 0.00000 -0.00921 -0.00865 -3.13646 D21 -3.10943 -0.00014 0.00000 0.00057 0.00084 -3.10859 D22 0.00976 0.00030 0.00000 -0.00391 -0.00380 0.00595 D23 -0.22207 -0.00103 0.00000 0.01304 0.01304 -0.20903 D24 1.86771 0.00238 0.00000 0.01093 0.01091 1.87863 D25 -2.36026 -0.00051 0.00000 0.00372 0.00375 -2.35651 D26 2.95299 -0.00125 0.00000 0.01263 0.01262 2.96562 D27 -1.24041 0.00216 0.00000 0.01051 0.01049 -1.22991 D28 0.81481 -0.00072 0.00000 0.00331 0.00334 0.81814 D29 -0.02118 0.00111 0.00000 0.01975 0.01975 -0.00143 D30 3.11744 0.00078 0.00000 0.02028 0.02027 3.13771 D31 3.08512 0.00132 0.00000 0.02016 0.02016 3.10529 D32 -0.05944 0.00098 0.00000 0.02069 0.02069 -0.03875 D33 0.35080 0.00018 0.00000 -0.04535 -0.04536 0.30544 D34 2.48289 0.00043 0.00000 -0.05010 -0.05013 2.43275 D35 -1.77803 0.00037 0.00000 -0.04991 -0.04989 -1.82792 D36 -1.75699 0.00033 0.00000 -0.03119 -0.03118 -1.78817 D37 0.37510 0.00058 0.00000 -0.03595 -0.03595 0.33915 D38 2.39737 0.00052 0.00000 -0.03576 -0.03571 2.36166 D39 2.49471 -0.00015 0.00000 -0.03862 -0.03865 2.45606 D40 -1.65639 0.00009 0.00000 -0.04338 -0.04342 -1.69981 D41 0.36588 0.00004 0.00000 -0.04319 -0.04318 0.32270 D42 -2.13934 -0.00066 0.00000 -0.16367 -0.16356 -2.30290 D43 0.03723 0.00006 0.00000 -0.16600 -0.16611 -0.12888 D44 2.07546 0.00125 0.00000 -0.15613 -0.15613 1.91932 D45 -0.27243 0.00035 0.00000 0.05020 0.05023 -0.22221 D46 2.90454 0.00011 0.00000 0.03577 0.03578 2.94032 D47 -2.40364 0.00012 0.00000 0.05229 0.05234 -2.35130 D48 0.77333 -0.00012 0.00000 0.03786 0.03789 0.81122 D49 1.86972 0.00011 0.00000 0.05408 0.05407 1.92378 D50 -1.23650 -0.00014 0.00000 0.03965 0.03962 -1.19688 D51 0.03100 -0.00031 0.00000 -0.01934 -0.01933 0.01167 D52 -3.11636 -0.00031 0.00000 -0.01086 -0.01086 -3.12722 D53 3.13512 -0.00004 0.00000 -0.00403 -0.00402 3.13110 D54 -0.01224 -0.00004 0.00000 0.00445 0.00445 -0.00780 D55 0.12915 -0.00043 0.00000 -0.01780 -0.01781 0.11134 D56 -3.00962 -0.00011 0.00000 -0.01830 -0.01831 -3.02792 D57 -3.00693 -0.00043 0.00000 -0.02590 -0.02591 -3.03284 D58 0.13749 -0.00011 0.00000 -0.02640 -0.02640 0.11109 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.649594 0.001800 NO RMS Displacement 0.163631 0.001200 NO Predicted change in Energy=-8.930088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021246 -1.575917 0.668637 2 8 0 -5.230283 -2.008430 0.087035 3 6 0 -5.191974 -1.650376 -1.275458 4 6 0 -3.870765 -1.001427 -1.555694 5 6 0 -3.186293 -0.932663 -0.396268 6 1 0 -3.593653 -0.672782 -2.557423 7 1 0 -2.196695 -0.530507 -0.173816 8 8 0 -6.182204 -1.889444 -1.940553 9 8 0 -3.874034 -1.791531 1.856611 10 6 0 1.621706 2.064779 1.440839 11 6 0 0.474395 2.049436 0.502851 12 6 0 0.662728 1.184521 -0.738559 13 6 0 1.751528 0.182851 -0.656159 14 6 0 2.678913 0.195712 0.312890 15 6 0 2.648198 1.203965 1.353479 16 1 0 -0.301989 0.644040 -0.948971 17 1 0 -0.416843 1.646431 1.056418 18 1 0 0.242090 3.100075 0.183590 19 1 0 1.569418 2.813332 2.246475 20 1 0 1.766730 -0.569952 -1.458643 21 1 0 3.488772 -0.548027 0.351753 22 1 0 3.493886 1.231726 2.056287 23 1 0 0.860149 1.843775 -1.628940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409645 0.000000 3 C 2.270606 1.409276 0.000000 4 C 2.302245 2.358157 1.498419 0.000000 5 C 1.498315 2.359820 2.304527 1.348147 0.000000 6 H 3.377270 3.384623 2.270188 1.090073 2.214514 7 H 2.265303 3.384517 3.382220 2.221230 1.091108 8 O 3.402339 2.243084 1.216578 2.505882 3.503674 9 O 1.216323 2.240057 3.400992 3.502585 2.507211 10 C 6.759725 8.085393 8.222340 6.967644 5.956213 11 C 5.777669 7.013026 6.997051 5.694365 4.806450 12 C 5.616034 6.753082 6.527054 5.098886 4.406199 13 C 6.178453 7.355252 7.208084 5.815656 5.068924 14 C 6.939550 8.213686 8.239038 6.915419 6.014713 15 C 7.257977 8.601966 8.747963 7.471540 6.455081 16 H 4.623607 5.691835 5.411366 3.976409 3.333268 17 H 4.850322 6.121022 6.253675 5.075811 4.053624 18 H 6.346354 7.486856 7.363739 6.063250 5.324755 19 H 7.280838 8.610953 8.834315 7.655355 6.605555 20 H 6.248036 7.308661 7.044461 5.654815 5.078645 21 H 7.586656 8.844476 8.900468 7.616213 6.727850 22 H 8.141600 9.512502 9.739158 8.501262 7.438037 23 H 6.387579 7.407929 6.997301 5.521058 5.059820 6 7 8 9 10 6 H 0.000000 7 H 2.766463 0.000000 8 O 2.925985 4.566437 0.000000 9 O 4.562226 2.919979 4.444737 0.000000 10 C 7.119011 4.891095 9.379270 6.726600 0.000000 11 C 5.772761 3.774746 8.111431 5.957729 1.482019 12 C 4.987447 3.381798 7.599154 6.014482 2.538557 13 C 5.737411 4.041040 8.299891 6.469865 2.820622 14 C 6.952559 4.953366 9.377914 7.019496 2.425566 15 C 7.601187 5.367868 9.919467 7.194834 1.342504 16 H 3.893095 2.360156 6.479097 5.153911 3.380873 17 H 5.341416 3.069268 7.397543 4.940856 2.116241 18 H 6.038256 4.388228 8.407071 6.608274 2.134444 19 H 7.866876 5.587726 9.986739 7.140583 1.100960 20 H 5.472806 4.166662 8.072103 6.655928 3.920439 21 H 7.657651 5.709734 10.029050 7.617204 3.390988 22 H 8.668719 6.360939 10.924429 7.966567 2.139582 23 H 5.199182 4.135081 7.976764 6.912090 3.170545 11 12 13 14 15 11 C 0.000000 12 C 1.524679 0.000000 13 C 2.541360 1.481762 0.000000 14 C 2.886568 2.479575 1.341366 0.000000 15 C 2.482701 2.884284 2.425971 1.449257 0.000000 16 H 2.164648 1.125643 2.124939 3.267885 3.783966 17 H 1.123902 2.144942 3.126791 3.498732 3.111028 18 H 1.122379 2.167174 3.390247 3.793435 3.279211 19 H 2.196096 3.519309 3.921464 3.438265 2.133370 20 H 3.518350 2.194429 1.100420 2.134631 3.439738 21 H 3.981973 3.489560 2.137308 1.100241 2.186206 22 H 3.492726 3.978549 3.390179 2.185622 1.099954 23 H 2.176151 1.125330 2.121209 3.129651 3.535718 16 17 18 19 20 16 H 0.000000 17 H 2.244898 0.000000 18 H 2.758773 1.819094 0.000000 19 H 4.291721 2.592899 2.469719 0.000000 20 H 2.452171 4.000735 4.300065 5.021299 0.000000 21 H 4.181241 4.534978 4.886499 4.309597 2.498688 22 H 4.877051 4.057773 4.191885 2.498244 4.310899 23 H 1.803410 2.980067 2.290317 4.057332 2.583984 21 22 23 21 H 0.000000 22 H 2.464343 0.000000 23 H 4.068602 4.570785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.541394 -1.120449 -0.189227 2 8 0 -3.897453 -0.737623 -0.148654 3 6 0 -3.933838 0.656231 0.056050 4 6 0 -2.524569 1.163400 0.100747 5 6 0 -1.697294 0.105543 -0.017803 6 1 0 -2.299522 2.224188 0.211847 7 1 0 -0.607722 0.048390 -0.026977 8 8 0 -5.029195 1.170985 0.179672 9 8 0 -2.308131 -2.303128 -0.351398 10 6 0 4.112732 -0.778687 0.950813 11 6 0 2.918389 0.017329 1.319978 12 6 0 2.567853 1.146102 0.356836 13 6 0 3.187596 1.051526 -0.985770 14 6 0 4.185468 0.200446 -1.267154 15 6 0 4.703787 -0.694188 -0.251614 16 1 0 1.449699 1.175771 0.230637 17 1 0 2.036914 -0.679263 1.350278 18 1 0 3.061126 0.445731 2.347516 19 1 0 4.475761 -1.478703 1.719124 20 1 0 2.789645 1.743803 -1.742945 21 1 0 4.643506 0.152365 -2.266363 22 1 0 5.592204 -1.289994 -0.507795 23 1 0 2.864254 2.132325 0.810574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781522 0.2211970 0.2097028 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 398.3573025086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.023994 0.004444 0.001950 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.938110240045E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9979 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 -0.000175330 0.000325053 0.000678074 2 8 0.000639985 0.001194000 -0.001153227 3 6 -0.000133160 0.000867658 -0.000289912 4 6 -0.000431593 0.000459693 0.000109867 5 6 0.000147376 -0.002871196 0.001062093 6 1 -0.000497462 0.000578449 -0.000242764 7 1 0.000038979 0.000567929 -0.000591303 8 8 0.000406828 -0.001132229 -0.000021116 9 8 0.000165382 0.000076777 0.000457578 10 6 0.000517373 0.000367707 0.000381662 11 6 0.001075395 -0.005520430 -0.002757907 12 6 -0.000335583 0.001137503 -0.000437352 13 6 -0.000579731 0.000013727 -0.000078411 14 6 0.001746829 0.000561457 0.000375672 15 6 -0.000325922 -0.000368642 -0.000418829 16 1 -0.000005772 0.000654717 -0.000266462 17 1 -0.001747373 0.002702316 0.002565232 18 1 -0.000712489 -0.000019055 0.000799219 19 1 0.000052580 0.000637230 -0.000688602 20 1 0.000084385 -0.000034771 -0.000123477 21 1 0.000049251 0.000057307 0.000034782 22 1 -0.000391930 -0.000314627 0.000466997 23 1 0.000411981 0.000059426 0.000138185 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520430 RMS 0.001098321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002680257 RMS 0.000555504 Search for a saddle point. Step number 69 out of a maximum of 133 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 --- 0.00059 0.00619 0.00771 0.00870 0.01220 Eigenvalues --- 0.01632 0.01833 0.02298 0.02859 0.03389 Eigenvalues --- 0.03554 0.03712 0.03980 0.04319 0.05101 Eigenvalues --- 0.05611 0.06399 0.07993 0.08593 0.09754 Eigenvalues --- 0.10009 0.10843 0.11482 0.12369 0.12573 Eigenvalues --- 0.13436 0.13580 0.14610 0.15625 0.16997 Eigenvalues --- 0.18756 0.20474 0.22291 0.22685 0.26142 Eigenvalues --- 0.29456 0.30370 0.32062 0.32977 0.34290 Eigenvalues --- 0.35144 0.35691 0.35969 0.36617 0.36998 Eigenvalues --- 0.37287 0.38155 0.39459 0.42520 0.44760 Eigenvalues --- 0.45419 0.47267 0.52156 0.54672 0.65163 Eigenvalues --- 0.75022 0.76141 0.79610 0.97390 1.18895 Eigenvalues --- 1.39530 4.54563 6.44034 Eigenvectors required to have negative eigenvalues: D10 D42 D43 D44 R4 1 -0.39622 0.37033 0.36401 0.36020 -0.30233 D12 D8 D9 D3 A3 1 -0.26073 0.21306 0.20565 0.15182 -0.13440 RFO step: Lambda0=6.474952144D-04 Lambda=-1.78930176D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.19880600 RMS(Int)= 0.01834259 Iteration 2 RMS(Cart)= 0.07709699 RMS(Int)= 0.00199842 Iteration 3 RMS(Cart)= 0.00264092 RMS(Int)= 0.00171687 Iteration 4 RMS(Cart)= 0.00000658 RMS(Int)= 0.00171687 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66384 -0.00010 0.00000 -0.00049 -0.00148 2.66236 R2 2.83140 -0.00038 0.00000 0.00060 -0.00053 2.83088 R3 2.29852 0.00045 0.00000 -0.00031 -0.00031 2.29821 R4 9.16578 -0.00016 0.00000 0.24730 0.24730 9.41308 R5 2.66314 -0.00036 0.00000 0.00082 0.00135 2.66449 R6 2.83160 -0.00072 0.00000 -0.00014 0.00117 2.83277 R7 2.29900 -0.00010 0.00000 -0.00032 -0.00032 2.29868 R8 2.54763 0.00068 0.00000 0.00019 0.00046 2.54809 R9 2.05994 0.00027 0.00000 0.00014 0.00014 2.06008 R10 2.06190 0.00012 0.00000 -0.00060 -0.00060 2.06130 R11 2.80061 0.00016 0.00000 -0.00028 -0.00032 2.80029 R12 2.53697 -0.00018 0.00000 -0.00051 -0.00039 2.53658 R13 2.08051 -0.00007 0.00000 0.00019 0.00019 2.08071 R14 2.88123 -0.00057 0.00000 -0.00122 -0.00139 2.87984 R15 2.12387 0.00153 0.00000 0.00013 0.00013 2.12400 R16 2.12099 -0.00010 0.00000 0.00064 0.00064 2.12163 R17 2.80012 0.00068 0.00000 -0.00023 -0.00033 2.79979 R18 2.12716 -0.00026 0.00000 0.00138 0.00138 2.12854 R19 2.12657 0.00000 0.00000 -0.00031 -0.00031 2.12626 R20 2.53482 0.00116 0.00000 0.00062 0.00068 2.53549 R21 2.07949 0.00011 0.00000 0.00076 0.00076 2.08025 R22 2.73870 -0.00052 0.00000 -0.00180 -0.00163 2.73707 R23 2.07915 0.00000 0.00000 0.00002 0.00002 2.07917 R24 2.07861 -0.00001 0.00000 0.00023 0.00023 2.07884 A1 1.89277 -0.00083 0.00000 0.00020 0.00349 1.89627 A2 2.04024 0.00053 0.00000 -0.00019 -0.00358 2.03666 A3 2.63458 -0.00036 0.00000 0.10547 0.10354 2.73812 A4 2.35016 0.00030 0.00000 0.00000 0.00009 2.35026 A5 0.87302 0.00048 0.00000 0.01958 0.02994 0.90296 A6 1.52052 -0.00016 0.00000 -0.05355 -0.05664 1.46388 A7 1.87300 0.00094 0.00000 -0.00077 -0.00311 1.86989 A8 1.89106 -0.00038 0.00000 0.00134 0.00192 1.89298 A9 2.04485 -0.00011 0.00000 -0.00172 -0.00200 2.04285 A10 2.34696 0.00050 0.00000 0.00046 0.00013 2.34709 A11 1.88485 -0.00003 0.00000 -0.00114 -0.00093 1.88392 A12 2.12537 -0.00033 0.00000 0.00040 0.00027 2.12564 A13 2.27296 0.00036 0.00000 0.00074 0.00062 2.27358 A14 1.88222 0.00033 0.00000 0.00062 -0.00128 1.88095 A15 2.11619 0.00059 0.00000 -0.00238 -0.00151 2.11467 A16 2.28447 -0.00090 0.00000 0.00161 0.00262 2.28709 A17 2.14611 0.00045 0.00000 0.00208 0.00170 2.14782 A18 2.01907 -0.00067 0.00000 -0.00317 -0.00298 2.01609 A19 2.11752 0.00022 0.00000 0.00120 0.00139 2.11890 A20 2.01039 -0.00011 0.00000 0.00693 0.00636 2.01675 A21 1.88165 -0.00099 0.00000 -0.01081 -0.01065 1.87100 A22 1.90771 -0.00010 0.00000 -0.00228 -0.00215 1.90555 A23 1.87085 0.00268 0.00000 0.00744 0.00760 1.87845 A24 1.90179 -0.00028 0.00000 0.00047 0.00067 1.90246 A25 1.88771 -0.00126 0.00000 -0.00220 -0.00233 1.88538 A26 2.01414 -0.00026 0.00000 0.00430 0.00348 2.01762 A27 1.89517 -0.00004 0.00000 -0.00188 -0.00164 1.89352 A28 1.91087 0.00002 0.00000 -0.00075 -0.00053 1.91034 A29 1.89185 0.00042 0.00000 -0.00431 -0.00406 1.88778 A30 1.88716 -0.00006 0.00000 0.00082 0.00108 1.88824 A31 1.85849 -0.00006 0.00000 0.00166 0.00156 1.86005 A32 2.14327 0.00026 0.00000 0.00517 0.00461 2.14788 A33 2.01756 -0.00010 0.00000 -0.00355 -0.00333 2.01423 A34 2.12215 -0.00017 0.00000 -0.00131 -0.00109 2.12107 A35 2.10684 -0.00050 0.00000 0.00062 0.00037 2.10721 A36 2.12697 0.00032 0.00000 -0.00070 -0.00058 2.12639 A37 2.04938 0.00018 0.00000 0.00008 0.00020 2.04957 A38 2.10483 0.00007 0.00000 0.00116 0.00099 2.10583 A39 2.12952 -0.00019 0.00000 -0.00226 -0.00218 2.12733 A40 2.04883 0.00011 0.00000 0.00108 0.00116 2.04999 A41 2.47857 -0.00042 0.00000 0.09090 0.09090 2.56946 D1 -0.01309 0.00002 0.00000 0.01322 0.01745 0.00435 D2 3.13323 0.00006 0.00000 0.01105 0.01132 -3.13863 D3 0.63980 -0.00012 0.00000 -0.12303 -0.12847 0.51133 D4 -0.01307 0.00040 0.00000 -0.00959 -0.01395 -0.02702 D5 -3.13074 -0.00012 0.00000 -0.00400 -0.00809 -3.13883 D6 3.12259 0.00035 0.00000 -0.00688 -0.00627 3.11631 D7 0.00491 -0.00017 0.00000 -0.00129 -0.00041 0.00451 D8 -2.75951 0.00042 0.00000 -0.16994 -0.16387 -2.92338 D9 0.40600 -0.00009 0.00000 -0.16436 -0.15800 0.24800 D10 -1.22235 0.00031 0.00000 0.31921 0.32194 -0.90040 D11 -0.37119 -0.00004 0.00000 0.09713 0.09681 -0.27439 D12 2.48860 -0.00001 0.00000 0.20767 0.20526 2.69387 D13 0.03223 -0.00038 0.00000 -0.01195 -0.01462 0.01760 D14 -3.08618 -0.00055 0.00000 -0.01487 -0.01648 -3.10265 D15 -0.04133 0.00067 0.00000 0.00609 0.00601 -0.03532 D16 3.09952 0.00044 0.00000 0.01433 0.01577 3.11529 D17 3.07135 0.00085 0.00000 0.00969 0.00829 3.07964 D18 -0.07098 0.00063 0.00000 0.01793 0.01805 -0.05293 D19 0.03218 -0.00061 0.00000 0.00205 0.00463 0.03681 D20 -3.13646 0.00000 0.00000 -0.00434 -0.00211 -3.13858 D21 -3.10859 -0.00036 0.00000 -0.00712 -0.00624 -3.11483 D22 0.00595 0.00025 0.00000 -0.01351 -0.01299 -0.00703 D23 -0.20903 -0.00083 0.00000 0.03598 0.03605 -0.17298 D24 1.87863 0.00181 0.00000 0.04206 0.04204 1.92067 D25 -2.35651 -0.00031 0.00000 0.03215 0.03225 -2.32426 D26 2.96562 -0.00102 0.00000 0.03206 0.03211 2.99773 D27 -1.22991 0.00161 0.00000 0.03814 0.03810 -1.19181 D28 0.81814 -0.00050 0.00000 0.02822 0.02831 0.84645 D29 -0.00143 0.00075 0.00000 0.01592 0.01596 0.01453 D30 3.13771 0.00045 0.00000 0.00890 0.00891 -3.13656 D31 3.10529 0.00094 0.00000 0.01998 0.02004 3.12533 D32 -0.03875 0.00064 0.00000 0.01297 0.01300 -0.02576 D33 0.30544 0.00030 0.00000 -0.07469 -0.07467 0.23077 D34 2.43275 0.00064 0.00000 -0.07880 -0.07884 2.35391 D35 -1.82792 0.00056 0.00000 -0.07828 -0.07819 -1.90611 D36 -1.78817 -0.00030 0.00000 -0.07067 -0.07064 -1.85881 D37 0.33915 0.00003 0.00000 -0.07477 -0.07481 0.26433 D38 2.36166 -0.00004 0.00000 -0.07425 -0.07416 2.28750 D39 2.45606 -0.00012 0.00000 -0.07235 -0.07239 2.38367 D40 -1.69981 0.00022 0.00000 -0.07646 -0.07655 -1.77637 D41 0.32270 0.00014 0.00000 -0.07593 -0.07590 0.24680 D42 -2.30290 -0.00062 0.00000 -0.30567 -0.30539 -2.60829 D43 -0.12888 0.00028 0.00000 -0.29926 -0.29953 -0.42841 D44 1.91932 0.00072 0.00000 -0.29591 -0.29592 1.62340 D45 -0.22221 0.00001 0.00000 0.06892 0.06894 -0.15327 D46 2.94032 0.00007 0.00000 0.05230 0.05231 2.99263 D47 -2.35130 -0.00008 0.00000 0.07173 0.07182 -2.27949 D48 0.81122 -0.00002 0.00000 0.05511 0.05519 0.86641 D49 1.92378 -0.00020 0.00000 0.07158 0.07153 1.99531 D50 -1.19688 -0.00014 0.00000 0.05496 0.05490 -1.14198 D51 0.01167 -0.00004 0.00000 -0.01787 -0.01790 -0.00623 D52 -3.12722 -0.00009 0.00000 -0.01535 -0.01537 3.14059 D53 3.13110 -0.00011 0.00000 -0.00030 -0.00029 3.13081 D54 -0.00780 -0.00015 0.00000 0.00223 0.00224 -0.00556 D55 0.11134 -0.00035 0.00000 -0.02761 -0.02763 0.08370 D56 -3.02792 -0.00007 0.00000 -0.02091 -0.02089 -3.04881 D57 -3.03284 -0.00031 0.00000 -0.03003 -0.03006 -3.06289 D58 0.11109 -0.00003 0.00000 -0.02332 -0.02331 0.08778 Item Value Threshold Converged? Maximum Force 0.002680 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 1.004855 0.001800 NO RMS Displacement 0.264253 0.001200 NO Predicted change in Energy= 3.999070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256526 -1.589991 0.630303 2 8 0 -5.476648 -2.064155 0.109377 3 6 0 -5.512238 -1.708548 -1.254567 4 6 0 -4.235885 -0.999269 -1.593629 5 6 0 -3.502870 -0.901520 -0.466111 6 1 0 -4.024528 -0.648856 -2.604054 7 1 0 -2.523100 -0.457563 -0.285057 8 8 0 -6.517347 -1.997945 -1.875580 9 8 0 -4.043451 -1.808446 1.807554 10 6 0 1.655963 2.046485 1.487457 11 6 0 0.561122 1.911800 0.497981 12 6 0 0.893211 1.090612 -0.742088 13 6 0 2.136584 0.288649 -0.664796 14 6 0 3.018426 0.400359 0.340240 15 6 0 2.794731 1.339046 1.420366 16 1 0 0.035514 0.389741 -0.946666 17 1 0 -0.298077 1.408592 1.019396 18 1 0 0.223663 2.934237 0.179797 19 1 0 1.466595 2.752145 2.311182 20 1 0 2.298476 -0.413143 -1.497317 21 1 0 3.935480 -0.206397 0.377771 22 1 0 3.593410 1.451122 2.168509 23 1 0 0.970032 1.772632 -1.633687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408863 0.000000 3 C 2.267952 1.409988 0.000000 4 C 2.301141 2.360870 1.499039 0.000000 5 C 1.498036 2.361929 2.304456 1.348392 0.000000 6 H 3.376481 3.387393 2.270978 1.090147 2.215123 7 H 2.263855 3.385286 3.382286 2.222484 1.090792 8 O 3.399587 2.242207 1.216409 2.506376 3.503687 9 O 1.216159 2.236793 3.397631 3.501405 2.506849 10 C 6.994011 8.346892 8.544125 7.313246 6.254656 11 C 5.957330 7.239745 7.284508 5.988358 5.035899 12 C 5.965642 7.159096 7.009117 5.603601 4.834282 13 C 6.788109 8.006019 7.927239 6.567330 5.767098 14 C 7.547884 8.848356 8.931021 7.637004 6.698686 15 C 7.676176 9.039700 9.243854 7.998839 6.945409 16 H 4.982748 6.125420 5.939291 4.537924 3.797164 17 H 4.981185 6.301246 6.486521 5.303963 4.220669 18 H 6.383078 7.581717 7.517541 6.205245 5.386769 19 H 7.377913 8.732314 9.017564 7.863773 6.764481 20 H 6.991408 8.109246 7.921128 6.561303 5.912488 21 H 8.311863 9.597471 9.704657 8.443119 7.518270 22 H 8.557800 9.942995 10.228089 9.025295 7.926748 23 H 6.614362 7.701876 7.367644 5.898017 5.340522 6 7 8 9 10 6 H 0.000000 7 H 2.769229 0.000000 8 O 2.926578 4.566897 0.000000 9 O 4.561501 2.918111 4.440894 0.000000 10 C 7.501554 5.184268 9.719590 6.888126 0.000000 11 C 6.099818 3.967299 8.427611 6.062781 1.481850 12 C 5.538667 3.778480 8.108043 6.267045 2.542903 13 C 6.526787 4.734310 9.032443 6.978765 2.820138 14 C 7.705383 5.642299 10.079320 7.543337 2.425313 15 C 8.163945 5.866481 10.426579 7.537729 1.342298 16 H 4.506614 2.775277 7.035902 5.390336 3.360894 17 H 5.590074 3.183530 7.659288 4.999835 2.108141 18 H 6.215747 4.389203 8.601872 6.584140 2.132971 19 H 8.116575 5.741111 10.189978 7.170303 1.101063 20 H 6.423458 4.971835 8.965122 7.286226 3.920647 21 H 8.511685 6.497360 10.841993 8.262819 3.391619 22 H 9.231482 6.861105 11.422702 8.311241 2.138221 23 H 5.634789 4.358273 8.386692 7.057001 3.207341 11 12 13 14 15 11 C 0.000000 12 C 1.523944 0.000000 13 C 2.543374 1.481585 0.000000 14 C 2.889235 2.482825 1.341724 0.000000 15 C 2.483515 2.890277 2.425776 1.448394 0.000000 16 H 2.163315 1.126373 2.122302 3.248693 3.757299 17 H 1.123973 2.150141 3.165178 3.532277 3.119467 18 H 1.122719 2.167285 3.372202 3.775842 3.270174 19 H 2.194028 3.523056 3.920988 3.438559 2.134092 20 H 3.522070 2.192355 1.100824 2.134650 3.439376 21 H 3.985913 3.491663 2.137298 1.100249 2.185568 22 H 3.492515 3.986554 3.391357 2.185698 1.100076 23 H 2.174990 1.125167 2.121744 3.158392 3.583958 16 17 18 19 20 16 H 0.000000 17 H 2.239362 0.000000 18 H 2.789046 1.817893 0.000000 19 H 4.271126 2.566693 2.474034 0.000000 20 H 2.463501 4.049032 4.280481 5.021528 0.000000 21 H 4.161640 4.576339 4.866247 4.311200 2.497695 22 H 4.846593 4.057825 4.184472 2.497270 4.311684 23 H 1.804912 2.963018 2.279280 4.094876 2.561440 21 22 23 21 H 0.000000 22 H 2.463965 0.000000 23 H 4.093458 4.630569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.720312 -1.066237 -0.236211 2 8 0 -4.090306 -0.737594 -0.233877 3 6 0 -4.187397 0.636563 0.066677 4 6 0 -2.802316 1.184768 0.234430 5 6 0 -1.931534 0.166170 0.084906 6 1 0 -2.623820 2.238687 0.448474 7 1 0 -0.842123 0.142157 0.134233 8 8 0 -5.306221 1.105423 0.156419 9 8 0 -2.436419 -2.222956 -0.482071 10 6 0 4.171880 -0.899636 0.941125 11 6 0 2.974744 -0.064439 1.196451 12 6 0 2.800934 1.135071 0.272671 13 6 0 3.660036 1.143322 -0.934380 14 6 0 4.655207 0.265054 -1.130598 15 6 0 4.948929 -0.753460 -0.143583 16 1 0 1.725960 1.176042 -0.061197 17 1 0 2.074815 -0.725603 1.068755 18 1 0 2.994743 0.293410 2.260425 19 1 0 4.374878 -1.679486 1.691434 20 1 0 3.431950 1.928864 -1.671071 21 1 0 5.280447 0.289153 -2.035608 22 1 0 5.831076 -1.387639 -0.316219 23 1 0 2.994608 2.082379 0.848084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7433249 0.1961544 0.1865075 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 393.0199633633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.024109 0.006140 0.002926 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.935279488804E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9980 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 -0.000664121 0.001209709 0.001890261 2 8 0.001355167 0.001208719 -0.003020456 3 6 -0.000414581 0.000667983 -0.000244574 4 6 -0.000928522 0.001003860 0.000854275 5 6 0.000355156 -0.003975182 0.000473949 6 1 -0.000444857 0.000249201 -0.000207844 7 1 -0.000134359 0.000665814 -0.000735317 8 8 0.000165469 -0.000945254 -0.000395229 9 8 0.000935555 -0.000036002 0.001370966 10 6 0.000630965 0.000521909 0.000067135 11 6 0.001691628 -0.004293719 -0.001663863 12 6 -0.000497018 0.000662818 -0.000115314 13 6 -0.000622998 -0.000754510 0.000412675 14 6 0.001094168 0.000429751 -0.000164490 15 6 0.000031434 0.000382216 -0.000187692 16 1 0.000203409 0.000790239 -0.000453916 17 1 -0.002501074 0.001992464 0.001556930 18 1 -0.000640387 -0.000100512 0.000715662 19 1 0.000043650 0.000356262 -0.000434394 20 1 0.000197909 0.000160671 -0.000092257 21 1 0.000066489 0.000145450 -0.000047931 22 1 -0.000246860 -0.000413852 0.000287672 23 1 0.000323777 0.000071963 0.000133751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293719 RMS 0.001116036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001806988 RMS 0.000578896 Search for a saddle point. Step number 70 out of a maximum of 133 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 --- 0.00029 0.00626 0.00722 0.00852 0.01223 Eigenvalues --- 0.01630 0.01837 0.02295 0.02852 0.03366 Eigenvalues --- 0.03553 0.03704 0.03987 0.04315 0.05062 Eigenvalues --- 0.05606 0.06376 0.07937 0.08411 0.09703 Eigenvalues --- 0.09919 0.10734 0.11466 0.12224 0.12388 Eigenvalues --- 0.12934 0.13423 0.14233 0.15608 0.16899 Eigenvalues --- 0.18633 0.19835 0.22063 0.22556 0.25937 Eigenvalues --- 0.29363 0.30349 0.32057 0.32974 0.34281 Eigenvalues --- 0.35130 0.35687 0.35958 0.36600 0.36999 Eigenvalues --- 0.37280 0.38089 0.39417 0.42491 0.44709 Eigenvalues --- 0.45362 0.47244 0.52127 0.54635 0.64238 Eigenvalues --- 0.74481 0.76129 0.79499 0.97197 1.18887 Eigenvalues --- 1.39425 4.44205 6.36986 Eigenvectors required to have negative eigenvalues: D10 D42 D43 D44 R4 1 -0.41579 0.37156 0.36617 0.36258 -0.30080 D12 D8 D9 D3 A3 1 -0.24916 0.19983 0.19871 0.18395 -0.13591 RFO step: Lambda0=5.915768093D-04 Lambda=-1.82076300D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.19225428 RMS(Int)= 0.01951203 Iteration 2 RMS(Cart)= 0.08029735 RMS(Int)= 0.00249433 Iteration 3 RMS(Cart)= 0.00290097 RMS(Int)= 0.00219061 Iteration 4 RMS(Cart)= 0.00001316 RMS(Int)= 0.00219061 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00219061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66236 0.00053 0.00000 0.00095 -0.00006 2.66231 R2 2.83088 -0.00039 0.00000 0.00076 -0.00035 2.83052 R3 2.29821 0.00150 0.00000 0.00061 0.00061 2.29882 R4 9.41308 -0.00021 0.00000 0.24614 0.24614 9.65922 R5 2.66449 -0.00060 0.00000 -0.00139 -0.00085 2.66364 R6 2.83277 -0.00115 0.00000 -0.00009 0.00124 2.83401 R7 2.29868 0.00029 0.00000 -0.00018 -0.00018 2.29850 R8 2.54809 0.00055 0.00000 -0.00119 -0.00094 2.54716 R9 2.06008 0.00019 0.00000 0.00061 0.00061 2.06069 R10 2.06130 0.00003 0.00000 -0.00119 -0.00119 2.06011 R11 2.80029 0.00042 0.00000 0.00069 0.00064 2.80093 R12 2.53658 -0.00008 0.00000 -0.00155 -0.00148 2.53510 R13 2.08071 -0.00010 0.00000 -0.00011 -0.00011 2.08060 R14 2.87984 -0.00034 0.00000 -0.00096 -0.00109 2.87874 R15 2.12400 0.00154 0.00000 -0.00027 -0.00027 2.12373 R16 2.12163 -0.00010 0.00000 0.00068 0.00068 2.12231 R17 2.79979 0.00055 0.00000 0.00058 0.00052 2.80031 R18 2.12854 -0.00056 0.00000 0.00049 0.00049 2.12902 R19 2.12626 -0.00004 0.00000 -0.00025 -0.00025 2.12600 R20 2.53549 0.00049 0.00000 -0.00005 0.00001 2.53550 R21 2.08025 0.00000 0.00000 0.00027 0.00027 2.08052 R22 2.73707 -0.00009 0.00000 0.00018 0.00032 2.73738 R23 2.07917 -0.00003 0.00000 -0.00026 -0.00026 2.07891 R24 2.07884 -0.00003 0.00000 0.00005 0.00005 2.07890 A1 1.89627 -0.00181 0.00000 -0.00394 -0.00073 1.89554 A2 2.03666 0.00143 0.00000 0.00357 0.00008 2.03674 A3 2.73812 -0.00090 0.00000 0.10183 0.09977 2.83789 A4 2.35026 0.00037 0.00000 0.00036 0.00060 2.35086 A5 0.90296 0.00099 0.00000 0.04921 0.05852 0.96148 A6 1.46388 -0.00053 0.00000 -0.06765 -0.07106 1.39283 A7 1.86989 0.00180 0.00000 0.00282 0.00044 1.87033 A8 1.89298 -0.00098 0.00000 -0.00069 -0.00011 1.89287 A9 2.04285 0.00048 0.00000 0.00107 0.00080 2.04364 A10 2.34709 0.00051 0.00000 -0.00034 -0.00069 2.34640 A11 1.88392 0.00037 0.00000 -0.00079 -0.00066 1.88326 A12 2.12564 -0.00056 0.00000 -0.00282 -0.00296 2.12268 A13 2.27358 0.00019 0.00000 0.00354 0.00347 2.27705 A14 1.88095 0.00065 0.00000 0.00264 0.00075 1.88169 A15 2.11467 0.00059 0.00000 -0.00098 -0.00014 2.11453 A16 2.28709 -0.00122 0.00000 -0.00155 -0.00051 2.28658 A17 2.14782 0.00040 0.00000 0.00224 0.00192 2.14974 A18 2.01609 -0.00043 0.00000 -0.00188 -0.00173 2.01435 A19 2.11890 0.00003 0.00000 -0.00017 -0.00002 2.11888 A20 2.01675 -0.00032 0.00000 0.00438 0.00393 2.02068 A21 1.87100 -0.00001 0.00000 -0.00545 -0.00532 1.86568 A22 1.90555 -0.00020 0.00000 -0.00551 -0.00539 1.90016 A23 1.87845 0.00165 0.00000 0.00817 0.00829 1.88673 A24 1.90246 0.00000 0.00000 -0.00102 -0.00087 1.90159 A25 1.88538 -0.00119 0.00000 -0.00068 -0.00077 1.88461 A26 2.01762 -0.00002 0.00000 0.00271 0.00212 2.01974 A27 1.89352 0.00000 0.00000 0.00314 0.00331 1.89683 A28 1.91034 0.00003 0.00000 -0.00192 -0.00176 1.90857 A29 1.88778 0.00029 0.00000 -0.00490 -0.00472 1.88306 A30 1.88824 -0.00019 0.00000 0.00008 0.00027 1.88851 A31 1.86005 -0.00012 0.00000 0.00074 0.00066 1.86071 A32 2.14788 0.00019 0.00000 0.00331 0.00297 2.15085 A33 2.01423 -0.00001 0.00000 -0.00006 0.00010 2.01433 A34 2.12107 -0.00019 0.00000 -0.00322 -0.00306 2.11800 A35 2.10721 -0.00033 0.00000 -0.00016 -0.00029 2.10692 A36 2.12639 0.00021 0.00000 0.00004 0.00010 2.12649 A37 2.04957 0.00012 0.00000 0.00012 0.00019 2.04976 A38 2.10583 -0.00001 0.00000 0.00080 0.00068 2.10650 A39 2.12733 0.00001 0.00000 -0.00022 -0.00016 2.12718 A40 2.04999 -0.00001 0.00000 -0.00061 -0.00055 2.04944 A41 2.56946 -0.00070 0.00000 0.07734 0.07734 2.64680 D1 0.00435 -0.00017 0.00000 0.01392 0.02012 0.02447 D2 -3.13863 0.00007 0.00000 0.01221 0.01230 -3.12633 D3 0.51133 -0.00035 0.00000 -0.14751 -0.15372 0.35761 D4 -0.02702 0.00062 0.00000 -0.00984 -0.01639 -0.04341 D5 -3.13883 -0.00006 0.00000 -0.01334 -0.01962 3.12473 D6 3.11631 0.00032 0.00000 -0.00769 -0.00655 3.10976 D7 0.00451 -0.00036 0.00000 -0.01119 -0.00979 -0.00528 D8 -2.92338 0.00087 0.00000 -0.15200 -0.14208 -3.06546 D9 0.24800 0.00020 0.00000 -0.15549 -0.14532 0.10268 D10 -0.90040 0.00045 0.00000 0.32992 0.33241 -0.56799 D11 -0.27439 0.00011 0.00000 0.09266 0.09395 -0.18043 D12 2.69387 -0.00023 0.00000 0.19317 0.18939 2.88325 D13 0.01760 -0.00028 0.00000 -0.01289 -0.01665 0.00096 D14 -3.10265 -0.00040 0.00000 -0.01434 -0.01665 -3.11931 D15 -0.03532 0.00069 0.00000 0.00694 0.00657 -0.02875 D16 3.11529 0.00033 0.00000 0.01461 0.01671 3.13200 D17 3.07964 0.00083 0.00000 0.00877 0.00661 3.08625 D18 -0.05293 0.00047 0.00000 0.01644 0.01675 -0.03618 D19 0.03681 -0.00073 0.00000 0.00175 0.00579 0.04259 D20 -3.13858 0.00008 0.00000 0.00575 0.00947 -3.12911 D21 -3.11483 -0.00033 0.00000 -0.00684 -0.00561 -3.12044 D22 -0.00703 0.00048 0.00000 -0.00285 -0.00193 -0.00896 D23 -0.17298 -0.00056 0.00000 0.04284 0.04288 -0.13011 D24 1.92067 0.00134 0.00000 0.05207 0.05205 1.97272 D25 -2.32426 -0.00017 0.00000 0.04541 0.04549 -2.27877 D26 2.99773 -0.00072 0.00000 0.03542 0.03545 3.03317 D27 -1.19181 0.00118 0.00000 0.04464 0.04462 -1.14719 D28 0.84645 -0.00033 0.00000 0.03799 0.03806 0.88451 D29 0.01453 0.00040 0.00000 0.00214 0.00216 0.01669 D30 -3.13656 0.00031 0.00000 -0.00085 -0.00085 -3.13741 D31 3.12533 0.00056 0.00000 0.00996 0.01000 3.13533 D32 -0.02576 0.00048 0.00000 0.00698 0.00700 -0.01876 D33 0.23077 0.00040 0.00000 -0.06651 -0.06649 0.16428 D34 2.35391 0.00076 0.00000 -0.06863 -0.06865 2.28527 D35 -1.90611 0.00064 0.00000 -0.06705 -0.06698 -1.97308 D36 -1.85881 -0.00060 0.00000 -0.06832 -0.06831 -1.92712 D37 0.26433 -0.00023 0.00000 -0.07044 -0.07046 0.19387 D38 2.28750 -0.00036 0.00000 -0.06886 -0.06880 2.21870 D39 2.38367 -0.00010 0.00000 -0.07146 -0.07148 2.31219 D40 -1.77637 0.00027 0.00000 -0.07357 -0.07364 -1.85001 D41 0.24680 0.00014 0.00000 -0.07199 -0.07197 0.17482 D42 -2.60829 -0.00032 0.00000 -0.31104 -0.31084 -2.91913 D43 -0.42841 0.00028 0.00000 -0.30414 -0.30435 -0.73275 D44 1.62340 0.00053 0.00000 -0.30134 -0.30134 1.32205 D45 -0.15327 -0.00025 0.00000 0.05178 0.05180 -0.10147 D46 2.99263 0.00009 0.00000 0.04378 0.04378 3.03641 D47 -2.27949 -0.00046 0.00000 0.04960 0.04967 -2.22982 D48 0.86641 -0.00012 0.00000 0.04160 0.04165 0.90806 D49 1.99531 -0.00037 0.00000 0.05123 0.05119 2.04650 D50 -1.14198 -0.00003 0.00000 0.04322 0.04317 -1.09881 D51 -0.00623 0.00007 0.00000 -0.00696 -0.00697 -0.01319 D52 3.14059 0.00014 0.00000 -0.00690 -0.00690 3.13369 D53 3.13081 -0.00030 0.00000 0.00153 0.00153 3.13233 D54 -0.00556 -0.00022 0.00000 0.00159 0.00159 -0.00397 D55 0.08370 -0.00015 0.00000 -0.02252 -0.02253 0.06117 D56 -3.04881 -0.00007 0.00000 -0.01967 -0.01966 -3.06846 D57 -3.06289 -0.00023 0.00000 -0.02258 -0.02259 -3.08549 D58 0.08778 -0.00014 0.00000 -0.01973 -0.01972 0.06807 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.950909 0.001800 NO RMS Displacement 0.260045 0.001200 NO Predicted change in Energy= 5.104622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.435064 -1.615615 0.583629 2 8 0 -5.671159 -2.135572 0.151744 3 6 0 -5.826550 -1.769813 -1.200611 4 6 0 -4.620374 -0.984287 -1.621527 5 6 0 -3.810726 -0.862697 -0.550773 6 1 0 -4.513625 -0.600646 -2.636684 7 1 0 -2.850167 -0.360654 -0.433575 8 8 0 -6.855824 -2.110591 -1.751871 9 8 0 -4.117088 -1.846915 1.734813 10 6 0 1.672000 2.000576 1.523332 11 6 0 0.662540 1.775586 0.461610 12 6 0 1.149350 1.014063 -0.764659 13 6 0 2.497026 0.408201 -0.652378 14 6 0 3.305244 0.602588 0.400826 15 6 0 2.895046 1.449788 1.501880 16 1 0 0.416648 0.188789 -0.991307 17 1 0 -0.175649 1.189091 0.926861 18 1 0 0.251412 2.768366 0.135015 19 1 0 1.346008 2.641515 2.357081 20 1 0 2.801676 -0.226571 -1.498769 21 1 0 4.299165 0.135235 0.463697 22 1 0 3.626746 1.628265 2.303747 23 1 0 1.145903 1.700886 -1.655703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408834 0.000000 3 C 2.267934 1.409536 0.000000 4 C 2.301223 2.360953 1.499694 0.000000 5 C 1.497849 2.361134 2.304061 1.347897 0.000000 6 H 3.377388 3.386919 2.270028 1.090468 2.216701 7 H 2.263079 3.383922 3.381262 2.221211 1.090163 8 O 3.399948 2.242277 1.216315 2.506550 3.503213 9 O 1.216484 2.237089 3.397781 3.501776 2.507279 10 C 7.159336 8.538791 8.824055 7.641564 6.523842 11 C 6.123781 7.450431 7.578992 6.313916 5.291083 12 C 6.318129 7.568311 7.523509 6.165820 5.307572 13 C 7.326487 8.592825 8.621266 7.316806 6.435312 14 C 8.053956 9.388044 9.569877 8.332076 7.327320 15 C 7.998148 9.383898 9.681710 8.494817 7.384331 16 H 5.410675 6.615936 6.546560 5.210074 4.378399 17 H 5.111438 6.469531 6.724131 5.565378 4.427982 18 H 6.433008 7.689326 7.701986 6.395478 5.491438 19 H 7.395206 8.770673 9.141257 8.035762 6.879464 20 H 7.657429 8.840668 8.770220 7.461637 6.710231 21 H 8.908793 10.230407 10.436916 9.228199 8.233793 22 H 8.858575 10.259076 10.639186 9.499905 8.346806 23 H 6.867385 8.028550 7.801792 6.360918 5.688673 6 7 8 9 10 6 H 0.000000 7 H 2.770989 0.000000 8 O 2.923821 4.565685 0.000000 9 O 4.562939 2.918213 4.441527 0.000000 10 C 7.895191 5.463962 10.017606 6.954239 0.000000 11 C 6.483717 4.207611 8.748010 6.130938 1.482188 12 C 6.179081 4.242122 8.649906 6.493683 2.545835 13 C 7.355574 5.406615 9.748283 7.384493 2.819581 14 C 8.474016 6.285948 10.735118 7.929098 2.425258 15 C 8.730429 6.327017 10.878541 7.751937 1.341517 16 H 5.257192 3.359320 7.665146 5.668384 3.343933 17 H 5.892372 3.377209 7.917592 5.040343 2.104303 18 H 6.460506 4.442280 8.824816 6.553164 2.129552 19 H 8.353717 5.865890 10.331314 7.097791 1.101005 20 H 7.412719 5.752907 9.842810 7.807103 3.920388 21 H 9.371187 7.222461 11.592509 8.739449 3.391802 22 H 9.779650 7.307471 11.845310 8.506911 2.137451 23 H 6.187862 4.659627 8.863648 7.195941 3.236179 11 12 13 14 15 11 C 0.000000 12 C 1.523365 0.000000 13 C 2.544809 1.481859 0.000000 14 C 2.891972 2.485065 1.341730 0.000000 15 C 2.484429 2.893875 2.425726 1.448562 0.000000 16 H 2.165492 1.126631 2.119195 3.233149 3.734776 17 H 1.123831 2.155806 3.201090 3.568938 3.134928 18 H 1.123077 2.166399 3.351589 3.753284 3.255114 19 H 2.193119 3.525981 3.920380 3.438425 2.133331 20 H 3.525283 2.192777 1.100966 2.132967 3.438429 21 H 3.989461 3.493212 2.137250 1.100114 2.185732 22 H 3.493092 3.991223 3.391681 2.185518 1.100105 23 H 2.173071 1.125032 2.122082 3.177786 3.618409 16 17 18 19 20 16 H 0.000000 17 H 2.242942 0.000000 18 H 2.819595 1.817556 0.000000 19 H 4.253384 2.543718 2.480284 0.000000 20 H 2.473540 4.092951 4.259430 5.021202 0.000000 21 H 4.146546 4.620508 4.840011 4.311320 2.494925 22 H 4.820187 4.067788 4.170864 2.496254 4.310486 23 H 1.805456 2.945857 2.268546 4.126411 2.545840 21 22 23 21 H 0.000000 22 H 2.463143 0.000000 23 H 4.109279 4.673019 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.859437 -1.003932 -0.244419 2 8 0 -4.245540 -0.756970 -0.294808 3 6 0 -4.440484 0.593609 0.058356 4 6 0 -3.101934 1.208776 0.339312 5 6 0 -2.166304 0.249468 0.193880 6 1 0 -3.002852 2.256462 0.625070 7 1 0 -1.083618 0.281581 0.317229 8 8 0 -5.587587 0.996298 0.096049 9 8 0 -2.493258 -2.126290 -0.537777 10 6 0 4.200880 -0.959165 0.941338 11 6 0 3.044875 -0.039548 1.063157 12 6 0 3.060467 1.170351 0.137663 13 6 0 4.107044 1.164174 -0.911407 14 6 0 5.064862 0.227803 -0.989081 15 6 0 5.133811 -0.842672 -0.015603 16 1 0 2.059091 1.247064 -0.372884 17 1 0 2.123404 -0.641329 0.835680 18 1 0 2.973474 0.315333 2.126296 19 1 0 4.238657 -1.771546 1.683512 20 1 0 4.050021 1.987145 -1.640511 21 1 0 5.826757 0.241383 -1.782543 22 1 0 5.981527 -1.540019 -0.088516 23 1 0 3.181933 2.106436 0.749780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8297936 0.1764059 0.1683996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 388.5996699021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002359 0.004918 0.001788 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.933468137980E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9980 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 -0.001211401 0.002161969 0.002963835 2 8 0.001344527 0.000299687 -0.002969791 3 6 -0.000116339 0.000898904 -0.000469106 4 6 -0.002124956 0.001257583 0.000604397 5 6 0.001283029 -0.004238070 0.000409467 6 1 -0.000126589 0.000020439 0.000044248 7 1 -0.000027745 0.000553060 -0.000655638 8 8 -0.000028805 -0.000892613 -0.000405440 9 8 0.000998353 -0.000080003 0.000485388 10 6 0.000069478 0.000886980 -0.000305371 11 6 0.002294963 -0.003152152 -0.000674078 12 6 -0.000058309 -0.000068935 0.000082111 13 6 -0.000462520 -0.000906585 0.000445164 14 6 0.000533696 0.000732525 0.000180067 15 6 0.001022185 0.000079241 -0.000437243 16 1 0.000198239 0.001043661 -0.000342164 17 1 -0.002804328 0.001279179 0.000555666 18 1 -0.000835846 -0.000166330 0.000631274 19 1 -0.000064389 0.000253048 -0.000223404 20 1 -0.000025397 0.000258022 -0.000214784 21 1 0.000091639 0.000162856 -0.000043283 22 1 -0.000182459 -0.000445551 0.000263843 23 1 0.000232974 0.000063085 0.000074842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004238070 RMS 0.001133023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735633 RMS 0.000562744 Search for a saddle point. Step number 71 out of a maximum of 133 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 --- -0.00016 0.00619 0.00642 0.00837 0.01225 Eigenvalues --- 0.01622 0.01839 0.02291 0.02846 0.03339 Eigenvalues --- 0.03550 0.03694 0.03992 0.04312 0.05003 Eigenvalues --- 0.05601 0.06343 0.07836 0.08245 0.09650 Eigenvalues --- 0.09811 0.10548 0.11411 0.11742 0.12340 Eigenvalues --- 0.12607 0.13326 0.13939 0.15592 0.16814 Eigenvalues --- 0.18504 0.19424 0.21958 0.22422 0.25746 Eigenvalues --- 0.29297 0.30329 0.32052 0.32968 0.34261 Eigenvalues --- 0.35117 0.35683 0.35950 0.36580 0.36998 Eigenvalues --- 0.37269 0.37966 0.39360 0.42433 0.44649 Eigenvalues --- 0.45278 0.47207 0.52096 0.54595 0.63214 Eigenvalues --- 0.73878 0.76118 0.79421 0.96810 1.18870 Eigenvalues --- 1.39171 4.27711 6.30380 Eigenvectors required to have negative eigenvalues: D10 D42 D43 D44 R4 1 -0.42470 0.37923 0.37361 0.36872 -0.30643 D3 D12 D9 D8 A3 1 0.23073 -0.21110 0.17224 0.16989 -0.13273 RFO step: Lambda0=9.466283540D-05 Lambda=-1.86704001D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17359926 RMS(Int)= 0.00885233 Iteration 2 RMS(Cart)= 0.03853541 RMS(Int)= 0.00140998 Iteration 3 RMS(Cart)= 0.00076456 RMS(Int)= 0.00136938 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00136938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66231 0.00064 0.00000 0.00070 0.00023 2.66254 R2 2.83052 -0.00040 0.00000 0.00076 0.00026 2.83078 R3 2.29882 0.00074 0.00000 -0.00018 -0.00018 2.29864 R4 9.65922 0.00002 0.00000 0.19772 0.19772 9.85693 R5 2.66364 -0.00030 0.00000 -0.00122 -0.00096 2.66267 R6 2.83401 -0.00133 0.00000 -0.00180 -0.00118 2.83283 R7 2.29850 0.00046 0.00000 0.00006 0.00006 2.29856 R8 2.54716 0.00106 0.00000 0.00013 0.00023 2.54739 R9 2.06069 -0.00005 0.00000 -0.00012 -0.00012 2.06057 R10 2.06011 0.00016 0.00000 -0.00036 -0.00036 2.05975 R11 2.80093 0.00040 0.00000 0.00079 0.00076 2.80169 R12 2.53510 0.00074 0.00000 0.00022 0.00024 2.53534 R13 2.08060 0.00000 0.00000 0.00017 0.00017 2.08076 R14 2.87874 -0.00022 0.00000 -0.00165 -0.00171 2.87703 R15 2.12373 0.00167 0.00000 -0.00032 -0.00032 2.12342 R16 2.12231 -0.00002 0.00000 0.00112 0.00112 2.12343 R17 2.80031 0.00021 0.00000 0.00026 0.00024 2.80055 R18 2.12902 -0.00082 0.00000 -0.00112 -0.00112 2.12790 R19 2.12600 -0.00002 0.00000 0.00036 0.00036 2.12636 R20 2.53550 0.00038 0.00000 0.00012 0.00015 2.53565 R21 2.08052 0.00001 0.00000 0.00008 0.00008 2.08060 R22 2.73738 -0.00041 0.00000 -0.00078 -0.00072 2.73666 R23 2.07891 0.00001 0.00000 0.00005 0.00005 2.07896 R24 2.07890 0.00000 0.00000 -0.00012 -0.00012 2.07878 A1 1.89554 -0.00168 0.00000 -0.00507 -0.00362 1.89192 A2 2.03674 0.00137 0.00000 0.00626 0.00462 2.04135 A3 2.83789 -0.00075 0.00000 0.06723 0.06533 2.90322 A4 2.35086 0.00031 0.00000 -0.00117 -0.00103 2.34983 A5 0.96148 0.00097 0.00000 0.05004 0.05378 1.01526 A6 1.39283 -0.00060 0.00000 -0.05620 -0.05791 1.33492 A7 1.87033 0.00174 0.00000 0.00419 0.00307 1.87341 A8 1.89287 -0.00096 0.00000 -0.00155 -0.00128 1.89159 A9 2.04364 0.00040 0.00000 0.00042 0.00030 2.04394 A10 2.34640 0.00057 0.00000 0.00120 0.00103 2.34743 A11 1.88326 0.00044 0.00000 -0.00026 -0.00023 1.88303 A12 2.12268 -0.00031 0.00000 -0.00058 -0.00064 2.12204 A13 2.27705 -0.00011 0.00000 0.00085 0.00085 2.27790 A14 1.88169 0.00051 0.00000 0.00268 0.00181 1.88350 A15 2.11453 0.00056 0.00000 0.00101 0.00138 2.11591 A16 2.28658 -0.00105 0.00000 -0.00345 -0.00298 2.28359 A17 2.14974 0.00040 0.00000 0.00268 0.00249 2.15223 A18 2.01435 -0.00040 0.00000 -0.00227 -0.00219 2.01217 A19 2.11888 0.00000 0.00000 -0.00030 -0.00021 2.11868 A20 2.02068 -0.00057 0.00000 0.00075 0.00050 2.02118 A21 1.86568 0.00053 0.00000 -0.00235 -0.00230 1.86338 A22 1.90016 -0.00017 0.00000 -0.00317 -0.00312 1.89704 A23 1.88673 0.00115 0.00000 0.01148 0.01154 1.89827 A24 1.90159 0.00024 0.00000 0.00166 0.00175 1.90333 A25 1.88461 -0.00125 0.00000 -0.00919 -0.00925 1.87536 A26 2.01974 0.00027 0.00000 0.00235 0.00208 2.02182 A27 1.89683 -0.00019 0.00000 0.00339 0.00348 1.90031 A28 1.90857 0.00002 0.00000 -0.00333 -0.00327 1.90531 A29 1.88306 0.00029 0.00000 -0.00084 -0.00077 1.88229 A30 1.88851 -0.00031 0.00000 -0.00173 -0.00163 1.88688 A31 1.86071 -0.00011 0.00000 0.00001 -0.00002 1.86069 A32 2.15085 0.00019 0.00000 0.00158 0.00143 2.15228 A33 2.01433 -0.00026 0.00000 -0.00240 -0.00233 2.01200 A34 2.11800 0.00008 0.00000 0.00081 0.00089 2.11889 A35 2.10692 -0.00022 0.00000 -0.00006 -0.00014 2.10678 A36 2.12649 0.00016 0.00000 0.00006 0.00010 2.12660 A37 2.04976 0.00006 0.00000 0.00001 0.00005 2.04981 A38 2.10650 -0.00013 0.00000 -0.00031 -0.00040 2.10610 A39 2.12718 0.00008 0.00000 0.00002 0.00006 2.12724 A40 2.04944 0.00005 0.00000 0.00031 0.00036 2.04980 A41 2.64680 0.00005 0.00000 0.04206 0.04206 2.68886 D1 0.02447 -0.00046 0.00000 0.00637 0.01038 0.03486 D2 -3.12633 0.00010 0.00000 0.00813 0.00804 -3.11829 D3 0.35761 -0.00046 0.00000 -0.14619 -0.14932 0.20829 D4 -0.04341 0.00093 0.00000 -0.00265 -0.00698 -0.05039 D5 3.12473 0.00020 0.00000 -0.01134 -0.01560 3.10913 D6 3.10976 0.00022 0.00000 -0.00492 -0.00408 3.10568 D7 -0.00528 -0.00051 0.00000 -0.01361 -0.01270 -0.01798 D8 -3.06546 0.00114 0.00000 -0.08557 -0.07854 3.13918 D9 0.10268 0.00040 0.00000 -0.09426 -0.08716 0.01552 D10 -0.56799 0.00029 0.00000 0.24503 0.24636 -0.32163 D11 -0.18043 0.00024 0.00000 0.05150 0.05274 -0.12769 D12 2.88325 -0.00040 0.00000 0.10871 0.10614 2.98939 D13 0.00096 -0.00011 0.00000 -0.00759 -0.00994 -0.00898 D14 -3.11931 -0.00026 0.00000 -0.01024 -0.01172 -3.13103 D15 -0.02875 0.00070 0.00000 0.00605 0.00567 -0.02308 D16 3.13200 0.00015 0.00000 0.00536 0.00673 3.13873 D17 3.08625 0.00088 0.00000 0.00933 0.00787 3.09412 D18 -0.03618 0.00032 0.00000 0.00865 0.00893 -0.02725 D19 0.04259 -0.00091 0.00000 -0.00189 0.00086 0.04345 D20 -3.12911 -0.00004 0.00000 0.00807 0.01070 -3.11841 D21 -3.12044 -0.00029 0.00000 -0.00115 -0.00036 -3.12080 D22 -0.00896 0.00058 0.00000 0.00881 0.00949 0.00053 D23 -0.13011 -0.00041 0.00000 0.03461 0.03461 -0.09549 D24 1.97272 0.00109 0.00000 0.04804 0.04803 2.02075 D25 -2.27877 -0.00018 0.00000 0.03440 0.03443 -2.24433 D26 3.03317 -0.00050 0.00000 0.02874 0.02874 3.06191 D27 -1.14719 0.00099 0.00000 0.04217 0.04215 -1.10503 D28 0.88451 -0.00027 0.00000 0.02853 0.02856 0.91307 D29 0.01669 0.00025 0.00000 0.00084 0.00084 0.01753 D30 -3.13741 0.00029 0.00000 0.00282 0.00282 -3.13458 D31 3.13533 0.00034 0.00000 0.00704 0.00704 -3.14081 D32 -0.01876 0.00038 0.00000 0.00902 0.00902 -0.00974 D33 0.16428 0.00040 0.00000 -0.04746 -0.04743 0.11685 D34 2.28527 0.00082 0.00000 -0.04430 -0.04429 2.24098 D35 -1.97308 0.00060 0.00000 -0.04422 -0.04418 -2.01726 D36 -1.92712 -0.00077 0.00000 -0.05346 -0.05346 -1.98057 D37 0.19387 -0.00035 0.00000 -0.05031 -0.05032 0.14355 D38 2.21870 -0.00057 0.00000 -0.05023 -0.05020 2.16850 D39 2.31219 -0.00005 0.00000 -0.04979 -0.04981 2.26238 D40 -1.85001 0.00037 0.00000 -0.04663 -0.04667 -1.89668 D41 0.17482 0.00015 0.00000 -0.04655 -0.04655 0.12827 D42 -2.91913 -0.00025 0.00000 -0.25091 -0.25080 3.11326 D43 -0.73275 0.00008 0.00000 -0.24452 -0.24460 -0.97735 D44 1.32205 0.00030 0.00000 -0.24134 -0.24138 1.08068 D45 -0.10147 -0.00033 0.00000 0.02918 0.02920 -0.07227 D46 3.03641 0.00006 0.00000 0.02657 0.02660 3.06300 D47 -2.22982 -0.00049 0.00000 0.02380 0.02384 -2.20598 D48 0.90806 -0.00010 0.00000 0.02120 0.02123 0.92929 D49 2.04650 -0.00036 0.00000 0.02509 0.02508 2.07158 D50 -1.09881 0.00003 0.00000 0.02249 0.02248 -1.07634 D51 -0.01319 0.00009 0.00000 0.00637 0.00639 -0.00680 D52 3.13369 0.00019 0.00000 0.00240 0.00241 3.13610 D53 3.13233 -0.00032 0.00000 0.00912 0.00915 3.14149 D54 -0.00397 -0.00022 0.00000 0.00516 0.00518 0.00121 D55 0.06117 -0.00007 0.00000 -0.02314 -0.02313 0.03803 D56 -3.06846 -0.00011 0.00000 -0.02503 -0.02503 -3.09349 D57 -3.08549 -0.00016 0.00000 -0.01934 -0.01933 -3.10482 D58 0.06807 -0.00020 0.00000 -0.02124 -0.02123 0.04684 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.780023 0.001800 NO RMS Displacement 0.205421 0.001200 NO Predicted change in Energy= 4.991897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.535065 -1.667008 0.530916 2 8 0 -5.783625 -2.213366 0.173508 3 6 0 -6.063768 -1.795125 -1.142527 4 6 0 -4.931298 -0.934709 -1.616239 5 6 0 -4.041652 -0.829622 -0.608946 6 1 0 -4.926396 -0.495679 -2.614343 7 1 0 -3.101542 -0.282064 -0.542479 8 8 0 -7.117090 -2.161428 -1.628158 9 8 0 -4.108887 -1.941984 1.636522 10 6 0 1.670594 1.960326 1.525618 11 6 0 0.747301 1.663425 0.404255 12 6 0 1.362735 0.944587 -0.788390 13 6 0 2.764545 0.494752 -0.618510 14 6 0 3.497960 0.764171 0.472349 15 6 0 2.942908 1.536394 1.564508 16 1 0 0.737171 0.040372 -1.031336 17 1 0 -0.077824 1.026420 0.823795 18 1 0 0.285054 2.625830 0.053910 19 1 0 1.236699 2.548753 2.348961 20 1 0 3.175025 -0.091110 -1.455462 21 1 0 4.535657 0.413595 0.575253 22 1 0 3.605890 1.765137 2.411988 23 1 0 1.318147 1.617919 -1.688815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408953 0.000000 3 C 2.270189 1.409026 0.000000 4 C 2.302941 2.358944 1.499068 0.000000 5 C 1.497984 2.358273 2.303445 1.348019 0.000000 6 H 3.379025 3.384879 2.269013 1.090405 2.217185 7 H 2.263898 3.381735 3.379970 2.219665 1.089975 8 O 3.401897 2.242059 1.216348 2.506525 3.502973 9 O 1.216389 2.240269 3.400917 3.503058 2.506789 10 C 7.256527 8.649467 9.002375 7.863681 6.705962 11 C 6.245896 7.598404 7.793892 6.563473 5.493262 12 C 6.583695 7.871999 7.923659 6.620569 5.690994 13 C 7.699265 9.001800 9.135493 7.890806 6.933857 14 C 8.393065 9.752069 10.029180 8.848773 7.781717 15 C 8.200621 9.599373 9.977338 8.844582 7.688044 16 H 5.757799 7.003697 7.045154 5.781388 4.875701 17 H 5.216065 6.593577 6.903555 5.775466 4.605385 18 H 6.472213 7.762795 7.828400 6.532776 5.576729 19 H 7.375039 8.757587 9.184584 8.117975 6.929908 20 H 8.116319 9.349595 9.399834 8.151686 7.303589 21 H 9.306388 10.655979 10.962528 9.810392 8.747465 22 H 9.032896 10.440416 10.900107 9.818319 8.622281 23 H 7.069514 8.281434 8.151071 6.751055 5.990327 6 7 8 9 10 6 H 0.000000 7 H 2.769177 0.000000 8 O 2.923427 4.564574 0.000000 9 O 4.563986 2.918582 4.444724 0.000000 10 C 8.166487 5.663799 10.205809 6.974433 0.000000 11 C 6.779712 4.415294 8.978243 6.172521 1.482591 12 C 6.705343 4.636261 9.069728 6.644632 2.545807 13 C 8.007176 5.917787 10.282091 7.633277 2.818141 14 C 9.060058 6.758543 11.209395 8.157370 2.424753 15 C 9.138821 6.654439 11.183495 7.863340 1.341646 16 H 5.905019 3.883126 8.178848 5.876350 3.330992 17 H 6.135652 3.566750 8.107140 5.071629 2.102784 18 H 6.634953 4.503394 8.974348 6.532710 2.128037 19 H 8.478602 5.932477 10.382152 7.017805 1.101093 20 H 8.193881 6.345494 10.499699 8.126590 3.918997 21 H 10.026502 7.749843 12.135579 9.022371 3.391777 22 H 10.157519 7.609833 12.112927 8.594294 2.137551 23 H 6.657192 4.945469 9.243395 7.292699 3.251775 11 12 13 14 15 11 C 0.000000 12 C 1.522461 0.000000 13 C 2.545804 1.481986 0.000000 14 C 2.894723 2.486201 1.341811 0.000000 15 C 2.486567 2.895394 2.425365 1.448179 0.000000 16 H 2.166869 1.126036 2.118284 3.225973 3.720451 17 H 1.123663 2.163572 3.231404 3.602571 3.151754 18 H 1.123671 2.167358 3.337892 3.736794 3.245453 19 H 2.192077 3.525933 3.919071 3.437980 2.133398 20 H 3.525732 2.191358 1.101007 2.133599 3.438439 21 H 3.992863 3.494125 2.137403 1.100140 2.185440 22 H 3.494693 3.993428 3.392000 2.185357 1.100042 23 H 2.169995 1.125224 2.121114 3.186079 3.637390 16 17 18 19 20 16 H 0.000000 17 H 2.253445 0.000000 18 H 2.840204 1.811771 0.000000 19 H 4.238857 2.524203 2.485725 0.000000 20 H 2.477963 4.126125 4.244043 5.019922 0.000000 21 H 4.141125 4.660636 4.820104 4.311387 2.495967 22 H 4.802171 4.078947 4.162845 2.496216 4.311435 23 H 1.805121 2.934589 2.262799 4.144481 2.534409 21 22 23 21 H 0.000000 22 H 2.462667 0.000000 23 H 4.114459 4.698088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.948752 -0.950346 -0.247398 2 8 0 -4.344082 -0.775725 -0.335208 3 6 0 -4.627133 0.547732 0.056833 4 6 0 -3.336708 1.220305 0.416909 5 6 0 -2.345084 0.318932 0.270748 6 1 0 -3.307127 2.258240 0.749774 7 1 0 -1.273043 0.403481 0.448584 8 8 0 -5.794922 0.887984 0.057169 9 8 0 -2.507146 -2.035665 -0.574003 10 6 0 4.203261 -0.940621 0.979715 11 6 0 3.099188 0.048456 0.950948 12 6 0 3.268946 1.202945 -0.026919 13 6 0 4.436687 1.113896 -0.935068 14 6 0 5.350921 0.134161 -0.866132 15 6 0 5.242969 -0.909205 0.132346 16 1 0 2.342705 1.281353 -0.662440 17 1 0 2.164968 -0.516317 0.684708 18 1 0 2.959292 0.462218 1.986258 19 1 0 4.109697 -1.727901 1.743811 20 1 0 4.507652 1.912749 -1.689397 21 1 0 6.206322 0.088826 -1.556451 22 1 0 6.046561 -1.659450 0.170609 23 1 0 3.346404 2.166517 0.548980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9151397 0.1638254 0.1572228 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 385.7358449330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012778 0.003465 0.000983 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.933994433661E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9979 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 -0.001474375 0.002833438 0.001992017 2 8 0.001002566 -0.000755578 -0.001582304 3 6 -0.000035062 0.000859859 -0.000482380 4 6 -0.001915477 0.001211795 0.000879539 5 6 0.001687569 -0.003467825 -0.000126507 6 1 -0.000005649 0.000082128 0.000027741 7 1 0.000184375 0.000299214 -0.000601368 8 8 -0.000012421 -0.000738879 -0.000298870 9 8 0.000515948 -0.000342495 0.000185845 10 6 0.000097856 0.001000895 -0.000370426 11 6 0.002405957 -0.001775112 0.000636176 12 6 -0.000000555 0.000030556 0.000071391 13 6 -0.000430768 -0.000799804 0.000417246 14 6 0.000293557 0.000172601 0.000106287 15 6 0.000624400 0.000487929 -0.000457128 16 1 -0.000146599 0.000748045 -0.000203998 17 1 -0.002491598 0.000089900 -0.000322044 18 1 -0.000458870 -0.000134824 0.000291170 19 1 -0.000042705 0.000063821 -0.000075749 20 1 0.000127446 0.000338510 -0.000202286 21 1 0.000028368 0.000132354 -0.000048853 22 1 -0.000101067 -0.000304849 0.000190528 23 1 0.000147105 -0.000031679 -0.000026027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467825 RMS 0.000945283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705038 RMS 0.000412634 Search for a saddle point. Step number 72 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00520 0.00632 0.00826 0.01226 Eigenvalues --- 0.01611 0.01840 0.02288 0.02843 0.03317 Eigenvalues --- 0.03547 0.03686 0.03993 0.04310 0.04950 Eigenvalues --- 0.05597 0.06316 0.07742 0.08161 0.09606 Eigenvalues --- 0.09710 0.10320 0.11290 0.11570 0.12282 Eigenvalues --- 0.12465 0.13267 0.13789 0.15581 0.16761 Eigenvalues --- 0.18412 0.19246 0.21920 0.22323 0.25552 Eigenvalues --- 0.29261 0.30315 0.32047 0.32962 0.34231 Eigenvalues --- 0.35107 0.35679 0.35946 0.36563 0.36998 Eigenvalues --- 0.37250 0.37802 0.39288 0.42346 0.44586 Eigenvalues --- 0.45175 0.47164 0.52075 0.54561 0.62370 Eigenvalues --- 0.73373 0.76109 0.79376 0.96319 1.18850 Eigenvalues --- 1.38769 4.10777 6.25260 Eigenvectors required to have negative eigenvalues: D10 D42 D43 D44 R4 1 -0.42110 0.39518 0.38600 0.38334 -0.31729 D3 D12 D9 D8 A3 1 0.26659 -0.16470 0.13934 0.12999 -0.12617 RFO step: Lambda0=1.686742993D-04 Lambda=-1.15672207D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.17777862 RMS(Int)= 0.01989946 Iteration 2 RMS(Cart)= 0.07793215 RMS(Int)= 0.00304384 Iteration 3 RMS(Cart)= 0.00284444 RMS(Int)= 0.00275602 Iteration 4 RMS(Cart)= 0.00003078 RMS(Int)= 0.00275602 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00275602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00036 0.00000 -0.00110 -0.00155 2.66098 R2 2.83078 -0.00026 0.00000 -0.00099 -0.00137 2.82941 R3 2.29864 0.00043 0.00000 -0.00010 -0.00010 2.29854 R4 9.85693 0.00005 0.00000 0.24378 0.24378 10.10071 R5 2.66267 0.00004 0.00000 -0.00005 0.00024 2.66292 R6 2.83283 -0.00081 0.00000 0.00075 0.00129 2.83412 R7 2.29856 0.00035 0.00000 -0.00006 -0.00006 2.29850 R8 2.54739 0.00073 0.00000 0.00041 0.00041 2.54780 R9 2.06057 0.00001 0.00000 0.00025 0.00025 2.06082 R10 2.05975 0.00027 0.00000 -0.00041 -0.00041 2.05935 R11 2.80169 0.00018 0.00000 0.00016 0.00012 2.80181 R12 2.53534 0.00042 0.00000 -0.00076 -0.00073 2.53462 R13 2.08076 -0.00001 0.00000 0.00000 0.00000 2.08076 R14 2.87703 -0.00021 0.00000 -0.00141 -0.00149 2.87555 R15 2.12342 0.00171 0.00000 0.00108 0.00108 2.12449 R16 2.12343 -0.00002 0.00000 0.00104 0.00104 2.12447 R17 2.80055 0.00009 0.00000 0.00015 0.00013 2.80067 R18 2.12790 -0.00048 0.00000 -0.00040 -0.00040 2.12750 R19 2.12636 0.00000 0.00000 0.00023 0.00023 2.12659 R20 2.53565 0.00016 0.00000 0.00037 0.00042 2.53608 R21 2.08060 0.00002 0.00000 0.00026 0.00026 2.08086 R22 2.73666 -0.00013 0.00000 -0.00007 0.00000 2.73667 R23 2.07896 -0.00002 0.00000 -0.00019 -0.00019 2.07877 R24 2.07878 0.00002 0.00000 0.00004 0.00004 2.07882 A1 1.89192 -0.00072 0.00000 0.00084 0.00173 1.89365 A2 2.04135 0.00046 0.00000 -0.00522 -0.00594 2.03542 A3 2.90322 -0.00021 0.00000 0.09531 0.09006 2.99328 A4 2.34983 0.00026 0.00000 0.00430 0.00388 2.35371 A5 1.01526 0.00052 0.00000 0.08245 0.08467 1.09994 A6 1.33492 -0.00023 0.00000 -0.08001 -0.08052 1.25439 A7 1.87341 0.00084 0.00000 -0.00032 -0.00143 1.87198 A8 1.89159 -0.00055 0.00000 -0.00043 -0.00021 1.89138 A9 2.04394 0.00013 0.00000 -0.00020 -0.00029 2.04365 A10 2.34743 0.00042 0.00000 0.00068 0.00052 2.34794 A11 1.88303 0.00037 0.00000 0.00008 -0.00013 1.88290 A12 2.12204 -0.00015 0.00000 -0.00110 -0.00110 2.12094 A13 2.27790 -0.00022 0.00000 0.00102 0.00114 2.27904 A14 1.88350 0.00011 0.00000 -0.00081 -0.00150 1.88200 A15 2.11591 0.00060 0.00000 0.00336 0.00362 2.11953 A16 2.28359 -0.00070 0.00000 -0.00239 -0.00200 2.28159 A17 2.15223 0.00012 0.00000 0.00175 0.00152 2.15375 A18 2.01217 -0.00014 0.00000 -0.00209 -0.00198 2.01018 A19 2.11868 0.00002 0.00000 0.00044 0.00054 2.11922 A20 2.02118 -0.00024 0.00000 0.00152 0.00121 2.02239 A21 1.86338 0.00098 0.00000 0.00071 0.00078 1.86416 A22 1.89704 -0.00030 0.00000 -0.00510 -0.00503 1.89201 A23 1.89827 0.00010 0.00000 0.00824 0.00830 1.90658 A24 1.90333 0.00015 0.00000 0.00121 0.00131 1.90465 A25 1.87536 -0.00074 0.00000 -0.00733 -0.00739 1.86797 A26 2.02182 0.00017 0.00000 0.00101 0.00066 2.02248 A27 1.90031 -0.00031 0.00000 0.00116 0.00126 1.90157 A28 1.90531 0.00013 0.00000 -0.00144 -0.00135 1.90396 A29 1.88229 0.00038 0.00000 0.00136 0.00146 1.88375 A30 1.88688 -0.00028 0.00000 -0.00250 -0.00238 1.88450 A31 1.86069 -0.00011 0.00000 0.00039 0.00035 1.86104 A32 2.15228 0.00009 0.00000 0.00183 0.00163 2.15390 A33 2.01200 -0.00006 0.00000 -0.00068 -0.00058 2.01142 A34 2.11889 -0.00003 0.00000 -0.00116 -0.00106 2.11783 A35 2.10678 -0.00016 0.00000 -0.00071 -0.00080 2.10598 A36 2.12660 0.00010 0.00000 0.00030 0.00035 2.12694 A37 2.04981 0.00007 0.00000 0.00041 0.00045 2.05026 A38 2.10610 -0.00002 0.00000 0.00011 0.00000 2.10610 A39 2.12724 0.00000 0.00000 -0.00017 -0.00011 2.12713 A40 2.04980 0.00002 0.00000 0.00006 0.00011 2.04992 A41 2.68886 0.00005 0.00000 0.05512 0.05512 2.74398 D1 0.03486 -0.00061 0.00000 0.02086 0.02881 0.06367 D2 -3.11829 0.00011 0.00000 0.01492 0.01437 -3.10392 D3 0.20829 -0.00042 0.00000 -0.20391 -0.20745 0.00084 D4 -0.05039 0.00106 0.00000 -0.01478 -0.02364 -0.07403 D5 3.10913 0.00040 0.00000 -0.02254 -0.03148 3.07765 D6 3.10568 0.00015 0.00000 -0.00724 -0.00533 3.10035 D7 -0.01798 -0.00051 0.00000 -0.01500 -0.01317 -0.03116 D8 3.13918 0.00114 0.00000 -0.09768 -0.08202 3.05715 D9 0.01552 0.00048 0.00000 -0.10544 -0.08987 -0.07435 D10 -0.32163 0.00013 0.00000 0.32030 0.32245 0.00082 D11 -0.12769 0.00033 0.00000 0.05820 0.06165 -0.06604 D12 2.98939 -0.00039 0.00000 0.12399 0.11838 3.10777 D13 -0.00898 0.00002 0.00000 -0.01920 -0.02359 -0.03257 D14 -3.13103 -0.00013 0.00000 -0.02131 -0.02416 3.12800 D15 -0.02308 0.00065 0.00000 0.01016 0.00902 -0.01406 D16 3.13873 0.00005 0.00000 0.00993 0.01264 -3.13181 D17 3.09412 0.00082 0.00000 0.01277 0.00971 3.10383 D18 -0.02725 0.00023 0.00000 0.01254 0.01333 -0.01393 D19 0.04345 -0.00098 0.00000 0.00271 0.00857 0.05202 D20 -3.11841 -0.00022 0.00000 0.01157 0.01748 -3.10093 D21 -3.12080 -0.00032 0.00000 0.00294 0.00447 -3.11633 D22 0.00053 0.00045 0.00000 0.01179 0.01338 0.01391 D23 -0.09549 -0.00026 0.00000 0.03877 0.03878 -0.05671 D24 2.02075 0.00046 0.00000 0.05087 0.05086 2.07161 D25 -2.24433 -0.00005 0.00000 0.04015 0.04019 -2.20415 D26 3.06191 -0.00028 0.00000 0.03166 0.03167 3.09358 D27 -1.10503 0.00044 0.00000 0.04375 0.04374 -1.06129 D28 0.91307 -0.00007 0.00000 0.03303 0.03307 0.94614 D29 0.01753 0.00001 0.00000 0.00004 0.00005 0.01758 D30 -3.13458 0.00019 0.00000 0.00040 0.00040 -3.13418 D31 -3.14081 0.00002 0.00000 0.00755 0.00758 -3.13323 D32 -0.00974 0.00020 0.00000 0.00791 0.00793 -0.00181 D33 0.11685 0.00040 0.00000 -0.05360 -0.05358 0.06327 D34 2.24098 0.00078 0.00000 -0.05020 -0.05020 2.19077 D35 -2.01726 0.00055 0.00000 -0.04988 -0.04983 -2.06709 D36 -1.98057 -0.00080 0.00000 -0.06178 -0.06176 -2.04234 D37 0.14355 -0.00042 0.00000 -0.05837 -0.05839 0.08516 D38 2.16850 -0.00064 0.00000 -0.05806 -0.05802 2.11049 D39 2.26238 -0.00005 0.00000 -0.05830 -0.05832 2.20406 D40 -1.89668 0.00033 0.00000 -0.05490 -0.05495 -1.95162 D41 0.12827 0.00010 0.00000 -0.05458 -0.05457 0.07370 D42 3.11326 -0.00020 0.00000 -0.30390 -0.30378 2.80948 D43 -0.97735 0.00019 0.00000 -0.29654 -0.29665 -1.27400 D44 1.08068 0.00002 0.00000 -0.29473 -0.29475 0.78592 D45 -0.07227 -0.00034 0.00000 0.03484 0.03485 -0.03742 D46 3.06300 0.00005 0.00000 0.03294 0.03295 3.09595 D47 -2.20598 -0.00035 0.00000 0.03157 0.03161 -2.17437 D48 0.92929 0.00004 0.00000 0.02967 0.02971 0.95900 D49 2.07158 -0.00027 0.00000 0.03169 0.03167 2.10324 D50 -1.07634 0.00011 0.00000 0.02979 0.02976 -1.04657 D51 -0.00680 0.00006 0.00000 0.00421 0.00421 -0.00259 D52 3.13610 0.00021 0.00000 0.00037 0.00037 3.13647 D53 3.14149 -0.00035 0.00000 0.00622 0.00622 -3.13547 D54 0.00121 -0.00020 0.00000 0.00238 0.00238 0.00359 D55 0.03803 0.00010 0.00000 -0.02354 -0.02354 0.01450 D56 -3.09349 -0.00007 0.00000 -0.02388 -0.02387 -3.11736 D57 -3.10482 -0.00004 0.00000 -0.01986 -0.01986 -3.12467 D58 0.04684 -0.00021 0.00000 -0.02020 -0.02019 0.02665 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 1.005754 0.001800 NO RMS Displacement 0.245794 0.001200 NO Predicted change in Energy= 5.059900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.619379 -1.730351 0.438063 2 8 0 -5.875068 -2.320319 0.197190 3 6 0 -6.328753 -1.843679 -1.048884 4 6 0 -5.315597 -0.874639 -1.581544 5 6 0 -4.321488 -0.775627 -0.676181 6 1 0 -5.458618 -0.367558 -2.536365 7 1 0 -3.424029 -0.157475 -0.670417 8 8 0 -7.403258 -2.256400 -1.441979 9 8 0 -4.049653 -2.059743 1.460995 10 6 0 1.665074 1.905093 1.508400 11 6 0 0.868239 1.553475 0.308534 12 6 0 1.634078 0.888234 -0.825679 13 6 0 3.062788 0.598318 -0.558814 14 6 0 3.682924 0.929179 0.584433 15 6 0 2.966151 1.608611 1.643601 16 1 0 1.127038 -0.081645 -1.089738 17 1 0 0.046915 0.867553 0.653263 18 1 0 0.376498 2.487912 -0.077331 19 1 0 1.109995 2.428255 2.302499 20 1 0 3.595440 0.076554 -1.369099 21 1 0 4.744207 0.697258 0.757582 22 1 0 3.531829 1.875661 2.548493 23 1 0 1.577203 1.540921 -1.740647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408132 0.000000 3 C 2.268438 1.409154 0.000000 4 C 2.301255 2.359426 1.499750 0.000000 5 C 1.497257 2.358488 2.304074 1.348235 0.000000 6 H 3.377684 3.385119 2.269068 1.090537 2.218078 7 H 2.265287 3.382045 3.379932 2.218672 1.089760 8 O 3.400186 2.241947 1.216316 2.507403 3.503776 9 O 1.216337 2.235451 3.397127 3.502017 2.508061 10 C 7.338694 8.742261 9.192076 8.124311 6.913579 11 C 6.396424 7.777587 8.073408 6.907095 5.773010 12 C 6.896358 8.229723 8.421392 7.209510 6.185430 13 C 8.089014 9.432669 9.716200 8.568133 7.511925 14 C 8.719104 10.102694 10.516185 9.429666 8.280467 15 C 8.375098 9.782421 10.274387 9.227971 8.010972 16 H 6.170391 7.463065 7.661283 6.509859 5.508092 17 H 5.345065 6.740951 7.134229 6.065157 4.852876 18 H 6.558824 7.891548 8.041579 6.780071 5.751555 19 H 7.320919 8.704734 9.209568 8.202629 6.974123 20 H 8.603139 9.893877 10.113330 8.964178 7.992753 21 H 9.678436 11.053905 11.503483 10.447106 9.295799 22 H 9.159664 10.565254 11.135784 10.143880 8.893955 23 H 7.337958 8.613985 8.627757 7.305541 6.426043 6 7 8 9 10 6 H 0.000000 7 H 2.768655 0.000000 8 O 2.923531 4.564543 0.000000 9 O 4.563722 2.924541 4.439887 0.000000 10 C 8.501297 5.907656 10.404682 6.955593 0.000000 11 C 7.198120 4.723268 9.273462 6.210408 1.482653 12 C 7.403363 5.167404 9.588638 6.798841 2.546151 13 C 8.801021 6.531651 10.884278 7.856954 2.816849 14 C 9.746215 7.298236 11.711435 8.336352 2.424427 15 C 9.610104 7.021976 11.488419 7.919070 1.341262 16 H 6.748729 4.570973 8.810198 6.100593 3.314654 17 H 6.481521 3.853604 8.345909 5.099349 2.103850 18 H 6.946160 4.668387 9.213869 6.529811 2.124770 19 H 8.624259 6.006796 10.413577 6.890009 1.101092 20 H 9.139787 7.058037 11.243636 8.427375 3.917892 21 H 10.774115 8.336056 12.693426 9.242717 3.391704 22 H 10.569576 7.929627 12.352082 8.610977 2.137156 23 H 7.333364 5.389087 9.754872 7.407887 3.270574 11 12 13 14 15 11 C 0.000000 12 C 1.521674 0.000000 13 C 2.545714 1.482053 0.000000 14 C 2.896260 2.487542 1.342033 0.000000 15 C 2.487304 2.896671 2.425008 1.448181 0.000000 16 H 2.166969 1.125825 2.119281 3.218255 3.702761 17 H 1.124233 2.169512 3.261457 3.637183 3.170469 18 H 1.124221 2.168063 3.319419 3.714840 3.231266 19 H 2.190795 3.525878 3.917803 3.437869 2.133372 20 H 3.526099 2.191136 1.101144 2.133287 3.437960 21 H 3.994732 3.495152 2.137723 1.100040 2.185652 22 H 3.495130 3.995185 3.392191 2.185449 1.100062 23 H 2.168394 1.125345 2.119479 3.195981 3.658811 16 17 18 19 20 16 H 0.000000 17 H 2.259578 0.000000 18 H 2.861975 1.807749 0.000000 19 H 4.219852 2.507171 2.491017 0.000000 20 H 2.489192 4.160248 4.224323 5.018821 0.000000 21 H 4.135600 4.701535 4.793787 4.311683 2.495538 22 H 4.780249 4.093019 4.150411 2.496228 4.311422 23 H 1.805284 2.919933 2.259448 4.165654 2.521052 21 22 23 21 H 0.000000 22 H 2.462895 0.000000 23 H 4.121023 4.725393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.030721 -0.861864 -0.246401 2 8 0 -4.431581 -0.808015 -0.378790 3 6 0 -4.842996 0.470286 0.048294 4 6 0 -3.632747 1.226929 0.508769 5 6 0 -2.562611 0.418044 0.373670 6 1 0 -3.708904 2.244183 0.894339 7 1 0 -1.514611 0.577207 0.626534 8 8 0 -6.032969 0.716115 -0.006082 9 8 0 -2.487949 -1.887872 -0.609970 10 6 0 4.196423 -0.879909 1.028157 11 6 0 3.188610 0.187130 0.818392 12 6 0 3.539045 1.235179 -0.227687 13 6 0 4.804782 1.014001 -0.966247 14 6 0 5.633921 -0.012313 -0.720763 15 6 0 5.324995 -0.981008 0.310460 16 1 0 2.704092 1.293728 -0.980619 17 1 0 2.230908 -0.323368 0.524968 18 1 0 3.001606 0.697188 1.802639 19 1 0 3.953004 -1.604918 1.820314 20 1 0 5.025809 1.753724 -1.751406 21 1 0 6.565470 -0.154835 -1.288206 22 1 0 6.052804 -1.787658 0.482928 23 1 0 3.597611 2.244079 0.267382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323178 0.1512372 0.1462780 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 382.8133368566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.021572 0.003781 0.000631 Ang= 2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.932787158206E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9979 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 -0.002104548 0.004085197 0.004721286 2 8 0.000587051 -0.001524617 -0.003494257 3 6 -0.000107011 0.000912414 -0.000546956 4 6 -0.002379886 0.000960857 0.001292247 5 6 0.001684697 -0.003655329 -0.001421104 6 1 0.000047477 0.000120908 0.000179110 7 1 0.000493930 -0.000024748 -0.000622602 8 8 -0.000102330 -0.000482071 -0.000367929 9 8 0.001827892 -0.000402018 0.000244182 10 6 -0.000390710 0.001016425 -0.000434301 11 6 0.001622570 -0.000598693 0.001563615 12 6 0.000105731 0.000051675 0.000147965 13 6 -0.000113889 -0.000844619 0.000441647 14 6 -0.000257917 -0.000269726 0.000099445 15 6 0.001127604 0.000638820 -0.000414981 16 1 -0.000107747 0.000513123 -0.000173753 17 1 -0.001616404 -0.000507256 -0.001091998 18 1 -0.000264830 -0.000097666 -0.000047756 19 1 -0.000009058 -0.000104156 0.000127414 20 1 0.000053044 0.000403102 -0.000197589 21 1 0.000024066 0.000138942 -0.000052543 22 1 -0.000041735 -0.000223407 0.000114164 23 1 -0.000077997 -0.000107156 -0.000065307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721286 RMS 0.001234101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710195 RMS 0.000547989 Search for a saddle point. Step number 73 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00335 0.00633 0.00817 0.01230 Eigenvalues --- 0.01587 0.01840 0.02282 0.02840 0.03296 Eigenvalues --- 0.03543 0.03676 0.03994 0.04306 0.04890 Eigenvalues --- 0.05590 0.06297 0.07651 0.08091 0.09400 Eigenvalues --- 0.09615 0.10029 0.11171 0.11520 0.12120 Eigenvalues --- 0.12395 0.13213 0.13656 0.15567 0.16710 Eigenvalues --- 0.18293 0.19068 0.21879 0.22215 0.24994 Eigenvalues --- 0.29200 0.30296 0.32041 0.32947 0.34165 Eigenvalues --- 0.35096 0.35674 0.35940 0.36541 0.36998 Eigenvalues --- 0.37138 0.37509 0.39149 0.42160 0.44462 Eigenvalues --- 0.45016 0.47099 0.52043 0.54510 0.61248 Eigenvalues --- 0.72722 0.76096 0.79335 0.95464 1.18814 Eigenvalues --- 1.37932 3.86448 6.18935 Eigenvectors required to have negative eigenvalues: D42 D44 D43 D10 R4 1 -0.41688 -0.40571 -0.40371 0.38225 0.31576 D3 D12 D36 D11 D38 1 -0.23294 0.12030 -0.10103 0.09583 -0.09516 RFO step: Lambda0=4.200685587D-04 Lambda=-3.23111093D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.15953898 RMS(Int)= 0.02658808 Iteration 2 RMS(Cart)= 0.10545436 RMS(Int)= 0.00286639 Iteration 3 RMS(Cart)= 0.00521515 RMS(Int)= 0.00127038 Iteration 4 RMS(Cart)= 0.00001524 RMS(Int)= 0.00127037 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00127037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66098 0.00153 0.00000 0.00030 0.00030 2.66128 R2 2.82941 0.00001 0.00000 0.00027 0.00037 2.82977 R3 2.29854 0.00117 0.00000 0.00036 0.00036 2.29890 R4 10.10071 0.00005 0.00000 0.26725 0.26725 10.36796 R5 2.66292 0.00012 0.00000 0.00096 0.00100 2.66392 R6 2.83412 -0.00118 0.00000 -0.00189 -0.00194 2.83217 R7 2.29850 0.00037 0.00000 -0.00017 -0.00017 2.29833 R8 2.54780 0.00082 0.00000 -0.00061 -0.00070 2.54710 R9 2.06082 -0.00011 0.00000 -0.00007 -0.00007 2.06074 R10 2.05935 0.00039 0.00000 0.00074 0.00074 2.06008 R11 2.80181 0.00020 0.00000 -0.00065 -0.00075 2.80106 R12 2.53462 0.00083 0.00000 0.00075 0.00080 2.53542 R13 2.08076 0.00005 0.00000 0.00029 0.00029 2.08105 R14 2.87555 -0.00014 0.00000 -0.00206 -0.00221 2.87334 R15 2.12449 0.00119 0.00000 -0.00228 -0.00228 2.12222 R16 2.12447 0.00005 0.00000 0.00263 0.00263 2.12710 R17 2.80067 -0.00003 0.00000 -0.00109 -0.00113 2.79955 R18 2.12750 -0.00035 0.00000 0.00108 0.00108 2.12858 R19 2.12659 -0.00001 0.00000 0.00094 0.00094 2.12753 R20 2.53608 -0.00013 0.00000 0.00041 0.00051 2.53659 R21 2.08086 -0.00002 0.00000 0.00008 0.00008 2.08095 R22 2.73667 -0.00013 0.00000 -0.00033 -0.00017 2.73649 R23 2.07877 -0.00001 0.00000 0.00032 0.00032 2.07910 R24 2.07882 0.00002 0.00000 -0.00008 -0.00008 2.07873 A1 1.89365 -0.00152 0.00000 -0.00395 -0.00446 1.88919 A2 2.03542 0.00171 0.00000 0.01481 0.01536 2.05078 A3 2.99328 -0.00110 0.00000 0.05176 0.04863 3.04191 A4 2.35371 -0.00014 0.00000 -0.01037 -0.01061 2.34310 A5 1.09994 0.00043 0.00000 0.05760 0.05652 1.15646 A6 1.25439 -0.00062 0.00000 -0.06766 -0.06699 1.18740 A7 1.87198 0.00121 0.00000 0.00137 0.00128 1.87326 A8 1.89138 -0.00064 0.00000 -0.00060 -0.00066 1.89071 A9 2.04365 0.00034 0.00000 0.00022 0.00026 2.04391 A10 2.34794 0.00031 0.00000 0.00046 0.00046 2.34841 A11 1.88290 0.00054 0.00000 -0.00100 -0.00124 1.88166 A12 2.12094 -0.00013 0.00000 0.00094 0.00097 2.12191 A13 2.27904 -0.00039 0.00000 -0.00013 -0.00002 2.27902 A14 1.88200 0.00054 0.00000 0.00237 0.00248 1.88448 A15 2.11953 0.00015 0.00000 0.00126 0.00118 2.12071 A16 2.28159 -0.00068 0.00000 -0.00355 -0.00361 2.27798 A17 2.15375 -0.00012 0.00000 0.00064 0.00015 2.15390 A18 2.01018 0.00012 0.00000 0.00100 0.00124 2.01142 A19 2.11922 0.00000 0.00000 -0.00159 -0.00136 2.11786 A20 2.02239 -0.00014 0.00000 0.00098 0.00030 2.02269 A21 1.86416 0.00125 0.00000 -0.00250 -0.00243 1.86174 A22 1.89201 -0.00021 0.00000 -0.00144 -0.00128 1.89074 A23 1.90658 -0.00063 0.00000 0.02119 0.02139 1.92797 A24 1.90465 0.00009 0.00000 -0.00620 -0.00600 1.89864 A25 1.86797 -0.00037 0.00000 -0.01334 -0.01341 1.85456 A26 2.02248 0.00024 0.00000 0.00254 0.00183 2.02430 A27 1.90157 -0.00024 0.00000 0.00234 0.00250 1.90408 A28 1.90396 0.00004 0.00000 -0.00500 -0.00480 1.89916 A29 1.88375 0.00020 0.00000 0.00576 0.00598 1.88973 A30 1.88450 -0.00015 0.00000 -0.00320 -0.00300 1.88149 A31 1.86104 -0.00012 0.00000 -0.00285 -0.00293 1.85812 A32 2.15390 0.00002 0.00000 -0.00008 -0.00045 2.15345 A33 2.01142 -0.00007 0.00000 -0.00113 -0.00094 2.01048 A34 2.11783 0.00006 0.00000 0.00121 0.00139 2.11922 A35 2.10598 0.00003 0.00000 -0.00015 -0.00034 2.10564 A36 2.12694 -0.00001 0.00000 0.00000 0.00008 2.12702 A37 2.05026 -0.00003 0.00000 0.00014 0.00022 2.05048 A38 2.10610 -0.00004 0.00000 0.00034 0.00011 2.10620 A39 2.12713 0.00004 0.00000 -0.00183 -0.00171 2.12542 A40 2.04992 0.00001 0.00000 0.00149 0.00161 2.05153 A41 2.74398 -0.00004 0.00000 0.02467 0.02467 2.76865 D1 0.06367 -0.00111 0.00000 0.02677 0.03015 0.09382 D2 -3.10392 0.00022 0.00000 0.04230 0.04202 -3.06190 D3 0.00084 -0.00048 0.00000 -0.17641 -0.17714 -0.17630 D4 -0.07403 0.00158 0.00000 -0.02121 -0.02509 -0.09912 D5 3.07765 0.00086 0.00000 -0.02824 -0.03223 3.04542 D6 3.10035 -0.00013 0.00000 -0.04138 -0.04039 3.05996 D7 -0.03116 -0.00085 0.00000 -0.04840 -0.04753 -0.07868 D8 3.05715 0.00161 0.00000 -0.05093 -0.04370 3.01346 D9 -0.07435 0.00089 0.00000 -0.05795 -0.05084 -0.12519 D10 0.00082 0.00001 0.00000 0.30109 0.30209 0.30291 D11 -0.06604 0.00066 0.00000 0.08669 0.08842 0.02239 D12 3.10777 -0.00063 0.00000 0.09485 0.09212 -3.08329 D13 -0.03257 0.00032 0.00000 -0.02277 -0.02463 -0.05721 D14 3.12800 0.00018 0.00000 -0.02634 -0.02757 3.10043 D15 -0.01406 0.00064 0.00000 0.00966 0.00903 -0.00503 D16 -3.13181 -0.00003 0.00000 0.01735 0.01854 -3.11328 D17 3.10383 0.00081 0.00000 0.01410 0.01269 3.11652 D18 -0.01393 0.00014 0.00000 0.02179 0.02220 0.00828 D19 0.05202 -0.00124 0.00000 0.00691 0.00960 0.06162 D20 -3.10093 -0.00042 0.00000 0.01486 0.01766 -3.08327 D21 -3.11633 -0.00048 0.00000 -0.00171 -0.00105 -3.11738 D22 0.01391 0.00034 0.00000 0.00624 0.00700 0.02091 D23 -0.05671 -0.00011 0.00000 0.06022 0.06017 0.00346 D24 2.07161 -0.00007 0.00000 0.08632 0.08625 2.15786 D25 -2.20415 0.00003 0.00000 0.06885 0.06888 -2.13527 D26 3.09358 -0.00005 0.00000 0.05341 0.05338 -3.13623 D27 -1.06129 0.00000 0.00000 0.07952 0.07946 -0.98183 D28 0.94614 0.00010 0.00000 0.06204 0.06209 1.00823 D29 0.01758 -0.00019 0.00000 -0.00485 -0.00485 0.01273 D30 -3.13418 0.00012 0.00000 -0.00372 -0.00371 -3.13788 D31 -3.13323 -0.00026 0.00000 0.00238 0.00235 -3.13088 D32 -0.00181 0.00005 0.00000 0.00351 0.00350 0.00169 D33 0.06327 0.00035 0.00000 -0.07676 -0.07675 -0.01348 D34 2.19077 0.00060 0.00000 -0.06554 -0.06556 2.12522 D35 -2.06709 0.00035 0.00000 -0.07039 -0.07031 -2.13740 D36 -2.04234 -0.00070 0.00000 -0.09048 -0.09051 -2.13285 D37 0.08516 -0.00045 0.00000 -0.07926 -0.07932 0.00584 D38 2.11049 -0.00071 0.00000 -0.08412 -0.08408 2.02641 D39 2.20406 0.00005 0.00000 -0.08291 -0.08298 2.12108 D40 -1.95162 0.00030 0.00000 -0.07169 -0.07179 -2.02342 D41 0.07370 0.00004 0.00000 -0.07655 -0.07654 -0.00285 D42 2.80948 -0.00002 0.00000 -0.35884 -0.35858 2.45089 D43 -1.27400 0.00023 0.00000 -0.34597 -0.34615 -1.62015 D44 0.78592 -0.00021 0.00000 -0.34949 -0.34956 0.43636 D45 -0.03742 -0.00031 0.00000 0.04570 0.04569 0.00827 D46 3.09595 0.00006 0.00000 0.04588 0.04589 -3.14135 D47 -2.17437 -0.00032 0.00000 0.03638 0.03641 -2.13796 D48 0.95900 0.00005 0.00000 0.03656 0.03660 0.99560 D49 2.10324 -0.00021 0.00000 0.03840 0.03832 2.14157 D50 -1.04657 0.00015 0.00000 0.03858 0.03852 -1.00806 D51 -0.00259 0.00000 0.00000 0.01028 0.01030 0.00770 D52 3.13647 0.00022 0.00000 0.00299 0.00301 3.13949 D53 -3.13547 -0.00039 0.00000 0.01010 0.01010 -3.12538 D54 0.00359 -0.00016 0.00000 0.00281 0.00282 0.00640 D55 0.01450 0.00026 0.00000 -0.03329 -0.03326 -0.01876 D56 -3.11736 -0.00004 0.00000 -0.03435 -0.03434 3.13148 D57 -3.12467 0.00004 0.00000 -0.02631 -0.02629 3.13222 D58 0.02665 -0.00025 0.00000 -0.02737 -0.02737 -0.00072 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.835052 0.001800 NO RMS Displacement 0.250526 0.001200 NO Predicted change in Energy= 3.098931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.705907 -1.826265 0.337822 2 8 0 -5.976892 -2.411554 0.178700 3 6 0 -6.568053 -1.828455 -0.960482 4 6 0 -5.641344 -0.773694 -1.484748 5 6 0 -4.559518 -0.739112 -0.681504 6 1 0 -5.900509 -0.165773 -2.352187 7 1 0 -3.688809 -0.083264 -0.693937 8 8 0 -7.663720 -2.241604 -1.289152 9 8 0 -3.994884 -2.259740 1.224660 10 6 0 1.627561 1.828688 1.451378 11 6 0 0.985394 1.402426 0.185278 12 6 0 1.910473 0.792261 -0.855809 13 6 0 3.342764 0.714374 -0.485415 14 6 0 3.824999 1.138765 0.693194 15 6 0 2.941188 1.701405 1.692834 16 1 0 1.552595 -0.246759 -1.103043 17 1 0 0.174686 0.676839 0.463613 18 1 0 0.468526 2.294105 -0.267232 19 1 0 0.947111 2.264175 2.199761 20 1 0 4.000847 0.270653 -1.248734 21 1 0 4.894043 1.067135 0.943153 22 1 0 3.389224 2.023964 2.644285 23 1 0 1.832760 1.391015 -1.806058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408291 0.000000 3 C 2.270063 1.409685 0.000000 4 C 2.303195 2.358439 1.498721 0.000000 5 C 1.497450 2.354987 2.301893 1.347866 0.000000 6 H 3.379416 3.384488 2.268693 1.090498 2.217691 7 H 2.266510 3.379017 3.377393 2.216860 1.090149 8 O 3.401206 2.242513 1.216224 2.506595 3.501827 9 O 1.216527 2.246204 3.403241 3.501436 2.502915 10 C 7.396723 8.799265 9.293000 8.260158 7.030130 11 C 6.545122 7.938508 8.294934 7.172039 6.006958 12 C 7.215118 8.575848 8.874938 7.738070 6.651035 13 C 8.480193 9.852332 10.242849 9.161179 8.037234 14 C 9.038476 10.437745 10.934101 9.900130 8.701514 15 C 8.529864 9.936860 10.484544 9.480664 8.237366 16 H 6.613605 7.938663 8.274479 7.223303 6.146383 17 H 5.486488 6.889213 7.332740 6.302886 5.072366 18 H 6.642161 7.992840 8.184714 6.944368 5.886701 19 H 7.221851 8.595867 9.122195 8.137075 6.902491 20 H 9.095152 10.430104 10.779193 9.701454 8.638357 21 H 10.044762 11.439532 11.974470 10.967121 9.760730 22 H 9.256090 10.652561 11.268667 10.316345 9.048644 23 H 7.596135 8.910076 9.036240 7.787903 6.831052 6 7 8 9 10 6 H 0.000000 7 H 2.765540 0.000000 8 O 2.923702 4.562086 0.000000 9 O 4.561791 2.917490 4.447464 0.000000 10 C 8.666995 6.043321 10.507411 6.955468 0.000000 11 C 7.504241 4.982817 9.500530 6.268569 1.482257 12 C 8.010519 5.669630 10.052726 6.965365 2.545060 13 C 9.470880 7.079741 11.424819 8.100049 2.816875 14 C 10.274320 7.737881 12.138668 8.543001 2.424782 15 C 9.900714 7.269015 11.700583 8.001185 1.341685 16 H 7.557491 5.259887 9.431569 6.343881 3.292137 17 H 6.748831 4.104178 8.545766 5.156357 2.100781 18 H 7.138812 4.808056 9.367519 6.548686 2.124522 19 H 8.574075 5.947748 10.325743 6.770521 1.101244 20 H 9.972207 7.717763 11.932108 8.743700 3.917979 21 H 11.353487 8.812993 13.176811 9.495282 3.392368 22 H 10.773060 8.104486 12.483372 8.653931 2.136497 23 H 7.907293 5.822202 10.180679 7.514965 3.293107 11 12 13 14 15 11 C 0.000000 12 C 1.520504 0.000000 13 C 2.545670 1.481457 0.000000 14 C 2.896697 2.486943 1.342304 0.000000 15 C 2.487417 2.895599 2.424926 1.448090 0.000000 16 H 2.168248 1.126395 2.123663 3.210914 3.679737 17 H 1.123029 2.183381 3.307382 3.686579 3.195974 18 H 1.125615 2.163601 3.287004 3.677382 3.210484 19 H 2.191396 3.525776 3.918061 3.437808 2.133079 20 H 3.525657 2.190006 1.101189 2.134392 3.438423 21 H 3.995539 3.494783 2.138157 1.100212 2.185855 22 H 3.494485 3.994303 3.392965 2.186374 1.100018 23 H 2.164157 1.125841 2.117085 3.206073 3.683368 16 17 18 19 20 16 H 0.000000 17 H 2.281683 0.000000 18 H 2.886135 1.798895 0.000000 19 H 4.192841 2.475981 2.513163 0.000000 20 H 2.506568 4.211487 4.187481 5.019118 0.000000 21 H 4.132616 4.759687 4.749283 4.311640 2.497309 22 H 4.750986 4.111366 4.132842 2.493837 4.313210 23 H 1.804169 2.900114 2.246039 4.194444 2.503282 21 22 23 21 H 0.000000 22 H 2.464518 0.000000 23 H 4.127289 4.756970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.125245 -0.792155 -0.276546 2 8 0 -4.527920 -0.821132 -0.398801 3 6 0 -5.016467 0.412590 0.077083 4 6 0 -3.857335 1.212363 0.589859 5 6 0 -2.741971 0.473567 0.425882 6 1 0 -3.995999 2.198570 1.034105 7 1 0 -1.709980 0.675614 0.713278 8 8 0 -6.216959 0.595981 0.010836 9 8 0 -2.503316 -1.740672 -0.716384 10 6 0 4.146618 -0.770063 1.076611 11 6 0 3.259940 0.328437 0.624741 12 6 0 3.804710 1.204635 -0.492145 13 6 0 5.161606 0.865114 -0.980276 14 6 0 5.888020 -0.153562 -0.494063 15 6 0 5.361360 -1.000664 0.555705 16 1 0 3.095785 1.169976 -1.366782 17 1 0 2.291070 -0.146798 0.313878 18 1 0 3.021562 0.978717 1.512052 19 1 0 3.739499 -1.401125 1.882062 20 1 0 5.543353 1.507924 -1.788782 21 1 0 6.893292 -0.384789 -0.876721 22 1 0 5.996092 -1.826525 0.909414 23 1 0 3.823459 2.273432 -0.138816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1552000 0.1412866 0.1377865 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.4585041125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.026768 0.003678 0.001683 Ang= 3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.930596469536E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9979 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 -0.001196438 0.004486703 0.004005593 2 8 0.001589161 -0.002775757 -0.002341132 3 6 -0.000148006 0.000713407 -0.000471462 4 6 -0.002628962 0.001404111 0.001908558 5 6 0.002530864 -0.002047713 -0.002240588 6 1 0.000134053 -0.000055137 0.000010654 7 1 0.000607505 -0.000466957 -0.000819439 8 8 -0.000252437 -0.000415708 -0.000017524 9 8 -0.000683472 -0.000844087 -0.000052702 10 6 0.000442846 0.001011537 -0.000093443 11 6 0.000457079 0.002143266 0.002063103 12 6 -0.001112707 -0.000687142 -0.000525826 13 6 0.000192790 -0.000667117 0.000754282 14 6 -0.000250574 -0.001100760 0.000176164 15 6 0.000562941 0.001169425 -0.000492584 16 1 0.000389101 0.000610550 0.000310525 17 1 -0.000703985 -0.002578124 -0.002226699 18 1 0.000133922 0.000250353 0.000320788 19 1 -0.000009372 -0.000215231 0.000021690 20 1 0.000092352 0.000429623 -0.000078866 21 1 -0.000136439 0.000170857 -0.000092214 22 1 0.000153093 -0.000231811 0.000042357 23 1 -0.000163314 -0.000304289 -0.000161236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486703 RMS 0.001290450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465443 RMS 0.000606812 Search for a saddle point. Step number 74 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00209 0.00633 0.00810 0.01235 Eigenvalues --- 0.01570 0.01838 0.02279 0.02836 0.03285 Eigenvalues --- 0.03534 0.03672 0.03984 0.04301 0.04858 Eigenvalues --- 0.05581 0.06291 0.07653 0.08061 0.09261 Eigenvalues --- 0.09595 0.09918 0.11161 0.11501 0.11928 Eigenvalues --- 0.12374 0.13178 0.13591 0.15547 0.16678 Eigenvalues --- 0.18125 0.18850 0.21823 0.22078 0.24071 Eigenvalues --- 0.29125 0.30267 0.32031 0.32929 0.34082 Eigenvalues --- 0.35079 0.35664 0.35934 0.36502 0.36834 Eigenvalues --- 0.36997 0.37391 0.38999 0.41983 0.44293 Eigenvalues --- 0.44852 0.47040 0.52005 0.54456 0.60641 Eigenvalues --- 0.72271 0.76073 0.79306 0.94680 1.18783 Eigenvalues --- 1.37057 3.69573 6.13621 Eigenvectors required to have negative eigenvalues: D10 D3 D42 D43 D44 1 0.46659 -0.39454 -0.34888 -0.34581 -0.33989 R4 A5 A3 A6 D1 1 0.29054 0.20314 0.20300 -0.15918 0.06759 RFO step: Lambda0=3.908195890D-04 Lambda=-2.21639857D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.02232944 RMS(Int)= 0.05139841 Iteration 2 RMS(Cart)= 0.01502028 RMS(Int)= 0.04791902 Iteration 3 RMS(Cart)= 0.01367751 RMS(Int)= 0.04463770 Iteration 4 RMS(Cart)= 0.01247108 RMS(Int)= 0.04153436 Iteration 5 RMS(Cart)= 0.01138662 RMS(Int)= 0.03859139 Iteration 6 RMS(Cart)= 0.01005449 RMS(Int)= 0.03591055 Iteration 7 RMS(Cart)= 0.00861048 RMS(Int)= 0.03360031 Iteration 8 RMS(Cart)= 0.00742182 RMS(Int)= 0.03160845 Iteration 9 RMS(Cart)= 0.00647855 RMS(Int)= 0.02986935 Iteration 10 RMS(Cart)= 0.00007474 RMS(Int)= 0.02984974 Iteration 11 RMS(Cart)= 0.00007450 RMS(Int)= 0.02983019 Iteration 12 RMS(Cart)= 0.00007427 RMS(Int)= 0.02981071 Iteration 13 RMS(Cart)= 0.00007403 RMS(Int)= 0.02979129 Iteration 14 RMS(Cart)= 0.00007379 RMS(Int)= 0.02977193 Iteration 15 RMS(Cart)= 0.00007356 RMS(Int)= 0.02975263 Iteration 16 RMS(Cart)= 0.00007332 RMS(Int)= 0.02973339 Iteration 17 RMS(Cart)= 0.00007309 RMS(Int)= 0.02971422 Iteration 18 RMS(Cart)= 0.00007285 RMS(Int)= 0.02969510 Iteration 19 RMS(Cart)= 0.00007262 RMS(Int)= 0.02967604 Iteration 20 RMS(Cart)= 0.00007239 RMS(Int)= 0.02965705 Iteration 21 RMS(Cart)= 0.00007216 RMS(Int)= 0.02963811 Iteration 22 RMS(Cart)= 0.00007193 RMS(Int)= 0.02961924 Iteration 23 RMS(Cart)= 0.00007170 RMS(Int)= 0.02960042 Iteration 24 RMS(Cart)= 0.00007148 RMS(Int)= 0.02958166 Iteration 25 RMS(Cart)= 0.00007125 RMS(Int)= 0.02956297 Iteration 26 RMS(Cart)= 0.00007102 RMS(Int)= 0.02954433 Iteration 27 RMS(Cart)= 0.00007080 RMS(Int)= 0.02952575 Iteration 28 RMS(Cart)= 0.00007058 RMS(Int)= 0.02950722 Iteration 29 RMS(Cart)= 0.00007035 RMS(Int)= 0.02948876 Iteration 30 RMS(Cart)= 0.00007013 RMS(Int)= 0.02947035 Iteration 31 RMS(Cart)= 0.00006991 RMS(Int)= 0.02945200 Iteration 32 RMS(Cart)= 0.00006969 RMS(Int)= 0.02943371 Iteration 33 RMS(Cart)= 0.00006947 RMS(Int)= 0.02941547 Iteration 34 RMS(Cart)= 0.00006926 RMS(Int)= 0.02939730 Iteration 35 RMS(Cart)= 0.00006904 RMS(Int)= 0.02937917 Iteration 36 RMS(Cart)= 0.00006882 RMS(Int)= 0.02936111 Iteration 37 RMS(Cart)= 0.00006861 RMS(Int)= 0.02934310 Iteration 38 RMS(Cart)= 0.00006839 RMS(Int)= 0.02932514 Iteration 39 RMS(Cart)= 0.00006818 RMS(Int)= 0.02930725 Iteration 40 RMS(Cart)= 0.00006797 RMS(Int)= 0.02928940 Iteration 41 RMS(Cart)= 0.00006776 RMS(Int)= 0.02927161 Iteration 42 RMS(Cart)= 0.00006755 RMS(Int)= 0.02925388 Iteration 43 RMS(Cart)= 0.00006734 RMS(Int)= 0.02923620 Iteration 44 RMS(Cart)= 0.00006713 RMS(Int)= 0.02921858 Iteration 45 RMS(Cart)= 0.00006692 RMS(Int)= 0.02920101 Iteration 46 RMS(Cart)= 0.00006671 RMS(Int)= 0.02918349 Iteration 47 RMS(Cart)= 0.00006651 RMS(Int)= 0.02916603 Iteration 48 RMS(Cart)= 0.00006630 RMS(Int)= 0.02914862 Iteration 49 RMS(Cart)= 0.00006610 RMS(Int)= 0.02913127 Iteration 50 RMS(Cart)= 0.00006589 RMS(Int)= 0.02911397 Iteration 51 RMS(Cart)= 0.00006569 RMS(Int)= 0.02909672 Iteration 52 RMS(Cart)= 0.00006549 RMS(Int)= 0.02907952 Iteration 53 RMS(Cart)= 0.00006529 RMS(Int)= 0.02906238 Iteration 54 RMS(Cart)= 0.00006509 RMS(Int)= 0.02904529 Iteration 55 RMS(Cart)= 0.00006489 RMS(Int)= 0.02902825 Iteration 56 RMS(Cart)= 0.00006469 RMS(Int)= 0.02901126 Iteration 57 RMS(Cart)= 0.00006449 RMS(Int)= 0.02899433 Iteration 58 RMS(Cart)= 0.00006429 RMS(Int)= 0.02897744 Iteration 59 RMS(Cart)= 0.00006410 RMS(Int)= 0.02896061 Iteration 60 RMS(Cart)= 0.00006390 RMS(Int)= 0.02894383 Iteration 61 RMS(Cart)= 0.00006371 RMS(Int)= 0.02892709 Iteration 62 RMS(Cart)= 0.00006351 RMS(Int)= 0.02891041 Iteration 63 RMS(Cart)= 0.00006332 RMS(Int)= 0.02889378 Iteration 64 RMS(Cart)= 0.00006313 RMS(Int)= 0.02887720 Iteration 65 RMS(Cart)= 0.00006293 RMS(Int)= 0.02886067 Iteration 66 RMS(Cart)= 0.00006274 RMS(Int)= 0.02884419 Iteration 67 RMS(Cart)= 0.00006255 RMS(Int)= 0.02882776 Iteration 68 RMS(Cart)= 0.00006236 RMS(Int)= 0.02881138 Iteration 69 RMS(Cart)= 0.00006218 RMS(Int)= 0.02879505 Iteration 70 RMS(Cart)= 0.00006199 RMS(Int)= 0.02877877 Iteration 71 RMS(Cart)= 0.00006180 RMS(Int)= 0.02876253 Iteration 72 RMS(Cart)= 0.00006162 RMS(Int)= 0.02874635 Iteration 73 RMS(Cart)= 0.00006143 RMS(Int)= 0.02873021 Iteration 74 RMS(Cart)= 0.00006124 RMS(Int)= 0.02871412 Iteration 75 RMS(Cart)= 0.00006106 RMS(Int)= 0.02869808 Iteration 76 RMS(Cart)= 0.00006088 RMS(Int)= 0.02868209 Iteration 77 RMS(Cart)= 0.00006069 RMS(Int)= 0.02866614 Iteration 78 RMS(Cart)= 0.00006051 RMS(Int)= 0.02865024 Iteration 79 RMS(Cart)= 0.00006033 RMS(Int)= 0.02863439 Iteration 80 RMS(Cart)= 0.00006015 RMS(Int)= 0.02861859 Iteration 81 RMS(Cart)= 0.00005997 RMS(Int)= 0.02860283 Iteration 82 RMS(Cart)= 0.00005979 RMS(Int)= 0.02858712 Iteration 83 RMS(Cart)= 0.00005962 RMS(Int)= 0.02857146 Iteration 84 RMS(Cart)= 0.00005944 RMS(Int)= 0.02855584 Iteration 85 RMS(Cart)= 0.00005926 RMS(Int)= 0.02854027 Iteration 86 RMS(Cart)= 0.00005908 RMS(Int)= 0.02852474 Iteration 87 RMS(Cart)= 0.00005891 RMS(Int)= 0.02850927 Iteration 88 RMS(Cart)= 0.00005873 RMS(Int)= 0.02849383 Iteration 89 RMS(Cart)= 0.00005856 RMS(Int)= 0.02847844 Iteration 90 RMS(Cart)= 0.00005839 RMS(Int)= 0.02846310 Iteration 91 RMS(Cart)= 0.00005821 RMS(Int)= 0.02844780 Iteration 92 RMS(Cart)= 0.00005804 RMS(Int)= 0.02843255 Iteration 93 RMS(Cart)= 0.00005787 RMS(Int)= 0.02841734 Iteration 94 RMS(Cart)= 0.00005770 RMS(Int)= 0.02840218 Iteration 95 RMS(Cart)= 0.00005753 RMS(Int)= 0.02838706 Iteration 96 RMS(Cart)= 0.00005736 RMS(Int)= 0.02837199 Iteration 97 RMS(Cart)= 0.00005719 RMS(Int)= 0.02835695 Iteration 98 RMS(Cart)= 0.00005703 RMS(Int)= 0.02834197 Iteration 99 RMS(Cart)= 0.00005686 RMS(Int)= 0.02832702 Iteration100 RMS(Cart)= 0.00005669 RMS(Int)= 0.02831212 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02061278 RMS(Int)= 0.04600075 Iteration 2 RMS(Cart)= 0.01393021 RMS(Int)= 0.04264260 Iteration 3 RMS(Cart)= 0.01268443 RMS(Int)= 0.03946774 Iteration 4 RMS(Cart)= 0.01118367 RMS(Int)= 0.03657702 Iteration 5 RMS(Cart)= 0.00949329 RMS(Int)= 0.03410004 Iteration 6 RMS(Cart)= 0.00808606 RMS(Int)= 0.03198900 Iteration 7 RMS(Cart)= 0.00699410 RMS(Int)= 0.03016200 Iteration 8 RMS(Cart)= 0.00612538 RMS(Int)= 0.02856112 Iteration 9 RMS(Cart)= 0.00542017 RMS(Int)= 0.02714397 Iteration 10 RMS(Cart)= 0.00483803 RMS(Int)= 0.02587861 Iteration 11 RMS(Cart)= 0.00435066 RMS(Int)= 0.02474046 Iteration 12 RMS(Cart)= 0.00393771 RMS(Int)= 0.02371021 Iteration 13 RMS(Cart)= 0.00358413 RMS(Int)= 0.02277243 Iteration 14 RMS(Cart)= 0.00327865 RMS(Int)= 0.02191461 Iteration 15 RMS(Cart)= 0.00301258 RMS(Int)= 0.02112651 Iteration 16 RMS(Cart)= 0.00277919 RMS(Int)= 0.02039962 Iteration 17 RMS(Cart)= 0.00257314 RMS(Int)= 0.01972681 Iteration 18 RMS(Cart)= 0.00239018 RMS(Int)= 0.01910206 Iteration 19 RMS(Cart)= 0.00222688 RMS(Int)= 0.01852024 New curvilinear step failed, DQL= 4.44D+00 SP=-7.93D-03. ITry= 2 IFail=1 DXMaxC= 5.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01833587 RMS(Int)= 0.04069828 Iteration 2 RMS(Cart)= 0.01398668 RMS(Int)= 0.03717578 Iteration 3 RMS(Cart)= 0.01151678 RMS(Int)= 0.03422889 Iteration 4 RMS(Cart)= 0.00943269 RMS(Int)= 0.03181431 Iteration 5 RMS(Cart)= 0.00791388 RMS(Int)= 0.02978743 Iteration 6 RMS(Cart)= 0.00676508 RMS(Int)= 0.02805380 Iteration 7 RMS(Cart)= 0.00587038 RMS(Int)= 0.02654864 Iteration 8 RMS(Cart)= 0.00515689 RMS(Int)= 0.02522577 Iteration 9 RMS(Cart)= 0.00457669 RMS(Int)= 0.02405125 Iteration 10 RMS(Cart)= 0.00409706 RMS(Int)= 0.02299946 Iteration 11 RMS(Cart)= 0.00369504 RMS(Int)= 0.02205061 Iteration 12 RMS(Cart)= 0.00335397 RMS(Int)= 0.02118917 Iteration 13 RMS(Cart)= 0.00306159 RMS(Int)= 0.02040273 Iteration 14 RMS(Cart)= 0.00280862 RMS(Int)= 0.01968121 Iteration 15 RMS(Cart)= 0.00258798 RMS(Int)= 0.01901637 Iteration 16 RMS(Cart)= 0.00239415 RMS(Int)= 0.01840137 Iteration 17 RMS(Cart)= 0.00222276 RMS(Int)= 0.01783045 Iteration 18 RMS(Cart)= 0.00207032 RMS(Int)= 0.01729878 Iteration 19 RMS(Cart)= 0.00193403 RMS(Int)= 0.01680223 Iteration 20 RMS(Cart)= 0.00181158 RMS(Int)= 0.01633723 Iteration 21 RMS(Cart)= 0.00170109 RMS(Int)= 0.01590074 Iteration 22 RMS(Cart)= 0.00160098 RMS(Int)= 0.01549009 Iteration 23 RMS(Cart)= 0.00150994 RMS(Int)= 0.01510294 Iteration 24 RMS(Cart)= 0.00142688 RMS(Int)= 0.01473726 Iteration 25 RMS(Cart)= 0.00135083 RMS(Int)= 0.01439123 Iteration 26 RMS(Cart)= 0.00128102 RMS(Int)= 0.01406326 Iteration 27 RMS(Cart)= 0.00121675 RMS(Int)= 0.01375193 Iteration 28 RMS(Cart)= 0.00115742 RMS(Int)= 0.01345595 Iteration 29 RMS(Cart)= 0.00110254 RMS(Int)= 0.01317419 Iteration 30 RMS(Cart)= 0.00105164 RMS(Int)= 0.01290561 Iteration 31 RMS(Cart)= 0.00100434 RMS(Int)= 0.01264930 Iteration 32 RMS(Cart)= 0.00096029 RMS(Int)= 0.01240441 Iteration 33 RMS(Cart)= 0.00091920 RMS(Int)= 0.01217018 Iteration 34 RMS(Cart)= 0.00088080 RMS(Int)= 0.01194591 Iteration 35 RMS(Cart)= 0.00084485 RMS(Int)= 0.01173097 Iteration 36 RMS(Cart)= 0.00081114 RMS(Int)= 0.01152478 Iteration 37 RMS(Cart)= 0.00077949 RMS(Int)= 0.01132682 Iteration 38 RMS(Cart)= 0.00074972 RMS(Int)= 0.01113659 Iteration 39 RMS(Cart)= 0.00072168 RMS(Int)= 0.01095365 Iteration 40 RMS(Cart)= 0.00069524 RMS(Int)= 0.01077757 Iteration 41 RMS(Cart)= 0.00067028 RMS(Int)= 0.01060799 Iteration 42 RMS(Cart)= 0.00064668 RMS(Int)= 0.01044454 Iteration 43 RMS(Cart)= 0.00062435 RMS(Int)= 0.01028690 Iteration 44 RMS(Cart)= 0.00060319 RMS(Int)= 0.01013477 Iteration 45 RMS(Cart)= 0.00058312 RMS(Int)= 0.00998786 Iteration 46 RMS(Cart)= 0.00056407 RMS(Int)= 0.00984590 Iteration 47 RMS(Cart)= 0.00054596 RMS(Int)= 0.00970866 Iteration 48 RMS(Cart)= 0.00052873 RMS(Int)= 0.00957590 Iteration 49 RMS(Cart)= 0.00051233 RMS(Int)= 0.00944740 Iteration 50 RMS(Cart)= 0.00049671 RMS(Int)= 0.00932298 Iteration 51 RMS(Cart)= 0.00048180 RMS(Int)= 0.00920244 Iteration 52 RMS(Cart)= 0.00046758 RMS(Int)= 0.00908559 Iteration 53 RMS(Cart)= 0.00045399 RMS(Int)= 0.00897229 Iteration 54 RMS(Cart)= 0.00044100 RMS(Int)= 0.00886237 Iteration 55 RMS(Cart)= 0.00042857 RMS(Int)= 0.00875568 Iteration 56 RMS(Cart)= 0.00041668 RMS(Int)= 0.00865209 Iteration 57 RMS(Cart)= 0.00040528 RMS(Int)= 0.00855147 Iteration 58 RMS(Cart)= 0.00039436 RMS(Int)= 0.00845369 Iteration 59 RMS(Cart)= 0.00038388 RMS(Int)= 0.00835864 Iteration 60 RMS(Cart)= 0.00037383 RMS(Int)= 0.00826621 Iteration 61 RMS(Cart)= 0.00036417 RMS(Int)= 0.00817629 Iteration 62 RMS(Cart)= 0.00035489 RMS(Int)= 0.00808879 Iteration 63 RMS(Cart)= 0.00034597 RMS(Int)= 0.00800361 Iteration 64 RMS(Cart)= 0.00033739 RMS(Int)= 0.00792066 Iteration 65 RMS(Cart)= 0.00032913 RMS(Int)= 0.00783986 Iteration 66 RMS(Cart)= 0.00032117 RMS(Int)= 0.00776114 Iteration 67 RMS(Cart)= 0.00031351 RMS(Int)= 0.00768440 Iteration 68 RMS(Cart)= 0.00030612 RMS(Int)= 0.00760959 Iteration 69 RMS(Cart)= 0.00029900 RMS(Int)= 0.00753663 Iteration 70 RMS(Cart)= 0.00029212 RMS(Int)= 0.00746546 Iteration 71 RMS(Cart)= 0.00028549 RMS(Int)= 0.00739602 Iteration 72 RMS(Cart)= 0.00027908 RMS(Int)= 0.00732824 Iteration 73 RMS(Cart)= 0.00027289 RMS(Int)= 0.00726206 Iteration 74 RMS(Cart)= 0.00026691 RMS(Int)= 0.00719745 Iteration 75 RMS(Cart)= 0.00026112 RMS(Int)= 0.00713433 Iteration 76 RMS(Cart)= 0.00025553 RMS(Int)= 0.00707267 Iteration 77 RMS(Cart)= 0.00025011 RMS(Int)= 0.00701242 Iteration 78 RMS(Cart)= 0.00024487 RMS(Int)= 0.00695352 Iteration 79 RMS(Cart)= 0.00023979 RMS(Int)= 0.00689595 Iteration 80 RMS(Cart)= 0.00023488 RMS(Int)= 0.00683965 Iteration 81 RMS(Cart)= 0.00023011 RMS(Int)= 0.00678458 Iteration 82 RMS(Cart)= 0.00022549 RMS(Int)= 0.00673071 Iteration 83 RMS(Cart)= 0.00022101 RMS(Int)= 0.00667801 Iteration 84 RMS(Cart)= 0.00021667 RMS(Int)= 0.00662643 Iteration 85 RMS(Cart)= 0.00021245 RMS(Int)= 0.00657594 Iteration 86 RMS(Cart)= 0.00020836 RMS(Int)= 0.00652651 Iteration 87 RMS(Cart)= 0.00020439 RMS(Int)= 0.00647811 Iteration 88 RMS(Cart)= 0.00020053 RMS(Int)= 0.00643070 New curvilinear step failed, DQL= 4.44D+00 SP=-2.72D-02. ITry= 3 IFail=1 DXMaxC= 7.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02765355 RMS(Int)= 0.03237733 Iteration 2 RMS(Cart)= 0.02290774 RMS(Int)= 0.02647204 Iteration 3 RMS(Cart)= 0.02108547 RMS(Int)= 0.02101914 Iteration 4 RMS(Cart)= 0.02112855 RMS(Int)= 0.01552709 Iteration 5 RMS(Cart)= 0.02238110 RMS(Int)= 0.00970230 Iteration 6 RMS(Cart)= 0.02367539 RMS(Int)= 0.00395042 Iteration 7 RMS(Cart)= 0.01497386 RMS(Int)= 0.00228216 Iteration 8 RMS(Cart)= 0.00013648 RMS(Int)= 0.00225451 Iteration 9 RMS(Cart)= 0.00002430 RMS(Int)= 0.00225449 Iteration 10 RMS(Cart)= 0.00000038 RMS(Int)= 0.00225449 ITry= 4 IFail=0 DXMaxC= 7.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66128 0.00033 0.00000 -0.00165 -0.00054 2.66075 R2 2.82977 0.00056 0.00000 -0.00140 -0.00007 2.82970 R3 2.29890 -0.00014 0.00000 0.00029 0.00020 2.29911 R4 10.36796 0.00004 0.00000 0.18232 0.12763 10.49559 R5 2.66392 0.00010 0.00000 -0.00243 -0.00188 2.66204 R6 2.83217 -0.00039 0.00000 0.00393 0.00180 2.83397 R7 2.29833 0.00037 0.00000 0.00004 0.00003 2.29836 R8 2.54710 0.00118 0.00000 0.00165 0.00076 2.54785 R9 2.06074 -0.00007 0.00000 0.00075 0.00052 2.06126 R10 2.06008 0.00021 0.00000 -0.00146 -0.00103 2.05906 R11 2.80106 0.00059 0.00000 0.00253 0.00177 2.80283 R12 2.53542 0.00041 0.00000 -0.00306 -0.00214 2.53328 R13 2.08105 -0.00006 0.00000 -0.00069 -0.00048 2.08057 R14 2.87334 -0.00008 0.00000 -0.00085 -0.00060 2.87274 R15 2.12222 0.00165 0.00000 0.00348 0.00244 2.12465 R16 2.12710 0.00001 0.00000 -0.00051 -0.00036 2.12675 R17 2.79955 0.00027 0.00000 0.00288 0.00201 2.80156 R18 2.12858 -0.00075 0.00000 -0.00374 -0.00262 2.12596 R19 2.12753 -0.00001 0.00000 -0.00028 -0.00019 2.12734 R20 2.53659 -0.00040 0.00000 0.00013 0.00009 2.53668 R21 2.08095 -0.00006 0.00000 0.00026 0.00018 2.08113 R22 2.73649 -0.00018 0.00000 0.00076 0.00054 2.73703 R23 2.07910 -0.00016 0.00000 -0.00098 -0.00069 2.07841 R24 2.07873 0.00003 0.00000 0.00001 0.00001 2.07874 A1 1.88919 -0.00030 0.00000 0.00169 -0.00179 1.88740 A2 2.05078 -0.00062 0.00000 -0.03565 -0.02129 2.02949 A3 3.04191 -0.00018 0.00000 0.13813 0.09260 3.13451 A4 2.34310 0.00094 0.00000 0.03348 0.02222 2.36532 A5 1.15646 0.00010 0.00000 0.13942 0.09147 1.24794 A6 1.18740 0.00079 0.00000 -0.10500 -0.06890 1.11850 A7 1.87326 0.00069 0.00000 -0.00035 0.00109 1.87434 A8 1.89071 -0.00035 0.00000 -0.00229 -0.00198 1.88873 A9 2.04391 -0.00012 0.00000 -0.00057 -0.00020 2.04371 A10 2.34841 0.00047 0.00000 0.00277 0.00209 2.35050 A11 1.88166 0.00047 0.00000 0.00103 0.00009 1.88175 A12 2.12191 -0.00012 0.00000 -0.00360 -0.00233 2.11959 A13 2.27902 -0.00032 0.00000 0.00270 0.00222 2.28124 A14 1.88448 -0.00034 0.00000 -0.00366 -0.00107 1.88341 A15 2.12071 0.00037 0.00000 0.00522 0.00291 2.12362 A16 2.27798 -0.00003 0.00000 -0.00154 -0.00183 2.27615 A17 2.15390 -0.00017 0.00000 0.00303 0.00210 2.15600 A18 2.01142 0.00006 0.00000 -0.00428 -0.00299 2.00843 A19 2.11786 0.00011 0.00000 0.00126 0.00089 2.11875 A20 2.02269 0.00001 0.00000 -0.00143 -0.00103 2.02166 A21 1.86174 0.00222 0.00000 0.00942 0.00661 1.86835 A22 1.89074 -0.00059 0.00000 -0.00900 -0.00629 1.88445 A23 1.92797 -0.00247 0.00000 -0.00573 -0.00401 1.92396 A24 1.89864 0.00057 0.00000 0.00514 0.00361 1.90225 A25 1.85456 0.00030 0.00000 0.00176 0.00124 1.85580 A26 2.02430 -0.00011 0.00000 -0.00189 -0.00135 2.02295 A27 1.90408 -0.00007 0.00000 0.00245 0.00172 1.90580 A28 1.89916 0.00023 0.00000 0.00055 0.00039 1.89955 A29 1.88973 0.00004 0.00000 -0.00184 -0.00128 1.88845 A30 1.88149 -0.00003 0.00000 -0.00160 -0.00111 1.88039 A31 1.85812 -0.00008 0.00000 0.00269 0.00187 1.85999 A32 2.15345 0.00016 0.00000 0.00269 0.00186 2.15532 A33 2.01048 0.00000 0.00000 -0.00088 -0.00061 2.00987 A34 2.11922 -0.00016 0.00000 -0.00185 -0.00129 2.11793 A35 2.10564 0.00015 0.00000 -0.00191 -0.00135 2.10429 A36 2.12702 -0.00006 0.00000 0.00129 0.00091 2.12793 A37 2.05048 -0.00009 0.00000 0.00064 0.00045 2.05094 A38 2.10620 -0.00004 0.00000 -0.00079 -0.00056 2.10565 A39 2.12542 0.00022 0.00000 0.00457 0.00320 2.12862 A40 2.05153 -0.00017 0.00000 -0.00381 -0.00267 2.04886 A41 2.76865 -0.00009 0.00000 0.03574 0.02502 2.79367 D1 0.09382 -0.00133 0.00000 0.03668 0.03079 0.12461 D2 -3.06190 -0.00008 0.00000 0.00745 0.00476 -3.05714 D3 -0.17630 -0.00052 0.00000 -0.26737 -0.18582 -0.36212 D4 -0.09912 0.00182 0.00000 -0.02784 -0.02555 -0.12468 D5 3.04542 0.00106 0.00000 -0.03218 -0.02899 3.01642 D6 3.05996 0.00029 0.00000 0.00925 0.00834 3.06831 D7 -0.07868 -0.00047 0.00000 0.00491 0.00491 -0.07378 D8 3.01346 0.00185 0.00000 -0.01785 -0.00003 3.01342 D9 -0.12519 0.00109 0.00000 -0.02219 -0.00347 -0.12866 D10 0.30291 -0.00013 0.00000 0.28820 0.20330 0.50621 D11 0.02239 0.00070 0.00000 -0.01036 -0.00400 0.01839 D12 -3.08329 -0.00055 0.00000 0.01091 0.00283 -3.08046 D13 -0.05721 0.00049 0.00000 -0.03184 -0.02487 -0.08208 D14 3.10043 0.00040 0.00000 -0.02686 -0.02064 3.07979 D15 -0.00503 0.00061 0.00000 0.01468 0.00891 0.00387 D16 -3.11328 -0.00021 0.00000 0.01076 0.00933 -3.10395 D17 3.11652 0.00072 0.00000 0.00840 0.00357 3.12009 D18 0.00828 -0.00010 0.00000 0.00449 0.00399 0.01226 D19 0.06162 -0.00142 0.00000 0.00769 0.00988 0.07151 D20 -3.08327 -0.00056 0.00000 0.01257 0.01374 -3.06953 D21 -3.11738 -0.00049 0.00000 0.01191 0.00929 -3.10809 D22 0.02091 0.00036 0.00000 0.01680 0.01314 0.03406 D23 0.00346 0.00018 0.00000 0.01249 0.00875 0.01222 D24 2.15786 -0.00130 0.00000 0.01139 0.00798 2.16584 D25 -2.13527 -0.00012 0.00000 0.01382 0.00967 -2.12560 D26 -3.13623 0.00038 0.00000 0.00912 0.00639 -3.12983 D27 -0.98183 -0.00110 0.00000 0.00802 0.00562 -0.97621 D28 1.00823 0.00008 0.00000 0.01045 0.00731 1.01554 D29 0.01273 -0.00060 0.00000 0.00258 0.00181 0.01454 D30 -3.13788 0.00005 0.00000 -0.00122 -0.00086 -3.13875 D31 -3.13088 -0.00081 0.00000 0.00615 0.00431 -3.12657 D32 0.00169 -0.00016 0.00000 0.00234 0.00164 0.00333 D33 -0.01348 0.00030 0.00000 -0.02190 -0.01532 -0.02879 D34 2.12522 0.00023 0.00000 -0.02374 -0.01661 2.10860 D35 -2.13740 0.00022 0.00000 -0.01890 -0.01322 -2.15062 D36 -2.13285 -0.00070 0.00000 -0.02882 -0.02017 -2.15302 D37 0.00584 -0.00077 0.00000 -0.03066 -0.02147 -0.01563 D38 2.02641 -0.00078 0.00000 -0.02583 -0.01807 2.00834 D39 2.12108 -0.00001 0.00000 -0.03072 -0.02150 2.09958 D40 -2.02342 -0.00008 0.00000 -0.03256 -0.02280 -2.04621 D41 -0.00285 -0.00009 0.00000 -0.02772 -0.01940 -0.02225 D42 2.45089 0.00019 0.00000 -0.21300 -0.14909 2.30181 D43 -1.62015 0.00012 0.00000 -0.21205 -0.14844 -1.76860 D44 0.43636 -0.00032 0.00000 -0.20793 -0.14556 0.29081 D45 0.00827 -0.00037 0.00000 0.01876 0.01314 0.02141 D46 -3.14135 -0.00002 0.00000 0.01273 0.00891 -3.13244 D47 -2.13796 -0.00025 0.00000 0.01833 0.01284 -2.12512 D48 0.99560 0.00011 0.00000 0.01230 0.00861 1.00421 D49 2.14157 -0.00016 0.00000 0.01694 0.01187 2.15343 D50 -1.00806 0.00019 0.00000 0.01091 0.00763 -1.00042 D51 0.00770 -0.00002 0.00000 -0.00397 -0.00278 0.00492 D52 3.13949 0.00027 0.00000 -0.00139 -0.00098 3.13851 D53 -3.12538 -0.00040 0.00000 0.00242 0.00170 -3.12368 D54 0.00640 -0.00010 0.00000 0.00500 0.00350 0.00991 D55 -0.01876 0.00053 0.00000 -0.00751 -0.00526 -0.02402 D56 3.13148 -0.00010 0.00000 -0.00390 -0.00273 3.12874 D57 3.13222 0.00024 0.00000 -0.00999 -0.00699 3.12523 D58 -0.00072 -0.00038 0.00000 -0.00637 -0.00446 -0.00519 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.710535 0.001800 NO RMS Displacement 0.153518 0.001200 NO Predicted change in Energy= 4.475513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.701775 -1.853483 0.208877 2 8 0 -5.959740 -2.484480 0.165871 3 6 0 -6.698383 -1.880832 -0.870676 4 6 0 -5.890137 -0.744162 -1.421794 5 6 0 -4.729481 -0.693456 -0.737594 6 1 0 -6.276507 -0.103602 -2.215638 7 1 0 -3.906883 0.018875 -0.793808 8 8 0 -7.799119 -2.340953 -1.107120 9 8 0 -3.894353 -2.314608 0.993500 10 6 0 1.636510 1.825120 1.412965 11 6 0 1.074543 1.383334 0.113398 12 6 0 2.067106 0.777890 -0.866001 13 6 0 3.479194 0.738851 -0.416163 14 6 0 3.886425 1.178955 0.784829 15 6 0 2.934991 1.724756 1.730696 16 1 0 1.748237 -0.272044 -1.114217 17 1 0 0.255361 0.647800 0.341477 18 1 0 0.577974 2.270262 -0.369674 19 1 0 0.904994 2.250906 2.117072 20 1 0 4.188890 0.306169 -1.138622 21 1 0 4.941223 1.135014 1.093270 22 1 0 3.323759 2.058517 2.704098 23 1 0 2.029708 1.360758 -1.828370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408006 0.000000 3 C 2.269939 1.408692 0.000000 4 C 2.302582 2.356741 1.499671 0.000000 5 C 1.497411 2.353201 2.303074 1.348266 0.000000 6 H 3.379370 3.382382 2.268359 1.090774 2.219422 7 H 2.267809 3.376684 3.377465 2.215826 1.089607 8 O 3.400443 2.241522 1.216239 2.508581 3.503352 9 O 1.216635 2.231513 3.394981 3.504725 2.514410 10 C 7.426696 8.822183 9.403166 8.443191 7.175930 11 C 6.622081 8.027695 8.487730 7.442434 6.222857 12 C 7.341474 8.725714 9.159838 8.120546 6.955210 13 C 8.604599 9.991101 10.519144 9.539129 8.338895 14 C 9.126039 10.523822 11.141865 10.205328 8.947487 15 C 8.569710 9.964065 10.609868 9.691059 8.407398 16 H 6.771572 8.120740 8.601913 7.659129 6.502328 17 H 5.554025 6.962004 7.497856 6.543227 5.273709 18 H 6.724266 8.101610 8.392137 7.213194 6.089997 19 H 7.205767 8.564791 9.154739 8.226044 6.968909 20 H 9.247907 10.605854 11.107992 10.137562 8.983174 21 H 10.134134 11.523533 12.183302 11.277198 10.010888 22 H 9.270333 10.642592 11.346401 10.477302 9.180047 23 H 7.732696 9.088132 9.359736 8.204873 7.148162 6 7 8 9 10 6 H 0.000000 7 H 2.766174 0.000000 8 O 2.924534 4.562505 0.000000 9 O 4.567469 2.939349 4.434016 0.000000 10 C 8.916422 6.233906 10.617819 6.921253 0.000000 11 C 7.853237 5.243986 9.700612 6.256140 1.483191 12 C 8.497908 6.022447 10.350252 6.968521 2.544758 13 C 9.955980 7.430688 11.711659 8.104317 2.814459 14 C 10.673938 8.035766 12.349946 8.531648 2.423675 15 C 10.186665 7.489619 11.823888 7.968680 1.340552 16 H 8.101730 5.671656 9.768953 6.360295 3.285914 17 H 7.054697 4.359896 8.712389 5.140148 2.107545 18 H 7.485100 5.036127 9.590768 6.548357 2.120484 19 H 8.711490 6.050566 10.355780 6.718636 1.100988 20 H 10.528648 8.108205 12.276833 8.760893 3.915669 21 H 11.760974 9.115691 13.388069 9.485634 3.391104 22 H 11.001985 8.287200 12.553850 8.611127 2.137360 23 H 8.443195 6.173661 10.527522 7.521021 3.297953 11 12 13 14 15 11 C 0.000000 12 C 1.520186 0.000000 13 C 2.545219 1.482522 0.000000 14 C 2.898149 2.489179 1.342353 0.000000 15 C 2.488672 2.897001 2.424288 1.448374 0.000000 16 H 2.168220 1.125011 2.122593 3.206808 3.672754 17 H 1.124318 2.181134 3.312916 3.696392 3.204713 18 H 1.125425 2.165879 3.280924 3.670106 3.203851 19 H 2.190008 3.524061 3.915367 3.436987 2.132372 20 H 3.525194 2.190619 1.101285 2.133754 3.437679 21 H 3.996627 3.496688 2.138426 1.099848 2.186109 22 H 3.496651 3.995596 3.391417 2.184906 1.100022 23 H 2.164096 1.125738 2.117098 3.210803 3.690390 16 17 18 19 20 16 H 0.000000 17 H 2.278999 0.000000 18 H 2.896063 1.800611 0.000000 19 H 4.185399 2.478853 2.508231 0.000000 20 H 2.508329 4.216641 4.181825 5.016525 0.000000 21 H 4.128919 4.770731 4.739930 4.310978 2.496865 22 H 4.742712 4.121550 4.127014 2.496405 4.311111 23 H 1.804240 2.892205 2.250005 4.198077 2.499995 21 22 23 21 H 0.000000 22 H 2.462482 0.000000 23 H 4.130842 4.764945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.133976 -0.690370 -0.279391 2 8 0 -4.526326 -0.851133 -0.413546 3 6 0 -5.134321 0.324666 0.068380 4 6 0 -4.062353 1.210569 0.629693 5 6 0 -2.881711 0.578020 0.475452 6 1 0 -4.300994 2.168089 1.094443 7 1 0 -1.881523 0.859104 0.803868 8 8 0 -6.344350 0.401812 -0.027101 9 8 0 -2.442434 -1.581894 -0.734534 10 6 0 4.156401 -0.655606 1.136590 11 6 0 3.339036 0.434113 0.549835 12 6 0 3.960045 1.167153 -0.628285 13 6 0 5.320564 0.727679 -1.020358 14 6 0 5.981389 -0.269112 -0.410744 15 6 0 5.375472 -0.989532 0.690005 16 1 0 3.286425 1.065910 -1.523627 17 1 0 2.353503 -0.017206 0.251296 18 1 0 3.113168 1.176301 1.365141 19 1 0 3.689996 -1.185628 1.981409 20 1 0 5.762198 1.272888 -1.869202 21 1 0 6.989710 -0.576005 -0.725024 22 1 0 5.958503 -1.804820 1.143248 23 1 0 4.010618 2.265599 -0.387154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2489139 0.1360234 0.1336415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 379.2550957113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.025074 0.002122 -0.000687 Ang= 2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.927475209913E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9980 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 -0.002968782 0.004980226 0.008417181 2 8 -0.000353522 -0.004000897 -0.004899873 3 6 -0.000104369 0.001219196 -0.000081123 4 6 -0.002876610 0.000712183 0.002253091 5 6 0.003045956 -0.003157960 -0.003178626 6 1 0.000330410 0.000132239 0.000345537 7 1 0.001034582 -0.000407033 -0.001016997 8 8 -0.000371504 -0.000150173 -0.000354705 9 8 0.002220032 0.000675591 -0.001503085 10 6 -0.001573125 0.000497978 -0.000591314 11 6 0.000322632 0.001933513 0.002695197 12 6 0.000307527 0.000296525 -0.000104249 13 6 -0.000062113 -0.001000042 0.000551287 14 6 -0.000841981 -0.001092253 -0.000141507 15 6 0.002195228 0.001108030 -0.000467118 16 1 0.000036274 -0.000059604 0.000116710 17 1 0.000115740 -0.001677549 -0.001903293 18 1 -0.000024777 0.000080246 -0.000164011 19 1 -0.000083856 -0.000191643 0.000325199 20 1 0.000028412 0.000528984 -0.000149799 21 1 0.000029383 0.000098346 -0.000059503 22 1 -0.000118471 -0.000153865 0.000142202 23 1 -0.000287066 -0.000372039 -0.000231200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008417181 RMS 0.001829462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002806221 RMS 0.000798717 Search for a saddle point. Step number 75 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00272 0.00476 0.00635 0.00821 0.01243 Eigenvalues --- 0.01549 0.01839 0.02274 0.02837 0.03283 Eigenvalues --- 0.03532 0.03670 0.03989 0.04296 0.04876 Eigenvalues --- 0.05574 0.06321 0.07729 0.08060 0.09154 Eigenvalues --- 0.09580 0.09869 0.11171 0.11498 0.11875 Eigenvalues --- 0.12363 0.13170 0.13555 0.15543 0.16655 Eigenvalues --- 0.18084 0.18625 0.21767 0.22039 0.23029 Eigenvalues --- 0.29038 0.30253 0.32029 0.32909 0.34012 Eigenvalues --- 0.35076 0.35659 0.35929 0.36442 0.36508 Eigenvalues --- 0.36997 0.37366 0.38908 0.41828 0.44182 Eigenvalues --- 0.44805 0.47013 0.51978 0.54436 0.60148 Eigenvalues --- 0.71972 0.76064 0.79295 0.94079 1.18755 Eigenvalues --- 1.36295 3.57715 6.11972 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.45287 -0.44328 -0.43436 0.33238 0.21288 D24 D11 D36 D38 D27 1 0.12888 0.12822 -0.12174 -0.11131 0.10940 RFO step: Lambda0=1.733728125D-04 Lambda=-9.08784028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11540438 RMS(Int)= 0.01104558 Iteration 2 RMS(Cart)= 0.00730469 RMS(Int)= 0.00152192 Iteration 3 RMS(Cart)= 0.00057881 RMS(Int)= 0.00151260 Iteration 4 RMS(Cart)= 0.00000987 RMS(Int)= 0.00151260 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00151260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66075 0.00273 0.00000 0.00054 0.00089 2.66163 R2 2.82970 -0.00029 0.00000 0.00205 0.00256 2.83225 R3 2.29911 0.00025 0.00000 -0.00060 -0.00060 2.29851 R4 10.49559 0.00004 0.00000 -0.09251 -0.09251 10.40308 R5 2.66204 0.00043 0.00000 -0.00079 -0.00092 2.66113 R6 2.83397 -0.00083 0.00000 -0.00167 -0.00220 2.83176 R7 2.29836 0.00046 0.00000 0.00005 0.00005 2.29841 R8 2.54785 0.00092 0.00000 0.00030 0.00009 2.54795 R9 2.06126 -0.00029 0.00000 -0.00018 -0.00018 2.06109 R10 2.05906 0.00057 0.00000 0.00093 0.00093 2.05999 R11 2.80283 -0.00018 0.00000 -0.00066 -0.00066 2.80217 R12 2.53328 0.00161 0.00000 0.00134 0.00135 2.53462 R13 2.08057 0.00019 0.00000 0.00010 0.00010 2.08067 R14 2.87274 0.00020 0.00000 0.00077 0.00076 2.87350 R15 2.12465 0.00065 0.00000 -0.00204 -0.00204 2.12262 R16 2.12675 0.00014 0.00000 -0.00009 -0.00009 2.12666 R17 2.80156 -0.00043 0.00000 -0.00010 -0.00011 2.80145 R18 2.12596 0.00002 0.00000 0.00096 0.00096 2.12692 R19 2.12734 0.00001 0.00000 0.00006 0.00006 2.12739 R20 2.53668 -0.00056 0.00000 0.00017 0.00018 2.53685 R21 2.08113 -0.00009 0.00000 -0.00019 -0.00019 2.08094 R22 2.73703 -0.00009 0.00000 -0.00106 -0.00105 2.73598 R23 2.07841 0.00001 0.00000 0.00025 0.00025 2.07866 R24 2.07874 0.00004 0.00000 -0.00008 -0.00008 2.07866 A1 1.88740 -0.00070 0.00000 -0.00092 -0.00297 1.88443 A2 2.02949 0.00258 0.00000 0.02238 0.02440 2.05389 A3 3.13451 -0.00176 0.00000 -0.08193 -0.08236 3.05215 A4 2.36532 -0.00176 0.00000 -0.01969 -0.02049 2.34483 A5 1.24794 -0.00086 0.00000 -0.07203 -0.07568 1.17226 A6 1.11850 -0.00099 0.00000 0.05200 0.05466 1.17316 A7 1.87434 0.00033 0.00000 0.00400 0.00462 1.87897 A8 1.88873 -0.00028 0.00000 0.00019 -0.00014 1.88859 A9 2.04371 0.00036 0.00000 0.00021 0.00036 2.04407 A10 2.35050 -0.00007 0.00000 -0.00018 -0.00005 2.35045 A11 1.88175 0.00080 0.00000 0.00083 0.00036 1.88211 A12 2.11959 0.00000 0.00000 -0.00020 -0.00009 2.11950 A13 2.28124 -0.00076 0.00000 -0.00003 0.00014 2.28137 A14 1.88341 0.00022 0.00000 0.00230 0.00302 1.88643 A15 2.12362 -0.00010 0.00000 -0.00141 -0.00177 2.12185 A16 2.27615 -0.00012 0.00000 -0.00088 -0.00124 2.27491 A17 2.15600 -0.00068 0.00000 -0.00061 -0.00063 2.15537 A18 2.00843 0.00047 0.00000 0.00250 0.00251 2.01094 A19 2.11875 0.00021 0.00000 -0.00189 -0.00188 2.11687 A20 2.02166 0.00024 0.00000 0.00070 0.00065 2.02232 A21 1.86835 0.00163 0.00000 -0.00003 -0.00001 1.86833 A22 1.88445 -0.00026 0.00000 0.00421 0.00422 1.88867 A23 1.92396 -0.00206 0.00000 -0.00320 -0.00319 1.92077 A24 1.90225 0.00022 0.00000 -0.00015 -0.00014 1.90210 A25 1.85580 0.00028 0.00000 -0.00161 -0.00162 1.85418 A26 2.02295 0.00023 0.00000 -0.00001 -0.00006 2.02288 A27 1.90580 -0.00019 0.00000 -0.00076 -0.00075 1.90506 A28 1.89955 0.00005 0.00000 -0.00035 -0.00034 1.89921 A29 1.88845 -0.00008 0.00000 0.00098 0.00099 1.88945 A30 1.88039 0.00005 0.00000 0.00012 0.00014 1.88053 A31 1.85999 -0.00008 0.00000 0.00005 0.00004 1.86003 A32 2.15532 -0.00009 0.00000 -0.00041 -0.00045 2.15486 A33 2.00987 0.00005 0.00000 0.00054 0.00055 2.01042 A34 2.11793 0.00004 0.00000 -0.00008 -0.00006 2.11787 A35 2.10429 0.00035 0.00000 0.00084 0.00083 2.10512 A36 2.12793 -0.00020 0.00000 -0.00064 -0.00063 2.12729 A37 2.05094 -0.00015 0.00000 -0.00022 -0.00021 2.05072 A38 2.10565 -0.00004 0.00000 0.00003 0.00002 2.10566 A39 2.12862 -0.00009 0.00000 -0.00142 -0.00142 2.12720 A40 2.04886 0.00014 0.00000 0.00143 0.00143 2.05029 A41 2.79367 -0.00011 0.00000 -0.02833 -0.02833 2.76534 D1 0.12461 -0.00231 0.00000 -0.04444 -0.04078 0.08383 D2 -3.05714 0.00008 0.00000 -0.00903 -0.00898 -3.06612 D3 -0.36212 -0.00048 0.00000 0.13095 0.13109 -0.23102 D4 -0.12468 0.00281 0.00000 0.04266 0.03830 -0.08637 D5 3.01642 0.00191 0.00000 0.04353 0.03892 3.05534 D6 3.06831 -0.00042 0.00000 -0.00428 -0.00274 3.06557 D7 -0.07378 -0.00132 0.00000 -0.00341 -0.00212 -0.07590 D8 3.01342 0.00195 0.00000 0.00333 0.01178 3.02520 D9 -0.12866 0.00105 0.00000 0.00420 0.01239 -0.11627 D10 0.50621 -0.00046 0.00000 -0.17411 -0.17207 0.33414 D11 0.01839 0.00110 0.00000 -0.01120 -0.00958 0.00881 D12 -3.08046 -0.00065 0.00000 -0.01735 -0.02101 -3.10148 D13 -0.08208 0.00112 0.00000 0.03084 0.02900 -0.05308 D14 3.07979 0.00085 0.00000 0.02153 0.02025 3.10003 D15 0.00387 0.00063 0.00000 -0.00436 -0.00525 -0.00138 D16 -3.10395 -0.00036 0.00000 -0.02089 -0.01962 -3.12357 D17 3.12009 0.00098 0.00000 0.00731 0.00571 3.12580 D18 0.01226 -0.00001 0.00000 -0.00923 -0.00866 0.00361 D19 0.07151 -0.00194 0.00000 -0.02254 -0.01942 0.05209 D20 -3.06953 -0.00093 0.00000 -0.02351 -0.02011 -3.08964 D21 -3.10809 -0.00080 0.00000 -0.00393 -0.00326 -3.11134 D22 0.03406 0.00021 0.00000 -0.00490 -0.00394 0.03011 D23 0.01222 0.00023 0.00000 -0.01009 -0.01009 0.00212 D24 2.16584 -0.00102 0.00000 -0.01382 -0.01382 2.15202 D25 -2.12560 -0.00002 0.00000 -0.01367 -0.01367 -2.13927 D26 -3.12983 0.00038 0.00000 -0.01147 -0.01148 -3.14131 D27 -0.97621 -0.00087 0.00000 -0.01520 -0.01520 -0.99141 D28 1.01554 0.00013 0.00000 -0.01505 -0.01505 1.00049 D29 0.01454 -0.00062 0.00000 -0.00268 -0.00269 0.01185 D30 -3.13875 0.00004 0.00000 0.00075 0.00075 -3.13800 D31 -3.12657 -0.00077 0.00000 -0.00122 -0.00122 -3.12779 D32 0.00333 -0.00012 0.00000 0.00221 0.00221 0.00554 D33 -0.02879 0.00022 0.00000 0.01974 0.01975 -0.00904 D34 2.10860 0.00014 0.00000 0.02043 0.02042 2.12903 D35 -2.15062 -0.00004 0.00000 0.01987 0.01988 -2.13074 D36 -2.15302 -0.00047 0.00000 0.02183 0.02183 -2.13119 D37 -0.01563 -0.00056 0.00000 0.02251 0.02250 0.00688 D38 2.00834 -0.00073 0.00000 0.02195 0.02196 2.03029 D39 2.09958 0.00023 0.00000 0.02567 0.02567 2.12524 D40 -2.04621 0.00014 0.00000 0.02635 0.02634 -2.01987 D41 -0.02225 -0.00003 0.00000 0.02579 0.02580 0.00354 D42 2.30181 0.00017 0.00000 0.11358 0.11359 2.41540 D43 -1.76860 0.00024 0.00000 0.11232 0.11231 -1.65629 D44 0.29081 -0.00043 0.00000 0.10954 0.10954 0.40035 D45 0.02141 -0.00033 0.00000 -0.01909 -0.01909 0.00233 D46 -3.13244 0.00002 0.00000 -0.01532 -0.01532 3.13543 D47 -2.12512 -0.00019 0.00000 -0.01885 -0.01885 -2.14397 D48 1.00421 0.00017 0.00000 -0.01508 -0.01508 0.98914 D49 2.15343 -0.00007 0.00000 -0.01946 -0.01947 2.13396 D50 -1.00042 0.00028 0.00000 -0.01570 -0.01570 -1.01612 D51 0.00492 -0.00001 0.00000 0.00671 0.00671 0.01163 D52 3.13851 0.00024 0.00000 0.00409 0.00409 -3.14058 D53 -3.12368 -0.00039 0.00000 0.00271 0.00272 -3.12096 D54 0.00991 -0.00013 0.00000 0.00010 0.00010 0.01000 D55 -0.02402 0.00050 0.00000 0.00495 0.00495 -0.01907 D56 3.12874 -0.00012 0.00000 0.00169 0.00169 3.13043 D57 3.12523 0.00026 0.00000 0.00746 0.00746 3.13269 D58 -0.00519 -0.00036 0.00000 0.00420 0.00420 -0.00099 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.545273 0.001800 NO RMS Displacement 0.119017 0.001200 NO Predicted change in Energy=-2.483027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.700403 -1.852808 0.303277 2 8 0 -5.969478 -2.445004 0.153097 3 6 0 -6.601031 -1.829108 -0.944564 4 6 0 -5.699516 -0.747348 -1.456995 5 6 0 -4.591855 -0.734215 -0.688316 6 1 0 -5.987961 -0.118245 -2.299975 7 1 0 -3.725881 -0.072435 -0.709667 8 8 0 -7.700346 -2.245380 -1.256850 9 8 0 -3.961950 -2.307762 1.155998 10 6 0 1.629777 1.837995 1.439707 11 6 0 1.002019 1.392898 0.172177 12 6 0 1.941656 0.779468 -0.853970 13 6 0 3.370736 0.713099 -0.465347 14 6 0 3.838891 1.155499 0.712479 15 6 0 2.941308 1.723635 1.696219 16 1 0 1.593497 -0.262941 -1.096797 17 1 0 0.196222 0.658995 0.443738 18 1 0 0.480295 2.275935 -0.290993 19 1 0 0.939748 2.280162 2.174993 20 1 0 4.039634 0.261352 -1.214421 21 1 0 4.905645 1.094247 0.973713 22 1 0 3.378626 2.059960 2.647843 23 1 0 1.872903 1.371589 -1.808968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408475 0.000000 3 C 2.273776 1.408207 0.000000 4 C 2.306258 2.355273 1.498505 0.000000 5 C 1.498763 2.352152 2.302442 1.348315 0.000000 6 H 3.382815 3.381081 2.267166 1.090681 2.219454 7 H 2.268364 3.377451 3.377508 2.215681 1.090100 8 O 3.404081 2.241362 1.216264 2.507485 3.502794 9 O 1.216318 2.248292 3.406790 3.504534 2.504860 10 C 7.415165 8.817490 9.320868 8.294180 7.060698 11 C 6.562729 7.958117 8.332754 7.221179 6.046195 12 C 7.237751 8.602176 8.932545 7.815517 6.708609 13 C 8.503996 9.879053 10.301874 9.240441 8.096128 14 C 9.062941 10.463299 10.983881 9.965373 8.752755 15 C 8.551432 9.957956 10.519123 9.524304 8.274998 16 H 6.640863 7.970083 8.344241 7.317953 6.216714 17 H 5.505072 6.909062 7.370257 6.352190 5.113537 18 H 6.651264 8.005252 8.211194 6.977813 5.911478 19 H 7.238512 8.611194 9.136798 8.150888 6.919800 20 H 9.119283 10.458336 10.847423 9.794251 8.704627 21 H 10.070291 11.465950 12.026196 11.034911 9.813670 22 H 9.277794 10.672653 11.297070 10.351007 9.081076 23 H 7.620149 8.939744 9.099407 7.871170 6.890818 6 7 8 9 10 6 H 0.000000 7 H 2.765535 0.000000 8 O 2.923196 4.562617 0.000000 9 O 4.565354 2.921150 4.449869 0.000000 10 C 8.708733 6.078867 10.535491 6.966721 0.000000 11 C 7.566697 5.027712 9.539934 6.269272 1.482844 12 C 8.110218 5.733022 10.113368 6.958701 2.545330 13 C 9.572994 7.144140 11.486860 8.094606 2.815237 14 C 10.356849 7.794620 12.190087 8.546578 2.423808 15 C 9.954594 7.312016 11.735353 8.012426 1.341265 16 H 7.677701 5.336848 9.504273 6.333985 3.293797 17 H 6.810006 4.153098 8.583891 5.157456 2.106437 18 H 7.183763 4.835499 9.396705 6.545044 2.123304 19 H 8.588995 5.968590 10.339695 6.790731 1.101044 20 H 10.093324 7.789057 12.004692 8.731814 3.916326 21 H 11.439310 8.871198 13.230251 9.499533 3.391404 22 H 10.814733 8.142113 12.511044 8.671024 2.137133 23 H 8.015852 5.885580 10.248630 7.508272 3.290978 11 12 13 14 15 11 C 0.000000 12 C 1.520589 0.000000 13 C 2.545464 1.482466 0.000000 14 C 2.897608 2.488908 1.342446 0.000000 15 C 2.488561 2.897278 2.424450 1.447818 0.000000 16 H 2.168396 1.125520 2.123667 3.213603 3.682935 17 H 1.123240 2.178325 3.302560 3.686160 3.199636 18 H 1.125378 2.166086 3.290517 3.680013 3.211017 19 H 2.191435 3.525694 3.916221 3.436400 2.131946 20 H 3.525643 2.190863 1.101187 2.133716 3.437502 21 H 3.996242 3.496390 2.138250 1.099981 2.185581 22 H 3.496021 3.995903 3.392057 2.185298 1.099977 23 H 2.164215 1.125768 2.117175 3.204606 3.681271 16 17 18 19 20 16 H 0.000000 17 H 2.274992 0.000000 18 H 2.886941 1.798617 0.000000 19 H 4.195160 2.485610 2.508426 0.000000 20 H 2.504456 4.204691 4.192869 5.017272 0.000000 21 H 4.135129 4.759095 4.751798 4.310198 2.496322 22 H 4.754459 4.116854 4.133246 2.494034 4.311497 23 H 1.804700 2.897194 2.249766 4.191447 2.506159 21 22 23 21 H 0.000000 22 H 2.463148 0.000000 23 H 4.125258 4.754390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.129561 -0.778112 -0.280265 2 8 0 -4.531720 -0.822068 -0.406043 3 6 0 -5.042852 0.395373 0.083477 4 6 0 -3.897242 1.207911 0.605853 5 6 0 -2.768518 0.491932 0.428907 6 1 0 -4.053814 2.190276 1.053101 7 1 0 -1.740068 0.713834 0.714161 8 8 0 -6.245995 0.559434 0.013980 9 8 0 -2.492667 -1.713357 -0.726486 10 6 0 4.153740 -0.720867 1.110748 11 6 0 3.273758 0.358112 0.600591 12 6 0 3.832484 1.182220 -0.548697 13 6 0 5.192398 0.813006 -1.009154 14 6 0 5.911870 -0.183220 -0.468734 15 6 0 5.372614 -0.978885 0.613993 16 1 0 3.132049 1.113511 -1.427027 17 1 0 2.306106 -0.123214 0.294577 18 1 0 3.026525 1.044862 1.457168 19 1 0 3.738591 -1.310900 1.942499 20 1 0 5.583009 1.413209 -1.845690 21 1 0 6.919813 -0.434484 -0.830501 22 1 0 6.002184 -1.788865 1.010886 23 1 0 3.856519 2.264883 -0.241098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1752412 0.1399887 0.1369048 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1620957396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013933 -0.001788 0.000499 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.932006489055E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9979 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 -0.001776813 0.005076470 0.001434703 2 8 0.001561345 -0.004228783 -0.000008282 3 6 0.000443816 0.001263764 -0.000712856 4 6 -0.001787428 0.000558148 0.001497658 5 6 0.001947298 -0.001450634 -0.001837572 6 1 0.000279573 0.000256318 0.000375943 7 1 0.000658214 -0.000478495 -0.000695368 8 8 -0.000263933 -0.000243036 0.000004160 9 8 -0.001109064 -0.000754008 -0.000076411 10 6 -0.000567625 0.000971053 -0.000457217 11 6 0.000636650 0.001657312 0.002182910 12 6 0.000208048 0.000163001 -0.000038226 13 6 -0.000128246 -0.000720219 0.000588947 14 6 -0.000499068 -0.001385606 -0.000264089 15 6 0.000987347 0.001105331 -0.000494544 16 1 0.000184276 0.000273393 0.000164613 17 1 -0.000636458 -0.002108826 -0.001454211 18 1 0.000215860 0.000245954 0.000023402 19 1 -0.000209224 -0.000310241 0.000163838 20 1 0.000041312 0.000517333 -0.000207519 21 1 -0.000001905 0.000100206 -0.000075071 22 1 0.000009105 -0.000119364 0.000111555 23 1 -0.000193080 -0.000389072 -0.000226362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076470 RMS 0.001173325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778384 RMS 0.000532763 Search for a saddle point. Step number 76 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 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 --- -0.00379 0.00304 0.00599 0.00811 0.01224 Eigenvalues --- 0.01582 0.01763 0.02262 0.02835 0.03298 Eigenvalues --- 0.03499 0.03627 0.03977 0.04294 0.04806 Eigenvalues --- 0.05569 0.06275 0.07524 0.08034 0.09316 Eigenvalues --- 0.09611 0.09922 0.11125 0.11488 0.11888 Eigenvalues --- 0.12370 0.13174 0.13518 0.15548 0.16619 Eigenvalues --- 0.18141 0.18793 0.21817 0.22080 0.23997 Eigenvalues --- 0.29103 0.30272 0.32031 0.32911 0.34047 Eigenvalues --- 0.35075 0.35661 0.35926 0.36451 0.36507 Eigenvalues --- 0.36995 0.37381 0.38916 0.41944 0.44247 Eigenvalues --- 0.44825 0.47029 0.52019 0.54422 0.60541 Eigenvalues --- 0.72163 0.76084 0.79306 0.93707 1.18745 Eigenvalues --- 1.36523 3.58475 6.10664 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.41512 -0.40434 -0.39807 0.28179 0.26018 D11 D36 D12 D24 D38 1 0.17381 -0.13590 0.13586 0.13303 -0.12899 RFO step: Lambda0=1.269562513D-04 Lambda=-2.96168115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10033084 RMS(Int)= 0.00268458 Iteration 2 RMS(Cart)= 0.00445473 RMS(Int)= 0.00004550 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00004536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66163 0.00008 0.00000 -0.00112 -0.00117 2.66047 R2 2.83225 -0.00019 0.00000 -0.00104 -0.00108 2.83117 R3 2.29851 -0.00044 0.00000 -0.00113 -0.00113 2.29737 R4 10.40308 0.00004 0.00000 0.10186 0.10186 10.50494 R5 2.66113 0.00089 0.00000 0.00041 0.00042 2.66155 R6 2.83176 -0.00021 0.00000 0.00048 0.00053 2.83230 R7 2.29841 0.00032 0.00000 0.00015 0.00015 2.29856 R8 2.54795 0.00006 0.00000 0.00023 0.00025 2.54819 R9 2.06109 -0.00022 0.00000 -0.00047 -0.00047 2.06062 R10 2.05999 0.00025 0.00000 0.00084 0.00084 2.06083 R11 2.80217 -0.00020 0.00000 -0.00147 -0.00146 2.80071 R12 2.53462 0.00086 0.00000 0.00141 0.00142 2.53604 R13 2.08067 0.00012 0.00000 0.00018 0.00018 2.08085 R14 2.87350 0.00012 0.00000 -0.00082 -0.00082 2.87268 R15 2.12262 0.00151 0.00000 0.00016 0.00016 2.12278 R16 2.12666 0.00008 0.00000 0.00087 0.00087 2.12753 R17 2.80145 -0.00050 0.00000 -0.00160 -0.00161 2.79984 R18 2.12692 -0.00035 0.00000 0.00158 0.00158 2.12850 R19 2.12739 0.00000 0.00000 0.00068 0.00068 2.12807 R20 2.53685 -0.00067 0.00000 0.00026 0.00025 2.53710 R21 2.08094 -0.00005 0.00000 -0.00026 -0.00026 2.08068 R22 2.73598 0.00025 0.00000 -0.00010 -0.00010 2.73588 R23 2.07866 -0.00003 0.00000 0.00033 0.00033 2.07899 R24 2.07866 0.00006 0.00000 -0.00002 -0.00002 2.07864 A1 1.88443 0.00106 0.00000 0.00392 0.00386 1.88828 A2 2.05389 -0.00149 0.00000 0.00584 0.00574 2.05963 A3 3.05215 0.00055 0.00000 -0.00406 -0.00418 3.04796 A4 2.34483 0.00044 0.00000 -0.00960 -0.00961 2.33522 A5 1.17226 -0.00055 0.00000 -0.00620 -0.00603 1.16622 A6 1.17316 0.00096 0.00000 -0.00382 -0.00392 1.16924 A7 1.87897 -0.00098 0.00000 -0.00122 -0.00137 1.87760 A8 1.88859 0.00026 0.00000 0.00045 0.00041 1.88900 A9 2.04407 -0.00031 0.00000 0.00057 0.00055 2.04462 A10 2.35045 0.00005 0.00000 -0.00087 -0.00089 2.34956 A11 1.88211 0.00035 0.00000 0.00114 0.00106 1.88317 A12 2.11950 0.00025 0.00000 0.00244 0.00236 2.12186 A13 2.28137 -0.00058 0.00000 -0.00314 -0.00322 2.27816 A14 1.88643 -0.00057 0.00000 -0.00168 -0.00176 1.88467 A15 2.12185 0.00031 0.00000 -0.00047 -0.00043 2.12142 A16 2.27491 0.00026 0.00000 0.00215 0.00219 2.27710 A17 2.15537 -0.00053 0.00000 -0.00133 -0.00135 2.15402 A18 2.01094 0.00016 0.00000 0.00102 0.00102 2.01196 A19 2.11687 0.00037 0.00000 0.00030 0.00031 2.11718 A20 2.02232 0.00016 0.00000 -0.00007 -0.00010 2.02222 A21 1.86833 0.00153 0.00000 0.00322 0.00323 1.87156 A22 1.88867 -0.00041 0.00000 0.00188 0.00189 1.89056 A23 1.92077 -0.00178 0.00000 0.00314 0.00315 1.92391 A24 1.90210 0.00022 0.00000 0.00122 0.00122 1.90332 A25 1.85418 0.00032 0.00000 -0.01046 -0.01046 1.84372 A26 2.02288 0.00024 0.00000 0.00246 0.00241 2.02530 A27 1.90506 -0.00015 0.00000 -0.00100 -0.00101 1.90405 A28 1.89921 0.00012 0.00000 -0.00316 -0.00315 1.89606 A29 1.88945 -0.00011 0.00000 0.00459 0.00460 1.89405 A30 1.88053 -0.00003 0.00000 -0.00317 -0.00316 1.87737 A31 1.86003 -0.00009 0.00000 0.00013 0.00012 1.86016 A32 2.15486 -0.00008 0.00000 -0.00263 -0.00268 2.15218 A33 2.01042 0.00002 0.00000 0.00147 0.00149 2.01191 A34 2.11787 0.00007 0.00000 0.00118 0.00121 2.11908 A35 2.10512 0.00022 0.00000 0.00095 0.00088 2.10601 A36 2.12729 -0.00013 0.00000 -0.00063 -0.00062 2.12667 A37 2.05072 -0.00008 0.00000 -0.00042 -0.00041 2.05032 A38 2.10566 0.00001 0.00000 0.00039 0.00033 2.10600 A39 2.12720 0.00001 0.00000 -0.00254 -0.00255 2.12466 A40 2.05029 -0.00001 0.00000 0.00224 0.00223 2.05252 A41 2.76534 -0.00009 0.00000 -0.01576 -0.01576 2.74958 D1 0.08383 -0.00111 0.00000 -0.02720 -0.02730 0.05653 D2 -3.06612 -0.00021 0.00000 -0.01000 -0.00985 -3.07597 D3 -0.23102 -0.00045 0.00000 -0.08229 -0.08227 -0.31329 D4 -0.08637 0.00142 0.00000 0.02485 0.02494 -0.06143 D5 3.05534 0.00078 0.00000 0.02186 0.02194 3.07728 D6 3.06557 0.00031 0.00000 0.00341 0.00347 3.06904 D7 -0.07590 -0.00032 0.00000 0.00042 0.00047 -0.07544 D8 3.02520 0.00165 0.00000 0.01833 0.01819 3.04339 D9 -0.11627 0.00102 0.00000 0.01534 0.01519 -0.10108 D10 0.33414 -0.00012 0.00000 0.04084 0.04082 0.37496 D11 0.00881 0.00059 0.00000 -0.01666 -0.01667 -0.00786 D12 -3.10148 -0.00047 0.00000 -0.02789 -0.02787 -3.12934 D13 -0.05308 0.00047 0.00000 0.02022 0.02025 -0.03283 D14 3.10003 0.00047 0.00000 0.00991 0.00990 3.10994 D15 -0.00138 0.00047 0.00000 -0.00454 -0.00455 -0.00592 D16 -3.12357 -0.00002 0.00000 -0.02562 -0.02569 3.13393 D17 3.12580 0.00047 0.00000 0.00838 0.00841 3.13420 D18 0.00361 -0.00002 0.00000 -0.01270 -0.01273 -0.00912 D19 0.05209 -0.00115 0.00000 -0.01216 -0.01218 0.03991 D20 -3.08964 -0.00044 0.00000 -0.00882 -0.00882 -3.09846 D21 -3.11134 -0.00059 0.00000 0.01166 0.01160 -3.09974 D22 0.03011 0.00012 0.00000 0.01500 0.01497 0.04508 D23 0.00212 0.00006 0.00000 0.01604 0.01603 0.01815 D24 2.15202 -0.00095 0.00000 0.02260 0.02260 2.17462 D25 -2.13927 -0.00002 0.00000 0.01300 0.01301 -2.12626 D26 -3.14131 0.00029 0.00000 0.01003 0.01002 -3.13129 D27 -0.99141 -0.00073 0.00000 0.01660 0.01659 -0.97482 D28 1.00049 0.00020 0.00000 0.00700 0.00699 1.00748 D29 0.01185 -0.00050 0.00000 -0.00643 -0.00644 0.00541 D30 -3.13800 0.00008 0.00000 0.00592 0.00589 -3.13211 D31 -3.12779 -0.00074 0.00000 -0.00007 -0.00008 -3.12787 D32 0.00554 -0.00016 0.00000 0.01228 0.01226 0.01780 D33 -0.00904 0.00033 0.00000 -0.00602 -0.00601 -0.01506 D34 2.12903 0.00023 0.00000 0.00104 0.00103 2.13006 D35 -2.13074 0.00011 0.00000 -0.00111 -0.00110 -2.13184 D36 -2.13119 -0.00041 0.00000 -0.01274 -0.01274 -2.14394 D37 0.00688 -0.00051 0.00000 -0.00569 -0.00570 0.00118 D38 2.03029 -0.00063 0.00000 -0.00783 -0.00783 2.02246 D39 2.12524 0.00008 0.00000 -0.00262 -0.00262 2.12262 D40 -2.01987 -0.00002 0.00000 0.00443 0.00443 -2.01545 D41 0.00354 -0.00014 0.00000 0.00229 0.00229 0.00584 D42 2.41540 0.00010 0.00000 -0.11659 -0.11659 2.29881 D43 -1.65629 0.00019 0.00000 -0.11241 -0.11241 -1.76870 D44 0.40035 -0.00030 0.00000 -0.11525 -0.11525 0.28509 D45 0.00233 -0.00031 0.00000 -0.01416 -0.01416 -0.01183 D46 3.13543 0.00001 0.00000 -0.01124 -0.01124 3.12419 D47 -2.14397 -0.00019 0.00000 -0.01822 -0.01822 -2.16219 D48 0.98914 0.00013 0.00000 -0.01530 -0.01530 0.97383 D49 2.13396 -0.00001 0.00000 -0.01907 -0.01907 2.11490 D50 -1.01612 0.00031 0.00000 -0.01614 -0.01615 -1.03227 D51 0.01163 -0.00011 0.00000 0.02515 0.02514 0.03677 D52 -3.14058 0.00022 0.00000 0.01402 0.01400 -3.12658 D53 -3.12096 -0.00045 0.00000 0.02206 0.02205 -3.09891 D54 0.01000 -0.00012 0.00000 0.01092 0.01091 0.02092 D55 -0.01907 0.00053 0.00000 -0.01476 -0.01477 -0.03384 D56 3.13043 -0.00003 0.00000 -0.02656 -0.02658 3.10385 D57 3.13269 0.00022 0.00000 -0.00410 -0.00410 3.12859 D58 -0.00099 -0.00034 0.00000 -0.01590 -0.01592 -0.01691 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.292094 0.001800 NO RMS Displacement 0.100208 0.001200 NO Predicted change in Energy=-8.791953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.718269 -1.930388 0.241267 2 8 0 -5.992723 -2.508270 0.086716 3 6 0 -6.669615 -1.784148 -0.913856 4 6 0 -5.777612 -0.669777 -1.370876 5 6 0 -4.633112 -0.737429 -0.661052 6 1 0 -6.087224 0.025808 -2.151480 7 1 0 -3.755314 -0.090376 -0.670134 8 8 0 -7.786394 -2.162010 -1.213057 9 8 0 -3.942980 -2.456534 1.015906 10 6 0 1.601295 1.827704 1.399037 11 6 0 1.033009 1.327676 0.124847 12 6 0 2.028497 0.728365 -0.855308 13 6 0 3.446935 0.734643 -0.427319 14 6 0 3.861557 1.244285 0.743519 15 6 0 2.910712 1.787856 1.690327 16 1 0 1.728118 -0.333091 -1.082812 17 1 0 0.242924 0.573159 0.386243 18 1 0 0.488518 2.175854 -0.376792 19 1 0 0.870507 2.250471 2.105948 20 1 0 4.154735 0.282206 -1.139098 21 1 0 4.923423 1.248817 1.031201 22 1 0 3.301682 2.159095 2.649106 23 1 0 1.963867 1.295671 -1.825953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407859 0.000000 3 C 2.272322 1.408432 0.000000 4 C 2.304421 2.356036 1.498786 0.000000 5 C 1.498193 2.354480 2.303665 1.348446 0.000000 6 H 3.380233 3.382307 2.268663 1.090431 2.217734 7 H 2.267946 3.380093 3.379558 2.217303 1.090546 8 O 3.403248 2.241999 1.216345 2.507364 3.503901 9 O 1.215718 2.251115 3.407437 3.500730 2.498758 10 C 7.443156 8.842622 9.316807 8.267895 7.049235 11 C 6.611031 8.004801 8.372142 7.253382 6.081712 12 C 7.334187 8.700758 9.053911 7.947072 6.823733 13 C 8.615100 9.994391 10.436743 9.378430 8.216373 14 C 9.162108 10.565032 11.082594 10.052257 8.835124 15 C 8.609673 10.014960 10.551002 9.534038 8.295501 16 H 6.772034 8.106206 8.523851 7.518798 6.388006 17 H 5.558975 6.961911 7.418244 6.393684 5.156568 18 H 6.659868 8.010139 8.198104 6.953430 5.899078 19 H 7.224336 8.592255 9.069223 8.050692 6.846434 20 H 9.248307 10.595295 11.022119 9.980557 8.859709 21 H 10.183004 11.583177 12.140043 11.133873 9.906375 22 H 9.318861 10.711494 11.299142 10.324550 9.072373 23 H 7.702713 9.024167 9.211634 8.000035 7.000759 6 7 8 9 10 6 H 0.000000 7 H 2.765083 0.000000 8 O 2.924784 4.564651 0.000000 9 O 4.559840 2.911470 4.452736 0.000000 10 C 8.658309 6.054235 10.529461 7.017155 0.000000 11 C 7.587768 5.056768 9.578609 6.314641 1.482073 12 C 8.248550 5.844408 10.237888 7.021650 2.544232 13 C 9.714698 7.253414 11.627367 8.177857 2.817224 14 C 10.432830 7.861073 12.292510 8.641820 2.424638 15 C 9.941184 7.316791 11.766867 8.089671 1.342017 16 H 7.896229 5.504293 9.689574 6.408977 3.293128 17 H 6.841812 4.188331 8.631851 5.205507 2.108271 18 H 7.142310 4.819954 9.380329 6.560243 2.124394 19 H 8.454870 5.880852 10.267800 6.820098 1.101138 20 H 10.295066 7.932694 12.188939 8.815766 3.918004 21 H 11.526472 8.944745 13.349527 9.609524 3.392189 22 H 10.758628 8.116567 12.511342 8.743940 2.136307 23 H 8.157118 5.997172 10.363338 7.552883 3.288629 11 12 13 14 15 11 C 0.000000 12 C 1.520156 0.000000 13 C 2.546295 1.481614 0.000000 14 C 2.896618 2.486469 1.342576 0.000000 15 C 2.487622 2.895010 2.425123 1.447765 0.000000 16 H 2.167894 1.126355 2.126983 3.221050 3.686088 17 H 1.123324 2.180323 3.309630 3.697644 3.208305 18 H 1.125840 2.166965 3.291181 3.674277 3.207888 19 H 2.191511 3.525164 3.918311 3.437296 2.132883 20 H 3.526435 2.191000 1.101049 2.134431 3.438055 21 H 3.995375 3.494336 2.138148 1.100155 2.185410 22 H 3.494284 3.993608 3.393311 2.186687 1.099969 23 H 2.161745 1.126128 2.114337 3.194692 3.674641 16 17 18 19 20 16 H 0.000000 17 H 2.277107 0.000000 18 H 2.886153 1.791973 0.000000 19 H 4.192670 2.482865 2.513062 0.000000 20 H 2.504043 4.208752 4.196208 5.019018 0.000000 21 H 4.145052 4.772794 4.744494 4.310977 2.497082 22 H 4.755450 4.122104 4.131613 2.492786 4.312876 23 H 1.805741 2.894388 2.247542 4.191291 2.509738 21 22 23 21 H 0.000000 22 H 2.465008 0.000000 23 H 4.113940 4.749885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.168002 -0.774676 -0.292662 2 8 0 -4.570707 -0.819188 -0.404479 3 6 0 -5.077107 0.389611 0.111316 4 6 0 -3.923535 1.206818 0.609115 5 6 0 -2.794198 0.500522 0.399235 6 1 0 -4.070656 2.193731 1.048886 7 1 0 -1.758547 0.729967 0.652359 8 8 0 -6.282037 0.550070 0.067796 9 8 0 -2.529132 -1.702549 -0.749682 10 6 0 4.126753 -0.590686 1.174745 11 6 0 3.286286 0.421667 0.492619 12 6 0 3.911043 1.095082 -0.718605 13 6 0 5.290012 0.672959 -1.058364 14 6 0 5.978127 -0.236882 -0.350412 15 6 0 5.373018 -0.900551 0.785111 16 1 0 3.252783 0.923001 -1.616245 17 1 0 2.325458 -0.083504 0.203709 18 1 0 3.000796 1.209424 1.244584 19 1 0 3.661018 -1.079603 2.044548 20 1 0 5.723843 1.155951 -1.947644 21 1 0 7.006732 -0.522521 -0.616350 22 1 0 5.969444 -1.663465 1.306811 23 1 0 3.929750 2.207168 -0.542312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2026504 0.1375035 0.1351728 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 379.6272890901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999442 0.033387 0.000930 0.000989 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.932660641096E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 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 -0.000148971 0.004158397 -0.000340382 2 8 0.001170183 -0.002996934 0.000600944 3 6 0.000585146 0.001150474 -0.001508824 4 6 -0.000831544 -0.000155523 0.000642118 5 6 0.000266138 -0.000207280 -0.001308066 6 1 -0.000255005 0.000543323 0.000624056 7 1 0.000247730 -0.000551828 -0.000806851 8 8 -0.000097288 -0.000080963 0.000368945 9 8 -0.000981925 -0.001858478 0.001710787 10 6 0.000439444 0.001414756 -0.000372585 11 6 -0.000591965 0.001884585 0.001903686 12 6 -0.000880624 -0.000434445 -0.000931087 13 6 -0.000023490 -0.000234497 0.001156298 14 6 -0.000091716 -0.002168919 0.000311633 15 6 -0.000162438 0.001003264 -0.000515320 16 1 0.000578891 0.000766560 0.000319642 17 1 -0.000015259 -0.002685386 -0.001125277 18 1 0.000789946 0.000579122 -0.000012563 19 1 -0.000110274 -0.000565400 0.000204063 20 1 0.000085194 0.000808859 -0.000380037 21 1 -0.000097997 0.000044623 -0.000042059 22 1 0.000297035 0.000195332 -0.000140459 23 1 -0.000171210 -0.000609642 -0.000358664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158397 RMS 0.001048281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069802 RMS 0.000560623 Search for a saddle point. Step number 77 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00383 0.00089 0.00581 0.00804 0.01225 Eigenvalues --- 0.01606 0.01748 0.02255 0.02843 0.03303 Eigenvalues --- 0.03511 0.03620 0.04001 0.04288 0.04877 Eigenvalues --- 0.05566 0.06242 0.07440 0.08050 0.09434 Eigenvalues --- 0.09635 0.10041 0.11146 0.11468 0.11781 Eigenvalues --- 0.12365 0.13164 0.13521 0.15542 0.16618 Eigenvalues --- 0.18144 0.18650 0.21805 0.22043 0.23663 Eigenvalues --- 0.29061 0.30258 0.32027 0.32905 0.34018 Eigenvalues --- 0.35070 0.35658 0.35920 0.36314 0.36504 Eigenvalues --- 0.36994 0.37374 0.38896 0.41915 0.44222 Eigenvalues --- 0.44793 0.47018 0.52046 0.54414 0.60517 Eigenvalues --- 0.72081 0.76089 0.79298 0.93408 1.18736 Eigenvalues --- 1.36203 3.54657 6.08616 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D42 D44 1 0.29346 0.27235 0.24879 -0.21464 -0.20880 D43 D6 D2 D7 D41 1 -0.20347 -0.16869 0.16779 -0.16586 -0.16129 RFO step: Lambda0=2.968040393D-04 Lambda=-3.15845648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13572338 RMS(Int)= 0.00376125 Iteration 2 RMS(Cart)= 0.00727825 RMS(Int)= 0.00025758 Iteration 3 RMS(Cart)= 0.00001518 RMS(Int)= 0.00025743 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66047 -0.00013 0.00000 0.00236 0.00244 2.66291 R2 2.83117 0.00061 0.00000 0.00246 0.00256 2.83374 R3 2.29737 0.00127 0.00000 0.00226 0.00226 2.29963 R4 10.50494 0.00004 0.00000 0.13710 0.13710 10.64204 R5 2.66155 0.00100 0.00000 0.00006 0.00002 2.66157 R6 2.83230 -0.00059 0.00000 -0.00498 -0.00510 2.82720 R7 2.29856 0.00002 0.00000 -0.00030 -0.00030 2.29826 R8 2.54819 0.00004 0.00000 0.00006 0.00003 2.54823 R9 2.06062 -0.00003 0.00000 0.00055 0.00055 2.06116 R10 2.06083 -0.00012 0.00000 -0.00079 -0.00079 2.06004 R11 2.80071 0.00021 0.00000 0.00023 0.00022 2.80093 R12 2.53604 0.00006 0.00000 -0.00101 -0.00099 2.53506 R13 2.08085 -0.00001 0.00000 -0.00011 -0.00011 2.08074 R14 2.87268 0.00019 0.00000 -0.00109 -0.00113 2.87155 R15 2.12278 0.00158 0.00000 0.00001 0.00001 2.12278 R16 2.12753 0.00006 0.00000 0.00103 0.00103 2.12856 R17 2.79984 0.00007 0.00000 0.00066 0.00064 2.80048 R18 2.12850 -0.00094 0.00000 -0.00263 -0.00263 2.12588 R19 2.12807 0.00001 0.00000 0.00057 0.00057 2.12864 R20 2.53710 -0.00063 0.00000 0.00087 0.00089 2.53799 R21 2.08068 -0.00003 0.00000 0.00037 0.00037 2.08105 R22 2.73588 0.00005 0.00000 -0.00018 -0.00014 2.73574 R23 2.07899 -0.00011 0.00000 -0.00022 -0.00022 2.07877 R24 2.07864 0.00005 0.00000 -0.00002 -0.00002 2.07862 A1 1.88828 0.00030 0.00000 -0.00923 -0.00953 1.87875 A2 2.05963 -0.00207 0.00000 0.00539 0.00581 2.06544 A3 3.04796 0.00058 0.00000 0.02316 0.02267 3.07063 A4 2.33522 0.00177 0.00000 0.00380 0.00368 2.33890 A5 1.16622 0.00024 0.00000 0.03411 0.03346 1.19968 A6 1.16924 0.00152 0.00000 -0.03041 -0.02988 1.13936 A7 1.87760 -0.00055 0.00000 0.00575 0.00589 1.88349 A8 1.88900 0.00037 0.00000 -0.00137 -0.00145 1.88755 A9 2.04462 -0.00053 0.00000 -0.00275 -0.00271 2.04191 A10 2.34956 0.00016 0.00000 0.00412 0.00416 2.35372 A11 1.88317 0.00008 0.00000 -0.00100 -0.00108 1.88210 A12 2.12186 0.00005 0.00000 -0.00014 -0.00012 2.12173 A13 2.27816 -0.00013 0.00000 0.00116 0.00119 2.27934 A14 1.88467 -0.00014 0.00000 0.00548 0.00564 1.89031 A15 2.12142 0.00022 0.00000 0.00131 0.00123 2.12265 A16 2.27710 -0.00008 0.00000 -0.00680 -0.00688 2.27022 A17 2.15402 -0.00030 0.00000 0.00119 0.00111 2.15513 A18 2.01196 0.00009 0.00000 -0.00153 -0.00149 2.01047 A19 2.11718 0.00022 0.00000 0.00034 0.00038 2.11755 A20 2.02222 0.00030 0.00000 0.00038 0.00024 2.02246 A21 1.87156 0.00143 0.00000 0.00357 0.00362 1.87518 A22 1.89056 -0.00053 0.00000 -0.00398 -0.00396 1.88660 A23 1.92391 -0.00196 0.00000 0.00370 0.00371 1.92762 A24 1.90332 0.00005 0.00000 -0.00189 -0.00184 1.90148 A25 1.84372 0.00079 0.00000 -0.00207 -0.00208 1.84164 A26 2.02530 -0.00042 0.00000 -0.00258 -0.00274 2.02256 A27 1.90405 0.00027 0.00000 0.00340 0.00345 1.90750 A28 1.89606 0.00033 0.00000 0.00084 0.00087 1.89693 A29 1.89405 -0.00016 0.00000 0.00293 0.00297 1.89701 A30 1.87737 0.00022 0.00000 -0.00196 -0.00190 1.87547 A31 1.86016 -0.00024 0.00000 -0.00282 -0.00284 1.85732 A32 2.15218 0.00032 0.00000 0.00314 0.00305 2.15523 A33 2.01191 -0.00018 0.00000 -0.00068 -0.00064 2.01128 A34 2.11908 -0.00014 0.00000 -0.00246 -0.00241 2.11667 A35 2.10601 0.00010 0.00000 -0.00211 -0.00214 2.10386 A36 2.12667 -0.00004 0.00000 0.00136 0.00138 2.12805 A37 2.05032 -0.00005 0.00000 0.00084 0.00085 2.05117 A38 2.10600 0.00003 0.00000 -0.00042 -0.00044 2.10555 A39 2.12466 0.00026 0.00000 0.00272 0.00273 2.12739 A40 2.05252 -0.00029 0.00000 -0.00229 -0.00228 2.05024 A41 2.74958 -0.00009 0.00000 -0.00212 -0.00212 2.74746 D1 0.05653 -0.00057 0.00000 0.00998 0.01059 0.06712 D2 -3.07597 -0.00037 0.00000 0.01426 0.01413 -3.06184 D3 -0.31329 -0.00031 0.00000 -0.08741 -0.08740 -0.40069 D4 -0.06143 0.00086 0.00000 -0.00251 -0.00321 -0.06464 D5 3.07728 0.00039 0.00000 -0.00469 -0.00543 3.07185 D6 3.06904 0.00059 0.00000 -0.00775 -0.00754 3.06149 D7 -0.07544 0.00012 0.00000 -0.00993 -0.00977 -0.08521 D8 3.04339 0.00112 0.00000 -0.00214 -0.00075 3.04264 D9 -0.10108 0.00065 0.00000 -0.00432 -0.00298 -0.10406 D10 0.37496 -0.00008 0.00000 0.11869 0.11895 0.49391 D11 -0.00786 0.00026 0.00000 0.02218 0.02253 0.01467 D12 -3.12934 -0.00020 0.00000 0.01797 0.01735 -3.11199 D13 -0.03283 0.00009 0.00000 -0.01351 -0.01388 -0.04670 D14 3.10994 0.00046 0.00000 -0.01503 -0.01529 3.09465 D15 -0.00592 0.00047 0.00000 0.01194 0.01179 0.00587 D16 3.13393 0.00043 0.00000 0.01865 0.01885 -3.13040 D17 3.13420 0.00000 0.00000 0.01384 0.01356 -3.13542 D18 -0.00912 -0.00004 0.00000 0.02055 0.02062 0.01150 D19 0.03991 -0.00080 0.00000 -0.00537 -0.00486 0.03504 D20 -3.09846 -0.00028 0.00000 -0.00295 -0.00241 -3.10086 D21 -3.09974 -0.00076 0.00000 -0.01289 -0.01278 -3.11253 D22 0.04508 -0.00024 0.00000 -0.01046 -0.01033 0.03475 D23 0.01815 -0.00008 0.00000 0.02486 0.02489 0.04304 D24 2.17462 -0.00131 0.00000 0.03278 0.03280 2.20742 D25 -2.12626 0.00006 0.00000 0.03023 0.03026 -2.09600 D26 -3.13129 0.00028 0.00000 0.02373 0.02374 -3.10755 D27 -0.97482 -0.00095 0.00000 0.03165 0.03165 -0.94317 D28 1.00748 0.00043 0.00000 0.02910 0.02912 1.03660 D29 0.00541 -0.00050 0.00000 -0.00341 -0.00340 0.00202 D30 -3.13211 -0.00002 0.00000 -0.00816 -0.00817 -3.14028 D31 -3.12787 -0.00089 0.00000 -0.00221 -0.00218 -3.13005 D32 0.01780 -0.00041 0.00000 -0.00695 -0.00695 0.01085 D33 -0.01506 0.00042 0.00000 -0.03587 -0.03583 -0.05089 D34 2.13006 0.00011 0.00000 -0.03111 -0.03110 2.09896 D35 -2.13184 0.00015 0.00000 -0.03216 -0.03213 -2.16397 D36 -2.14394 -0.00015 0.00000 -0.04387 -0.04384 -2.18778 D37 0.00118 -0.00045 0.00000 -0.03911 -0.03911 -0.03793 D38 2.02246 -0.00041 0.00000 -0.04016 -0.04014 1.98232 D39 2.12262 -0.00003 0.00000 -0.04236 -0.04235 2.08027 D40 -2.01545 -0.00033 0.00000 -0.03760 -0.03762 -2.05307 D41 0.00584 -0.00029 0.00000 -0.03866 -0.03865 -0.03281 D42 2.29881 0.00011 0.00000 -0.18543 -0.18539 2.11342 D43 -1.76870 0.00018 0.00000 -0.18002 -0.18006 -1.94876 D44 0.28509 -0.00032 0.00000 -0.18153 -0.18153 0.10356 D45 -0.01183 -0.00019 0.00000 0.02962 0.02963 0.01780 D46 3.12419 0.00012 0.00000 0.02985 0.02984 -3.12915 D47 -2.16219 -0.00011 0.00000 0.02462 0.02465 -2.13754 D48 0.97383 0.00020 0.00000 0.02485 0.02486 0.99870 D49 2.11490 0.00013 0.00000 0.02745 0.02746 2.14235 D50 -1.03227 0.00044 0.00000 0.02768 0.02767 -1.00460 D51 0.03677 -0.00040 0.00000 -0.00839 -0.00841 0.02836 D52 -3.12658 0.00018 0.00000 -0.00311 -0.00312 -3.12971 D53 -3.09891 -0.00072 0.00000 -0.00864 -0.00865 -3.10756 D54 0.02092 -0.00015 0.00000 -0.00336 -0.00336 0.01756 D55 -0.03384 0.00076 0.00000 -0.00593 -0.00594 -0.03978 D56 3.10385 0.00030 0.00000 -0.00136 -0.00137 3.10248 D57 3.12859 0.00021 0.00000 -0.01100 -0.01101 3.11758 D58 -0.01691 -0.00025 0.00000 -0.00643 -0.00643 -0.02334 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.410394 0.001800 NO RMS Displacement 0.134111 0.001200 NO Predicted change in Energy=-4.026240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.744686 -1.983915 0.156210 2 8 0 -6.026511 -2.557188 0.037925 3 6 0 -6.772843 -1.768349 -0.858975 4 6 0 -5.926794 -0.605728 -1.272249 5 6 0 -4.736777 -0.718365 -0.648131 6 1 0 -6.298088 0.154526 -1.960600 7 1 0 -3.870983 -0.056133 -0.663150 8 8 0 -7.898414 -2.146610 -1.121876 9 8 0 -3.911154 -2.565720 0.825241 10 6 0 1.575784 1.794043 1.343353 11 6 0 1.100929 1.252602 0.047885 12 6 0 2.172112 0.675494 -0.862376 13 6 0 3.566175 0.786012 -0.371918 14 6 0 3.895109 1.336916 0.807945 15 6 0 2.868511 1.833836 1.699559 16 1 0 1.945289 -0.407984 -1.062812 17 1 0 0.318568 0.478579 0.272976 18 1 0 0.561317 2.076383 -0.498871 19 1 0 0.786719 2.178660 2.008050 20 1 0 4.334780 0.375491 -1.045313 21 1 0 4.940224 1.415621 1.142049 22 1 0 3.191888 2.240663 2.669007 23 1 0 2.121380 1.200753 -1.857552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409151 0.000000 3 C 2.278265 1.408442 0.000000 4 C 2.310254 2.352593 1.496089 0.000000 5 C 1.499548 2.348480 2.300541 1.348463 0.000000 6 H 3.386277 3.379534 2.266367 1.090721 2.218605 7 H 2.269593 3.375364 3.375029 2.213463 1.090126 8 O 3.406755 2.240031 1.216186 2.506834 3.501467 9 O 1.216912 2.257138 3.414915 3.507683 2.503038 10 C 7.458594 8.856198 9.340260 8.299937 7.080016 11 C 6.682663 8.081769 8.482029 7.388169 6.200642 12 C 7.480111 8.858791 9.272788 8.209860 7.051346 13 C 8.776208 10.166837 10.661017 9.636597 8.442657 14 C 9.278941 10.686230 11.235057 10.225990 8.991874 15 C 8.655513 10.058008 10.605543 9.598985 8.358575 16 H 6.980354 8.329483 8.825983 7.877352 6.702112 17 H 5.631523 7.037838 7.524501 6.524416 5.276138 18 H 6.713332 8.072026 8.288640 7.063103 5.991886 19 H 7.166086 8.528174 8.996982 7.973985 6.779164 20 H 9.457651 10.822678 11.314153 10.310878 9.145896 21 H 10.311460 11.716295 12.301939 11.314008 10.069905 22 H 9.335439 10.720114 11.305516 10.333722 9.089718 23 H 7.831999 9.170773 9.429737 8.269164 7.223575 6 7 8 9 10 6 H 0.000000 7 H 2.760180 0.000000 8 O 2.925701 4.560781 0.000000 9 O 4.567067 2.918038 4.457036 0.000000 10 C 8.694941 6.092330 10.553035 7.027265 0.000000 11 C 7.745014 5.190209 9.690777 6.348609 1.482189 12 C 8.556973 6.090482 10.461697 7.096452 2.544013 13 C 10.011312 7.490350 11.857467 8.281168 2.814238 14 C 10.628460 8.026014 12.447746 8.727463 2.423818 15 C 10.012162 7.387500 11.820792 8.129229 1.341494 16 H 8.311180 5.840595 9.996240 6.520620 3.282543 17 H 6.990995 4.326036 8.738194 5.240544 2.111100 18 H 7.271976 4.921372 9.475699 6.580683 2.121945 19 H 8.369098 5.815823 10.194898 6.780722 1.101079 20 H 10.674477 8.225989 12.490713 8.952381 3.915364 21 H 11.726741 9.113846 13.514640 9.710733 3.391634 22 H 10.763126 8.140190 12.514542 8.772342 2.137433 23 H 8.484849 6.238171 10.589728 7.600997 3.300827 11 12 13 14 15 11 C 0.000000 12 C 1.519560 0.000000 13 C 2.543890 1.481950 0.000000 14 C 2.896937 2.489212 1.343045 0.000000 15 C 2.488012 2.896592 2.423982 1.447691 0.000000 16 H 2.168902 1.124966 2.128435 3.216552 3.675431 17 H 1.123328 2.182527 3.325260 3.716797 3.220880 18 H 1.126383 2.165476 3.272666 3.656330 3.196102 19 H 2.190561 3.523942 3.915238 3.436695 2.132587 20 H 3.524514 2.191028 1.101246 2.133592 3.436719 21 H 3.995492 3.496850 2.139279 1.100039 2.185800 22 H 3.495519 3.995043 3.391655 2.185138 1.099959 23 H 2.162105 1.126430 2.113422 3.204611 3.689449 16 17 18 19 20 16 H 0.000000 17 H 2.283975 0.000000 18 H 2.899222 1.790992 0.000000 19 H 4.178900 2.473848 2.519111 0.000000 20 H 2.514718 4.228294 4.175003 5.016292 0.000000 21 H 4.142051 4.795106 4.722717 4.310892 2.496595 22 H 4.742975 4.135441 4.120964 2.495104 4.310597 23 H 1.802957 2.882848 2.246450 4.204819 2.497985 21 22 23 21 H 0.000000 22 H 2.463529 0.000000 23 H 4.121851 4.766250 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.204365 -0.756825 -0.271068 2 8 0 -4.608100 -0.843349 -0.359103 3 6 0 -5.147353 0.369363 0.112323 4 6 0 -4.017135 1.232646 0.576686 5 6 0 -2.869462 0.553604 0.376436 6 1 0 -4.191142 2.224301 0.996226 7 1 0 -1.841486 0.827052 0.614906 8 8 0 -6.356227 0.492560 0.061770 9 8 0 -2.540156 -1.676631 -0.711134 10 6 0 4.094587 -0.402026 1.222261 11 6 0 3.330806 0.502987 0.330929 12 6 0 4.048110 0.951267 -0.931442 13 6 0 5.445911 0.482692 -1.082328 14 6 0 6.063296 -0.306959 -0.188428 15 6 0 5.359525 -0.780364 0.984775 16 1 0 3.458338 0.621746 -1.830961 17 1 0 2.367299 -0.013420 0.072389 18 1 0 3.035031 1.412430 0.926052 19 1 0 3.552293 -0.746576 2.116453 20 1 0 5.959569 0.823780 -1.994774 21 1 0 7.106206 -0.630852 -0.320780 22 1 0 5.901623 -1.454708 1.663966 23 1 0 4.064610 2.077294 -0.956621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2520622 0.1336935 0.1321546 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 378.6788680775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998559 0.053631 0.001928 0.000625 Ang= 6.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.932027210056E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 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 -0.001215076 0.004315061 -0.001182408 2 8 0.002679898 -0.005199294 0.001798402 3 6 0.000649557 0.000290957 -0.000328502 4 6 -0.000241612 0.000439952 0.000789960 5 6 0.001697067 0.000580490 -0.000840473 6 1 0.000189164 0.000265499 0.000491082 7 1 0.000714367 -0.000405336 -0.000658873 8 8 -0.000607710 -0.000025680 0.000222524 9 8 -0.003907330 -0.000257013 -0.000308025 10 6 -0.000456183 0.000963709 -0.000212963 11 6 -0.001283487 0.002607684 0.001619275 12 6 -0.000009672 0.000511394 -0.000856234 13 6 0.000608710 -0.000441969 0.001251273 14 6 -0.000603222 -0.002151247 -0.000655329 15 6 0.000612242 0.001109781 -0.000315332 16 1 0.000489467 -0.000022731 0.000570358 17 1 0.000574816 -0.002815639 -0.001097001 18 1 0.000698936 0.000562273 0.000056037 19 1 -0.000068585 -0.000383766 0.000259624 20 1 -0.000062283 0.000572673 -0.000310543 21 1 -0.000114273 -0.000038430 -0.000101327 22 1 0.000003833 0.000077950 0.000038759 23 1 -0.000348624 -0.000556318 -0.000230284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199294 RMS 0.001297515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003560369 RMS 0.000794906 Search for a saddle point. Step number 78 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 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 --- -0.00457 0.00020 0.00599 0.00787 0.01228 Eigenvalues --- 0.01596 0.01742 0.02255 0.02840 0.03299 Eigenvalues --- 0.03505 0.03617 0.03999 0.04287 0.04886 Eigenvalues --- 0.05562 0.06272 0.07441 0.08045 0.09442 Eigenvalues --- 0.09647 0.09976 0.11134 0.11432 0.11711 Eigenvalues --- 0.12358 0.13152 0.13505 0.15534 0.16607 Eigenvalues --- 0.18040 0.18442 0.21741 0.21969 0.23207 Eigenvalues --- 0.29016 0.30243 0.32022 0.32892 0.33970 Eigenvalues --- 0.35061 0.35647 0.35902 0.36167 0.36484 Eigenvalues --- 0.36994 0.37367 0.38847 0.41848 0.44149 Eigenvalues --- 0.44741 0.46995 0.52038 0.54404 0.60382 Eigenvalues --- 0.71932 0.76083 0.79286 0.93094 1.18722 Eigenvalues --- 1.35822 3.49672 6.06907 Eigenvectors required to have negative eigenvalues: D3 D11 R4 D12 D42 1 0.36020 0.30024 -0.27050 0.27036 0.22998 D43 D44 D6 D2 D7 1 0.22758 0.22648 -0.17400 0.16999 -0.16954 RFO step: Lambda0=5.005557629D-04 Lambda=-5.47973576D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16874623 RMS(Int)= 0.01934310 Iteration 2 RMS(Cart)= 0.08467644 RMS(Int)= 0.00191962 Iteration 3 RMS(Cart)= 0.00314390 RMS(Int)= 0.00087445 Iteration 4 RMS(Cart)= 0.00000679 RMS(Int)= 0.00087445 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66291 -0.00135 0.00000 -0.00026 -0.00012 2.66279 R2 2.83374 -0.00028 0.00000 0.00105 0.00125 2.83498 R3 2.29963 -0.00272 0.00000 -0.00014 -0.00014 2.29949 R4 10.64204 0.00004 0.00000 -0.25800 -0.25800 10.38403 R5 2.66157 0.00088 0.00000 0.00027 0.00022 2.66179 R6 2.82720 0.00117 0.00000 0.00056 0.00035 2.82755 R7 2.29826 0.00052 0.00000 -0.00010 -0.00010 2.29816 R8 2.54823 -0.00045 0.00000 -0.00056 -0.00065 2.54758 R9 2.06116 -0.00019 0.00000 -0.00017 -0.00017 2.06100 R10 2.06004 0.00033 0.00000 0.00006 0.00006 2.06010 R11 2.80093 0.00007 0.00000 0.00014 0.00011 2.80104 R12 2.53506 0.00060 0.00000 -0.00004 -0.00004 2.53502 R13 2.08074 0.00007 0.00000 0.00012 0.00012 2.08085 R14 2.87155 0.00046 0.00000 0.00159 0.00155 2.87310 R15 2.12278 0.00134 0.00000 -0.00144 -0.00144 2.12134 R16 2.12856 0.00005 0.00000 -0.00142 -0.00142 2.12714 R17 2.80048 -0.00024 0.00000 0.00018 0.00018 2.80066 R18 2.12588 -0.00018 0.00000 0.00119 0.00119 2.12707 R19 2.12864 -0.00004 0.00000 -0.00080 -0.00080 2.12785 R20 2.53799 -0.00126 0.00000 -0.00054 -0.00050 2.53749 R21 2.08105 -0.00007 0.00000 -0.00003 -0.00003 2.08103 R22 2.73574 0.00046 0.00000 0.00001 0.00005 2.73579 R23 2.07877 -0.00014 0.00000 0.00014 0.00014 2.07891 R24 2.07862 0.00006 0.00000 0.00004 0.00004 2.07866 A1 1.87875 0.00285 0.00000 0.00056 -0.00011 1.87864 A2 2.06544 -0.00356 0.00000 -0.00109 -0.00012 2.06532 A3 3.07063 0.00176 0.00000 -0.03814 -0.03891 3.03172 A4 2.33890 0.00071 0.00000 0.00058 0.00030 2.33920 A5 1.19968 -0.00128 0.00000 -0.04084 -0.04235 1.15733 A6 1.13936 0.00199 0.00000 0.04154 0.04273 1.18209 A7 1.88349 -0.00213 0.00000 -0.00107 -0.00075 1.88274 A8 1.88755 0.00063 0.00000 0.00092 0.00083 1.88838 A9 2.04191 -0.00041 0.00000 0.00046 0.00048 2.04239 A10 2.35372 -0.00022 0.00000 -0.00137 -0.00136 2.35237 A11 1.88210 0.00016 0.00000 -0.00048 -0.00064 1.88146 A12 2.12173 0.00026 0.00000 -0.00021 -0.00019 2.12155 A13 2.27934 -0.00042 0.00000 0.00062 0.00067 2.28001 A14 1.89031 -0.00146 0.00000 -0.00032 0.00001 1.89032 A15 2.12265 0.00054 0.00000 -0.00096 -0.00112 2.12153 A16 2.27022 0.00092 0.00000 0.00130 0.00113 2.27134 A17 2.15513 -0.00069 0.00000 -0.00007 -0.00026 2.15487 A18 2.01047 0.00038 0.00000 0.00059 0.00067 2.01113 A19 2.11755 0.00032 0.00000 -0.00045 -0.00037 2.11718 A20 2.02246 0.00024 0.00000 0.00105 0.00081 2.02327 A21 1.87518 0.00142 0.00000 -0.00600 -0.00595 1.86923 A22 1.88660 -0.00041 0.00000 0.00395 0.00401 1.89061 A23 1.92762 -0.00217 0.00000 -0.00748 -0.00744 1.92018 A24 1.90148 0.00016 0.00000 0.00027 0.00032 1.90180 A25 1.84164 0.00087 0.00000 0.00929 0.00928 1.85092 A26 2.02256 0.00011 0.00000 -0.00006 -0.00027 2.02228 A27 1.90750 0.00004 0.00000 -0.00231 -0.00226 1.90524 A28 1.89693 0.00005 0.00000 0.00256 0.00261 1.89954 A29 1.89701 -0.00045 0.00000 -0.00489 -0.00483 1.89218 A30 1.87547 0.00026 0.00000 0.00302 0.00308 1.87855 A31 1.85732 -0.00002 0.00000 0.00200 0.00198 1.85930 A32 2.15523 -0.00016 0.00000 0.00021 0.00010 2.15533 A33 2.01128 -0.00002 0.00000 -0.00048 -0.00043 2.01085 A34 2.11667 0.00019 0.00000 0.00026 0.00032 2.11698 A35 2.10386 0.00051 0.00000 0.00086 0.00079 2.10465 A36 2.12805 -0.00032 0.00000 -0.00046 -0.00044 2.12761 A37 2.05117 -0.00018 0.00000 -0.00032 -0.00029 2.05088 A38 2.10555 0.00002 0.00000 0.00038 0.00027 2.10582 A39 2.12739 -0.00003 0.00000 -0.00022 -0.00018 2.12721 A40 2.05024 0.00001 0.00000 -0.00017 -0.00013 2.05011 A41 2.74746 -0.00010 0.00000 0.00970 0.00970 2.75716 D1 0.06712 -0.00045 0.00000 0.00336 0.00568 0.07279 D2 -3.06184 -0.00059 0.00000 -0.00005 -0.00048 -3.06232 D3 -0.40069 -0.00033 0.00000 0.20014 0.19991 -0.20078 D4 -0.06464 0.00057 0.00000 -0.00817 -0.01081 -0.07545 D5 3.07185 0.00017 0.00000 -0.00453 -0.00726 3.06458 D6 3.06149 0.00070 0.00000 -0.00401 -0.00328 3.05821 D7 -0.08521 0.00030 0.00000 -0.00037 0.00027 -0.08494 D8 3.04264 0.00142 0.00000 -0.01376 -0.00886 3.03378 D9 -0.10406 0.00102 0.00000 -0.01013 -0.00530 -0.10936 D10 0.49391 -0.00004 0.00000 -0.19034 -0.18922 0.30470 D11 0.01467 0.00030 0.00000 0.00389 0.00502 0.01969 D12 -3.11199 -0.00029 0.00000 0.01132 0.00907 -3.10292 D13 -0.04670 0.00022 0.00000 0.00206 0.00080 -0.04591 D14 3.09465 0.00049 0.00000 0.01043 0.00960 3.10424 D15 0.00587 0.00024 0.00000 -0.00730 -0.00773 -0.00186 D16 -3.13040 0.00022 0.00000 0.00413 0.00494 -3.12546 D17 -3.13542 -0.00010 0.00000 -0.01782 -0.01877 3.12899 D18 0.01150 -0.00012 0.00000 -0.00639 -0.00611 0.00539 D19 0.03504 -0.00056 0.00000 0.00918 0.01102 0.04606 D20 -3.10086 -0.00012 0.00000 0.00514 0.00707 -3.09380 D21 -3.11253 -0.00054 0.00000 -0.00365 -0.00321 -3.11574 D22 0.03475 -0.00009 0.00000 -0.00769 -0.00716 0.02759 D23 0.04304 0.00004 0.00000 -0.04036 -0.04037 0.00267 D24 2.20742 -0.00152 0.00000 -0.05426 -0.05427 2.15315 D25 -2.09600 -0.00001 0.00000 -0.04454 -0.04453 -2.14053 D26 -3.10755 0.00038 0.00000 -0.03294 -0.03294 -3.14049 D27 -0.94317 -0.00118 0.00000 -0.04684 -0.04684 -0.99001 D28 1.03660 0.00033 0.00000 -0.03711 -0.03710 0.99950 D29 0.00202 -0.00058 0.00000 0.00944 0.00944 0.01145 D30 -3.14028 0.00004 0.00000 0.00031 0.00031 -3.13996 D31 -3.13005 -0.00094 0.00000 0.00157 0.00157 -3.12848 D32 0.01085 -0.00032 0.00000 -0.00756 -0.00755 0.00329 D33 -0.05089 0.00034 0.00000 0.04162 0.04163 -0.00926 D34 2.09896 -0.00015 0.00000 0.03320 0.03319 2.13215 D35 -2.16397 -0.00012 0.00000 0.03573 0.03576 -2.12822 D36 -2.18778 0.00002 0.00000 0.05495 0.05495 -2.13283 D37 -0.03793 -0.00047 0.00000 0.04653 0.04652 0.00859 D38 1.98232 -0.00044 0.00000 0.04906 0.04908 2.03141 D39 2.08027 0.00009 0.00000 0.04778 0.04776 2.12803 D40 -2.05307 -0.00039 0.00000 0.03936 0.03932 -2.01374 D41 -0.03281 -0.00036 0.00000 0.04189 0.04189 0.00908 D42 2.11342 0.00024 0.00000 0.31993 0.31998 2.43340 D43 -1.94876 0.00008 0.00000 0.31194 0.31190 -1.63687 D44 0.10356 -0.00035 0.00000 0.31371 0.31370 0.41726 D45 0.01780 -0.00026 0.00000 -0.01572 -0.01572 0.00207 D46 -3.12915 -0.00001 0.00000 -0.01750 -0.01750 3.13653 D47 -2.13754 -0.00003 0.00000 -0.00868 -0.00867 -2.14621 D48 0.99870 0.00022 0.00000 -0.01046 -0.01045 0.98825 D49 2.14235 0.00009 0.00000 -0.01013 -0.01014 2.13221 D50 -1.00460 0.00033 0.00000 -0.01191 -0.01192 -1.01652 D51 0.02836 -0.00025 0.00000 -0.01630 -0.01630 0.01206 D52 -3.12971 0.00014 0.00000 -0.01048 -0.01048 -3.14019 D53 -3.10756 -0.00051 0.00000 -0.01442 -0.01442 -3.12197 D54 0.01756 -0.00012 0.00000 -0.00860 -0.00860 0.00896 D55 -0.03978 0.00067 0.00000 0.02060 0.02061 -0.01917 D56 3.10248 0.00009 0.00000 0.02934 0.02934 3.13182 D57 3.11758 0.00030 0.00000 0.01504 0.01504 3.13262 D58 -0.02334 -0.00028 0.00000 0.02377 0.02377 0.00043 Item Value Threshold Converged? Maximum Force 0.003560 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.725020 0.001800 NO RMS Displacement 0.250135 0.001200 NO Predicted change in Energy=-3.678589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702977 -1.851142 0.326226 2 8 0 -5.975985 -2.429110 0.150368 3 6 0 -6.580904 -1.812206 -0.962081 4 6 0 -5.656290 -0.749833 -1.467349 5 6 0 -4.561677 -0.747827 -0.680429 6 1 0 -5.918944 -0.123074 -2.320381 7 1 0 -3.685156 -0.099855 -0.697399 8 8 0 -7.679829 -2.217763 -1.288980 9 8 0 -3.976756 -2.305613 1.190373 10 6 0 1.628302 1.836484 1.448065 11 6 0 0.986527 1.389593 0.188911 12 6 0 1.913593 0.776396 -0.848434 13 6 0 3.346986 0.712361 -0.477287 14 6 0 3.829583 1.156732 0.694332 15 6 0 2.943300 1.724373 1.688401 16 1 0 1.561625 -0.265420 -1.088658 17 1 0 0.184811 0.655644 0.469491 18 1 0 0.455809 2.270001 -0.269642 19 1 0 0.946360 2.277711 2.191560 20 1 0 4.007885 0.261836 -1.234221 21 1 0 4.899730 1.097434 0.942348 22 1 0 3.392114 2.063615 2.633618 23 1 0 1.834430 1.369250 -1.802454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409086 0.000000 3 C 2.277688 1.408560 0.000000 4 C 2.310541 2.353547 1.496276 0.000000 5 C 1.500208 2.348873 2.299893 1.348119 0.000000 6 H 3.386639 3.380186 2.266349 1.090632 2.218543 7 H 2.269531 3.375209 3.374545 2.213744 1.090158 8 O 3.406604 2.240418 1.216131 2.506261 3.500559 9 O 1.216837 2.256940 3.414396 3.507816 2.503744 10 C 7.412300 8.815015 9.301226 8.261595 7.037399 11 C 6.549173 7.941067 8.297126 7.172681 6.008900 12 C 7.215454 8.574282 8.880893 7.746971 6.654368 13 C 8.486405 9.858021 10.255313 9.174814 8.044897 14 C 9.054688 10.454822 10.951553 9.914113 8.713814 15 C 8.550168 9.958444 10.499662 9.488593 8.249110 16 H 6.615259 7.939288 8.289110 7.244057 6.155826 17 H 5.494995 6.897314 7.342654 6.312303 5.081456 18 H 6.629626 7.976592 8.164509 6.921825 5.869514 19 H 7.241678 8.616234 9.128667 8.133180 6.909462 20 H 9.098285 10.432447 10.793432 9.719780 8.646589 21 H 10.064079 11.460581 11.995741 10.984015 9.775306 22 H 9.283312 10.682340 11.287698 10.325069 9.063659 23 H 7.592094 8.901889 9.035802 7.791899 6.830164 6 7 8 9 10 6 H 0.000000 7 H 2.761234 0.000000 8 O 2.924419 4.559924 0.000000 9 O 4.567381 2.917890 4.457315 0.000000 10 C 8.660368 6.048575 10.515209 6.974242 0.000000 11 C 7.501349 4.982833 9.502784 6.268305 1.482247 12 C 8.020244 5.668918 10.059464 6.953541 2.545405 13 C 9.484324 7.082314 11.438317 8.094841 2.815050 14 C 10.283976 7.745142 12.156780 8.554111 2.424008 15 C 9.900644 7.277107 11.715635 8.023465 1.341473 16 H 7.582632 5.263954 9.447552 6.326929 3.295058 17 H 6.756153 4.112062 8.555772 5.158231 2.106100 18 H 7.111245 4.790280 9.347068 6.535711 2.124428 19 H 8.558842 5.953977 10.331242 6.800463 1.101141 20 H 9.993490 7.720226 11.947974 8.730690 3.916196 21 H 11.365682 8.821708 13.199039 9.509692 3.391782 22 H 10.771236 8.115666 12.502196 8.687541 2.137325 23 H 7.912653 5.817667 10.180935 7.498767 3.290390 11 12 13 14 15 11 C 0.000000 12 C 1.520378 0.000000 13 C 2.544451 1.482047 0.000000 14 C 2.897006 2.489136 1.342780 0.000000 15 C 2.487872 2.897325 2.424322 1.447718 0.000000 16 H 2.168407 1.125597 2.125404 3.216395 3.685154 17 H 1.122566 2.177199 3.301357 3.685920 3.199561 18 H 1.125633 2.165869 3.290632 3.681163 3.212359 19 H 2.191111 3.525770 3.916130 3.436751 2.132398 20 H 3.525018 2.190813 1.101231 2.133530 3.437161 21 H 3.995770 3.496709 2.138845 1.100110 2.185696 22 H 3.495390 3.995954 3.391999 2.185096 1.099980 23 H 2.164460 1.126009 2.115513 3.203083 3.679915 16 17 18 19 20 16 H 0.000000 17 H 2.274160 0.000000 18 H 2.884783 1.796080 0.000000 19 H 4.195938 2.485273 2.509624 0.000000 20 H 2.506667 4.204001 4.192897 5.017237 0.000000 21 H 4.138272 4.759121 4.753132 4.310768 2.496210 22 H 4.757145 4.117357 4.134417 2.494588 4.311121 23 H 1.804460 2.896931 2.249768 4.191195 2.504629 21 22 23 21 H 0.000000 22 H 2.463088 0.000000 23 H 4.123577 4.752605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.130173 -0.799456 -0.282287 2 8 0 -4.534230 -0.814265 -0.400296 3 6 0 -5.022287 0.412406 0.090745 4 6 0 -3.860961 1.207969 0.597935 5 6 0 -2.745739 0.473768 0.411783 6 1 0 -3.995709 2.194752 1.042435 7 1 0 -1.711540 0.685258 0.684086 8 8 0 -6.223281 0.593568 0.029340 9 8 0 -2.502900 -1.740432 -0.731493 10 6 0 4.151855 -0.740525 1.100027 11 6 0 3.258362 0.334753 0.607583 12 6 0 3.803295 1.182472 -0.530823 13 6 0 5.166071 0.836672 -0.999573 14 6 0 5.899725 -0.158312 -0.475344 15 6 0 5.372848 -0.976102 0.596808 16 1 0 3.099537 1.120734 -1.407112 17 1 0 2.295706 -0.152271 0.297329 18 1 0 3.002272 1.006464 1.473765 19 1 0 3.745495 -1.347984 1.923663 20 1 0 5.548104 1.454082 -1.827562 21 1 0 6.910000 -0.391677 -0.842941 22 1 0 6.013987 -1.782911 0.981458 23 1 0 3.817454 2.260715 -0.206648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1611081 0.1408700 0.1375940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.3492133997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995871 -0.090711 -0.003218 -0.001509 Ang= -10.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.931877639860E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9979 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 -0.001341531 0.004932652 -0.001654998 2 8 0.002400190 -0.004830861 0.002444136 3 6 0.000479638 0.000462884 -0.000168492 4 6 -0.001002743 0.001009070 0.001336883 5 6 0.002678424 -0.000477574 -0.000781303 6 1 0.000245426 0.000197620 0.000246430 7 1 0.000745673 -0.000527095 -0.000540291 8 8 -0.000606829 -0.000336524 -0.000027418 9 8 -0.003645835 -0.000431069 -0.000873016 10 6 -0.000188264 0.001079708 -0.000180493 11 6 0.000177912 0.001750589 0.001598363 12 6 0.000175782 0.000413500 -0.000326697 13 6 0.000456141 -0.000806510 0.000971807 14 6 -0.000677644 -0.001538439 -0.000602628 15 6 0.000786897 0.001275658 -0.000445965 16 1 0.000374091 0.000311245 0.000273867 17 1 -0.000922121 -0.002531954 -0.001165862 18 1 0.000459267 0.000368955 0.000140041 19 1 -0.000130667 -0.000307563 0.000125061 20 1 -0.000005535 0.000469392 -0.000207359 21 1 -0.000111804 0.000107267 -0.000133245 22 1 -0.000023126 -0.000181748 0.000152774 23 1 -0.000323343 -0.000409203 -0.000181594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932652 RMS 0.001302005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649678 RMS 0.000782403 Search for a saddle point. Step number 79 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 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 --- -0.00372 0.00039 0.00414 0.00760 0.01247 Eigenvalues --- 0.01599 0.01756 0.02275 0.02813 0.03148 Eigenvalues --- 0.03337 0.03601 0.03935 0.04340 0.04596 Eigenvalues --- 0.05572 0.06377 0.07603 0.08063 0.09184 Eigenvalues --- 0.09683 0.10058 0.11156 0.11508 0.12041 Eigenvalues --- 0.12373 0.13157 0.13552 0.15559 0.16621 Eigenvalues --- 0.18150 0.18832 0.21838 0.22101 0.24752 Eigenvalues --- 0.29202 0.30243 0.32029 0.32910 0.34056 Eigenvalues --- 0.35077 0.35661 0.35932 0.36236 0.36511 Eigenvalues --- 0.36995 0.37398 0.38874 0.41969 0.44257 Eigenvalues --- 0.44778 0.47024 0.51997 0.54442 0.60646 Eigenvalues --- 0.72163 0.76099 0.79314 0.93415 1.18729 Eigenvalues --- 1.36299 3.53697 6.09463 Eigenvectors required to have negative eigenvalues: D10 D12 D49 D47 A6 1 0.31362 0.20281 0.20088 0.19733 -0.19672 D11 D1 D45 D5 D50 1 0.19180 0.19020 0.18767 -0.17936 0.17839 RFO step: Lambda0=9.972564711D-04 Lambda=-5.42640885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14531551 RMS(Int)= 0.01750226 Iteration 2 RMS(Cart)= 0.06332743 RMS(Int)= 0.00257045 Iteration 3 RMS(Cart)= 0.00251452 RMS(Int)= 0.00156950 Iteration 4 RMS(Cart)= 0.00009236 RMS(Int)= 0.00156934 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00156934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66279 -0.00127 0.00000 0.00277 0.00300 2.66579 R2 2.83498 -0.00078 0.00000 0.00021 0.00067 2.83565 R3 2.29949 -0.00263 0.00000 0.00080 0.00080 2.30029 R4 10.38403 0.00004 0.00000 0.20605 0.20605 10.59009 R5 2.66179 0.00071 0.00000 0.00043 0.00036 2.66215 R6 2.82755 0.00116 0.00000 -0.00019 -0.00065 2.82690 R7 2.29816 0.00067 0.00000 -0.00028 -0.00028 2.29787 R8 2.54758 -0.00004 0.00000 -0.00211 -0.00229 2.54529 R9 2.06100 -0.00014 0.00000 0.00029 0.00029 2.06128 R10 2.06010 0.00029 0.00000 0.00045 0.00045 2.06055 R11 2.80104 0.00013 0.00000 0.00082 0.00086 2.80190 R12 2.53502 0.00063 0.00000 0.00041 0.00061 2.53562 R13 2.08085 0.00004 0.00000 -0.00003 -0.00003 2.08083 R14 2.87310 0.00028 0.00000 0.00082 0.00064 2.87374 R15 2.12134 0.00205 0.00000 -0.00048 -0.00048 2.12086 R16 2.12714 0.00001 0.00000 0.00121 0.00121 2.12835 R17 2.80066 -0.00023 0.00000 0.00094 0.00075 2.80141 R18 2.12707 -0.00046 0.00000 0.00106 0.00106 2.12813 R19 2.12785 -0.00004 0.00000 -0.00092 -0.00092 2.12692 R20 2.53749 -0.00104 0.00000 -0.00133 -0.00134 2.53614 R21 2.08103 -0.00005 0.00000 0.00028 0.00028 2.08130 R22 2.73579 0.00036 0.00000 0.00061 0.00079 2.73658 R23 2.07891 -0.00014 0.00000 0.00010 0.00010 2.07900 R24 2.07866 0.00007 0.00000 -0.00018 -0.00018 2.07848 A1 1.87864 0.00295 0.00000 -0.00497 -0.00720 1.87144 A2 2.06532 -0.00365 0.00000 0.01145 0.01419 2.07951 A3 3.03172 0.00199 0.00000 0.07107 0.06783 3.09955 A4 2.33920 0.00070 0.00000 -0.00647 -0.00697 2.33223 A5 1.15733 -0.00104 0.00000 0.07926 0.07548 1.23281 A6 1.18209 0.00173 0.00000 -0.08567 -0.08251 1.09957 A7 1.88274 -0.00196 0.00000 -0.00059 -0.00043 1.88231 A8 1.88838 0.00039 0.00000 -0.00005 -0.00050 1.88789 A9 2.04239 -0.00042 0.00000 0.00219 0.00237 2.04477 A10 2.35237 0.00002 0.00000 -0.00227 -0.00213 2.35023 A11 1.88146 0.00031 0.00000 -0.00199 -0.00266 1.87880 A12 2.12155 0.00019 0.00000 -0.00416 -0.00419 2.11736 A13 2.28001 -0.00050 0.00000 0.00558 0.00567 2.28568 A14 1.89032 -0.00162 0.00000 0.00283 0.00345 1.89377 A15 2.12153 0.00068 0.00000 -0.00141 -0.00172 2.11981 A16 2.27134 0.00094 0.00000 -0.00142 -0.00173 2.26961 A17 2.15487 -0.00049 0.00000 -0.00018 -0.00045 2.15442 A18 2.01113 0.00017 0.00000 0.00418 0.00430 2.01544 A19 2.11718 0.00031 0.00000 -0.00400 -0.00388 2.11330 A20 2.02327 0.00000 0.00000 0.00058 0.00000 2.02326 A21 1.86923 0.00151 0.00000 -0.00329 -0.00308 1.86614 A22 1.89061 -0.00045 0.00000 -0.00232 -0.00220 1.88840 A23 1.92018 -0.00167 0.00000 0.01205 0.01220 1.93239 A24 1.90180 0.00026 0.00000 -0.00609 -0.00593 1.89588 A25 1.85092 0.00041 0.00000 -0.00115 -0.00123 1.84969 A26 2.02228 0.00029 0.00000 -0.00243 -0.00338 2.01891 A27 1.90524 -0.00011 0.00000 0.00130 0.00155 1.90679 A28 1.89954 0.00005 0.00000 0.00167 0.00194 1.90148 A29 1.89218 -0.00027 0.00000 -0.00321 -0.00294 1.88924 A30 1.87855 0.00008 0.00000 0.00484 0.00517 1.88372 A31 1.85930 -0.00006 0.00000 -0.00220 -0.00231 1.85699 A32 2.15533 -0.00017 0.00000 0.00267 0.00196 2.15729 A33 2.01085 0.00002 0.00000 -0.00353 -0.00317 2.00768 A34 2.11698 0.00015 0.00000 0.00083 0.00118 2.11816 A35 2.10465 0.00037 0.00000 -0.00115 -0.00153 2.10312 A36 2.12761 -0.00024 0.00000 0.00053 0.00065 2.12826 A37 2.05088 -0.00013 0.00000 0.00078 0.00091 2.05178 A38 2.10582 0.00001 0.00000 -0.00003 -0.00020 2.10562 A39 2.12721 -0.00002 0.00000 0.00013 0.00012 2.12733 A40 2.05011 0.00002 0.00000 -0.00028 -0.00029 2.04983 A41 2.75716 -0.00009 0.00000 0.02813 0.02813 2.78530 D1 0.07279 -0.00066 0.00000 0.05961 0.06326 0.13605 D2 -3.06232 -0.00044 0.00000 0.05829 0.05739 -3.00494 D3 -0.20078 -0.00043 0.00000 -0.13812 -0.13766 -0.33844 D4 -0.07545 0.00092 0.00000 -0.04985 -0.05418 -0.12963 D5 3.06458 0.00042 0.00000 -0.04869 -0.05322 3.01136 D6 3.05821 0.00064 0.00000 -0.04813 -0.04698 3.01123 D7 -0.08494 0.00013 0.00000 -0.04698 -0.04602 -0.13096 D8 3.03378 0.00152 0.00000 -0.05068 -0.04218 2.99160 D9 -0.10936 0.00101 0.00000 -0.04953 -0.04122 -0.15059 D10 0.30470 -0.00002 0.00000 0.24986 0.25122 0.55592 D11 0.01969 0.00037 0.00000 0.05313 0.05535 0.07504 D12 -3.10292 -0.00035 0.00000 0.05589 0.05231 -3.05061 D13 -0.04591 0.00026 0.00000 -0.04858 -0.05067 -0.09657 D14 3.10424 0.00034 0.00000 -0.03534 -0.03675 3.06750 D15 -0.00186 0.00042 0.00000 0.01725 0.01647 0.01461 D16 -3.12546 0.00003 0.00000 0.04728 0.04852 -3.07694 D17 3.12899 0.00032 0.00000 0.00066 -0.00091 3.12808 D18 0.00539 -0.00007 0.00000 0.03070 0.03114 0.03653 D19 0.04606 -0.00089 0.00000 0.01956 0.02274 0.06880 D20 -3.09380 -0.00032 0.00000 0.01828 0.02167 -3.07213 D21 -3.11574 -0.00044 0.00000 -0.01431 -0.01368 -3.12942 D22 0.02759 0.00013 0.00000 -0.01560 -0.01475 0.01284 D23 0.00267 -0.00001 0.00000 0.02674 0.02677 0.02944 D24 2.15315 -0.00101 0.00000 0.04030 0.04031 2.19346 D25 -2.14053 0.00000 0.00000 0.03620 0.03630 -2.10422 D26 -3.14049 0.00024 0.00000 0.01986 0.01985 -3.12065 D27 -0.99001 -0.00076 0.00000 0.03342 0.03339 -0.95662 D28 0.99950 0.00025 0.00000 0.02932 0.02938 1.02887 D29 0.01145 -0.00049 0.00000 0.01817 0.01818 0.02964 D30 -3.13996 0.00014 0.00000 -0.00368 -0.00370 3.13953 D31 -3.12848 -0.00075 0.00000 0.02545 0.02548 -3.10300 D32 0.00329 -0.00012 0.00000 0.00360 0.00360 0.00689 D33 -0.00926 0.00041 0.00000 -0.07380 -0.07370 -0.08296 D34 2.13215 0.00018 0.00000 -0.07877 -0.07880 2.05335 D35 -2.12822 0.00008 0.00000 -0.07976 -0.07963 -2.20785 D36 -2.13283 -0.00026 0.00000 -0.07943 -0.07938 -2.21220 D37 0.00859 -0.00049 0.00000 -0.08441 -0.08447 -0.07589 D38 2.03141 -0.00060 0.00000 -0.08540 -0.08531 1.94610 D39 2.12803 0.00003 0.00000 -0.08130 -0.08129 2.04674 D40 -2.01374 -0.00021 0.00000 -0.08627 -0.08638 -2.10013 D41 0.00908 -0.00031 0.00000 -0.08726 -0.08722 -0.07814 D42 2.43340 0.00015 0.00000 -0.27860 -0.27839 2.15501 D43 -1.63687 0.00008 0.00000 -0.27223 -0.27245 -1.90932 D44 0.41726 -0.00024 0.00000 -0.27386 -0.27386 0.14341 D45 0.00207 -0.00036 0.00000 0.08600 0.08599 0.08806 D46 3.13653 -0.00004 0.00000 0.08166 0.08163 -3.06502 D47 -2.14621 -0.00021 0.00000 0.08857 0.08866 -2.05754 D48 0.98825 0.00011 0.00000 0.08423 0.08431 1.07256 D49 2.13221 -0.00004 0.00000 0.09026 0.09020 2.22241 D50 -1.01652 0.00028 0.00000 0.08592 0.08584 -0.93067 D51 0.01206 -0.00012 0.00000 -0.04384 -0.04388 -0.03182 D52 -3.14019 0.00022 0.00000 -0.02601 -0.02606 3.11694 D53 -3.12197 -0.00046 0.00000 -0.03923 -0.03924 3.12197 D54 0.00896 -0.00011 0.00000 -0.02140 -0.02142 -0.01245 D55 -0.01917 0.00056 0.00000 -0.01149 -0.01153 -0.03070 D56 3.13182 -0.00004 0.00000 0.00942 0.00940 3.14123 D57 3.13262 0.00023 0.00000 -0.02855 -0.02859 3.10403 D58 0.00043 -0.00037 0.00000 -0.00764 -0.00766 -0.00723 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.742747 0.001800 NO RMS Displacement 0.201320 0.001200 NO Predicted change in Energy= 5.056215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.743704 -1.899019 0.212243 2 8 0 -6.019766 -2.496090 0.140286 3 6 0 -6.746797 -1.840355 -0.872636 4 6 0 -5.925411 -0.692277 -1.367670 5 6 0 -4.765026 -0.695563 -0.683817 6 1 0 -6.311988 0.000027 -2.116723 7 1 0 -3.932738 0.008365 -0.711093 8 8 0 -7.851676 -2.276011 -1.133516 9 8 0 -3.893234 -2.401607 0.923457 10 6 0 1.602957 1.785053 1.378519 11 6 0 1.099870 1.308080 0.067871 12 6 0 2.142723 0.722807 -0.871543 13 6 0 3.546776 0.803195 -0.402705 14 6 0 3.900383 1.260500 0.808487 15 6 0 2.897006 1.748886 1.731423 16 1 0 1.898599 -0.358524 -1.069921 17 1 0 0.292290 0.558462 0.281106 18 1 0 0.593371 2.170760 -0.449562 19 1 0 0.838670 2.188411 2.060902 20 1 0 4.299671 0.445557 -1.122618 21 1 0 4.950026 1.286954 1.136974 22 1 0 3.242559 2.111634 2.710582 23 1 0 2.077976 1.250342 -1.863667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410675 0.000000 3 C 2.278768 1.408749 0.000000 4 C 2.312743 2.352993 1.495934 0.000000 5 C 1.500561 2.344230 2.296437 1.346908 0.000000 6 H 3.389687 3.377882 2.263586 1.090783 2.220396 7 H 2.268993 3.369395 3.370874 2.211954 1.090395 8 O 3.407738 2.242075 1.215982 2.504703 3.496778 9 O 1.217259 2.268131 3.418154 3.507251 2.500787 10 C 7.430525 8.829910 9.377083 8.387792 7.138480 11 C 6.667360 8.072557 8.506903 7.444245 6.243127 12 C 7.447915 8.832402 9.251669 8.206302 7.054361 13 C 8.741406 10.134044 10.637991 9.637942 8.450524 14 C 9.222706 10.628631 11.216235 10.251596 9.007911 15 C 8.602068 10.003017 10.614458 9.664300 8.397348 16 H 6.938102 8.290615 8.773689 7.836784 6.683305 17 H 5.604034 7.013713 7.525570 6.553062 5.299066 18 H 6.744291 8.115479 8.375328 7.178748 6.081373 19 H 7.161531 8.524755 9.076118 8.112106 6.874023 20 H 9.437241 10.804582 11.283277 10.291113 9.146771 21 H 10.245680 11.646508 12.273316 11.334272 10.081066 22 H 9.279410 10.659653 11.324527 10.418529 9.139131 23 H 7.795075 9.144670 9.402721 8.250696 7.211467 6 7 8 9 10 6 H 0.000000 7 H 2.763458 0.000000 8 O 2.918507 4.555753 0.000000 9 O 4.567375 2.912263 4.462754 0.000000 10 C 8.834557 6.177946 10.592103 6.924112 0.000000 11 C 7.837034 5.255777 9.716956 6.278926 1.482700 12 C 8.576423 6.119428 10.437890 7.029706 2.546074 13 C 10.038833 7.527947 11.829637 8.208728 2.813403 14 C 10.697577 8.076803 12.425344 8.611894 2.424512 15 C 10.132735 7.459270 11.829702 7.999173 1.341794 16 H 8.284811 5.853875 9.937236 6.457018 3.267597 17 H 7.048257 4.374692 8.738397 5.166551 2.103970 18 H 7.428021 5.022949 9.568719 6.551439 2.123656 19 H 8.565833 5.933203 10.278983 6.689766 1.101126 20 H 10.667429 8.254274 12.452400 8.911591 3.914359 21 H 11.793036 9.162622 13.480854 9.584066 3.392538 22 H 10.911056 8.222925 12.534376 8.630337 2.137602 23 H 8.486390 6.244967 10.562493 7.533932 3.320140 11 12 13 14 15 11 C 0.000000 12 C 1.520718 0.000000 13 C 2.542380 1.482443 0.000000 14 C 2.897179 2.490177 1.342069 0.000000 15 C 2.488255 2.897795 2.423022 1.448136 0.000000 16 H 2.170278 1.126156 2.123972 3.186973 3.644931 17 H 1.122311 2.186254 3.334542 3.713397 3.210152 18 H 1.126275 2.162204 3.255001 3.653435 3.200220 19 H 2.194398 3.528142 3.914335 3.435643 2.130372 20 H 3.521354 2.189139 1.101377 2.133713 3.436814 21 H 3.995889 3.497621 2.138631 1.100161 2.186697 22 H 3.495817 3.996261 3.390739 2.185206 1.099884 23 H 2.165839 1.125520 2.119369 3.234451 3.720756 16 17 18 19 20 16 H 0.000000 17 H 2.290494 0.000000 18 H 2.913030 1.795559 0.000000 19 H 4.172815 2.474457 2.522482 0.000000 20 H 2.532680 4.247621 4.143186 5.015064 0.000000 21 H 4.109646 4.791421 4.720027 4.309236 2.497333 22 H 4.711700 4.125383 4.124100 2.491317 4.311232 23 H 1.802958 2.875312 2.247423 4.221148 2.476441 21 22 23 21 H 0.000000 22 H 2.464098 0.000000 23 H 4.153776 4.798107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.176666 -0.719002 -0.296498 2 8 0 -4.577737 -0.843101 -0.404226 3 6 0 -5.155566 0.342366 0.091109 4 6 0 -4.062388 1.194169 0.654322 5 6 0 -2.899900 0.537963 0.474945 6 1 0 -4.279930 2.140751 1.150774 7 1 0 -1.891047 0.797232 0.797370 8 8 0 -6.363709 0.449345 0.004172 9 8 0 -2.465743 -1.569870 -0.798822 10 6 0 4.114350 -0.613360 1.132703 11 6 0 3.342681 0.457384 0.457105 12 6 0 4.026700 1.124501 -0.725965 13 6 0 5.421789 0.696148 -0.986501 14 6 0 6.035877 -0.286346 -0.309189 15 6 0 5.355327 -0.971945 0.769654 16 1 0 3.421344 0.939727 -1.657432 17 1 0 2.362344 0.007552 0.146989 18 1 0 3.093783 1.246909 1.220778 19 1 0 3.603991 -1.105399 1.975265 20 1 0 5.932351 1.239335 -1.797246 21 1 0 7.065381 -0.597553 -0.540761 22 1 0 5.905503 -1.769310 1.290481 23 1 0 4.030564 2.238490 -0.565313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2648498 0.1343646 0.1322398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 378.7525273736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.025142 0.003139 0.000591 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.923788727695E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9980 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 -0.003042114 0.007132882 0.000073302 2 8 0.005425770 -0.007751501 0.001187073 3 6 -0.000130472 0.001379801 0.000714503 4 6 -0.003015357 0.001658132 0.002527792 5 6 0.005745848 0.000146818 -0.002290080 6 1 0.001010085 -0.000143022 -0.000294788 7 1 0.000887944 -0.000622340 -0.000902359 8 8 -0.000601966 -0.000952487 0.000131064 9 8 -0.006321639 -0.000843334 -0.001164107 10 6 0.000619332 0.000699737 -0.000013649 11 6 -0.000133440 0.003493168 0.001540401 12 6 -0.000258230 -0.000005939 0.000625694 13 6 0.000258083 -0.001520421 -0.000454351 14 6 -0.000712451 -0.000573962 -0.000079118 15 6 0.000857396 0.001681999 -0.000783776 16 1 0.000388853 0.000456989 0.000517214 17 1 -0.000072101 -0.003213357 -0.002137884 18 1 0.000176759 0.000418828 0.000518370 19 1 -0.000459862 -0.000713348 -0.000102071 20 1 0.000066167 -0.000214197 0.000249552 21 1 -0.000198160 0.000248026 -0.000170305 22 1 -0.000071734 -0.000534998 0.000338023 23 1 -0.000418712 -0.000227474 -0.000030500 ------------------------------------------------------------------- Cartesian Forces: Max 0.007751501 RMS 0.002076757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005496353 RMS 0.001226039 Search for a saddle point. Step number 80 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 77 78 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 --- -0.00019 0.00342 0.00625 0.00781 0.01243 Eigenvalues --- 0.01586 0.01733 0.02261 0.02809 0.03165 Eigenvalues --- 0.03331 0.03599 0.03933 0.04338 0.04612 Eigenvalues --- 0.05562 0.06405 0.07626 0.08042 0.09135 Eigenvalues --- 0.09680 0.09909 0.11103 0.11470 0.11834 Eigenvalues --- 0.12356 0.13124 0.13528 0.15541 0.16635 Eigenvalues --- 0.17897 0.18520 0.21734 0.21950 0.23651 Eigenvalues --- 0.29065 0.30217 0.32021 0.32889 0.34003 Eigenvalues --- 0.35062 0.35642 0.35893 0.36032 0.36469 Eigenvalues --- 0.36995 0.37383 0.38771 0.41823 0.44117 Eigenvalues --- 0.44677 0.46968 0.51926 0.54420 0.60224 Eigenvalues --- 0.71857 0.76064 0.79286 0.92968 1.18707 Eigenvalues --- 1.35629 3.44782 6.07069 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.46776 -0.45745 -0.45411 0.36194 0.19297 D3 D38 D36 D37 D41 1 -0.14286 -0.11634 -0.11377 -0.11067 -0.10131 RFO step: Lambda0=8.133861891D-05 Lambda=-1.96800300D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13264164 RMS(Int)= 0.00760080 Iteration 2 RMS(Cart)= 0.01075134 RMS(Int)= 0.00072999 Iteration 3 RMS(Cart)= 0.00016738 RMS(Int)= 0.00072633 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00072633 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66579 -0.00276 0.00000 -0.00584 -0.00598 2.65981 R2 2.83565 -0.00027 0.00000 -0.00435 -0.00438 2.83127 R3 2.30029 -0.00475 0.00000 -0.00162 -0.00162 2.29866 R4 10.59009 0.00004 0.00000 -0.13352 -0.13352 10.45657 R5 2.66215 0.00062 0.00000 -0.00027 -0.00030 2.66185 R6 2.82690 0.00194 0.00000 0.00403 0.00413 2.83104 R7 2.29787 0.00086 0.00000 0.00072 0.00072 2.29859 R8 2.54529 0.00114 0.00000 0.00360 0.00370 2.54899 R9 2.06128 -0.00025 0.00000 -0.00052 -0.00052 2.06076 R10 2.06055 0.00030 0.00000 -0.00018 -0.00018 2.06036 R11 2.80190 -0.00016 0.00000 -0.00123 -0.00117 2.80072 R12 2.53562 0.00038 0.00000 -0.00048 -0.00019 2.53543 R13 2.08083 -0.00001 0.00000 -0.00022 -0.00022 2.08061 R14 2.87374 -0.00044 0.00000 -0.00018 -0.00043 2.87331 R15 2.12086 0.00182 0.00000 0.00417 0.00417 2.12503 R16 2.12835 0.00000 0.00000 -0.00140 -0.00140 2.12695 R17 2.80141 -0.00051 0.00000 -0.00136 -0.00163 2.79978 R18 2.12813 -0.00061 0.00000 -0.00243 -0.00243 2.12570 R19 2.12692 -0.00006 0.00000 0.00104 0.00104 2.12796 R20 2.53614 -0.00023 0.00000 0.00078 0.00075 2.53690 R21 2.08130 -0.00005 0.00000 -0.00032 -0.00032 2.08098 R22 2.73658 0.00008 0.00000 -0.00061 -0.00035 2.73623 R23 2.07900 -0.00023 0.00000 -0.00031 -0.00031 2.07870 R24 2.07848 0.00010 0.00000 0.00023 0.00023 2.07871 A1 1.87144 0.00427 0.00000 0.01831 0.01663 1.88807 A2 2.07951 -0.00550 0.00000 -0.03605 -0.03454 2.04497 A3 3.09955 0.00243 0.00000 -0.04660 -0.04741 3.05213 A4 2.33223 0.00122 0.00000 0.01773 0.01790 2.35014 A5 1.23281 -0.00213 0.00000 -0.06216 -0.06329 1.16952 A6 1.09957 0.00333 0.00000 0.08006 0.08133 1.18090 A7 1.88231 -0.00208 0.00000 -0.00285 -0.00389 1.87842 A8 1.88789 0.00048 0.00000 0.00121 0.00067 1.88855 A9 2.04477 -0.00105 0.00000 -0.00375 -0.00363 2.04113 A10 2.35023 0.00058 0.00000 0.00315 0.00327 2.35350 A11 1.87880 0.00036 0.00000 0.00573 0.00490 1.88370 A12 2.11736 0.00063 0.00000 0.00430 0.00395 2.12130 A13 2.28568 -0.00095 0.00000 -0.00715 -0.00750 2.27818 A14 1.89377 -0.00278 0.00000 -0.00885 -0.00923 1.88453 A15 2.11981 0.00124 0.00000 0.00497 0.00516 2.12496 A16 2.26961 0.00155 0.00000 0.00389 0.00407 2.27369 A17 2.15442 -0.00036 0.00000 0.00007 -0.00028 2.15414 A18 2.01544 -0.00037 0.00000 -0.00478 -0.00461 2.01082 A19 2.11330 0.00073 0.00000 0.00474 0.00491 2.11821 A20 2.02326 -0.00002 0.00000 0.00024 -0.00052 2.02275 A21 1.86614 0.00226 0.00000 0.01191 0.01221 1.87835 A22 1.88840 -0.00062 0.00000 0.00043 0.00058 1.88899 A23 1.93239 -0.00297 0.00000 -0.01971 -0.01950 1.91288 A24 1.89588 0.00092 0.00000 0.01037 0.01059 1.90647 A25 1.84969 0.00051 0.00000 -0.00341 -0.00351 1.84617 A26 2.01891 0.00074 0.00000 0.00617 0.00486 2.02376 A27 1.90679 -0.00047 0.00000 -0.00359 -0.00323 1.90356 A28 1.90148 -0.00008 0.00000 -0.00246 -0.00209 1.89939 A29 1.88924 -0.00029 0.00000 0.00310 0.00347 1.89271 A30 1.88372 -0.00008 0.00000 -0.00662 -0.00616 1.87756 A31 1.85699 0.00014 0.00000 0.00329 0.00313 1.86011 A32 2.15729 -0.00071 0.00000 -0.00202 -0.00301 2.15428 A33 2.00768 0.00053 0.00000 0.00354 0.00402 2.01169 A34 2.11816 0.00019 0.00000 -0.00143 -0.00095 2.11721 A35 2.10312 0.00047 0.00000 0.00214 0.00163 2.10475 A36 2.12826 -0.00023 0.00000 -0.00085 -0.00068 2.12759 A37 2.05178 -0.00024 0.00000 -0.00117 -0.00100 2.05079 A38 2.10562 -0.00006 0.00000 0.00114 0.00088 2.10650 A39 2.12733 0.00000 0.00000 -0.00058 -0.00064 2.12669 A40 2.04983 0.00009 0.00000 0.00022 0.00016 2.04999 A41 2.78530 -0.00011 0.00000 -0.03618 -0.03618 2.74912 D1 0.13605 -0.00137 0.00000 -0.08787 -0.08654 0.04951 D2 -3.00494 -0.00076 0.00000 -0.08301 -0.08365 -3.08858 D3 -0.33844 -0.00055 0.00000 0.04220 0.04233 -0.29611 D4 -0.12963 0.00155 0.00000 0.07981 0.07804 -0.05159 D5 3.01136 0.00075 0.00000 0.07988 0.07806 3.08943 D6 3.01123 0.00082 0.00000 0.07392 0.07440 3.08563 D7 -0.13096 0.00002 0.00000 0.07399 0.07442 -0.05654 D8 2.99160 0.00275 0.00000 0.06197 0.06552 3.05712 D9 -0.15059 0.00194 0.00000 0.06203 0.06554 -0.08505 D10 0.55592 -0.00023 0.00000 -0.22298 -0.22204 0.33388 D11 0.07504 0.00091 0.00000 -0.09929 -0.09835 -0.02331 D12 -3.05061 -0.00070 0.00000 -0.09049 -0.09237 3.14020 D13 -0.09657 0.00098 0.00000 0.06714 0.06585 -0.03073 D14 3.06750 0.00046 0.00000 0.04435 0.04352 3.11101 D15 0.01461 0.00020 0.00000 -0.01614 -0.01639 -0.00178 D16 -3.07694 -0.00068 0.00000 -0.06933 -0.06884 3.13741 D17 3.12808 0.00082 0.00000 0.01224 0.01154 3.13962 D18 0.03653 -0.00006 0.00000 -0.04095 -0.04091 -0.00437 D19 0.06880 -0.00129 0.00000 -0.03876 -0.03717 0.03163 D20 -3.07213 -0.00039 0.00000 -0.03884 -0.03720 -3.10932 D21 -3.12942 -0.00023 0.00000 0.02194 0.02215 -3.10727 D22 0.01284 0.00067 0.00000 0.02186 0.02212 0.03497 D23 0.02944 0.00054 0.00000 -0.03092 -0.03084 -0.00140 D24 2.19346 -0.00158 0.00000 -0.04716 -0.04714 2.14633 D25 -2.10422 -0.00016 0.00000 -0.04502 -0.04486 -2.14908 D26 -3.12065 0.00087 0.00000 -0.02800 -0.02798 3.13456 D27 -0.95662 -0.00125 0.00000 -0.04425 -0.04428 -1.00090 D28 1.02887 0.00016 0.00000 -0.04211 -0.04200 0.98687 D29 0.02964 -0.00090 0.00000 -0.01986 -0.01982 0.00982 D30 3.13953 0.00017 0.00000 0.00975 0.00971 -3.13395 D31 -3.10300 -0.00124 0.00000 -0.02288 -0.02280 -3.12580 D32 0.00689 -0.00017 0.00000 0.00672 0.00673 0.01362 D33 -0.08296 0.00016 0.00000 0.08520 0.08533 0.00236 D34 2.05335 -0.00005 0.00000 0.09089 0.09085 2.14420 D35 -2.20785 -0.00018 0.00000 0.09147 0.09165 -2.11620 D36 -2.21220 -0.00045 0.00000 0.08499 0.08507 -2.12713 D37 -0.07589 -0.00067 0.00000 0.09069 0.09059 0.01471 D38 1.94610 -0.00079 0.00000 0.09127 0.09139 2.03749 D39 2.04674 0.00006 0.00000 0.09407 0.09411 2.14085 D40 -2.10013 -0.00016 0.00000 0.09976 0.09963 -2.00050 D41 -0.07814 -0.00029 0.00000 0.10034 0.10042 0.02229 D42 2.15501 0.00033 0.00000 0.20954 0.20986 2.36488 D43 -1.90932 -0.00009 0.00000 0.20508 0.20470 -1.70462 D44 0.14341 -0.00025 0.00000 0.20518 0.20524 0.34865 D45 0.08806 -0.00064 0.00000 -0.10122 -0.10120 -0.01314 D46 -3.06502 -0.00036 0.00000 -0.09227 -0.09229 3.12587 D47 -2.05754 -0.00032 0.00000 -0.10328 -0.10313 -2.16067 D48 1.07256 -0.00004 0.00000 -0.09433 -0.09422 0.97833 D49 2.22241 -0.00030 0.00000 -0.10531 -0.10538 2.11703 D50 -0.93067 -0.00002 0.00000 -0.09635 -0.09647 -1.02714 D51 -0.03182 0.00037 0.00000 0.05399 0.05389 0.02207 D52 3.11694 0.00035 0.00000 0.03413 0.03404 -3.13220 D53 3.12197 0.00008 0.00000 0.04445 0.04443 -3.11678 D54 -0.01245 0.00005 0.00000 0.02460 0.02458 0.01213 D55 -0.03070 0.00044 0.00000 0.01052 0.01045 -0.02025 D56 3.14123 -0.00059 0.00000 -0.01779 -0.01780 3.12343 D57 3.10403 0.00047 0.00000 0.02953 0.02945 3.13348 D58 -0.00723 -0.00056 0.00000 0.00122 0.00120 -0.00603 Item Value Threshold Converged? Maximum Force 0.005496 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.484434 0.001800 NO RMS Displacement 0.139777 0.001200 NO Predicted change in Energy=-1.065549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.696960 -1.912276 0.250167 2 8 0 -5.965365 -2.501767 0.092910 3 6 0 -6.637346 -1.801845 -0.928203 4 6 0 -5.747702 -0.692085 -1.398662 5 6 0 -4.606881 -0.741740 -0.680676 6 1 0 -6.055637 -0.012170 -2.193706 7 1 0 -3.730155 -0.094039 -0.704839 8 8 0 -7.748340 -2.196166 -1.227774 9 8 0 -3.943301 -2.422986 1.056889 10 6 0 1.618855 1.854528 1.416669 11 6 0 1.015675 1.364618 0.154639 12 6 0 1.979816 0.748882 -0.846955 13 6 0 3.403276 0.711093 -0.437796 14 6 0 3.849816 1.196088 0.731648 15 6 0 2.929972 1.773025 1.689555 16 1 0 1.648166 -0.300690 -1.078781 17 1 0 0.222668 0.614570 0.425034 18 1 0 0.472756 2.221964 -0.332208 19 1 0 0.911785 2.304404 2.130733 20 1 0 4.089130 0.248922 -1.164886 21 1 0 4.914451 1.162679 1.006299 22 1 0 3.349233 2.138863 2.638446 23 1 0 1.918625 1.325714 -1.812125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407509 0.000000 3 C 2.272851 1.408588 0.000000 4 C 2.304682 2.355230 1.498121 0.000000 5 C 1.498244 2.354062 2.303885 1.348867 0.000000 6 H 3.380668 3.381546 2.267778 1.090506 2.218203 7 H 2.269964 3.380788 3.379092 2.215750 1.090298 8 O 3.402327 2.239776 1.216363 2.508788 3.504774 9 O 1.216399 2.241474 3.403570 3.504513 2.507201 10 C 7.445740 8.845905 9.329113 8.287188 7.063940 11 C 6.586452 7.980455 8.352710 7.237819 6.061982 12 C 7.270817 8.635738 8.987119 7.880057 6.755308 13 C 8.542200 9.918445 10.361923 9.307662 8.144466 14 C 9.107202 10.508087 11.032828 10.010783 8.790083 15 C 8.592053 9.997507 10.543526 9.534982 8.291332 16 H 6.680114 8.011458 8.421749 7.413121 6.283201 17 H 5.533377 6.936398 7.397980 6.377972 5.136800 18 H 6.645077 7.996484 8.191447 6.951482 5.891322 19 H 7.264636 8.634072 9.121829 8.110755 6.902079 20 H 9.157976 10.499581 10.923322 9.884503 8.765641 21 H 10.119600 11.516633 12.082000 11.086275 9.855377 22 H 9.319700 10.713400 11.312910 10.347305 9.089235 23 H 7.648764 8.968616 9.152464 7.938201 6.938067 6 7 8 9 10 6 H 0.000000 7 H 2.762480 0.000000 8 O 2.927132 4.564890 0.000000 9 O 4.565125 2.927988 4.444036 0.000000 10 C 8.684307 6.075328 10.542559 7.025962 0.000000 11 C 7.577184 5.038777 9.560241 6.304874 1.482079 12 C 8.182998 5.773602 10.171301 6.983458 2.544944 13 C 9.647661 7.183688 11.551397 8.125806 2.816139 14 C 10.398826 7.822012 12.241893 8.598613 2.424868 15 C 9.950267 7.319586 11.759747 8.077664 1.341692 16 H 7.789408 5.395263 9.586937 6.350569 3.297438 17 H 6.831377 4.171755 8.612142 5.194351 2.114278 18 H 7.146779 4.813229 9.375944 6.557950 2.122998 19 H 8.521283 5.944796 10.321457 6.860993 1.101011 20 H 10.200144 7.840311 12.087519 8.751875 3.917225 21 H 11.487521 8.901491 13.289816 9.556114 3.392346 22 H 10.790191 8.141322 12.525824 8.746018 2.137240 23 H 8.094714 5.928785 10.305112 7.526365 3.285516 11 12 13 14 15 11 C 0.000000 12 C 1.520490 0.000000 13 C 2.545332 1.481579 0.000000 14 C 2.897188 2.487746 1.342467 0.000000 15 C 2.487428 2.895781 2.424322 1.447948 0.000000 16 H 2.166707 1.124872 2.124848 3.219513 3.688768 17 H 1.124520 2.173377 3.296978 3.686242 3.204766 18 H 1.125532 2.169370 3.298761 3.686292 3.213562 19 H 2.190648 3.525190 3.917079 3.437707 2.133092 20 H 3.525911 2.190946 1.101207 2.133363 3.437204 21 H 3.995818 3.495405 2.138455 1.099998 2.185753 22 H 3.494889 3.994417 3.391859 2.185242 1.100005 23 H 2.164484 1.126069 2.114409 3.196417 3.672148 16 17 18 19 20 16 H 0.000000 17 H 2.265217 0.000000 18 H 2.881448 1.794345 0.000000 19 H 4.198780 2.497965 2.503122 0.000000 20 H 2.503556 4.196555 4.202905 5.018130 0.000000 21 H 4.142177 4.759319 4.758397 4.311522 2.496027 22 H 4.760549 4.122871 4.135917 2.495261 4.310992 23 H 1.804475 2.896011 2.254763 4.185414 2.507886 21 22 23 21 H 0.000000 22 H 2.463076 0.000000 23 H 4.116438 4.745043 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.146428 -0.773895 -0.283795 2 8 0 -4.547892 -0.819821 -0.405748 3 6 0 -5.060164 0.389611 0.103147 4 6 0 -3.911510 1.210282 0.604604 5 6 0 -2.778405 0.508014 0.398850 6 1 0 -4.063930 2.197002 1.043186 7 1 0 -1.744850 0.748597 0.649121 8 8 0 -6.265512 0.543771 0.049221 9 8 0 -2.519127 -1.717022 -0.727227 10 6 0 4.152487 -0.611796 1.178606 11 6 0 3.280992 0.404033 0.542095 12 6 0 3.864334 1.114364 -0.669116 13 6 0 5.230766 0.702206 -1.066690 14 6 0 5.943455 -0.226939 -0.410199 15 6 0 5.383683 -0.910510 0.736945 16 1 0 3.178014 0.966032 -1.547922 17 1 0 2.319776 -0.103961 0.254784 18 1 0 3.002810 1.167261 1.321146 19 1 0 3.721790 -1.114158 2.058582 20 1 0 5.636025 1.212674 -1.954296 21 1 0 6.960151 -0.507647 -0.722495 22 1 0 6.006037 -1.674792 1.225372 23 1 0 3.889168 2.221342 -0.464138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884831 0.1386055 0.1361129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 379.9050696194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007044 -0.002591 -0.000228 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.934571667531E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9979 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 -0.000112625 0.002592772 0.001038962 2 8 -0.000082779 -0.002434043 -0.000282362 3 6 0.000382502 0.000317683 -0.000655582 4 6 -0.000546380 -0.000199841 0.000529442 5 6 0.000325680 -0.000710446 -0.001037716 6 1 -0.000103054 0.000514356 0.000553019 7 1 0.000390052 -0.000473015 -0.000393241 8 8 -0.000301625 0.000335551 -0.000106442 9 8 0.000001553 0.000056987 0.000336264 10 6 -0.000162962 0.000876445 -0.000456552 11 6 -0.000747584 0.000814416 0.001370939 12 6 -0.000106003 0.000852638 -0.000594296 13 6 0.000552396 -0.000459305 0.000775777 14 6 -0.000650611 -0.001501363 0.000049114 15 6 0.000523907 0.000900349 -0.000319068 16 1 0.000267833 -0.000100374 0.000056884 17 1 0.000080313 -0.001516531 -0.000374379 18 1 0.000758860 0.000411733 -0.000266763 19 1 -0.000109849 -0.000470803 0.000316405 20 1 -0.000021848 0.000486777 -0.000270484 21 1 -0.000049539 0.000023103 -0.000042028 22 1 0.000036985 0.000108262 0.000001960 23 1 -0.000325221 -0.000425354 -0.000229854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592772 RMS 0.000689283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198944 RMS 0.000342392 Search for a saddle point. Step number 81 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 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 --- -0.00081 0.00025 0.00544 0.00775 0.01229 Eigenvalues --- 0.01618 0.01642 0.02259 0.02836 0.03254 Eigenvalues --- 0.03336 0.03579 0.03962 0.04311 0.04651 Eigenvalues --- 0.05545 0.06368 0.07383 0.08051 0.09250 Eigenvalues --- 0.09683 0.10124 0.11157 0.11508 0.11964 Eigenvalues --- 0.12373 0.13145 0.13467 0.15560 0.16577 Eigenvalues --- 0.18187 0.18753 0.21829 0.22091 0.24444 Eigenvalues --- 0.29137 0.30239 0.32029 0.32878 0.34015 Eigenvalues --- 0.35068 0.35637 0.35791 0.35986 0.36515 Eigenvalues --- 0.36995 0.37385 0.38823 0.41936 0.44177 Eigenvalues --- 0.44785 0.47026 0.52018 0.54414 0.60511 Eigenvalues --- 0.72061 0.76103 0.79306 0.92757 1.18700 Eigenvalues --- 1.35841 3.45116 6.07524 Eigenvectors required to have negative eigenvalues: D3 A6 A5 D10 A3 1 -0.49242 -0.26326 0.25767 0.24985 0.23585 D11 D6 D38 D2 D35 1 -0.16109 0.15498 0.14840 -0.14316 0.14212 RFO step: Lambda0=1.543568880D-04 Lambda=-2.52489702D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18233484 RMS(Int)= 0.01565749 Iteration 2 RMS(Cart)= 0.02760576 RMS(Int)= 0.00109369 Iteration 3 RMS(Cart)= 0.00088494 RMS(Int)= 0.00107080 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00107080 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00107080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65981 0.00120 0.00000 -0.00533 -0.00511 2.65470 R2 2.83127 -0.00030 0.00000 -0.00239 -0.00213 2.82914 R3 2.29866 0.00020 0.00000 -0.00126 -0.00126 2.29741 R4 10.45657 0.00004 0.00000 0.15557 0.15557 10.61214 R5 2.66185 0.00087 0.00000 0.00211 0.00205 2.66389 R6 2.83104 -0.00030 0.00000 0.00184 0.00154 2.83258 R7 2.29859 0.00019 0.00000 0.00045 0.00045 2.29904 R8 2.54899 -0.00024 0.00000 0.00311 0.00300 2.55199 R9 2.06076 -0.00005 0.00000 -0.00010 -0.00010 2.06066 R10 2.06036 0.00004 0.00000 -0.00041 -0.00041 2.05996 R11 2.80072 -0.00003 0.00000 -0.00022 -0.00025 2.80048 R12 2.53543 0.00032 0.00000 0.00037 0.00043 2.53586 R13 2.08061 0.00008 0.00000 -0.00009 -0.00009 2.08052 R14 2.87331 0.00030 0.00000 -0.00268 -0.00278 2.87053 R15 2.12503 0.00089 0.00000 0.00093 0.00093 2.12597 R16 2.12695 0.00006 0.00000 0.00204 0.00204 2.12899 R17 2.79978 0.00014 0.00000 0.00019 0.00014 2.79992 R18 2.12570 0.00000 0.00000 -0.00251 -0.00251 2.12319 R19 2.12796 0.00000 0.00000 -0.00011 -0.00011 2.12785 R20 2.53690 -0.00053 0.00000 0.00173 0.00177 2.53866 R21 2.08098 -0.00004 0.00000 0.00008 0.00008 2.08106 R22 2.73623 0.00011 0.00000 -0.00216 -0.00207 2.73416 R23 2.07870 -0.00006 0.00000 -0.00025 -0.00025 2.07844 R24 2.07871 0.00005 0.00000 0.00024 0.00024 2.07895 A1 1.88807 0.00017 0.00000 0.00671 0.00579 1.89386 A2 2.04497 -0.00007 0.00000 -0.01094 -0.00996 2.03501 A3 3.05213 -0.00004 0.00000 -0.09228 -0.09279 2.95934 A4 2.35014 -0.00011 0.00000 0.00411 0.00361 2.35374 A5 1.16952 -0.00023 0.00000 -0.09665 -0.09854 1.07099 A6 1.18090 0.00011 0.00000 0.10046 0.10188 1.28279 A7 1.87842 -0.00067 0.00000 -0.00232 -0.00180 1.87662 A8 1.88855 0.00014 0.00000 -0.00052 -0.00075 1.88780 A9 2.04113 0.00031 0.00000 -0.00137 -0.00142 2.03971 A10 2.35350 -0.00046 0.00000 0.00190 0.00188 2.35538 A11 1.88370 0.00029 0.00000 0.00102 0.00088 1.88458 A12 2.12130 0.00006 0.00000 0.00235 0.00241 2.12371 A13 2.27818 -0.00035 0.00000 -0.00335 -0.00329 2.27489 A14 1.88453 0.00011 0.00000 -0.00402 -0.00364 1.88090 A15 2.12496 -0.00020 0.00000 0.00167 0.00144 2.12640 A16 2.27369 0.00010 0.00000 0.00236 0.00216 2.27585 A17 2.15414 -0.00030 0.00000 -0.00004 -0.00026 2.15388 A18 2.01082 0.00019 0.00000 -0.00404 -0.00394 2.00688 A19 2.11821 0.00011 0.00000 0.00411 0.00421 2.12242 A20 2.02275 0.00024 0.00000 0.00121 0.00084 2.02359 A21 1.87835 0.00062 0.00000 -0.00057 -0.00052 1.87783 A22 1.88899 -0.00022 0.00000 -0.00335 -0.00326 1.88572 A23 1.91288 -0.00095 0.00000 0.01385 0.01395 1.92683 A24 1.90647 -0.00023 0.00000 -0.00495 -0.00485 1.90161 A25 1.84617 0.00061 0.00000 -0.00712 -0.00715 1.83902 A26 2.02376 -0.00015 0.00000 -0.00042 -0.00085 2.02291 A27 1.90356 0.00018 0.00000 0.00017 0.00027 1.90383 A28 1.89939 0.00008 0.00000 -0.00016 -0.00004 1.89935 A29 1.89271 -0.00026 0.00000 -0.00016 -0.00002 1.89270 A30 1.87756 0.00032 0.00000 0.00656 0.00668 1.88425 A31 1.86011 -0.00017 0.00000 -0.00655 -0.00660 1.85351 A32 2.15428 -0.00006 0.00000 -0.00065 -0.00091 2.15337 A33 2.01169 -0.00007 0.00000 -0.00028 -0.00016 2.01153 A34 2.11721 0.00014 0.00000 0.00094 0.00107 2.11828 A35 2.10475 0.00032 0.00000 0.00103 0.00092 2.10567 A36 2.12759 -0.00018 0.00000 -0.00086 -0.00081 2.12678 A37 2.05079 -0.00014 0.00000 -0.00013 -0.00008 2.05070 A38 2.10650 -0.00005 0.00000 -0.00108 -0.00116 2.10534 A39 2.12669 0.00003 0.00000 -0.00042 -0.00038 2.12632 A40 2.04999 0.00002 0.00000 0.00150 0.00154 2.05153 A41 2.74912 -0.00009 0.00000 -0.04719 -0.04719 2.70193 D1 0.04951 -0.00062 0.00000 -0.00898 -0.00604 0.04347 D2 -3.08858 -0.00025 0.00000 0.02188 0.02134 -3.06724 D3 -0.29611 -0.00026 0.00000 0.10273 0.10193 -0.19418 D4 -0.05159 0.00084 0.00000 0.01898 0.01568 -0.03590 D5 3.08943 0.00041 0.00000 0.02789 0.02455 3.11398 D6 3.08563 0.00038 0.00000 -0.01966 -0.01890 3.06673 D7 -0.05654 -0.00004 0.00000 -0.01075 -0.01003 -0.06658 D8 3.05712 0.00085 0.00000 -0.00601 -0.00007 3.05705 D9 -0.08505 0.00042 0.00000 0.00290 0.00880 -0.07625 D10 0.33388 -0.00012 0.00000 -0.07604 -0.07409 0.25979 D11 -0.02331 0.00023 0.00000 0.02526 0.02592 0.00261 D12 3.14020 -0.00013 0.00000 0.01377 0.01115 -3.13183 D13 -0.03073 0.00020 0.00000 -0.00292 -0.00459 -0.03531 D14 3.11101 0.00048 0.00000 -0.02601 -0.02704 3.08398 D15 -0.00178 0.00036 0.00000 0.01524 0.01480 0.01302 D16 3.13741 0.00033 0.00000 0.01889 0.01995 -3.12583 D17 3.13962 0.00000 0.00000 0.04426 0.04310 -3.10046 D18 -0.00437 -0.00003 0.00000 0.04792 0.04826 0.04388 D19 0.03163 -0.00070 0.00000 -0.02043 -0.01817 0.01346 D20 -3.10932 -0.00022 0.00000 -0.03035 -0.02805 -3.13738 D21 -3.10727 -0.00068 0.00000 -0.02454 -0.02393 -3.13120 D22 0.03497 -0.00020 0.00000 -0.03446 -0.03382 0.00115 D23 -0.00140 -0.00013 0.00000 0.03726 0.03725 0.03585 D24 2.14633 -0.00072 0.00000 0.05581 0.05578 2.20210 D25 -2.14908 0.00018 0.00000 0.04559 0.04562 -2.10346 D26 3.13456 0.00014 0.00000 0.04355 0.04354 -3.10509 D27 -1.00090 -0.00045 0.00000 0.06210 0.06207 -0.93884 D28 0.98687 0.00046 0.00000 0.05189 0.05191 1.03878 D29 0.00982 -0.00033 0.00000 0.00153 0.00155 0.01137 D30 -3.13395 0.00005 0.00000 0.00280 0.00282 -3.13113 D31 -3.12580 -0.00063 0.00000 -0.00511 -0.00512 -3.13091 D32 0.01362 -0.00024 0.00000 -0.00384 -0.00385 0.00977 D33 0.00236 0.00037 0.00000 -0.05826 -0.05824 -0.05588 D34 2.14420 0.00005 0.00000 -0.05865 -0.05867 2.08554 D35 -2.11620 0.00000 0.00000 -0.06644 -0.06639 -2.18259 D36 -2.12713 0.00013 0.00000 -0.06939 -0.06940 -2.19653 D37 0.01471 -0.00018 0.00000 -0.06978 -0.06982 -0.05511 D38 2.03749 -0.00024 0.00000 -0.07758 -0.07755 1.95994 D39 2.14085 0.00006 0.00000 -0.06578 -0.06581 2.07504 D40 -2.00050 -0.00025 0.00000 -0.06617 -0.06623 -2.06673 D41 0.02229 -0.00031 0.00000 -0.07397 -0.07396 -0.05167 D42 2.36488 0.00007 0.00000 -0.22474 -0.22462 2.14026 D43 -1.70462 0.00016 0.00000 -0.21443 -0.21453 -1.91915 D44 0.34865 -0.00025 0.00000 -0.21717 -0.21719 0.13146 D45 -0.01314 -0.00016 0.00000 0.04710 0.04707 0.03393 D46 3.12587 0.00003 0.00000 0.05327 0.05325 -3.10407 D47 -2.16067 -0.00008 0.00000 0.04731 0.04733 -2.11334 D48 0.97833 0.00011 0.00000 0.05348 0.05351 1.03184 D49 2.11703 0.00008 0.00000 0.05167 0.05162 2.16865 D50 -1.02714 0.00027 0.00000 0.05783 0.05780 -0.96935 D51 0.02207 -0.00029 0.00000 -0.00871 -0.00872 0.01336 D52 -3.13220 0.00011 0.00000 -0.00556 -0.00555 -3.13775 D53 -3.11678 -0.00049 0.00000 -0.01524 -0.01526 -3.13204 D54 0.01213 -0.00009 0.00000 -0.01209 -0.01209 0.00004 D55 -0.02025 0.00055 0.00000 -0.01772 -0.01770 -0.03795 D56 3.12343 0.00019 0.00000 -0.01893 -0.01892 3.10451 D57 3.13348 0.00017 0.00000 -0.02073 -0.02073 3.11275 D58 -0.00603 -0.00020 0.00000 -0.02194 -0.02194 -0.02797 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.651653 0.001800 NO RMS Displacement 0.195973 0.001200 NO Predicted change in Energy=-5.222063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.769477 -2.053232 0.224299 2 8 0 -6.076537 -2.514856 -0.003682 3 6 0 -6.682266 -1.636416 -0.924884 4 6 0 -5.704034 -0.546342 -1.243648 5 6 0 -4.570135 -0.788236 -0.551202 6 1 0 -5.953834 0.265244 -1.927766 7 1 0 -3.634796 -0.229913 -0.510032 8 8 0 -7.807964 -1.915615 -1.292266 9 8 0 -4.066267 -2.740841 0.938932 10 6 0 1.524650 1.790626 1.338450 11 6 0 1.029569 1.200008 0.072656 12 6 0 2.090005 0.633666 -0.855867 13 6 0 3.494392 0.807007 -0.416617 14 6 0 3.839308 1.388606 0.744205 15 6 0 2.825860 1.873747 1.655768 16 1 0 1.897761 -0.462877 -1.007488 17 1 0 0.277368 0.406917 0.338840 18 1 0 0.446650 1.991808 -0.477359 19 1 0 0.740684 2.163660 2.015473 20 1 0 4.255577 0.425548 -1.115072 21 1 0 4.890831 1.507519 1.043971 22 1 0 3.164235 2.308952 2.607814 23 1 0 1.980955 1.114606 -1.868146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404806 0.000000 3 C 2.270048 1.409672 0.000000 4 C 2.301952 2.356124 1.498936 0.000000 5 C 1.497116 2.355896 2.306544 1.350453 0.000000 6 H 3.377783 3.383210 2.269954 1.090454 2.217966 7 H 2.269633 3.382226 3.381926 2.218122 1.090082 8 O 3.398722 2.239950 1.216601 2.510735 3.507663 9 O 1.215735 2.231766 3.396618 3.501681 2.507400 10 C 7.458727 8.838357 9.177187 8.023873 6.882421 11 C 6.650977 8.018901 8.277244 7.079817 5.974863 12 C 7.445715 8.793851 9.061499 7.892392 6.817044 13 C 8.768311 10.139427 10.478216 9.334162 8.221892 14 C 9.285888 10.682712 11.074300 9.938358 8.782679 15 C 8.669453 10.063115 10.458751 9.328588 8.164411 16 H 6.964093 8.295040 8.660305 7.605921 6.492129 17 H 5.615700 7.001870 7.362656 6.260203 5.071375 18 H 6.637970 7.942692 8.011599 6.697785 5.736046 19 H 7.166056 8.511169 8.842311 7.713649 6.595931 20 H 9.454621 10.799710 11.132128 10.007745 8.926612 21 H 10.328231 11.728608 12.153077 11.031896 9.865341 22 H 9.362349 10.746205 11.180316 10.081303 8.910243 23 H 7.744795 9.031744 9.138339 7.887192 6.947800 6 7 8 9 10 6 H 0.000000 7 H 2.762805 0.000000 8 O 2.932201 4.568239 0.000000 9 O 4.562611 2.930943 4.433908 0.000000 10 C 8.301969 5.841177 10.380490 7.207785 0.000000 11 C 7.324165 4.913298 9.469535 6.499867 1.481948 12 C 8.123303 5.799890 10.230302 7.246260 2.544251 13 C 9.583635 7.204808 11.658589 8.460987 2.815608 14 C 10.213081 7.749513 12.276972 8.921231 2.423301 15 C 9.618318 7.131350 11.667407 8.325244 1.341919 16 H 7.938805 5.559760 9.817976 6.674377 3.274281 17 H 6.632153 4.053537 8.568970 5.397745 2.114139 18 H 6.786082 4.647076 9.169007 6.691059 2.121255 19 H 7.998106 5.590366 10.032996 6.951248 1.100962 20 H 10.242961 7.940635 12.289893 9.137726 3.916780 21 H 11.312879 8.838547 13.357966 9.914091 3.390876 22 H 10.386887 7.898964 12.387362 8.975842 2.137331 23 H 7.980341 5.932020 10.263372 7.701496 3.308696 11 12 13 14 15 11 C 0.000000 12 C 1.519021 0.000000 13 C 2.543461 1.481651 0.000000 14 C 2.895027 2.488016 1.343403 0.000000 15 C 2.487334 2.896135 2.424799 1.446854 0.000000 16 H 2.164638 1.123545 2.123903 3.204063 3.662529 17 H 1.125012 2.182749 3.328669 3.716914 3.221910 18 H 1.126614 2.165279 3.270501 3.655982 3.197626 19 H 2.187834 3.522236 3.916437 3.437776 2.135743 20 H 3.523864 2.190936 1.101250 2.134870 3.437866 21 H 3.993415 3.495373 2.138709 1.099864 2.184611 22 H 3.494794 3.994702 3.392938 2.185360 1.100133 23 H 2.163132 1.126012 2.119444 3.217597 3.702449 16 17 18 19 20 16 H 0.000000 17 H 2.279214 0.000000 18 H 2.900386 1.790731 0.000000 19 H 4.168432 2.472227 2.515990 0.000000 20 H 2.521937 4.235606 4.167466 5.017551 0.000000 21 H 4.129094 4.795058 4.722259 4.312547 2.497133 22 H 4.728362 4.135213 4.123608 2.499115 4.312554 23 H 1.798918 2.876424 2.248969 4.209665 2.493156 21 22 23 21 H 0.000000 22 H 2.463541 0.000000 23 H 4.135479 4.781300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.243471 -0.865620 -0.255075 2 8 0 -4.646175 -0.800410 -0.295666 3 6 0 -5.024079 0.485605 0.140832 4 6 0 -3.781574 1.235843 0.515172 5 6 0 -2.723105 0.427892 0.290270 6 1 0 -3.822102 2.255989 0.898250 7 1 0 -1.657311 0.602024 0.438720 8 8 0 -6.211596 0.748612 0.113436 9 8 0 -2.733532 -1.885263 -0.677333 10 6 0 4.047643 -0.366192 1.235845 11 6 0 3.251690 0.455987 0.294224 12 6 0 3.959009 0.876059 -0.982751 13 6 0 5.380739 0.474958 -1.097173 14 6 0 6.021540 -0.249819 -0.165076 15 6 0 5.329671 -0.700620 1.022982 16 1 0 3.400636 0.461664 -1.865276 17 1 0 2.313436 -0.115915 0.052852 18 1 0 2.906727 1.378162 0.841812 19 1 0 3.508655 -0.691985 2.138877 20 1 0 5.893267 0.816640 -2.010038 21 1 0 7.079313 -0.530763 -0.274101 22 1 0 5.893480 -1.320864 1.735519 23 1 0 3.905941 1.996980 -1.075607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378558 0.1372023 0.1351482 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 379.5938593272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996916 0.078350 0.000959 0.004265 Ang= 9.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.933641979195E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9979 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 0.002341935 0.000188851 -0.000818755 2 8 -0.003535239 -0.000627602 -0.001646959 3 6 0.000706369 -0.000443934 -0.001497463 4 6 0.000454809 -0.000107570 0.001814746 5 6 -0.002570978 -0.000086627 -0.001566628 6 1 -0.000036277 -0.000066192 0.000044037 7 1 0.000070135 -0.000022743 -0.000021546 8 8 0.000090890 0.001282416 0.000701496 9 8 0.002432243 -0.000116364 0.002977109 10 6 -0.000282629 -0.000192300 0.000048869 11 6 -0.002386319 0.002909032 0.001126937 12 6 -0.000316685 0.000034681 -0.000662298 13 6 0.000629261 0.001036475 0.001106492 14 6 0.000079712 -0.002216477 -0.001534445 15 6 -0.000705868 0.001012282 0.000284459 16 1 0.000359177 -0.001297773 0.000258970 17 1 0.001464944 -0.002101396 -0.000998261 18 1 0.000743223 0.000589020 -0.000003415 19 1 0.000320066 0.000036888 0.000483461 20 1 -0.000097071 0.000008951 0.000122101 21 1 0.000086888 0.000023591 -0.000055703 22 1 0.000064074 0.000185627 -0.000146304 23 1 0.000087340 -0.000028836 -0.000016898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535239 RMS 0.001159124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003812361 RMS 0.000737411 Search for a saddle point. Step number 82 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 77 78 80 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 --- 0.00006 0.00131 0.00459 0.00721 0.01216 Eigenvalues --- 0.01592 0.01633 0.02265 0.02846 0.03289 Eigenvalues --- 0.03336 0.03579 0.03966 0.04294 0.04684 Eigenvalues --- 0.05545 0.06333 0.07281 0.08046 0.09335 Eigenvalues --- 0.09674 0.10292 0.11239 0.11531 0.11933 Eigenvalues --- 0.12377 0.13153 0.13469 0.15555 0.16540 Eigenvalues --- 0.18034 0.18772 0.21803 0.22002 0.25009 Eigenvalues --- 0.29234 0.30233 0.32021 0.32890 0.34038 Eigenvalues --- 0.35050 0.35647 0.35884 0.36095 0.36483 Eigenvalues --- 0.36995 0.37392 0.38792 0.42022 0.44158 Eigenvalues --- 0.44706 0.47025 0.52010 0.54392 0.61062 Eigenvalues --- 0.72211 0.76088 0.79297 0.92833 1.18709 Eigenvalues --- 1.36120 3.50261 6.06225 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D3 1 -0.48145 -0.47382 -0.47269 0.38729 -0.22938 D10 D39 D36 D41 D25 1 0.16789 -0.07234 -0.07122 -0.07064 0.06996 RFO step: Lambda0=3.068825933D-04 Lambda=-5.90692216D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.15400835 RMS(Int)= 0.02809466 Iteration 2 RMS(Cart)= 0.12965426 RMS(Int)= 0.00390100 Iteration 3 RMS(Cart)= 0.00728201 RMS(Int)= 0.00029134 Iteration 4 RMS(Cart)= 0.00001266 RMS(Int)= 0.00029124 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65470 0.00381 0.00000 0.00311 0.00306 2.65776 R2 2.82914 0.00017 0.00000 0.00138 0.00132 2.83045 R3 2.29741 0.00322 0.00000 0.00084 0.00084 2.29825 R4 10.61214 0.00004 0.00000 -0.28509 -0.28509 10.32704 R5 2.66389 0.00042 0.00000 -0.00110 -0.00107 2.66283 R6 2.83258 -0.00108 0.00000 -0.00097 -0.00090 2.83168 R7 2.29904 -0.00059 0.00000 -0.00034 -0.00034 2.29871 R8 2.55199 -0.00174 0.00000 -0.00204 -0.00202 2.54996 R9 2.06066 -0.00007 0.00000 -0.00004 -0.00004 2.06062 R10 2.05996 0.00005 0.00000 0.00038 0.00038 2.06033 R11 2.80048 0.00029 0.00000 -0.00005 -0.00012 2.80036 R12 2.53586 0.00003 0.00000 -0.00030 -0.00023 2.53563 R13 2.08052 0.00008 0.00000 0.00018 0.00018 2.08069 R14 2.87053 0.00083 0.00000 0.00270 0.00255 2.87308 R15 2.12597 0.00029 0.00000 -0.00124 -0.00124 2.12472 R16 2.12899 0.00003 0.00000 -0.00212 -0.00212 2.12687 R17 2.79992 -0.00003 0.00000 -0.00040 -0.00046 2.79945 R18 2.12319 0.00117 0.00000 0.00218 0.00218 2.12537 R19 2.12785 -0.00001 0.00000 -0.00002 -0.00002 2.12784 R20 2.53866 -0.00168 0.00000 -0.00127 -0.00118 2.53748 R21 2.08106 -0.00015 0.00000 -0.00009 -0.00009 2.08097 R22 2.73416 0.00109 0.00000 0.00103 0.00119 2.73535 R23 2.07844 0.00007 0.00000 0.00029 0.00029 2.07874 R24 2.07895 -0.00003 0.00000 -0.00013 -0.00013 2.07882 A1 1.89386 -0.00153 0.00000 -0.00296 -0.00277 1.89110 A2 2.03501 0.00191 0.00000 0.00444 0.00404 2.03905 A3 2.95934 -0.00106 0.00000 0.02796 0.02768 2.98701 A4 2.35374 -0.00036 0.00000 -0.00089 -0.00085 2.35289 A5 1.07099 0.00050 0.00000 0.02664 0.02713 1.09812 A6 1.28279 -0.00086 0.00000 -0.02755 -0.02799 1.25480 A7 1.87662 -0.00048 0.00000 0.00051 0.00039 1.87701 A8 1.88780 0.00028 0.00000 0.00108 0.00105 1.88885 A9 2.03971 0.00058 0.00000 0.00083 0.00077 2.04048 A10 2.35538 -0.00083 0.00000 -0.00150 -0.00156 2.35382 A11 1.88458 0.00060 0.00000 -0.00066 -0.00066 1.88393 A12 2.12371 -0.00036 0.00000 -0.00090 -0.00091 2.12280 A13 2.27489 -0.00025 0.00000 0.00157 0.00157 2.27646 A14 1.88090 0.00114 0.00000 0.00217 0.00204 1.88293 A15 2.12640 -0.00060 0.00000 -0.00109 -0.00102 2.12538 A16 2.27585 -0.00054 0.00000 -0.00105 -0.00099 2.27486 A17 2.15388 -0.00058 0.00000 0.00045 0.00006 2.15395 A18 2.00688 0.00086 0.00000 0.00230 0.00250 2.00938 A19 2.12242 -0.00029 0.00000 -0.00276 -0.00256 2.11986 A20 2.02359 0.00012 0.00000 0.00006 -0.00054 2.02305 A21 1.87783 0.00124 0.00000 -0.00200 -0.00187 1.87595 A22 1.88572 -0.00029 0.00000 0.00528 0.00543 1.89115 A23 1.92683 -0.00210 0.00000 -0.01387 -0.01372 1.91311 A24 1.90161 0.00023 0.00000 0.00398 0.00414 1.90575 A25 1.83902 0.00092 0.00000 0.00766 0.00760 1.84662 A26 2.02291 -0.00005 0.00000 0.00153 0.00086 2.02377 A27 1.90383 0.00021 0.00000 -0.00214 -0.00196 1.90187 A28 1.89935 0.00015 0.00000 0.00116 0.00135 1.90069 A29 1.89270 -0.00031 0.00000 -0.00072 -0.00051 1.89219 A30 1.88425 -0.00010 0.00000 -0.00442 -0.00422 1.88003 A31 1.85351 0.00012 0.00000 0.00499 0.00491 1.85842 A32 2.15337 0.00011 0.00000 0.00065 0.00028 2.15365 A33 2.01153 -0.00005 0.00000 0.00031 0.00049 2.01203 A34 2.11828 -0.00007 0.00000 -0.00095 -0.00077 2.11751 A35 2.10567 0.00027 0.00000 -0.00006 -0.00021 2.10546 A36 2.12678 -0.00020 0.00000 0.00017 0.00025 2.12702 A37 2.05070 -0.00007 0.00000 -0.00012 -0.00005 2.05066 A38 2.10534 0.00014 0.00000 0.00106 0.00091 2.10625 A39 2.12632 0.00000 0.00000 -0.00018 -0.00010 2.12621 A40 2.05153 -0.00014 0.00000 -0.00088 -0.00081 2.05072 A41 2.70193 -0.00007 0.00000 0.02553 0.02553 2.72745 D1 0.04347 -0.00028 0.00000 -0.00326 -0.00400 0.03947 D2 -3.06724 -0.00074 0.00000 -0.01934 -0.01932 -3.08656 D3 -0.19418 -0.00016 0.00000 0.06943 0.06977 -0.12441 D4 -0.03590 0.00040 0.00000 -0.00635 -0.00553 -0.04143 D5 3.11398 -0.00002 0.00000 -0.00966 -0.00883 3.10515 D6 3.06673 0.00104 0.00000 0.01406 0.01385 3.08058 D7 -0.06658 0.00061 0.00000 0.01075 0.01055 -0.05602 D8 3.05705 0.00016 0.00000 0.01634 0.01489 3.07194 D9 -0.07625 -0.00027 0.00000 0.01303 0.01159 -0.06466 D10 0.25979 -0.00027 0.00000 -0.10799 -0.10823 0.15157 D11 0.00261 -0.00021 0.00000 -0.02551 -0.02585 -0.02325 D12 -3.13183 0.00045 0.00000 -0.02713 -0.02656 3.12480 D13 -0.03531 0.00002 0.00000 0.01072 0.01114 -0.02417 D14 3.08398 0.00075 0.00000 0.02562 0.02591 3.10989 D15 0.01302 0.00025 0.00000 -0.01504 -0.01492 -0.00191 D16 -3.12583 0.00030 0.00000 -0.01770 -0.01796 3.13940 D17 -3.10046 -0.00070 0.00000 -0.03387 -0.03357 -3.13402 D18 0.04388 -0.00065 0.00000 -0.03653 -0.03660 0.00728 D19 0.01346 -0.00035 0.00000 0.01272 0.01217 0.02563 D20 -3.13738 0.00013 0.00000 0.01642 0.01585 -3.12153 D21 -3.13120 -0.00040 0.00000 0.01569 0.01556 -3.11564 D22 0.00115 0.00008 0.00000 0.01939 0.01924 0.02039 D23 0.03585 0.00034 0.00000 -0.05280 -0.05280 -0.01694 D24 2.20210 -0.00135 0.00000 -0.07267 -0.07270 2.12940 D25 -2.10346 0.00019 0.00000 -0.06221 -0.06216 -2.16563 D26 -3.10509 0.00040 0.00000 -0.05210 -0.05210 3.12600 D27 -0.93884 -0.00129 0.00000 -0.07198 -0.07200 -1.01084 D28 1.03878 0.00025 0.00000 -0.06151 -0.06146 0.97732 D29 0.01137 -0.00058 0.00000 0.00343 0.00345 0.01483 D30 -3.13113 -0.00019 0.00000 0.00067 0.00069 -3.13044 D31 -3.13091 -0.00064 0.00000 0.00269 0.00271 -3.12820 D32 0.00977 -0.00025 0.00000 -0.00006 -0.00005 0.00972 D33 -0.05588 -0.00003 0.00000 0.07348 0.07350 0.01761 D34 2.08554 -0.00031 0.00000 0.07191 0.07188 2.15741 D35 -2.18259 0.00002 0.00000 0.07731 0.07738 -2.10521 D36 -2.19653 -0.00008 0.00000 0.08743 0.08743 -2.10910 D37 -0.05511 -0.00036 0.00000 0.08586 0.08582 0.03070 D38 1.95994 -0.00003 0.00000 0.09126 0.09132 2.05126 D39 2.07504 -0.00015 0.00000 0.08363 0.08359 2.15862 D40 -2.06673 -0.00044 0.00000 0.08206 0.08197 -1.98476 D41 -0.05167 -0.00010 0.00000 0.08746 0.08747 0.03580 D42 2.14026 0.00034 0.00000 0.37525 0.37545 2.51571 D43 -1.91915 -0.00005 0.00000 0.36444 0.36426 -1.55489 D44 0.13146 -0.00032 0.00000 0.36646 0.36644 0.49789 D45 0.03393 -0.00006 0.00000 -0.05285 -0.05287 -0.01893 D46 -3.10407 -0.00007 0.00000 -0.05538 -0.05539 3.12373 D47 -2.11334 -0.00005 0.00000 -0.05053 -0.05049 -2.16383 D48 1.03184 -0.00006 0.00000 -0.05307 -0.05301 0.97883 D49 2.16865 0.00002 0.00000 -0.05373 -0.05379 2.11486 D50 -0.96935 0.00001 0.00000 -0.05626 -0.05632 -1.02567 D51 0.01336 -0.00015 0.00000 0.00354 0.00354 0.01689 D52 -3.13775 0.00009 0.00000 0.00263 0.00263 -3.13512 D53 -3.13204 -0.00014 0.00000 0.00623 0.00621 -3.12583 D54 0.00004 0.00010 0.00000 0.00531 0.00531 0.00535 D55 -0.03795 0.00046 0.00000 0.02368 0.02370 -0.01425 D56 3.10451 0.00009 0.00000 0.02632 0.02635 3.13086 D57 3.11275 0.00024 0.00000 0.02456 0.02456 3.13731 D58 -0.02797 -0.00013 0.00000 0.02720 0.02721 -0.00076 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.844145 0.001800 NO RMS Displacement 0.275023 0.001200 NO Predicted change in Energy=-4.987729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.686000 -1.882734 0.345333 2 8 0 -5.959748 -2.429929 0.108310 3 6 0 -6.506529 -1.765565 -1.007591 4 6 0 -5.525379 -0.728404 -1.462587 5 6 0 -4.453065 -0.783747 -0.645329 6 1 0 -5.729558 -0.084695 -2.318736 7 1 0 -3.541294 -0.186004 -0.635885 8 8 0 -7.602965 -2.133487 -1.384615 9 8 0 -4.033899 -2.379110 1.243925 10 6 0 1.619732 1.868425 1.456688 11 6 0 0.934573 1.399677 0.229164 12 6 0 1.825978 0.773138 -0.831197 13 6 0 3.266906 0.686603 -0.498320 14 6 0 3.788703 1.144403 0.651114 15 6 0 2.940352 1.744112 1.659010 16 1 0 1.451059 -0.262556 -1.058610 17 1 0 0.146010 0.662261 0.543102 18 1 0 0.379377 2.269156 -0.220835 19 1 0 0.964401 2.333770 2.209228 20 1 0 3.899538 0.215119 -1.266516 21 1 0 4.864334 1.072487 0.869952 22 1 0 3.420567 2.092364 2.585431 23 1 0 1.729445 1.364304 -1.784657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406426 0.000000 3 C 2.271223 1.409108 0.000000 4 C 2.303390 2.356179 1.498459 0.000000 5 C 1.497812 2.355414 2.304759 1.349382 0.000000 6 H 3.379234 3.382848 2.268944 1.090433 2.217747 7 H 2.269809 3.382002 3.380206 2.216805 1.090281 8 O 3.400629 2.239836 1.216423 2.509323 3.505740 9 O 1.216180 2.236313 3.399951 3.503505 2.508019 10 C 7.420819 8.817169 9.236594 8.143604 6.952075 11 C 6.509882 7.887467 8.180362 7.008689 5.878667 12 C 7.130480 8.471118 8.712451 7.529657 6.471849 13 C 8.400117 9.757659 10.089228 8.957473 7.860121 14 C 9.004314 10.397249 10.826404 9.732793 8.563018 15 C 8.546403 9.951837 10.424594 9.355549 8.146328 16 H 6.500733 7.808922 8.098447 7.003634 5.941475 17 H 5.464836 6.857912 7.249501 6.174252 4.965360 18 H 6.573948 7.897736 8.019580 6.737467 5.731746 19 H 7.292465 8.663170 9.108637 8.060793 6.871415 20 H 8.983903 10.300094 10.596055 9.474056 8.435021 21 H 10.010866 11.402094 11.869129 10.799541 9.620582 22 H 9.302466 10.704091 11.240136 10.216317 8.983535 23 H 7.499203 8.780843 8.844839 7.557488 6.643464 6 7 8 9 10 6 H 0.000000 7 H 2.762381 0.000000 8 O 2.929127 4.566230 0.000000 9 O 4.564226 2.930198 4.439345 0.000000 10 C 8.490028 5.935969 10.447317 7.074628 0.000000 11 C 7.287373 4.826601 9.379610 6.324135 1.481885 12 C 7.748212 5.455797 9.882293 6.970004 2.544918 13 C 9.211145 6.865272 11.264658 8.107760 2.816371 14 C 10.046293 7.560107 12.027421 8.599981 2.424375 15 C 9.712587 7.141683 11.638770 8.112547 1.341800 16 H 7.292518 5.010803 9.251054 6.313971 3.300947 17 H 6.578021 3.963051 8.460432 5.216582 2.112185 18 H 6.874656 4.644539 9.189964 6.574869 2.124417 19 H 8.435670 5.894508 10.308824 6.937294 1.101055 20 H 9.691055 7.478274 11.740420 8.716177 3.917496 21 H 11.123730 8.631682 13.068852 9.551540 3.391935 22 H 10.607320 8.002209 12.455414 8.795611 2.137105 23 H 7.617189 5.612826 9.974389 7.510099 3.282147 11 12 13 14 15 11 C 0.000000 12 C 1.520368 0.000000 13 C 2.545091 1.481407 0.000000 14 C 2.896423 2.487443 1.342778 0.000000 15 C 2.487217 2.895816 2.424673 1.447482 0.000000 16 H 2.165211 1.124697 2.124177 3.219825 3.691906 17 H 1.124354 2.173312 3.290159 3.676050 3.197499 18 H 1.125493 2.168702 3.304436 3.694438 3.219951 19 H 2.189538 3.524496 3.917335 3.437877 2.134203 20 H 3.525798 2.191013 1.101201 2.133813 3.437523 21 H 3.995083 3.495014 2.138423 1.100020 2.185269 22 H 3.494564 3.994548 3.392536 2.185346 1.100064 23 H 2.165305 1.126003 2.116064 3.197168 3.670068 16 17 18 19 20 16 H 0.000000 17 H 2.263607 0.000000 18 H 2.874011 1.794484 0.000000 19 H 4.201965 2.497936 2.500327 0.000000 20 H 2.503287 4.190897 4.207618 5.018417 0.000000 21 H 4.141514 4.747389 4.768299 4.312073 2.496079 22 H 4.764834 4.115705 4.141886 2.496509 4.311724 23 H 1.803141 2.901481 2.255434 4.180464 2.509661 21 22 23 21 H 0.000000 22 H 2.463226 0.000000 23 H 4.118208 4.742113 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.127851 -0.842598 -0.284418 2 8 0 -4.529883 -0.793817 -0.384222 3 6 0 -4.947866 0.456708 0.112832 4 6 0 -3.735376 1.206595 0.574260 5 6 0 -2.656382 0.425707 0.357890 6 1 0 -3.809782 2.208077 0.999161 7 1 0 -1.602208 0.603425 0.572008 8 8 0 -6.140286 0.693994 0.073911 9 8 0 -2.580369 -1.835009 -0.725414 10 6 0 4.156355 -0.725284 1.128072 11 6 0 3.214784 0.304365 0.628824 12 6 0 3.712838 1.154627 -0.528983 13 6 0 5.069088 0.834765 -1.031815 14 6 0 5.845192 -0.125939 -0.504781 15 6 0 5.372202 -0.932952 0.599852 16 1 0 2.987449 1.068723 -1.384187 17 1 0 2.266588 -0.221146 0.330607 18 1 0 2.935875 0.975929 1.487862 19 1 0 3.788637 -1.323149 1.976402 20 1 0 5.411699 1.445484 -1.881687 21 1 0 6.851681 -0.338420 -0.894495 22 1 0 6.046497 -1.712229 0.984816 23 1 0 3.709951 2.235989 -0.215087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1064164 0.1437468 0.1402141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 381.1327544645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994971 -0.100037 -0.003246 -0.003750 Ang= -11.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.934796788075E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9979 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 0.001079144 0.001202675 0.000385303 2 8 -0.001626834 -0.001304877 -0.001000026 3 6 0.000528977 -0.000270846 -0.000952010 4 6 -0.000319687 0.000051262 0.001113888 5 6 -0.000558640 -0.000822509 -0.001091503 6 1 -0.000155949 0.000318990 0.000306287 7 1 0.000190405 -0.000307032 -0.000167012 8 8 -0.000224803 0.000659072 -0.000022304 9 8 0.001037010 0.000468489 0.001410085 10 6 -0.000182187 0.000648289 -0.000225302 11 6 -0.000638961 0.000981703 0.001194450 12 6 -0.000302301 0.000615779 -0.000613031 13 6 0.000763926 -0.000048514 0.000964896 14 6 -0.000450262 -0.001629329 -0.000552869 15 6 0.000089537 0.001049231 -0.000072322 16 1 0.000256922 -0.000340648 -0.000040517 17 1 -0.000156273 -0.001629189 -0.000430032 18 1 0.000765334 0.000430602 -0.000187114 19 1 0.000080856 -0.000276406 0.000326509 20 1 -0.000058475 0.000304902 -0.000132250 21 1 -0.000017925 0.000060188 -0.000062860 22 1 0.000066641 0.000074896 -0.000034818 23 1 -0.000166452 -0.000236729 -0.000117447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629329 RMS 0.000673062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385796 RMS 0.000432496 Search for a saddle point. Step number 83 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 76 77 79 81 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 --- 0.00006 0.00144 0.00333 0.00707 0.01208 Eigenvalues --- 0.01593 0.01640 0.02267 0.02849 0.03297 Eigenvalues --- 0.03341 0.03577 0.03970 0.04295 0.04665 Eigenvalues --- 0.05548 0.06342 0.07299 0.08054 0.09328 Eigenvalues --- 0.09679 0.10344 0.11237 0.11547 0.12118 Eigenvalues --- 0.12420 0.13168 0.13485 0.15571 0.16567 Eigenvalues --- 0.18229 0.18958 0.21860 0.22149 0.25421 Eigenvalues --- 0.29332 0.30265 0.32032 0.32902 0.34098 Eigenvalues --- 0.35073 0.35666 0.35919 0.36187 0.36524 Eigenvalues --- 0.36996 0.37407 0.38862 0.42088 0.44256 Eigenvalues --- 0.44823 0.47067 0.52031 0.54429 0.61063 Eigenvalues --- 0.72388 0.76107 0.79321 0.93195 1.18719 Eigenvalues --- 1.36537 3.55665 6.09918 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.47389 -0.46557 -0.46361 0.37834 0.22679 D3 D36 D38 D37 D39 1 -0.21523 -0.08773 -0.08683 -0.08348 -0.08335 RFO step: Lambda0=1.019049800D-04 Lambda=-3.95680890D-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)= 0.14986317 RMS(Int)= 0.02725448 Iteration 2 RMS(Cart)= 0.12186042 RMS(Int)= 0.00333825 Iteration 3 RMS(Cart)= 0.00660315 RMS(Int)= 0.00040295 Iteration 4 RMS(Cart)= 0.00001178 RMS(Int)= 0.00040290 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65776 0.00239 0.00000 0.00405 0.00396 2.66172 R2 2.83045 -0.00026 0.00000 -0.00021 -0.00030 2.83015 R3 2.29825 0.00141 0.00000 0.00097 0.00097 2.29922 R4 10.32704 0.00005 0.00000 -0.28792 -0.28792 10.03913 R5 2.66283 0.00059 0.00000 -0.00080 -0.00076 2.66207 R6 2.83168 -0.00064 0.00000 -0.00207 -0.00196 2.82972 R7 2.29871 0.00001 0.00000 -0.00006 -0.00006 2.29865 R8 2.54996 -0.00061 0.00000 -0.00118 -0.00116 2.54881 R9 2.06062 -0.00002 0.00000 0.00025 0.00025 2.06087 R10 2.06033 -0.00001 0.00000 -0.00024 -0.00024 2.06009 R11 2.80036 0.00019 0.00000 0.00011 0.00005 2.80040 R12 2.53563 0.00020 0.00000 -0.00076 -0.00066 2.53497 R13 2.08069 0.00006 0.00000 0.00011 0.00011 2.08081 R14 2.87308 0.00045 0.00000 0.00140 0.00123 2.87431 R15 2.12472 0.00109 0.00000 0.00071 0.00071 2.12543 R16 2.12687 0.00003 0.00000 -0.00194 -0.00194 2.12493 R17 2.79945 0.00023 0.00000 0.00005 -0.00003 2.79942 R18 2.12537 0.00024 0.00000 0.00067 0.00067 2.12604 R19 2.12784 -0.00001 0.00000 0.00016 0.00016 2.12799 R20 2.53748 -0.00091 0.00000 -0.00054 -0.00046 2.53702 R21 2.08097 -0.00007 0.00000 -0.00023 -0.00023 2.08074 R22 2.73535 0.00048 0.00000 0.00116 0.00133 2.73667 R23 2.07874 -0.00003 0.00000 0.00004 0.00004 2.07878 R24 2.07882 0.00002 0.00000 -0.00001 -0.00001 2.07881 A1 1.89110 -0.00069 0.00000 -0.00306 -0.00289 1.88820 A2 2.03905 0.00103 0.00000 0.00343 0.00308 2.04213 A3 2.98701 -0.00055 0.00000 -0.01786 -0.01887 2.96814 A4 2.35289 -0.00033 0.00000 -0.00013 -0.00005 2.35285 A5 1.09812 0.00014 0.00000 -0.01870 -0.01817 1.07995 A6 1.25480 -0.00048 0.00000 0.01853 0.01810 1.27290 A7 1.87701 -0.00033 0.00000 0.00139 0.00111 1.87812 A8 1.88885 0.00000 0.00000 0.00008 0.00008 1.88894 A9 2.04048 0.00053 0.00000 0.00108 0.00107 2.04155 A10 2.35382 -0.00053 0.00000 -0.00112 -0.00113 2.35269 A11 1.88393 0.00049 0.00000 0.00025 0.00022 1.88415 A12 2.12280 -0.00020 0.00000 0.00068 0.00068 2.12348 A13 2.27646 -0.00029 0.00000 -0.00092 -0.00092 2.27554 A14 1.88293 0.00055 0.00000 0.00236 0.00217 1.88510 A15 2.12538 -0.00037 0.00000 -0.00167 -0.00158 2.12380 A16 2.27486 -0.00018 0.00000 -0.00067 -0.00057 2.27429 A17 2.15395 -0.00033 0.00000 0.00052 0.00010 2.15405 A18 2.00938 0.00039 0.00000 -0.00014 0.00007 2.00945 A19 2.11986 -0.00006 0.00000 -0.00039 -0.00018 2.11968 A20 2.02305 0.00015 0.00000 -0.00162 -0.00224 2.02081 A21 1.87595 0.00073 0.00000 -0.00053 -0.00039 1.87556 A22 1.89115 -0.00028 0.00000 0.00247 0.00264 1.89380 A23 1.91311 -0.00098 0.00000 -0.01134 -0.01119 1.90192 A24 1.90575 -0.00013 0.00000 0.00190 0.00210 1.90785 A25 1.84662 0.00057 0.00000 0.01042 0.01034 1.85696 A26 2.02377 -0.00013 0.00000 0.00074 -0.00002 2.02376 A27 1.90187 0.00022 0.00000 -0.00084 -0.00063 1.90124 A28 1.90069 0.00010 0.00000 0.00158 0.00180 1.90249 A29 1.89219 -0.00025 0.00000 0.00001 0.00026 1.89245 A30 1.88003 0.00015 0.00000 -0.00242 -0.00219 1.87784 A31 1.85842 -0.00010 0.00000 0.00095 0.00086 1.85928 A32 2.15365 0.00005 0.00000 -0.00093 -0.00138 2.15227 A33 2.01203 -0.00011 0.00000 0.00161 0.00183 2.01386 A34 2.11751 0.00006 0.00000 -0.00068 -0.00046 2.11705 A35 2.10546 0.00025 0.00000 0.00020 0.00001 2.10547 A36 2.12702 -0.00015 0.00000 0.00023 0.00032 2.12735 A37 2.05066 -0.00009 0.00000 -0.00042 -0.00033 2.05033 A38 2.10625 0.00002 0.00000 0.00014 -0.00004 2.10621 A39 2.12621 0.00004 0.00000 0.00072 0.00080 2.12701 A40 2.05072 -0.00006 0.00000 -0.00084 -0.00076 2.04996 A41 2.72745 -0.00007 0.00000 -0.00369 -0.00369 2.72376 D1 0.03947 -0.00036 0.00000 -0.02369 -0.02261 0.01686 D2 -3.08656 -0.00040 0.00000 -0.03635 -0.03647 -3.12303 D3 -0.12441 -0.00022 0.00000 0.13185 0.13142 0.00700 D4 -0.04143 0.00062 0.00000 0.01950 0.01831 -0.02313 D5 3.10515 0.00017 0.00000 0.01640 0.01520 3.12035 D6 3.08058 0.00068 0.00000 0.03546 0.03574 3.11632 D7 -0.05602 0.00024 0.00000 0.03237 0.03263 -0.02339 D8 3.07194 0.00054 0.00000 0.04254 0.04460 3.11654 D9 -0.06466 0.00010 0.00000 0.03944 0.04149 -0.02317 D10 0.15157 -0.00012 0.00000 -0.21129 -0.21082 -0.05926 D11 -0.02325 0.00001 0.00000 -0.04704 -0.04663 -0.06987 D12 3.12480 0.00011 0.00000 -0.05236 -0.05324 3.07156 D13 -0.02417 -0.00001 0.00000 0.01930 0.01872 -0.00545 D14 3.10989 0.00049 0.00000 0.02421 0.02384 3.13373 D15 -0.00191 0.00041 0.00000 -0.00721 -0.00736 -0.00927 D16 3.13940 0.00038 0.00000 -0.01316 -0.01281 3.12659 D17 -3.13402 -0.00022 0.00000 -0.01341 -0.01380 3.13536 D18 0.00728 -0.00025 0.00000 -0.01935 -0.01925 -0.01197 D19 0.02563 -0.00058 0.00000 -0.00718 -0.00642 0.01921 D20 -3.12153 -0.00009 0.00000 -0.00373 -0.00295 -3.12448 D21 -3.11564 -0.00055 0.00000 -0.00052 -0.00033 -3.11597 D22 0.02039 -0.00006 0.00000 0.00292 0.00313 0.02352 D23 -0.01694 -0.00007 0.00000 -0.04963 -0.04962 -0.06656 D24 2.12940 -0.00067 0.00000 -0.06602 -0.06604 2.06336 D25 -2.16563 0.00022 0.00000 -0.05295 -0.05289 -2.21852 D26 3.12600 0.00010 0.00000 -0.04461 -0.04460 3.08140 D27 -1.01084 -0.00051 0.00000 -0.06100 -0.06102 -1.07186 D28 0.97732 0.00038 0.00000 -0.04794 -0.04787 0.92945 D29 0.01483 -0.00034 0.00000 -0.00400 -0.00396 0.01086 D30 -3.13044 0.00000 0.00000 0.00145 0.00147 -3.12897 D31 -3.12820 -0.00052 0.00000 -0.00932 -0.00929 -3.13749 D32 0.00972 -0.00017 0.00000 -0.00387 -0.00386 0.00586 D33 0.01761 0.00031 0.00000 0.07710 0.07712 0.09473 D34 2.15741 0.00006 0.00000 0.07699 0.07695 2.23436 D35 -2.10521 0.00012 0.00000 0.07853 0.07861 -2.02660 D36 -2.10910 0.00001 0.00000 0.08798 0.08799 -2.02111 D37 0.03070 -0.00024 0.00000 0.08786 0.08782 0.11852 D38 2.05126 -0.00018 0.00000 0.08940 0.08948 2.14074 D39 2.15862 -0.00006 0.00000 0.08072 0.08068 2.23930 D40 -1.98476 -0.00031 0.00000 0.08061 0.08050 -1.90426 D41 0.03580 -0.00025 0.00000 0.08215 0.08216 0.11796 D42 2.51571 0.00008 0.00000 0.36916 0.36941 2.88512 D43 -1.55489 0.00012 0.00000 0.35929 0.35908 -1.19581 D44 0.49789 -0.00021 0.00000 0.36153 0.36150 0.85939 D45 -0.01893 -0.00015 0.00000 -0.05938 -0.05939 -0.07832 D46 3.12373 -0.00001 0.00000 -0.05585 -0.05586 3.06787 D47 -2.16383 -0.00015 0.00000 -0.05881 -0.05875 -2.22258 D48 0.97883 0.00000 0.00000 -0.05528 -0.05522 0.92361 D49 2.11486 0.00001 0.00000 -0.05868 -0.05876 2.05610 D50 -1.02567 0.00016 0.00000 -0.05515 -0.05522 -1.08089 D51 0.01689 -0.00025 0.00000 0.00615 0.00613 0.02302 D52 -3.13512 0.00013 0.00000 0.00708 0.00708 -3.12804 D53 -3.12583 -0.00040 0.00000 0.00242 0.00240 -3.12343 D54 0.00535 -0.00003 0.00000 0.00334 0.00334 0.00869 D55 -0.01425 0.00051 0.00000 0.02832 0.02833 0.01408 D56 3.13086 0.00018 0.00000 0.02310 0.02313 -3.12920 D57 3.13731 0.00015 0.00000 0.02743 0.02742 -3.11845 D58 -0.00076 -0.00018 0.00000 0.02221 0.02222 0.02146 Item Value Threshold Converged? Maximum Force 0.002386 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.833990 0.001800 NO RMS Displacement 0.266028 0.001200 NO Predicted change in Energy=-7.545108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.593474 -1.738153 0.450395 2 8 0 -5.843270 -2.321571 0.164791 3 6 0 -6.269082 -1.827065 -1.083650 4 6 0 -5.226655 -0.880225 -1.592678 5 6 0 -4.240284 -0.815333 -0.675050 6 1 0 -5.329764 -0.379024 -2.555743 7 1 0 -3.319941 -0.231069 -0.669120 8 8 0 -7.337098 -2.231748 -1.502204 9 8 0 -4.055508 -2.066272 1.491202 10 6 0 1.671180 1.924270 1.527485 11 6 0 0.830932 1.574975 0.357857 12 6 0 1.554963 0.906960 -0.801034 13 6 0 2.980103 0.574997 -0.570182 14 6 0 3.644425 0.912874 0.546470 15 6 0 2.972866 1.613895 1.621095 16 1 0 1.009731 -0.037912 -1.076131 17 1 0 0.014093 0.892354 0.720921 18 1 0 0.324091 2.509199 -0.009241 19 1 0 1.148883 2.460334 2.335133 20 1 0 3.475421 0.027075 -1.386773 21 1 0 4.706818 0.665139 0.688047 22 1 0 3.570117 1.875669 2.507041 23 1 0 1.503992 1.580217 -1.702253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408523 0.000000 3 C 2.273513 1.408708 0.000000 4 C 2.304584 2.355078 1.497422 0.000000 5 C 1.497653 2.354496 2.303601 1.348770 0.000000 6 H 3.380269 3.382083 2.268524 1.090563 2.216831 7 H 2.268590 3.381242 3.378827 2.215833 1.090152 8 O 3.403491 2.240193 1.216393 2.507742 3.504379 9 O 1.216695 2.240677 3.403967 3.505511 2.508314 10 C 7.336167 8.737909 9.161785 8.073458 6.877644 11 C 6.356851 7.730803 8.003875 6.821066 5.700675 12 C 6.809257 8.129581 8.292796 7.057696 6.047070 13 C 7.984442 9.315697 9.569796 8.397264 7.353775 14 C 8.654488 10.031135 10.413558 9.299850 8.163789 15 C 8.358006 9.763861 10.225922 9.153203 7.950030 16 H 6.051198 7.329297 7.495481 6.314175 5.322396 17 H 5.312478 6.704274 7.080255 5.996683 4.792145 18 H 6.514116 7.836004 7.964137 6.693746 5.685889 19 H 7.358953 8.744553 9.224754 8.199666 6.988156 20 H 8.461577 9.734551 9.923964 8.751669 7.794120 21 H 9.608731 10.977185 11.393874 10.308430 9.170630 22 H 9.161535 10.569523 11.109147 10.088897 8.852659 23 H 7.268051 8.525964 8.509578 7.167104 6.307972 6 7 8 9 10 6 H 0.000000 7 H 2.760548 0.000000 8 O 2.927784 4.564459 0.000000 9 O 4.565994 2.928484 4.444850 0.000000 10 C 8.425623 5.863604 10.373069 6.980022 0.000000 11 C 7.089524 4.641791 9.201504 6.198423 1.481909 12 C 7.220265 5.007715 9.455786 6.750692 2.543703 13 C 8.596889 6.352172 10.732713 7.792653 2.816740 14 C 9.582734 7.161610 11.605152 8.310043 2.424667 15 C 9.505334 6.946107 11.438502 7.934643 1.341448 16 H 6.518803 4.353048 8.640833 6.030098 3.326633 17 H 6.396071 3.782866 8.291097 5.090035 2.112187 18 H 6.840510 4.606895 9.132323 6.509006 2.125633 19 H 8.599738 6.019932 10.428454 6.948962 1.101115 20 H 8.891720 6.838027 11.046545 8.329450 3.917593 21 H 10.599312 8.189869 12.579549 9.213253 3.391926 22 H 10.484432 7.873960 12.325269 8.644131 2.137254 23 H 7.160118 5.255326 9.629951 7.375844 3.252311 11 12 13 14 15 11 C 0.000000 12 C 1.521017 0.000000 13 C 2.545614 1.481390 0.000000 14 C 2.896498 2.486293 1.342534 0.000000 15 C 2.487000 2.894290 2.425089 1.448185 0.000000 16 H 2.165571 1.125052 2.124620 3.237042 3.722552 17 H 1.124728 2.165835 3.250366 3.634579 3.175733 18 H 1.124465 2.170058 3.333195 3.725813 3.236599 19 H 2.189652 3.523267 3.917744 3.438266 2.133828 20 H 3.526053 2.192133 1.101081 2.133221 3.437707 21 H 3.994912 3.494285 2.138413 1.100043 2.185704 22 H 3.494646 3.992819 3.392517 2.185483 1.100061 23 H 2.167277 1.126086 2.114464 3.175462 3.633644 16 17 18 19 20 16 H 0.000000 17 H 2.255235 0.000000 18 H 2.845370 1.800950 0.000000 19 H 4.230522 2.520316 2.485711 0.000000 20 H 2.486031 4.143896 4.241393 5.018577 0.000000 21 H 4.156327 4.698338 4.805732 4.312136 2.495665 22 H 4.801718 4.099079 4.155686 2.496749 4.311387 23 H 1.804069 2.926555 2.263065 4.147432 2.529488 21 22 23 21 H 0.000000 22 H 2.462968 0.000000 23 H 4.099878 4.698332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.013458 -0.887979 -0.249634 2 8 0 -4.412973 -0.792502 -0.376825 3 6 0 -4.794858 0.488543 0.067636 4 6 0 -3.562416 1.221079 0.499781 5 6 0 -2.507623 0.398534 0.326542 6 1 0 -3.606073 2.245162 0.872174 7 1 0 -1.449307 0.555210 0.535949 8 8 0 -5.980287 0.757500 0.022533 9 8 0 -2.495856 -1.929045 -0.608269 10 6 0 4.211553 -0.893824 1.022586 11 6 0 3.163284 0.138854 0.847196 12 6 0 3.462099 1.216495 -0.183772 13 6 0 4.702660 1.033089 -0.972369 14 6 0 5.576683 0.038305 -0.751270 15 6 0 5.327531 -0.947265 0.280144 16 1 0 2.594982 1.289990 -0.896827 17 1 0 2.213506 -0.389968 0.558611 18 1 0 2.967570 0.621618 1.843718 19 1 0 4.011113 -1.634221 1.812579 20 1 0 4.872795 1.778401 -1.764798 21 1 0 6.497573 -0.068459 -1.343434 22 1 0 6.084110 -1.732685 0.424506 23 1 0 3.533939 2.212349 0.336979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0103543 0.1539008 0.1486683 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.4715614865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 -0.040743 -0.003552 -0.002674 Ang= -4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.935746950217E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9979 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 -0.000229034 0.001032086 0.000693478 2 8 -0.000319696 -0.000983154 0.000432650 3 6 0.000459592 -0.000484522 -0.000476434 4 6 -0.000122028 0.000148067 0.000080310 5 6 0.000452435 -0.000563485 -0.000300257 6 1 -0.000283999 0.000453151 0.000325609 7 1 0.000329564 -0.000194306 -0.000110476 8 8 -0.000277484 0.000216339 -0.000204331 9 8 -0.000063941 0.000363506 -0.000455633 10 6 -0.000578492 0.001207406 -0.000142804 11 6 0.000464104 -0.000957332 0.000966667 12 6 -0.000109230 0.000849269 -0.001016459 13 6 0.000714410 -0.000400546 0.001022074 14 6 -0.000644481 -0.000840684 -0.000044529 15 6 0.000818400 0.000237877 -0.000294625 16 1 0.000180248 0.000072516 -0.000062588 17 1 -0.000902528 -0.000506419 0.000116990 18 1 0.000365440 0.000154734 -0.000332454 19 1 0.000057101 -0.000198899 0.000255577 20 1 -0.000061721 0.000427885 -0.000278181 21 1 -0.000047524 0.000006698 -0.000028827 22 1 0.000032994 0.000108445 -0.000039184 23 1 -0.000234129 -0.000148631 -0.000106572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207406 RMS 0.000487734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042840 RMS 0.000253468 Search for a saddle point. Step number 84 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 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 --- -0.00001 0.00182 0.00575 0.00768 0.01208 Eigenvalues --- 0.01561 0.01663 0.02274 0.02788 0.03075 Eigenvalues --- 0.03349 0.03576 0.03953 0.04294 0.04533 Eigenvalues --- 0.05549 0.06341 0.07344 0.08065 0.09178 Eigenvalues --- 0.09681 0.10427 0.11291 0.11585 0.12160 Eigenvalues --- 0.12513 0.12989 0.13408 0.15578 0.16279 Eigenvalues --- 0.18397 0.19073 0.21897 0.22257 0.25915 Eigenvalues --- 0.29450 0.30253 0.32036 0.32922 0.34120 Eigenvalues --- 0.35075 0.35675 0.35926 0.36344 0.36566 Eigenvalues --- 0.36999 0.37425 0.38834 0.42220 0.44350 Eigenvalues --- 0.44927 0.47109 0.51973 0.54361 0.61485 Eigenvalues --- 0.72778 0.76124 0.79340 0.93858 1.18735 Eigenvalues --- 1.37223 3.67436 6.13760 Eigenvectors required to have negative eigenvalues: D42 D43 D44 R4 D10 1 -0.46746 -0.45724 -0.45655 0.36675 0.24330 D3 D36 D38 D39 D41 1 -0.18884 -0.09567 -0.09472 -0.09399 -0.09303 RFO step: Lambda0=1.191866316D-06 Lambda=-6.36153962D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16291685 RMS(Int)= 0.00553897 Iteration 2 RMS(Cart)= 0.01050091 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00003277 RMS(Int)= 0.00004704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66172 0.00066 0.00000 0.00316 0.00315 2.66487 R2 2.83015 -0.00013 0.00000 -0.00103 -0.00105 2.82910 R3 2.29922 -0.00052 0.00000 0.00081 0.00081 2.30003 R4 10.03913 0.00005 0.00000 0.15863 0.15863 10.19776 R5 2.66207 0.00055 0.00000 0.00011 0.00012 2.66220 R6 2.82972 0.00009 0.00000 -0.00172 -0.00170 2.82802 R7 2.29865 0.00024 0.00000 0.00012 0.00012 2.29877 R8 2.54881 -0.00004 0.00000 -0.00060 -0.00061 2.54820 R9 2.06087 -0.00005 0.00000 0.00023 0.00023 2.06109 R10 2.06009 0.00017 0.00000 -0.00005 -0.00005 2.06004 R11 2.80040 0.00026 0.00000 0.00056 0.00055 2.80095 R12 2.53497 0.00061 0.00000 -0.00038 -0.00037 2.53460 R13 2.08081 0.00006 0.00000 -0.00012 -0.00012 2.08069 R14 2.87431 0.00040 0.00000 -0.00042 -0.00044 2.87387 R15 2.12543 0.00104 0.00000 0.00260 0.00260 2.12802 R16 2.12493 0.00007 0.00000 0.00086 0.00086 2.12579 R17 2.79942 0.00034 0.00000 0.00048 0.00047 2.79989 R18 2.12604 -0.00013 0.00000 -0.00023 -0.00023 2.12580 R19 2.12799 0.00001 0.00000 0.00008 0.00008 2.12808 R20 2.53702 -0.00056 0.00000 -0.00064 -0.00063 2.53639 R21 2.08074 -0.00003 0.00000 -0.00006 -0.00006 2.08068 R22 2.73667 -0.00006 0.00000 0.00070 0.00072 2.73740 R23 2.07878 -0.00005 0.00000 -0.00011 -0.00011 2.07867 R24 2.07881 0.00001 0.00000 -0.00007 -0.00007 2.07875 A1 1.88820 0.00028 0.00000 -0.00247 -0.00243 1.88577 A2 2.04213 0.00007 0.00000 0.00315 0.00310 2.04524 A3 2.96814 0.00012 0.00000 0.00369 0.00344 2.97158 A4 2.35285 -0.00035 0.00000 -0.00067 -0.00067 2.35218 A5 1.07995 -0.00016 0.00000 0.00629 0.00645 1.08640 A6 1.27290 -0.00019 0.00000 -0.00696 -0.00701 1.26589 A7 1.87812 -0.00047 0.00000 0.00104 0.00098 1.87910 A8 1.88894 0.00009 0.00000 -0.00051 -0.00052 1.88842 A9 2.04155 0.00025 0.00000 0.00063 0.00063 2.04219 A10 2.35269 -0.00034 0.00000 -0.00013 -0.00013 2.35257 A11 1.88415 0.00016 0.00000 0.00040 0.00038 1.88452 A12 2.12348 -0.00008 0.00000 -0.00019 -0.00018 2.12330 A13 2.27554 -0.00008 0.00000 -0.00022 -0.00021 2.27533 A14 1.88510 -0.00004 0.00000 0.00190 0.00183 1.88692 A15 2.12380 -0.00004 0.00000 -0.00066 -0.00063 2.12317 A16 2.27429 0.00008 0.00000 -0.00123 -0.00120 2.27309 A17 2.15405 -0.00032 0.00000 0.00071 0.00065 2.15469 A18 2.00945 0.00034 0.00000 -0.00024 -0.00021 2.00923 A19 2.11968 -0.00003 0.00000 -0.00045 -0.00042 2.11926 A20 2.02081 0.00015 0.00000 0.00041 0.00030 2.02111 A21 1.87556 0.00022 0.00000 0.00416 0.00418 1.87974 A22 1.89380 -0.00013 0.00000 -0.00513 -0.00511 1.88869 A23 1.90192 0.00008 0.00000 0.00449 0.00451 1.90643 A24 1.90785 -0.00040 0.00000 -0.00239 -0.00238 1.90547 A25 1.85696 0.00010 0.00000 -0.00163 -0.00163 1.85533 A26 2.02376 -0.00025 0.00000 0.00071 0.00062 2.02437 A27 1.90124 0.00018 0.00000 0.00098 0.00101 1.90225 A28 1.90249 0.00006 0.00000 -0.00053 -0.00051 1.90198 A29 1.89245 -0.00012 0.00000 0.00091 0.00094 1.89339 A30 1.87784 0.00028 0.00000 0.00001 0.00004 1.87788 A31 1.85928 -0.00014 0.00000 -0.00239 -0.00240 1.85687 A32 2.15227 0.00016 0.00000 0.00069 0.00064 2.15291 A33 2.01386 -0.00029 0.00000 -0.00057 -0.00055 2.01331 A34 2.11705 0.00013 0.00000 -0.00012 -0.00010 2.11695 A35 2.10547 0.00020 0.00000 -0.00014 -0.00016 2.10531 A36 2.12735 -0.00012 0.00000 0.00039 0.00039 2.12774 A37 2.05033 -0.00008 0.00000 -0.00022 -0.00021 2.05012 A38 2.10621 0.00002 0.00000 -0.00009 -0.00011 2.10610 A39 2.12701 -0.00001 0.00000 0.00076 0.00076 2.12777 A40 2.04996 -0.00001 0.00000 -0.00068 -0.00067 2.04930 A41 2.72376 -0.00002 0.00000 -0.01129 -0.01129 2.71247 D1 0.01686 -0.00018 0.00000 -0.00737 -0.00727 0.00959 D2 -3.12303 -0.00002 0.00000 -0.01112 -0.01113 -3.13416 D3 0.00700 -0.00011 0.00000 -0.07789 -0.07794 -0.07094 D4 -0.02313 0.00043 0.00000 0.01449 0.01438 -0.00874 D5 3.12035 0.00014 0.00000 0.01027 0.01015 3.13050 D6 3.11632 0.00023 0.00000 0.01921 0.01923 3.13555 D7 -0.02339 -0.00006 0.00000 0.01498 0.01499 -0.00840 D8 3.11654 0.00045 0.00000 0.00074 0.00093 3.11747 D9 -0.02317 0.00016 0.00000 -0.00348 -0.00330 -0.02648 D10 -0.05926 0.00002 0.00000 0.07380 0.07382 0.01456 D11 -0.06987 0.00009 0.00000 -0.00213 -0.00210 -0.07197 D12 3.07156 -0.00007 0.00000 0.01157 0.01152 3.08308 D13 -0.00545 -0.00010 0.00000 -0.00159 -0.00164 -0.00709 D14 3.13373 0.00026 0.00000 -0.00453 -0.00457 3.12915 D15 -0.00927 0.00038 0.00000 0.01090 0.01088 0.00161 D16 3.12659 0.00040 0.00000 0.00881 0.00883 3.13541 D17 3.13536 -0.00007 0.00000 0.01460 0.01456 -3.13326 D18 -0.01197 -0.00005 0.00000 0.01251 0.01251 0.00054 D19 0.01921 -0.00048 0.00000 -0.01502 -0.01497 0.00425 D20 -3.12448 -0.00016 0.00000 -0.01030 -0.01025 -3.13472 D21 -3.11597 -0.00050 0.00000 -0.01268 -0.01267 -3.12865 D22 0.02352 -0.00018 0.00000 -0.00797 -0.00795 0.01557 D23 -0.06656 -0.00038 0.00000 0.02335 0.02335 -0.04321 D24 2.06336 -0.00002 0.00000 0.03265 0.03265 2.09601 D25 -2.21852 0.00014 0.00000 0.03032 0.03032 -2.18820 D26 3.08140 -0.00023 0.00000 0.02044 0.02044 3.10184 D27 -1.07186 0.00014 0.00000 0.02974 0.02974 -1.04212 D28 0.92945 0.00030 0.00000 0.02740 0.02741 0.95685 D29 0.01086 -0.00003 0.00000 -0.00613 -0.00613 0.00473 D30 -3.12897 0.00008 0.00000 -0.00179 -0.00179 -3.13076 D31 -3.13749 -0.00019 0.00000 -0.00304 -0.00304 -3.14053 D32 0.00586 -0.00009 0.00000 0.00130 0.00131 0.00716 D33 0.09473 0.00045 0.00000 -0.02879 -0.02879 0.06595 D34 2.23436 0.00025 0.00000 -0.02629 -0.02629 2.20807 D35 -2.02660 0.00022 0.00000 -0.02889 -0.02888 -2.05548 D36 -2.02111 0.00000 0.00000 -0.03800 -0.03800 -2.05911 D37 0.11852 -0.00020 0.00000 -0.03550 -0.03550 0.08302 D38 2.14074 -0.00023 0.00000 -0.03810 -0.03809 2.10265 D39 2.23930 0.00006 0.00000 -0.03723 -0.03724 2.20206 D40 -1.90426 -0.00013 0.00000 -0.03473 -0.03474 -1.93900 D41 0.11796 -0.00017 0.00000 -0.03733 -0.03733 0.08064 D42 2.88512 -0.00012 0.00000 -0.20504 -0.20502 2.68010 D43 -1.19581 0.00025 0.00000 -0.19893 -0.19895 -1.39476 D44 0.85939 -0.00013 0.00000 -0.20032 -0.20033 0.65906 D45 -0.07832 -0.00014 0.00000 0.02015 0.02015 -0.05817 D46 3.06787 0.00004 0.00000 0.02304 0.02305 3.09092 D47 -2.22258 -0.00010 0.00000 0.01762 0.01763 -2.20495 D48 0.92361 0.00008 0.00000 0.02052 0.02053 0.94414 D49 2.05610 -0.00002 0.00000 0.01995 0.01994 2.07604 D50 -1.08089 0.00016 0.00000 0.02284 0.02284 -1.05806 D51 0.02302 -0.00028 0.00000 -0.00276 -0.00276 0.02026 D52 -3.12804 0.00008 0.00000 0.00085 0.00085 -3.12719 D53 -3.12343 -0.00047 0.00000 -0.00582 -0.00582 -3.12925 D54 0.00869 -0.00011 0.00000 -0.00221 -0.00221 0.00648 D55 0.01408 0.00038 0.00000 -0.00521 -0.00521 0.00886 D56 -3.12920 0.00028 0.00000 -0.00937 -0.00936 -3.13856 D57 -3.11845 0.00004 0.00000 -0.00867 -0.00866 -3.12712 D58 0.02146 -0.00007 0.00000 -0.01282 -0.01282 0.00864 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.462674 0.001800 NO RMS Displacement 0.163338 0.001200 NO Predicted change in Energy=-3.091944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.633556 -1.852774 0.376401 2 8 0 -5.900487 -2.409525 0.105206 3 6 0 -6.408267 -1.775990 -1.046071 4 6 0 -5.403820 -0.766145 -1.505290 5 6 0 -4.353946 -0.809409 -0.660182 6 1 0 -5.574224 -0.150329 -2.389216 7 1 0 -3.431184 -0.229037 -0.653222 8 8 0 -7.498994 -2.141189 -1.441944 9 8 0 -4.030760 -2.285958 1.340963 10 6 0 1.640222 1.911729 1.481827 11 6 0 0.882067 1.465599 0.288895 12 6 0 1.703666 0.811506 -0.811070 13 6 0 3.143999 0.621784 -0.520030 14 6 0 3.731896 1.051654 0.607398 15 6 0 2.958865 1.719659 1.634306 16 1 0 1.254567 -0.190135 -1.057009 17 1 0 0.088597 0.746237 0.636786 18 1 0 0.338439 2.354576 -0.134933 19 1 0 1.040900 2.418763 2.253867 20 1 0 3.718739 0.102588 -1.302598 21 1 0 4.806732 0.909696 0.793264 22 1 0 3.494640 2.052696 2.535464 23 1 0 1.624446 1.433591 -1.746434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410189 0.000000 3 C 2.275724 1.408774 0.000000 4 C 2.305391 2.353948 1.496524 0.000000 5 C 1.497096 2.353291 2.302916 1.348449 0.000000 6 H 3.381096 3.381206 2.267696 1.090684 2.216534 7 H 2.267674 3.380414 3.377932 2.214904 1.090124 8 O 3.405921 2.240737 1.216458 2.506893 3.503729 9 O 1.217125 2.244604 3.407424 3.506606 2.507834 10 C 7.399577 8.799467 9.206939 8.106319 6.922633 11 C 6.437496 7.813665 8.089438 6.907398 5.787248 12 C 6.976307 8.308896 8.517853 7.313500 6.272543 13 C 8.210809 9.559418 9.862648 8.715635 7.634601 14 C 8.858321 10.247670 10.656098 9.551395 8.393519 15 C 8.484661 9.893252 10.351191 9.272043 8.070816 16 H 6.284029 7.580978 7.825221 6.698273 5.656535 17 H 5.396424 6.790474 7.169581 6.086250 4.882454 18 H 6.533298 7.853567 7.963027 6.677598 5.683763 19 H 7.346452 8.724217 9.163822 8.112294 6.929440 20 H 8.740898 10.041022 10.302966 9.166071 8.149398 21 H 9.845002 11.230992 11.677854 10.599395 9.433232 22 H 9.272638 10.681104 11.205079 10.171339 8.944501 23 H 7.380325 8.650013 8.678502 7.368413 6.477049 6 7 8 9 10 6 H 0.000000 7 H 2.759075 0.000000 8 O 2.926703 4.563496 0.000000 9 O 4.566994 2.926977 4.449065 0.000000 10 C 8.443062 5.904276 10.416327 7.056944 0.000000 11 C 7.174064 4.729007 9.286921 6.270319 1.482201 12 C 7.508885 5.241596 9.685317 6.863612 2.543991 13 C 8.949716 6.631339 11.034366 7.962124 2.816510 14 C 9.850295 7.385055 11.854406 8.481544 2.424758 15 C 9.617650 7.061368 11.564441 8.061382 1.341253 16 H 6.957639 4.703277 8.976615 6.170691 3.318471 17 H 6.482905 3.873517 8.380328 5.163253 2.116603 18 H 6.805580 4.599319 9.129378 6.542379 2.122420 19 H 8.480467 5.954959 10.362527 6.977788 1.101052 20 H 9.359693 7.187006 11.440782 8.529261 3.917428 21 H 10.909449 8.441107 12.873809 9.413471 3.391898 22 H 10.552255 7.958709 12.420485 8.768260 2.137495 23 H 7.398839 5.433124 9.803516 7.439652 3.263515 11 12 13 14 15 11 C 0.000000 12 C 1.520784 0.000000 13 C 2.546118 1.481640 0.000000 14 C 2.897295 2.486652 1.342201 0.000000 15 C 2.487522 2.894845 2.425029 1.448568 0.000000 16 H 2.166026 1.124927 2.125444 3.232560 3.714178 17 H 1.126101 2.170022 3.269432 3.656196 3.190773 18 H 1.124918 2.168426 3.319944 3.710015 3.224896 19 H 2.189718 3.523687 3.917481 3.438213 2.133353 20 H 3.526663 2.191959 1.101047 2.132834 3.437692 21 H 3.995799 3.494646 2.138298 1.099987 2.185865 22 H 3.495325 3.993423 3.392123 2.185363 1.100024 23 H 2.166728 1.126131 2.114743 3.182412 3.645807 16 17 18 19 20 16 H 0.000000 17 H 2.259473 0.000000 18 H 2.857458 1.801312 0.000000 19 H 4.220652 2.513797 2.490770 0.000000 20 H 2.493621 4.165744 4.226265 5.018359 0.000000 21 H 4.153434 4.723558 4.786948 4.311860 2.495554 22 H 4.791041 4.112534 4.145329 2.496827 4.310900 23 H 1.802388 2.917365 2.258088 4.160949 2.520837 21 22 23 21 H 0.000000 22 H 2.462376 0.000000 23 H 4.105055 4.713339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.079235 -0.864095 -0.282987 2 8 0 -4.482946 -0.785582 -0.392826 3 6 0 -4.880865 0.471628 0.102882 4 6 0 -3.656568 1.205733 0.552073 5 6 0 -2.589598 0.412613 0.326575 6 1 0 -3.713427 2.211187 0.970906 7 1 0 -1.530896 0.584125 0.521777 8 8 0 -6.070266 0.725229 0.074899 9 8 0 -2.547260 -1.886705 -0.673713 10 6 0 4.185604 -0.766829 1.119294 11 6 0 3.182024 0.247497 0.718185 12 6 0 3.592206 1.171207 -0.418166 13 6 0 4.906208 0.889196 -1.041965 14 6 0 5.737531 -0.071585 -0.609177 15 6 0 5.368500 -0.919540 0.505783 16 1 0 2.802948 1.139059 -1.219103 17 1 0 2.239726 -0.298087 0.430930 18 1 0 2.925877 0.865489 1.622572 19 1 0 3.892876 -1.403703 1.968422 20 1 0 5.170598 1.532337 -1.895646 21 1 0 6.714162 -0.251860 -1.082109 22 1 0 6.090812 -1.688010 0.818470 23 1 0 3.616264 2.230983 -0.038077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0669964 0.1478737 0.1438476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 382.1001740340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.030079 0.001978 0.001455 Ang= 3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936062973710E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9979 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 -0.000888164 0.000045711 0.000719492 2 8 0.000724328 -0.000987489 0.001210634 3 6 0.000278637 -0.000616417 0.000020783 4 6 0.000116764 0.000154372 -0.000711494 5 6 0.000875246 0.000413856 0.000065379 6 1 -0.000126177 0.000264582 0.000308157 7 1 0.000353478 -0.000028526 -0.000076625 8 8 -0.000228694 0.000249900 0.000048980 9 8 -0.001157777 0.000496126 -0.001602538 10 6 -0.001017196 0.000742911 -0.000230060 11 6 -0.000005856 -0.000331858 0.001252162 12 6 -0.000119933 0.000500342 -0.001004198 13 6 0.000339826 -0.000136648 0.000549156 14 6 -0.000572448 -0.000300230 0.000328888 15 6 0.001082150 -0.000372879 -0.000320867 16 1 0.000259310 -0.000137393 0.000115044 17 1 0.000247030 -0.000138259 -0.000275109 18 1 0.000168618 0.000076288 -0.000304664 19 1 0.000027645 -0.000113393 0.000255263 20 1 -0.000122724 0.000159791 -0.000230897 21 1 -0.000042190 -0.000089942 0.000009461 22 1 0.000000168 0.000237455 -0.000058339 23 1 -0.000192040 -0.000088298 -0.000068610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602538 RMS 0.000516977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019978 RMS 0.000314502 Search for a saddle point. Step number 85 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 83 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 --- 0.00002 0.00163 0.00597 0.00780 0.01208 Eigenvalues --- 0.01553 0.01655 0.02269 0.02758 0.03043 Eigenvalues --- 0.03344 0.03575 0.03953 0.04291 0.04525 Eigenvalues --- 0.05547 0.06344 0.07305 0.08059 0.09146 Eigenvalues --- 0.09678 0.10377 0.11261 0.11563 0.12110 Eigenvalues --- 0.12473 0.12977 0.13384 0.15570 0.16261 Eigenvalues --- 0.18331 0.19012 0.21875 0.22193 0.25793 Eigenvalues --- 0.29407 0.30228 0.32033 0.32910 0.34072 Eigenvalues --- 0.35066 0.35668 0.35903 0.36182 0.36548 Eigenvalues --- 0.36998 0.37408 0.38804 0.42157 0.44294 Eigenvalues --- 0.44881 0.47083 0.51968 0.54348 0.61292 Eigenvalues --- 0.72600 0.76119 0.79325 0.93529 1.18722 Eigenvalues --- 1.36896 3.61264 6.11726 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.46447 -0.45681 -0.45244 0.36979 0.25414 D3 D38 D37 D36 D41 1 -0.21253 -0.09665 -0.09512 -0.09420 -0.08837 RFO step: Lambda0=4.214364998D-05 Lambda=-3.90910565D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.16459197 RMS(Int)= 0.02587603 Iteration 2 RMS(Cart)= 0.11907955 RMS(Int)= 0.00317387 Iteration 3 RMS(Cart)= 0.00610048 RMS(Int)= 0.00069232 Iteration 4 RMS(Cart)= 0.00001038 RMS(Int)= 0.00069230 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00069230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66487 -0.00079 0.00000 -0.00002 -0.00017 2.66470 R2 2.82910 0.00030 0.00000 0.00064 0.00048 2.82958 R3 2.30003 -0.00202 0.00000 -0.00010 -0.00010 2.29993 R4 10.19776 0.00005 0.00000 -0.28556 -0.28556 9.91220 R5 2.66220 0.00030 0.00000 -0.00012 -0.00005 2.66215 R6 2.82802 0.00072 0.00000 0.00003 0.00023 2.82825 R7 2.29877 0.00011 0.00000 -0.00005 -0.00005 2.29872 R8 2.54820 0.00017 0.00000 -0.00022 -0.00018 2.54802 R9 2.06109 -0.00008 0.00000 -0.00008 -0.00008 2.06102 R10 2.06004 0.00028 0.00000 0.00002 0.00002 2.06005 R11 2.80095 -0.00004 0.00000 0.00016 0.00011 2.80106 R12 2.53460 0.00077 0.00000 -0.00012 -0.00006 2.53454 R13 2.08069 0.00011 0.00000 0.00002 0.00002 2.08070 R14 2.87387 0.00036 0.00000 0.00099 0.00087 2.87474 R15 2.12802 -0.00013 0.00000 -0.00107 -0.00107 2.12695 R16 2.12579 0.00009 0.00000 -0.00138 -0.00138 2.12441 R17 2.79989 0.00003 0.00000 0.00006 0.00001 2.79990 R18 2.12580 -0.00001 0.00000 0.00015 0.00015 2.12596 R19 2.12808 0.00002 0.00000 0.00006 0.00006 2.12814 R20 2.53639 -0.00019 0.00000 -0.00003 0.00003 2.53642 R21 2.08068 0.00002 0.00000 -0.00020 -0.00020 2.08048 R22 2.73740 -0.00034 0.00000 0.00011 0.00022 2.73762 R23 2.07867 -0.00003 0.00000 0.00005 0.00005 2.07872 R24 2.07875 0.00002 0.00000 -0.00002 -0.00002 2.07873 A1 1.88577 0.00107 0.00000 0.00004 0.00053 1.88630 A2 2.04524 -0.00077 0.00000 -0.00007 -0.00068 2.04455 A3 2.97158 0.00066 0.00000 -0.03086 -0.03183 2.93974 A4 2.35218 -0.00029 0.00000 0.00003 0.00015 2.35233 A5 1.08640 -0.00041 0.00000 -0.03328 -0.03212 1.05428 A6 1.26589 0.00011 0.00000 0.03295 0.03223 1.29812 A7 1.87910 -0.00069 0.00000 -0.00025 -0.00061 1.87848 A8 1.88842 0.00035 0.00000 0.00047 0.00054 1.88896 A9 2.04219 -0.00004 0.00000 -0.00033 -0.00037 2.04182 A10 2.35257 -0.00031 0.00000 -0.00013 -0.00016 2.35240 A11 1.88452 -0.00017 0.00000 -0.00021 -0.00019 1.88434 A12 2.12330 0.00013 0.00000 0.00003 0.00003 2.12333 A13 2.27533 0.00004 0.00000 0.00017 0.00015 2.27548 A14 1.88692 -0.00056 0.00000 0.00001 -0.00028 1.88665 A15 2.12317 0.00022 0.00000 -0.00094 -0.00080 2.12237 A16 2.27309 0.00034 0.00000 0.00093 0.00108 2.27416 A17 2.15469 -0.00038 0.00000 -0.00046 -0.00073 2.15396 A18 2.00923 0.00035 0.00000 0.00031 0.00044 2.00967 A19 2.11926 0.00003 0.00000 0.00013 0.00026 2.11952 A20 2.02111 0.00028 0.00000 -0.00142 -0.00183 2.01928 A21 1.87974 0.00012 0.00000 -0.00338 -0.00328 1.87646 A22 1.88869 -0.00002 0.00000 0.00471 0.00483 1.89351 A23 1.90643 -0.00024 0.00000 -0.00649 -0.00640 1.90003 A24 1.90547 -0.00031 0.00000 0.00157 0.00169 1.90716 A25 1.85533 0.00018 0.00000 0.00571 0.00566 1.86098 A26 2.02437 -0.00023 0.00000 -0.00072 -0.00121 2.02316 A27 1.90225 0.00019 0.00000 -0.00139 -0.00125 1.90100 A28 1.90198 0.00002 0.00000 0.00114 0.00127 1.90325 A29 1.89339 -0.00021 0.00000 0.00062 0.00077 1.89416 A30 1.87788 0.00028 0.00000 -0.00105 -0.00090 1.87697 A31 1.85687 -0.00003 0.00000 0.00164 0.00158 1.85845 A32 2.15291 0.00009 0.00000 -0.00107 -0.00134 2.15156 A33 2.01331 -0.00027 0.00000 0.00132 0.00145 2.01476 A34 2.11695 0.00018 0.00000 -0.00027 -0.00013 2.11682 A35 2.10531 0.00021 0.00000 0.00011 0.00001 2.10532 A36 2.12774 -0.00013 0.00000 -0.00006 -0.00001 2.12774 A37 2.05012 -0.00007 0.00000 -0.00006 -0.00001 2.05011 A38 2.10610 0.00003 0.00000 0.00008 -0.00003 2.10607 A39 2.12777 -0.00008 0.00000 -0.00015 -0.00010 2.12768 A40 2.04930 0.00005 0.00000 0.00007 0.00012 2.04941 A41 2.71247 -0.00006 0.00000 -0.00153 -0.00153 2.71094 D1 0.00959 -0.00009 0.00000 -0.00728 -0.00529 0.00430 D2 -3.13416 0.00002 0.00000 -0.00701 -0.00716 -3.14131 D3 -0.07094 -0.00006 0.00000 0.16341 0.16233 0.09139 D4 -0.00874 0.00014 0.00000 0.00168 -0.00050 -0.00925 D5 3.13050 0.00006 0.00000 0.00307 0.00088 3.13138 D6 3.13555 0.00001 0.00000 0.00134 0.00184 3.13738 D7 -0.00840 -0.00008 0.00000 0.00273 0.00322 -0.00518 D8 3.11747 0.00021 0.00000 0.03118 0.03493 -3.13079 D9 -0.02648 0.00012 0.00000 0.03257 0.03632 0.00984 D10 0.01456 0.00002 0.00000 -0.20000 -0.19915 -0.18458 D11 -0.07197 0.00007 0.00000 -0.01803 -0.01737 -0.08934 D12 3.08308 -0.00008 0.00000 -0.04038 -0.04189 3.04118 D13 -0.00709 0.00001 0.00000 0.00985 0.00871 0.00163 D14 3.12915 0.00025 0.00000 0.01192 0.01119 3.14034 D15 0.00161 0.00008 0.00000 -0.00894 -0.00919 -0.00758 D16 3.13541 0.00023 0.00000 -0.01052 -0.00982 3.12559 D17 -3.13326 -0.00022 0.00000 -0.01154 -0.01230 3.13762 D18 0.00054 -0.00007 0.00000 -0.01312 -0.01294 -0.01239 D19 0.00425 -0.00014 0.00000 0.00431 0.00575 0.00999 D20 -3.13472 -0.00004 0.00000 0.00276 0.00421 -3.13052 D21 -3.12865 -0.00030 0.00000 0.00607 0.00646 -3.12219 D22 0.01557 -0.00021 0.00000 0.00452 0.00492 0.02048 D23 -0.04321 -0.00020 0.00000 -0.04294 -0.04294 -0.08615 D24 2.09601 -0.00024 0.00000 -0.05502 -0.05503 2.04098 D25 -2.18820 0.00003 0.00000 -0.04772 -0.04768 -2.23588 D26 3.10184 -0.00006 0.00000 -0.03791 -0.03791 3.06393 D27 -1.04212 -0.00009 0.00000 -0.05000 -0.05001 -1.09213 D28 0.95685 0.00017 0.00000 -0.04270 -0.04266 0.91420 D29 0.00473 -0.00004 0.00000 0.00186 0.00187 0.00660 D30 -3.13076 -0.00001 0.00000 0.00264 0.00265 -3.12812 D31 -3.14053 -0.00019 0.00000 -0.00347 -0.00346 3.13920 D32 0.00716 -0.00016 0.00000 -0.00269 -0.00268 0.00448 D33 0.06595 0.00024 0.00000 0.06224 0.06225 0.12820 D34 2.20807 -0.00005 0.00000 0.06143 0.06140 2.26947 D35 -2.05548 0.00003 0.00000 0.06324 0.06329 -1.99218 D36 -2.05911 0.00008 0.00000 0.07280 0.07280 -1.98630 D37 0.08302 -0.00021 0.00000 0.07198 0.07196 0.15498 D38 2.10265 -0.00013 0.00000 0.07380 0.07385 2.17650 D39 2.20206 0.00017 0.00000 0.06870 0.06867 2.27073 D40 -1.93900 -0.00013 0.00000 0.06789 0.06782 -1.87118 D41 0.08064 -0.00005 0.00000 0.06970 0.06971 0.15035 D42 2.68010 -0.00005 0.00000 0.35967 0.35982 3.03992 D43 -1.39476 0.00021 0.00000 0.35138 0.35124 -1.04352 D44 0.65906 -0.00017 0.00000 0.35302 0.35301 1.01208 D45 -0.05817 -0.00006 0.00000 -0.04731 -0.04730 -0.10547 D46 3.09092 -0.00002 0.00000 -0.04479 -0.04479 3.04613 D47 -2.20495 0.00002 0.00000 -0.04545 -0.04540 -2.25035 D48 0.94414 0.00007 0.00000 -0.04293 -0.04289 0.90125 D49 2.07604 0.00002 0.00000 -0.04713 -0.04717 2.02888 D50 -1.05806 0.00007 0.00000 -0.04461 -0.04466 -1.10271 D51 0.02026 -0.00017 0.00000 0.00631 0.00630 0.02657 D52 -3.12719 0.00000 0.00000 0.00455 0.00454 -3.12265 D53 -3.12925 -0.00022 0.00000 0.00366 0.00366 -3.12560 D54 0.00648 -0.00005 0.00000 0.00189 0.00190 0.00837 D55 0.00886 0.00023 0.00000 0.01861 0.01861 0.02748 D56 -3.13856 0.00021 0.00000 0.01786 0.01787 -3.12069 D57 -3.12712 0.00007 0.00000 0.02030 0.02029 -3.10682 D58 0.00864 0.00004 0.00000 0.01955 0.01955 0.02819 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.898580 0.001800 NO RMS Displacement 0.278740 0.001200 NO Predicted change in Energy= 3.804732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.552028 -1.689146 0.495887 2 8 0 -5.794854 -2.269611 0.169050 3 6 0 -6.144435 -1.830101 -1.122926 4 6 0 -5.056980 -0.930914 -1.621776 5 6 0 -4.117371 -0.840889 -0.658924 6 1 0 -5.098715 -0.477494 -2.612822 7 1 0 -3.183217 -0.279457 -0.635637 8 8 0 -7.197760 -2.234615 -1.577435 9 8 0 -4.083826 -1.957020 1.586891 10 6 0 1.679494 1.942847 1.543834 11 6 0 0.779320 1.639249 0.406029 12 6 0 1.431324 0.956782 -0.786998 13 6 0 2.837474 0.529102 -0.599652 14 6 0 3.556468 0.821482 0.495383 15 6 0 2.964856 1.562659 1.590526 16 1 0 0.819000 0.057104 -1.072102 17 1 0 -0.047468 0.981649 0.794371 18 1 0 0.296855 2.596657 0.067802 19 1 0 1.216367 2.504576 2.369853 20 1 0 3.271587 -0.046348 -1.431802 21 1 0 4.605102 0.507289 0.603455 22 1 0 3.607661 1.790803 2.453538 23 1 0 1.403683 1.654985 -1.670167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410099 0.000000 3 C 2.275122 1.408750 0.000000 4 C 2.305295 2.354490 1.496645 0.000000 5 C 1.497349 2.353877 2.302786 1.348352 0.000000 6 H 3.380981 3.381583 2.267788 1.090643 2.216485 7 H 2.267424 3.380663 3.377981 2.215367 1.090134 8 O 3.405304 2.240441 1.216431 2.506899 3.503559 9 O 1.217070 2.244015 3.406659 3.506489 2.508099 10 C 7.288445 8.689115 9.086287 7.978701 6.797425 11 C 6.285662 7.652131 7.893824 6.691795 5.591314 12 C 6.666876 7.971279 8.079090 6.808696 5.834042 13 C 7.792661 9.107183 9.301308 8.093132 7.088742 14 C 8.488284 9.854368 10.186134 9.041280 7.936228 15 C 8.262930 9.666406 10.092216 8.993700 7.809931 16 H 5.861393 7.120192 7.214815 5.983767 5.034369 17 H 5.245312 6.632810 6.982476 5.881401 4.690184 18 H 6.485602 7.797419 7.905962 6.630383 5.641830 19 H 7.373834 8.763197 9.228777 8.190883 6.986730 20 H 8.223365 9.471324 9.588465 8.377564 7.471636 21 H 9.417480 10.773067 11.135364 10.018778 8.915869 22 H 9.084215 10.493480 11.000245 9.954492 8.734377 23 H 7.165577 8.402625 8.331829 6.959122 6.142803 6 7 8 9 10 6 H 0.000000 7 H 2.760002 0.000000 8 O 2.926685 4.563571 0.000000 9 O 4.566901 2.926593 4.448213 0.000000 10 C 8.311436 5.773620 10.295589 6.958928 0.000000 11 C 6.938685 4.524179 9.087064 6.162611 1.482258 12 C 6.930526 4.779664 9.234224 6.674015 2.542969 13 C 8.249193 6.074848 10.454669 7.672429 2.816758 14 C 9.287652 6.922039 11.370564 8.202777 2.424818 15 C 9.319417 6.793232 11.301948 7.878583 1.341223 16 H 6.138320 4.039990 8.353190 5.929979 3.337604 17 H 6.265235 3.669909 8.191245 5.055299 2.113763 18 H 6.763751 4.569219 9.067372 6.498767 2.125519 19 H 8.579047 6.011668 10.432571 6.972153 1.101060 20 H 8.464199 6.507897 10.696586 8.177119 3.917406 21 H 10.270263 7.925417 12.311859 9.085012 3.391802 22 H 10.325413 7.742415 12.215148 8.599780 2.137406 23 H 6.907767 5.084483 9.440466 7.332650 3.238632 11 12 13 14 15 11 C 0.000000 12 C 1.521244 0.000000 13 C 2.545549 1.481643 0.000000 14 C 2.896425 2.485768 1.342215 0.000000 15 C 2.487061 2.893342 2.425149 1.448684 0.000000 16 H 2.165555 1.125009 2.126082 3.245768 3.736440 17 H 1.125533 2.165219 3.235891 3.619862 3.169468 18 H 1.124189 2.169538 3.342907 3.736195 3.241307 19 H 2.190071 3.522440 3.917710 3.438389 2.133489 20 H 3.525657 2.192854 1.100940 2.132681 3.437652 21 H 3.994612 3.494033 2.138330 1.100014 2.185983 22 H 3.494964 3.991629 3.392204 2.185537 1.100017 23 H 2.168102 1.126161 2.114089 3.165252 3.616339 16 17 18 19 20 16 H 0.000000 17 H 2.255942 0.000000 18 H 2.832199 1.804083 0.000000 19 H 4.242060 2.529571 2.480609 0.000000 20 H 2.480981 4.126591 4.252449 5.018339 0.000000 21 H 4.164700 4.680585 4.818026 4.311942 2.495405 22 H 4.817932 4.094817 4.159636 2.496951 4.310908 23 H 1.803541 2.938225 2.265469 4.132633 2.537798 21 22 23 21 H 0.000000 22 H 2.462743 0.000000 23 H 4.090923 4.677703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.966971 -0.921703 -0.243387 2 8 0 -4.365120 -0.782749 -0.362767 3 6 0 -4.702253 0.518020 0.060219 4 6 0 -3.443201 1.221209 0.460545 5 6 0 -2.415918 0.364986 0.288426 6 1 0 -3.451057 2.253843 0.811412 7 1 0 -1.349935 0.496036 0.475237 8 8 0 -5.879512 0.822195 0.024981 9 8 0 -2.485666 -1.991691 -0.567007 10 6 0 4.218966 -0.943673 0.974501 11 6 0 3.131458 0.061976 0.918975 12 6 0 3.346125 1.212692 -0.052599 13 6 0 4.526804 1.098933 -0.940474 14 6 0 5.436688 0.117982 -0.833754 15 6 0 5.286001 -0.923237 0.162159 16 1 0 2.427558 1.326324 -0.692105 17 1 0 2.184444 -0.478330 0.639584 18 1 0 2.973664 0.473932 1.952994 19 1 0 4.090555 -1.730186 1.734265 20 1 0 4.622709 1.887186 -1.703053 21 1 0 6.314774 0.065007 -1.494199 22 1 0 6.073009 -1.689840 0.216698 23 1 0 3.450470 2.170878 0.529836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553919 0.1596831 0.1535861 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 384.7730865598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 -0.043877 -0.003788 -0.002083 Ang= -5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936020166407E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9979 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 -0.001016516 0.000446466 0.000732302 2 8 0.000520790 -0.000451271 0.001287097 3 6 0.000270160 -0.000773710 0.000015497 4 6 0.000061477 0.000062408 -0.000607928 5 6 0.000990947 0.000044981 0.000261413 6 1 -0.000237165 0.000441408 0.000280551 7 1 0.000358060 -0.000082089 -0.000104687 8 8 -0.000259033 0.000139336 -0.000165097 9 8 -0.000743981 0.000155451 -0.001709991 10 6 -0.000937995 0.001303432 -0.000217417 11 6 0.000735152 -0.001528212 0.000990348 12 6 -0.000063486 0.000805197 -0.001052721 13 6 0.000392509 -0.000359509 0.000660130 14 6 -0.000559163 -0.000229049 0.000440243 15 6 0.001093392 -0.000514763 -0.000424932 16 1 0.000239632 0.000091391 -0.000000905 17 1 -0.000619468 0.000127778 0.000141003 18 1 0.000072492 0.000024093 -0.000318899 19 1 0.000026380 -0.000098570 0.000223904 20 1 -0.000104126 0.000325408 -0.000333147 21 1 -0.000055970 -0.000067804 0.000008948 22 1 0.000039058 0.000202777 -0.000042298 23 1 -0.000203146 -0.000065150 -0.000063412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709991 RMS 0.000567715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001853288 RMS 0.000306967 Search for a saddle point. Step number 86 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 84 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 --- 0.00000 0.00173 0.00587 0.00951 0.01211 Eigenvalues --- 0.01545 0.01672 0.02255 0.02723 0.03007 Eigenvalues --- 0.03353 0.03575 0.03949 0.04285 0.04500 Eigenvalues --- 0.05549 0.06336 0.07355 0.08069 0.09029 Eigenvalues --- 0.09686 0.10476 0.11340 0.11635 0.12100 Eigenvalues --- 0.12527 0.12905 0.13453 0.15581 0.16171 Eigenvalues --- 0.18469 0.19119 0.21907 0.22302 0.26097 Eigenvalues --- 0.29506 0.30248 0.32036 0.32931 0.34138 Eigenvalues --- 0.35072 0.35678 0.35924 0.36410 0.36589 Eigenvalues --- 0.37001 0.37438 0.38803 0.42285 0.44380 Eigenvalues --- 0.44972 0.47146 0.51950 0.54333 0.61917 Eigenvalues --- 0.73054 0.76129 0.79354 0.94237 1.18744 Eigenvalues --- 1.37591 3.75648 6.15899 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.46496 -0.45685 -0.45511 0.37121 0.24064 D3 D38 D37 D36 D41 1 -0.19228 -0.09702 -0.09492 -0.09403 -0.09314 RFO step: Lambda0=3.829139923D-07 Lambda=-4.86709419D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10659536 RMS(Int)= 0.00242663 Iteration 2 RMS(Cart)= 0.00443919 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00001665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.00066 0.00000 -0.00161 -0.00161 2.66309 R2 2.82958 0.00010 0.00000 -0.00001 -0.00002 2.82956 R3 2.29993 -0.00185 0.00000 -0.00121 -0.00121 2.29871 R4 9.91220 0.00006 0.00000 0.10430 0.10430 10.01650 R5 2.66215 0.00034 0.00000 0.00042 0.00043 2.66258 R6 2.82825 0.00062 0.00000 0.00166 0.00167 2.82992 R7 2.29872 0.00024 0.00000 0.00012 0.00012 2.29884 R8 2.54802 0.00031 0.00000 0.00080 0.00080 2.54881 R9 2.06102 -0.00006 0.00000 -0.00038 -0.00038 2.06064 R10 2.06005 0.00026 0.00000 0.00065 0.00065 2.06071 R11 2.80106 0.00004 0.00000 -0.00044 -0.00043 2.80063 R12 2.53454 0.00087 0.00000 0.00142 0.00143 2.53598 R13 2.08070 0.00011 0.00000 0.00011 0.00011 2.08081 R14 2.87474 0.00030 0.00000 0.00073 0.00071 2.87545 R15 2.12695 0.00048 0.00000 0.00008 0.00008 2.12703 R16 2.12441 0.00009 0.00000 0.00112 0.00112 2.12553 R17 2.79990 0.00013 0.00000 0.00014 0.00013 2.80003 R18 2.12596 -0.00020 0.00000 -0.00037 -0.00037 2.12559 R19 2.12814 0.00001 0.00000 -0.00030 -0.00030 2.12783 R20 2.53642 -0.00014 0.00000 -0.00021 -0.00021 2.53621 R21 2.08048 0.00004 0.00000 0.00017 0.00017 2.08065 R22 2.73762 -0.00039 0.00000 -0.00125 -0.00123 2.73638 R23 2.07872 -0.00003 0.00000 0.00010 0.00010 2.07882 R24 2.07873 0.00003 0.00000 0.00005 0.00005 2.07878 A1 1.88630 0.00091 0.00000 0.00319 0.00320 1.88950 A2 2.04455 -0.00062 0.00000 -0.00236 -0.00239 2.04216 A3 2.93974 0.00057 0.00000 -0.00178 -0.00186 2.93789 A4 2.35233 -0.00029 0.00000 -0.00080 -0.00080 2.35152 A5 1.05428 -0.00034 0.00000 -0.00562 -0.00558 1.04870 A6 1.29812 0.00005 0.00000 0.00480 0.00476 1.30288 A7 1.87848 -0.00049 0.00000 -0.00189 -0.00190 1.87658 A8 1.88896 0.00017 0.00000 0.00068 0.00068 1.88963 A9 2.04182 0.00011 0.00000 0.00016 0.00016 2.04198 A10 2.35240 -0.00028 0.00000 -0.00084 -0.00084 2.35157 A11 1.88434 -0.00009 0.00000 0.00007 0.00006 1.88440 A12 2.12333 0.00008 0.00000 -0.00020 -0.00020 2.12313 A13 2.27548 0.00001 0.00000 0.00016 0.00016 2.27564 A14 1.88665 -0.00049 0.00000 -0.00197 -0.00199 1.88466 A15 2.12237 0.00025 0.00000 0.00057 0.00058 2.12295 A16 2.27416 0.00025 0.00000 0.00140 0.00141 2.27557 A17 2.15396 -0.00034 0.00000 -0.00055 -0.00057 2.15339 A18 2.00967 0.00031 0.00000 0.00126 0.00127 2.01094 A19 2.11952 0.00003 0.00000 -0.00070 -0.00069 2.11883 A20 2.01928 0.00022 0.00000 0.00122 0.00117 2.02045 A21 1.87646 -0.00001 0.00000 0.00383 0.00383 1.88029 A22 1.89351 -0.00004 0.00000 -0.00104 -0.00103 1.89249 A23 1.90003 0.00034 0.00000 0.00266 0.00266 1.90269 A24 1.90716 -0.00046 0.00000 -0.00250 -0.00248 1.90468 A25 1.86098 -0.00007 0.00000 -0.00461 -0.00462 1.85637 A26 2.02316 -0.00024 0.00000 0.00020 0.00014 2.02330 A27 1.90100 0.00019 0.00000 0.00013 0.00014 1.90114 A28 1.90325 0.00001 0.00000 -0.00031 -0.00029 1.90297 A29 1.89416 -0.00015 0.00000 -0.00234 -0.00232 1.89184 A30 1.87697 0.00029 0.00000 0.00221 0.00223 1.87921 A31 1.85845 -0.00009 0.00000 0.00011 0.00010 1.85855 A32 2.15156 0.00013 0.00000 0.00068 0.00064 2.15220 A33 2.01476 -0.00035 0.00000 -0.00297 -0.00294 2.01182 A34 2.11682 0.00022 0.00000 0.00229 0.00231 2.11913 A35 2.10532 0.00017 0.00000 0.00039 0.00037 2.10569 A36 2.12774 -0.00011 0.00000 -0.00043 -0.00042 2.12732 A37 2.05011 -0.00006 0.00000 0.00006 0.00006 2.05017 A38 2.10607 0.00001 0.00000 0.00039 0.00038 2.10646 A39 2.12768 -0.00005 0.00000 -0.00111 -0.00111 2.12657 A40 2.04941 0.00004 0.00000 0.00074 0.00075 2.05016 A41 2.71094 0.00002 0.00000 -0.01113 -0.01113 2.69980 D1 0.00430 -0.00008 0.00000 -0.00417 -0.00420 0.00010 D2 -3.14131 0.00013 0.00000 0.00079 0.00079 -3.14052 D3 0.09139 -0.00003 0.00000 -0.03844 -0.03842 0.05298 D4 -0.00925 0.00026 0.00000 0.00662 0.00665 -0.00259 D5 3.13138 0.00012 0.00000 0.00830 0.00833 3.13971 D6 3.13738 -0.00001 0.00000 0.00041 0.00040 3.13778 D7 -0.00518 -0.00015 0.00000 0.00208 0.00208 -0.00310 D8 -3.13079 0.00022 0.00000 -0.00102 -0.00107 -3.13185 D9 0.00984 0.00008 0.00000 0.00066 0.00061 0.01045 D10 -0.18458 0.00005 0.00000 0.03574 0.03574 -0.14884 D11 -0.08934 0.00010 0.00000 -0.00155 -0.00156 -0.09091 D12 3.04118 -0.00008 0.00000 -0.00049 -0.00048 3.04071 D13 0.00163 -0.00010 0.00000 0.00054 0.00056 0.00218 D14 3.14034 0.00019 0.00000 0.00060 0.00061 3.14096 D15 -0.00758 0.00027 0.00000 0.00369 0.00370 -0.00389 D16 3.12559 0.00033 0.00000 0.00647 0.00647 3.13206 D17 3.13762 -0.00009 0.00000 0.00361 0.00362 3.14124 D18 -0.01239 -0.00003 0.00000 0.00640 0.00639 -0.00600 D19 0.00999 -0.00032 0.00000 -0.00614 -0.00615 0.00384 D20 -3.13052 -0.00016 0.00000 -0.00801 -0.00803 -3.13854 D21 -3.12219 -0.00039 0.00000 -0.00925 -0.00925 -3.13144 D22 0.02048 -0.00023 0.00000 -0.01112 -0.01112 0.00936 D23 -0.08615 -0.00044 0.00000 0.01056 0.01056 -0.07558 D24 2.04098 0.00014 0.00000 0.01775 0.01776 2.05874 D25 -2.23588 0.00003 0.00000 0.01381 0.01382 -2.22206 D26 3.06393 -0.00029 0.00000 0.00903 0.00903 3.07296 D27 -1.09213 0.00029 0.00000 0.01622 0.01623 -1.07591 D28 0.91420 0.00018 0.00000 0.01228 0.01229 0.92648 D29 0.00660 0.00011 0.00000 0.00197 0.00197 0.00857 D30 -3.12812 0.00006 0.00000 -0.00204 -0.00204 -3.13015 D31 3.13920 -0.00005 0.00000 0.00360 0.00360 -3.14039 D32 0.00448 -0.00009 0.00000 -0.00041 -0.00041 0.00407 D33 0.12820 0.00042 0.00000 -0.02080 -0.02080 0.10740 D34 2.26947 0.00019 0.00000 -0.02364 -0.02365 2.24583 D35 -1.99218 0.00019 0.00000 -0.02361 -0.02361 -2.01579 D36 -1.98630 0.00001 0.00000 -0.02869 -0.02869 -2.01499 D37 0.15498 -0.00021 0.00000 -0.03153 -0.03154 0.12344 D38 2.17650 -0.00021 0.00000 -0.03150 -0.03150 2.14500 D39 2.27073 0.00016 0.00000 -0.02329 -0.02329 2.24744 D40 -1.87118 -0.00007 0.00000 -0.02613 -0.02614 -1.89731 D41 0.15035 -0.00007 0.00000 -0.02610 -0.02610 0.12425 D42 3.03992 -0.00018 0.00000 -0.13251 -0.13250 2.90742 D43 -1.04352 0.00030 0.00000 -0.12681 -0.12682 -1.17034 D44 1.01208 -0.00010 0.00000 -0.13088 -0.13087 0.88120 D45 -0.10547 -0.00008 0.00000 0.02111 0.02111 -0.08436 D46 3.04613 0.00003 0.00000 0.02064 0.02063 3.06676 D47 -2.25035 -0.00004 0.00000 0.02265 0.02266 -2.22769 D48 0.90125 0.00008 0.00000 0.02218 0.02218 0.92343 D49 2.02888 0.00000 0.00000 0.02256 0.02256 2.05143 D50 -1.10271 0.00011 0.00000 0.02209 0.02208 -1.08063 D51 0.02657 -0.00025 0.00000 -0.00896 -0.00897 0.01760 D52 -3.12265 0.00001 0.00000 -0.00602 -0.00603 -3.12867 D53 -3.12560 -0.00038 0.00000 -0.00849 -0.00849 -3.13409 D54 0.00837 -0.00011 0.00000 -0.00555 -0.00555 0.00282 D55 0.02748 0.00026 0.00000 -0.00338 -0.00338 0.02410 D56 -3.12069 0.00030 0.00000 0.00045 0.00045 -3.12024 D57 -3.10682 0.00001 0.00000 -0.00618 -0.00619 -3.11301 D58 0.02819 0.00004 0.00000 -0.00236 -0.00236 0.02584 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.309733 0.001800 NO RMS Displacement 0.106375 0.001200 NO Predicted change in Energy=-2.419905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.582888 -1.769341 0.455481 2 8 0 -5.837315 -2.325141 0.133809 3 6 0 -6.233906 -1.787545 -1.106723 4 6 0 -5.163580 -0.851359 -1.576354 5 6 0 -4.185469 -0.838223 -0.647743 6 1 0 -5.244799 -0.318959 -2.524522 7 1 0 -3.245504 -0.286124 -0.619485 8 8 0 -7.304502 -2.156220 -1.551427 9 8 0 -4.075311 -2.120924 1.503551 10 6 0 1.661780 1.943564 1.518101 11 6 0 0.804721 1.564612 0.369951 12 6 0 1.516159 0.883911 -0.790150 13 6 0 2.944739 0.556836 -0.571867 14 6 0 3.622821 0.914592 0.529703 15 6 0 2.966505 1.639748 1.597501 16 1 0 0.969902 -0.065279 -1.046756 17 1 0 -0.003272 0.882514 0.755711 18 1 0 0.286027 2.488767 -0.006921 19 1 0 1.151261 2.495466 2.322610 20 1 0 3.429286 -0.000784 -1.388289 21 1 0 4.687026 0.669524 0.662191 22 1 0 3.576878 1.924666 2.467190 23 1 0 1.451977 1.545284 -1.699186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409246 0.000000 3 C 2.273032 1.408976 0.000000 4 C 2.303963 2.355973 1.497530 0.000000 5 C 1.497340 2.355918 2.303903 1.348774 0.000000 6 H 3.379668 3.382686 2.268310 1.090445 2.216780 7 H 2.268056 3.382680 3.379676 2.216778 1.090479 8 O 3.403607 2.240802 1.216495 2.507356 3.504588 9 O 1.216428 2.241106 3.403558 3.504559 2.507095 10 C 7.342392 8.739253 9.118812 7.998299 6.827850 11 C 6.336315 7.700817 7.934720 6.726487 5.631279 12 C 6.766811 8.076218 8.203682 6.946092 5.957733 13 C 7.945546 9.269749 9.488398 8.290768 7.265796 14 C 8.633810 10.007337 10.350580 9.206242 8.088766 15 C 8.361785 9.765756 10.183650 9.076191 7.895074 16 H 5.999502 7.269038 7.407067 6.206286 5.228240 17 H 5.300505 6.686693 7.029841 5.922298 4.735122 18 H 6.484723 7.790304 7.874385 6.581624 5.610150 19 H 7.386151 8.767514 9.200283 8.141276 6.958244 20 H 8.409650 9.674157 9.831026 8.636908 7.696375 21 H 9.587602 10.954861 11.332829 10.215606 9.094525 22 H 9.180112 10.589267 11.081735 10.022583 8.808541 23 H 7.214494 8.454220 8.398306 7.037370 6.210268 6 7 8 9 10 6 H 0.000000 7 H 2.761779 0.000000 8 O 2.926572 4.565221 0.000000 9 O 4.565102 2.926149 4.445426 0.000000 10 C 8.316408 5.798468 10.325912 7.030967 0.000000 11 C 6.965809 4.561637 9.126652 6.219561 1.482027 12 C 7.082760 4.906276 9.360877 6.749418 2.544032 13 C 8.464538 6.247556 10.647401 7.794797 2.817262 14 C 9.459631 7.066558 11.539818 8.332105 2.425159 15 C 9.394313 6.871177 11.393802 7.983649 1.341982 16 H 6.393015 4.242756 8.549415 6.015307 3.330562 17 H 6.298973 3.710653 8.238006 5.114822 2.116475 18 H 6.694152 4.532877 9.032029 6.523193 2.125002 19 H 8.504426 5.977015 10.399341 7.021323 1.101118 20 H 8.753970 6.724976 10.949280 8.317253 3.918121 21 H 10.477280 8.092033 12.517256 9.234340 3.392326 22 H 10.381379 7.807692 12.296640 8.709271 2.137458 23 H 7.000241 5.156175 9.507833 7.365427 3.248628 11 12 13 14 15 11 C 0.000000 12 C 1.521623 0.000000 13 C 2.546039 1.481710 0.000000 14 C 2.896505 2.486157 1.342104 0.000000 15 C 2.487135 2.894076 2.424733 1.448032 0.000000 16 H 2.165846 1.124813 2.124271 3.237800 3.726344 17 H 1.125576 2.167571 3.249508 3.633272 3.178301 18 H 1.124783 2.168464 3.334706 3.728295 3.237277 19 H 2.190767 3.524137 3.918271 3.438356 2.133811 20 H 3.525651 2.191006 1.101032 2.134025 3.438089 21 H 3.994858 3.494232 2.138028 1.100065 2.185482 22 H 3.494697 3.992493 3.392113 2.185456 1.100042 23 H 2.168096 1.126002 2.115707 3.174632 3.629169 16 17 18 19 20 16 H 0.000000 17 H 2.257049 0.000000 18 H 2.841143 1.801486 0.000000 19 H 4.235911 2.527793 2.485033 0.000000 20 H 2.483822 4.142392 4.241004 5.019107 0.000000 21 H 4.156615 4.696064 4.808965 4.311925 2.497137 22 H 4.806665 4.102770 4.155615 2.496064 4.312060 23 H 1.803323 2.929767 2.261274 4.143443 2.529177 21 22 23 21 H 0.000000 22 H 2.462891 0.000000 23 H 4.099830 4.692316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.015646 -0.909655 -0.266689 2 8 0 -4.414701 -0.777139 -0.371845 3 6 0 -4.754368 0.511188 0.086468 4 6 0 -3.494990 1.211774 0.493581 5 6 0 -2.463716 0.367393 0.286979 6 1 0 -3.506288 2.233061 0.875570 7 1 0 -1.395388 0.501401 0.459785 8 8 0 -5.933375 0.810369 0.069333 9 8 0 -2.532813 -1.968190 -0.621757 10 6 0 4.207633 -0.869788 1.049886 11 6 0 3.135005 0.131938 0.843929 12 6 0 3.415491 1.194352 -0.208659 13 6 0 4.658754 1.015298 -0.994596 14 6 0 5.551739 0.043647 -0.750230 15 6 0 5.326228 -0.916520 0.309969 16 1 0 2.547485 1.238668 -0.922666 17 1 0 2.196735 -0.423139 0.563819 18 1 0 2.924067 0.634501 1.827835 19 1 0 4.024732 -1.593260 1.859574 20 1 0 4.814026 1.747714 -1.801893 21 1 0 6.473610 -0.060436 -1.341385 22 1 0 6.101870 -1.678243 0.478050 23 1 0 3.469485 2.201658 0.291640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9917870 0.1555138 0.1502225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.8834425289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.017774 0.001242 0.001132 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936309061945E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9979 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 -0.000215421 0.000042813 0.000106836 2 8 0.000024539 0.000062693 0.000187199 3 6 0.000115789 -0.000362324 -0.000241102 4 6 0.000104476 -0.000169947 0.000003827 5 6 0.000019642 -0.000022055 -0.000104758 6 1 -0.000137326 0.000255155 0.000113861 7 1 -0.000029715 -0.000075805 -0.000064218 8 8 -0.000069667 0.000184546 -0.000092715 9 8 0.000132832 0.000070897 0.000077209 10 6 -0.000121739 0.000670299 -0.000182074 11 6 0.000330447 -0.000753159 0.000441292 12 6 -0.000163705 0.000715836 -0.000446389 13 6 0.000123315 -0.000177465 0.000275350 14 6 -0.000195759 -0.000400833 0.000080068 15 6 -0.000023225 0.000099309 -0.000061572 16 1 0.000068932 -0.000049049 -0.000059183 17 1 -0.000159968 -0.000141037 0.000172409 18 1 0.000247680 0.000065565 -0.000161800 19 1 0.000002539 -0.000164546 0.000122298 20 1 0.000056920 0.000152884 -0.000076097 21 1 -0.000037107 -0.000032605 -0.000005282 22 1 0.000044172 0.000107969 -0.000042334 23 1 -0.000117651 -0.000079143 -0.000042826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753159 RMS 0.000217979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302515 RMS 0.000105537 Search for a saddle point. Step number 87 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 85 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 --- -0.00006 0.00163 0.00578 0.00944 0.01195 Eigenvalues --- 0.01538 0.01673 0.02253 0.02728 0.03014 Eigenvalues --- 0.03344 0.03570 0.03954 0.04276 0.04504 Eigenvalues --- 0.05546 0.06327 0.07300 0.08063 0.08971 Eigenvalues --- 0.09680 0.10463 0.11333 0.11625 0.12077 Eigenvalues --- 0.12513 0.12873 0.13426 0.15576 0.16160 Eigenvalues --- 0.18420 0.19089 0.21894 0.22258 0.26044 Eigenvalues --- 0.29488 0.30238 0.32034 0.32922 0.34116 Eigenvalues --- 0.35065 0.35675 0.35910 0.36322 0.36573 Eigenvalues --- 0.37000 0.37426 0.38784 0.42254 0.44346 Eigenvalues --- 0.44945 0.47132 0.51943 0.54322 0.61816 Eigenvalues --- 0.72964 0.76126 0.79344 0.94068 1.18736 Eigenvalues --- 1.37441 3.72256 6.14849 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.46364 -0.45493 -0.45274 0.36850 0.24777 D3 D41 D38 D40 D37 1 -0.20100 -0.09532 -0.09503 -0.09295 -0.09266 RFO step: Lambda0=6.207325425D-06 Lambda=-1.43174818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10252944 RMS(Int)= 0.00176171 Iteration 2 RMS(Cart)= 0.00366735 RMS(Int)= 0.00024512 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00024510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 0.00006 0.00000 0.00023 0.00018 2.66327 R2 2.82956 0.00004 0.00000 0.00003 -0.00004 2.82953 R3 2.29871 0.00010 0.00000 -0.00005 -0.00005 2.29866 R4 10.01650 0.00006 0.00000 -0.10637 -0.10637 9.91013 R5 2.66258 0.00022 0.00000 0.00017 0.00020 2.66277 R6 2.82992 -0.00005 0.00000 0.00003 0.00011 2.83003 R7 2.29884 0.00004 0.00000 -0.00001 -0.00001 2.29883 R8 2.54881 -0.00009 0.00000 -0.00012 -0.00010 2.54871 R9 2.06064 0.00004 0.00000 -0.00001 -0.00001 2.06063 R10 2.06071 -0.00007 0.00000 -0.00002 -0.00002 2.06069 R11 2.80063 -0.00007 0.00000 -0.00001 -0.00002 2.80060 R12 2.53598 -0.00006 0.00000 0.00005 0.00005 2.53603 R13 2.08081 0.00001 0.00000 -0.00002 -0.00002 2.08080 R14 2.87545 0.00000 0.00000 0.00035 0.00034 2.87579 R15 2.12703 0.00030 0.00000 0.00019 0.00019 2.12722 R16 2.12553 -0.00001 0.00000 -0.00023 -0.00023 2.12530 R17 2.80003 0.00011 0.00000 0.00014 0.00013 2.80016 R18 2.12559 0.00002 0.00000 0.00006 0.00006 2.12565 R19 2.12783 -0.00001 0.00000 -0.00007 -0.00007 2.12777 R20 2.53621 -0.00011 0.00000 -0.00010 -0.00009 2.53612 R21 2.08065 0.00000 0.00000 -0.00007 -0.00007 2.08058 R22 2.73638 0.00004 0.00000 0.00013 0.00014 2.73653 R23 2.07882 -0.00003 0.00000 0.00002 0.00002 2.07884 R24 2.07878 0.00002 0.00000 0.00001 0.00001 2.07879 A1 1.88950 -0.00004 0.00000 0.00026 0.00045 1.88995 A2 2.04216 0.00012 0.00000 -0.00055 -0.00080 2.04136 A3 2.93789 0.00000 0.00000 -0.02337 -0.02362 2.91426 A4 2.35152 -0.00007 0.00000 0.00029 0.00035 2.35187 A5 1.04870 0.00004 0.00000 -0.02264 -0.02218 1.02652 A6 1.30288 -0.00011 0.00000 0.02309 0.02281 1.32570 A7 1.87658 -0.00002 0.00000 -0.00041 -0.00055 1.87603 A8 1.88963 -0.00004 0.00000 0.00023 0.00026 1.88990 A9 2.04198 0.00022 0.00000 0.00029 0.00028 2.04226 A10 2.35157 -0.00018 0.00000 -0.00052 -0.00054 2.35103 A11 1.88440 0.00005 0.00000 0.00000 0.00001 1.88441 A12 2.12313 -0.00002 0.00000 0.00014 0.00013 2.12326 A13 2.27564 -0.00003 0.00000 -0.00012 -0.00013 2.27551 A14 1.88466 0.00006 0.00000 -0.00008 -0.00019 1.88447 A15 2.12295 0.00000 0.00000 -0.00039 -0.00033 2.12262 A16 2.27557 -0.00006 0.00000 0.00046 0.00052 2.27609 A17 2.15339 -0.00016 0.00000 -0.00061 -0.00065 2.15274 A18 2.01094 0.00014 0.00000 0.00041 0.00043 2.01137 A19 2.11883 0.00002 0.00000 0.00018 0.00020 2.11903 A20 2.02045 0.00027 0.00000 -0.00044 -0.00050 2.01994 A21 1.88029 -0.00008 0.00000 0.00011 0.00013 1.88042 A22 1.89249 -0.00012 0.00000 0.00074 0.00075 1.89324 A23 1.90269 0.00009 0.00000 -0.00122 -0.00121 1.90148 A24 1.90468 -0.00029 0.00000 -0.00093 -0.00091 1.90377 A25 1.85637 0.00012 0.00000 0.00200 0.00199 1.85836 A26 2.02330 -0.00024 0.00000 -0.00074 -0.00082 2.02248 A27 1.90114 0.00014 0.00000 -0.00035 -0.00033 1.90082 A28 1.90297 0.00006 0.00000 0.00071 0.00073 1.90369 A29 1.89184 -0.00007 0.00000 -0.00002 0.00000 1.89184 A30 1.87921 0.00021 0.00000 0.00044 0.00046 1.87967 A31 1.85855 -0.00008 0.00000 0.00003 0.00002 1.85857 A32 2.15220 0.00002 0.00000 -0.00056 -0.00061 2.15159 A33 2.01182 0.00000 0.00000 0.00025 0.00027 2.01209 A34 2.11913 -0.00002 0.00000 0.00029 0.00031 2.11944 A35 2.10569 0.00009 0.00000 0.00014 0.00012 2.10581 A36 2.12732 -0.00007 0.00000 -0.00007 -0.00006 2.12726 A37 2.05017 -0.00003 0.00000 -0.00007 -0.00006 2.05011 A38 2.10646 -0.00001 0.00000 -0.00002 -0.00004 2.10641 A39 2.12657 0.00001 0.00000 0.00000 0.00001 2.12658 A40 2.05016 0.00000 0.00000 0.00002 0.00003 2.05019 A41 2.69980 -0.00001 0.00000 -0.01031 -0.01031 2.68949 D1 0.00010 0.00001 0.00000 -0.00431 -0.00358 -0.00348 D2 -3.14052 0.00002 0.00000 -0.00577 -0.00581 3.13685 D3 0.05298 0.00001 0.00000 0.07702 0.07655 0.12953 D4 -0.00259 0.00007 0.00000 0.00380 0.00301 0.00041 D5 3.13971 -0.00001 0.00000 0.00429 0.00352 -3.13996 D6 3.13778 0.00007 0.00000 0.00563 0.00580 -3.13960 D7 -0.00310 -0.00001 0.00000 0.00613 0.00631 0.00321 D8 -3.13185 0.00007 0.00000 0.02431 0.02562 -3.10624 D9 0.01045 -0.00001 0.00000 0.02481 0.02612 0.03657 D10 -0.14884 0.00002 0.00000 -0.10220 -0.10189 -0.25073 D11 -0.09091 0.00001 0.00000 -0.01233 -0.01211 -0.10301 D12 3.04071 0.00001 0.00000 -0.02602 -0.02654 3.01416 D13 0.00218 -0.00009 0.00000 0.00330 0.00288 0.00506 D14 3.14096 0.00010 0.00000 0.00434 0.00407 -3.13815 D15 -0.00389 0.00013 0.00000 -0.00093 -0.00101 -0.00490 D16 3.13206 0.00021 0.00000 0.00103 0.00129 3.13335 D17 3.14124 -0.00010 0.00000 -0.00224 -0.00251 3.13873 D18 -0.00600 -0.00003 0.00000 -0.00027 -0.00022 -0.00621 D19 0.00384 -0.00012 0.00000 -0.00170 -0.00119 0.00266 D20 -3.13854 -0.00003 0.00000 -0.00226 -0.00175 -3.14030 D21 -3.13144 -0.00020 0.00000 -0.00390 -0.00375 -3.13519 D22 0.00936 -0.00012 0.00000 -0.00446 -0.00432 0.00504 D23 -0.07558 -0.00024 0.00000 -0.01708 -0.01708 -0.09266 D24 2.05874 0.00000 0.00000 -0.01889 -0.01889 2.03984 D25 -2.22206 0.00004 0.00000 -0.01612 -0.01611 -2.23818 D26 3.07296 -0.00012 0.00000 -0.01452 -0.01452 3.05844 D27 -1.07591 0.00012 0.00000 -0.01633 -0.01633 -1.09224 D28 0.92648 0.00016 0.00000 -0.01356 -0.01355 0.91293 D29 0.00857 0.00001 0.00000 -0.00028 -0.00028 0.00830 D30 -3.13015 0.00004 0.00000 -0.00026 -0.00026 -3.13042 D31 -3.14039 -0.00012 0.00000 -0.00299 -0.00299 3.13981 D32 0.00407 -0.00009 0.00000 -0.00298 -0.00298 0.00109 D33 0.10740 0.00026 0.00000 0.02447 0.02447 0.13187 D34 2.24583 0.00010 0.00000 0.02363 0.02362 2.26945 D35 -2.01579 0.00011 0.00000 0.02386 0.02387 -1.99193 D36 -2.01499 0.00010 0.00000 0.02559 0.02559 -1.98940 D37 0.12344 -0.00006 0.00000 0.02475 0.02474 0.14818 D38 2.14500 -0.00005 0.00000 0.02498 0.02499 2.16999 D39 2.24744 0.00006 0.00000 0.02439 0.02438 2.27182 D40 -1.89731 -0.00010 0.00000 0.02354 0.02353 -1.87378 D41 0.12425 -0.00009 0.00000 0.02378 0.02378 0.14803 D42 2.90742 -0.00015 0.00000 0.12985 0.12988 3.03729 D43 -1.17034 0.00019 0.00000 0.12858 0.12856 -1.04179 D44 0.88120 -0.00003 0.00000 0.12795 0.12794 1.00915 D45 -0.08436 -0.00006 0.00000 -0.01701 -0.01701 -0.10137 D46 3.06676 -0.00001 0.00000 -0.01471 -0.01471 3.05205 D47 -2.22769 -0.00002 0.00000 -0.01600 -0.01600 -2.24369 D48 0.92343 0.00003 0.00000 -0.01370 -0.01369 0.90974 D49 2.05143 0.00001 0.00000 -0.01625 -0.01626 2.03518 D50 -1.08063 0.00006 0.00000 -0.01395 -0.01396 -1.09459 D51 0.01760 -0.00015 0.00000 -0.00036 -0.00036 0.01724 D52 -3.12867 0.00001 0.00000 0.00047 0.00047 -3.12820 D53 -3.13409 -0.00020 0.00000 -0.00280 -0.00280 -3.13689 D54 0.00282 -0.00004 0.00000 -0.00197 -0.00197 0.00086 D55 0.02410 0.00019 0.00000 0.00987 0.00987 0.03397 D56 -3.12024 0.00016 0.00000 0.00986 0.00986 -3.11038 D57 -3.11301 0.00003 0.00000 0.00907 0.00907 -3.10394 D58 0.02584 0.00001 0.00000 0.00906 0.00906 0.03490 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.379668 0.001800 NO RMS Displacement 0.103154 0.001200 NO Predicted change in Energy=-1.520019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548801 -1.723720 0.495552 2 8 0 -5.796542 -2.275122 0.141523 3 6 0 -6.125236 -1.790717 -1.140202 4 6 0 -5.016073 -0.897512 -1.603566 5 6 0 -4.081691 -0.856093 -0.631834 6 1 0 -5.043887 -0.409072 -2.578097 7 1 0 -3.132522 -0.321196 -0.586167 8 8 0 -7.182196 -2.159825 -1.616059 9 8 0 -4.100192 -2.028349 1.584395 10 6 0 1.669634 1.957460 1.532463 11 6 0 0.761293 1.620687 0.410914 12 6 0 1.409237 0.927468 -0.778832 13 6 0 2.822538 0.520111 -0.599075 14 6 0 3.547238 0.834573 0.485840 15 6 0 2.959903 1.590573 1.572356 16 1 0 0.807160 0.014156 -1.040831 17 1 0 -0.055844 0.961721 0.817354 18 1 0 0.263539 2.565916 0.059280 19 1 0 1.210451 2.530941 2.352654 20 1 0 3.254743 -0.057826 -1.430567 21 1 0 4.599317 0.530506 0.589969 22 1 0 3.609709 1.845290 2.422638 23 1 0 1.360762 1.609617 -1.673329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409340 0.000000 3 C 2.272735 1.409079 0.000000 4 C 2.303750 2.356327 1.497587 0.000000 5 C 1.497320 2.356361 2.303917 1.348721 0.000000 6 H 3.379456 3.383040 2.268436 1.090438 2.216661 7 H 2.267826 3.382952 3.379761 2.216981 1.090469 8 O 3.403507 2.241076 1.216489 2.507126 3.504504 9 O 1.216399 2.240621 3.403042 3.504387 2.507229 10 C 7.300356 8.694438 9.052732 7.917337 6.758550 11 C 6.276091 7.632503 7.840148 6.616450 5.538615 12 C 6.644627 7.938948 8.017943 6.730182 5.775205 13 C 7.782649 9.091224 9.257181 8.028853 7.040127 14 C 8.490630 9.853679 10.153468 8.983097 7.893548 15 C 8.277963 9.678131 10.066322 8.938302 7.773588 16 H 5.836695 7.088557 7.164186 5.920967 4.982517 17 H 5.244217 6.624916 6.945895 5.824215 4.648875 18 H 6.461418 7.756739 7.825308 6.529524 5.573940 19 H 7.397294 8.779824 9.202667 8.134837 6.956000 20 H 8.208559 9.450589 9.543125 8.315131 7.422834 21 H 9.422235 10.777130 11.108447 9.965267 8.875548 22 H 9.111135 10.519451 10.985606 9.906432 8.705453 23 H 7.123069 8.343374 8.239336 6.852341 6.065042 6 7 8 9 10 6 H 0.000000 7 H 2.762032 0.000000 8 O 2.926264 4.565205 0.000000 9 O 4.564970 2.926106 4.445103 0.000000 10 C 8.220008 5.722025 10.257686 7.012864 0.000000 11 C 6.837706 4.463953 9.027730 6.190845 1.482016 12 C 6.831289 4.714219 9.167609 6.683974 2.543771 13 C 8.164591 6.014208 10.407258 7.693269 2.817555 14 C 9.205530 6.863250 11.336012 8.239317 2.425220 15 C 9.235014 6.740306 11.273582 7.933580 1.342011 16 H 6.064409 3.979984 8.299813 5.928385 3.337984 17 H 6.187789 3.616863 8.151714 5.087791 2.116637 18 H 6.631371 4.503914 8.976545 6.517315 2.125463 19 H 8.489566 5.969319 10.401466 7.041327 1.101110 20 H 8.384954 6.448219 10.648122 8.189507 3.918353 21 H 10.193666 7.867021 12.284482 9.122395 3.392276 22 H 10.245693 7.694430 12.199067 8.668928 2.137495 23 H 6.775931 5.009946 9.337778 7.325953 3.239368 11 12 13 14 15 11 C 0.000000 12 C 1.521801 0.000000 13 C 2.545599 1.481780 0.000000 14 C 2.895700 2.485774 1.342057 0.000000 15 C 2.486713 2.893502 2.424844 1.448108 0.000000 16 H 2.165781 1.124846 2.124355 3.242196 3.734721 17 H 1.125674 2.166897 3.238267 3.620534 3.171784 18 H 1.124662 2.167848 3.341740 3.736600 3.242079 19 H 2.191041 3.523754 3.918541 3.438493 2.133950 20 H 3.525017 2.191222 1.100995 2.134137 3.438268 21 H 3.993867 3.493966 2.137961 1.100077 2.185521 22 H 3.494417 3.991727 3.392122 2.185553 1.100049 23 H 2.168768 1.125967 2.116089 3.169129 3.618299 16 17 18 19 20 16 H 0.000000 17 H 2.257323 0.000000 18 H 2.831474 1.802810 0.000000 19 H 4.244124 2.534384 2.481417 0.000000 20 H 2.479463 4.129480 4.248643 5.019323 0.000000 21 H 4.160118 4.680616 4.819076 4.311984 2.497314 22 H 4.816944 4.098037 4.159521 2.496288 4.312196 23 H 1.803336 2.937694 2.262817 4.132792 2.535047 21 22 23 21 H 0.000000 22 H 2.463058 0.000000 23 H 4.095758 4.678702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.976127 -0.936970 -0.259737 2 8 0 -4.372292 -0.770347 -0.355641 3 6 0 -4.673709 0.535761 0.078795 4 6 0 -3.392352 1.212687 0.456497 5 6 0 -2.385286 0.337857 0.257653 6 1 0 -3.373460 2.241394 0.817693 7 1 0 -1.311781 0.448193 0.414290 8 8 0 -5.844914 0.864467 0.070024 9 8 0 -2.525570 -2.017165 -0.591107 10 6 0 4.213463 -0.916343 1.006981 11 6 0 3.108390 0.066120 0.907216 12 6 0 3.315315 1.194018 -0.093236 13 6 0 4.508738 1.075760 -0.963540 14 6 0 5.430817 0.110986 -0.821771 15 6 0 5.288750 -0.901087 0.204163 16 1 0 2.404388 1.271675 -0.748569 17 1 0 2.172449 -0.496890 0.634864 18 1 0 2.930286 0.506894 1.926461 19 1 0 4.092508 -1.681251 1.789751 20 1 0 4.601638 1.848935 -1.741845 21 1 0 6.315108 0.052110 -1.473486 22 1 0 6.090273 -1.649233 0.293301 23 1 0 3.392812 2.169810 0.463204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9463178 0.1605858 0.1545085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 385.0390842327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012712 -0.001555 -0.000494 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936380390730E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9979 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 -0.000302629 -0.000010928 0.000224818 2 8 0.000041146 0.000314311 -0.000087672 3 6 0.000072483 -0.000351026 -0.000174885 4 6 0.000023989 -0.000081927 0.000064962 5 6 0.000031544 -0.000146272 -0.000030744 6 1 -0.000104659 0.000166615 0.000042435 7 1 -0.000052888 -0.000022596 -0.000062993 8 8 -0.000054672 0.000097759 -0.000103569 9 8 0.000291079 0.000016264 0.000118032 10 6 -0.000080474 0.000610179 -0.000158424 11 6 0.000373216 -0.000953969 0.000190734 12 6 -0.000135721 0.000628435 -0.000343134 13 6 0.000059710 -0.000140266 0.000190184 14 6 -0.000116356 -0.000251261 0.000097173 15 6 -0.000036435 0.000025343 -0.000021234 16 1 0.000044788 0.000030818 -0.000070559 17 1 -0.000189471 0.000051085 0.000257187 18 1 0.000126157 0.000013265 -0.000099018 19 1 0.000009407 -0.000107012 0.000073845 20 1 0.000060009 0.000106026 -0.000049189 21 1 -0.000031988 -0.000020205 -0.000003469 22 1 0.000038856 0.000065700 -0.000033795 23 1 -0.000067091 -0.000040340 -0.000020686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953969 RMS 0.000207493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262615 RMS 0.000100333 Search for a saddle point. Step number 88 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 84 86 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 --- -0.00005 0.00144 0.00576 0.01023 0.01182 Eigenvalues --- 0.01537 0.01688 0.02255 0.02707 0.03000 Eigenvalues --- 0.03344 0.03571 0.03957 0.04270 0.04499 Eigenvalues --- 0.05549 0.06323 0.07318 0.08064 0.08970 Eigenvalues --- 0.09684 0.10503 0.11375 0.11687 0.12088 Eigenvalues --- 0.12542 0.12889 0.13477 0.15583 0.16151 Eigenvalues --- 0.18472 0.19130 0.21904 0.22305 0.26116 Eigenvalues --- 0.29524 0.30247 0.32036 0.32930 0.34146 Eigenvalues --- 0.35069 0.35678 0.35916 0.36433 0.36598 Eigenvalues --- 0.37002 0.37453 0.38792 0.42309 0.44380 Eigenvalues --- 0.44982 0.47162 0.51945 0.54326 0.62180 Eigenvalues --- 0.73203 0.76129 0.79361 0.94389 1.18747 Eigenvalues --- 1.37754 3.79720 6.16829 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 0.46305 0.45534 0.45431 -0.37084 -0.23940 D3 D38 D41 D37 D40 1 0.19169 0.09600 0.09543 0.09368 0.09311 RFO step: Lambda0=1.206788425D-06 Lambda=-9.35924226D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06553845 RMS(Int)= 0.00091688 Iteration 2 RMS(Cart)= 0.00171703 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66327 0.00006 0.00000 0.00061 0.00061 2.66388 R2 2.82953 0.00001 0.00000 0.00022 0.00022 2.82975 R3 2.29866 0.00021 0.00000 0.00032 0.00032 2.29899 R4 9.91013 0.00006 0.00000 0.06121 0.06121 9.97134 R5 2.66277 0.00009 0.00000 0.00001 0.00001 2.66278 R6 2.83003 -0.00009 0.00000 -0.00063 -0.00063 2.82940 R7 2.29883 0.00006 0.00000 -0.00008 -0.00008 2.29875 R8 2.54871 -0.00001 0.00000 -0.00042 -0.00042 2.54830 R9 2.06063 0.00004 0.00000 0.00028 0.00028 2.06091 R10 2.06069 -0.00006 0.00000 -0.00041 -0.00041 2.06028 R11 2.80060 -0.00004 0.00000 -0.00009 -0.00009 2.80052 R12 2.53603 -0.00006 0.00000 -0.00050 -0.00050 2.53553 R13 2.08080 0.00000 0.00000 -0.00011 -0.00011 2.08068 R14 2.87579 -0.00005 0.00000 -0.00014 -0.00014 2.87564 R15 2.12722 0.00025 0.00000 0.00058 0.00058 2.12780 R16 2.12530 -0.00001 0.00000 0.00038 0.00038 2.12568 R17 2.80016 0.00011 0.00000 0.00035 0.00035 2.80050 R18 2.12565 -0.00003 0.00000 0.00046 0.00046 2.12611 R19 2.12777 -0.00001 0.00000 -0.00032 -0.00032 2.12745 R20 2.53612 -0.00004 0.00000 -0.00009 -0.00008 2.53604 R21 2.08058 0.00001 0.00000 0.00003 0.00003 2.08061 R22 2.73653 0.00000 0.00000 0.00030 0.00030 2.73683 R23 2.07884 -0.00003 0.00000 -0.00007 -0.00007 2.07877 R24 2.07879 0.00001 0.00000 0.00005 0.00005 2.07884 A1 1.88995 -0.00017 0.00000 -0.00146 -0.00146 1.88849 A2 2.04136 0.00026 0.00000 0.00216 0.00216 2.04352 A3 2.91426 -0.00010 0.00000 -0.00260 -0.00261 2.91165 A4 2.35187 -0.00009 0.00000 -0.00070 -0.00071 2.35117 A5 1.02652 0.00007 0.00000 -0.00163 -0.00162 1.02490 A6 1.32570 -0.00016 0.00000 0.00080 0.00080 1.32650 A7 1.87603 0.00015 0.00000 0.00093 0.00093 1.87696 A8 1.88990 -0.00012 0.00000 -0.00039 -0.00039 1.88951 A9 2.04226 0.00021 0.00000 0.00108 0.00108 2.04334 A10 2.35103 -0.00009 0.00000 -0.00069 -0.00069 2.35034 A11 1.88441 0.00006 0.00000 0.00003 0.00002 1.88443 A12 2.12326 -0.00004 0.00000 -0.00019 -0.00019 2.12307 A13 2.27551 -0.00001 0.00000 0.00017 0.00017 2.27568 A14 1.88447 0.00009 0.00000 0.00091 0.00091 1.88538 A15 2.12262 0.00002 0.00000 -0.00036 -0.00036 2.12226 A16 2.27609 -0.00010 0.00000 -0.00055 -0.00055 2.27554 A17 2.15274 -0.00010 0.00000 -0.00027 -0.00028 2.15246 A18 2.01137 0.00010 0.00000 -0.00002 -0.00001 2.01136 A19 2.11903 0.00000 0.00000 0.00029 0.00029 2.11932 A20 2.01994 0.00021 0.00000 0.00142 0.00141 2.02135 A21 1.88042 -0.00015 0.00000 0.00177 0.00177 1.88218 A22 1.89324 -0.00009 0.00000 -0.00311 -0.00310 1.89014 A23 1.90148 0.00025 0.00000 0.00101 0.00101 1.90249 A24 1.90377 -0.00025 0.00000 -0.00217 -0.00217 1.90160 A25 1.85836 0.00002 0.00000 0.00113 0.00113 1.85949 A26 2.02248 -0.00020 0.00000 -0.00050 -0.00052 2.02196 A27 1.90082 0.00011 0.00000 0.00041 0.00041 1.90123 A28 1.90369 0.00005 0.00000 0.00073 0.00074 1.90443 A29 1.89184 -0.00004 0.00000 -0.00147 -0.00147 1.89038 A30 1.87967 0.00016 0.00000 0.00187 0.00187 1.88154 A31 1.85857 -0.00007 0.00000 -0.00111 -0.00111 1.85746 A32 2.15159 0.00003 0.00000 0.00042 0.00041 2.15200 A33 2.01209 0.00001 0.00000 0.00052 0.00052 2.01261 A34 2.11944 -0.00004 0.00000 -0.00094 -0.00093 2.11851 A35 2.10581 0.00005 0.00000 0.00028 0.00028 2.10609 A36 2.12726 -0.00004 0.00000 -0.00018 -0.00018 2.12708 A37 2.05011 -0.00001 0.00000 -0.00010 -0.00010 2.05001 A38 2.10641 -0.00002 0.00000 -0.00008 -0.00008 2.10633 A39 2.12658 0.00002 0.00000 0.00024 0.00024 2.12682 A40 2.05019 -0.00001 0.00000 -0.00016 -0.00016 2.05004 A41 2.68949 0.00003 0.00000 -0.00812 -0.00812 2.68137 D1 -0.00348 0.00004 0.00000 0.00058 0.00057 -0.00292 D2 3.13685 0.00007 0.00000 -0.00137 -0.00137 3.13548 D3 0.12953 0.00003 0.00000 -0.01526 -0.01525 0.11428 D4 0.00041 0.00004 0.00000 0.00201 0.00203 0.00244 D5 -3.13996 -0.00002 0.00000 0.00109 0.00111 -3.13886 D6 -3.13960 0.00000 0.00000 0.00446 0.00445 -3.13515 D7 0.00321 -0.00006 0.00000 0.00354 0.00353 0.00674 D8 -3.10624 0.00005 0.00000 -0.00170 -0.00173 -3.10796 D9 0.03657 -0.00001 0.00000 -0.00262 -0.00265 0.03392 D10 -0.25073 0.00004 0.00000 0.01448 0.01447 -0.23626 D11 -0.10301 0.00003 0.00000 -0.00292 -0.00292 -0.10593 D12 3.01416 -0.00001 0.00000 0.00158 0.00159 3.01575 D13 0.00506 -0.00010 0.00000 -0.00272 -0.00271 0.00235 D14 -3.13815 0.00004 0.00000 -0.00129 -0.00129 -3.13944 D15 -0.00490 0.00013 0.00000 0.00407 0.00407 -0.00083 D16 3.13335 0.00015 0.00000 0.00814 0.00814 3.14148 D17 3.13873 -0.00005 0.00000 0.00228 0.00228 3.14101 D18 -0.00621 -0.00002 0.00000 0.00635 0.00635 0.00014 D19 0.00266 -0.00010 0.00000 -0.00360 -0.00361 -0.00096 D20 -3.14030 -0.00004 0.00000 -0.00257 -0.00258 3.14030 D21 -3.13519 -0.00013 0.00000 -0.00816 -0.00816 3.13983 D22 0.00504 -0.00006 0.00000 -0.00713 -0.00713 -0.00209 D23 -0.09266 -0.00025 0.00000 0.00762 0.00763 -0.08504 D24 2.03984 0.00010 0.00000 0.01127 0.01128 2.05112 D25 -2.23818 0.00000 0.00000 0.01193 0.01193 -2.22624 D26 3.05844 -0.00016 0.00000 0.00797 0.00797 3.06641 D27 -1.09224 0.00020 0.00000 0.01162 0.01162 -1.08061 D28 0.91293 0.00010 0.00000 0.01228 0.01228 0.92521 D29 0.00830 0.00006 0.00000 -0.00230 -0.00229 0.00600 D30 -3.13042 0.00005 0.00000 -0.00285 -0.00285 -3.13327 D31 3.13981 -0.00004 0.00000 -0.00267 -0.00266 3.13714 D32 0.00109 -0.00005 0.00000 -0.00322 -0.00322 -0.00213 D33 0.13187 0.00023 0.00000 -0.01153 -0.01153 0.12034 D34 2.26945 0.00012 0.00000 -0.01351 -0.01351 2.25594 D35 -1.99193 0.00012 0.00000 -0.01420 -0.01420 -2.00613 D36 -1.98940 0.00009 0.00000 -0.01562 -0.01562 -2.00503 D37 0.14818 -0.00002 0.00000 -0.01760 -0.01761 0.13058 D38 2.16999 -0.00002 0.00000 -0.01830 -0.01830 2.15169 D39 2.27182 0.00006 0.00000 -0.01634 -0.01633 2.25549 D40 -1.87378 -0.00005 0.00000 -0.01831 -0.01832 -1.89210 D41 0.14803 -0.00005 0.00000 -0.01901 -0.01901 0.12902 D42 3.03729 -0.00016 0.00000 -0.08074 -0.08073 2.95656 D43 -1.04179 0.00016 0.00000 -0.07715 -0.07715 -1.11894 D44 1.00915 0.00001 0.00000 -0.07857 -0.07857 0.93058 D45 -0.10137 -0.00005 0.00000 0.01159 0.01159 -0.08978 D46 3.05205 -0.00001 0.00000 0.01159 0.01159 3.06364 D47 -2.24369 -0.00001 0.00000 0.01257 0.01257 -2.23112 D48 0.90974 0.00002 0.00000 0.01257 0.01257 0.92231 D49 2.03518 0.00000 0.00000 0.01365 0.01365 2.04883 D50 -1.09459 0.00004 0.00000 0.01365 0.01365 -1.08093 D51 0.01724 -0.00013 0.00000 -0.00630 -0.00631 0.01093 D52 -3.12820 0.00000 0.00000 -0.00397 -0.00397 -3.13217 D53 -3.13689 -0.00016 0.00000 -0.00630 -0.00630 3.14000 D54 0.00086 -0.00003 0.00000 -0.00397 -0.00397 -0.00311 D55 0.03397 0.00013 0.00000 0.00126 0.00126 0.03523 D56 -3.11038 0.00014 0.00000 0.00179 0.00179 -3.10858 D57 -3.10394 0.00001 0.00000 -0.00097 -0.00098 -3.10491 D58 0.03490 0.00001 0.00000 -0.00044 -0.00044 0.03446 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.187305 0.001800 NO RMS Displacement 0.065499 0.001200 NO Predicted change in Energy=-4.075482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.565756 -1.773751 0.470681 2 8 0 -5.822607 -2.306833 0.119544 3 6 0 -6.179823 -1.764101 -1.130796 4 6 0 -5.081646 -0.848918 -1.576009 5 6 0 -4.124115 -0.855361 -0.626512 6 1 0 -5.134502 -0.309955 -2.522637 7 1 0 -3.172978 -0.324581 -0.578976 8 8 0 -7.247264 -2.110522 -1.600168 9 8 0 -4.092163 -2.126231 1.534407 10 6 0 1.658698 1.958493 1.516837 11 6 0 0.776733 1.574089 0.389625 12 6 0 1.460341 0.881538 -0.780290 13 6 0 2.887568 0.535332 -0.581853 14 6 0 3.587642 0.891180 0.506386 15 6 0 2.960918 1.640593 1.575532 16 1 0 0.898447 -0.062007 -1.024880 17 1 0 -0.027962 0.899316 0.795804 18 1 0 0.259290 2.499761 0.014529 19 1 0 1.168837 2.524160 2.324531 20 1 0 3.352566 -0.033084 -1.402164 21 1 0 4.649289 0.628883 0.625504 22 1 0 3.591879 1.932012 2.428250 23 1 0 1.389144 1.539575 -1.690968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409662 0.000000 3 C 2.273772 1.409082 0.000000 4 C 2.304431 2.355724 1.497253 0.000000 5 C 1.497437 2.355471 2.303486 1.348500 0.000000 6 H 3.380256 3.382622 2.268140 1.090587 2.216674 7 H 2.267533 3.381980 3.379030 2.216307 1.090252 8 O 3.404750 2.241784 1.216449 2.506418 3.503926 9 O 1.216571 2.242518 3.404816 3.505038 2.507130 10 C 7.332661 8.724411 9.072491 7.929659 6.778839 11 C 6.305298 7.660665 7.864405 6.637415 5.563549 12 C 6.702934 8.001046 8.092859 6.813607 5.850352 13 C 7.873483 9.188961 9.370503 8.149409 7.148407 14 C 8.577938 9.946342 10.253500 9.084100 7.987807 15 C 8.338421 9.739219 10.122712 8.989589 7.827930 16 H 5.918132 7.177849 7.280814 6.056772 5.100415 17 H 5.276605 6.656923 6.975026 5.849918 4.677643 18 H 6.461582 7.752667 7.807334 6.501466 5.557159 19 H 7.402320 8.779564 9.183206 8.103111 6.938671 20 H 8.320894 9.574409 9.692084 8.475360 7.561649 21 H 9.524372 10.887379 11.228564 10.085715 8.985719 22 H 9.171246 10.579719 11.036948 9.949758 8.754289 23 H 7.149244 8.371509 8.277520 6.898496 6.104492 6 7 8 9 10 6 H 0.000000 7 H 2.761451 0.000000 8 O 2.925194 4.564234 0.000000 9 O 4.565626 2.925275 4.447524 0.000000 10 C 8.222578 5.740205 10.275640 7.053913 0.000000 11 C 6.853728 4.488134 9.050976 6.221660 1.481971 12 C 6.924405 4.791961 9.243755 6.725682 2.544793 13 C 8.296672 6.121248 10.523894 7.763963 2.817802 14 C 9.310935 6.954284 11.438662 8.315107 2.425076 15 C 9.280919 6.791796 11.329736 7.996037 1.341746 16 H 6.221031 4.104177 8.419025 5.976384 3.334776 17 H 6.208957 3.644046 8.180351 5.120274 2.118152 18 H 6.589743 4.484375 8.956021 6.530312 2.123263 19 H 8.441524 5.949540 10.378550 7.066014 1.101051 20 H 8.565187 6.583716 10.803303 8.272164 3.918690 21 H 10.320600 7.971682 12.409107 9.210307 3.392045 22 H 10.280439 7.739438 12.249786 8.735719 2.137419 23 H 6.831574 5.052184 9.376514 7.340703 3.246254 11 12 13 14 15 11 C 0.000000 12 C 1.521725 0.000000 13 C 2.545272 1.481963 0.000000 14 C 2.895032 2.486170 1.342012 0.000000 15 C 2.486255 2.894442 2.425137 1.448266 0.000000 16 H 2.166206 1.125089 2.123603 3.238072 3.730251 17 H 1.125982 2.167818 3.245110 3.627178 3.176613 18 H 1.124861 2.166312 3.335041 3.729261 3.236309 19 H 2.190945 3.524641 3.918742 3.438444 2.133834 20 H 3.525397 2.191752 1.101013 2.133563 3.438205 21 H 3.993213 3.494207 2.137785 1.100038 2.185568 22 H 3.494159 3.992703 3.392268 2.185614 1.100075 23 H 2.169125 1.125796 2.117525 3.175244 3.626389 16 17 18 19 20 16 H 0.000000 17 H 2.257713 0.000000 18 H 2.837525 1.803976 0.000000 19 H 4.240274 2.531689 2.482736 0.000000 20 H 2.483119 4.138647 4.241542 5.019604 0.000000 21 H 4.155708 4.688157 4.810984 4.311881 2.496223 22 H 4.811942 4.102997 4.153858 2.496504 4.311721 23 H 1.802644 2.932944 2.259922 4.140311 2.532131 21 22 23 21 H 0.000000 22 H 2.462956 0.000000 23 H 4.101700 4.687643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.004653 -0.930885 -0.274768 2 8 0 -4.402173 -0.766878 -0.359548 3 6 0 -4.705612 0.532284 0.093901 4 6 0 -3.424755 1.206902 0.476085 5 6 0 -2.415998 0.339318 0.256634 6 1 0 -3.407904 2.228119 0.858463 7 1 0 -1.342114 0.451980 0.407400 8 8 0 -5.877519 0.858440 0.095745 9 8 0 -2.550954 -2.005142 -0.621428 10 6 0 4.206400 -0.869468 1.053713 11 6 0 3.109847 0.108563 0.860675 12 6 0 3.356171 1.181471 -0.189964 13 6 0 4.588033 1.023357 -0.998499 14 6 0 5.500676 0.066039 -0.771298 15 6 0 5.314066 -0.893957 0.296906 16 1 0 2.475968 1.215905 -0.889880 17 1 0 2.180043 -0.464997 0.588045 18 1 0 2.901714 0.605234 1.848253 19 1 0 4.050015 -1.595916 1.866198 20 1 0 4.718747 1.759997 -1.806277 21 1 0 6.411715 -0.024448 -1.381137 22 1 0 6.110132 -1.636199 0.456650 23 1 0 3.401802 2.187221 0.313823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9671124 0.1580233 0.1524559 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 384.4819863168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011183 0.000786 0.000636 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936386037035E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9979 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 -0.000420083 0.000026541 -0.000002508 2 8 0.000159941 -0.000044611 0.000343695 3 6 0.000072610 -0.000094166 0.000047944 4 6 -0.000051670 0.000144088 -0.000164821 5 6 0.000324212 -0.000029342 0.000185012 6 1 0.000034445 -0.000046289 0.000024847 7 1 0.000085258 0.000108507 -0.000022606 8 8 -0.000092129 -0.000063626 0.000017785 9 8 -0.000167190 -0.000016729 -0.000441269 10 6 -0.000361688 0.000293404 -0.000122590 11 6 0.000121066 -0.000526429 0.000011725 12 6 0.000050396 0.000135382 -0.000172696 13 6 -0.000001472 0.000017948 0.000068982 14 6 -0.000103792 0.000061857 0.000120109 15 6 0.000330004 -0.000244311 -0.000014873 16 1 0.000049392 0.000077547 -0.000005223 17 1 0.000087854 0.000214164 0.000129594 18 1 -0.000115509 -0.000044750 -0.000024859 19 1 0.000020024 0.000005938 0.000048056 20 1 -0.000066461 -0.000034098 -0.000025446 21 1 0.000002093 -0.000002389 -0.000000401 22 1 0.000017540 0.000017188 -0.000020146 23 1 0.000025160 0.000044176 0.000019689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526429 RMS 0.000155790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000446067 RMS 0.000091249 Search for a saddle point. Step number 89 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 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 --- -0.00008 0.00197 0.00574 0.01031 0.01182 Eigenvalues --- 0.01536 0.01676 0.02251 0.02708 0.02999 Eigenvalues --- 0.03340 0.03571 0.03955 0.04271 0.04501 Eigenvalues --- 0.05548 0.06326 0.07306 0.08060 0.08934 Eigenvalues --- 0.09683 0.10497 0.11370 0.11677 0.12068 Eigenvalues --- 0.12532 0.12867 0.13461 0.15580 0.16149 Eigenvalues --- 0.18443 0.19112 0.21892 0.22287 0.26103 Eigenvalues --- 0.29525 0.30243 0.32035 0.32925 0.34133 Eigenvalues --- 0.35064 0.35675 0.35909 0.36393 0.36587 Eigenvalues --- 0.37002 0.37445 0.38780 0.42294 0.44361 Eigenvalues --- 0.44970 0.47157 0.51942 0.54317 0.62143 Eigenvalues --- 0.73161 0.76128 0.79357 0.94313 1.18743 Eigenvalues --- 1.37695 3.78128 6.16315 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.46082 -0.45319 -0.45044 0.37140 0.26229 D3 D38 D37 D36 D41 1 -0.20412 -0.09545 -0.09484 -0.09186 -0.08822 RFO step: Lambda0=2.102665858D-08 Lambda=-4.74390640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704298 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00009625 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66388 -0.00030 0.00000 -0.00076 -0.00076 2.66311 R2 2.82975 0.00003 0.00000 -0.00009 -0.00009 2.82965 R3 2.29899 -0.00045 0.00000 -0.00032 -0.00032 2.29866 R4 9.97134 0.00006 0.00000 0.00533 0.00533 9.97666 R5 2.66278 -0.00003 0.00000 0.00008 0.00008 2.66286 R6 2.82940 0.00021 0.00000 0.00051 0.00052 2.82991 R7 2.29875 0.00009 0.00000 0.00007 0.00007 2.29882 R8 2.54830 0.00015 0.00000 0.00042 0.00042 2.54871 R9 2.06091 -0.00005 0.00000 -0.00020 -0.00020 2.06071 R10 2.06028 0.00013 0.00000 0.00035 0.00035 2.06062 R11 2.80052 -0.00002 0.00000 -0.00007 -0.00007 2.80045 R12 2.53553 0.00030 0.00000 0.00058 0.00058 2.53611 R13 2.08068 0.00003 0.00000 0.00007 0.00007 2.08076 R14 2.87564 -0.00001 0.00000 0.00002 0.00002 2.87567 R15 2.12780 -0.00010 0.00000 -0.00045 -0.00045 2.12735 R16 2.12568 0.00002 0.00000 0.00018 0.00018 2.12586 R17 2.80050 -0.00007 0.00000 -0.00018 -0.00018 2.80032 R18 2.12611 -0.00009 0.00000 -0.00028 -0.00028 2.12583 R19 2.12745 0.00001 0.00000 0.00007 0.00007 2.12752 R20 2.53604 0.00000 0.00000 0.00000 0.00000 2.53603 R21 2.08061 0.00001 0.00000 0.00002 0.00002 2.08063 R22 2.73683 -0.00015 0.00000 -0.00038 -0.00038 2.73645 R23 2.07877 0.00000 0.00000 0.00005 0.00005 2.07882 R24 2.07884 0.00000 0.00000 -0.00003 -0.00003 2.07881 A1 1.88849 0.00029 0.00000 0.00126 0.00127 1.88976 A2 2.04352 -0.00022 0.00000 -0.00090 -0.00091 2.04262 A3 2.91165 0.00022 0.00000 0.00524 0.00524 2.91689 A4 2.35117 -0.00007 0.00000 -0.00036 -0.00036 2.35081 A5 1.02490 -0.00007 0.00000 0.00362 0.00363 1.02853 A6 1.32650 0.00001 0.00000 -0.00398 -0.00399 1.32250 A7 1.87696 -0.00010 0.00000 -0.00066 -0.00067 1.87629 A8 1.88951 0.00004 0.00000 0.00020 0.00020 1.88971 A9 2.04334 -0.00010 0.00000 -0.00065 -0.00065 2.04269 A10 2.35034 0.00005 0.00000 0.00045 0.00045 2.35078 A11 1.88443 -0.00004 0.00000 0.00008 0.00008 1.88451 A12 2.12307 0.00004 0.00000 -0.00006 -0.00006 2.12301 A13 2.27568 0.00001 0.00000 -0.00002 -0.00002 2.27566 A14 1.88538 -0.00019 0.00000 -0.00088 -0.00088 1.88450 A15 2.12226 0.00015 0.00000 0.00073 0.00073 2.12299 A16 2.27554 0.00005 0.00000 0.00014 0.00014 2.27569 A17 2.15246 -0.00006 0.00000 0.00005 0.00005 2.15251 A18 2.01136 0.00007 0.00000 0.00020 0.00020 2.01156 A19 2.11932 -0.00001 0.00000 -0.00024 -0.00024 2.11908 A20 2.02135 0.00002 0.00000 -0.00028 -0.00028 2.02107 A21 1.88218 -0.00013 0.00000 0.00051 0.00051 1.88270 A22 1.89014 0.00003 0.00000 0.00065 0.00065 1.89079 A23 1.90249 0.00022 0.00000 0.00042 0.00042 1.90291 A24 1.90160 -0.00008 0.00000 0.00048 0.00048 1.90208 A25 1.85949 -0.00008 0.00000 -0.00195 -0.00195 1.85754 A26 2.02196 -0.00001 0.00000 0.00027 0.00027 2.02223 A27 1.90123 0.00001 0.00000 -0.00001 -0.00001 1.90122 A28 1.90443 -0.00001 0.00000 -0.00038 -0.00038 1.90405 A29 1.89038 -0.00005 0.00000 -0.00014 -0.00014 1.89024 A30 1.88154 0.00004 0.00000 -0.00029 -0.00029 1.88125 A31 1.85746 0.00001 0.00000 0.00059 0.00059 1.85805 A32 2.15200 0.00004 0.00000 -0.00001 -0.00001 2.15199 A33 2.01261 -0.00009 0.00000 -0.00084 -0.00084 2.01177 A34 2.11851 0.00005 0.00000 0.00086 0.00086 2.11938 A35 2.10609 0.00002 0.00000 -0.00003 -0.00003 2.10606 A36 2.12708 -0.00001 0.00000 -0.00001 -0.00001 2.12707 A37 2.05001 -0.00001 0.00000 0.00004 0.00004 2.05005 A38 2.10633 -0.00003 0.00000 0.00003 0.00003 2.10636 A39 2.12682 0.00003 0.00000 -0.00017 -0.00017 2.12664 A40 2.05004 0.00000 0.00000 0.00014 0.00014 2.05018 A41 2.68137 0.00001 0.00000 0.00401 0.00401 2.68538 D1 -0.00292 0.00001 0.00000 -0.00034 -0.00032 -0.00324 D2 3.13548 0.00008 0.00000 0.00203 0.00203 3.13751 D3 0.11428 0.00003 0.00000 -0.01105 -0.01106 0.10321 D4 0.00244 0.00001 0.00000 -0.00016 -0.00018 0.00226 D5 -3.13886 0.00001 0.00000 -0.00009 -0.00011 -3.13897 D6 -3.13515 -0.00008 0.00000 -0.00314 -0.00313 -3.13828 D7 0.00674 -0.00007 0.00000 -0.00307 -0.00306 0.00368 D8 -3.10796 -0.00002 0.00000 -0.00376 -0.00373 -3.11169 D9 0.03392 -0.00001 0.00000 -0.00369 -0.00365 0.03027 D10 -0.23626 0.00002 0.00000 0.01731 0.01732 -0.21894 D11 -0.10593 0.00004 0.00000 0.00505 0.00505 -0.10088 D12 3.01575 -0.00001 0.00000 0.00548 0.00546 3.02121 D13 0.00235 -0.00002 0.00000 0.00068 0.00067 0.00301 D14 -3.13944 -0.00001 0.00000 0.00022 0.00021 -3.13923 D15 -0.00083 0.00002 0.00000 -0.00080 -0.00080 -0.00163 D16 3.14148 -0.00001 0.00000 -0.00265 -0.00265 3.13884 D17 3.14101 0.00001 0.00000 -0.00022 -0.00023 3.14078 D18 0.00014 -0.00002 0.00000 -0.00208 -0.00208 -0.00194 D19 -0.00096 -0.00001 0.00000 0.00057 0.00058 -0.00038 D20 3.14030 -0.00002 0.00000 0.00049 0.00050 3.14081 D21 3.13983 0.00002 0.00000 0.00265 0.00265 -3.14071 D22 -0.00209 0.00001 0.00000 0.00256 0.00257 0.00048 D23 -0.08504 -0.00012 0.00000 0.00014 0.00014 -0.08490 D24 2.05112 0.00009 0.00000 0.00089 0.00089 2.05201 D25 -2.22624 -0.00005 0.00000 -0.00080 -0.00080 -2.22704 D26 3.06641 -0.00008 0.00000 -0.00034 -0.00034 3.06608 D27 -1.08061 0.00013 0.00000 0.00041 0.00041 -1.08020 D28 0.92521 -0.00001 0.00000 -0.00128 -0.00128 0.92393 D29 0.00600 0.00007 0.00000 0.00066 0.00066 0.00666 D30 -3.13327 0.00003 0.00000 0.00040 0.00040 -3.13287 D31 3.13714 0.00003 0.00000 0.00117 0.00117 3.13831 D32 -0.00213 -0.00001 0.00000 0.00091 0.00091 -0.00122 D33 0.12034 0.00009 0.00000 -0.00009 -0.00009 0.12025 D34 2.25594 0.00003 0.00000 -0.00009 -0.00009 2.25585 D35 -2.00613 0.00004 0.00000 0.00040 0.00040 -2.00573 D36 -2.00503 0.00007 0.00000 -0.00089 -0.00089 -2.00592 D37 0.13058 0.00001 0.00000 -0.00089 -0.00089 0.12968 D38 2.15169 0.00003 0.00000 -0.00040 -0.00040 2.15129 D39 2.25549 0.00008 0.00000 0.00094 0.00094 2.25643 D40 -1.89210 0.00002 0.00000 0.00094 0.00094 -1.89116 D41 0.12902 0.00003 0.00000 0.00143 0.00143 0.13045 D42 2.95656 -0.00005 0.00000 -0.00507 -0.00507 2.95149 D43 -1.11894 0.00003 0.00000 -0.00481 -0.00481 -1.12375 D44 0.93058 0.00002 0.00000 -0.00509 -0.00509 0.92549 D45 -0.08978 -0.00002 0.00000 -0.00081 -0.00081 -0.09060 D46 3.06364 -0.00004 0.00000 -0.00166 -0.00166 3.06198 D47 -2.23112 0.00001 0.00000 -0.00088 -0.00088 -2.23200 D48 0.92231 -0.00001 0.00000 -0.00173 -0.00173 0.92058 D49 2.04883 0.00000 0.00000 -0.00135 -0.00135 2.04748 D50 -1.08093 -0.00002 0.00000 -0.00220 -0.00220 -1.08313 D51 0.01093 -0.00004 0.00000 0.00162 0.00162 0.01255 D52 -3.13217 -0.00001 0.00000 0.00083 0.00083 -3.13134 D53 3.14000 -0.00002 0.00000 0.00250 0.00250 -3.14068 D54 -0.00311 0.00001 0.00000 0.00172 0.00172 -0.00139 D55 0.03523 0.00001 0.00000 -0.00155 -0.00155 0.03368 D56 -3.10858 0.00005 0.00000 -0.00130 -0.00130 -3.10989 D57 -3.10491 -0.00002 0.00000 -0.00080 -0.00080 -3.10571 D58 0.03446 0.00002 0.00000 -0.00055 -0.00055 0.03391 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.024367 0.001800 NO RMS Displacement 0.007133 0.001200 NO Predicted change in Energy=-2.366061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.569460 -1.769110 0.469890 2 8 0 -5.824989 -2.307560 0.123871 3 6 0 -6.186569 -1.769638 -1.127343 4 6 0 -5.091776 -0.852777 -1.578320 5 6 0 -4.132105 -0.852756 -0.630650 6 1 0 -5.147397 -0.318956 -2.527579 7 1 0 -3.182448 -0.318642 -0.586788 8 8 0 -7.254142 -2.121126 -1.592722 9 8 0 -4.091817 -2.118747 1.532545 10 6 0 1.660300 1.955768 1.518342 11 6 0 0.780780 1.574359 0.388251 12 6 0 1.467295 0.884967 -0.781843 13 6 0 2.894052 0.538425 -0.581326 14 6 0 3.592016 0.892253 0.508922 15 6 0 2.962739 1.637836 1.578975 16 1 0 0.906254 -0.057938 -1.030140 17 1 0 -0.025281 0.899223 0.790441 18 1 0 0.262969 2.500534 0.014620 19 1 0 1.168940 2.519586 2.326471 20 1 0 3.359605 -0.029169 -1.401903 21 1 0 4.653666 0.630405 0.629245 22 1 0 3.591576 1.926775 2.434079 23 1 0 1.398330 1.545875 -1.690660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409259 0.000000 3 C 2.272926 1.409126 0.000000 4 C 2.303832 2.356151 1.497526 0.000000 5 C 1.497388 2.356186 2.303953 1.348721 0.000000 6 H 3.379612 3.382878 2.268263 1.090482 2.216777 7 H 2.268089 3.382877 3.379694 2.216748 1.090435 8 O 3.403792 2.241412 1.216484 2.506938 3.504491 9 O 1.216399 2.241406 3.403655 3.504295 2.506745 10 C 7.333749 8.726400 9.080288 7.941522 6.786598 11 C 6.309558 7.666511 7.875487 6.651715 5.573642 12 C 6.712181 8.011863 8.108510 6.831950 5.864795 13 C 7.882499 9.198837 9.385252 8.167184 7.162730 14 C 8.584526 9.953244 10.265659 9.099998 8.000358 15 C 8.340946 9.742055 10.131380 9.002604 7.837238 16 H 5.929726 7.190423 7.297089 6.075249 5.116287 17 H 5.279423 6.660659 6.982992 5.860879 4.685608 18 H 6.464480 7.758410 7.818886 6.515785 5.565752 19 H 7.400611 8.778828 9.188568 8.112755 6.943942 20 H 8.330731 9.585188 9.707422 8.493250 7.576203 21 H 9.531480 10.894460 11.240840 10.101822 8.998715 22 H 9.171702 10.580092 11.043519 9.961218 8.762054 23 H 7.160420 8.385572 8.297026 6.920089 6.120683 6 7 8 9 10 6 H 0.000000 7 H 2.761828 0.000000 8 O 2.925773 4.565035 0.000000 9 O 4.564877 2.925560 4.446077 0.000000 10 C 8.239452 5.749497 10.284311 7.049022 0.000000 11 C 6.872408 4.499037 9.063158 6.220181 1.481935 12 C 6.946306 4.806957 9.260539 6.729221 2.544546 13 C 8.317926 6.136648 10.539543 7.767327 2.817731 14 C 9.330847 6.968516 11.451485 8.315962 2.425185 15 C 9.298770 6.803063 11.339053 7.992548 1.342053 16 H 6.241566 4.120924 8.435953 5.982893 3.334419 17 H 6.223285 3.653444 8.188919 5.118161 2.118327 18 H 6.609414 4.492254 8.969406 6.527328 2.123789 19 H 8.456668 5.956274 10.384825 7.058329 1.101090 20 H 8.586047 6.598990 10.819626 8.276534 3.918603 21 H 10.340583 7.986495 12.421914 9.211800 3.392244 22 H 10.297136 7.749512 12.256844 8.730036 2.137579 23 H 6.857446 5.067394 9.397965 7.345761 3.245663 11 12 13 14 15 11 C 0.000000 12 C 1.521737 0.000000 13 C 2.545419 1.481868 0.000000 14 C 2.895320 2.486075 1.342010 0.000000 15 C 2.486523 2.894240 2.424938 1.448066 0.000000 16 H 2.166096 1.124939 2.123304 3.238038 3.729914 17 H 1.125745 2.167963 3.245678 3.628243 3.177358 18 H 1.124957 2.166752 3.335809 3.730075 3.237316 19 H 2.191077 3.524572 3.918710 3.438458 2.133998 20 H 3.525095 2.191109 1.101023 2.134078 3.438320 21 H 3.993541 3.494128 2.137799 1.100064 2.185437 22 H 3.494307 3.992504 3.392156 2.185513 1.100057 23 H 2.168882 1.125835 2.117253 3.174530 3.625789 16 17 18 19 20 16 H 0.000000 17 H 2.257970 0.000000 18 H 2.837449 1.802549 0.000000 19 H 4.240220 2.532021 2.483103 0.000000 20 H 2.481525 4.138326 4.242063 5.019556 0.000000 21 H 4.155775 4.689434 4.811794 4.311948 2.497038 22 H 4.811533 4.103543 4.154829 2.496431 4.312110 23 H 1.802953 2.932693 2.260177 4.139816 2.531945 21 22 23 21 H 0.000000 22 H 2.462932 0.000000 23 H 4.100885 4.687098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.005948 -0.927414 -0.272193 2 8 0 -4.403397 -0.768809 -0.361570 3 6 0 -4.712501 0.529051 0.091917 4 6 0 -3.434885 1.208234 0.477914 5 6 0 -2.422260 0.344047 0.261535 6 1 0 -3.422592 2.230034 0.858606 7 1 0 -1.349073 0.460231 0.415872 8 8 0 -5.885713 0.850615 0.090240 9 8 0 -2.547779 -1.999108 -0.620302 10 6 0 4.207536 -0.873723 1.049411 11 6 0 3.114156 0.108496 0.859951 12 6 0 3.364663 1.184766 -0.186267 13 6 0 4.596359 1.026189 -0.994791 14 6 0 5.506368 0.065686 -0.770498 15 6 0 5.315782 -0.898534 0.292918 16 1 0 2.485144 1.224839 -0.886500 17 1 0 2.182387 -0.460476 0.585396 18 1 0 2.905949 0.601495 1.849461 19 1 0 4.048878 -1.602914 1.859044 20 1 0 4.728139 1.765155 -1.800281 21 1 0 6.417817 -0.024643 -1.379796 22 1 0 6.109145 -1.644233 0.449872 23 1 0 3.413698 2.188143 0.321999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9705816 0.1576953 0.1521432 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 384.4051310633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000779 0.000089 -0.000044 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936408382176E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9979 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 -0.000080061 -0.000036225 -0.000011538 2 8 0.000005832 0.000154063 0.000039258 3 6 0.000018943 -0.000111756 -0.000077990 4 6 0.000036567 -0.000036372 0.000011038 5 6 -0.000076300 -0.000013686 -0.000047891 6 1 -0.000014006 0.000041735 0.000008717 7 1 -0.000046317 0.000004211 -0.000014369 8 8 -0.000016460 0.000032816 -0.000037575 9 8 0.000117072 -0.000050316 0.000118140 10 6 -0.000022642 0.000265795 -0.000090531 11 6 0.000119256 -0.000415427 -0.000028672 12 6 -0.000040972 0.000282221 -0.000143070 13 6 -0.000004119 -0.000044771 0.000062066 14 6 -0.000031392 -0.000110204 0.000039277 15 6 -0.000109268 -0.000000749 0.000024131 16 1 -0.000017804 0.000028065 -0.000050492 17 1 0.000058296 0.000022170 0.000231088 18 1 0.000035753 -0.000010817 -0.000049955 19 1 0.000020459 -0.000047785 0.000035762 20 1 0.000036980 0.000028755 -0.000002579 21 1 -0.000010861 -0.000009565 -0.000002280 22 1 0.000018323 0.000026068 -0.000016417 23 1 0.000002721 0.000001774 0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415427 RMS 0.000091280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176121 RMS 0.000051892 Search for a saddle point. Step number 90 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 86 87 88 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 --- -0.00141 0.00121 0.00571 0.01028 0.01182 Eigenvalues --- 0.01545 0.01668 0.02261 0.02770 0.03025 Eigenvalues --- 0.03344 0.03575 0.03978 0.04273 0.04501 Eigenvalues --- 0.05557 0.06334 0.07299 0.08057 0.08886 Eigenvalues --- 0.09685 0.10493 0.11364 0.11666 0.12055 Eigenvalues --- 0.12538 0.12853 0.13446 0.15577 0.16157 Eigenvalues --- 0.18444 0.19073 0.21890 0.22306 0.26090 Eigenvalues --- 0.29565 0.30241 0.32035 0.32920 0.34121 Eigenvalues --- 0.35065 0.35673 0.35898 0.36355 0.36584 Eigenvalues --- 0.37002 0.37440 0.38783 0.42297 0.44355 Eigenvalues --- 0.44971 0.47173 0.51939 0.54312 0.62060 Eigenvalues --- 0.73133 0.76129 0.79361 0.94281 1.18740 Eigenvalues --- 1.37673 3.76891 6.16071 Eigenvectors required to have negative eigenvalues: D10 D3 D42 D43 D44 1 0.53935 -0.37454 -0.30367 -0.29392 -0.29229 R4 D12 A6 A5 A3 1 0.25939 0.20296 -0.18845 0.18801 0.18321 RFO step: Lambda0=1.401022871D-06 Lambda=-1.76216825D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01425671 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00007426 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66311 0.00001 0.00000 0.00007 0.00007 2.66318 R2 2.82965 0.00003 0.00000 0.00002 0.00002 2.82967 R3 2.29866 0.00016 0.00000 0.00002 0.00002 2.29868 R4 9.97666 0.00006 0.00000 -0.01470 -0.01470 9.96197 R5 2.66286 0.00006 0.00000 -0.00002 -0.00002 2.66284 R6 2.82991 -0.00003 0.00000 -0.00003 -0.00003 2.82988 R7 2.29882 0.00002 0.00000 0.00000 0.00000 2.29882 R8 2.54871 -0.00004 0.00000 -0.00003 -0.00003 2.54868 R9 2.06071 0.00001 0.00000 0.00001 0.00001 2.06072 R10 2.06062 -0.00004 0.00000 -0.00002 -0.00002 2.06061 R11 2.80045 -0.00004 0.00000 0.00003 0.00003 2.80048 R12 2.53611 -0.00010 0.00000 -0.00004 -0.00004 2.53607 R13 2.08076 -0.00001 0.00000 0.00000 0.00000 2.08075 R14 2.87567 -0.00004 0.00000 0.00003 0.00003 2.87570 R15 2.12735 0.00007 0.00000 0.00000 0.00000 2.12735 R16 2.12586 -0.00001 0.00000 -0.00008 -0.00008 2.12578 R17 2.80032 0.00004 0.00000 0.00002 0.00002 2.80034 R18 2.12583 0.00000 0.00000 0.00000 0.00000 2.12582 R19 2.12752 0.00000 0.00000 0.00001 0.00001 2.12753 R20 2.53603 -0.00001 0.00000 0.00001 0.00001 2.53604 R21 2.08063 0.00000 0.00000 -0.00001 -0.00001 2.08062 R22 2.73645 0.00001 0.00000 0.00004 0.00004 2.73649 R23 2.07882 -0.00001 0.00000 0.00000 0.00000 2.07882 R24 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A1 1.88976 -0.00009 0.00000 -0.00009 -0.00009 1.88967 A2 2.04262 0.00007 0.00000 0.00008 0.00008 2.04270 A3 2.91689 -0.00001 0.00000 -0.00182 -0.00183 2.91506 A4 2.35081 0.00002 0.00000 0.00001 0.00001 2.35082 A5 1.02853 0.00008 0.00000 -0.00151 -0.00150 1.02703 A6 1.32250 -0.00006 0.00000 0.00155 0.00155 1.32405 A7 1.87629 0.00006 0.00000 0.00004 0.00003 1.87633 A8 1.88971 -0.00004 0.00000 0.00000 0.00000 1.88971 A9 2.04269 0.00007 0.00000 0.00001 0.00001 2.04271 A10 2.35078 -0.00003 0.00000 -0.00002 -0.00002 2.35077 A11 1.88451 0.00001 0.00000 -0.00001 -0.00001 1.88450 A12 2.12301 0.00000 0.00000 -0.00001 -0.00001 2.12300 A13 2.27566 -0.00001 0.00000 0.00002 0.00002 2.27568 A14 1.88450 0.00006 0.00000 0.00006 0.00006 1.88457 A15 2.12299 -0.00001 0.00000 -0.00009 -0.00009 2.12291 A16 2.27569 -0.00005 0.00000 0.00002 0.00002 2.27571 A17 2.15251 -0.00004 0.00000 -0.00002 -0.00002 2.15249 A18 2.01156 0.00005 0.00000 -0.00001 -0.00001 2.01155 A19 2.11908 -0.00002 0.00000 0.00002 0.00002 2.11910 A20 2.02107 0.00011 0.00000 -0.00014 -0.00014 2.02093 A21 1.88270 -0.00017 0.00000 -0.00021 -0.00021 1.88248 A22 1.89079 -0.00003 0.00000 0.00024 0.00024 1.89103 A23 1.90291 0.00018 0.00000 -0.00025 -0.00025 1.90266 A24 1.90208 -0.00013 0.00000 0.00008 0.00008 1.90216 A25 1.85754 0.00003 0.00000 0.00032 0.00032 1.85785 A26 2.02223 -0.00011 0.00000 -0.00005 -0.00005 2.02218 A27 1.90122 0.00004 0.00000 -0.00003 -0.00003 1.90118 A28 1.90405 0.00002 0.00000 0.00003 0.00003 1.90408 A29 1.89024 -0.00001 0.00000 0.00014 0.00014 1.89038 A30 1.88125 0.00008 0.00000 -0.00011 -0.00011 1.88114 A31 1.85805 -0.00003 0.00000 0.00004 0.00004 1.85809 A32 2.15199 0.00001 0.00000 -0.00008 -0.00008 2.15191 A33 2.01177 0.00003 0.00000 0.00011 0.00011 2.01188 A34 2.11938 -0.00004 0.00000 -0.00004 -0.00004 2.11934 A35 2.10606 0.00002 0.00000 -0.00002 -0.00002 2.10604 A36 2.12707 -0.00002 0.00000 0.00002 0.00002 2.12709 A37 2.05005 0.00000 0.00000 0.00000 0.00000 2.05006 A38 2.10636 -0.00001 0.00000 0.00000 0.00000 2.10636 A39 2.12664 0.00001 0.00000 0.00001 0.00001 2.12665 A40 2.05018 -0.00001 0.00000 0.00000 0.00000 2.05018 A41 2.68538 0.00001 0.00000 -0.00020 -0.00020 2.68518 D1 -0.00324 0.00004 0.00000 -0.00014 -0.00014 -0.00337 D2 3.13751 0.00004 0.00000 -0.00033 -0.00033 3.13719 D3 0.10321 0.00003 0.00000 0.00805 0.00804 0.11126 D4 0.00226 -0.00002 0.00000 -0.00003 -0.00004 0.00222 D5 -3.13897 -0.00002 0.00000 0.00001 0.00000 -3.13897 D6 -3.13828 -0.00002 0.00000 0.00020 0.00020 -3.13808 D7 0.00368 -0.00002 0.00000 0.00024 0.00024 0.00392 D8 -3.11169 -0.00002 0.00000 0.00233 0.00234 -3.10935 D9 0.03027 -0.00002 0.00000 0.00237 0.00238 0.03265 D10 -0.21894 0.00002 0.00000 -0.01015 -0.01015 -0.22909 D11 -0.10088 0.00001 0.00000 -0.00095 -0.00095 -0.10183 D12 3.02121 0.00001 0.00000 -0.00250 -0.00251 3.01870 D13 0.00301 -0.00004 0.00000 0.00025 0.00025 0.00326 D14 -3.13923 0.00000 0.00000 0.00029 0.00029 -3.13894 D15 -0.00163 0.00003 0.00000 -0.00028 -0.00028 -0.00191 D16 3.13884 0.00004 0.00000 -0.00031 -0.00031 3.13853 D17 3.14078 -0.00002 0.00000 -0.00033 -0.00033 3.14045 D18 -0.00194 -0.00001 0.00000 -0.00036 -0.00036 -0.00230 D19 -0.00038 -0.00001 0.00000 0.00019 0.00019 -0.00019 D20 3.14081 -0.00001 0.00000 0.00014 0.00014 3.14095 D21 -3.14071 -0.00002 0.00000 0.00022 0.00022 -3.14049 D22 0.00048 -0.00002 0.00000 0.00017 0.00017 0.00065 D23 -0.08490 -0.00013 0.00000 -0.00205 -0.00205 -0.08695 D24 2.05201 0.00005 0.00000 -0.00264 -0.00264 2.04937 D25 -2.22704 -0.00001 0.00000 -0.00225 -0.00225 -2.22930 D26 3.06608 -0.00007 0.00000 -0.00187 -0.00187 3.06420 D27 -1.08020 0.00010 0.00000 -0.00246 -0.00246 -1.08266 D28 0.92393 0.00004 0.00000 -0.00208 -0.00208 0.92185 D29 0.00666 0.00005 0.00000 0.00010 0.00010 0.00676 D30 -3.13287 0.00003 0.00000 0.00017 0.00017 -3.13270 D31 3.13831 -0.00001 0.00000 -0.00009 -0.00009 3.13822 D32 -0.00122 -0.00002 0.00000 -0.00002 -0.00002 -0.00124 D33 0.12025 0.00010 0.00000 0.00301 0.00301 0.12325 D34 2.25585 0.00005 0.00000 0.00312 0.00312 2.25897 D35 -2.00573 0.00005 0.00000 0.00317 0.00317 -2.00257 D36 -2.00592 0.00011 0.00000 0.00358 0.00358 -2.00234 D37 0.12968 0.00006 0.00000 0.00370 0.00370 0.13338 D38 2.15129 0.00005 0.00000 0.00374 0.00374 2.15503 D39 2.25643 0.00005 0.00000 0.00329 0.00329 2.25972 D40 -1.89116 0.00000 0.00000 0.00341 0.00341 -1.88775 D41 0.13045 0.00000 0.00000 0.00345 0.00345 0.13390 D42 2.95149 -0.00008 0.00000 0.01829 0.01829 2.96978 D43 -1.12375 0.00006 0.00000 0.01781 0.01781 -1.10594 D44 0.92549 0.00002 0.00000 0.01796 0.01796 0.94345 D45 -0.09060 -0.00001 0.00000 -0.00234 -0.00234 -0.09294 D46 3.06198 -0.00001 0.00000 -0.00209 -0.00209 3.05990 D47 -2.23200 0.00001 0.00000 -0.00237 -0.00237 -2.23437 D48 0.92058 0.00001 0.00000 -0.00211 -0.00211 0.91847 D49 2.04748 0.00001 0.00000 -0.00243 -0.00243 2.04505 D50 -1.08313 0.00001 0.00000 -0.00217 -0.00217 -1.08530 D51 0.01255 -0.00006 0.00000 0.00040 0.00040 0.01295 D52 -3.13134 -0.00001 0.00000 0.00031 0.00031 -3.13103 D53 -3.14068 -0.00006 0.00000 0.00013 0.00013 -3.14056 D54 -0.00139 0.00000 0.00000 0.00004 0.00004 -0.00135 D55 0.03368 0.00005 0.00000 0.00083 0.00083 0.03451 D56 -3.10989 0.00006 0.00000 0.00076 0.00076 -3.10912 D57 -3.10571 0.00000 0.00000 0.00091 0.00091 -3.10480 D58 0.03391 0.00001 0.00000 0.00084 0.00084 0.03475 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.046159 0.001800 NO RMS Displacement 0.014274 0.001200 NO Predicted change in Energy=-1.814203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.564762 -1.760978 0.475534 2 8 0 -5.818974 -2.300634 0.126482 3 6 0 -6.172510 -1.772449 -1.131150 4 6 0 -5.073755 -0.860940 -1.583281 5 6 0 -4.119747 -0.854306 -0.629958 6 1 0 -5.122970 -0.335051 -2.537315 7 1 0 -3.169654 -0.321093 -0.584845 8 8 0 -7.237932 -2.126115 -1.599791 9 8 0 -4.093923 -2.102267 1.543934 10 6 0 1.662070 1.957024 1.521037 11 6 0 0.775661 1.583400 0.393716 12 6 0 1.453467 0.892666 -0.780679 13 6 0 2.877875 0.533814 -0.585116 14 6 0 3.582141 0.880306 0.503438 15 6 0 2.962287 1.629314 1.576620 16 1 0 0.884007 -0.044656 -1.030931 17 1 0 -0.032256 0.911622 0.797799 18 1 0 0.261520 2.513249 0.024297 19 1 0 1.177797 2.523470 2.331601 20 1 0 3.336209 -0.036362 -1.407955 21 1 0 4.641992 0.609636 0.620031 22 1 0 3.596317 1.912483 2.429818 23 1 0 1.387677 1.557454 -1.686907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409296 0.000000 3 C 2.272976 1.409115 0.000000 4 C 2.303880 2.356132 1.497509 0.000000 5 C 1.497399 2.356149 2.303913 1.348703 0.000000 6 H 3.379663 3.382861 2.268247 1.090487 2.216776 7 H 2.268038 3.382820 3.379650 2.216735 1.090426 8 O 3.403841 2.241409 1.216482 2.506911 3.504447 9 O 1.216407 2.241500 3.403730 3.504346 2.506767 10 C 7.327349 8.720003 9.073241 7.934044 6.779363 11 C 6.301719 7.658090 7.865368 6.640706 5.563752 12 C 6.696191 7.994279 8.085864 6.806169 5.842546 13 C 7.860272 9.174729 9.355558 8.134500 7.134115 14 C 8.564414 9.931840 10.240225 9.072534 7.975748 15 C 8.328441 9.729232 10.116745 8.986897 7.822568 16 H 5.907984 7.166519 7.265655 6.038737 5.084670 17 H 5.271646 6.652470 6.973364 5.850490 4.675957 18 H 6.462633 7.756051 7.816586 6.514186 5.564529 19 H 7.401247 8.780054 9.190896 8.115568 6.945803 20 H 8.303443 9.555041 9.669869 8.452110 7.540928 21 H 9.508155 10.869456 11.211352 10.070398 8.970712 22 H 9.160609 10.568984 11.031283 9.948215 8.749571 23 H 7.149802 8.373115 8.279708 6.899962 6.104544 6 7 8 9 10 6 H 0.000000 7 H 2.761844 0.000000 8 O 2.925734 4.564987 0.000000 9 O 4.564930 2.925501 4.446163 0.000000 10 C 8.231683 5.741960 10.277238 7.043424 0.000000 11 C 6.860411 4.488895 9.052747 6.214498 1.481948 12 C 6.916833 4.783806 9.237120 6.719151 2.544459 13 C 8.281276 6.107656 10.508774 7.751629 2.817728 14 C 9.300658 6.943663 11.425241 8.300623 2.425182 15 C 9.281949 6.787983 11.324191 7.982223 1.342032 16 H 6.199782 4.087490 8.403687 5.970216 3.335363 17 H 6.212290 3.643426 8.179123 5.112474 2.118178 18 H 6.608132 4.491937 8.966780 6.525502 2.123948 19 H 8.460329 5.957979 10.387443 7.057542 1.101088 20 H 8.539460 6.563904 10.780367 8.257632 3.918588 21 H 10.306103 7.958630 12.391309 9.193706 3.392227 22 H 10.283472 7.736628 12.244549 8.720253 2.137564 23 H 6.833250 5.051014 9.379627 7.340289 3.244357 11 12 13 14 15 11 C 0.000000 12 C 1.521755 0.000000 13 C 2.545397 1.481876 0.000000 14 C 2.895292 2.486034 1.342013 0.000000 15 C 2.486505 2.894141 2.424943 1.448086 0.000000 16 H 2.166084 1.124937 2.123414 3.238792 3.731052 17 H 1.125743 2.167793 3.244080 3.626500 3.176308 18 H 1.124914 2.166798 3.336893 3.731301 3.238084 19 H 2.191083 3.524458 3.918703 3.438465 2.133991 20 H 3.525061 2.191184 1.101016 2.134055 3.438312 21 H 3.993489 3.494108 2.137812 1.100064 2.185455 22 H 3.494297 3.992384 3.392155 2.185527 1.100057 23 H 2.168924 1.125842 2.117185 3.173612 3.624248 16 17 18 19 20 16 H 0.000000 17 H 2.257933 0.000000 18 H 2.836172 1.802725 0.000000 19 H 4.241250 2.532751 2.482603 0.000000 20 H 2.481030 4.136494 4.243298 5.019538 0.000000 21 H 4.156468 4.687366 4.813229 4.311946 2.497020 22 H 4.812879 4.102652 4.155517 2.496435 4.312095 23 H 1.802983 2.933782 2.260530 4.138314 2.532754 21 22 23 21 H 0.000000 22 H 2.462961 0.000000 23 H 4.100108 4.685249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.999880 -0.930268 -0.270381 2 8 0 -4.397008 -0.768599 -0.359885 3 6 0 -4.702960 0.531291 0.089873 4 6 0 -3.423649 1.208724 0.473255 5 6 0 -2.413139 0.341485 0.259320 6 1 0 -3.408850 2.231725 0.850630 7 1 0 -1.339647 0.455583 0.413024 8 8 0 -5.875440 0.855505 0.087824 9 8 0 -2.544287 -2.004156 -0.615121 10 6 0 4.208845 -0.881914 1.041865 11 6 0 3.111719 0.099343 0.869762 12 6 0 3.352218 1.186172 -0.167879 13 6 0 4.576425 1.036103 -0.989313 14 6 0 5.489939 0.075246 -0.781359 15 6 0 5.310576 -0.898080 0.275720 16 1 0 2.466157 1.233013 -0.859389 17 1 0 2.179647 -0.469450 0.595874 18 1 0 2.909144 0.582264 1.865343 19 1 0 4.058662 -1.618096 1.846772 20 1 0 4.699645 1.781853 -1.789882 21 1 0 6.395867 -0.008604 -1.399747 22 1 0 6.106827 -1.643319 0.419687 23 1 0 3.405869 2.184412 0.349962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9650038 0.1583505 0.1526876 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 384.5516582983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002071 -0.000202 -0.000110 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936412004356E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9979 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 -0.000112382 -0.000021778 -0.000014098 2 8 0.000026272 0.000151715 0.000070747 3 6 0.000025810 -0.000123198 -0.000077394 4 6 0.000028356 -0.000027934 0.000000777 5 6 -0.000042725 -0.000022919 -0.000029716 6 1 -0.000014842 0.000045416 0.000013767 7 1 -0.000037897 0.000008398 -0.000018835 8 8 -0.000024203 0.000026538 -0.000040166 9 8 0.000096873 -0.000052245 0.000083248 10 6 -0.000050168 0.000298643 -0.000099736 11 6 0.000155720 -0.000482476 -0.000022160 12 6 -0.000035714 0.000300154 -0.000157400 13 6 -0.000002836 -0.000047575 0.000071913 14 6 -0.000040807 -0.000107956 0.000049279 15 6 -0.000076922 -0.000013736 0.000018945 16 1 -0.000013247 0.000037909 -0.000050143 17 1 0.000029096 0.000042433 0.000238441 18 1 0.000027845 -0.000013031 -0.000050565 19 1 0.000019252 -0.000048049 0.000038485 20 1 0.000032658 0.000032062 -0.000008963 21 1 -0.000011091 -0.000009588 -0.000002348 22 1 0.000019607 0.000026106 -0.000016784 23 1 0.000001344 0.000001113 0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482476 RMS 0.000098905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000198346 RMS 0.000052256 Search for a saddle point. Step number 91 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 86 87 88 89 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 --- -0.00003 0.00124 0.00572 0.01031 0.01182 Eigenvalues --- 0.01532 0.01660 0.02259 0.02786 0.03031 Eigenvalues --- 0.03343 0.03575 0.03986 0.04274 0.04484 Eigenvalues --- 0.05561 0.06339 0.07285 0.08053 0.08866 Eigenvalues --- 0.09684 0.10497 0.11366 0.11670 0.12053 Eigenvalues --- 0.12551 0.12850 0.13444 0.15574 0.16155 Eigenvalues --- 0.18450 0.19044 0.21882 0.22303 0.26086 Eigenvalues --- 0.29600 0.30239 0.32034 0.32917 0.34117 Eigenvalues --- 0.35066 0.35671 0.35891 0.36353 0.36586 Eigenvalues --- 0.37002 0.37443 0.38788 0.42302 0.44356 Eigenvalues --- 0.44976 0.47185 0.51931 0.54309 0.62063 Eigenvalues --- 0.73160 0.76130 0.79364 0.94320 1.18740 Eigenvalues --- 1.37720 3.77590 6.16287 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.45233 -0.44515 -0.44448 0.36747 0.28708 D3 D38 D37 D41 D36 1 -0.22275 -0.08896 -0.08761 -0.08622 -0.08616 RFO step: Lambda0=1.494158415D-06 Lambda=-2.31977453D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07099335 RMS(Int)= 0.00080220 Iteration 2 RMS(Cart)= 0.00186503 RMS(Int)= 0.00015657 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00015657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66318 -0.00002 0.00000 0.00020 0.00018 2.66336 R2 2.82967 0.00002 0.00000 0.00004 0.00001 2.82968 R3 2.29868 0.00013 0.00000 0.00026 0.00026 2.29894 R4 9.96197 0.00006 0.00000 0.07369 0.07369 10.03566 R5 2.66284 0.00006 0.00000 -0.00006 -0.00004 2.66280 R6 2.82988 -0.00002 0.00000 -0.00038 -0.00034 2.82954 R7 2.29882 0.00003 0.00000 -0.00006 -0.00006 2.29876 R8 2.54868 -0.00002 0.00000 -0.00015 -0.00014 2.54854 R9 2.06072 0.00001 0.00000 0.00012 0.00012 2.06084 R10 2.06061 -0.00003 0.00000 -0.00019 -0.00019 2.06042 R11 2.80048 -0.00004 0.00000 -0.00011 -0.00011 2.80036 R12 2.53607 -0.00007 0.00000 -0.00034 -0.00034 2.53573 R13 2.08075 0.00000 0.00000 -0.00004 -0.00004 2.08072 R14 2.87570 -0.00005 0.00000 -0.00035 -0.00035 2.87535 R15 2.12735 0.00008 0.00000 0.00010 0.00010 2.12745 R16 2.12578 -0.00001 0.00000 0.00020 0.00020 2.12598 R17 2.80034 0.00004 0.00000 -0.00001 -0.00001 2.80033 R18 2.12582 -0.00001 0.00000 0.00032 0.00032 2.12615 R19 2.12753 0.00000 0.00000 -0.00004 -0.00004 2.12750 R20 2.53604 -0.00001 0.00000 0.00009 0.00009 2.53613 R21 2.08062 0.00000 0.00000 0.00003 0.00003 2.08065 R22 2.73649 0.00000 0.00000 0.00016 0.00016 2.73665 R23 2.07882 -0.00001 0.00000 -0.00003 -0.00003 2.07879 R24 2.07881 0.00001 0.00000 0.00001 0.00001 2.07881 A1 1.88967 -0.00006 0.00000 -0.00088 -0.00078 1.88888 A2 2.04270 0.00004 0.00000 0.00084 0.00073 2.04343 A3 2.91506 0.00001 0.00000 0.02037 0.02015 2.93521 A4 2.35082 0.00002 0.00000 0.00004 0.00005 2.35087 A5 1.02703 0.00007 0.00000 0.01939 0.01963 1.04666 A6 1.32405 -0.00005 0.00000 -0.01970 -0.01981 1.30424 A7 1.87633 0.00005 0.00000 0.00066 0.00060 1.87693 A8 1.88971 -0.00004 0.00000 -0.00030 -0.00029 1.88942 A9 2.04271 0.00007 0.00000 0.00027 0.00027 2.04297 A10 2.35077 -0.00003 0.00000 0.00003 0.00002 2.35079 A11 1.88450 0.00001 0.00000 0.00000 0.00000 1.88450 A12 2.12300 0.00001 0.00000 0.00006 0.00006 2.12306 A13 2.27568 -0.00001 0.00000 -0.00006 -0.00006 2.27562 A14 1.88457 0.00004 0.00000 0.00053 0.00048 1.88504 A15 2.12291 0.00001 0.00000 0.00025 0.00028 2.12319 A16 2.27571 -0.00005 0.00000 -0.00078 -0.00076 2.27495 A17 2.15249 -0.00004 0.00000 0.00021 0.00019 2.15268 A18 2.01155 0.00006 0.00000 -0.00008 -0.00007 2.01148 A19 2.11910 -0.00001 0.00000 -0.00012 -0.00011 2.11899 A20 2.02093 0.00011 0.00000 0.00073 0.00071 2.02163 A21 1.88248 -0.00017 0.00000 0.00064 0.00065 1.88313 A22 1.89103 -0.00003 0.00000 -0.00133 -0.00132 1.88971 A23 1.90266 0.00020 0.00000 0.00057 0.00058 1.90324 A24 1.90216 -0.00014 0.00000 0.00018 0.00018 1.90234 A25 1.85785 0.00002 0.00000 -0.00095 -0.00095 1.85690 A26 2.02218 -0.00011 0.00000 0.00020 0.00017 2.02235 A27 1.90118 0.00004 0.00000 0.00007 0.00007 1.90126 A28 1.90408 0.00002 0.00000 -0.00008 -0.00007 1.90400 A29 1.89038 -0.00001 0.00000 0.00006 0.00006 1.89044 A30 1.88114 0.00008 0.00000 -0.00005 -0.00005 1.88110 A31 1.85809 -0.00003 0.00000 -0.00022 -0.00023 1.85786 A32 2.15191 0.00001 0.00000 0.00032 0.00031 2.15222 A33 2.01188 0.00002 0.00000 0.00043 0.00043 2.01231 A34 2.11934 -0.00003 0.00000 -0.00073 -0.00073 2.11861 A35 2.10604 0.00002 0.00000 0.00000 0.00000 2.10604 A36 2.12709 -0.00002 0.00000 -0.00001 -0.00001 2.12708 A37 2.05006 0.00000 0.00000 0.00000 0.00001 2.05006 A38 2.10636 -0.00001 0.00000 0.00000 0.00000 2.10635 A39 2.12665 0.00002 0.00000 0.00012 0.00012 2.12677 A40 2.05018 -0.00001 0.00000 -0.00012 -0.00012 2.05006 A41 2.68518 0.00001 0.00000 0.00986 0.00986 2.69504 D1 -0.00337 0.00004 0.00000 0.00201 0.00247 -0.00090 D2 3.13719 0.00004 0.00000 0.00142 0.00139 3.13858 D3 0.11126 0.00003 0.00000 -0.05730 -0.05759 0.05367 D4 0.00222 -0.00001 0.00000 -0.00171 -0.00222 0.00000 D5 -3.13897 -0.00002 0.00000 -0.00317 -0.00368 3.14054 D6 -3.13808 -0.00002 0.00000 -0.00098 -0.00087 -3.13895 D7 0.00392 -0.00003 0.00000 -0.00244 -0.00233 0.00159 D8 -3.10935 -0.00002 0.00000 -0.02019 -0.01933 -3.12868 D9 0.03265 -0.00002 0.00000 -0.02165 -0.02079 0.01186 D10 -0.22909 0.00002 0.00000 0.07712 0.07729 -0.15180 D11 -0.10183 0.00001 0.00000 0.00974 0.00990 -0.09193 D12 3.01870 0.00001 0.00000 0.02372 0.02340 3.04210 D13 0.00326 -0.00005 0.00000 -0.00159 -0.00185 0.00141 D14 -3.13894 0.00000 0.00000 -0.00161 -0.00178 -3.14072 D15 -0.00191 0.00004 0.00000 0.00052 0.00047 -0.00144 D16 3.13853 0.00005 0.00000 -0.00051 -0.00035 3.13818 D17 3.14045 -0.00001 0.00000 0.00055 0.00038 3.14083 D18 -0.00230 -0.00001 0.00000 -0.00048 -0.00044 -0.00274 D19 -0.00019 -0.00002 0.00000 0.00070 0.00104 0.00085 D20 3.14095 -0.00001 0.00000 0.00234 0.00267 -3.13957 D21 -3.14049 -0.00002 0.00000 0.00186 0.00195 -3.13854 D22 0.00065 -0.00002 0.00000 0.00349 0.00358 0.00423 D23 -0.08695 -0.00014 0.00000 0.01014 0.01014 -0.07681 D24 2.04937 0.00007 0.00000 0.01189 0.01189 2.06126 D25 -2.22930 -0.00002 0.00000 0.01044 0.01044 -2.21886 D26 3.06420 -0.00008 0.00000 0.00865 0.00865 3.07286 D27 -1.08266 0.00012 0.00000 0.01040 0.01040 -1.07226 D28 0.92185 0.00004 0.00000 0.00895 0.00896 0.93081 D29 0.00676 0.00005 0.00000 -0.00084 -0.00084 0.00592 D30 -3.13270 0.00004 0.00000 -0.00054 -0.00053 -3.13323 D31 3.13822 -0.00001 0.00000 0.00074 0.00074 3.13896 D32 -0.00124 -0.00002 0.00000 0.00104 0.00104 -0.00019 D33 0.12325 0.00011 0.00000 -0.01383 -0.01383 0.10942 D34 2.25897 0.00006 0.00000 -0.01356 -0.01356 2.24541 D35 -2.00257 0.00006 0.00000 -0.01383 -0.01383 -2.01640 D36 -2.00234 0.00010 0.00000 -0.01564 -0.01564 -2.01797 D37 0.13338 0.00005 0.00000 -0.01537 -0.01537 0.11801 D38 2.15503 0.00005 0.00000 -0.01564 -0.01564 2.13939 D39 2.25972 0.00005 0.00000 -0.01492 -0.01492 2.24480 D40 -1.88775 0.00000 0.00000 -0.01465 -0.01465 -1.90240 D41 0.13390 0.00000 0.00000 -0.01493 -0.01493 0.11897 D42 2.96978 -0.00009 0.00000 -0.08958 -0.08958 2.88021 D43 -1.10594 0.00007 0.00000 -0.08787 -0.08788 -1.19382 D44 0.94345 0.00002 0.00000 -0.08789 -0.08789 0.85556 D45 -0.09294 -0.00002 0.00000 0.00966 0.00966 -0.08328 D46 3.05990 -0.00001 0.00000 0.00847 0.00847 3.06836 D47 -2.23437 0.00001 0.00000 0.00939 0.00939 -2.22498 D48 0.91847 0.00001 0.00000 0.00819 0.00819 0.92666 D49 2.04505 0.00001 0.00000 0.00965 0.00965 2.05469 D50 -1.08530 0.00001 0.00000 0.00845 0.00845 -1.07685 D51 0.01295 -0.00006 0.00000 -0.00030 -0.00030 0.01265 D52 -3.13103 -0.00001 0.00000 -0.00074 -0.00074 -3.13177 D53 -3.14056 -0.00006 0.00000 0.00098 0.00097 -3.13958 D54 -0.00135 -0.00001 0.00000 0.00053 0.00053 -0.00082 D55 0.03451 0.00005 0.00000 -0.00459 -0.00459 0.02992 D56 -3.10912 0.00007 0.00000 -0.00488 -0.00488 -3.11401 D57 -3.10480 0.00000 0.00000 -0.00417 -0.00417 -3.10897 D58 0.03475 0.00001 0.00000 -0.00446 -0.00446 0.03029 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.276874 0.001800 NO RMS Displacement 0.071649 0.001200 NO Predicted change in Energy= 8.078707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.587341 -1.788497 0.446369 2 8 0 -5.845299 -2.335877 0.123422 3 6 0 -6.249170 -1.776309 -1.105117 4 6 0 -5.180459 -0.833870 -1.565181 5 6 0 -4.195062 -0.840632 -0.644450 6 1 0 -5.269486 -0.280671 -2.500777 7 1 0 -3.253493 -0.291683 -0.614207 8 8 0 -7.324128 -2.133132 -1.548846 9 8 0 -4.074476 -2.155048 1.486844 10 6 0 1.658008 1.946268 1.511509 11 6 0 0.808963 1.547425 0.364321 12 6 0 1.530744 0.868052 -0.790085 13 6 0 2.962621 0.559449 -0.565506 14 6 0 3.632737 0.931152 0.536269 15 6 0 2.966101 1.659297 1.595799 16 1 0 0.997547 -0.090512 -1.040531 17 1 0 0.005715 0.859890 0.750984 18 1 0 0.283472 2.464421 -0.021221 19 1 0 1.138680 2.497016 2.311088 20 1 0 3.457136 0.003927 -1.377370 21 1 0 4.698677 0.697092 0.674461 22 1 0 3.571943 1.960882 2.463057 23 1 0 1.459106 1.520948 -1.704455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409389 0.000000 3 C 2.273528 1.409091 0.000000 4 C 2.304221 2.355720 1.497328 0.000000 5 C 1.497403 2.355561 2.303707 1.348629 0.000000 6 H 3.380019 3.382581 2.268166 1.090548 2.216730 7 H 2.268132 3.382349 3.379229 2.216195 1.090327 8 O 3.404358 2.241544 1.216451 2.506723 3.504218 9 O 1.216544 2.242194 3.404556 3.504792 2.506919 10 C 7.354412 8.750038 9.122925 7.997488 6.831793 11 C 6.344698 7.708260 7.938746 6.728055 5.635663 12 C 6.783586 8.093558 8.223074 6.966891 5.977095 13 C 7.971115 9.297150 9.518615 8.321685 7.293756 14 C 8.658768 10.033798 10.376733 9.230592 8.112198 15 C 8.382300 9.786219 10.198997 9.087031 7.908895 16 H 6.023703 7.295272 7.440496 6.244646 5.261439 17 H 5.310641 6.696352 7.036919 5.927044 4.741891 18 H 6.483114 7.786246 7.863462 6.566360 5.600809 19 H 7.391219 8.770331 9.193046 8.127225 6.951540 20 H 8.441115 9.708881 9.871968 8.680164 7.733472 21 H 9.615628 10.985353 11.363976 10.244861 9.121552 22 H 9.203195 10.612280 11.097419 10.032043 8.822213 23 H 7.220664 8.459939 8.405273 7.046162 6.218543 6 7 8 9 10 6 H 0.000000 7 H 2.761068 0.000000 8 O 2.925634 4.564488 0.000000 9 O 4.565354 2.925844 4.447036 0.000000 10 C 8.309505 5.800856 10.328893 7.048601 0.000000 11 C 6.964069 4.565455 9.129834 6.230276 1.481888 12 C 7.105573 4.925936 9.380383 6.763286 2.544814 13 C 8.498156 6.274302 10.678677 7.816737 2.817672 14 C 9.483762 7.087954 11.566781 8.356396 2.425100 15 C 9.400548 6.882863 11.408774 8.008172 1.341852 16 H 6.437715 4.277097 8.583760 6.031198 3.331304 17 H 6.300998 3.716490 8.244634 5.126334 2.118652 18 H 6.672262 4.523037 9.019241 6.527287 2.122991 19 H 8.481403 5.968700 10.390211 7.035487 1.101068 20 H 8.803237 6.760351 10.992365 8.342067 3.918568 21 H 10.507256 8.116363 12.549944 9.260825 3.392161 22 H 10.384367 7.818579 12.311810 8.738512 2.137476 23 H 7.010985 5.165545 9.514289 7.370065 3.250059 11 12 13 14 15 11 C 0.000000 12 C 1.521568 0.000000 13 C 2.545372 1.481871 0.000000 14 C 2.895352 2.486276 1.342061 0.000000 15 C 2.486423 2.894609 2.425061 1.448172 0.000000 16 H 2.166105 1.125108 2.123585 3.236406 3.726563 17 H 1.125797 2.168104 3.250647 3.634071 3.180668 18 H 1.125018 2.166849 3.332117 3.725492 3.234112 19 H 2.190968 3.524842 3.918638 3.438348 2.133748 20 H 3.525436 2.191484 1.101033 2.133681 3.438183 21 H 3.993636 3.494269 2.137839 1.100049 2.185525 22 H 3.494238 3.992956 3.392268 2.185533 1.100061 23 H 2.168691 1.125823 2.117131 3.177008 3.630682 16 17 18 19 20 16 H 0.000000 17 H 2.257547 0.000000 18 H 2.841933 1.802213 0.000000 19 H 4.236575 2.529371 2.484373 0.000000 20 H 2.484343 4.144258 4.238551 5.019508 0.000000 21 H 4.154502 4.696408 4.806397 4.311826 2.496380 22 H 4.807376 4.106259 4.152015 2.496257 4.311813 23 H 1.802952 2.928911 2.259542 4.144872 2.529914 21 22 23 21 H 0.000000 22 H 2.462878 0.000000 23 H 4.102780 4.693163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.024994 -0.908865 -0.273986 2 8 0 -4.424493 -0.774876 -0.373132 3 6 0 -4.761964 0.511575 0.092374 4 6 0 -3.500909 1.209071 0.498856 5 6 0 -2.470699 0.366152 0.282167 6 1 0 -3.510824 2.226602 0.891065 7 1 0 -1.401818 0.499828 0.450796 8 8 0 -5.940757 0.811762 0.082986 9 8 0 -2.543281 -1.967263 -0.631372 10 6 0 4.205798 -0.850810 1.067523 11 6 0 3.134225 0.143960 0.826368 12 6 0 3.426473 1.187459 -0.241747 13 6 0 4.680507 0.995298 -1.007522 14 6 0 5.570558 0.028856 -0.733790 15 6 0 5.334483 -0.908959 0.344159 16 1 0 2.568697 1.215321 -0.969286 17 1 0 2.198718 -0.416300 0.546447 18 1 0 2.912770 0.666372 1.797815 19 1 0 4.012958 -1.559287 1.888026 20 1 0 4.847075 1.713371 -1.825385 21 1 0 6.498970 -0.086638 -1.312427 22 1 0 6.111085 -1.663175 0.539557 23 1 0 3.469749 2.204494 0.239134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9971489 0.1548218 0.1496966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.7328510363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008344 0.001105 0.000227 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936413396198E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9979 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 -0.000240932 0.000134909 0.000099918 2 8 0.000071975 -0.000115869 0.000277259 3 6 0.000107161 -0.000119938 -0.000023490 4 6 0.000041913 -0.000007381 -0.000154412 5 6 0.000115955 0.000063620 0.000022921 6 1 -0.000034409 0.000076293 0.000075118 7 1 0.000082960 -0.000025854 -0.000019116 8 8 -0.000079173 -0.000005270 -0.000010114 9 8 -0.000120077 -0.000013896 -0.000282444 10 6 -0.000211022 0.000295714 -0.000094192 11 6 -0.000042890 -0.000286662 0.000057943 12 6 0.000005055 0.000174423 -0.000219169 13 6 0.000061115 -0.000045497 0.000152493 14 6 -0.000143002 -0.000111533 0.000087411 15 6 0.000201847 -0.000113477 -0.000036296 16 1 0.000067891 0.000073663 -0.000021778 17 1 0.000125500 0.000002649 0.000204917 18 1 0.000034526 -0.000001922 -0.000102031 19 1 -0.000003827 -0.000055141 0.000062136 20 1 -0.000026289 0.000040289 -0.000049224 21 1 -0.000011090 -0.000004833 -0.000002485 22 1 0.000021362 0.000043323 -0.000024069 23 1 -0.000024550 0.000002388 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295714 RMS 0.000114181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288001 RMS 0.000065436 Search for a saddle point. Step number 92 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 85 86 87 88 89 90 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 --- -0.00002 0.00327 0.00564 0.00973 0.01163 Eigenvalues --- 0.01482 0.01643 0.02250 0.02795 0.03046 Eigenvalues --- 0.03309 0.03571 0.03981 0.04272 0.04447 Eigenvalues --- 0.05547 0.06342 0.07176 0.08042 0.08727 Eigenvalues --- 0.09670 0.10466 0.11331 0.11622 0.12004 Eigenvalues --- 0.12528 0.12779 0.13401 0.15562 0.16143 Eigenvalues --- 0.18413 0.18942 0.21831 0.22221 0.25977 Eigenvalues --- 0.29588 0.30224 0.32027 0.32892 0.34067 Eigenvalues --- 0.35049 0.35656 0.35842 0.36206 0.36572 Eigenvalues --- 0.37000 0.37420 0.38768 0.42229 0.44303 Eigenvalues --- 0.44951 0.47159 0.51906 0.54291 0.61696 Eigenvalues --- 0.72979 0.76127 0.79347 0.94074 1.18726 Eigenvalues --- 1.37488 3.71221 6.14810 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.43628 -0.43009 -0.42787 0.35769 0.34224 D3 D12 A3 A6 A5 1 -0.26334 0.09143 0.08639 -0.08224 0.08141 RFO step: Lambda0=1.273973284D-06 Lambda=-2.28032034D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07845444 RMS(Int)= 0.00104535 Iteration 2 RMS(Cart)= 0.00213768 RMS(Int)= 0.00018223 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00018222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66336 -0.00013 0.00000 -0.00001 -0.00005 2.66331 R2 2.82968 0.00004 0.00000 0.00006 0.00002 2.82970 R3 2.29894 -0.00029 0.00000 -0.00015 -0.00015 2.29878 R4 10.03566 0.00005 0.00000 -0.08077 -0.08077 9.95489 R5 2.66280 0.00006 0.00000 0.00004 0.00006 2.66286 R6 2.82954 0.00013 0.00000 0.00014 0.00019 2.82973 R7 2.29876 0.00008 0.00000 0.00003 0.00003 2.29879 R8 2.54854 0.00005 0.00000 0.00004 0.00005 2.54859 R9 2.06084 -0.00002 0.00000 -0.00006 -0.00006 2.06078 R10 2.06042 0.00006 0.00000 0.00010 0.00010 2.06051 R11 2.80036 -0.00001 0.00000 0.00007 0.00007 2.80043 R12 2.53573 0.00016 0.00000 0.00020 0.00020 2.53594 R13 2.08072 0.00002 0.00000 0.00001 0.00001 2.08072 R14 2.87535 0.00004 0.00000 0.00030 0.00029 2.87564 R15 2.12745 0.00002 0.00000 0.00002 0.00002 2.12747 R16 2.12598 0.00002 0.00000 -0.00017 -0.00017 2.12581 R17 2.80033 0.00000 0.00000 0.00008 0.00007 2.80040 R18 2.12615 -0.00009 0.00000 -0.00017 -0.00017 2.12598 R19 2.12750 0.00000 0.00000 -0.00001 -0.00001 2.12749 R20 2.53613 -0.00006 0.00000 -0.00008 -0.00008 2.53605 R21 2.08065 0.00000 0.00000 -0.00005 -0.00005 2.08060 R22 2.73665 -0.00008 0.00000 -0.00005 -0.00005 2.73660 R23 2.07879 -0.00001 0.00000 0.00002 0.00002 2.07881 R24 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A1 1.88888 0.00018 0.00000 0.00036 0.00049 1.88937 A2 2.04343 -0.00015 0.00000 -0.00027 -0.00043 2.04300 A3 2.93521 0.00016 0.00000 -0.02134 -0.02151 2.91369 A4 2.35087 -0.00002 0.00000 -0.00008 -0.00005 2.35081 A5 1.04666 -0.00001 0.00000 -0.02085 -0.02053 1.02613 A6 1.30424 -0.00001 0.00000 0.02088 0.02070 1.32494 A7 1.87693 -0.00010 0.00000 -0.00033 -0.00042 1.87651 A8 1.88942 0.00005 0.00000 0.00019 0.00021 1.88963 A9 2.04297 -0.00003 0.00000 -0.00003 -0.00004 2.04294 A10 2.35079 -0.00002 0.00000 -0.00016 -0.00017 2.35062 A11 1.88450 -0.00003 0.00000 0.00000 0.00001 1.88451 A12 2.12306 0.00003 0.00000 -0.00001 -0.00002 2.12304 A13 2.27562 0.00000 0.00000 0.00002 0.00001 2.27564 A14 1.88504 -0.00009 0.00000 -0.00021 -0.00029 1.88475 A15 2.12319 0.00003 0.00000 -0.00030 -0.00026 2.12293 A16 2.27495 0.00006 0.00000 0.00052 0.00055 2.27551 A17 2.15268 -0.00007 0.00000 -0.00033 -0.00035 2.15234 A18 2.01148 0.00006 0.00000 0.00014 0.00015 2.01163 A19 2.11899 0.00001 0.00000 0.00017 0.00018 2.11917 A20 2.02163 0.00006 0.00000 -0.00052 -0.00055 2.02108 A21 1.88313 -0.00015 0.00000 -0.00018 -0.00017 1.88296 A22 1.88971 0.00002 0.00000 0.00089 0.00090 1.89061 A23 1.90324 0.00015 0.00000 -0.00066 -0.00066 1.90259 A24 1.90234 -0.00013 0.00000 -0.00041 -0.00040 1.90194 A25 1.85690 0.00004 0.00000 0.00104 0.00103 1.85794 A26 2.02235 -0.00007 0.00000 -0.00040 -0.00044 2.02191 A27 1.90126 0.00006 0.00000 -0.00017 -0.00016 1.90110 A28 1.90400 -0.00001 0.00000 0.00033 0.00034 1.90434 A29 1.89044 -0.00006 0.00000 -0.00002 -0.00001 1.89043 A30 1.88110 0.00010 0.00000 0.00019 0.00020 1.88130 A31 1.85786 -0.00002 0.00000 0.00012 0.00011 1.85798 A32 2.15222 0.00004 0.00000 -0.00035 -0.00037 2.15184 A33 2.01231 -0.00007 0.00000 -0.00010 -0.00009 2.01222 A34 2.11861 0.00003 0.00000 0.00044 0.00045 2.11906 A35 2.10604 0.00004 0.00000 0.00004 0.00004 2.10607 A36 2.12708 -0.00003 0.00000 -0.00002 -0.00002 2.12707 A37 2.05006 -0.00002 0.00000 -0.00002 -0.00002 2.05004 A38 2.10635 -0.00001 0.00000 -0.00002 -0.00003 2.10632 A39 2.12677 0.00002 0.00000 -0.00006 -0.00006 2.12671 A40 2.05006 0.00000 0.00000 0.00008 0.00009 2.05015 A41 2.69504 -0.00002 0.00000 -0.00995 -0.00995 2.68509 D1 -0.00090 0.00000 0.00000 -0.00316 -0.00262 -0.00352 D2 3.13858 0.00006 0.00000 -0.00268 -0.00271 3.13587 D3 0.05367 0.00001 0.00000 0.06329 0.06294 0.11661 D4 0.00000 0.00003 0.00000 0.00303 0.00244 0.00244 D5 3.14054 0.00003 0.00000 0.00393 0.00335 -3.13930 D6 -3.13895 -0.00005 0.00000 0.00244 0.00256 -3.13639 D7 0.00159 -0.00005 0.00000 0.00334 0.00347 0.00506 D8 -3.12868 0.00002 0.00000 0.02021 0.02119 -3.10749 D9 0.01186 0.00002 0.00000 0.02111 0.02210 0.03396 D10 -0.15180 0.00002 0.00000 -0.08320 -0.08298 -0.23478 D11 -0.09193 0.00003 0.00000 -0.00956 -0.00939 -0.10132 D12 3.04210 -0.00002 0.00000 -0.02261 -0.02301 3.01909 D13 0.00141 -0.00002 0.00000 0.00219 0.00188 0.00329 D14 -3.14072 0.00003 0.00000 0.00225 0.00205 -3.13867 D15 -0.00144 0.00004 0.00000 -0.00029 -0.00035 -0.00179 D16 3.13818 0.00006 0.00000 0.00073 0.00092 3.13911 D17 3.14083 -0.00002 0.00000 -0.00036 -0.00056 3.14027 D18 -0.00274 0.00000 0.00000 0.00067 0.00071 -0.00203 D19 0.00085 -0.00004 0.00000 -0.00162 -0.00124 -0.00039 D20 -3.13957 -0.00004 0.00000 -0.00263 -0.00225 3.14137 D21 -3.13854 -0.00006 0.00000 -0.00277 -0.00266 -3.14120 D22 0.00423 -0.00006 0.00000 -0.00378 -0.00367 0.00056 D23 -0.07681 -0.00012 0.00000 -0.01188 -0.01188 -0.08869 D24 2.06126 0.00001 0.00000 -0.01325 -0.01325 2.04801 D25 -2.21886 0.00000 0.00000 -0.01167 -0.01167 -2.23052 D26 3.07286 -0.00006 0.00000 -0.01018 -0.01018 3.06268 D27 -1.07226 0.00007 0.00000 -0.01155 -0.01155 -1.08381 D28 0.93081 0.00006 0.00000 -0.00997 -0.00996 0.92084 D29 0.00592 0.00004 0.00000 0.00018 0.00018 0.00610 D30 -3.13323 0.00002 0.00000 0.00011 0.00011 -3.13312 D31 3.13896 -0.00003 0.00000 -0.00163 -0.00163 3.13733 D32 -0.00019 -0.00004 0.00000 -0.00170 -0.00170 -0.00189 D33 0.10942 0.00010 0.00000 0.01685 0.01685 0.12628 D34 2.24541 0.00002 0.00000 0.01640 0.01640 2.26181 D35 -2.01640 0.00002 0.00000 0.01663 0.01663 -1.99977 D36 -2.01797 0.00013 0.00000 0.01798 0.01798 -2.00000 D37 0.11801 0.00005 0.00000 0.01752 0.01752 0.13553 D38 2.13939 0.00005 0.00000 0.01775 0.01775 2.15714 D39 2.24480 0.00006 0.00000 0.01733 0.01733 2.26212 D40 -1.90240 -0.00001 0.00000 0.01688 0.01687 -1.88553 D41 0.11897 -0.00001 0.00000 0.01710 0.01710 0.13608 D42 2.88021 -0.00004 0.00000 0.09791 0.09792 2.97813 D43 -1.19382 0.00005 0.00000 0.09670 0.09669 -1.09713 D44 0.85556 -0.00001 0.00000 0.09644 0.09644 0.95200 D45 -0.08328 -0.00001 0.00000 -0.01187 -0.01187 -0.09515 D46 3.06836 -0.00001 0.00000 -0.01033 -0.01033 3.05803 D47 -2.22498 0.00000 0.00000 -0.01135 -0.01134 -2.23632 D48 0.92666 0.00001 0.00000 -0.00980 -0.00980 0.91686 D49 2.05469 0.00001 0.00000 -0.01157 -0.01158 2.04312 D50 -1.07685 0.00001 0.00000 -0.01003 -0.01003 -1.08688 D51 0.01265 -0.00007 0.00000 0.00016 0.00016 0.01281 D52 -3.13177 0.00000 0.00000 0.00055 0.00055 -3.13122 D53 -3.13958 -0.00007 0.00000 -0.00148 -0.00148 -3.14106 D54 -0.00082 0.00000 0.00000 -0.00109 -0.00109 -0.00190 D55 0.02992 0.00006 0.00000 0.00629 0.00629 0.03621 D56 -3.11401 0.00007 0.00000 0.00636 0.00636 -3.10765 D57 -3.10897 -0.00001 0.00000 0.00591 0.00591 -3.10306 D58 0.03029 0.00001 0.00000 0.00598 0.00598 0.03627 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.301087 0.001800 NO RMS Displacement 0.078814 0.001200 NO Predicted change in Energy= 9.408761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562478 -1.757551 0.478390 2 8 0 -5.816278 -2.297130 0.127470 3 6 0 -6.165424 -1.773601 -1.133342 4 6 0 -5.064284 -0.865212 -1.585676 5 6 0 -4.113167 -0.855992 -0.629559 6 1 0 -5.110158 -0.342623 -2.541721 7 1 0 -3.162819 -0.323395 -0.583715 8 8 0 -7.229883 -2.127593 -1.603881 9 8 0 -4.095765 -2.093897 1.550227 10 6 0 1.663105 1.957916 1.522370 11 6 0 0.773149 1.587493 0.396819 12 6 0 1.446399 0.896820 -0.780186 13 6 0 2.869461 0.531276 -0.586975 14 6 0 3.576954 0.874108 0.500655 15 6 0 2.962236 1.625742 1.575040 16 1 0 0.872472 -0.037463 -1.031969 17 1 0 -0.035630 0.917122 0.801694 18 1 0 0.260626 2.519199 0.029784 19 1 0 1.182444 2.525650 2.334159 20 1 0 3.324283 -0.040404 -1.410709 21 1 0 4.635666 0.598348 0.615612 22 1 0 3.599249 1.906848 2.426700 23 1 0 1.382376 1.563927 -1.684807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409363 0.000000 3 C 2.273185 1.409124 0.000000 4 C 2.304007 2.356004 1.497427 0.000000 5 C 1.497411 2.355962 2.303815 1.348654 0.000000 6 H 3.379799 3.382792 2.268219 1.090516 2.216732 7 H 2.268020 3.382641 3.379471 2.216542 1.090377 8 O 3.404090 2.241562 1.216466 2.506743 3.504310 9 O 1.216464 2.241808 3.404059 3.504509 2.506826 10 C 7.324785 8.717358 9.069889 7.930180 6.776001 11 C 6.298007 7.653979 7.860161 6.634882 5.558790 12 C 6.688520 7.985714 8.074386 6.792832 5.831279 13 C 7.849042 9.162553 9.340242 8.117382 7.119229 14 C 8.554325 9.921130 10.227133 9.058091 7.962952 15 C 8.322898 9.723512 10.109651 8.978864 7.815407 16 H 5.897336 7.154703 7.249581 6.019703 5.068385 17 H 5.267898 6.648450 6.968409 5.844964 4.671052 18 H 6.461747 7.754697 7.815057 6.512957 5.563876 19 H 7.402284 8.781275 9.192294 8.116936 6.947130 20 H 8.289650 9.539846 9.650671 8.430835 7.522702 21 H 9.496049 10.856575 11.195916 10.053691 8.955872 22 H 9.156283 10.564660 11.025808 9.941845 8.743876 23 H 7.145133 8.367361 8.271184 6.889845 6.096765 6 7 8 9 10 6 H 0.000000 7 H 2.761573 0.000000 8 O 2.925559 4.564743 0.000000 9 O 4.565084 2.925538 4.446597 0.000000 10 C 8.227175 5.738424 10.273756 7.041488 0.000000 11 C 6.853733 4.483836 9.047275 6.212029 1.481924 12 C 6.901280 4.772045 9.225151 6.714968 2.544533 13 C 8.261904 6.092527 10.492876 7.744259 2.817789 14 C 9.284525 6.930687 11.411705 8.293448 2.425151 15 C 9.272849 6.780535 11.316906 7.978202 1.341960 16 H 6.177729 4.070168 8.387126 5.964900 3.336358 17 H 6.206143 3.638344 8.174004 5.109915 2.118567 18 H 6.606662 4.491848 8.964890 6.524611 2.123629 19 H 8.461562 5.959224 10.388843 7.057921 1.101072 20 H 8.515299 6.545724 10.760302 8.248702 3.918641 21 H 10.287627 7.943826 12.375304 9.184747 3.392160 22 H 10.276142 7.730598 12.238970 8.717076 2.137539 23 H 6.820721 5.043133 9.370425 7.338607 3.243458 11 12 13 14 15 11 C 0.000000 12 C 1.521721 0.000000 13 C 2.545186 1.481910 0.000000 14 C 2.895000 2.486028 1.342021 0.000000 15 C 2.486317 2.894162 2.425030 1.448148 0.000000 16 H 2.166052 1.125021 2.123546 3.239463 3.732272 17 H 1.125808 2.167756 3.242967 3.625361 3.176068 18 H 1.124931 2.166615 3.337402 3.731766 3.238021 19 H 2.191106 3.524472 3.918747 3.438460 2.133954 20 H 3.524981 2.191437 1.101008 2.133890 3.438287 21 H 3.993159 3.494104 2.137801 1.100059 2.185499 22 H 3.494173 3.992372 3.392201 2.185566 1.100060 23 H 2.169074 1.125820 2.117316 3.173054 3.623035 16 17 18 19 20 16 H 0.000000 17 H 2.257920 0.000000 18 H 2.835171 1.802849 0.000000 19 H 4.242222 2.533676 2.481921 0.000000 20 H 2.480893 4.135287 4.244123 5.019576 0.000000 21 H 4.156971 4.685857 4.813921 4.311918 2.496739 22 H 4.814358 4.102749 4.155308 2.496483 4.311972 23 H 1.802956 2.934584 2.260683 4.137266 2.533774 21 22 23 21 H 0.000000 22 H 2.463001 0.000000 23 H 4.099777 4.683654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.997066 -0.931904 -0.270135 2 8 0 -4.394073 -0.768267 -0.359005 3 6 0 -4.698043 0.532695 0.089027 4 6 0 -3.417621 1.208859 0.470616 5 6 0 -2.408470 0.339990 0.257198 6 1 0 -3.401173 2.232230 0.847003 7 1 0 -1.334836 0.452922 0.410425 8 8 0 -5.870035 0.858613 0.087534 9 8 0 -2.543082 -2.007389 -0.612210 10 6 0 4.209787 -0.885967 1.038162 11 6 0 3.110501 0.094234 0.874225 12 6 0 3.345993 1.186919 -0.158354 13 6 0 4.566120 1.040987 -0.986636 14 6 0 5.481452 0.080099 -0.786925 15 6 0 5.308374 -0.897269 0.267556 16 1 0 2.456438 1.237690 -0.845221 17 1 0 2.178228 -0.474365 0.600348 18 1 0 2.910582 0.571765 1.872957 19 1 0 4.063903 -1.625674 1.840603 20 1 0 4.685099 1.789888 -1.784890 21 1 0 6.384186 -0.000791 -1.410348 22 1 0 6.106641 -1.641487 0.405542 23 1 0 3.402286 2.182307 0.364623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618899 0.1586797 0.1529589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 384.6230665643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009388 -0.001213 -0.000277 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936421029263E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9979 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 -0.000175608 0.000040447 0.000034941 2 8 0.000041486 0.000088509 0.000135970 3 6 0.000055131 -0.000116380 -0.000041089 4 6 0.000019000 0.000016975 -0.000055348 5 6 0.000030343 -0.000005926 0.000018233 6 1 -0.000006352 0.000023446 0.000019083 7 1 0.000008526 0.000012262 -0.000014401 8 8 -0.000047632 -0.000009884 -0.000020280 9 8 0.000020393 -0.000065707 -0.000088492 10 6 -0.000121375 0.000269258 -0.000095818 11 6 0.000064920 -0.000433946 -0.000067183 12 6 -0.000002847 0.000199631 -0.000145615 13 6 0.000006481 -0.000028031 0.000075648 14 6 -0.000061015 -0.000062272 0.000070964 15 6 0.000037242 -0.000091039 0.000011987 16 1 0.000016866 0.000078928 -0.000041117 17 1 0.000081462 0.000080944 0.000255805 18 1 -0.000006575 -0.000024287 -0.000057437 19 1 0.000014990 -0.000028302 0.000035355 20 1 0.000000701 0.000019364 -0.000021331 21 1 -0.000006346 -0.000000206 -0.000003859 22 1 0.000018525 0.000019605 -0.000015943 23 1 0.000011685 0.000016610 0.000009929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433946 RMS 0.000091736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235508 RMS 0.000049526 Search for a saddle point. Step number 93 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 86 87 88 89 90 91 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 --- -0.00003 0.00159 0.00560 0.01019 0.01163 Eigenvalues --- 0.01455 0.01636 0.02241 0.02799 0.03040 Eigenvalues --- 0.03298 0.03571 0.03979 0.04271 0.04371 Eigenvalues --- 0.05543 0.06341 0.07212 0.08037 0.08723 Eigenvalues --- 0.09671 0.10498 0.11366 0.11663 0.12025 Eigenvalues --- 0.12548 0.12810 0.13417 0.15563 0.16146 Eigenvalues --- 0.18452 0.18953 0.21831 0.22253 0.25998 Eigenvalues --- 0.29622 0.30225 0.32025 0.32892 0.34078 Eigenvalues --- 0.35052 0.35656 0.35846 0.36265 0.36585 Eigenvalues --- 0.37002 0.37437 0.38776 0.42246 0.44322 Eigenvalues --- 0.44977 0.47180 0.51890 0.54296 0.61782 Eigenvalues --- 0.73147 0.76130 0.79352 0.94339 1.18731 Eigenvalues --- 1.37739 3.76184 6.16368 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.44742 -0.44151 -0.44025 0.36480 0.30042 D3 D38 D37 D36 D41 1 -0.23593 -0.08703 -0.08597 -0.08401 -0.08399 RFO step: Lambda0=2.129038810D-06 Lambda=-1.98714199D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09435180 RMS(Int)= 0.00142005 Iteration 2 RMS(Cart)= 0.00322848 RMS(Int)= 0.00025374 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00025373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66331 -0.00009 0.00000 -0.00026 -0.00030 2.66301 R2 2.82970 0.00002 0.00000 0.00004 -0.00001 2.82969 R3 2.29878 -0.00005 0.00000 -0.00004 -0.00004 2.29875 R4 9.95489 0.00006 0.00000 0.09860 0.09860 10.05348 R5 2.66286 0.00003 0.00000 -0.00008 -0.00006 2.66280 R6 2.82973 0.00005 0.00000 0.00004 0.00010 2.82983 R7 2.29879 0.00005 0.00000 0.00001 0.00001 2.29880 R8 2.54859 0.00003 0.00000 0.00013 0.00014 2.54873 R9 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06075 R10 2.06051 0.00001 0.00000 0.00006 0.00006 2.06057 R11 2.80043 -0.00003 0.00000 -0.00008 -0.00009 2.80035 R12 2.53594 0.00004 0.00000 0.00009 0.00010 2.53603 R13 2.08072 0.00000 0.00000 0.00002 0.00002 2.08074 R14 2.87564 -0.00002 0.00000 -0.00019 -0.00020 2.87544 R15 2.12747 0.00003 0.00000 -0.00025 -0.00025 2.12722 R16 2.12581 0.00000 0.00000 0.00033 0.00033 2.12614 R17 2.80040 0.00001 0.00000 -0.00010 -0.00010 2.80030 R18 2.12598 -0.00006 0.00000 0.00002 0.00002 2.12600 R19 2.12749 0.00000 0.00000 -0.00004 -0.00004 2.12745 R20 2.53605 -0.00001 0.00000 0.00002 0.00002 2.53608 R21 2.08060 0.00001 0.00000 0.00006 0.00006 2.08067 R22 2.73660 -0.00005 0.00000 -0.00018 -0.00017 2.73643 R23 2.07881 -0.00001 0.00000 0.00000 0.00000 2.07881 R24 2.07881 0.00000 0.00000 -0.00001 -0.00001 2.07880 A1 1.88937 0.00003 0.00000 -0.00004 0.00011 1.88948 A2 2.04300 -0.00004 0.00000 0.00027 0.00010 2.04310 A3 2.91369 0.00007 0.00000 0.02584 0.02545 2.93915 A4 2.35081 0.00001 0.00000 -0.00023 -0.00021 2.35060 A5 1.02613 0.00004 0.00000 0.02337 0.02374 1.04987 A6 1.32494 -0.00003 0.00000 -0.02401 -0.02419 1.30075 A7 1.87651 0.00001 0.00000 0.00021 0.00011 1.87661 A8 1.88963 -0.00001 0.00000 -0.00013 -0.00010 1.88953 A9 2.04294 0.00001 0.00000 -0.00015 -0.00016 2.04277 A10 2.35062 0.00000 0.00000 0.00028 0.00027 2.35088 A11 1.88451 -0.00001 0.00000 0.00001 0.00003 1.88453 A12 2.12304 0.00002 0.00000 0.00000 -0.00001 2.12303 A13 2.27564 0.00000 0.00000 -0.00001 -0.00002 2.27562 A14 1.88475 -0.00002 0.00000 -0.00005 -0.00013 1.88462 A15 2.12293 0.00002 0.00000 0.00053 0.00057 2.12350 A16 2.27551 -0.00001 0.00000 -0.00048 -0.00044 2.27506 A17 2.15234 -0.00004 0.00000 0.00035 0.00032 2.15266 A18 2.01163 0.00005 0.00000 -0.00009 -0.00008 2.01156 A19 2.11917 -0.00001 0.00000 -0.00024 -0.00023 2.11894 A20 2.02108 0.00007 0.00000 0.00063 0.00060 2.02167 A21 1.88296 -0.00019 0.00000 0.00085 0.00086 1.88382 A22 1.89061 0.00001 0.00000 -0.00107 -0.00106 1.88955 A23 1.90259 0.00024 0.00000 0.00089 0.00090 1.90349 A24 1.90194 -0.00013 0.00000 0.00007 0.00009 1.90203 A25 1.85794 0.00000 0.00000 -0.00158 -0.00158 1.85635 A26 2.02191 -0.00007 0.00000 0.00056 0.00051 2.02243 A27 1.90110 0.00004 0.00000 0.00028 0.00030 1.90139 A28 1.90434 0.00000 0.00000 -0.00045 -0.00043 1.90391 A29 1.89043 -0.00002 0.00000 -0.00066 -0.00065 1.88978 A30 1.88130 0.00007 0.00000 0.00019 0.00020 1.88150 A31 1.85798 -0.00002 0.00000 0.00003 0.00003 1.85800 A32 2.15184 0.00002 0.00000 0.00044 0.00042 2.15226 A33 2.01222 -0.00002 0.00000 -0.00042 -0.00041 2.01181 A34 2.11906 0.00000 0.00000 0.00000 0.00001 2.11907 A35 2.10607 0.00002 0.00000 0.00005 0.00004 2.10612 A36 2.12707 -0.00001 0.00000 -0.00005 -0.00004 2.12703 A37 2.05004 -0.00001 0.00000 -0.00001 0.00000 2.05004 A38 2.10632 -0.00001 0.00000 0.00003 0.00002 2.10634 A39 2.12671 0.00002 0.00000 -0.00001 -0.00001 2.12671 A40 2.05015 -0.00001 0.00000 -0.00002 -0.00001 2.05013 A41 2.68509 0.00001 0.00000 0.01206 0.01206 2.69715 D1 -0.00352 0.00003 0.00000 0.00187 0.00262 -0.00090 D2 3.13587 0.00007 0.00000 0.00231 0.00227 3.13814 D3 0.11661 0.00003 0.00000 -0.07427 -0.07471 0.04190 D4 0.00244 -0.00001 0.00000 -0.00124 -0.00206 0.00039 D5 -3.13930 0.00000 0.00000 -0.00205 -0.00287 3.14102 D6 -3.13639 -0.00006 0.00000 -0.00179 -0.00161 -3.13800 D7 0.00506 -0.00005 0.00000 -0.00260 -0.00243 0.00263 D8 -3.10749 -0.00001 0.00000 -0.02519 -0.02380 -3.13129 D9 0.03396 -0.00001 0.00000 -0.02601 -0.02461 0.00935 D10 -0.23478 0.00003 0.00000 0.09884 0.09912 -0.13566 D11 -0.10132 0.00003 0.00000 0.01226 0.01252 -0.08880 D12 3.01909 0.00000 0.00000 0.02927 0.02874 3.04784 D13 0.00329 -0.00004 0.00000 -0.00181 -0.00224 0.00105 D14 -3.13867 -0.00001 0.00000 -0.00194 -0.00222 -3.14089 D15 -0.00179 0.00004 0.00000 0.00105 0.00096 -0.00082 D16 3.13911 0.00003 0.00000 0.00013 0.00039 3.13950 D17 3.14027 0.00000 0.00000 0.00122 0.00094 3.14120 D18 -0.00203 -0.00001 0.00000 0.00030 0.00037 -0.00166 D19 -0.00039 -0.00002 0.00000 0.00011 0.00065 0.00026 D20 3.14137 -0.00003 0.00000 0.00102 0.00156 -3.14026 D21 -3.14120 -0.00001 0.00000 0.00114 0.00128 -3.13992 D22 0.00056 -0.00002 0.00000 0.00205 0.00219 0.00275 D23 -0.08869 -0.00013 0.00000 0.01337 0.01337 -0.07532 D24 2.04801 0.00007 0.00000 0.01562 0.01562 2.06363 D25 -2.23052 -0.00002 0.00000 0.01367 0.01367 -2.21685 D26 3.06268 -0.00008 0.00000 0.01167 0.01166 3.07434 D27 -1.08381 0.00012 0.00000 0.01392 0.01392 -1.06989 D28 0.92084 0.00003 0.00000 0.01196 0.01197 0.93281 D29 0.00610 0.00007 0.00000 -0.00055 -0.00055 0.00555 D30 -3.13312 0.00003 0.00000 -0.00082 -0.00082 -3.13394 D31 3.13733 0.00001 0.00000 0.00125 0.00125 3.13859 D32 -0.00189 -0.00002 0.00000 0.00099 0.00099 -0.00090 D33 0.12628 0.00009 0.00000 -0.01914 -0.01914 0.10714 D34 2.26181 0.00005 0.00000 -0.01938 -0.01939 2.24242 D35 -1.99977 0.00005 0.00000 -0.01943 -0.01943 -2.01920 D36 -2.00000 0.00011 0.00000 -0.02139 -0.02139 -2.02139 D37 0.13553 0.00007 0.00000 -0.02164 -0.02164 0.11389 D38 2.15714 0.00007 0.00000 -0.02169 -0.02169 2.13546 D39 2.26212 0.00005 0.00000 -0.02004 -0.02004 2.24208 D40 -1.88553 0.00001 0.00000 -0.02029 -0.02029 -1.90582 D41 0.13608 0.00001 0.00000 -0.02034 -0.02034 0.11574 D42 2.97813 -0.00006 0.00000 -0.11969 -0.11967 2.85845 D43 -1.09713 0.00005 0.00000 -0.11775 -0.11777 -1.21490 D44 0.95200 0.00002 0.00000 -0.11807 -0.11807 0.83393 D45 -0.09515 0.00000 0.00000 0.01414 0.01414 -0.08101 D46 3.05803 -0.00001 0.00000 0.01183 0.01183 3.06986 D47 -2.23632 0.00001 0.00000 0.01389 0.01390 -2.22243 D48 0.91686 0.00000 0.00000 0.01158 0.01159 0.92845 D49 2.04312 0.00001 0.00000 0.01409 0.01409 2.05720 D50 -1.08688 0.00000 0.00000 0.01178 0.01178 -1.07510 D51 0.01281 -0.00006 0.00000 -0.00135 -0.00135 0.01146 D52 -3.13122 -0.00001 0.00000 -0.00153 -0.00153 -3.13274 D53 -3.14106 -0.00005 0.00000 0.00109 0.00110 -3.13997 D54 -0.00190 0.00000 0.00000 0.00092 0.00092 -0.00099 D55 0.03621 0.00003 0.00000 -0.00613 -0.00613 0.03008 D56 -3.10765 0.00006 0.00000 -0.00588 -0.00587 -3.11353 D57 -3.10306 -0.00002 0.00000 -0.00596 -0.00596 -3.10902 D58 0.03627 0.00001 0.00000 -0.00571 -0.00571 0.03056 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.362440 0.001800 NO RMS Displacement 0.095290 0.001200 NO Predicted change in Energy= 3.151009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592669 -1.796135 0.439083 2 8 0 -5.851551 -2.344249 0.121844 3 6 0 -6.266254 -1.775882 -1.099028 4 6 0 -5.203645 -0.826591 -1.559636 5 6 0 -4.210777 -0.838489 -0.646871 6 1 0 -5.301953 -0.265255 -2.489383 7 1 0 -3.270093 -0.287703 -0.619703 8 8 0 -7.343685 -2.132137 -1.537235 9 8 0 -4.071180 -2.169337 1.472769 10 6 0 1.656361 1.944208 1.508456 11 6 0 0.816264 1.538648 0.357055 12 6 0 1.548673 0.862215 -0.792436 13 6 0 2.981884 0.565400 -0.560688 14 6 0 3.643487 0.942739 0.544279 15 6 0 2.966214 1.666808 1.599692 16 1 0 1.024762 -0.101441 -1.042595 17 1 0 0.014338 0.847424 0.739502 18 1 0 0.287773 2.452152 -0.032903 19 1 0 1.128913 2.491512 2.305099 20 1 0 3.484308 0.013142 -1.369930 21 1 0 4.710400 0.716608 0.688112 22 1 0 3.565401 1.973800 2.469665 23 1 0 1.475567 1.512150 -1.708769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409203 0.000000 3 C 2.273122 1.409095 0.000000 4 C 2.303950 2.355937 1.497481 0.000000 5 C 1.497406 2.355923 2.303939 1.348728 0.000000 6 H 3.379733 3.382718 2.268249 1.090501 2.216780 7 H 2.268393 3.382780 3.379558 2.216416 1.090409 8 O 3.403942 2.241427 1.216471 2.506935 3.504480 9 O 1.216444 2.241721 3.404011 3.504414 2.506694 10 C 7.360985 8.756843 9.132681 8.009381 6.841940 11 C 6.354846 7.719584 7.954140 6.745915 5.650646 12 C 6.804377 8.116689 8.253886 7.002461 6.007067 13 C 7.996890 9.325314 9.555075 8.362919 7.328896 14 C 8.680251 10.056763 10.406455 9.264379 8.141319 15 C 8.394981 9.799265 10.216343 9.107414 7.926713 16 H 6.051685 7.325967 7.481033 6.291759 5.301954 17 H 5.320073 6.706484 7.050373 5.942702 4.755621 18 H 6.487637 7.792349 7.871985 6.575465 5.607337 19 H 7.389346 8.768014 9.191693 8.126947 6.950923 20 H 8.472518 9.743764 9.917028 8.730502 7.775759 21 H 9.639657 11.011100 11.397075 10.282127 9.153574 22 H 9.213566 10.622467 11.111126 10.048564 8.836896 23 H 7.237507 8.479954 8.433192 7.078406 6.244009 6 7 8 9 10 6 H 0.000000 7 H 2.761279 0.000000 8 O 2.925834 4.564861 0.000000 9 O 4.564973 2.925872 4.446436 0.000000 10 C 8.323615 5.812093 10.338938 7.051755 0.000000 11 C 6.984902 4.581258 9.145915 6.235470 1.481879 12 C 7.147160 4.957081 9.412487 6.775265 2.544879 13 C 8.545865 6.310188 10.716703 7.833227 2.817708 14 C 9.522775 7.118035 11.597651 8.370376 2.425129 15 C 9.424224 6.901982 11.426562 8.016049 1.342011 16 H 6.492100 4.319642 8.625503 6.047469 3.330383 17 H 6.318758 3.731412 8.258439 5.131275 2.119072 18 H 6.683085 4.528746 9.028724 6.528834 2.122929 19 H 8.481913 5.969066 10.388771 7.032585 1.101082 20 H 8.861662 6.802593 11.039730 8.362389 3.918611 21 H 10.550249 8.149067 12.584454 9.276881 3.392215 22 H 10.403629 7.834703 12.325670 8.745099 2.137577 23 H 7.050057 5.191032 9.544080 7.378478 3.251137 11 12 13 14 15 11 C 0.000000 12 C 1.521615 0.000000 13 C 2.545461 1.481856 0.000000 14 C 2.895401 2.486269 1.342033 0.000000 15 C 2.486535 2.894662 2.424992 1.448058 0.000000 16 H 2.166190 1.125031 2.123025 3.235150 3.725268 17 H 1.125674 2.168234 3.252132 3.635645 3.181964 18 H 1.125105 2.166717 3.331160 3.724551 3.233602 19 H 2.191021 3.524986 3.918691 3.438353 2.133873 20 H 3.525351 2.191142 1.101041 2.133936 3.438268 21 H 3.993700 3.494244 2.137787 1.100058 2.185416 22 H 3.494315 3.993009 3.392215 2.185475 1.100056 23 H 2.168642 1.125800 2.117407 3.178101 3.632060 16 17 18 19 20 16 H 0.000000 17 H 2.257691 0.000000 18 H 2.843144 1.801812 0.000000 19 H 4.235717 2.529110 2.485019 0.000000 20 H 2.483876 4.145651 4.237245 5.019566 0.000000 21 H 4.153129 4.698165 4.805373 4.311842 2.496739 22 H 4.805980 4.107583 4.151448 2.496314 4.311989 23 H 1.802966 2.927640 2.258979 4.146137 2.529204 21 22 23 21 H 0.000000 22 H 2.462821 0.000000 23 H 4.103909 4.694661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.031377 -0.904031 -0.275368 2 8 0 -4.431159 -0.776013 -0.375735 3 6 0 -4.774516 0.507517 0.093525 4 6 0 -3.516832 1.208996 0.504143 5 6 0 -2.482627 0.371346 0.285447 6 1 0 -3.531703 2.224697 0.900782 7 1 0 -1.414374 0.509153 0.455263 8 8 0 -5.954601 0.802644 0.083572 9 8 0 -2.544963 -1.959347 -0.635151 10 6 0 4.204486 -0.841850 1.074640 11 6 0 3.138932 0.154861 0.815554 12 6 0 3.443753 1.186908 -0.260214 13 6 0 4.704379 0.984164 -1.012286 14 6 0 5.588307 0.016894 -0.722260 15 6 0 5.339394 -0.910430 0.361706 16 1 0 2.593362 1.209086 -0.996446 17 1 0 2.202815 -0.403585 0.534546 18 1 0 2.912533 0.687804 1.780218 19 1 0 4.001762 -1.542598 1.899405 20 1 0 4.880535 1.694797 -1.834638 21 1 0 6.521371 -0.107005 -1.291618 22 1 0 6.111595 -1.665475 0.570838 23 1 0 3.484493 2.208615 0.210829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0042796 0.1540501 0.1490490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.5566137593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011681 0.001459 0.000368 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936424114224E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9979 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 -0.000133051 0.000218942 0.000096452 2 8 0.000022007 -0.000072923 0.000117237 3 6 0.000056589 -0.000056315 -0.000076043 4 6 0.000050133 -0.000046074 -0.000035264 5 6 -0.000061181 0.000018475 -0.000096690 6 1 -0.000023272 0.000056222 0.000033255 7 1 0.000010825 -0.000054028 -0.000004039 8 8 -0.000032442 0.000023930 -0.000027811 9 8 0.000055919 -0.000101087 -0.000021898 10 6 -0.000048801 0.000204282 -0.000064490 11 6 -0.000024914 -0.000166053 -0.000043326 12 6 -0.000001344 0.000188584 -0.000149264 13 6 0.000019175 -0.000058957 0.000112425 14 6 -0.000053947 -0.000126369 0.000025833 15 6 -0.000049537 -0.000021543 0.000003958 16 1 -0.000001931 0.000037465 -0.000042051 17 1 0.000131297 -0.000064180 0.000253376 18 1 0.000059511 0.000001715 -0.000079116 19 1 0.000008642 -0.000050951 0.000040847 20 1 0.000019141 0.000043968 -0.000019676 21 1 -0.000007461 0.000001189 -0.000006997 22 1 0.000014259 0.000028096 -0.000014559 23 1 -0.000009620 -0.000004387 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253376 RMS 0.000079142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170927 RMS 0.000044280 Search for a saddle point. Step number 94 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 85 86 87 88 89 90 91 92 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 --- -0.00002 0.00320 0.00557 0.00923 0.01137 Eigenvalues --- 0.01422 0.01624 0.02234 0.02802 0.03055 Eigenvalues --- 0.03259 0.03567 0.03971 0.04267 0.04353 Eigenvalues --- 0.05536 0.06344 0.07132 0.08024 0.08561 Eigenvalues --- 0.09662 0.10459 0.11320 0.11606 0.11966 Eigenvalues --- 0.12522 0.12715 0.13366 0.15553 0.16129 Eigenvalues --- 0.18401 0.18864 0.21787 0.22189 0.25882 Eigenvalues --- 0.29601 0.30211 0.32019 0.32859 0.34010 Eigenvalues --- 0.35031 0.35618 0.35780 0.36128 0.36570 Eigenvalues --- 0.37000 0.37411 0.38755 0.42172 0.44266 Eigenvalues --- 0.44946 0.47149 0.51866 0.54274 0.61352 Eigenvalues --- 0.72918 0.76126 0.79335 0.94002 1.18713 Eigenvalues --- 1.37435 3.67739 6.14471 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.43446 -0.42893 -0.42757 0.35651 0.34101 D3 A3 D12 A6 A5 1 -0.26819 0.08734 0.08674 -0.08447 0.08445 RFO step: Lambda0=6.752422787D-07 Lambda=-9.27616595D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06322441 RMS(Int)= 0.00067697 Iteration 2 RMS(Cart)= 0.00139993 RMS(Int)= 0.00009842 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00009842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66301 0.00001 0.00000 0.00016 0.00014 2.66315 R2 2.82969 0.00003 0.00000 0.00007 0.00004 2.82973 R3 2.29875 0.00004 0.00000 0.00001 0.00001 2.29876 R4 10.05348 0.00005 0.00000 -0.06533 -0.06533 9.98815 R5 2.66280 0.00010 0.00000 0.00003 0.00004 2.66284 R6 2.82983 0.00001 0.00000 -0.00009 -0.00007 2.82976 R7 2.29880 0.00003 0.00000 -0.00001 -0.00001 2.29879 R8 2.54873 -0.00004 0.00000 -0.00009 -0.00008 2.54865 R9 2.06075 0.00000 0.00000 0.00001 0.00001 2.06076 R10 2.06057 -0.00002 0.00000 -0.00002 -0.00002 2.06055 R11 2.80035 -0.00004 0.00000 0.00004 0.00004 2.80038 R12 2.53603 -0.00004 0.00000 -0.00003 -0.00002 2.53601 R13 2.08074 0.00000 0.00000 -0.00002 -0.00002 2.08073 R14 2.87544 0.00001 0.00000 0.00013 0.00012 2.87556 R15 2.12722 0.00007 0.00000 0.00009 0.00009 2.12731 R16 2.12614 0.00000 0.00000 -0.00017 -0.00017 2.12597 R17 2.80030 0.00003 0.00000 0.00007 0.00007 2.80037 R18 2.12600 -0.00002 0.00000 0.00000 0.00000 2.12600 R19 2.12745 0.00000 0.00000 0.00001 0.00001 2.12747 R20 2.53608 -0.00004 0.00000 -0.00002 -0.00001 2.53606 R21 2.08067 0.00000 0.00000 -0.00005 -0.00005 2.08062 R22 2.73643 0.00000 0.00000 0.00009 0.00010 2.73653 R23 2.07881 -0.00001 0.00000 0.00000 0.00000 2.07881 R24 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A1 1.88948 0.00000 0.00000 -0.00014 -0.00008 1.88941 A2 2.04310 -0.00003 0.00000 0.00012 0.00004 2.04314 A3 2.93915 0.00006 0.00000 -0.01530 -0.01540 2.92374 A4 2.35060 0.00003 0.00000 0.00002 0.00003 2.35064 A5 1.04987 0.00006 0.00000 -0.01467 -0.01451 1.03536 A6 1.30075 -0.00003 0.00000 0.01474 0.01466 1.31541 A7 1.87661 -0.00003 0.00000 -0.00001 -0.00005 1.87656 A8 1.88953 0.00001 0.00000 0.00006 0.00007 1.88959 A9 2.04277 0.00003 0.00000 0.00008 0.00007 2.04285 A10 2.35088 -0.00004 0.00000 -0.00013 -0.00014 2.35075 A11 1.88453 -0.00001 0.00000 -0.00003 -0.00002 1.88451 A12 2.12303 0.00001 0.00000 -0.00004 -0.00004 2.12299 A13 2.27562 -0.00001 0.00000 0.00007 0.00006 2.27568 A14 1.88462 0.00003 0.00000 0.00012 0.00008 1.88470 A15 2.12350 -0.00004 0.00000 -0.00031 -0.00029 2.12321 A16 2.27506 0.00001 0.00000 0.00019 0.00021 2.27527 A17 2.15266 -0.00005 0.00000 -0.00025 -0.00026 2.15240 A18 2.01156 0.00005 0.00000 0.00014 0.00015 2.01171 A19 2.11894 0.00000 0.00000 0.00010 0.00010 2.11904 A20 2.02167 0.00009 0.00000 -0.00036 -0.00038 2.02130 A21 1.88382 -0.00017 0.00000 -0.00025 -0.00024 1.88358 A22 1.88955 0.00000 0.00000 0.00060 0.00061 1.89016 A23 1.90349 0.00013 0.00000 -0.00054 -0.00054 1.90295 A24 1.90203 -0.00012 0.00000 -0.00014 -0.00014 1.90189 A25 1.85635 0.00007 0.00000 0.00081 0.00080 1.85716 A26 2.02243 -0.00009 0.00000 -0.00036 -0.00038 2.02204 A27 1.90139 0.00005 0.00000 -0.00023 -0.00023 1.90117 A28 1.90391 0.00001 0.00000 0.00032 0.00033 1.90423 A29 1.88978 -0.00002 0.00000 0.00035 0.00036 1.89014 A30 1.88150 0.00008 0.00000 -0.00009 -0.00009 1.88142 A31 1.85800 -0.00003 0.00000 0.00005 0.00005 1.85805 A32 2.15226 0.00002 0.00000 -0.00028 -0.00030 2.15196 A33 2.01181 0.00000 0.00000 0.00025 0.00026 2.01207 A34 2.11907 -0.00002 0.00000 0.00002 0.00003 2.11910 A35 2.10612 0.00002 0.00000 -0.00001 -0.00002 2.10610 A36 2.12703 -0.00002 0.00000 0.00001 0.00002 2.12704 A37 2.05004 -0.00001 0.00000 0.00000 0.00000 2.05004 A38 2.10634 0.00000 0.00000 -0.00001 -0.00002 2.10632 A39 2.12671 0.00001 0.00000 0.00001 0.00001 2.12672 A40 2.05013 -0.00001 0.00000 0.00000 0.00000 2.05014 A41 2.69715 -0.00002 0.00000 -0.00628 -0.00628 2.69087 D1 -0.00090 0.00000 0.00000 -0.00230 -0.00201 -0.00290 D2 3.13814 0.00006 0.00000 -0.00175 -0.00176 3.13637 D3 0.04190 0.00001 0.00000 0.04794 0.04777 0.08966 D4 0.00039 0.00002 0.00000 0.00199 0.00167 0.00205 D5 3.14102 0.00003 0.00000 0.00235 0.00204 -3.14013 D6 -3.13800 -0.00006 0.00000 0.00130 0.00137 -3.13664 D7 0.00263 -0.00005 0.00000 0.00166 0.00173 0.00437 D8 -3.13129 0.00002 0.00000 0.01445 0.01498 -3.11631 D9 0.00935 0.00003 0.00000 0.01481 0.01535 0.02469 D10 -0.13566 0.00002 0.00000 -0.06161 -0.06149 -0.19715 D11 -0.08880 0.00003 0.00000 -0.00619 -0.00610 -0.09491 D12 3.04784 -0.00002 0.00000 -0.01587 -0.01609 3.03175 D13 0.00105 -0.00001 0.00000 0.00179 0.00163 0.00268 D14 -3.14089 0.00002 0.00000 0.00180 0.00169 -3.13920 D15 -0.00082 0.00003 0.00000 -0.00056 -0.00059 -0.00141 D16 3.13950 0.00003 0.00000 -0.00047 -0.00037 3.13913 D17 3.14120 -0.00001 0.00000 -0.00056 -0.00067 3.14053 D18 -0.00166 0.00000 0.00000 -0.00048 -0.00045 -0.00211 D19 0.00026 -0.00003 0.00000 -0.00085 -0.00064 -0.00038 D20 -3.14026 -0.00003 0.00000 -0.00126 -0.00105 -3.14131 D21 -3.13992 -0.00004 0.00000 -0.00094 -0.00088 -3.14080 D22 0.00275 -0.00004 0.00000 -0.00135 -0.00129 0.00145 D23 -0.07532 -0.00009 0.00000 -0.00962 -0.00962 -0.08494 D24 2.06363 0.00001 0.00000 -0.01077 -0.01077 2.05286 D25 -2.21685 0.00000 0.00000 -0.00965 -0.00965 -2.22650 D26 3.07434 -0.00004 0.00000 -0.00851 -0.00851 3.06584 D27 -1.06989 0.00006 0.00000 -0.00966 -0.00966 -1.07955 D28 0.93281 0.00005 0.00000 -0.00854 -0.00854 0.92428 D29 0.00555 0.00003 0.00000 0.00019 0.00019 0.00574 D30 -3.13394 0.00002 0.00000 0.00029 0.00029 -3.13365 D31 3.13859 -0.00002 0.00000 -0.00099 -0.00099 3.13760 D32 -0.00090 -0.00003 0.00000 -0.00088 -0.00088 -0.00179 D33 0.10714 0.00007 0.00000 0.01386 0.01386 0.12100 D34 2.24242 0.00002 0.00000 0.01388 0.01388 2.25630 D35 -2.01920 0.00002 0.00000 0.01399 0.01399 -2.00521 D36 -2.02139 0.00013 0.00000 0.01487 0.01487 -2.00652 D37 0.11389 0.00008 0.00000 0.01489 0.01489 0.12878 D38 2.13546 0.00008 0.00000 0.01499 0.01500 2.15046 D39 2.24208 0.00004 0.00000 0.01428 0.01428 2.25636 D40 -1.90582 -0.00001 0.00000 0.01430 0.01430 -1.89152 D41 0.11574 -0.00001 0.00000 0.01441 0.01441 0.13015 D42 2.85845 -0.00004 0.00000 0.07952 0.07952 2.93798 D43 -1.21490 0.00004 0.00000 0.07855 0.07854 -1.13636 D44 0.83393 0.00000 0.00000 0.07854 0.07854 0.91247 D45 -0.08101 0.00000 0.00000 -0.01015 -0.01015 -0.09116 D46 3.06986 0.00000 0.00000 -0.00872 -0.00872 3.06115 D47 -2.22243 0.00001 0.00000 -0.00986 -0.00986 -2.23229 D48 0.92845 0.00002 0.00000 -0.00843 -0.00843 0.92002 D49 2.05720 0.00001 0.00000 -0.01005 -0.01005 2.04715 D50 -1.07510 0.00002 0.00000 -0.00862 -0.00862 -1.08373 D51 0.01146 -0.00005 0.00000 0.00074 0.00074 0.01220 D52 -3.13274 0.00000 0.00000 0.00078 0.00078 -3.13196 D53 -3.13997 -0.00006 0.00000 -0.00077 -0.00077 -3.14074 D54 -0.00099 0.00000 0.00000 -0.00073 -0.00073 -0.00172 D55 0.03008 0.00004 0.00000 0.00474 0.00474 0.03481 D56 -3.11353 0.00005 0.00000 0.00464 0.00464 -3.10889 D57 -3.10902 -0.00001 0.00000 0.00470 0.00470 -3.10432 D58 0.03056 0.00000 0.00000 0.00460 0.00460 0.03516 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.235421 0.001800 NO RMS Displacement 0.063469 0.001200 NO Predicted change in Energy= 2.430016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.573434 -1.768286 0.466051 2 8 0 -5.828639 -2.312515 0.127903 3 6 0 -6.200639 -1.776835 -1.121202 4 6 0 -5.113183 -0.854827 -1.579112 5 6 0 -4.147635 -0.850039 -0.637493 6 1 0 -5.177373 -0.321362 -2.528059 7 1 0 -3.200831 -0.310504 -0.599637 8 8 0 -7.269475 -2.133335 -1.579774 9 8 0 -4.087736 -2.114126 1.526355 10 6 0 1.661903 1.952967 1.518923 11 6 0 0.788430 1.572229 0.383976 12 6 0 1.481568 0.887530 -0.784891 13 6 0 2.908036 0.543115 -0.578542 14 6 0 3.600264 0.895702 0.515777 15 6 0 2.964780 1.638051 1.584468 16 1 0 0.923514 -0.055903 -1.038286 17 1 0 -0.018649 0.894761 0.780096 18 1 0 0.270743 2.498585 0.010447 19 1 0 1.165722 2.513708 2.326226 20 1 0 3.378646 -0.021962 -1.397965 21 1 0 4.661665 0.635008 0.640678 22 1 0 3.589391 1.926930 2.442683 23 1 0 1.415470 1.550692 -1.692244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409279 0.000000 3 C 2.273156 1.409113 0.000000 4 C 2.304003 2.355978 1.497445 0.000000 5 C 1.497429 2.355938 2.303855 1.348685 0.000000 6 H 3.379797 3.382747 2.268198 1.090507 2.216777 7 H 2.268228 3.382711 3.379497 2.216472 1.090399 8 O 3.404012 2.241490 1.216467 2.506826 3.504372 9 O 1.216451 2.241822 3.404068 3.504469 2.506740 10 C 7.337281 8.731408 9.094022 7.961364 6.801302 11 C 6.317861 7.677396 7.894864 6.676327 5.592452 12 C 6.729136 8.031974 8.138074 6.867120 5.893115 13 C 7.899756 9.218632 9.415126 8.203373 7.192138 14 C 8.597014 9.967312 10.289793 9.131104 8.025434 15 C 8.347374 9.749501 10.148251 9.026415 7.855836 16 H 5.950775 7.214143 7.329531 6.113303 5.148576 17 H 5.285501 6.668430 6.997811 5.880578 4.701321 18 H 6.471462 7.769359 7.838280 6.539016 5.581682 19 H 7.398219 8.777593 9.195477 8.125475 6.951992 20 H 8.352232 9.609839 9.742632 8.534497 7.609792 21 H 9.544285 10.908588 11.265471 10.133841 9.024569 22 H 9.175697 10.584441 11.057297 9.982374 8.778417 23 H 7.179194 8.409186 8.330884 6.958637 6.150134 6 7 8 9 10 6 H 0.000000 7 H 2.761458 0.000000 8 O 2.925642 4.564783 0.000000 9 O 4.565040 2.925661 4.446557 0.000000 10 C 8.265975 5.766956 10.298995 7.042702 0.000000 11 C 6.903365 4.519555 9.083906 6.218620 1.481898 12 C 6.988674 4.836783 9.291836 6.735648 2.544649 13 C 8.361924 6.168255 10.571072 7.773824 2.817781 14 C 9.369797 6.996712 11.476830 8.317793 2.425150 15 C 9.329890 6.825096 11.356749 7.988754 1.341997 16 H 6.285755 4.155413 8.469592 5.993854 3.334680 17 H 6.247823 3.671867 8.204440 5.115445 2.118943 18 H 6.639133 4.507218 8.991016 6.524678 2.123329 19 H 8.475646 5.966878 10.392516 7.046664 1.101074 20 H 8.635521 6.634011 10.856953 8.287078 3.918646 21 H 10.380858 8.015686 12.447740 9.213803 3.392182 22 H 10.325660 7.769745 12.271140 8.723994 2.137573 23 H 6.904256 5.095888 9.434668 7.353607 3.245635 11 12 13 14 15 11 C 0.000000 12 C 1.521679 0.000000 13 C 2.545241 1.481894 0.000000 14 C 2.895077 2.486097 1.342026 0.000000 15 C 2.486366 2.894316 2.425019 1.448109 0.000000 16 H 2.166077 1.125033 2.123326 3.238156 3.730293 17 H 1.125722 2.167923 3.245772 3.628552 3.178103 18 H 1.125015 2.166601 3.335579 3.729652 3.236649 19 H 2.191134 3.524666 3.918747 3.438410 2.133915 20 H 3.525050 2.191332 1.101017 2.133923 3.438289 21 H 3.993273 3.494142 2.137793 1.100061 2.185463 22 H 3.494205 3.992556 3.392196 2.185524 1.100056 23 H 2.168947 1.125807 2.117380 3.174539 3.625581 16 17 18 19 20 16 H 0.000000 17 H 2.257862 0.000000 18 H 2.837492 1.802321 0.000000 19 H 4.240460 2.532636 2.482750 0.000000 20 H 2.481571 4.138350 4.242151 5.019587 0.000000 21 H 4.155725 4.689589 4.811476 4.311868 2.496760 22 H 4.812034 4.104573 4.154032 2.496406 4.311979 23 H 1.803006 2.932474 2.260101 4.139792 2.532569 21 22 23 21 H 0.000000 22 H 2.462936 0.000000 23 H 4.101071 4.686695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.008425 -0.921834 -0.271040 2 8 0 -4.406495 -0.771594 -0.365350 3 6 0 -4.725592 0.523376 0.089438 4 6 0 -3.453846 1.209576 0.482034 5 6 0 -2.435043 0.352189 0.267840 6 1 0 -3.449454 2.230584 0.865087 7 1 0 -1.363419 0.474790 0.427713 8 8 0 -5.900757 0.837620 0.083969 9 8 0 -2.541928 -1.990284 -0.618241 10 6 0 4.209082 -0.874179 1.048437 11 6 0 3.121285 0.113568 0.855890 12 6 0 3.380417 1.189370 -0.188622 13 6 0 4.613571 1.024705 -0.993748 14 6 0 5.517981 0.059435 -0.767190 15 6 0 5.319671 -0.903909 0.295666 16 1 0 2.503111 1.234496 -0.891472 17 1 0 2.186934 -0.449782 0.578625 18 1 0 2.913047 0.607013 1.845237 19 1 0 4.044270 -1.603020 1.857136 20 1 0 4.751574 1.762927 -1.798870 21 1 0 6.430377 -0.035737 -1.374322 22 1 0 6.109211 -1.653118 0.455155 23 1 0 3.433180 2.192116 0.320454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763985 0.1570387 0.1515554 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 384.2424403406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008326 -0.000958 -0.000278 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936428405926E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9979 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 -0.000129191 0.000116365 0.000023382 2 8 0.000022914 0.000026090 0.000149090 3 6 0.000050688 -0.000084896 -0.000050920 4 6 0.000036365 -0.000026480 -0.000050030 5 6 -0.000015620 0.000023726 -0.000023587 6 1 -0.000009350 0.000039601 0.000023792 7 1 0.000003948 -0.000019839 -0.000004436 8 8 -0.000041332 -0.000000827 -0.000029239 9 8 0.000026754 -0.000088866 -0.000050800 10 6 -0.000070138 0.000227112 -0.000078250 11 6 0.000017369 -0.000289774 -0.000092302 12 6 0.000003080 0.000176818 -0.000135743 13 6 0.000007370 -0.000045434 0.000091039 14 6 -0.000052226 -0.000087007 0.000048631 15 6 -0.000016216 -0.000059278 0.000011023 16 1 0.000006951 0.000073815 -0.000046297 17 1 0.000104215 0.000007736 0.000284475 18 1 0.000021737 -0.000014849 -0.000067653 19 1 0.000007049 -0.000036295 0.000031858 20 1 0.000010583 0.000029526 -0.000020673 21 1 -0.000005434 0.000006467 -0.000007864 22 1 0.000014897 0.000017373 -0.000010901 23 1 0.000005588 0.000008918 0.000005405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289774 RMS 0.000078981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205221 RMS 0.000046843 Search for a saddle point. Step number 95 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 86 87 88 89 90 91 92 93 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 --- -0.00002 0.00183 0.00551 0.00974 0.01117 Eigenvalues --- 0.01388 0.01627 0.02223 0.02804 0.03050 Eigenvalues --- 0.03238 0.03566 0.03967 0.04264 0.04293 Eigenvalues --- 0.05530 0.06344 0.07130 0.08015 0.08555 Eigenvalues --- 0.09660 0.10486 0.11349 0.11633 0.11977 Eigenvalues --- 0.12534 0.12737 0.13373 0.15554 0.16135 Eigenvalues --- 0.18432 0.18877 0.21782 0.22207 0.25854 Eigenvalues --- 0.29620 0.30205 0.32017 0.32856 0.34025 Eigenvalues --- 0.35032 0.35617 0.35779 0.36154 0.36579 Eigenvalues --- 0.37001 0.37421 0.38761 0.42176 0.44274 Eigenvalues --- 0.44966 0.47161 0.51830 0.54277 0.61339 Eigenvalues --- 0.73035 0.76128 0.79335 0.94200 1.18715 Eigenvalues --- 1.37631 3.70944 6.15615 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.44535 -0.43975 -0.43845 0.36365 0.30546 D3 D38 D37 D41 D36 1 -0.24343 -0.08628 -0.08500 -0.08352 -0.08349 RFO step: Lambda0=1.469046171D-06 Lambda=-1.33822314D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08393906 RMS(Int)= 0.00114715 Iteration 2 RMS(Cart)= 0.00252073 RMS(Int)= 0.00019275 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00019275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00004 0.00000 -0.00012 -0.00015 2.66300 R2 2.82973 0.00002 0.00000 0.00001 -0.00003 2.82970 R3 2.29876 -0.00001 0.00000 0.00003 0.00003 2.29879 R4 9.98815 0.00006 0.00000 0.08731 0.08731 10.07546 R5 2.66284 0.00006 0.00000 0.00000 0.00001 2.66285 R6 2.82976 0.00004 0.00000 -0.00003 0.00001 2.82977 R7 2.29879 0.00005 0.00000 -0.00001 -0.00001 2.29878 R8 2.54865 0.00000 0.00000 0.00000 0.00001 2.54866 R9 2.06076 0.00000 0.00000 0.00002 0.00002 2.06078 R10 2.06055 -0.00001 0.00000 -0.00002 -0.00002 2.06053 R11 2.80038 -0.00004 0.00000 -0.00010 -0.00010 2.80028 R12 2.53601 -0.00001 0.00000 -0.00004 -0.00004 2.53597 R13 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R14 2.87556 -0.00001 0.00000 -0.00013 -0.00014 2.87542 R15 2.12731 0.00006 0.00000 -0.00009 -0.00009 2.12721 R16 2.12597 0.00000 0.00000 0.00025 0.00025 2.12622 R17 2.80037 0.00002 0.00000 -0.00005 -0.00006 2.80032 R18 2.12600 -0.00005 0.00000 0.00014 0.00014 2.12614 R19 2.12747 0.00000 0.00000 -0.00005 -0.00005 2.12741 R20 2.53606 -0.00002 0.00000 0.00002 0.00002 2.53608 R21 2.08062 0.00000 0.00000 0.00006 0.00006 2.08068 R22 2.73653 -0.00002 0.00000 -0.00007 -0.00006 2.73647 R23 2.07881 -0.00001 0.00000 -0.00001 -0.00001 2.07880 R24 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A1 1.88941 0.00002 0.00000 -0.00014 -0.00004 1.88937 A2 2.04314 -0.00005 0.00000 0.00022 0.00011 2.04325 A3 2.92374 0.00007 0.00000 0.02227 0.02197 2.94572 A4 2.35064 0.00002 0.00000 -0.00008 -0.00007 2.35057 A5 1.03536 0.00005 0.00000 0.02081 0.02105 1.05641 A6 1.31541 -0.00002 0.00000 -0.02113 -0.02125 1.29415 A7 1.87656 -0.00001 0.00000 0.00018 0.00011 1.87668 A8 1.88959 -0.00001 0.00000 -0.00011 -0.00009 1.88950 A9 2.04285 0.00002 0.00000 0.00003 0.00002 2.04286 A10 2.35075 -0.00002 0.00000 0.00008 0.00007 2.35082 A11 1.88451 -0.00001 0.00000 0.00000 0.00000 1.88451 A12 2.12299 0.00002 0.00000 -0.00003 -0.00004 2.12295 A13 2.27568 -0.00001 0.00000 0.00004 0.00003 2.27572 A14 1.88470 0.00000 0.00000 0.00008 0.00002 1.88472 A15 2.12321 -0.00001 0.00000 0.00026 0.00029 2.12350 A16 2.27527 0.00000 0.00000 -0.00034 -0.00031 2.27496 A17 2.15240 -0.00004 0.00000 0.00024 0.00022 2.15262 A18 2.01171 0.00004 0.00000 -0.00003 -0.00002 2.01169 A19 2.11904 0.00000 0.00000 -0.00020 -0.00019 2.11885 A20 2.02130 0.00007 0.00000 0.00065 0.00062 2.02191 A21 1.88358 -0.00020 0.00000 0.00064 0.00065 1.88424 A22 1.89016 0.00001 0.00000 -0.00100 -0.00099 1.88917 A23 1.90295 0.00021 0.00000 0.00056 0.00057 1.90352 A24 1.90189 -0.00012 0.00000 -0.00005 -0.00004 1.90184 A25 1.85716 0.00003 0.00000 -0.00094 -0.00095 1.85621 A26 2.02204 -0.00008 0.00000 0.00040 0.00036 2.02241 A27 1.90117 0.00004 0.00000 0.00018 0.00019 1.90135 A28 1.90423 0.00000 0.00000 -0.00028 -0.00027 1.90396 A29 1.89014 -0.00002 0.00000 -0.00044 -0.00042 1.88972 A30 1.88142 0.00008 0.00000 0.00025 0.00027 1.88168 A31 1.85805 -0.00003 0.00000 -0.00016 -0.00016 1.85789 A32 2.15196 0.00002 0.00000 0.00040 0.00037 2.15234 A33 2.01207 -0.00001 0.00000 -0.00021 -0.00020 2.01188 A34 2.11910 -0.00001 0.00000 -0.00017 -0.00016 2.11894 A35 2.10610 0.00002 0.00000 0.00004 0.00003 2.10613 A36 2.12704 -0.00001 0.00000 -0.00003 -0.00003 2.12701 A37 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 A38 2.10632 -0.00001 0.00000 0.00006 0.00005 2.10638 A39 2.12672 0.00001 0.00000 -0.00003 -0.00002 2.12670 A40 2.05014 -0.00001 0.00000 -0.00003 -0.00003 2.05011 A41 2.69087 0.00000 0.00000 0.00984 0.00984 2.70071 D1 -0.00290 0.00002 0.00000 0.00151 0.00208 -0.00083 D2 3.13637 0.00007 0.00000 0.00158 0.00154 3.13791 D3 0.08966 0.00002 0.00000 -0.06587 -0.06619 0.02348 D4 0.00205 0.00000 0.00000 -0.00103 -0.00165 0.00040 D5 -3.14013 0.00001 0.00000 -0.00168 -0.00230 3.14076 D6 -3.13664 -0.00006 0.00000 -0.00112 -0.00098 -3.13762 D7 0.00437 -0.00005 0.00000 -0.00176 -0.00163 0.00274 D8 -3.11631 -0.00001 0.00000 -0.02052 -0.01945 -3.13576 D9 0.02469 0.00000 0.00000 -0.02116 -0.02010 0.00460 D10 -0.19715 0.00003 0.00000 0.08546 0.08567 -0.11148 D11 -0.09491 0.00003 0.00000 0.00974 0.00994 -0.08497 D12 3.03175 -0.00001 0.00000 0.02391 0.02350 3.05525 D13 0.00268 -0.00003 0.00000 -0.00142 -0.00175 0.00093 D14 -3.13920 0.00000 0.00000 -0.00140 -0.00160 -3.14080 D15 -0.00141 0.00003 0.00000 0.00079 0.00072 -0.00069 D16 3.13913 0.00003 0.00000 0.00046 0.00066 3.13979 D17 3.14053 -0.00001 0.00000 0.00076 0.00054 3.14107 D18 -0.00211 0.00000 0.00000 0.00043 0.00048 -0.00163 D19 -0.00038 -0.00001 0.00000 0.00014 0.00055 0.00017 D20 -3.14131 -0.00003 0.00000 0.00086 0.00127 -3.14004 D21 -3.14080 -0.00002 0.00000 0.00051 0.00062 -3.14018 D22 0.00145 -0.00003 0.00000 0.00124 0.00135 0.00280 D23 -0.08494 -0.00011 0.00000 0.01186 0.01186 -0.07308 D24 2.05286 0.00005 0.00000 0.01354 0.01354 2.06640 D25 -2.22650 -0.00001 0.00000 0.01226 0.01226 -2.21424 D26 3.06584 -0.00007 0.00000 0.01039 0.01039 3.07622 D27 -1.07955 0.00010 0.00000 0.01207 0.01207 -1.06748 D28 0.92428 0.00004 0.00000 0.01079 0.01079 0.93507 D29 0.00574 0.00006 0.00000 -0.00044 -0.00044 0.00530 D30 -3.13365 0.00003 0.00000 -0.00080 -0.00080 -3.13445 D31 3.13760 0.00001 0.00000 0.00112 0.00112 3.13872 D32 -0.00179 -0.00002 0.00000 0.00076 0.00076 -0.00103 D33 0.12100 0.00008 0.00000 -0.01722 -0.01722 0.10378 D34 2.25630 0.00004 0.00000 -0.01737 -0.01737 2.23893 D35 -2.00521 0.00003 0.00000 -0.01762 -0.01761 -2.02282 D36 -2.00652 0.00013 0.00000 -0.01896 -0.01896 -2.02548 D37 0.12878 0.00009 0.00000 -0.01911 -0.01911 0.10966 D38 2.15046 0.00008 0.00000 -0.01936 -0.01936 2.13110 D39 2.25636 0.00005 0.00000 -0.01812 -0.01812 2.23824 D40 -1.89152 0.00000 0.00000 -0.01827 -0.01827 -1.90980 D41 0.13015 0.00000 0.00000 -0.01852 -0.01852 0.11164 D42 2.93798 -0.00005 0.00000 -0.10613 -0.10612 2.83186 D43 -1.13636 0.00004 0.00000 -0.10452 -0.10454 -1.24090 D44 0.91247 0.00002 0.00000 -0.10481 -0.10481 0.80766 D45 -0.09116 0.00000 0.00000 0.01303 0.01303 -0.07814 D46 3.06115 0.00000 0.00000 0.01137 0.01137 3.07251 D47 -2.23229 0.00001 0.00000 0.01285 0.01286 -2.21943 D48 0.92002 0.00001 0.00000 0.01119 0.01120 0.93122 D49 2.04715 0.00001 0.00000 0.01313 0.01313 2.06028 D50 -1.08373 0.00001 0.00000 0.01147 0.01147 -1.07226 D51 0.01220 -0.00005 0.00000 -0.00164 -0.00164 0.01057 D52 -3.13196 0.00000 0.00000 -0.00158 -0.00158 -3.13354 D53 -3.14074 -0.00005 0.00000 0.00012 0.00012 -3.14062 D54 -0.00172 0.00000 0.00000 0.00017 0.00017 -0.00154 D55 0.03481 0.00003 0.00000 -0.00527 -0.00527 0.02954 D56 -3.10889 0.00005 0.00000 -0.00493 -0.00493 -3.11382 D57 -3.10432 -0.00002 0.00000 -0.00532 -0.00533 -3.10965 D58 0.03516 0.00000 0.00000 -0.00498 -0.00498 0.03018 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.320338 0.001800 NO RMS Displacement 0.084549 0.001200 NO Predicted change in Energy= 1.793346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.598561 -1.803856 0.429624 2 8 0 -5.858215 -2.355100 0.121000 3 6 0 -6.288753 -1.777899 -1.090236 4 6 0 -5.235725 -0.819386 -1.553633 5 6 0 -4.233031 -0.834731 -0.651781 6 1 0 -5.346889 -0.250092 -2.477095 7 1 0 -3.294849 -0.279505 -0.629743 8 8 0 -7.369196 -2.135261 -1.520016 9 8 0 -4.064203 -2.183481 1.454387 10 6 0 1.655104 1.941105 1.505194 11 6 0 0.826728 1.529221 0.347606 12 6 0 1.572161 0.856524 -0.795677 13 6 0 3.006486 0.572976 -0.554357 14 6 0 3.657172 0.956010 0.555130 15 6 0 2.966448 1.674341 1.605764 16 1 0 1.058356 -0.112456 -1.046562 17 1 0 0.025759 0.833580 0.723999 18 1 0 0.295950 2.439342 -0.047246 19 1 0 1.117649 2.484055 2.298109 20 1 0 3.519479 0.025516 -1.360228 21 1 0 4.724972 0.739073 0.706328 22 1 0 3.556921 1.986224 2.479948 23 1 0 1.498771 1.503385 -1.714134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409201 0.000000 3 C 2.273191 1.409120 0.000000 4 C 2.304012 2.355910 1.497449 0.000000 5 C 1.497415 2.355830 2.303867 1.348692 0.000000 6 H 3.379822 3.382693 2.268188 1.090520 2.216812 7 H 2.268384 3.382684 3.379452 2.216313 1.090387 8 O 3.404019 2.241501 1.216460 2.506862 3.504389 9 O 1.216467 2.241841 3.404148 3.504484 2.506706 10 C 7.368168 8.764892 9.147246 8.028714 6.857691 11 C 6.367879 7.734841 7.977124 6.773773 5.673464 12 C 6.830578 8.146491 8.295838 7.051984 6.048248 13 C 8.028343 9.360163 9.602877 8.418507 7.375753 14 C 8.705730 10.084369 10.445234 9.310345 8.180384 15 C 8.408955 9.814051 10.239391 9.136526 7.951380 16 H 6.086104 7.364211 7.533633 6.353922 5.355026 17 H 5.331703 6.719556 7.069960 5.966835 4.776329 18 H 6.495258 7.803123 7.888680 6.594538 5.621093 19 H 7.385964 8.764696 9.192384 8.131051 6.953126 20 H 8.511918 9.787876 9.976303 8.798003 7.832198 21 H 9.668057 11.041756 11.439621 10.332072 9.196039 22 H 9.223905 10.632803 11.128887 10.072330 8.857136 23 H 7.260234 8.507695 8.473583 7.125620 6.280839 6 7 8 9 10 6 H 0.000000 7 H 2.761239 0.000000 8 O 2.925677 4.564725 0.000000 9 O 4.565066 2.925855 4.446614 0.000000 10 C 8.347926 5.830189 10.354064 7.051614 0.000000 11 C 7.018436 4.605877 9.170039 6.239417 1.481845 12 C 7.205902 5.000589 9.456390 6.787711 2.545034 13 C 8.611228 6.359185 10.766700 7.850335 2.817757 14 C 9.577170 7.159680 11.637997 8.383597 2.425141 15 C 9.459638 6.929564 11.450288 8.020958 1.341977 16 H 6.564490 4.376304 8.679834 6.065023 3.329366 17 H 6.347180 3.754732 8.278585 5.134580 2.119349 18 H 6.706628 4.541506 9.047127 6.529650 2.122641 19 H 8.489310 5.973251 10.389547 7.024909 1.101076 20 H 8.940684 6.860155 11.102150 8.385342 3.918676 21 H 10.609195 8.193908 12.628828 9.292498 3.392221 22 H 10.433179 7.858146 12.343678 8.747557 2.137543 23 H 7.107732 5.228136 9.587401 7.387773 3.252708 11 12 13 14 15 11 C 0.000000 12 C 1.521607 0.000000 13 C 2.545444 1.481865 0.000000 14 C 2.895349 2.486331 1.342038 0.000000 15 C 2.486448 2.894785 2.425021 1.448078 0.000000 16 H 2.166208 1.125105 2.123039 3.234328 3.724015 17 H 1.125672 2.168248 3.253743 3.637398 3.183087 18 H 1.125146 2.166605 3.329788 3.723028 3.232526 19 H 2.191074 3.525188 3.918736 3.438324 2.133785 20 H 3.525441 2.191196 1.101047 2.133864 3.438252 21 H 3.993661 3.494286 2.137781 1.100055 2.185433 22 H 3.494236 3.993145 3.392234 2.185478 1.100058 23 H 2.168660 1.125779 2.117533 3.179288 3.633872 16 17 18 19 20 16 H 0.000000 17 H 2.257460 0.000000 18 H 2.844568 1.801747 0.000000 19 H 4.234644 2.528658 2.485533 0.000000 20 H 2.484864 4.147656 4.235755 5.019625 0.000000 21 H 4.152325 4.700197 4.803647 4.311788 2.496604 22 H 4.804535 4.108655 4.150416 2.496187 4.311929 23 H 1.802931 2.926243 2.258609 4.147899 2.528360 21 22 23 21 H 0.000000 22 H 2.462815 0.000000 23 H 4.105019 4.696748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.038092 -0.896964 -0.276212 2 8 0 -4.438460 -0.778288 -0.379801 3 6 0 -4.792103 0.500848 0.093873 4 6 0 -3.540515 1.209316 0.510950 5 6 0 -2.499916 0.379883 0.291485 6 1 0 -3.563683 2.223131 0.912044 7 1 0 -1.433176 0.524439 0.465021 8 8 0 -5.974182 0.787774 0.082085 9 8 0 -2.543217 -1.947396 -0.638822 10 6 0 4.203454 -0.831449 1.082323 11 6 0 3.146506 0.168888 0.802953 12 6 0 3.466776 1.187133 -0.281432 13 6 0 4.734664 0.970971 -1.017404 14 6 0 5.610300 0.001956 -0.708634 15 6 0 5.345072 -0.913358 0.381679 16 1 0 2.624437 1.203648 -1.027122 17 1 0 2.208971 -0.386439 0.520502 18 1 0 2.915719 0.713984 1.759803 19 1 0 3.988522 -1.522949 1.911780 20 1 0 4.923661 1.672859 -1.844409 21 1 0 6.548638 -0.132383 -1.266842 22 1 0 6.110872 -1.670532 0.606100 23 1 0 3.506033 2.214173 0.177945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0139992 0.1530507 0.1482061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.3219210528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.011029 0.001284 0.000325 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936432257598E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9979 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 -0.000138774 0.000237624 0.000111808 2 8 0.000015869 -0.000106026 0.000126242 3 6 0.000061389 -0.000044708 -0.000046755 4 6 0.000025497 -0.000039084 -0.000073094 5 6 -0.000015128 0.000040589 -0.000066731 6 1 -0.000011269 0.000048832 0.000041930 7 1 0.000032666 -0.000051684 -0.000004326 8 8 -0.000044633 0.000001837 -0.000021855 9 8 0.000020099 -0.000099492 -0.000082561 10 6 -0.000064580 0.000177180 -0.000059749 11 6 -0.000083657 -0.000102734 -0.000086928 12 6 0.000010147 0.000135829 -0.000134197 13 6 0.000018264 -0.000052794 0.000111605 14 6 -0.000072013 -0.000110576 0.000031624 15 6 0.000013886 -0.000041374 -0.000000756 16 1 0.000025757 0.000058981 -0.000032743 17 1 0.000156770 -0.000065240 0.000263796 18 1 0.000049662 0.000001616 -0.000076028 19 1 -0.000004615 -0.000050498 0.000036819 20 1 0.000003708 0.000029030 -0.000017807 21 1 -0.000005104 0.000011518 -0.000010274 22 1 0.000014100 0.000019001 -0.000010867 23 1 -0.000008040 0.000002175 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263796 RMS 0.000077998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176005 RMS 0.000042881 Search for a saddle point. Step number 96 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 84 85 86 87 88 89 90 91 92 93 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00002 0.00285 0.00552 0.00833 0.01089 Eigenvalues --- 0.01369 0.01616 0.02217 0.02811 0.03073 Eigenvalues --- 0.03194 0.03562 0.03955 0.04249 0.04293 Eigenvalues --- 0.05527 0.06349 0.07078 0.08000 0.08441 Eigenvalues --- 0.09654 0.10452 0.11307 0.11592 0.11931 Eigenvalues --- 0.12514 0.12641 0.13329 0.15546 0.16117 Eigenvalues --- 0.18386 0.18806 0.21741 0.22156 0.25740 Eigenvalues --- 0.29596 0.30194 0.32011 0.32818 0.33951 Eigenvalues --- 0.35007 0.35538 0.35735 0.36076 0.36567 Eigenvalues --- 0.36999 0.37402 0.38744 0.42111 0.44226 Eigenvalues --- 0.44938 0.47132 0.51808 0.54260 0.60986 Eigenvalues --- 0.72841 0.76125 0.79322 0.93897 1.18701 Eigenvalues --- 1.37354 3.63684 6.13980 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.43567 -0.43079 -0.42965 0.35725 0.33600 D3 A3 A5 A6 D38 1 -0.26942 0.08539 0.08359 -0.08333 -0.08084 RFO step: Lambda0=7.458005848D-07 Lambda=-8.57949627D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06379901 RMS(Int)= 0.00070065 Iteration 2 RMS(Cart)= 0.00143749 RMS(Int)= 0.00008710 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00008710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66300 0.00000 0.00000 0.00011 0.00009 2.66310 R2 2.82970 0.00003 0.00000 0.00004 0.00002 2.82973 R3 2.29879 -0.00003 0.00000 -0.00002 -0.00002 2.29877 R4 10.07546 0.00005 0.00000 -0.06590 -0.06590 10.00956 R5 2.66285 0.00007 0.00000 -0.00002 -0.00001 2.66284 R6 2.82977 0.00004 0.00000 -0.00003 -0.00001 2.82976 R7 2.29878 0.00005 0.00000 0.00001 0.00001 2.29878 R8 2.54866 0.00000 0.00000 0.00000 0.00001 2.54866 R9 2.06078 -0.00001 0.00000 -0.00002 -0.00002 2.06076 R10 2.06053 0.00000 0.00000 0.00002 0.00002 2.06056 R11 2.80028 -0.00003 0.00000 0.00006 0.00006 2.80034 R12 2.53597 0.00001 0.00000 0.00004 0.00004 2.53601 R13 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R14 2.87542 0.00002 0.00000 0.00009 0.00009 2.87551 R15 2.12721 0.00006 0.00000 0.00003 0.00003 2.12725 R16 2.12622 0.00000 0.00000 -0.00017 -0.00017 2.12605 R17 2.80032 0.00001 0.00000 0.00004 0.00004 2.80036 R18 2.12614 -0.00006 0.00000 -0.00010 -0.00010 2.12604 R19 2.12741 0.00000 0.00000 0.00004 0.00004 2.12745 R20 2.53608 -0.00005 0.00000 -0.00002 -0.00001 2.53607 R21 2.08068 0.00000 0.00000 -0.00005 -0.00005 2.08063 R22 2.73647 -0.00002 0.00000 0.00004 0.00004 2.73651 R23 2.07880 -0.00001 0.00000 0.00001 0.00001 2.07881 R24 2.07881 0.00000 0.00000 -0.00001 -0.00001 2.07880 A1 1.88937 0.00004 0.00000 -0.00002 0.00003 1.88940 A2 2.04325 -0.00006 0.00000 0.00001 -0.00005 2.04320 A3 2.94572 0.00009 0.00000 -0.01399 -0.01409 2.93163 A4 2.35057 0.00003 0.00000 0.00001 0.00002 2.35059 A5 1.05641 0.00005 0.00000 -0.01371 -0.01358 1.04283 A6 1.29415 -0.00002 0.00000 0.01374 0.01367 1.30782 A7 1.87668 -0.00005 0.00000 -0.00003 -0.00007 1.87660 A8 1.88950 0.00002 0.00000 0.00005 0.00006 1.88956 A9 2.04286 0.00001 0.00000 -0.00003 -0.00003 2.04283 A10 2.35082 -0.00002 0.00000 -0.00002 -0.00002 2.35079 A11 1.88451 -0.00001 0.00000 0.00000 0.00001 1.88452 A12 2.12295 0.00002 0.00000 0.00004 0.00004 2.12299 A13 2.27572 -0.00001 0.00000 -0.00004 -0.00004 2.27568 A14 1.88472 0.00000 0.00000 0.00000 -0.00003 1.88469 A15 2.12350 -0.00003 0.00000 -0.00016 -0.00015 2.12335 A16 2.27496 0.00003 0.00000 0.00016 0.00017 2.27514 A17 2.15262 -0.00004 0.00000 -0.00017 -0.00018 2.15243 A18 2.01169 0.00003 0.00000 0.00004 0.00005 2.01173 A19 2.11885 0.00001 0.00000 0.00012 0.00013 2.11899 A20 2.02191 0.00006 0.00000 -0.00047 -0.00049 2.02143 A21 1.88424 -0.00018 0.00000 -0.00031 -0.00031 1.88393 A22 1.88917 0.00002 0.00000 0.00071 0.00072 1.88988 A23 1.90352 0.00013 0.00000 -0.00042 -0.00041 1.90310 A24 1.90184 -0.00010 0.00000 0.00002 0.00003 1.90187 A25 1.85621 0.00007 0.00000 0.00056 0.00056 1.85677 A26 2.02241 -0.00007 0.00000 -0.00026 -0.00028 2.02212 A27 1.90135 0.00005 0.00000 -0.00019 -0.00019 1.90117 A28 1.90396 0.00000 0.00000 0.00022 0.00023 1.90419 A29 1.88972 -0.00003 0.00000 0.00029 0.00030 1.89002 A30 1.88168 0.00008 0.00000 -0.00020 -0.00020 1.88149 A31 1.85789 -0.00002 0.00000 0.00018 0.00018 1.85806 A32 2.15234 0.00002 0.00000 -0.00030 -0.00031 2.15203 A33 2.01188 -0.00002 0.00000 0.00016 0.00017 2.01204 A34 2.11894 -0.00001 0.00000 0.00013 0.00013 2.11907 A35 2.10613 0.00003 0.00000 -0.00002 -0.00002 2.10611 A36 2.12701 -0.00002 0.00000 0.00002 0.00003 2.12704 A37 2.05004 -0.00001 0.00000 -0.00001 -0.00001 2.05004 A38 2.10638 -0.00001 0.00000 -0.00004 -0.00005 2.10633 A39 2.12670 0.00001 0.00000 0.00002 0.00003 2.12672 A40 2.05011 0.00000 0.00000 0.00002 0.00002 2.05013 A41 2.70071 -0.00003 0.00000 -0.00493 -0.00493 2.69578 D1 -0.00083 -0.00001 0.00000 -0.00182 -0.00156 -0.00239 D2 3.13791 0.00007 0.00000 -0.00124 -0.00126 3.13665 D3 0.02348 0.00001 0.00000 0.04685 0.04670 0.07017 D4 0.00040 0.00002 0.00000 0.00151 0.00123 0.00163 D5 3.14076 0.00003 0.00000 0.00194 0.00166 -3.14077 D6 -3.13762 -0.00007 0.00000 0.00079 0.00085 -3.13677 D7 0.00274 -0.00006 0.00000 0.00122 0.00128 0.00402 D8 -3.13576 0.00002 0.00000 0.01281 0.01329 -3.12247 D9 0.00460 0.00003 0.00000 0.01324 0.01372 0.01832 D10 -0.11148 0.00002 0.00000 -0.05828 -0.05817 -0.16965 D11 -0.08497 0.00004 0.00000 -0.00499 -0.00490 -0.08987 D12 3.05525 -0.00003 0.00000 -0.01387 -0.01405 3.04120 D13 0.00093 -0.00001 0.00000 0.00147 0.00133 0.00225 D14 -3.14080 0.00001 0.00000 0.00135 0.00126 -3.13954 D15 -0.00069 0.00002 0.00000 -0.00054 -0.00057 -0.00126 D16 3.13979 0.00003 0.00000 -0.00065 -0.00056 3.13922 D17 3.14107 -0.00001 0.00000 -0.00038 -0.00048 3.14059 D18 -0.00163 0.00000 0.00000 -0.00050 -0.00048 -0.00211 D19 0.00017 -0.00002 0.00000 -0.00058 -0.00039 -0.00022 D20 -3.14004 -0.00004 0.00000 -0.00106 -0.00087 -3.14091 D21 -3.14018 -0.00003 0.00000 -0.00045 -0.00039 -3.14057 D22 0.00280 -0.00004 0.00000 -0.00092 -0.00087 0.00192 D23 -0.07308 -0.00008 0.00000 -0.00965 -0.00965 -0.08273 D24 2.06640 0.00000 0.00000 -0.01077 -0.01077 2.05563 D25 -2.21424 0.00000 0.00000 -0.00991 -0.00991 -2.22415 D26 3.07622 -0.00003 0.00000 -0.00859 -0.00859 3.06764 D27 -1.06748 0.00005 0.00000 -0.00970 -0.00971 -1.07718 D28 0.93507 0.00005 0.00000 -0.00885 -0.00884 0.92622 D29 0.00530 0.00003 0.00000 0.00019 0.00019 0.00550 D30 -3.13445 0.00002 0.00000 0.00033 0.00033 -3.13411 D31 3.13872 -0.00002 0.00000 -0.00094 -0.00094 3.13779 D32 -0.00103 -0.00003 0.00000 -0.00079 -0.00079 -0.00182 D33 0.10378 0.00006 0.00000 0.01407 0.01407 0.11785 D34 2.23893 0.00001 0.00000 0.01412 0.01412 2.25305 D35 -2.02282 0.00001 0.00000 0.01435 0.01435 -2.00847 D36 -2.02548 0.00014 0.00000 0.01514 0.01514 -2.01034 D37 0.10966 0.00009 0.00000 0.01519 0.01519 0.12485 D38 2.13110 0.00009 0.00000 0.01542 0.01542 2.14652 D39 2.23824 0.00005 0.00000 0.01469 0.01469 2.25293 D40 -1.90980 -0.00001 0.00000 0.01474 0.01474 -1.89506 D41 0.11164 -0.00001 0.00000 0.01497 0.01497 0.12661 D42 2.83186 -0.00003 0.00000 0.08048 0.08049 2.91235 D43 -1.24090 0.00002 0.00000 0.07941 0.07940 -1.16149 D44 0.80766 0.00000 0.00000 0.07953 0.07953 0.88718 D45 -0.07814 0.00000 0.00000 -0.01054 -0.01054 -0.08868 D46 3.07251 0.00000 0.00000 -0.00944 -0.00944 3.06307 D47 -2.21943 0.00001 0.00000 -0.01034 -0.01033 -2.22976 D48 0.93122 0.00001 0.00000 -0.00923 -0.00923 0.92199 D49 2.06028 0.00001 0.00000 -0.01059 -0.01059 2.04968 D50 -1.07226 0.00001 0.00000 -0.00949 -0.00949 -1.08175 D51 0.01057 -0.00004 0.00000 0.00111 0.00111 0.01168 D52 -3.13354 0.00000 0.00000 0.00094 0.00094 -3.13260 D53 -3.14062 -0.00004 0.00000 -0.00006 -0.00006 -3.14068 D54 -0.00154 0.00000 0.00000 -0.00023 -0.00023 -0.00177 D55 0.02954 0.00003 0.00000 0.00457 0.00457 0.03411 D56 -3.11382 0.00004 0.00000 0.00443 0.00443 -3.10938 D57 -3.10965 -0.00001 0.00000 0.00473 0.00473 -3.10491 D58 0.03018 0.00000 0.00000 0.00460 0.00460 0.03478 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.232629 0.001800 NO RMS Displacement 0.064042 0.001200 NO Predicted change in Energy= 2.320435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.580182 -1.773493 0.457856 2 8 0 -5.835914 -2.322426 0.129533 3 6 0 -6.223972 -1.781106 -1.112234 4 6 0 -5.146645 -0.849937 -1.575512 5 6 0 -4.171312 -0.845598 -0.644016 6 1 0 -5.223787 -0.310838 -2.520301 7 1 0 -3.227436 -0.300550 -0.612546 8 8 0 -7.295488 -2.140896 -1.561890 9 8 0 -4.081296 -2.123418 1.510675 10 6 0 1.661641 1.949321 1.516989 11 6 0 0.799278 1.563843 0.375193 12 6 0 1.505294 0.883527 -0.788481 13 6 0 2.933204 0.550987 -0.572909 14 6 0 3.615071 0.908006 0.526474 15 6 0 2.966348 1.644117 1.591506 16 1 0 0.956627 -0.064801 -1.044178 17 1 0 -0.007382 0.882041 0.764582 18 1 0 0.279374 2.487508 -0.002027 19 1 0 1.155560 2.505388 2.321374 20 1 0 3.413957 -0.009497 -1.389600 21 1 0 4.677628 0.655632 0.658432 22 1 0 3.582632 1.936705 2.454470 23 1 0 1.439336 1.545073 -1.697012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409251 0.000000 3 C 2.273166 1.409113 0.000000 4 C 2.304001 2.355949 1.497443 0.000000 5 C 1.497426 2.355907 2.303870 1.348695 0.000000 6 H 3.379794 3.382722 2.268196 1.090507 2.216781 7 H 2.268313 3.382724 3.379492 2.216414 1.090399 8 O 3.404004 2.241477 1.216464 2.506848 3.504392 9 O 1.216455 2.241839 3.404099 3.504465 2.506715 10 C 7.344485 8.739920 9.111081 7.984495 6.819447 11 C 6.331132 7.693453 7.920048 6.707129 5.617024 12 C 6.756192 8.063140 8.182092 6.919003 5.935874 13 C 7.932002 9.254586 9.464851 8.261462 7.240833 14 C 8.623069 9.995718 10.330705 9.180217 8.066780 15 C 8.361539 9.764766 10.173709 9.059303 7.883048 16 H 5.985983 7.253488 7.383179 6.176462 5.202455 17 H 5.296833 6.681593 7.018602 5.906590 4.723050 18 H 6.479422 7.781357 7.857934 6.561713 5.597352 19 H 7.394610 8.774546 9.198977 8.133985 6.956882 20 H 8.392320 9.654922 9.803326 8.603767 7.667546 21 H 9.573292 10.939979 11.310076 10.186932 9.069389 22 H 9.186052 10.595024 11.077588 10.010314 8.801447 23 H 7.203536 8.439377 8.374468 7.008993 6.188981 6 7 8 9 10 6 H 0.000000 7 H 2.761350 0.000000 8 O 2.925681 4.564775 0.000000 9 O 4.565031 2.925747 4.446570 0.000000 10 C 8.295611 5.787911 10.316954 7.040496 0.000000 11 C 6.940867 4.545989 9.110577 6.221352 1.481877 12 C 7.050265 4.881774 9.338043 6.748172 2.544711 13 C 8.430397 6.219338 10.623110 7.790827 2.817780 14 C 9.428353 7.041156 11.519434 8.330202 2.425149 15 C 9.370546 6.855840 11.383124 7.991880 1.342000 16 H 6.359009 4.212869 8.524998 6.012142 3.333663 17 H 6.278877 3.696451 8.226002 5.117247 2.119161 18 H 6.667625 4.521473 9.012981 6.524136 2.123139 19 H 8.489347 5.974264 10.396533 7.036173 1.101074 20 H 8.716646 6.693027 10.920840 8.310179 3.918652 21 H 10.443966 8.063479 12.494235 9.228661 3.392186 22 H 10.361120 7.796724 12.291926 8.724170 2.137577 23 H 6.965588 5.134311 9.481655 7.363726 3.246943 11 12 13 14 15 11 C 0.000000 12 C 1.521653 0.000000 13 C 2.545273 1.481884 0.000000 14 C 2.895116 2.486135 1.342032 0.000000 15 C 2.486373 2.894394 2.425020 1.448100 0.000000 16 H 2.166068 1.125051 2.123240 3.237380 3.729103 17 H 1.125690 2.167993 3.247387 3.630363 3.179251 18 H 1.125057 2.166598 3.334492 3.728407 3.235813 19 H 2.191133 3.524762 3.918747 3.438385 2.133882 20 H 3.525115 2.191307 1.101022 2.133916 3.438282 21 H 3.993328 3.494166 2.137795 1.100060 2.185454 22 H 3.494205 3.992649 3.392196 2.185507 1.100054 23 H 2.168885 1.125798 2.117417 3.175464 3.627110 16 17 18 19 20 16 H 0.000000 17 H 2.257749 0.000000 18 H 2.838843 1.802067 0.000000 19 H 4.239385 2.532053 2.483186 0.000000 20 H 2.482105 4.140156 4.240991 5.019595 0.000000 21 H 4.154967 4.691678 4.810054 4.311837 2.496737 22 H 4.810661 4.105635 4.153224 2.496356 4.311963 23 H 1.803023 2.931220 2.259795 4.141276 2.531860 21 22 23 21 H 0.000000 22 H 2.462908 0.000000 23 H 4.101921 4.688485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.014935 -0.914297 -0.270886 2 8 0 -4.413733 -0.774489 -0.369901 3 6 0 -4.744600 0.516165 0.088726 4 6 0 -3.479751 1.210407 0.489378 5 6 0 -2.453540 0.361723 0.275824 6 1 0 -3.484723 2.229832 0.876615 7 1 0 -1.383603 0.491857 0.440963 8 8 0 -5.922108 0.821418 0.079661 9 8 0 -2.538791 -1.977611 -0.620762 10 6 0 4.208953 -0.867445 1.053770 11 6 0 3.129615 0.126224 0.844936 12 6 0 3.404210 1.191996 -0.205852 13 6 0 4.644502 1.014968 -0.997255 14 6 0 5.540803 0.045818 -0.755504 15 6 0 5.326288 -0.909278 0.311627 16 1 0 2.534209 1.235213 -0.917871 17 1 0 2.193241 -0.432519 0.565314 18 1 0 2.917409 0.628843 1.828855 19 1 0 4.031980 -1.589848 1.865669 20 1 0 4.794840 1.746970 -1.805846 21 1 0 6.458451 -0.058879 -1.353075 22 1 0 6.109475 -1.662414 0.483445 23 1 0 3.456502 2.198707 0.295368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9862757 0.1559680 0.1506346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.9904876170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009064 -0.000949 -0.000306 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936436849359E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9979 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 -0.000127375 0.000162667 0.000048584 2 8 0.000020480 -0.000014296 0.000150323 3 6 0.000054893 -0.000072357 -0.000049056 4 6 0.000040975 -0.000032880 -0.000054051 5 6 -0.000024673 0.000029217 -0.000046310 6 1 -0.000012173 0.000045034 0.000027366 7 1 0.000010283 -0.000033808 -0.000000505 8 8 -0.000041993 0.000000050 -0.000031006 9 8 0.000024775 -0.000098004 -0.000058890 10 6 -0.000060786 0.000213399 -0.000069228 11 6 -0.000016423 -0.000222188 -0.000104334 12 6 0.000004991 0.000163516 -0.000138437 13 6 0.000010457 -0.000060230 0.000108946 14 6 -0.000056040 -0.000098047 0.000041858 15 6 -0.000015412 -0.000047369 0.000004498 16 1 0.000010186 0.000073349 -0.000048393 17 1 0.000120647 -0.000023390 0.000297679 18 1 0.000034245 -0.000009736 -0.000074195 19 1 0.000002506 -0.000040705 0.000032496 20 1 0.000010669 0.000033886 -0.000022261 21 1 -0.000003860 0.000015059 -0.000012481 22 1 0.000012150 0.000010618 -0.000005926 23 1 0.000001478 0.000006215 0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297679 RMS 0.000078521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206806 RMS 0.000047066 Search for a saddle point. Step number 97 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 85 86 87 88 89 90 91 92 93 94 95 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 --- -0.00002 0.00234 0.00552 0.00924 0.01006 Eigenvalues --- 0.01324 0.01622 0.02201 0.02805 0.03058 Eigenvalues --- 0.03143 0.03559 0.03943 0.04183 0.04277 Eigenvalues --- 0.05506 0.06343 0.06996 0.07983 0.08423 Eigenvalues --- 0.09644 0.10478 0.11335 0.11615 0.11932 Eigenvalues --- 0.12522 0.12671 0.13335 0.15545 0.16119 Eigenvalues --- 0.18415 0.18801 0.21695 0.22153 0.25650 Eigenvalues --- 0.29610 0.30177 0.32003 0.32800 0.33959 Eigenvalues --- 0.34994 0.35508 0.35729 0.36084 0.36575 Eigenvalues --- 0.37000 0.37410 0.38747 0.42081 0.44217 Eigenvalues --- 0.44955 0.47129 0.51739 0.54262 0.60874 Eigenvalues --- 0.72939 0.76127 0.79314 0.94082 1.18698 Eigenvalues --- 1.37539 3.65841 6.15029 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.44388 -0.43894 -0.43803 0.36311 0.30692 D3 D38 D37 D41 D36 1 -0.24836 -0.08586 -0.08471 -0.08355 -0.08340 RFO step: Lambda0=1.301603667D-06 Lambda=-1.34272390D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07724688 RMS(Int)= 0.00098675 Iteration 2 RMS(Cart)= 0.00212115 RMS(Int)= 0.00015252 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00015252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66310 -0.00003 0.00000 -0.00010 -0.00012 2.66298 R2 2.82973 0.00002 0.00000 -0.00002 -0.00005 2.82968 R3 2.29877 -0.00001 0.00000 0.00001 0.00001 2.29878 R4 10.00956 0.00006 0.00000 0.08038 0.08038 10.08994 R5 2.66284 0.00007 0.00000 0.00001 0.00002 2.66286 R6 2.82976 0.00004 0.00000 -0.00001 0.00002 2.82978 R7 2.29878 0.00005 0.00000 0.00000 0.00000 2.29878 R8 2.54866 -0.00001 0.00000 0.00003 0.00003 2.54870 R9 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 R10 2.06056 -0.00001 0.00000 0.00001 0.00001 2.06056 R11 2.80034 -0.00003 0.00000 -0.00009 -0.00009 2.80025 R12 2.53601 -0.00002 0.00000 0.00001 0.00001 2.53602 R13 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R14 2.87551 0.00000 0.00000 -0.00007 -0.00008 2.87543 R15 2.12725 0.00007 0.00000 -0.00007 -0.00007 2.12718 R16 2.12605 0.00000 0.00000 0.00025 0.00025 2.12630 R17 2.80036 0.00002 0.00000 -0.00005 -0.00006 2.80030 R18 2.12604 -0.00006 0.00000 0.00010 0.00010 2.12614 R19 2.12745 0.00000 0.00000 -0.00007 -0.00007 2.12739 R20 2.53607 -0.00003 0.00000 -0.00001 0.00000 2.53607 R21 2.08063 0.00000 0.00000 0.00005 0.00005 2.08068 R22 2.73651 -0.00002 0.00000 -0.00008 -0.00007 2.73644 R23 2.07881 -0.00001 0.00000 -0.00001 -0.00001 2.07881 R24 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A1 1.88940 0.00003 0.00000 -0.00004 0.00004 1.88944 A2 2.04320 -0.00006 0.00000 0.00009 0.00001 2.04321 A3 2.93163 0.00008 0.00000 0.01966 0.01942 2.95105 A4 2.35059 0.00003 0.00000 -0.00006 -0.00005 2.35053 A5 1.04283 0.00005 0.00000 0.01862 0.01880 1.06163 A6 1.30782 -0.00002 0.00000 -0.01883 -0.01891 1.28891 A7 1.87660 -0.00002 0.00000 0.00010 0.00005 1.87665 A8 1.88956 0.00000 0.00000 -0.00008 -0.00007 1.88949 A9 2.04283 0.00002 0.00000 0.00002 0.00001 2.04284 A10 2.35079 -0.00002 0.00000 0.00006 0.00006 2.35085 A11 1.88452 -0.00001 0.00000 0.00002 0.00002 1.88454 A12 2.12299 0.00002 0.00000 -0.00001 -0.00001 2.12298 A13 2.27568 -0.00001 0.00000 -0.00001 -0.00001 2.27566 A14 1.88469 0.00001 0.00000 0.00001 -0.00004 1.88466 A15 2.12335 -0.00002 0.00000 0.00027 0.00030 2.12365 A16 2.27514 0.00001 0.00000 -0.00028 -0.00026 2.27488 A17 2.15243 -0.00004 0.00000 0.00020 0.00018 2.15261 A18 2.01173 0.00004 0.00000 -0.00002 -0.00001 2.01172 A19 2.11899 0.00000 0.00000 -0.00017 -0.00016 2.11882 A20 2.02143 0.00007 0.00000 0.00055 0.00052 2.02195 A21 1.88393 -0.00021 0.00000 0.00086 0.00087 1.88480 A22 1.88988 0.00001 0.00000 -0.00100 -0.00099 1.88890 A23 1.90310 0.00019 0.00000 0.00047 0.00048 1.90358 A24 1.90187 -0.00012 0.00000 -0.00019 -0.00018 1.90169 A25 1.85677 0.00005 0.00000 -0.00082 -0.00082 1.85594 A26 2.02212 -0.00008 0.00000 0.00036 0.00033 2.02245 A27 1.90117 0.00005 0.00000 0.00017 0.00017 1.90134 A28 1.90419 0.00000 0.00000 -0.00022 -0.00022 1.90397 A29 1.89002 -0.00002 0.00000 -0.00056 -0.00055 1.88947 A30 1.88149 0.00008 0.00000 0.00040 0.00041 1.88189 A31 1.85806 -0.00003 0.00000 -0.00018 -0.00019 1.85788 A32 2.15203 0.00002 0.00000 0.00033 0.00031 2.15234 A33 2.01204 -0.00001 0.00000 -0.00025 -0.00024 2.01180 A34 2.11907 -0.00001 0.00000 -0.00007 -0.00006 2.11901 A35 2.10611 0.00002 0.00000 0.00005 0.00004 2.10615 A36 2.12704 -0.00001 0.00000 -0.00004 -0.00003 2.12701 A37 2.05004 -0.00001 0.00000 -0.00001 -0.00001 2.05003 A38 2.10633 -0.00001 0.00000 0.00005 0.00004 2.10637 A39 2.12672 0.00001 0.00000 -0.00002 -0.00002 2.12671 A40 2.05013 0.00000 0.00000 -0.00003 -0.00003 2.05010 A41 2.69578 -0.00001 0.00000 0.00825 0.00825 2.70403 D1 -0.00239 0.00001 0.00000 0.00087 0.00132 -0.00107 D2 3.13665 0.00007 0.00000 0.00080 0.00077 3.13742 D3 0.07017 0.00002 0.00000 -0.05980 -0.06005 0.01013 D4 0.00163 0.00000 0.00000 -0.00026 -0.00075 0.00088 D5 -3.14077 0.00002 0.00000 -0.00072 -0.00121 3.14120 D6 -3.13677 -0.00007 0.00000 -0.00017 -0.00006 -3.13683 D7 0.00402 -0.00005 0.00000 -0.00063 -0.00053 0.00349 D8 -3.12247 0.00000 0.00000 -0.01666 -0.01581 -3.13829 D9 0.01832 0.00001 0.00000 -0.01712 -0.01628 0.00204 D10 -0.16965 0.00003 0.00000 0.07647 0.07664 -0.09302 D11 -0.08987 0.00003 0.00000 0.00887 0.00903 -0.08084 D12 3.04120 -0.00002 0.00000 0.02096 0.02063 3.06183 D13 0.00225 -0.00002 0.00000 -0.00112 -0.00138 0.00088 D14 -3.13954 0.00000 0.00000 -0.00114 -0.00131 -3.14085 D15 -0.00126 0.00003 0.00000 0.00098 0.00092 -0.00033 D16 3.13922 0.00003 0.00000 0.00108 0.00123 3.14046 D17 3.14059 0.00000 0.00000 0.00101 0.00084 3.14143 D18 -0.00211 0.00000 0.00000 0.00111 0.00115 -0.00097 D19 -0.00022 -0.00002 0.00000 -0.00043 -0.00010 -0.00032 D20 -3.14091 -0.00003 0.00000 0.00009 0.00041 -3.14050 D21 -3.14057 -0.00002 0.00000 -0.00054 -0.00045 -3.14102 D22 0.00192 -0.00004 0.00000 -0.00002 0.00007 0.00199 D23 -0.08273 -0.00010 0.00000 0.01067 0.01067 -0.07206 D24 2.05563 0.00004 0.00000 0.01234 0.01234 2.06797 D25 -2.22415 0.00000 0.00000 0.01132 0.01132 -2.21283 D26 3.06764 -0.00006 0.00000 0.00944 0.00944 3.07708 D27 -1.07718 0.00009 0.00000 0.01111 0.01111 -1.06607 D28 0.92622 0.00004 0.00000 0.01009 0.01009 0.93632 D29 0.00550 0.00005 0.00000 -0.00085 -0.00085 0.00464 D30 -3.13411 0.00003 0.00000 -0.00125 -0.00125 -3.13536 D31 3.13779 0.00000 0.00000 0.00045 0.00045 3.13824 D32 -0.00182 -0.00002 0.00000 0.00005 0.00005 -0.00177 D33 0.11785 0.00007 0.00000 -0.01525 -0.01525 0.10260 D34 2.25305 0.00003 0.00000 -0.01561 -0.01561 2.23744 D35 -2.00847 0.00002 0.00000 -0.01586 -0.01585 -2.02432 D36 -2.01034 0.00014 0.00000 -0.01715 -0.01715 -2.02749 D37 0.12485 0.00010 0.00000 -0.01750 -0.01750 0.10735 D38 2.14652 0.00009 0.00000 -0.01775 -0.01775 2.12877 D39 2.25293 0.00005 0.00000 -0.01633 -0.01633 2.23660 D40 -1.89506 0.00000 0.00000 -0.01668 -0.01668 -1.91175 D41 0.12661 0.00000 0.00000 -0.01693 -0.01693 0.10968 D42 2.91235 -0.00005 0.00000 -0.09804 -0.09803 2.81432 D43 -1.16149 0.00003 0.00000 -0.09646 -0.09647 -1.25796 D44 0.88718 0.00001 0.00000 -0.09689 -0.09689 0.79030 D45 -0.08868 0.00000 0.00000 0.01171 0.01171 -0.07697 D46 3.06307 0.00000 0.00000 0.01014 0.01014 3.07322 D47 -2.22976 0.00001 0.00000 0.01168 0.01168 -2.21808 D48 0.92199 0.00001 0.00000 0.01011 0.01012 0.93210 D49 2.04968 0.00001 0.00000 0.01197 0.01197 2.06165 D50 -1.08175 0.00001 0.00000 0.01041 0.01041 -1.07134 D51 0.01168 -0.00005 0.00000 -0.00192 -0.00192 0.00975 D52 -3.13260 0.00000 0.00000 -0.00185 -0.00185 -3.13445 D53 -3.14068 -0.00005 0.00000 -0.00027 -0.00027 -3.14095 D54 -0.00177 0.00000 0.00000 -0.00019 -0.00019 -0.00196 D55 0.03411 0.00003 0.00000 -0.00405 -0.00405 0.03006 D56 -3.10938 0.00005 0.00000 -0.00367 -0.00367 -3.11305 D57 -3.10491 -0.00002 0.00000 -0.00412 -0.00412 -3.10904 D58 0.03478 0.00000 0.00000 -0.00374 -0.00374 0.03104 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.292313 0.001800 NO RMS Displacement 0.077652 0.001200 NO Predicted change in Energy= 1.059857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.602387 -1.807721 0.423286 2 8 0 -5.862275 -2.362163 0.121490 3 6 0 -6.304015 -1.780768 -1.083699 4 6 0 -5.258043 -0.816095 -1.550302 5 6 0 -4.248342 -0.832329 -0.656284 6 1 0 -5.378473 -0.242323 -2.469810 7 1 0 -3.311871 -0.274028 -0.638942 8 8 0 -7.386316 -2.140128 -1.507098 9 8 0 -4.059211 -2.189879 1.442447 10 6 0 1.654799 1.938891 1.503402 11 6 0 0.834167 1.524117 0.341361 12 6 0 1.588200 0.854668 -0.798186 13 6 0 3.022705 0.578026 -0.550075 14 6 0 3.666038 0.963328 0.562898 15 6 0 2.966894 1.678202 1.610294 16 1 0 1.080404 -0.116982 -1.050969 17 1 0 0.033379 0.825654 0.712823 18 1 0 0.302360 2.432558 -0.056095 19 1 0 1.110911 2.478770 2.294027 20 1 0 3.542168 0.033403 -1.353721 21 1 0 4.733950 0.750815 0.719513 22 1 0 3.551712 1.992841 2.487284 23 1 0 1.515781 1.500728 -1.717265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409186 0.000000 3 C 2.273163 1.409126 0.000000 4 C 2.303965 2.355910 1.497455 0.000000 5 C 1.497401 2.355866 2.303913 1.348713 0.000000 6 H 3.379761 3.382694 2.268203 1.090511 2.216795 7 H 2.268474 3.382769 3.379497 2.216303 1.090403 8 O 3.403989 2.241495 1.216463 2.506886 3.504441 9 O 1.216460 2.241797 3.404106 3.504430 2.506668 10 C 7.372661 8.770128 9.158148 8.043782 6.869568 11 C 6.376831 7.745570 7.994167 6.794851 5.690345 12 C 6.848626 8.167214 8.325509 7.087183 6.077114 13 C 8.048680 9.382888 9.635164 8.456643 7.407328 14 C 8.721529 10.101608 10.471070 9.341905 8.206595 15 C 8.417521 9.823203 10.255332 9.157536 7.968674 16 H 6.109512 7.390283 7.569603 6.396405 5.391013 17 H 5.339366 6.728343 7.084031 5.984666 4.791294 18 H 6.501255 7.811761 7.902675 6.610936 5.632815 19 H 7.383458 8.762413 9.194228 8.136250 6.956242 20 H 8.537053 9.816239 10.015561 8.843303 7.869432 21 H 9.685094 11.060210 11.467221 10.365673 9.223922 22 H 9.230043 10.638900 11.141248 10.089797 8.871553 23 H 7.277347 8.528696 8.504048 7.161022 6.308245 6 7 8 9 10 6 H 0.000000 7 H 2.761146 0.000000 8 O 2.925733 4.564771 0.000000 9 O 4.564996 2.925950 4.446563 0.000000 10 C 8.367258 5.844181 10.365484 7.049848 0.000000 11 C 7.044138 4.624279 9.188027 6.241098 1.481827 12 C 7.247913 5.030905 9.487534 6.795804 2.545051 13 C 8.656682 6.392241 10.800555 7.860342 2.817781 14 C 9.615305 7.187954 11.664942 8.390220 2.425151 15 C 9.485822 6.949328 11.466767 8.022243 1.342006 16 H 6.614068 4.414352 8.717025 6.076978 3.328867 17 H 6.368506 3.771905 8.293118 5.135668 2.119743 18 H 6.727025 4.552800 9.062594 6.529613 2.122458 19 H 8.497681 5.978395 10.391614 7.017951 1.101077 20 H 8.994416 6.898063 11.143587 8.398959 3.918699 21 H 10.649845 8.223803 12.657654 9.300000 3.392224 22 H 10.455474 7.875326 12.356253 8.747170 2.137572 23 H 7.150894 5.255356 9.620153 7.394924 3.253307 11 12 13 14 15 11 C 0.000000 12 C 1.521610 0.000000 13 C 2.545475 1.481855 0.000000 14 C 2.895351 2.486317 1.342030 0.000000 15 C 2.486455 2.894786 2.425015 1.448063 0.000000 16 H 2.166200 1.125104 2.122844 3.233751 3.723420 17 H 1.125653 2.168285 3.254581 3.638357 3.183991 18 H 1.125191 2.166523 3.329201 3.722381 3.231972 19 H 2.191085 3.525237 3.918762 3.438320 2.133793 20 H 3.525451 2.191138 1.101047 2.133901 3.438269 21 H 3.993658 3.494272 2.137772 1.100057 2.185412 22 H 3.494243 3.993136 3.392211 2.185458 1.100055 23 H 2.168660 1.125764 2.117671 3.179866 3.634539 16 17 18 19 20 16 H 0.000000 17 H 2.257385 0.000000 18 H 2.845221 1.801590 0.000000 19 H 4.234130 2.528650 2.485752 0.000000 20 H 2.484866 4.148478 4.235108 5.019651 0.000000 21 H 4.151636 4.701171 4.803001 4.311767 2.496662 22 H 4.803952 4.109708 4.149749 2.496194 4.311938 23 H 1.802912 2.925503 2.258359 4.148608 2.528132 21 22 23 21 H 0.000000 22 H 2.462789 0.000000 23 H 4.105711 4.697384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.042080 -0.891528 -0.276295 2 8 0 -4.442829 -0.780282 -0.382742 3 6 0 -4.804545 0.495633 0.093533 4 6 0 -3.557792 1.209792 0.515383 5 6 0 -2.512099 0.386819 0.295682 6 1 0 -3.587439 2.222144 0.919707 7 1 0 -1.446518 0.537033 0.471615 8 8 0 -5.988152 0.776108 0.079781 9 8 0 -2.540710 -1.938456 -0.640087 10 6 0 4.203254 -0.825532 1.086386 11 6 0 3.152407 0.177904 0.795441 12 6 0 3.483084 1.188285 -0.293172 13 6 0 4.754636 0.963021 -1.020020 14 6 0 5.624197 -0.008064 -0.700797 15 6 0 5.348746 -0.916023 0.393105 16 1 0 2.645545 1.203049 -1.044284 17 1 0 2.213425 -0.374275 0.511707 18 1 0 2.919476 0.729826 1.747902 19 1 0 3.980393 -1.511697 1.918180 20 1 0 4.951510 1.659609 -1.849664 21 1 0 6.565051 -0.149731 -1.252928 22 1 0 6.110239 -1.674787 0.626615 23 1 0 3.522990 2.218012 0.160055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0207711 0.1523785 0.1476337 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.1625401015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010666 0.001166 0.000312 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936441664463E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9979 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 -0.000122339 0.000234685 0.000119850 2 8 0.000012043 -0.000100685 0.000110567 3 6 0.000052798 -0.000032163 -0.000041060 4 6 0.000034721 -0.000033841 -0.000057346 5 6 -0.000048852 0.000049065 -0.000092864 6 1 -0.000005123 0.000034144 0.000024310 7 1 0.000019324 -0.000054909 0.000008363 8 8 -0.000036417 0.000005918 -0.000022177 9 8 0.000039706 -0.000113854 -0.000065313 10 6 -0.000037732 0.000142168 -0.000041965 11 6 -0.000103314 -0.000046805 -0.000136246 12 6 0.000005325 0.000117699 -0.000123750 13 6 0.000007405 -0.000063963 0.000112701 14 6 -0.000050953 -0.000103231 0.000024140 15 6 -0.000027795 -0.000028883 0.000000284 16 1 0.000012093 0.000052233 -0.000039037 17 1 0.000184876 -0.000075673 0.000291394 18 1 0.000051809 0.000000858 -0.000071834 19 1 -0.000002396 -0.000041835 0.000028519 20 1 0.000010412 0.000026694 -0.000012730 21 1 -0.000001325 0.000026519 -0.000018080 22 1 0.000007532 0.000001000 0.000000274 23 1 -0.000001796 0.000004856 0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291394 RMS 0.000077593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199412 RMS 0.000043574 Search for a saddle point. Step number 98 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 84 85 86 87 88 89 90 91 92 93 94 95 96 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 --- -0.00002 0.00195 0.00547 0.00802 0.00998 Eigenvalues --- 0.01320 0.01614 0.02197 0.02811 0.03062 Eigenvalues --- 0.03122 0.03556 0.03928 0.04164 0.04277 Eigenvalues --- 0.05507 0.06350 0.06992 0.07966 0.08345 Eigenvalues --- 0.09642 0.10445 0.11295 0.11583 0.11895 Eigenvalues --- 0.12505 0.12578 0.13292 0.15540 0.16104 Eigenvalues --- 0.18374 0.18740 0.21654 0.22117 0.25539 Eigenvalues --- 0.29585 0.30167 0.31995 0.32750 0.33872 Eigenvalues --- 0.34959 0.35406 0.35712 0.36041 0.36566 Eigenvalues --- 0.36999 0.37394 0.38734 0.42020 0.44176 Eigenvalues --- 0.44929 0.47102 0.51716 0.54249 0.60536 Eigenvalues --- 0.72766 0.76124 0.79302 0.93806 1.18685 Eigenvalues --- 1.37284 3.59366 6.13584 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 -0.43871 -0.43408 -0.43324 0.35944 0.32496 D3 D38 D41 D37 A3 1 -0.26603 -0.08202 -0.08067 -0.08066 0.08045 RFO step: Lambda0=5.467820756D-07 Lambda=-1.21917182D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05393964 RMS(Int)= 0.00053366 Iteration 2 RMS(Cart)= 0.00108919 RMS(Int)= 0.00003560 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66298 0.00001 0.00000 0.00011 0.00010 2.66308 R2 2.82968 0.00004 0.00000 0.00004 0.00003 2.82970 R3 2.29878 0.00000 0.00000 0.00000 0.00000 2.29878 R4 10.08994 0.00005 0.00000 -0.05544 -0.05544 10.03450 R5 2.66286 0.00008 0.00000 -0.00004 -0.00003 2.66283 R6 2.82978 0.00003 0.00000 -0.00005 -0.00004 2.82974 R7 2.29878 0.00004 0.00000 0.00000 0.00000 2.29878 R8 2.54870 -0.00002 0.00000 -0.00002 -0.00002 2.54868 R9 2.06077 0.00000 0.00000 -0.00001 -0.00001 2.06076 R10 2.06056 -0.00001 0.00000 0.00001 0.00001 2.06057 R11 2.80025 -0.00003 0.00000 0.00005 0.00005 2.80029 R12 2.53602 -0.00003 0.00000 -0.00001 -0.00001 2.53602 R13 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R14 2.87543 0.00002 0.00000 0.00006 0.00005 2.87548 R15 2.12718 0.00005 0.00000 0.00000 0.00000 2.12718 R16 2.12630 0.00000 0.00000 -0.00015 -0.00015 2.12615 R17 2.80030 0.00002 0.00000 0.00002 0.00002 2.80032 R18 2.12614 -0.00004 0.00000 -0.00003 -0.00003 2.12611 R19 2.12739 0.00000 0.00000 0.00004 0.00004 2.12743 R20 2.53607 -0.00004 0.00000 0.00001 0.00002 2.53609 R21 2.08068 0.00000 0.00000 -0.00004 -0.00004 2.08063 R22 2.73644 -0.00001 0.00000 0.00006 0.00006 2.73650 R23 2.07881 -0.00001 0.00000 0.00001 0.00001 2.07881 R24 2.07880 0.00000 0.00000 -0.00001 -0.00001 2.07879 A1 1.88944 0.00002 0.00000 -0.00009 -0.00006 1.88937 A2 2.04321 -0.00005 0.00000 0.00009 0.00006 2.04328 A3 2.95105 0.00008 0.00000 -0.00790 -0.00795 2.94310 A4 2.35053 0.00003 0.00000 0.00000 0.00000 2.35053 A5 1.06163 0.00006 0.00000 -0.00773 -0.00768 1.05395 A6 1.28891 -0.00003 0.00000 0.00772 0.00769 1.29660 A7 1.87665 -0.00004 0.00000 0.00002 0.00000 1.87665 A8 1.88949 0.00002 0.00000 0.00003 0.00003 1.88952 A9 2.04284 0.00001 0.00000 -0.00004 -0.00004 2.04281 A10 2.35085 -0.00003 0.00000 0.00001 0.00001 2.35086 A11 1.88454 -0.00001 0.00000 -0.00001 -0.00001 1.88453 A12 2.12298 0.00002 0.00000 -0.00001 -0.00001 2.12297 A13 2.27566 -0.00001 0.00000 0.00002 0.00002 2.27568 A14 1.88466 0.00001 0.00000 0.00005 0.00004 1.88470 A15 2.12365 -0.00005 0.00000 -0.00010 -0.00010 2.12355 A16 2.27488 0.00003 0.00000 0.00005 0.00006 2.27494 A17 2.15261 -0.00003 0.00000 -0.00011 -0.00012 2.15249 A18 2.01172 0.00003 0.00000 0.00004 0.00004 2.01177 A19 2.11882 0.00001 0.00000 0.00007 0.00008 2.11890 A20 2.02195 0.00007 0.00000 -0.00045 -0.00047 2.02148 A21 1.88480 -0.00020 0.00000 -0.00027 -0.00026 1.88454 A22 1.88890 0.00002 0.00000 0.00066 0.00066 1.88956 A23 1.90358 0.00013 0.00000 -0.00035 -0.00034 1.90324 A24 1.90169 -0.00010 0.00000 0.00019 0.00020 1.90188 A25 1.85594 0.00008 0.00000 0.00027 0.00027 1.85622 A26 2.02245 -0.00008 0.00000 -0.00019 -0.00021 2.02224 A27 1.90134 0.00005 0.00000 -0.00025 -0.00024 1.90110 A28 1.90397 0.00000 0.00000 0.00017 0.00018 1.90415 A29 1.88947 -0.00002 0.00000 0.00041 0.00041 1.88988 A30 1.88189 0.00008 0.00000 -0.00034 -0.00033 1.88156 A31 1.85788 -0.00002 0.00000 0.00024 0.00024 1.85811 A32 2.15234 0.00002 0.00000 -0.00025 -0.00027 2.15207 A33 2.01180 -0.00001 0.00000 0.00024 0.00024 2.01204 A34 2.11901 -0.00001 0.00000 0.00001 0.00002 2.11903 A35 2.10615 0.00002 0.00000 -0.00006 -0.00007 2.10608 A36 2.12701 -0.00001 0.00000 0.00005 0.00005 2.12706 A37 2.05003 -0.00001 0.00000 0.00001 0.00001 2.05004 A38 2.10637 0.00000 0.00000 -0.00002 -0.00002 2.10635 A39 2.12671 0.00001 0.00000 0.00001 0.00001 2.12672 A40 2.05010 0.00000 0.00000 0.00001 0.00001 2.05012 A41 2.70403 -0.00003 0.00000 -0.00088 -0.00088 2.70315 D1 -0.00107 -0.00001 0.00000 -0.00075 -0.00065 -0.00172 D2 3.13742 0.00007 0.00000 -0.00041 -0.00042 3.13700 D3 0.01013 0.00001 0.00000 0.03416 0.03411 0.04423 D4 0.00088 0.00001 0.00000 0.00038 0.00027 0.00115 D5 3.14120 0.00003 0.00000 0.00062 0.00050 -3.14148 D6 -3.13683 -0.00008 0.00000 -0.00004 -0.00001 -3.13684 D7 0.00349 -0.00006 0.00000 0.00020 0.00022 0.00372 D8 -3.13829 0.00001 0.00000 0.00806 0.00826 -3.13003 D9 0.00204 0.00003 0.00000 0.00830 0.00849 0.01053 D10 -0.09302 0.00002 0.00000 -0.03931 -0.03926 -0.13228 D11 -0.08084 0.00004 0.00000 -0.00128 -0.00124 -0.08208 D12 3.06183 -0.00003 0.00000 -0.00728 -0.00736 3.05447 D13 0.00088 0.00000 0.00000 0.00083 0.00077 0.00164 D14 -3.14085 0.00001 0.00000 0.00076 0.00072 -3.14013 D15 -0.00033 0.00001 0.00000 -0.00060 -0.00061 -0.00094 D16 3.14046 0.00001 0.00000 -0.00085 -0.00081 3.13965 D17 3.14143 0.00000 0.00000 -0.00052 -0.00056 3.14087 D18 -0.00097 0.00000 0.00000 -0.00077 -0.00076 -0.00172 D19 -0.00032 -0.00001 0.00000 0.00013 0.00020 -0.00012 D20 -3.14050 -0.00003 0.00000 -0.00013 -0.00006 -3.14056 D21 -3.14102 -0.00002 0.00000 0.00041 0.00043 -3.14059 D22 0.00199 -0.00004 0.00000 0.00015 0.00017 0.00216 D23 -0.07206 -0.00007 0.00000 -0.00846 -0.00846 -0.08053 D24 2.06797 0.00000 0.00000 -0.00944 -0.00944 2.05853 D25 -2.21283 0.00000 0.00000 -0.00892 -0.00892 -2.22174 D26 3.07708 -0.00003 0.00000 -0.00787 -0.00787 3.06920 D27 -1.06607 0.00004 0.00000 -0.00885 -0.00885 -1.07492 D28 0.93632 0.00004 0.00000 -0.00833 -0.00833 0.92799 D29 0.00464 0.00003 0.00000 0.00016 0.00016 0.00480 D30 -3.13536 0.00003 0.00000 0.00007 0.00007 -3.13529 D31 3.13824 -0.00001 0.00000 -0.00046 -0.00046 3.13778 D32 -0.00177 -0.00002 0.00000 -0.00055 -0.00055 -0.00232 D33 0.10260 0.00005 0.00000 0.01239 0.01239 0.11499 D34 2.23744 0.00000 0.00000 0.01260 0.01260 2.25004 D35 -2.02432 0.00000 0.00000 0.01284 0.01284 -2.01148 D36 -2.02749 0.00015 0.00000 0.01334 0.01334 -2.01415 D37 0.10735 0.00011 0.00000 0.01354 0.01354 0.12089 D38 2.12877 0.00011 0.00000 0.01378 0.01379 2.14256 D39 2.23660 0.00004 0.00000 0.01310 0.01309 2.24969 D40 -1.91175 -0.00001 0.00000 0.01330 0.01329 -1.89845 D41 0.10968 -0.00001 0.00000 0.01354 0.01354 0.12322 D42 2.81432 -0.00003 0.00000 0.06827 0.06827 2.88260 D43 -1.25796 0.00002 0.00000 0.06730 0.06729 -1.19068 D44 0.79030 0.00001 0.00000 0.06750 0.06749 0.85779 D45 -0.07697 0.00000 0.00000 -0.00936 -0.00936 -0.08634 D46 3.07322 0.00000 0.00000 -0.00858 -0.00858 3.06464 D47 -2.21808 0.00001 0.00000 -0.00922 -0.00922 -2.22730 D48 0.93210 0.00001 0.00000 -0.00843 -0.00843 0.92367 D49 2.06165 0.00001 0.00000 -0.00953 -0.00954 2.05212 D50 -1.07134 0.00001 0.00000 -0.00875 -0.00875 -1.08009 D51 0.00975 -0.00003 0.00000 0.00109 0.00109 0.01084 D52 -3.13445 0.00001 0.00000 0.00058 0.00058 -3.13387 D53 -3.14095 -0.00003 0.00000 0.00025 0.00025 -3.14069 D54 -0.00196 0.00001 0.00000 -0.00026 -0.00026 -0.00222 D55 0.03006 0.00002 0.00000 0.00396 0.00396 0.03402 D56 -3.11305 0.00003 0.00000 0.00404 0.00404 -3.10901 D57 -3.10904 -0.00002 0.00000 0.00445 0.00445 -3.10459 D58 0.03104 -0.00001 0.00000 0.00453 0.00453 0.03557 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.180545 0.001800 NO RMS Displacement 0.054239 0.001200 NO Predicted change in Energy=-2.984986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.587772 -1.776912 0.447880 2 8 0 -5.843556 -2.333815 0.133516 3 6 0 -6.252326 -1.789327 -1.100189 4 6 0 -5.188804 -0.846962 -1.572609 5 6 0 -4.201194 -0.839710 -0.654146 6 1 0 -5.282932 -0.303360 -2.513268 7 1 0 -3.261579 -0.286869 -0.632287 8 8 0 -7.326707 -2.155604 -1.537596 9 8 0 -4.071975 -2.128484 1.491973 10 6 0 1.662396 1.944508 1.515407 11 6 0 0.813341 1.556011 0.364728 12 6 0 1.534384 0.881755 -0.793225 13 6 0 2.963037 0.560401 -0.566039 14 6 0 3.632376 0.920058 0.540171 15 6 0 2.968630 1.648866 1.600954 16 1 0 0.995426 -0.070894 -1.053617 17 1 0 0.006249 0.869463 0.744667 18 1 0 0.292071 2.477584 -0.015865 19 1 0 1.145062 2.494935 2.316508 20 1 0 3.455299 0.005401 -1.379616 21 1 0 4.695483 0.675043 0.681252 22 1 0 3.575045 1.944455 2.469861 23 1 0 1.470584 1.543046 -1.702081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409240 0.000000 3 C 2.273194 1.409108 0.000000 4 C 2.304001 2.355906 1.497435 0.000000 5 C 1.497415 2.355868 2.303881 1.348703 0.000000 6 H 3.379793 3.382678 2.268174 1.090506 2.216791 7 H 2.268431 3.382757 3.379480 2.216327 1.090407 8 O 3.404010 2.241452 1.216461 2.506870 3.504410 9 O 1.216462 2.241889 3.404153 3.504464 2.506684 10 C 7.352086 8.749456 9.133766 8.016675 6.844013 11 C 6.347229 7.713526 7.953674 6.749319 5.650058 12 C 6.788936 8.101403 8.237825 6.985496 5.989962 13 C 7.969052 9.296340 9.525201 8.333448 7.300293 14 C 8.651763 10.027280 10.379734 9.241180 8.117142 15 C 8.376440 9.781091 10.205066 9.101889 7.917377 16 H 6.028025 7.300805 7.448831 6.254305 5.268350 17 H 5.310029 6.697366 7.045738 5.941756 4.751897 18 H 6.490660 7.798576 7.887422 6.596670 5.621501 19 H 7.389576 8.770579 9.205980 8.149317 6.966140 20 H 8.438446 9.707224 9.876088 8.688169 7.737080 21 H 9.604445 10.973813 11.362269 10.251610 9.122972 22 H 9.196116 10.605288 11.102414 10.046821 8.830678 23 H 7.235201 8.479157 8.432694 7.076465 6.240574 6 7 8 9 10 6 H 0.000000 7 H 2.761201 0.000000 8 O 2.925707 4.564759 0.000000 9 O 4.565025 2.925879 4.446606 0.000000 10 C 8.337908 5.816971 10.340972 7.033691 0.000000 11 C 6.993188 4.582054 9.146328 6.221937 1.481852 12 C 7.130137 4.938911 9.396732 6.761282 2.544723 13 C 8.516677 6.282364 10.686413 7.807491 2.817772 14 C 9.502787 7.096333 11.570579 8.340057 2.425161 15 C 9.424770 6.895646 11.415710 7.990642 1.342002 16 H 6.449992 4.283252 8.592912 6.032599 3.332653 17 H 6.321795 3.729853 8.254211 5.116450 2.119571 18 H 6.712029 4.544293 9.045876 6.521835 2.122912 19 H 8.513302 5.987680 10.404447 7.019497 1.101075 20 H 8.816869 6.764641 10.997570 8.334227 3.918647 21 H 10.522879 8.121914 12.548661 9.240419 3.392193 22 H 10.409034 7.832084 12.317401 8.719060 2.137571 23 H 7.048207 5.185211 9.544600 7.375776 3.248106 11 12 13 14 15 11 C 0.000000 12 C 1.521637 0.000000 13 C 2.545340 1.481867 0.000000 14 C 2.895198 2.486158 1.342039 0.000000 15 C 2.486392 2.894411 2.425005 1.448096 0.000000 16 H 2.166028 1.125087 2.123149 3.236611 3.727983 17 H 1.125656 2.168055 3.249010 3.632241 3.180628 18 H 1.125110 2.166634 3.333518 3.727292 3.234941 19 H 2.191133 3.524821 3.918741 3.438363 2.133834 20 H 3.525204 2.191293 1.101024 2.133901 3.438259 21 H 3.993409 3.494189 2.137814 1.100060 2.185453 22 H 3.494206 3.992663 3.392175 2.185493 1.100050 23 H 2.168833 1.125787 2.117450 3.176342 3.628413 16 17 18 19 20 16 H 0.000000 17 H 2.257558 0.000000 18 H 2.840137 1.801710 0.000000 19 H 4.238350 2.531746 2.483518 0.000000 20 H 2.482554 4.141875 4.239991 5.019592 0.000000 21 H 4.154108 4.693691 4.808863 4.311792 2.496728 22 H 4.809466 4.107092 4.152226 2.496269 4.311930 23 H 1.803076 2.929944 2.259553 4.142598 2.531290 21 22 23 21 H 0.000000 22 H 2.462907 0.000000 23 H 4.102886 4.689881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.021454 -0.903836 -0.269618 2 8 0 -4.421126 -0.778986 -0.375867 3 6 0 -4.768812 0.505881 0.086537 4 6 0 -3.514045 1.211900 0.498128 5 6 0 -2.477350 0.375502 0.286706 6 1 0 -3.532499 2.229281 0.890300 7 1 0 -1.409968 0.516591 0.459269 8 8 0 -5.949498 0.798347 0.071582 9 8 0 -2.531549 -1.960122 -0.621803 10 6 0 4.209650 -0.861307 1.057975 11 6 0 3.141287 0.140734 0.833475 12 6 0 3.434188 1.196661 -0.222274 13 6 0 4.681067 1.005045 -0.999775 14 6 0 5.566714 0.029815 -0.743602 15 6 0 5.333703 -0.917053 0.326972 16 1 0 2.571780 1.240629 -0.943480 17 1 0 2.201610 -0.410747 0.550675 18 1 0 2.926104 0.652047 1.812314 19 1 0 4.018739 -1.577396 1.872307 20 1 0 4.845510 1.730921 -1.811141 21 1 0 6.489013 -0.086437 -1.331806 22 1 0 6.108911 -1.675514 0.511090 23 1 0 3.488503 2.206663 0.272036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9988650 0.1546825 0.1495213 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 383.6841772490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008758 -0.000758 -0.000352 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936452146020E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9979 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 -0.000137493 0.000208759 0.000080714 2 8 0.000036951 -0.000059945 0.000159815 3 6 0.000060474 -0.000062248 -0.000043574 4 6 0.000037268 -0.000030546 -0.000056971 5 6 -0.000025179 0.000040721 -0.000076928 6 1 -0.000009497 0.000045978 0.000025956 7 1 0.000014234 -0.000051252 0.000008017 8 8 -0.000047296 0.000003170 -0.000033711 9 8 0.000015812 -0.000108098 -0.000077734 10 6 -0.000057965 0.000209635 -0.000060389 11 6 -0.000050398 -0.000157947 -0.000129453 12 6 -0.000007176 0.000153286 -0.000149121 13 6 0.000013901 -0.000090451 0.000141578 14 6 -0.000067614 -0.000117175 0.000043792 15 6 -0.000009780 -0.000027446 -0.000010120 16 1 0.000020477 0.000080682 -0.000053364 17 1 0.000150069 -0.000057824 0.000327723 18 1 0.000054779 -0.000003403 -0.000085070 19 1 -0.000002956 -0.000044964 0.000032663 20 1 0.000009899 0.000038580 -0.000026668 21 1 0.000000620 0.000040851 -0.000026119 22 1 0.000006442 -0.000013080 0.000008894 23 1 -0.000005572 0.000002717 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327723 RMS 0.000085277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228785 RMS 0.000050869 Search for a saddle point. Step number 99 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 84 85 86 87 88 89 90 91 92 93 94 95 96 97 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 --- -0.00006 0.00009 0.00559 0.00882 0.01018 Eigenvalues --- 0.01312 0.01613 0.02190 0.02800 0.03026 Eigenvalues --- 0.03113 0.03554 0.03919 0.04145 0.04274 Eigenvalues --- 0.05499 0.06342 0.06920 0.07957 0.08342 Eigenvalues --- 0.09636 0.10464 0.11312 0.11597 0.11893 Eigenvalues --- 0.12509 0.12613 0.13303 0.15541 0.16097 Eigenvalues --- 0.18398 0.18746 0.21624 0.22119 0.25477 Eigenvalues --- 0.29595 0.30155 0.31994 0.32754 0.33902 Eigenvalues --- 0.34956 0.35411 0.35713 0.36050 0.36573 Eigenvalues --- 0.36999 0.37401 0.38739 0.42019 0.44177 Eigenvalues --- 0.44945 0.47105 0.51667 0.54251 0.60527 Eigenvalues --- 0.72841 0.76125 0.79301 0.93928 1.18685 Eigenvalues --- 1.37426 3.60986 6.14365 Eigenvectors required to have negative eigenvalues: D42 D43 D44 R4 D41 1 -0.45734 -0.45250 -0.45221 0.35950 -0.12476 D38 D35 D40 D37 D34 1 -0.12340 -0.12228 -0.12219 -0.12082 -0.11970 RFO step: Lambda0=1.833538742D-05 Lambda=-3.07703141D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16655430 RMS(Int)= 0.01649255 Iteration 2 RMS(Cart)= 0.05795726 RMS(Int)= 0.00294000 Iteration 3 RMS(Cart)= 0.00184704 RMS(Int)= 0.00282436 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00282436 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00282436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66308 -0.00003 0.00000 -0.00022 -0.00011 2.66297 R2 2.82970 0.00003 0.00000 -0.00016 -0.00001 2.82969 R3 2.29878 -0.00003 0.00000 0.00015 0.00015 2.29893 R4 10.03450 0.00005 0.00000 0.22179 0.22179 10.25629 R5 2.66283 0.00008 0.00000 -0.00002 -0.00007 2.66276 R6 2.82974 0.00004 0.00000 -0.00021 -0.00037 2.82937 R7 2.29878 0.00005 0.00000 -0.00003 -0.00003 2.29875 R8 2.54868 -0.00002 0.00000 0.00008 0.00003 2.54871 R9 2.06076 0.00000 0.00000 0.00013 0.00013 2.06089 R10 2.06057 -0.00001 0.00000 -0.00015 -0.00015 2.06042 R11 2.80029 -0.00003 0.00000 -0.00029 -0.00030 2.80000 R12 2.53602 -0.00002 0.00000 -0.00021 -0.00020 2.53582 R13 2.08073 0.00000 0.00000 -0.00002 -0.00002 2.08071 R14 2.87548 0.00001 0.00000 -0.00039 -0.00041 2.87506 R15 2.12718 0.00008 0.00000 -0.00043 -0.00043 2.12675 R16 2.12615 0.00000 0.00000 0.00051 0.00051 2.12666 R17 2.80032 0.00003 0.00000 -0.00012 -0.00013 2.80019 R18 2.12611 -0.00007 0.00000 0.00011 0.00011 2.12622 R19 2.12743 0.00000 0.00000 -0.00002 -0.00002 2.12740 R20 2.53609 -0.00004 0.00000 0.00020 0.00021 2.53630 R21 2.08063 0.00000 0.00000 0.00008 0.00008 2.08071 R22 2.73650 -0.00002 0.00000 -0.00008 -0.00006 2.73645 R23 2.07881 -0.00001 0.00000 -0.00007 -0.00007 2.07874 R24 2.07879 0.00001 0.00000 0.00000 0.00000 2.07879 A1 1.88937 0.00004 0.00000 -0.00027 -0.00070 1.88867 A2 2.04328 -0.00007 0.00000 0.00045 0.00136 2.04463 A3 2.94310 0.00009 0.00000 0.09724 0.09137 3.03447 A4 2.35053 0.00003 0.00000 -0.00019 -0.00075 2.34978 A5 1.05395 0.00005 0.00000 0.09506 0.09405 1.14800 A6 1.29660 -0.00002 0.00000 -0.09552 -0.09427 1.20233 A7 1.87665 -0.00004 0.00000 0.00036 0.00063 1.87728 A8 1.88952 0.00001 0.00000 -0.00025 -0.00031 1.88921 A9 2.04281 0.00002 0.00000 -0.00022 -0.00018 2.04262 A10 2.35086 -0.00003 0.00000 0.00046 0.00049 2.35135 A11 1.88453 -0.00002 0.00000 0.00003 -0.00003 1.88450 A12 2.12297 0.00002 0.00000 0.00011 0.00014 2.12311 A13 2.27568 -0.00001 0.00000 -0.00015 -0.00011 2.27557 A14 1.88470 0.00001 0.00000 0.00012 0.00037 1.88506 A15 2.12355 -0.00004 0.00000 0.00074 0.00063 2.12418 A16 2.27494 0.00003 0.00000 -0.00086 -0.00100 2.27393 A17 2.15249 -0.00004 0.00000 0.00053 0.00047 2.15296 A18 2.01177 0.00003 0.00000 -0.00004 -0.00002 2.01175 A19 2.11890 0.00001 0.00000 -0.00045 -0.00043 2.11847 A20 2.02148 0.00009 0.00000 0.00094 0.00085 2.02233 A21 1.88454 -0.00023 0.00000 0.00292 0.00295 1.88749 A22 1.88956 0.00002 0.00000 -0.00234 -0.00231 1.88724 A23 1.90324 0.00018 0.00000 0.00053 0.00055 1.90379 A24 1.90188 -0.00013 0.00000 -0.00003 -0.00001 1.90188 A25 1.85622 0.00007 0.00000 -0.00231 -0.00233 1.85389 A26 2.02224 -0.00010 0.00000 0.00080 0.00070 2.02294 A27 1.90110 0.00006 0.00000 0.00034 0.00037 1.90147 A28 1.90415 0.00000 0.00000 -0.00057 -0.00054 1.90361 A29 1.88988 -0.00002 0.00000 -0.00045 -0.00041 1.88947 A30 1.88156 0.00009 0.00000 -0.00008 -0.00004 1.88152 A31 1.85811 -0.00004 0.00000 -0.00013 -0.00014 1.85797 A32 2.15207 0.00003 0.00000 0.00049 0.00043 2.15250 A33 2.01204 -0.00002 0.00000 0.00017 0.00020 2.01224 A34 2.11903 -0.00001 0.00000 -0.00063 -0.00060 2.11843 A35 2.10608 0.00003 0.00000 -0.00001 -0.00002 2.10606 A36 2.12706 -0.00002 0.00000 0.00003 0.00004 2.12710 A37 2.05004 -0.00001 0.00000 -0.00003 -0.00002 2.05002 A38 2.10635 -0.00001 0.00000 0.00007 0.00005 2.10640 A39 2.12672 0.00001 0.00000 0.00004 0.00005 2.12677 A40 2.05012 0.00000 0.00000 -0.00011 -0.00010 2.05001 A41 2.70315 -0.00002 0.00000 0.06312 0.06312 2.76627 D1 -0.00172 0.00000 0.00000 0.00165 0.00950 0.00779 D2 3.13700 0.00007 0.00000 -0.00007 -0.00087 3.13613 D3 0.04423 0.00001 0.00000 -0.23321 -0.23541 -0.19117 D4 0.00115 0.00001 0.00000 -0.00105 -0.00989 -0.00875 D5 -3.14148 0.00003 0.00000 -0.00221 -0.01126 3.13044 D6 -3.13684 -0.00007 0.00000 0.00109 0.00307 -3.13378 D7 0.00372 -0.00006 0.00000 -0.00007 0.00170 0.00542 D8 -3.13003 0.00001 0.00000 -0.05987 -0.04349 3.10967 D9 0.01053 0.00002 0.00000 -0.06103 -0.04485 -0.03432 D10 -0.13228 0.00003 0.00000 0.32219 0.32420 0.19192 D11 -0.08208 0.00004 0.00000 0.06288 0.06665 -0.01543 D12 3.05447 -0.00002 0.00000 0.10778 0.10200 -3.12671 D13 0.00164 -0.00001 0.00000 -0.00162 -0.00590 -0.00426 D14 -3.14013 0.00001 0.00000 -0.00167 -0.00449 3.13857 D15 -0.00094 0.00002 0.00000 0.00098 -0.00032 -0.00127 D16 3.13965 0.00002 0.00000 -0.00052 0.00221 -3.14133 D17 3.14087 0.00000 0.00000 0.00104 -0.00210 3.13878 D18 -0.00172 0.00000 0.00000 -0.00046 0.00044 -0.00129 D19 -0.00012 -0.00002 0.00000 0.00004 0.00606 0.00594 D20 -3.14056 -0.00004 0.00000 0.00134 0.00758 -3.13298 D21 -3.14059 -0.00002 0.00000 0.00172 0.00323 -3.13736 D22 0.00216 -0.00004 0.00000 0.00302 0.00475 0.00691 D23 -0.08053 -0.00010 0.00000 0.02140 0.02140 -0.05913 D24 2.05853 0.00002 0.00000 0.02502 0.02502 2.08356 D25 -2.22174 0.00000 0.00000 0.02262 0.02263 -2.19911 D26 3.06920 -0.00004 0.00000 0.01696 0.01696 3.08616 D27 -1.07492 0.00008 0.00000 0.02059 0.02058 -1.05434 D28 0.92799 0.00005 0.00000 0.01818 0.01819 0.94618 D29 0.00480 0.00005 0.00000 -0.00330 -0.00330 0.00150 D30 -3.13529 0.00004 0.00000 -0.00456 -0.00456 -3.13985 D31 3.13778 0.00000 0.00000 0.00140 0.00141 3.13918 D32 -0.00232 -0.00001 0.00000 0.00015 0.00015 -0.00217 D33 0.11499 0.00007 0.00000 -0.02891 -0.02891 0.08608 D34 2.25004 0.00002 0.00000 -0.02866 -0.02867 2.22137 D35 -2.01148 0.00001 0.00000 -0.02894 -0.02893 -2.04041 D36 -2.01415 0.00016 0.00000 -0.03384 -0.03384 -2.04799 D37 0.12089 0.00011 0.00000 -0.03359 -0.03359 0.08730 D38 2.14256 0.00011 0.00000 -0.03387 -0.03385 2.10870 D39 2.24969 0.00005 0.00000 -0.03136 -0.03137 2.21832 D40 -1.89845 0.00000 0.00000 -0.03111 -0.03112 -1.92957 D41 0.12322 -0.00001 0.00000 -0.03138 -0.03138 0.09183 D42 2.88260 -0.00004 0.00000 -0.26273 -0.26269 2.61990 D43 -1.19068 0.00003 0.00000 -0.25925 -0.25928 -1.44996 D44 0.85779 0.00001 0.00000 -0.26027 -0.26027 0.59752 D45 -0.08634 0.00000 0.00000 0.02153 0.02153 -0.06481 D46 3.06464 0.00001 0.00000 0.01805 0.01805 3.08269 D47 -2.22730 0.00000 0.00000 0.02086 0.02087 -2.20643 D48 0.92367 0.00001 0.00000 0.01738 0.01739 0.94107 D49 2.05212 0.00001 0.00000 0.02128 0.02127 2.07339 D50 -1.08009 0.00002 0.00000 0.01780 0.01779 -1.06230 D51 0.01084 -0.00004 0.00000 -0.00342 -0.00342 0.00742 D52 -3.13387 0.00002 0.00000 -0.00434 -0.00434 -3.13822 D53 -3.14069 -0.00005 0.00000 0.00027 0.00027 -3.14042 D54 -0.00222 0.00001 0.00000 -0.00065 -0.00065 -0.00288 D55 0.03402 0.00002 0.00000 -0.00671 -0.00671 0.02731 D56 -3.10901 0.00003 0.00000 -0.00551 -0.00551 -3.11452 D57 -3.10459 -0.00004 0.00000 -0.00582 -0.00582 -3.11041 D58 0.03557 -0.00003 0.00000 -0.00462 -0.00462 0.03095 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.948808 0.001800 NO RMS Displacement 0.219205 0.001200 NO Predicted change in Energy= 5.100905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.635541 -1.822776 0.341640 2 8 0 -5.889013 -2.437529 0.150113 3 6 0 -6.480209 -1.852287 -0.987189 4 6 0 -5.541605 -0.815854 -1.522501 5 6 0 -4.449546 -0.794936 -0.731290 6 1 0 -5.785020 -0.225436 -2.406532 7 1 0 -3.552135 -0.177977 -0.784445 8 8 0 -7.577829 -2.263132 -1.313044 9 8 0 -3.972640 -2.197533 1.290373 10 6 0 1.659179 1.906258 1.486779 11 6 0 0.935206 1.501235 0.259083 12 6 0 1.784250 0.871264 -0.834980 13 6 0 3.207389 0.636332 -0.495553 14 6 0 3.760250 1.014449 0.667521 15 6 0 2.967983 1.681455 1.679605 16 1 0 1.325800 -0.112243 -1.132455 17 1 0 0.121372 0.781751 0.553367 18 1 0 0.416710 2.409109 -0.157337 19 1 0 1.045566 2.410342 2.249488 20 1 0 3.798553 0.127485 -1.272689 21 1 0 4.821014 0.830555 0.893380 22 1 0 3.480576 1.991569 2.602201 23 1 0 1.752226 1.527485 -1.749155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409182 0.000000 3 C 2.273644 1.409070 0.000000 4 C 2.304314 2.355453 1.497241 0.000000 5 C 1.497407 2.355218 2.303708 1.348720 0.000000 6 H 3.380125 3.382396 2.268141 1.090576 2.216812 7 H 2.268744 3.382303 3.379059 2.215762 1.090325 8 O 3.404255 2.241282 1.216448 2.506929 3.504311 9 O 1.216543 2.242828 3.405053 3.504704 2.506360 10 C 7.405440 8.810809 9.300366 8.265407 7.037954 11 C 6.487610 7.880082 8.233328 7.105774 5.937069 12 C 7.060878 8.414124 8.702998 7.548986 6.453463 13 C 8.261940 9.623410 10.014214 8.927953 7.793122 14 C 8.868221 10.261195 10.762120 9.729887 8.522399 15 C 8.478406 9.886948 10.433957 9.428845 8.183193 16 H 6.374674 7.688008 7.998915 6.914366 5.829376 17 H 5.427395 6.830161 7.272712 6.239461 5.002957 18 H 6.609318 7.959056 8.149580 6.911265 5.854552 19 H 7.337176 8.717661 9.234900 8.247852 7.025318 20 H 8.805880 10.121887 10.471579 9.390998 8.317158 21 H 9.837226 11.222187 11.766555 10.767126 9.551180 22 H 9.248282 10.649828 11.263933 10.309924 9.042323 23 H 7.509943 8.815730 8.931766 7.664371 6.700124 6 7 8 9 10 6 H 0.000000 7 H 2.760288 0.000000 8 O 2.926104 4.564373 0.000000 9 O 4.565194 2.925800 4.447412 0.000000 10 C 8.667069 6.054774 10.514045 6.971159 0.000000 11 C 7.432922 4.903563 9.440011 6.231484 1.481694 12 C 7.808096 5.438792 9.884407 6.861226 2.545078 13 C 9.233520 6.814523 11.198040 7.922950 2.817677 14 C 10.104419 7.549904 11.967339 8.396568 2.425078 15 C 9.846207 7.213942 11.650316 7.960546 1.341896 16 H 7.224946 4.890775 9.161525 6.188053 3.323533 17 H 6.682881 4.025602 8.487196 5.116664 2.121467 18 H 7.103602 4.778913 9.331568 6.525597 2.121251 19 H 8.676563 6.086296 10.435321 6.880030 1.101067 20 H 9.656864 7.373216 11.624920 8.506847 3.918624 21 H 11.157620 8.598945 12.968057 9.308881 3.392117 22 H 10.763540 8.101563 12.478780 8.649850 2.137506 23 H 7.766270 5.654690 10.080124 7.475867 3.259355 11 12 13 14 15 11 C 0.000000 12 C 1.521418 0.000000 13 C 2.545652 1.481799 0.000000 14 C 2.895627 2.486481 1.342151 0.000000 15 C 2.486472 2.894956 2.425058 1.448067 0.000000 16 H 2.166161 1.125146 2.122824 3.230463 3.717767 17 H 1.125427 2.168106 3.262649 3.648097 3.190779 18 H 1.125380 2.166641 3.323404 3.715471 3.226891 19 H 2.190974 3.525388 3.918653 3.438117 2.133479 20 H 3.525943 2.191396 1.101064 2.133679 3.438126 21 H 3.993951 3.494398 2.137906 1.100023 2.185384 22 H 3.494215 3.993347 3.392253 2.185399 1.100049 23 H 2.168232 1.125774 2.117349 3.183659 3.641176 16 17 18 19 20 16 H 0.000000 17 H 2.256517 0.000000 18 H 2.852107 1.800172 0.000000 19 H 4.228416 2.526513 2.487623 0.000000 20 H 2.488301 4.157428 4.229265 5.019573 0.000000 21 H 4.148420 4.712178 4.795178 4.311469 2.496315 22 H 4.797577 4.116507 4.144474 2.495807 4.311693 23 H 1.803016 2.918460 2.257155 4.155472 2.524772 21 22 23 21 H 0.000000 22 H 2.462681 0.000000 23 H 4.109277 4.704983 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.071444 -0.805706 -0.265897 2 8 0 -4.472509 -0.815905 -0.416586 3 6 0 -4.961623 0.411801 0.072275 4 6 0 -3.798228 1.220644 0.556025 5 6 0 -2.677513 0.496350 0.359961 6 1 0 -3.930783 2.216059 0.981389 7 1 0 -1.637197 0.732111 0.585722 8 8 0 -6.164154 0.587853 0.020617 9 8 0 -2.466567 -1.795801 -0.631696 10 6 0 4.204296 -0.770764 1.113571 11 6 0 3.244336 0.291510 0.732167 12 6 0 3.691598 1.219767 -0.387212 13 6 0 4.980247 0.879224 -1.034625 14 6 0 5.763691 -0.132911 -0.630686 15 6 0 5.372153 -0.970697 0.483635 16 1 0 2.894403 1.245663 -1.180787 17 1 0 2.276070 -0.200510 0.437273 18 1 0 3.018900 0.905164 1.648184 19 1 0 3.894267 -1.402308 1.960555 20 1 0 5.265987 1.522792 -1.881096 21 1 0 6.717978 -0.362690 -1.127262 22 1 0 6.066147 -1.768573 0.786741 23 1 0 3.774992 2.267808 0.015310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1092381 0.1448951 0.1411610 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 381.3303740949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.024957 0.003381 -0.000168 Ang= 2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936443360924E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 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 -0.000771721 0.001405692 0.000928611 2 8 0.000367151 -0.000741162 0.000148544 3 6 0.000118792 -0.000113503 -0.000082506 4 6 -0.000056488 0.000223468 0.000004829 5 6 0.000256166 -0.000247669 -0.000528469 6 1 -0.000020212 0.000058417 0.000096374 7 1 0.000173433 -0.000146388 -0.000046120 8 8 -0.000070027 0.000008882 -0.000036356 9 8 -0.000048300 -0.000453754 -0.000502508 10 6 -0.000151238 0.000221409 -0.000026480 11 6 -0.000262328 0.000198394 -0.000219474 12 6 0.000116900 0.000165073 -0.000273178 13 6 0.000089974 -0.000151522 0.000363369 14 6 -0.000161530 -0.000203243 -0.000049077 15 6 0.000160579 -0.000017999 -0.000038952 16 1 0.000056212 0.000032925 -0.000031686 17 1 0.000227554 -0.000229483 0.000451368 18 1 0.000114426 0.000041148 -0.000128201 19 1 -0.000040714 -0.000092455 0.000058464 20 1 -0.000035965 0.000045803 -0.000045798 21 1 0.000021909 0.000096897 -0.000055960 22 1 -0.000012975 -0.000073084 0.000037486 23 1 -0.000071599 -0.000027846 -0.000024281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405692 RMS 0.000298843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324532 RMS 0.000118001 Search for a saddle point. Step number 100 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 76 79 83 85 96 98 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 --- 0.00004 0.00027 0.00533 0.00700 0.01045 Eigenvalues --- 0.01318 0.01580 0.02178 0.02757 0.02987 Eigenvalues --- 0.03115 0.03554 0.03924 0.04137 0.04286 Eigenvalues --- 0.05491 0.06353 0.06907 0.07819 0.08110 Eigenvalues --- 0.09630 0.10263 0.11165 0.11523 0.11784 Eigenvalues --- 0.12341 0.12475 0.13234 0.15524 0.16067 Eigenvalues --- 0.18285 0.18574 0.21547 0.22025 0.25082 Eigenvalues --- 0.29410 0.30145 0.31895 0.32393 0.33511 Eigenvalues --- 0.34737 0.35160 0.35690 0.35972 0.36552 Eigenvalues --- 0.36995 0.37366 0.38702 0.41784 0.44072 Eigenvalues --- 0.44889 0.47022 0.51640 0.54223 0.59381 Eigenvalues --- 0.72224 0.76121 0.79272 0.92917 1.18641 Eigenvalues --- 1.36329 3.38970 6.09958 Eigenvectors required to have negative eigenvalues: D10 D42 D44 D43 D3 1 0.47369 -0.37802 -0.37511 -0.37230 -0.37048 R4 A5 A6 A3 D12 1 0.31527 0.14798 -0.14468 0.14353 0.10568 RFO step: Lambda0=4.064579064D-05 Lambda=-1.90373218D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.05121136 RMS(Int)= 0.05071952 Iteration 2 RMS(Cart)= 0.05653711 RMS(Int)= 0.03443417 Iteration 3 RMS(Cart)= 0.04219114 RMS(Int)= 0.02046441 Iteration 4 RMS(Cart)= 0.04394138 RMS(Int)= 0.00664984 Iteration 5 RMS(Cart)= 0.02268339 RMS(Int)= 0.00322704 Iteration 6 RMS(Cart)= 0.00029347 RMS(Int)= 0.00312978 Iteration 7 RMS(Cart)= 0.00007683 RMS(Int)= 0.00312974 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00312974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66297 -0.00009 0.00000 -0.00056 0.00045 2.66342 R2 2.82969 0.00011 0.00000 -0.00035 0.00088 2.83057 R3 2.29893 -0.00028 0.00000 -0.00004 -0.00004 2.29890 R4 10.25629 0.00005 0.00000 0.22382 0.22382 10.48011 R5 2.66276 0.00017 0.00000 0.00024 -0.00029 2.66247 R6 2.82937 0.00017 0.00000 0.00039 -0.00099 2.82838 R7 2.29875 0.00007 0.00000 -0.00006 -0.00006 2.29870 R8 2.54871 -0.00004 0.00000 -0.00020 -0.00054 2.54818 R9 2.06089 -0.00004 0.00000 -0.00004 -0.00004 2.06085 R10 2.06042 0.00006 0.00000 0.00016 0.00016 2.06058 R11 2.80000 0.00000 0.00000 -0.00046 -0.00047 2.79953 R12 2.53582 0.00012 0.00000 0.00000 0.00001 2.53583 R13 2.08071 0.00002 0.00000 0.00007 0.00007 2.08078 R14 2.87506 0.00013 0.00000 -0.00003 -0.00005 2.87501 R15 2.12675 0.00014 0.00000 -0.00055 -0.00055 2.12620 R16 2.12666 0.00003 0.00000 0.00079 0.00079 2.12744 R17 2.80019 0.00004 0.00000 -0.00042 -0.00043 2.79976 R18 2.12622 -0.00004 0.00000 0.00034 0.00034 2.12656 R19 2.12740 0.00001 0.00000 0.00015 0.00015 2.12756 R20 2.53630 -0.00016 0.00000 0.00007 0.00008 2.53638 R21 2.08071 -0.00001 0.00000 0.00006 0.00006 2.08077 R22 2.73645 -0.00002 0.00000 0.00012 0.00015 2.73660 R23 2.07874 -0.00001 0.00000 0.00002 0.00002 2.07876 R24 2.07879 0.00000 0.00000 -0.00003 -0.00003 2.07876 A1 1.88867 0.00023 0.00000 0.00069 -0.00300 1.88567 A2 2.04463 -0.00029 0.00000 -0.00268 0.00213 2.04677 A3 3.03447 0.00018 0.00000 0.10265 0.09599 3.13046 A4 2.34978 0.00007 0.00000 0.00191 0.00053 2.35031 A5 1.14800 -0.00006 0.00000 0.10578 0.09805 1.24604 A6 1.20233 0.00011 0.00000 -0.10342 -0.09748 1.10485 A7 1.87728 -0.00021 0.00000 -0.00051 0.00189 1.87918 A8 1.88921 0.00010 0.00000 0.00008 -0.00050 1.88872 A9 2.04262 -0.00001 0.00000 -0.00042 -0.00013 2.04250 A10 2.35135 -0.00009 0.00000 0.00034 0.00062 2.35197 A11 1.88450 -0.00003 0.00000 -0.00010 -0.00051 1.88399 A12 2.12311 0.00004 0.00000 -0.00023 -0.00005 2.12306 A13 2.27557 0.00000 0.00000 0.00032 0.00054 2.27611 A14 1.88506 -0.00008 0.00000 -0.00024 0.00181 1.88688 A15 2.12418 -0.00005 0.00000 0.00062 -0.00038 2.12381 A16 2.27393 0.00014 0.00000 -0.00038 -0.00144 2.27250 A17 2.15296 -0.00009 0.00000 0.00051 0.00045 2.15341 A18 2.01175 0.00004 0.00000 0.00028 0.00030 2.01205 A19 2.11847 0.00005 0.00000 -0.00077 -0.00075 2.11772 A20 2.02233 0.00008 0.00000 -0.00008 -0.00017 2.02216 A21 1.88749 -0.00029 0.00000 0.00431 0.00433 1.89182 A22 1.88724 0.00006 0.00000 -0.00172 -0.00169 1.88555 A23 1.90379 0.00013 0.00000 0.00184 0.00187 1.90566 A24 1.90188 -0.00013 0.00000 -0.00065 -0.00063 1.90125 A25 1.85389 0.00016 0.00000 -0.00412 -0.00413 1.84976 A26 2.02294 -0.00012 0.00000 0.00141 0.00132 2.02426 A27 1.90147 0.00010 0.00000 0.00003 0.00006 1.90153 A28 1.90361 -0.00001 0.00000 -0.00125 -0.00123 1.90238 A29 1.88947 -0.00007 0.00000 0.00079 0.00082 1.89028 A30 1.88152 0.00015 0.00000 -0.00076 -0.00073 1.88078 A31 1.85797 -0.00005 0.00000 -0.00034 -0.00036 1.85761 A32 2.15250 0.00007 0.00000 0.00012 0.00007 2.15257 A33 2.01224 -0.00009 0.00000 -0.00051 -0.00049 2.01175 A34 2.11843 0.00002 0.00000 0.00041 0.00043 2.11886 A35 2.10606 0.00006 0.00000 -0.00041 -0.00043 2.10563 A36 2.12710 -0.00004 0.00000 0.00029 0.00029 2.12739 A37 2.05002 -0.00002 0.00000 0.00011 0.00012 2.05014 A38 2.10640 -0.00001 0.00000 0.00045 0.00043 2.10683 A39 2.12677 0.00001 0.00000 -0.00039 -0.00038 2.12639 A40 2.05001 0.00000 0.00000 -0.00005 -0.00005 2.04997 A41 2.76627 -0.00007 0.00000 0.05670 0.05670 2.82297 D1 0.00779 -0.00019 0.00000 0.00855 0.01587 0.02365 D2 3.13613 0.00023 0.00000 0.00351 0.00207 3.13820 D3 -0.19117 -0.00005 0.00000 -0.26470 -0.26319 -0.45436 D4 -0.00875 0.00026 0.00000 -0.00780 -0.01638 -0.02512 D5 3.13044 0.00020 0.00000 -0.00874 -0.01781 3.11263 D6 -3.13378 -0.00027 0.00000 -0.00144 0.00086 -3.13292 D7 0.00542 -0.00032 0.00000 -0.00238 -0.00058 0.00484 D8 3.10967 0.00031 0.00000 -0.01598 0.00140 3.11107 D9 -0.03432 0.00025 0.00000 -0.01692 -0.00004 -0.03436 D10 0.19192 0.00005 0.00000 0.33812 0.34011 0.53203 D11 -0.01543 0.00021 0.00000 0.06307 0.06775 0.05232 D12 -3.12671 -0.00024 0.00000 0.07531 0.06864 -3.05807 D13 -0.00426 0.00006 0.00000 -0.00631 -0.01002 -0.01428 D14 3.13857 0.00009 0.00000 -0.00546 -0.00804 3.13053 D15 -0.00127 0.00010 0.00000 0.00143 -0.00030 -0.00157 D16 -3.14133 0.00001 0.00000 0.00332 0.00587 -3.13546 D17 3.13878 0.00007 0.00000 0.00037 -0.00279 3.13598 D18 -0.00129 -0.00002 0.00000 0.00226 0.00338 0.00209 D19 0.00594 -0.00021 0.00000 0.00377 0.00992 0.01586 D20 -3.13298 -0.00015 0.00000 0.00481 0.01152 -3.12146 D21 -3.13736 -0.00012 0.00000 0.00166 0.00302 -3.13434 D22 0.00691 -0.00005 0.00000 0.00270 0.00462 0.01153 D23 -0.05913 -0.00006 0.00000 0.02166 0.02165 -0.03748 D24 2.08356 -0.00006 0.00000 0.02742 0.02742 2.11097 D25 -2.19911 0.00001 0.00000 0.02392 0.02392 -2.17519 D26 3.08616 0.00002 0.00000 0.01620 0.01619 3.10235 D27 -1.05434 0.00003 0.00000 0.02196 0.02196 -1.03238 D28 0.94618 0.00009 0.00000 0.01846 0.01846 0.96464 D29 0.00150 0.00004 0.00000 -0.00507 -0.00507 -0.00357 D30 -3.13985 0.00007 0.00000 -0.00781 -0.00781 3.13553 D31 3.13918 -0.00005 0.00000 0.00071 0.00071 3.13989 D32 -0.00217 -0.00002 0.00000 -0.00202 -0.00203 -0.00420 D33 0.08608 0.00004 0.00000 -0.02747 -0.02747 0.05861 D34 2.22137 -0.00007 0.00000 -0.02539 -0.02540 2.19597 D35 -2.04041 -0.00007 0.00000 -0.02647 -0.02646 -2.06687 D36 -2.04799 0.00026 0.00000 -0.03456 -0.03456 -2.08255 D37 0.08730 0.00015 0.00000 -0.03249 -0.03249 0.05480 D38 2.10870 0.00015 0.00000 -0.03357 -0.03356 2.07515 D39 2.21832 0.00007 0.00000 -0.03031 -0.03032 2.18801 D40 -1.92957 -0.00003 0.00000 -0.02823 -0.02825 -1.95782 D41 0.09183 -0.00004 0.00000 -0.02931 -0.02931 0.06252 D42 2.61990 0.00000 0.00000 -0.26820 -0.26818 2.35172 D43 -1.44996 0.00000 0.00000 -0.26416 -0.26418 -1.71414 D44 0.59752 0.00000 0.00000 -0.26620 -0.26620 0.33132 D45 -0.06481 0.00000 0.00000 0.01979 0.01979 -0.04502 D46 3.08269 0.00002 0.00000 0.01577 0.01577 3.09846 D47 -2.20643 0.00001 0.00000 0.01813 0.01814 -2.18829 D48 0.94107 0.00003 0.00000 0.01411 0.01412 0.95518 D49 2.07339 0.00002 0.00000 0.01852 0.01852 2.09191 D50 -1.06230 0.00004 0.00000 0.01450 0.01450 -1.04780 D51 0.00742 -0.00002 0.00000 -0.00316 -0.00316 0.00427 D52 -3.13822 0.00004 0.00000 -0.00657 -0.00657 3.13840 D53 -3.14042 -0.00003 0.00000 0.00109 0.00110 -3.13932 D54 -0.00288 0.00003 0.00000 -0.00232 -0.00231 -0.00519 D55 0.02731 0.00000 0.00000 -0.00515 -0.00515 0.02216 D56 -3.11452 -0.00002 0.00000 -0.00252 -0.00253 -3.11704 D57 -3.11041 -0.00006 0.00000 -0.00188 -0.00188 -3.11229 D58 0.03095 -0.00008 0.00000 0.00074 0.00074 0.03169 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.914508 0.001800 NO RMS Displacement 0.215264 0.001200 NO Predicted change in Energy= 7.398770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.658713 -1.877566 0.191994 2 8 0 -5.903509 -2.536283 0.136873 3 6 0 -6.677576 -1.905313 -0.856979 4 6 0 -5.873123 -0.782883 -1.434184 5 6 0 -4.681699 -0.758300 -0.803166 6 1 0 -6.268956 -0.141699 -2.222541 7 1 0 -3.833936 -0.083607 -0.925977 8 8 0 -7.791599 -2.351381 -1.056095 9 8 0 -3.848467 -2.283940 1.003346 10 6 0 1.650968 1.880270 1.436592 11 6 0 1.058230 1.467264 0.143235 12 6 0 2.023385 0.864976 -0.866894 13 6 0 3.421237 0.693753 -0.406739 14 6 0 3.852827 1.084992 0.802454 15 6 0 2.945465 1.706576 1.744499 16 1 0 1.632753 -0.139101 -1.191845 17 1 0 0.232550 0.731437 0.349964 18 1 0 0.563073 2.367707 -0.316586 19 1 0 0.951757 2.350176 2.145619 20 1 0 4.099744 0.218024 -1.131807 21 1 0 4.896200 0.943458 1.120910 22 1 0 3.360135 2.028291 2.711259 23 1 0 2.041792 1.512738 -1.787553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409420 0.000000 3 C 2.275285 1.408916 0.000000 4 C 2.305987 2.354476 1.496716 0.000000 5 C 1.497874 2.353235 2.302620 1.348436 0.000000 6 H 3.381730 3.381482 2.267612 1.090554 2.216801 7 H 2.269010 3.380592 3.377819 2.214847 1.090411 8 O 3.405467 2.241037 1.216417 2.506728 3.503335 9 O 1.216524 2.244471 3.407055 3.506274 2.507057 10 C 7.448653 8.846770 9.431636 8.482081 7.216734 11 C 6.623722 8.030831 8.498082 7.456211 6.228611 12 C 7.300220 8.683995 9.131338 8.086538 6.899075 13 C 8.500338 9.883296 10.437619 9.466849 8.241552 14 C 9.033035 10.427978 11.071812 10.153109 8.877718 15 C 8.548676 9.944378 10.602658 9.698914 8.410698 16 H 6.672317 8.019178 8.502542 7.537331 6.356633 17 H 5.545836 6.955186 7.493931 6.538776 5.262971 18 H 6.748929 8.128433 8.424828 7.252576 6.125056 19 H 7.291627 8.654895 9.237505 8.319257 7.077696 20 H 9.102445 10.452790 10.987935 10.027528 8.841660 21 H 10.005869 11.389058 12.082212 11.202102 9.916360 22 H 9.268459 10.643209 11.356109 10.504307 9.208005 23 H 7.765921 9.122817 9.411505 8.248674 7.164633 6 7 8 9 10 6 H 0.000000 7 H 2.759307 0.000000 8 O 2.926043 4.563204 0.000000 9 O 4.566652 2.926426 4.449060 0.000000 10 C 8.955603 6.286710 10.643423 6.911740 0.000000 11 C 7.865960 5.242300 9.712874 6.235944 1.481447 12 C 8.462511 5.933929 10.330279 6.920413 2.544713 13 C 9.894188 7.315151 11.637104 7.981453 2.817720 14 C 10.635124 7.964887 12.282326 8.408329 2.425444 15 C 10.200936 7.503098 11.815028 7.913978 1.341901 16 H 7.968648 5.473432 9.681478 6.281956 3.314646 17 H 7.046256 4.339197 8.710208 5.116063 2.124263 18 H 7.523723 5.070896 9.623784 6.545359 2.120081 19 H 8.799373 6.185536 10.430814 6.769193 1.101102 20 H 10.432116 7.942079 12.166002 8.601904 3.918704 21 H 11.705424 9.025513 13.288174 9.321970 3.392463 22 H 11.034973 8.333322 12.559286 8.571829 2.137273 23 H 8.484982 6.149374 10.590657 7.543145 3.268476 11 12 13 14 15 11 C 0.000000 12 C 1.521392 0.000000 13 C 2.546486 1.481570 0.000000 14 C 2.896631 2.486360 1.342194 0.000000 15 C 2.486558 2.894459 2.424870 1.448144 0.000000 16 H 2.166316 1.125326 2.123373 3.225579 3.708349 17 H 1.125134 2.169255 3.277461 3.665536 3.202426 18 H 1.125795 2.166460 3.313511 3.704064 3.218844 19 H 2.190984 3.525541 3.918750 3.438167 2.133071 20 H 3.526632 2.190889 1.101096 2.134003 3.438209 21 H 3.995026 3.494365 2.138126 1.100034 2.185539 22 H 3.494032 3.992916 3.392144 2.185428 1.100035 23 H 2.167350 1.125854 2.116661 3.189193 3.650971 16 17 18 19 20 16 H 0.000000 17 H 2.257340 0.000000 18 H 2.862583 1.797475 0.000000 19 H 4.218877 2.522291 2.492756 0.000000 20 H 2.493428 4.173060 4.218266 5.019703 0.000000 21 H 4.143773 4.731696 4.782350 4.311325 2.497064 22 H 4.787030 4.127873 4.136013 2.494763 4.311988 23 H 1.802985 2.907365 2.254180 4.166452 2.518224 21 22 23 21 H 0.000000 22 H 2.462838 0.000000 23 H 4.114716 4.716262 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.110051 -0.690483 -0.273762 2 8 0 -4.501256 -0.855597 -0.427871 3 6 0 -5.127300 0.304171 0.070177 4 6 0 -4.064772 1.228360 0.577197 5 6 0 -2.870182 0.633017 0.385358 6 1 0 -4.310178 2.195125 1.018158 7 1 0 -1.865269 0.974651 0.635224 8 8 0 -6.341395 0.346838 0.008345 9 8 0 -2.395761 -1.601215 -0.648309 10 6 0 4.192421 -0.611691 1.192573 11 6 0 3.351890 0.462296 0.614002 12 6 0 3.937271 1.188263 -0.588052 13 6 0 5.239777 0.682466 -1.080695 14 6 0 5.912687 -0.318547 -0.491924 15 6 0 5.380041 -0.974596 0.684090 16 1 0 3.198335 1.146331 -1.435740 17 1 0 2.356731 0.020452 0.330523 18 1 0 3.138013 1.212794 1.425436 19 1 0 3.776988 -1.104567 2.085275 20 1 0 5.632061 1.188558 -1.976461 21 1 0 6.877433 -0.677442 -0.879910 22 1 0 5.986127 -1.772541 1.137985 23 1 0 4.066359 2.276895 -0.331604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2227178 0.1370797 0.1346635 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 379.4306463733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.039984 0.003192 -0.000187 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.935899669291E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9979 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 -0.002234561 0.003107245 0.001898178 2 8 0.000990942 -0.001946477 0.000119743 3 6 0.000226254 -0.000299765 -0.000087409 4 6 -0.000403915 0.000600075 0.000332897 5 6 0.001439306 -0.000438473 -0.001024754 6 1 0.000034993 0.000089673 0.000076949 7 1 0.000292739 -0.000296557 -0.000214897 8 8 -0.000158554 -0.000019108 -0.000008470 9 8 -0.000233686 -0.000796941 -0.001110491 10 6 -0.000170496 0.000264541 0.000042632 11 6 -0.000387443 0.000594276 -0.000522790 12 6 -0.000124809 0.000276990 -0.000538496 13 6 0.000068420 -0.000369778 0.000575177 14 6 -0.000291672 -0.000389429 0.000023362 15 6 0.000289156 0.000121439 -0.000117504 16 1 0.000216364 0.000044805 0.000068812 17 1 0.000408969 -0.000525421 0.000644369 18 1 0.000265702 0.000127550 -0.000083131 19 1 -0.000074734 -0.000160143 0.000044736 20 1 0.000000702 0.000073766 -0.000014085 21 1 0.000023642 0.000256813 -0.000129429 22 1 -0.000023416 -0.000224697 0.000102515 23 1 -0.000153903 -0.000090384 -0.000077915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107245 RMS 0.000687629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901934 RMS 0.000273680 Search for a saddle point. Step number 101 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 79 81 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00002 0.00023 0.00530 0.00690 0.01018 Eigenvalues --- 0.01309 0.01519 0.02168 0.02714 0.02962 Eigenvalues --- 0.03125 0.03549 0.03938 0.04135 0.04309 Eigenvalues --- 0.05465 0.06363 0.06943 0.07572 0.08050 Eigenvalues --- 0.09629 0.10013 0.11112 0.11483 0.11723 Eigenvalues --- 0.12090 0.12475 0.13208 0.15506 0.16053 Eigenvalues --- 0.18138 0.18400 0.21401 0.21819 0.23821 Eigenvalues --- 0.28857 0.30133 0.31487 0.32161 0.33311 Eigenvalues --- 0.34568 0.35106 0.35682 0.35949 0.36537 Eigenvalues --- 0.36993 0.37357 0.38672 0.41553 0.43983 Eigenvalues --- 0.44851 0.46954 0.51619 0.54214 0.58616 Eigenvalues --- 0.71761 0.76115 0.79253 0.92055 1.18598 Eigenvalues --- 1.35118 3.22070 6.06811 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D11 1 0.45110 0.43679 0.43573 -0.34738 0.12902 D38 D37 D41 D36 A41 1 0.12770 0.12500 0.12261 0.12178 0.12126 RFO step: Lambda0=1.285704006D-05 Lambda=-1.33355974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16262316 RMS(Int)= 0.01576905 Iteration 2 RMS(Cart)= 0.07156606 RMS(Int)= 0.00149589 Iteration 3 RMS(Cart)= 0.00243034 RMS(Int)= 0.00009360 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00009358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66342 -0.00024 0.00000 -0.00192 -0.00195 2.66146 R2 2.83057 -0.00005 0.00000 -0.00059 -0.00062 2.82995 R3 2.29890 -0.00063 0.00000 -0.00081 -0.00081 2.29809 R4 10.48011 0.00004 0.00000 -0.22630 -0.22630 10.25381 R5 2.66247 0.00021 0.00000 0.00007 0.00008 2.66255 R6 2.82838 0.00056 0.00000 0.00257 0.00261 2.83100 R7 2.29870 0.00015 0.00000 0.00009 0.00009 2.29879 R8 2.54818 0.00015 0.00000 0.00043 0.00044 2.54862 R9 2.06085 -0.00002 0.00000 -0.00012 -0.00012 2.06072 R10 2.06058 0.00007 0.00000 0.00025 0.00025 2.06083 R11 2.79953 0.00003 0.00000 0.00004 -0.00001 2.79952 R12 2.53583 0.00011 0.00000 0.00028 0.00035 2.53617 R13 2.08078 0.00001 0.00000 0.00012 0.00012 2.08090 R14 2.87501 0.00011 0.00000 0.00156 0.00144 2.87645 R15 2.12620 0.00019 0.00000 -0.00182 -0.00182 2.12438 R16 2.12744 0.00002 0.00000 -0.00124 -0.00124 2.12621 R17 2.79976 0.00015 0.00000 0.00031 0.00025 2.80001 R18 2.12656 -0.00013 0.00000 -0.00068 -0.00068 2.12588 R19 2.12756 0.00001 0.00000 0.00029 0.00029 2.12785 R20 2.53638 -0.00020 0.00000 0.00005 0.00010 2.53648 R21 2.08077 -0.00002 0.00000 -0.00013 -0.00013 2.08064 R22 2.73660 -0.00013 0.00000 -0.00042 -0.00030 2.73630 R23 2.07876 -0.00005 0.00000 0.00002 0.00002 2.07878 R24 2.07876 0.00002 0.00000 0.00003 0.00003 2.07879 A1 1.88567 0.00090 0.00000 0.00556 0.00547 1.89115 A2 2.04677 -0.00068 0.00000 -0.00478 -0.00482 2.04195 A3 3.13046 0.00027 0.00000 0.00197 0.00191 3.13237 A4 2.35031 -0.00019 0.00000 -0.00029 -0.00031 2.35001 A5 1.24604 -0.00067 0.00000 -0.00431 -0.00416 1.24188 A6 1.10485 0.00043 0.00000 0.00341 0.00340 1.10825 A7 1.87918 -0.00062 0.00000 -0.00354 -0.00370 1.87548 A8 1.88872 0.00022 0.00000 0.00163 0.00159 1.89031 A9 2.04250 -0.00009 0.00000 -0.00127 -0.00126 2.04124 A10 2.35197 -0.00013 0.00000 -0.00034 -0.00033 2.35164 A11 1.88399 0.00000 0.00000 0.00005 -0.00001 1.88397 A12 2.12306 0.00008 0.00000 -0.00126 -0.00127 2.12178 A13 2.27611 -0.00008 0.00000 0.00132 0.00131 2.27742 A14 1.88688 -0.00048 0.00000 -0.00293 -0.00302 1.88385 A15 2.12381 0.00009 0.00000 -0.00034 -0.00030 2.12351 A16 2.27250 0.00039 0.00000 0.00328 0.00333 2.27582 A17 2.15341 -0.00012 0.00000 -0.00016 -0.00042 2.15299 A18 2.01205 0.00002 0.00000 0.00057 0.00070 2.01275 A19 2.11772 0.00011 0.00000 -0.00040 -0.00028 2.11745 A20 2.02216 0.00024 0.00000 -0.00180 -0.00221 2.01996 A21 1.89182 -0.00043 0.00000 -0.00116 -0.00106 1.89075 A22 1.88555 0.00002 0.00000 0.00515 0.00526 1.89081 A23 1.90566 -0.00001 0.00000 -0.00769 -0.00759 1.89807 A24 1.90125 -0.00014 0.00000 0.00150 0.00162 1.90287 A25 1.84976 0.00035 0.00000 0.00475 0.00469 1.85445 A26 2.02426 -0.00031 0.00000 -0.00037 -0.00088 2.02338 A27 1.90153 0.00022 0.00000 -0.00004 0.00010 1.90163 A28 1.90238 0.00002 0.00000 0.00020 0.00034 1.90272 A29 1.89028 -0.00015 0.00000 0.00067 0.00084 1.89112 A30 1.88078 0.00030 0.00000 -0.00197 -0.00182 1.87897 A31 1.85761 -0.00007 0.00000 0.00170 0.00164 1.85925 A32 2.15257 0.00012 0.00000 -0.00108 -0.00138 2.15119 A33 2.01175 -0.00007 0.00000 0.00018 0.00033 2.01208 A34 2.11886 -0.00006 0.00000 0.00088 0.00103 2.11989 A35 2.10563 0.00014 0.00000 0.00005 -0.00006 2.10557 A36 2.12739 -0.00008 0.00000 -0.00013 -0.00008 2.12731 A37 2.05014 -0.00006 0.00000 0.00006 0.00012 2.05026 A38 2.10683 -0.00007 0.00000 0.00018 0.00009 2.10691 A39 2.12639 0.00006 0.00000 -0.00089 -0.00085 2.12554 A40 2.04997 0.00001 0.00000 0.00072 0.00076 2.05073 A41 2.82297 -0.00011 0.00000 0.03832 0.03832 2.86129 D1 0.02365 -0.00050 0.00000 -0.02804 -0.02810 -0.00444 D2 3.13820 0.00042 0.00000 -0.01291 -0.01291 3.12529 D3 -0.45436 -0.00003 0.00000 0.07135 0.07133 -0.38303 D4 -0.02512 0.00065 0.00000 0.02599 0.02608 0.00095 D5 3.11263 0.00047 0.00000 0.02824 0.02833 3.14097 D6 -3.13292 -0.00050 0.00000 0.00715 0.00713 -3.12579 D7 0.00484 -0.00068 0.00000 0.00940 0.00939 0.01422 D8 3.11107 0.00079 0.00000 0.02798 0.02788 3.13894 D9 -0.03436 0.00060 0.00000 0.03023 0.03013 -0.00423 D10 0.53203 0.00000 0.00000 -0.06119 -0.06122 0.47081 D11 0.05232 0.00051 0.00000 0.03880 0.03877 0.09108 D12 -3.05807 -0.00051 0.00000 0.02218 0.02223 -3.03584 D13 -0.01428 0.00020 0.00000 0.02039 0.02036 0.00608 D14 3.13053 0.00023 0.00000 0.01538 0.01537 -3.13728 D15 -0.00157 0.00022 0.00000 -0.00403 -0.00402 -0.00559 D16 -3.13546 -0.00004 0.00000 -0.01608 -0.01606 3.13166 D17 3.13598 0.00019 0.00000 0.00225 0.00224 3.13822 D18 0.00209 -0.00007 0.00000 -0.00980 -0.00980 -0.00771 D19 0.01586 -0.00053 0.00000 -0.01311 -0.01311 0.00275 D20 -3.12146 -0.00032 0.00000 -0.01560 -0.01562 -3.13708 D21 -3.13434 -0.00023 0.00000 0.00034 0.00036 -3.13398 D22 0.01153 -0.00003 0.00000 -0.00215 -0.00215 0.00937 D23 -0.03748 -0.00002 0.00000 -0.03990 -0.03990 -0.07737 D24 2.11097 -0.00021 0.00000 -0.05226 -0.05228 2.05870 D25 -2.17519 -0.00001 0.00000 -0.04465 -0.04461 -2.21980 D26 3.10235 0.00011 0.00000 -0.03750 -0.03749 3.06486 D27 -1.03238 -0.00008 0.00000 -0.04986 -0.04988 -1.08226 D28 0.96464 0.00012 0.00000 -0.04224 -0.04220 0.92243 D29 -0.00357 0.00000 0.00000 -0.00076 -0.00074 -0.00431 D30 3.13553 0.00013 0.00000 0.00214 0.00215 3.13768 D31 3.13989 -0.00014 0.00000 -0.00330 -0.00328 3.13661 D32 -0.00420 -0.00002 0.00000 -0.00040 -0.00039 -0.00459 D33 0.05861 0.00002 0.00000 0.06243 0.06244 0.12105 D34 2.19597 -0.00022 0.00000 0.06302 0.06299 2.25896 D35 -2.06687 -0.00017 0.00000 0.06513 0.06518 -2.00169 D36 -2.08255 0.00043 0.00000 0.07141 0.07142 -2.01113 D37 0.05480 0.00019 0.00000 0.07201 0.07198 0.12678 D38 2.07515 0.00023 0.00000 0.07412 0.07417 2.14931 D39 2.18801 0.00010 0.00000 0.06912 0.06908 2.25709 D40 -1.95782 -0.00014 0.00000 0.06971 0.06964 -1.88818 D41 0.06252 -0.00009 0.00000 0.07182 0.07183 0.13436 D42 2.35172 0.00000 0.00000 0.29069 0.29085 2.64257 D43 -1.71414 -0.00001 0.00000 0.28241 0.28226 -1.43188 D44 0.33132 0.00000 0.00000 0.28287 0.28286 0.61419 D45 -0.04502 -0.00002 0.00000 -0.05132 -0.05132 -0.09634 D46 3.09846 0.00003 0.00000 -0.04614 -0.04614 3.05232 D47 -2.18829 0.00003 0.00000 -0.05154 -0.05149 -2.23978 D48 0.95518 0.00007 0.00000 -0.04635 -0.04631 0.90887 D49 2.09191 0.00003 0.00000 -0.05285 -0.05290 2.03901 D50 -1.04780 0.00008 0.00000 -0.04767 -0.04772 -1.09552 D51 0.00427 0.00001 0.00000 0.01109 0.01108 0.01534 D52 3.13840 0.00012 0.00000 0.00766 0.00766 -3.13713 D53 -3.13932 -0.00004 0.00000 0.00559 0.00558 -3.13374 D54 -0.00519 0.00007 0.00000 0.00217 0.00217 -0.00302 D55 0.02216 0.00000 0.00000 0.01725 0.01725 0.03942 D56 -3.11704 -0.00012 0.00000 0.01447 0.01449 -3.10256 D57 -3.11229 -0.00010 0.00000 0.02053 0.02052 -3.09177 D58 0.03169 -0.00022 0.00000 0.01775 0.01776 0.04945 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.669224 0.001800 NO RMS Displacement 0.230462 0.001200 NO Predicted change in Energy=-6.043428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.617155 -1.698648 0.328650 2 8 0 -5.849753 -2.378338 0.280975 3 6 0 -6.524645 -1.948912 -0.878888 4 6 0 -5.655752 -0.956038 -1.588484 5 6 0 -4.524247 -0.805900 -0.870105 6 1 0 -5.967751 -0.489972 -2.523686 7 1 0 -3.652223 -0.175792 -1.048500 8 8 0 -7.622217 -2.429890 -1.088137 9 8 0 -3.895759 -1.929803 1.279989 10 6 0 1.695796 1.905564 1.509566 11 6 0 0.989668 1.615772 0.239889 12 6 0 1.838063 0.996453 -0.861756 13 6 0 3.217496 0.613704 -0.479514 14 6 0 3.751098 0.886861 0.721436 15 6 0 2.975917 1.571368 1.734950 16 1 0 1.313658 0.083039 -1.257014 17 1 0 0.128934 0.927942 0.463024 18 1 0 0.537242 2.573327 -0.140032 19 1 0 1.095758 2.422054 2.274916 20 1 0 3.792152 0.087476 -1.257405 21 1 0 4.779878 0.595591 0.980026 22 1 0 3.476125 1.802591 2.687021 23 1 0 1.910254 1.721135 -1.720544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408386 0.000000 3 C 2.271409 1.408959 0.000000 4 C 2.303379 2.357000 1.498098 0.000000 5 C 1.497546 2.356801 2.303941 1.348671 0.000000 6 H 3.379472 3.383190 2.268038 1.090488 2.217622 7 H 2.268640 3.383468 3.379871 2.216866 1.090545 8 O 3.401823 2.240257 1.216466 2.507902 3.504611 9 O 1.216096 2.239934 3.401787 3.503417 2.506203 10 C 7.364662 8.763365 9.388149 8.475373 7.190536 11 C 6.513810 7.920372 8.391873 7.356546 6.123712 12 C 7.095806 8.473344 8.866248 7.778022 6.612680 13 C 8.208645 9.578396 10.081459 9.079011 7.880509 14 C 8.767370 10.150462 10.779310 9.860063 8.595334 15 C 8.386025 9.777866 10.463517 9.588467 8.287953 16 H 6.392439 7.729052 8.106219 7.054235 5.917858 17 H 5.426084 6.834422 7.372050 6.420332 5.141550 18 H 6.710979 8.092585 8.418242 7.273762 6.129507 19 H 7.307907 8.675234 9.333936 8.480581 7.203839 20 H 8.741982 10.070411 10.522663 9.511121 8.373208 21 H 9.694949 11.059927 11.735514 10.858507 9.589260 22 H 9.128076 10.499582 11.260767 10.453763 9.135826 23 H 7.648607 9.001638 9.237162 8.026777 6.965053 6 7 8 9 10 6 H 0.000000 7 H 2.763431 0.000000 8 O 2.925977 4.565455 0.000000 9 O 4.564450 2.925359 4.443489 0.000000 10 C 8.985303 6.283077 10.600452 6.784411 0.000000 11 C 7.776708 5.139728 9.607060 6.125382 1.481444 12 C 8.118017 5.617141 10.064193 6.784302 2.543598 13 C 9.474466 6.938306 11.275339 7.756525 2.817962 14 C 10.338400 7.685770 11.984477 8.168231 2.425525 15 C 10.118018 7.398135 11.674773 7.725614 1.342086 16 H 7.412943 4.976992 9.284029 6.133999 3.334905 17 H 6.935451 4.219014 8.588450 5.003228 2.122746 18 H 7.574995 5.092601 9.618101 6.476583 2.123518 19 H 9.022175 6.351159 10.528750 6.696550 1.101166 20 H 9.858631 7.451957 11.689893 8.343366 3.918709 21 H 11.356319 8.706910 12.932239 9.040700 3.392345 22 H 11.026972 8.287428 12.463503 8.381836 2.136954 23 H 8.221740 5.915330 10.416284 7.486143 3.242472 11 12 13 14 15 11 C 0.000000 12 C 1.522153 0.000000 13 C 2.546546 1.481703 0.000000 14 C 2.896324 2.485600 1.342246 0.000000 15 C 2.486436 2.892770 2.424733 1.447987 0.000000 16 H 2.166785 1.124969 2.123844 3.240603 3.732302 17 H 1.124172 2.163529 3.244432 3.631602 3.183882 18 H 1.125140 2.167844 3.337533 3.730303 3.235214 19 H 2.191502 3.524494 3.919028 3.438160 2.133126 20 H 3.525832 2.191173 1.101027 2.134599 3.438366 21 H 3.994278 3.493870 2.138135 1.100044 2.185481 22 H 3.493683 3.990855 3.392239 2.185794 1.100051 23 H 2.168382 1.126008 2.115524 3.169856 3.619186 16 17 18 19 20 16 H 0.000000 17 H 2.252990 0.000000 18 H 2.837605 1.799356 0.000000 19 H 4.241815 2.539699 2.483303 0.000000 20 H 2.478498 4.133452 4.245281 5.019769 0.000000 21 H 4.157131 4.691378 4.813099 4.311084 2.497975 22 H 4.815447 4.112768 4.150095 2.493935 4.312770 23 H 1.803926 2.927496 2.260401 4.137438 2.534734 21 22 23 21 H 0.000000 22 H 2.463829 0.000000 23 H 4.098130 4.678164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.022136 -0.718242 -0.214687 2 8 0 -4.408604 -0.869177 -0.410838 3 6 0 -5.028299 0.321065 0.018662 4 6 0 -3.963487 1.259462 0.498127 5 6 0 -2.772640 0.641268 0.361618 6 1 0 -4.205812 2.254683 0.872264 7 1 0 -1.765913 0.986055 0.600176 8 8 0 -6.240232 0.375228 -0.071202 9 8 0 -2.316178 -1.661745 -0.515210 10 6 0 4.229069 -0.835667 1.067688 11 6 0 3.324419 0.312807 0.828334 12 6 0 3.779816 1.302528 -0.234688 13 6 0 4.983178 0.915202 -1.007568 14 6 0 5.713099 -0.177621 -0.734477 15 6 0 5.337896 -1.064359 0.346996 16 1 0 2.935523 1.476726 -0.957446 17 1 0 2.313917 -0.087034 0.540628 18 1 0 3.181401 0.859491 1.801280 19 1 0 3.931901 -1.506057 1.889172 20 1 0 5.251894 1.594659 -1.831212 21 1 0 6.605529 -0.441790 -1.320889 22 1 0 5.993604 -1.924066 0.549634 23 1 0 3.992580 2.294220 0.254363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1389274 0.1438404 0.1399572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.9824064822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998540 -0.053946 -0.002289 -0.001670 Ang= -6.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936518901959E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9979 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 -0.000262692 0.001346494 0.000458823 2 8 -0.000237449 0.000010080 -0.000221129 3 6 -0.000006716 -0.000350492 -0.000585993 4 6 -0.000292460 -0.000445918 0.000144464 5 6 -0.000069202 -0.000288990 -0.000259646 6 1 -0.000015689 0.000255015 0.000159564 7 1 -0.000051847 -0.000164437 -0.000042861 8 8 -0.000178082 0.000162173 -0.000213761 9 8 0.001063642 -0.000529622 0.000543411 10 6 0.000045140 0.000832768 -0.000026099 11 6 0.000561341 -0.000582222 -0.000932427 12 6 0.000140361 0.000891508 -0.000489676 13 6 0.000002671 -0.000302992 0.000599740 14 6 -0.000251595 -0.000614950 -0.000065474 15 6 -0.000041687 0.000181779 0.000010159 16 1 0.000026397 0.000134726 -0.000013904 17 1 -0.000606431 -0.000474886 0.001158521 18 1 0.000285630 0.000070151 -0.000070650 19 1 -0.000121350 -0.000214925 0.000002146 20 1 0.000097732 0.000206312 -0.000008322 21 1 0.000054475 0.000249507 -0.000106450 22 1 0.000020416 -0.000244951 0.000057986 23 1 -0.000162604 -0.000126128 -0.000098423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346494 RMS 0.000410301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156734 RMS 0.000254348 Search for a saddle point. Step number 102 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00013 0.00036 0.00531 0.00696 0.01016 Eigenvalues --- 0.01309 0.01537 0.02168 0.02718 0.02964 Eigenvalues --- 0.03130 0.03550 0.03932 0.04140 0.04304 Eigenvalues --- 0.05474 0.06362 0.06950 0.07602 0.08061 Eigenvalues --- 0.09636 0.10159 0.11132 0.11510 0.11771 Eigenvalues --- 0.12290 0.12484 0.13243 0.15521 0.16073 Eigenvalues --- 0.18304 0.18560 0.21545 0.21956 0.24393 Eigenvalues --- 0.29041 0.30144 0.31623 0.32193 0.33354 Eigenvalues --- 0.34610 0.35115 0.35685 0.35950 0.36564 Eigenvalues --- 0.36994 0.37363 0.38708 0.41620 0.44048 Eigenvalues --- 0.44925 0.46985 0.51643 0.54234 0.58704 Eigenvalues --- 0.71925 0.76127 0.79259 0.92425 1.18613 Eigenvalues --- 1.35576 3.27199 6.09182 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D10 1 0.44386 0.43099 0.42772 -0.34309 0.16491 D11 A41 D38 D37 D36 1 0.14295 0.13722 0.12544 0.12373 0.12335 RFO step: Lambda0=1.194220381D-05 Lambda=-2.54029427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10558617 RMS(Int)= 0.01217778 Iteration 2 RMS(Cart)= 0.01769264 RMS(Int)= 0.00128399 Iteration 3 RMS(Cart)= 0.00030286 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00005786 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66146 0.00072 0.00000 0.00067 0.00069 2.66215 R2 2.82995 -0.00003 0.00000 0.00002 0.00004 2.82999 R3 2.29809 0.00116 0.00000 0.00051 0.00051 2.29860 R4 10.25381 0.00005 0.00000 0.09416 0.09416 10.34798 R5 2.66255 0.00045 0.00000 0.00016 0.00015 2.66270 R6 2.83100 -0.00038 0.00000 -0.00116 -0.00119 2.82981 R7 2.29879 0.00013 0.00000 -0.00001 -0.00001 2.29877 R8 2.54862 0.00012 0.00000 0.00026 0.00025 2.54887 R9 2.06072 -0.00002 0.00000 0.00013 0.00013 2.06085 R10 2.06083 -0.00013 0.00000 -0.00025 -0.00025 2.06058 R11 2.79952 0.00004 0.00000 0.00030 0.00029 2.79981 R12 2.53617 -0.00006 0.00000 -0.00005 -0.00003 2.53614 R13 2.08090 -0.00003 0.00000 -0.00015 -0.00015 2.08076 R14 2.87645 -0.00008 0.00000 -0.00099 -0.00102 2.87543 R15 2.12438 0.00102 0.00000 0.00156 0.00156 2.12593 R16 2.12621 -0.00003 0.00000 0.00063 0.00063 2.12684 R17 2.80001 0.00020 0.00000 0.00028 0.00027 2.80028 R18 2.12588 -0.00012 0.00000 0.00003 0.00003 2.12592 R19 2.12785 -0.00002 0.00000 -0.00028 -0.00028 2.12757 R20 2.53648 -0.00025 0.00000 -0.00012 -0.00011 2.53637 R21 2.08064 -0.00004 0.00000 0.00008 0.00008 2.08072 R22 2.73630 0.00000 0.00000 -0.00015 -0.00012 2.73618 R23 2.07878 -0.00004 0.00000 -0.00004 -0.00004 2.07874 R24 2.07879 0.00001 0.00000 -0.00002 -0.00002 2.07878 A1 1.89115 -0.00054 0.00000 -0.00166 -0.00173 1.88942 A2 2.04195 0.00041 0.00000 0.00312 0.00320 2.04515 A3 3.13237 -0.00030 0.00000 -0.03561 -0.03562 3.09675 A4 2.35001 0.00013 0.00000 -0.00140 -0.00143 2.34857 A5 1.24188 0.00026 0.00000 -0.03147 -0.03159 1.21029 A6 1.10825 -0.00014 0.00000 0.03018 0.03030 1.13855 A7 1.87548 0.00030 0.00000 0.00143 0.00147 1.87695 A8 1.89031 -0.00029 0.00000 -0.00087 -0.00089 1.88942 A9 2.04124 0.00047 0.00000 0.00092 0.00092 2.04216 A10 2.35164 -0.00018 0.00000 -0.00004 -0.00004 2.35160 A11 1.88397 0.00025 0.00000 0.00047 0.00046 1.88443 A12 2.12178 -0.00001 0.00000 0.00056 0.00056 2.12235 A13 2.27742 -0.00024 0.00000 -0.00103 -0.00102 2.27639 A14 1.88385 0.00028 0.00000 0.00066 0.00069 1.88455 A15 2.12351 -0.00014 0.00000 0.00076 0.00075 2.12426 A16 2.27582 -0.00014 0.00000 -0.00142 -0.00144 2.27438 A17 2.15299 -0.00009 0.00000 0.00015 0.00008 2.15307 A18 2.01275 -0.00005 0.00000 -0.00062 -0.00059 2.01215 A19 2.11745 0.00014 0.00000 0.00048 0.00051 2.11796 A20 2.01996 0.00028 0.00000 0.00202 0.00192 2.02187 A21 1.89075 -0.00072 0.00000 -0.00003 -0.00001 1.89074 A22 1.89081 -0.00005 0.00000 -0.00324 -0.00322 1.88760 A23 1.89807 0.00066 0.00000 0.00402 0.00404 1.90211 A24 1.90287 -0.00034 0.00000 -0.00098 -0.00095 1.90192 A25 1.85445 0.00016 0.00000 -0.00216 -0.00218 1.85227 A26 2.02338 -0.00037 0.00000 -0.00008 -0.00021 2.02317 A27 1.90163 0.00014 0.00000 0.00035 0.00038 1.90201 A28 1.90272 0.00006 0.00000 0.00007 0.00010 1.90283 A29 1.89112 -0.00002 0.00000 -0.00119 -0.00115 1.88998 A30 1.87897 0.00034 0.00000 0.00191 0.00195 1.88092 A31 1.85925 -0.00013 0.00000 -0.00117 -0.00118 1.85807 A32 2.15119 0.00018 0.00000 0.00118 0.00110 2.15229 A33 2.01208 -0.00003 0.00000 -0.00070 -0.00066 2.01142 A34 2.11989 -0.00015 0.00000 -0.00048 -0.00044 2.11945 A35 2.10557 0.00009 0.00000 0.00043 0.00039 2.10596 A36 2.12731 -0.00005 0.00000 -0.00019 -0.00018 2.12713 A37 2.05026 -0.00004 0.00000 -0.00019 -0.00018 2.05008 A38 2.10691 -0.00010 0.00000 -0.00032 -0.00034 2.10657 A39 2.12554 0.00015 0.00000 0.00090 0.00091 2.12645 A40 2.05073 -0.00006 0.00000 -0.00058 -0.00057 2.05017 A41 2.86129 -0.00008 0.00000 -0.04142 -0.04142 2.81987 D1 -0.00444 -0.00007 0.00000 0.00086 0.00097 -0.00348 D2 3.12529 0.00030 0.00000 0.00487 0.00483 3.13012 D3 -0.38303 0.00005 0.00000 0.01682 0.01692 -0.36611 D4 0.00095 0.00018 0.00000 0.00156 0.00143 0.00238 D5 3.14097 0.00014 0.00000 0.00160 0.00145 -3.14077 D6 -3.12579 -0.00028 0.00000 -0.00350 -0.00344 -3.12923 D7 0.01422 -0.00031 0.00000 -0.00346 -0.00341 0.01081 D8 3.13894 0.00007 0.00000 -0.01224 -0.01197 3.12698 D9 -0.00423 0.00003 0.00000 -0.01220 -0.01194 -0.01617 D10 0.47081 0.00005 0.00000 -0.05539 -0.05526 0.41556 D11 0.09108 0.00014 0.00000 -0.04388 -0.04382 0.04726 D12 -3.03584 -0.00014 0.00000 -0.03713 -0.03732 -3.07316 D13 0.00608 -0.00006 0.00000 -0.00275 -0.00280 0.00328 D14 -3.13728 0.00010 0.00000 -0.00211 -0.00215 -3.13944 D15 -0.00559 0.00017 0.00000 0.00381 0.00377 -0.00182 D16 3.13166 0.00015 0.00000 0.00327 0.00330 3.13496 D17 3.13822 -0.00002 0.00000 0.00301 0.00296 3.14118 D18 -0.00771 -0.00004 0.00000 0.00247 0.00249 -0.00522 D19 0.00275 -0.00021 0.00000 -0.00318 -0.00308 -0.00033 D20 -3.13708 -0.00017 0.00000 -0.00322 -0.00311 -3.14019 D21 -3.13398 -0.00019 0.00000 -0.00257 -0.00256 -3.13654 D22 0.00937 -0.00015 0.00000 -0.00262 -0.00259 0.00678 D23 -0.07737 -0.00033 0.00000 0.01793 0.01794 -0.05944 D24 2.05870 0.00018 0.00000 0.02459 0.02459 2.08328 D25 -2.21980 -0.00003 0.00000 0.02035 0.02036 -2.19944 D26 3.06486 -0.00013 0.00000 0.01831 0.01831 3.08317 D27 -1.08226 0.00037 0.00000 0.02497 0.02496 -1.05729 D28 0.92243 0.00016 0.00000 0.02073 0.02074 0.94318 D29 -0.00431 0.00018 0.00000 0.00430 0.00431 0.00000 D30 3.13768 0.00022 0.00000 0.00436 0.00436 -3.14115 D31 3.13661 -0.00003 0.00000 0.00389 0.00391 3.14051 D32 -0.00459 0.00001 0.00000 0.00395 0.00396 -0.00063 D33 0.12105 0.00021 0.00000 -0.03163 -0.03162 0.08943 D34 2.25896 0.00003 0.00000 -0.03298 -0.03299 2.22598 D35 -2.00169 -0.00002 0.00000 -0.03414 -0.03413 -2.03581 D36 -2.01113 0.00044 0.00000 -0.03616 -0.03616 -2.04729 D37 0.12678 0.00026 0.00000 -0.03751 -0.03752 0.08926 D38 2.14931 0.00021 0.00000 -0.03867 -0.03866 2.11065 D39 2.25709 0.00008 0.00000 -0.03525 -0.03525 2.22184 D40 -1.88818 -0.00010 0.00000 -0.03660 -0.03661 -1.92479 D41 0.13436 -0.00015 0.00000 -0.03776 -0.03775 0.09660 D42 2.64257 -0.00020 0.00000 -0.12502 -0.12497 2.51759 D43 -1.43188 0.00011 0.00000 -0.11985 -0.11989 -1.55176 D44 0.61419 0.00012 0.00000 -0.12012 -0.12013 0.49406 D45 -0.09634 -0.00001 0.00000 0.02648 0.02647 -0.06987 D46 3.05232 0.00004 0.00000 0.02595 0.02594 3.07826 D47 -2.23978 0.00009 0.00000 0.02701 0.02702 -2.21276 D48 0.90887 0.00013 0.00000 0.02648 0.02649 0.93537 D49 2.03901 0.00008 0.00000 0.02799 0.02798 2.06699 D50 -1.09552 0.00012 0.00000 0.02746 0.02745 -1.06807 D51 0.01534 -0.00012 0.00000 -0.00448 -0.00449 0.01085 D52 -3.13713 0.00009 0.00000 0.00045 0.00045 -3.13668 D53 -3.13374 -0.00016 0.00000 -0.00392 -0.00393 -3.13767 D54 -0.00302 0.00005 0.00000 0.00101 0.00101 -0.00201 D55 0.03942 0.00004 0.00000 -0.01210 -0.01209 0.02732 D56 -3.10256 0.00001 0.00000 -0.01215 -0.01215 -3.11470 D57 -3.09177 -0.00016 0.00000 -0.01681 -0.01682 -3.10859 D58 0.04945 -0.00019 0.00000 -0.01687 -0.01687 0.03258 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.433091 0.001800 NO RMS Displacement 0.121753 0.001200 NO Predicted change in Energy=-6.479628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.641879 -1.809933 0.287555 2 8 0 -5.884875 -2.465261 0.187158 3 6 0 -6.577235 -1.898217 -0.901183 4 6 0 -5.710756 -0.837899 -1.507282 5 6 0 -4.562184 -0.785685 -0.802064 6 1 0 -6.035467 -0.260790 -2.373782 7 1 0 -3.685795 -0.149091 -0.927306 8 8 0 -7.684200 -2.340951 -1.142817 9 8 0 -3.900892 -2.158827 1.186864 10 6 0 1.666927 1.901647 1.471046 11 6 0 0.999608 1.522701 0.203682 12 6 0 1.895898 0.903140 -0.858447 13 6 0 3.298071 0.646635 -0.453503 14 6 0 3.797625 1.002929 0.740220 15 6 0 2.963242 1.662265 1.722853 16 1 0 1.442923 -0.069157 -1.197633 17 1 0 0.166451 0.805672 0.443129 18 1 0 0.508610 2.441441 -0.222378 19 1 0 1.022414 2.401322 2.210859 20 1 0 3.920043 0.141438 -1.208673 21 1 0 4.844297 0.804707 1.014517 22 1 0 3.433248 1.954336 2.673579 23 1 0 1.916465 1.577167 -1.760014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408749 0.000000 3 C 2.272993 1.409038 0.000000 4 C 2.304081 2.355791 1.497470 0.000000 5 C 1.497567 2.355642 2.303906 1.348805 0.000000 6 H 3.380036 3.382422 2.267868 1.090557 2.217290 7 H 2.269005 3.382696 3.379431 2.216144 1.090411 8 O 3.403478 2.240950 1.216459 2.507286 3.504561 9 O 1.216366 2.242656 3.404507 3.504123 2.505726 10 C 7.414682 8.817481 9.382571 8.414615 7.154761 11 C 6.552851 7.956144 8.386415 7.316338 6.105219 12 C 7.170538 8.542824 8.924316 7.830286 6.675488 13 C 8.344262 9.717039 10.207760 9.190933 7.997290 14 C 8.907431 10.299759 10.897182 9.942294 8.687013 15 C 8.482577 9.883523 10.515860 9.587640 8.306606 16 H 6.500839 7.832981 8.231421 7.201526 6.060628 17 H 5.475914 6.883536 7.388876 6.406792 5.142267 18 H 6.697892 8.069703 8.336822 7.147416 6.038487 19 H 7.315599 8.688478 9.269601 8.345819 7.100877 20 H 8.908034 10.241077 10.698019 9.685069 8.542428 21 H 9.866730 11.246882 11.892312 10.975735 9.711395 22 H 9.223368 10.608608 11.306231 10.434988 9.138641 23 H 7.660083 8.999646 9.217312 8.004431 6.962301 6 7 8 9 10 6 H 0.000000 7 H 2.761472 0.000000 8 O 2.925861 4.564859 0.000000 9 O 4.564773 2.924898 4.446797 0.000000 10 C 8.876131 6.213634 10.596013 6.897015 0.000000 11 C 7.701717 5.101668 9.599447 6.207672 1.481596 12 C 8.158280 5.680425 10.118462 6.867439 2.544795 13 C 9.572138 7.045002 11.402241 7.898512 2.817725 14 C 10.391520 7.753023 12.106183 8.334468 2.425217 15 C 10.072603 7.383363 11.730551 7.874285 1.342068 16 H 7.572739 5.136460 9.405766 6.213607 3.325070 17 H 6.894644 4.198745 8.605183 5.087698 2.123488 18 H 7.399698 4.980041 9.531034 6.526265 2.121499 19 H 8.827200 6.206442 10.466204 6.788407 1.101088 20 H 10.031523 7.616584 11.866973 8.496873 3.918643 21 H 11.444873 8.800163 13.096277 9.235289 3.392253 22 H 10.956241 8.250549 12.514473 8.539207 2.137465 23 H 8.184622 5.921038 10.387750 7.515544 3.256886 11 12 13 14 15 11 C 0.000000 12 C 1.521614 0.000000 13 C 2.546039 1.481845 0.000000 14 C 2.896021 2.486415 1.342190 0.000000 15 C 2.486608 2.894582 2.424900 1.447925 0.000000 16 H 2.166615 1.124986 2.123125 3.232531 3.720003 17 H 1.124996 2.166700 3.261332 3.648644 3.192724 18 H 1.125473 2.166915 3.325032 3.716656 3.227423 19 H 2.191177 3.525360 3.918720 3.438034 2.133347 20 H 3.525844 2.190893 1.101070 2.134323 3.438346 21 H 3.994321 3.494387 2.137962 1.100024 2.185294 22 H 3.494182 3.992952 3.392196 2.185366 1.100041 23 H 2.167878 1.125859 2.117002 3.181145 3.637767 16 17 18 19 20 16 H 0.000000 17 H 2.255395 0.000000 18 H 2.850818 1.798809 0.000000 19 H 4.230592 2.530542 2.487217 0.000000 20 H 2.486080 4.154409 4.230918 5.019615 0.000000 21 H 4.150492 4.712614 4.796560 4.311288 2.497347 22 H 4.800228 4.119017 4.144557 2.495201 4.312244 23 H 1.803025 2.917465 2.256845 4.152878 2.525791 21 22 23 21 H 0.000000 22 H 2.462761 0.000000 23 H 4.106935 4.701025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.073915 -0.737087 -0.254115 2 8 0 -4.467766 -0.845845 -0.427105 3 6 0 -5.049885 0.342082 0.058026 4 6 0 -3.953345 1.233601 0.553215 5 6 0 -2.780761 0.593349 0.367743 6 1 0 -4.162821 2.218505 0.972018 7 1 0 -1.761941 0.906422 0.597934 8 8 0 -6.261389 0.430259 -0.007190 9 8 0 -2.394789 -1.682384 -0.607309 10 6 0 4.208638 -0.727060 1.139380 11 6 0 3.310386 0.373628 0.718959 12 6 0 3.815819 1.242710 -0.423208 13 6 0 5.086486 0.811473 -1.051938 14 6 0 5.811811 -0.228055 -0.610623 15 6 0 5.368399 -1.008532 0.525479 16 1 0 3.025606 1.292496 -1.222382 17 1 0 2.318109 -0.070448 0.429477 18 1 0 3.111762 1.025590 1.614606 19 1 0 3.860656 -1.314107 2.003486 20 1 0 5.409766 1.411307 -1.916834 21 1 0 6.754797 -0.524915 -1.093016 22 1 0 6.016279 -1.832704 0.858770 23 1 0 3.957539 2.294967 -0.048732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1628265 0.1413014 0.1380760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.4324264827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.023994 0.000729 0.001292 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936580006493E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9979 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 -0.000126286 0.001025756 0.000149965 2 8 0.000052378 -0.000373228 0.000427885 3 6 0.000066338 -0.000088032 -0.000248189 4 6 0.000111693 -0.000233914 -0.000178161 5 6 -0.000228526 0.000019725 -0.000325746 6 1 -0.000009525 0.000169129 0.000170204 7 1 0.000042958 -0.000085139 0.000030427 8 8 -0.000076413 0.000077885 -0.000059633 9 8 0.000117864 -0.000516153 0.000015399 10 6 -0.000025900 0.000322977 -0.000033088 11 6 -0.000103523 0.000162606 -0.000578463 12 6 0.000190326 0.000417109 -0.000269575 13 6 -0.000021500 -0.000114558 0.000343387 14 6 -0.000140071 -0.000434969 -0.000136238 15 6 -0.000087554 0.000101637 -0.000020604 16 1 0.000013693 -0.000007852 -0.000003499 17 1 0.000076713 -0.000372186 0.000829692 18 1 0.000227623 0.000081449 -0.000105697 19 1 -0.000087532 -0.000197152 0.000059985 20 1 0.000053145 0.000100143 0.000016162 21 1 0.000023293 0.000106444 -0.000061880 22 1 -0.000004567 -0.000085129 0.000035674 23 1 -0.000064626 -0.000076546 -0.000058005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025756 RMS 0.000248253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532939 RMS 0.000127504 Search for a saddle point. Step number 103 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 76 79 81 83 100 101 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00003 0.00050 0.00525 0.00685 0.01015 Eigenvalues --- 0.01309 0.01536 0.02169 0.02686 0.02963 Eigenvalues --- 0.03128 0.03552 0.03931 0.04138 0.04300 Eigenvalues --- 0.05467 0.06356 0.06923 0.07547 0.08058 Eigenvalues --- 0.09633 0.10153 0.11139 0.11504 0.11740 Eigenvalues --- 0.12179 0.12470 0.13216 0.15512 0.16059 Eigenvalues --- 0.18235 0.18502 0.21512 0.21929 0.24434 Eigenvalues --- 0.29047 0.30139 0.31496 0.32162 0.33322 Eigenvalues --- 0.34579 0.35114 0.35684 0.35951 0.36551 Eigenvalues --- 0.36994 0.37357 0.38688 0.41618 0.44011 Eigenvalues --- 0.44886 0.46976 0.51635 0.54215 0.58780 Eigenvalues --- 0.71897 0.76121 0.79254 0.92276 1.18605 Eigenvalues --- 1.35478 3.24375 6.07498 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D38 1 0.46378 0.45145 0.44982 -0.36013 0.12259 D37 D36 D41 D40 D39 1 0.12036 0.11875 0.11728 0.11505 0.11343 RFO step: Lambda0=1.506055550D-06 Lambda=-8.87176255D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08112697 RMS(Int)= 0.00208173 Iteration 2 RMS(Cart)= 0.00304526 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00002110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66215 0.00016 0.00000 -0.00010 -0.00011 2.66204 R2 2.82999 0.00007 0.00000 0.00008 0.00007 2.83006 R3 2.29860 0.00023 0.00000 0.00010 0.00010 2.29870 R4 10.34798 0.00005 0.00000 0.07087 0.07087 10.41884 R5 2.66270 0.00031 0.00000 0.00016 0.00016 2.66286 R6 2.82981 0.00002 0.00000 0.00022 0.00023 2.83004 R7 2.29877 0.00005 0.00000 -0.00004 -0.00004 2.29873 R8 2.54887 -0.00014 0.00000 -0.00024 -0.00024 2.54863 R9 2.06085 -0.00004 0.00000 -0.00009 -0.00009 2.06076 R10 2.06058 -0.00002 0.00000 0.00000 0.00000 2.06058 R11 2.79981 -0.00009 0.00000 -0.00003 -0.00003 2.79978 R12 2.53614 -0.00008 0.00000 -0.00009 -0.00008 2.53606 R13 2.08076 0.00000 0.00000 -0.00003 -0.00003 2.08072 R14 2.87543 0.00009 0.00000 -0.00032 -0.00034 2.87509 R15 2.12593 0.00039 0.00000 0.00054 0.00054 2.12647 R16 2.12684 0.00001 0.00000 0.00035 0.00035 2.12719 R17 2.80028 0.00002 0.00000 -0.00022 -0.00023 2.80005 R18 2.12592 0.00000 0.00000 0.00046 0.00046 2.12637 R19 2.12757 0.00000 0.00000 -0.00018 -0.00018 2.12738 R20 2.53637 -0.00024 0.00000 -0.00018 -0.00017 2.53620 R21 2.08072 -0.00003 0.00000 0.00004 0.00004 2.08076 R22 2.73618 0.00007 0.00000 0.00016 0.00018 2.73636 R23 2.07874 -0.00001 0.00000 0.00004 0.00004 2.07878 R24 2.07878 0.00001 0.00000 0.00002 0.00002 2.07879 A1 1.88942 0.00003 0.00000 0.00006 0.00007 1.88949 A2 2.04515 -0.00026 0.00000 -0.00222 -0.00224 2.04291 A3 3.09675 0.00012 0.00000 -0.00893 -0.00892 3.08783 A4 2.34857 0.00023 0.00000 0.00218 0.00219 2.35076 A5 1.21029 0.00008 0.00000 -0.00814 -0.00810 1.20220 A6 1.13855 0.00014 0.00000 0.01035 0.01031 1.14886 A7 1.87695 -0.00016 0.00000 -0.00001 -0.00003 1.87693 A8 1.88942 0.00003 0.00000 -0.00010 -0.00009 1.88932 A9 2.04216 0.00010 0.00000 0.00061 0.00061 2.04277 A10 2.35160 -0.00013 0.00000 -0.00051 -0.00051 2.35109 A11 1.88443 0.00003 0.00000 0.00005 0.00004 1.88448 A12 2.12235 0.00007 0.00000 0.00050 0.00050 2.12285 A13 2.27639 -0.00010 0.00000 -0.00053 -0.00054 2.27586 A14 1.88455 0.00006 0.00000 0.00002 0.00001 1.88456 A15 2.12426 -0.00011 0.00000 -0.00040 -0.00040 2.12386 A16 2.27438 0.00005 0.00000 0.00038 0.00039 2.27477 A17 2.15307 -0.00009 0.00000 -0.00030 -0.00034 2.15274 A18 2.01215 0.00000 0.00000 -0.00032 -0.00030 2.01185 A19 2.11796 0.00009 0.00000 0.00062 0.00064 2.11860 A20 2.02187 0.00017 0.00000 0.00130 0.00124 2.02311 A21 1.89074 -0.00053 0.00000 -0.00204 -0.00202 1.88872 A22 1.88760 0.00003 0.00000 -0.00126 -0.00124 1.88636 A23 1.90211 0.00031 0.00000 0.00302 0.00304 1.90515 A24 1.90192 -0.00020 0.00000 -0.00072 -0.00071 1.90122 A25 1.85227 0.00023 0.00000 -0.00048 -0.00049 1.85179 A26 2.02317 -0.00019 0.00000 0.00007 -0.00001 2.02316 A27 1.90201 0.00010 0.00000 -0.00007 -0.00005 1.90196 A28 1.90283 0.00003 0.00000 0.00018 0.00020 1.90303 A29 1.88998 -0.00007 0.00000 -0.00074 -0.00071 1.88926 A30 1.88092 0.00020 0.00000 0.00111 0.00113 1.88205 A31 1.85807 -0.00006 0.00000 -0.00061 -0.00062 1.85745 A32 2.15229 0.00007 0.00000 0.00049 0.00045 2.15274 A33 2.01142 0.00002 0.00000 0.00017 0.00019 2.01162 A34 2.11945 -0.00009 0.00000 -0.00065 -0.00063 2.11882 A35 2.10596 0.00006 0.00000 0.00022 0.00020 2.10616 A36 2.12713 -0.00005 0.00000 -0.00016 -0.00015 2.12699 A37 2.05008 -0.00002 0.00000 -0.00006 -0.00005 2.05003 A38 2.10657 -0.00002 0.00000 0.00007 0.00005 2.10662 A39 2.12645 0.00003 0.00000 -0.00007 -0.00006 2.12639 A40 2.05017 -0.00001 0.00000 0.00000 0.00001 2.05018 A41 2.81987 -0.00009 0.00000 -0.01964 -0.01964 2.80023 D1 -0.00348 -0.00001 0.00000 0.00544 0.00540 0.00192 D2 3.13012 0.00018 0.00000 0.00758 0.00758 3.13770 D3 -0.36611 0.00003 0.00000 -0.00953 -0.00952 -0.37563 D4 0.00238 0.00004 0.00000 -0.00384 -0.00380 -0.00142 D5 -3.14077 0.00004 0.00000 -0.00310 -0.00305 3.13937 D6 -3.12923 -0.00020 0.00000 -0.00648 -0.00650 -3.13572 D7 0.01081 -0.00020 0.00000 -0.00574 -0.00575 0.00507 D8 3.12698 0.00009 0.00000 -0.00795 -0.00804 3.11894 D9 -0.01617 0.00008 0.00000 -0.00720 -0.00729 -0.02346 D10 0.41556 0.00005 0.00000 -0.00545 -0.00545 0.41010 D11 0.04726 0.00010 0.00000 -0.02185 -0.02187 0.02539 D12 -3.07316 -0.00013 0.00000 -0.02084 -0.02081 -3.09397 D13 0.00328 -0.00002 0.00000 -0.00502 -0.00500 -0.00172 D14 -3.13944 0.00005 0.00000 -0.00435 -0.00433 3.13942 D15 -0.00182 0.00004 0.00000 0.00266 0.00267 0.00085 D16 3.13496 0.00011 0.00000 0.00556 0.00555 3.14051 D17 3.14118 -0.00005 0.00000 0.00181 0.00182 -3.14018 D18 -0.00522 0.00002 0.00000 0.00471 0.00471 -0.00052 D19 -0.00033 -0.00005 0.00000 0.00070 0.00067 0.00034 D20 -3.14019 -0.00004 0.00000 -0.00013 -0.00017 -3.14036 D21 -3.13654 -0.00012 0.00000 -0.00255 -0.00256 -3.13910 D22 0.00678 -0.00012 0.00000 -0.00338 -0.00339 0.00339 D23 -0.05944 -0.00011 0.00000 0.01505 0.01505 -0.04439 D24 2.08328 0.00000 0.00000 0.01833 0.01832 2.10161 D25 -2.19944 0.00001 0.00000 0.01608 0.01608 -2.18335 D26 3.08317 0.00002 0.00000 0.01575 0.01575 3.09892 D27 -1.05729 0.00013 0.00000 0.01903 0.01902 -1.03827 D28 0.94318 0.00014 0.00000 0.01678 0.01679 0.95996 D29 0.00000 0.00006 0.00000 0.00098 0.00098 0.00098 D30 -3.14115 0.00010 0.00000 0.00134 0.00134 -3.13981 D31 3.14051 -0.00008 0.00000 0.00024 0.00024 3.14075 D32 -0.00063 -0.00004 0.00000 0.00059 0.00060 -0.00004 D33 0.08943 0.00006 0.00000 -0.02385 -0.02385 0.06558 D34 2.22598 -0.00009 0.00000 -0.02483 -0.02484 2.20114 D35 -2.03581 -0.00009 0.00000 -0.02550 -0.02549 -2.06131 D36 -2.04729 0.00040 0.00000 -0.02448 -0.02448 -2.07177 D37 0.08926 0.00025 0.00000 -0.02546 -0.02546 0.06380 D38 2.11065 0.00025 0.00000 -0.02612 -0.02612 2.08454 D39 2.22184 0.00007 0.00000 -0.02516 -0.02516 2.19668 D40 -1.92479 -0.00008 0.00000 -0.02614 -0.02615 -1.95094 D41 0.09660 -0.00008 0.00000 -0.02681 -0.02681 0.06980 D42 2.51759 -0.00005 0.00000 -0.09262 -0.09259 2.42500 D43 -1.55176 0.00000 0.00000 -0.09035 -0.09038 -1.64214 D44 0.49406 0.00005 0.00000 -0.08994 -0.08994 0.40412 D45 -0.06987 0.00002 0.00000 0.01928 0.01928 -0.05059 D46 3.07826 0.00001 0.00000 0.01724 0.01724 3.09550 D47 -2.21276 0.00008 0.00000 0.01991 0.01991 -2.19285 D48 0.93537 0.00008 0.00000 0.01787 0.01787 0.95324 D49 2.06699 0.00009 0.00000 0.02043 0.02042 2.08741 D50 -1.06807 0.00008 0.00000 0.01839 0.01838 -1.04969 D51 0.01085 -0.00006 0.00000 -0.00339 -0.00339 0.00746 D52 -3.13668 0.00003 0.00000 -0.00192 -0.00192 -3.13860 D53 -3.13767 -0.00005 0.00000 -0.00122 -0.00123 -3.13889 D54 -0.00201 0.00004 0.00000 0.00025 0.00024 -0.00177 D55 0.02732 0.00003 0.00000 -0.00762 -0.00761 0.01971 D56 -3.11470 -0.00001 0.00000 -0.00796 -0.00796 -3.12266 D57 -3.10859 -0.00006 0.00000 -0.00902 -0.00902 -3.11761 D58 0.03258 -0.00010 0.00000 -0.00936 -0.00936 0.02321 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.255457 0.001800 NO RMS Displacement 0.081244 0.001200 NO Predicted change in Energy=-3.542679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.657311 -1.873452 0.245288 2 8 0 -5.907163 -2.513416 0.132480 3 6 0 -6.622480 -1.869731 -0.896899 4 6 0 -5.766283 -0.770956 -1.446808 5 6 0 -4.600368 -0.772993 -0.768893 6 1 0 -6.110287 -0.130030 -2.259261 7 1 0 -3.724142 -0.131870 -0.869849 8 8 0 -7.736632 -2.291233 -1.143312 9 8 0 -3.895171 -2.294009 1.094964 10 6 0 1.644643 1.891517 1.442632 11 6 0 1.017777 1.464815 0.169825 12 6 0 1.954646 0.850800 -0.859748 13 6 0 3.362183 0.675293 -0.431337 14 6 0 3.825633 1.077647 0.762209 15 6 0 2.945409 1.713051 1.720454 16 1 0 1.552139 -0.153905 -1.167471 17 1 0 0.199921 0.730021 0.409509 18 1 0 0.509619 2.359595 -0.286525 19 1 0 0.965104 2.372540 2.163188 20 1 0 4.020271 0.188665 -1.167896 21 1 0 4.876888 0.937516 1.054305 22 1 0 3.384782 2.038377 2.675035 23 1 0 1.953357 1.491347 -1.785512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408690 0.000000 3 C 2.272992 1.409124 0.000000 4 C 2.304020 2.355879 1.497591 0.000000 5 C 1.497604 2.355687 2.303944 1.348678 0.000000 6 H 3.379856 3.382634 2.268244 1.090506 2.216857 7 H 2.268798 3.382603 3.379534 2.216225 1.090414 8 O 3.403669 2.241421 1.216437 2.507115 3.504482 9 O 1.216418 2.241121 3.403783 3.504476 2.506941 10 C 7.437960 8.840232 9.379003 8.388054 7.140771 11 C 6.584554 7.986395 8.404202 7.323636 6.119847 12 C 7.236065 8.608746 8.998320 7.911225 6.753752 13 C 8.441932 9.818683 10.314427 9.297942 8.100228 14 C 8.996474 10.393249 10.981928 10.015087 8.761657 15 C 8.534663 9.937440 10.546628 9.596636 8.325624 16 H 6.596212 7.930848 8.357133 7.349700 6.196408 17 H 5.513415 6.920484 7.416911 6.426075 5.166281 18 H 6.700648 8.068264 8.314240 7.108696 6.013131 19 H 7.301941 8.673200 9.215879 8.259856 7.033204 20 H 9.030496 10.370446 10.843366 9.837444 8.683283 21 H 9.972814 11.360214 11.996804 11.065783 9.801443 22 H 9.267219 10.654748 11.321542 10.422281 9.139314 23 H 7.690706 9.027989 9.253726 8.051433 7.007999 6 7 8 9 10 6 H 0.000000 7 H 2.761188 0.000000 8 O 2.925942 4.564833 0.000000 9 O 4.565125 2.926531 4.445976 0.000000 10 C 8.827775 6.185913 10.592017 6.951909 0.000000 11 C 7.697616 5.110393 9.616231 6.254734 1.481579 12 C 8.244017 5.763192 10.191842 6.923228 2.545614 13 C 9.680783 7.145615 11.510468 7.988463 2.817961 14 C 10.455156 7.818290 12.192881 8.431466 2.425300 15 C 10.061845 7.388932 11.761864 7.952440 1.342024 16 H 7.739855 5.284715 9.531528 6.274699 3.317370 17 H 6.905125 4.216383 8.632966 5.136573 2.122178 18 H 7.342553 4.946958 9.506047 6.554900 2.120699 19 H 8.711032 6.120491 10.411720 6.822027 1.101071 20 H 10.194158 7.756772 12.015625 8.598746 3.918950 21 H 11.525511 8.878270 13.204364 9.348446 3.392392 22 H 10.918133 8.234864 12.530409 8.617651 2.137398 23 H 8.238669 5.975556 10.421910 7.538656 3.267470 11 12 13 14 15 11 C 0.000000 12 C 1.521433 0.000000 13 C 2.545777 1.481722 0.000000 14 C 2.895665 2.486523 1.342098 0.000000 15 C 2.486330 2.895260 2.425045 1.448021 0.000000 16 H 2.166600 1.125228 2.122669 3.226323 3.710368 17 H 1.125281 2.169023 3.272601 3.659376 3.197285 18 H 1.125660 2.166369 3.315866 3.706641 3.221655 19 H 2.190944 3.526051 3.918954 3.438331 2.133670 20 H 3.526050 2.190932 1.101093 2.133888 3.438262 21 H 3.994132 3.494369 2.137808 1.100043 2.185365 22 H 3.493962 3.993785 3.392352 2.185464 1.100051 23 H 2.167800 1.125762 2.117669 3.188644 3.650358 16 17 18 19 20 16 H 0.000000 17 H 2.257584 0.000000 18 H 2.860175 1.798857 0.000000 19 H 4.221472 2.521659 2.491732 0.000000 20 H 2.491792 4.168494 4.220714 5.019908 0.000000 21 H 4.145050 4.725763 4.784682 4.311725 2.496547 22 H 4.788479 4.121619 4.140119 2.495696 4.312006 23 H 1.802721 2.910716 2.255038 4.164778 2.520032 21 22 23 21 H 0.000000 22 H 2.462730 0.000000 23 H 4.113189 4.716429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.105502 -0.737905 -0.270195 2 8 0 -4.501854 -0.839792 -0.425845 3 6 0 -5.072958 0.345730 0.078147 4 6 0 -3.966859 1.225361 0.573699 5 6 0 -2.799498 0.582255 0.367264 6 1 0 -4.166780 2.204405 1.010401 7 1 0 -1.776663 0.887113 0.590588 8 8 0 -6.284471 0.441718 0.025790 9 8 0 -2.436386 -1.680307 -0.649453 10 6 0 4.188344 -0.640155 1.183598 11 6 0 3.312323 0.422117 0.636568 12 6 0 3.863224 1.189752 -0.555910 13 6 0 5.169435 0.724510 -1.078272 14 6 0 5.875378 -0.270619 -0.519175 15 6 0 5.376394 -0.963981 0.650025 16 1 0 3.114004 1.149874 -1.394490 17 1 0 2.328577 -0.044715 0.352720 18 1 0 3.085257 1.148999 1.465540 19 1 0 3.797715 -1.160429 2.071900 20 1 0 5.536283 1.258090 -1.968845 21 1 0 6.844702 -0.594765 -0.925910 22 1 0 6.006417 -1.758851 1.075895 23 1 0 3.970494 2.274936 -0.276246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1824791 0.1393493 0.1366183 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.0014435424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.021294 0.000712 0.000827 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936625022717E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9979 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 -0.000106581 0.000748369 0.000326475 2 8 -0.000236949 -0.000436675 -0.000026536 3 6 0.000088483 0.000088979 -0.000118917 4 6 -0.000044661 -0.000151643 -0.000097158 5 6 0.000044438 -0.000113647 -0.000122192 6 1 -0.000018210 0.000079179 0.000073917 7 1 0.000023500 -0.000056640 0.000013802 8 8 -0.000074371 0.000026338 -0.000009074 9 8 0.000276234 -0.000186591 -0.000058173 10 6 0.000063515 0.000100606 -0.000046612 11 6 -0.000463394 0.000525481 -0.000437939 12 6 0.000001772 0.000104531 -0.000190521 13 6 0.000034229 -0.000130017 0.000261400 14 6 -0.000117613 -0.000263442 0.000021570 15 6 -0.000005057 0.000053062 0.000006748 16 1 0.000072913 0.000022241 0.000031948 17 1 0.000315606 -0.000411327 0.000462994 18 1 0.000196254 0.000072171 -0.000077835 19 1 -0.000021477 -0.000139549 0.000062376 20 1 0.000008391 0.000061056 -0.000014327 21 1 0.000001519 0.000090601 -0.000042987 22 1 0.000021086 -0.000043878 0.000007919 23 1 -0.000059626 -0.000039206 -0.000026875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748369 RMS 0.000196403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404870 RMS 0.000086165 Search for a saddle point. Step number 104 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 79 81 83 100 101 102 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00001 0.00078 0.00512 0.00752 0.01009 Eigenvalues --- 0.01302 0.01519 0.02169 0.02658 0.02958 Eigenvalues --- 0.03149 0.03553 0.03927 0.04137 0.04300 Eigenvalues --- 0.05454 0.06348 0.06851 0.07452 0.08053 Eigenvalues --- 0.09631 0.10139 0.11131 0.11493 0.11715 Eigenvalues --- 0.12090 0.12464 0.13199 0.15506 0.16047 Eigenvalues --- 0.18172 0.18451 0.21465 0.21894 0.24339 Eigenvalues --- 0.28989 0.30125 0.31305 0.32135 0.33292 Eigenvalues --- 0.34530 0.35108 0.35682 0.35950 0.36541 Eigenvalues --- 0.36993 0.37353 0.38673 0.41588 0.43970 Eigenvalues --- 0.44854 0.46957 0.51611 0.54204 0.58727 Eigenvalues --- 0.71834 0.76116 0.79247 0.92096 1.18595 Eigenvalues --- 1.35306 3.21003 6.06320 Eigenvectors required to have negative eigenvalues: D42 D43 D44 R4 D3 1 0.47009 0.46278 0.46169 -0.37344 0.14281 D41 D38 D40 D37 D39 1 0.10959 0.10945 0.10738 0.10723 0.10469 RFO step: Lambda0=5.430987863D-06 Lambda=-5.27240886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16767568 RMS(Int)= 0.01582154 Iteration 2 RMS(Cart)= 0.07211824 RMS(Int)= 0.00145054 Iteration 3 RMS(Cart)= 0.00243178 RMS(Int)= 0.00008619 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00008619 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00040 0.00000 0.00027 0.00025 2.66229 R2 2.83006 -0.00006 0.00000 0.00065 0.00062 2.83068 R3 2.29870 0.00020 0.00000 0.00019 0.00019 2.29888 R4 10.41884 0.00004 0.00000 -0.23007 -0.23007 10.18877 R5 2.66286 0.00014 0.00000 0.00012 0.00014 2.66299 R6 2.83004 -0.00005 0.00000 -0.00067 -0.00064 2.82940 R7 2.29873 0.00006 0.00000 -0.00008 -0.00008 2.29865 R8 2.54863 0.00003 0.00000 -0.00012 -0.00011 2.54852 R9 2.06076 0.00000 0.00000 -0.00005 -0.00005 2.06071 R10 2.06058 -0.00002 0.00000 -0.00012 -0.00012 2.06047 R11 2.79978 0.00003 0.00000 0.00006 0.00001 2.79979 R12 2.53606 -0.00003 0.00000 -0.00012 -0.00007 2.53599 R13 2.08072 -0.00001 0.00000 0.00000 0.00000 2.08072 R14 2.87509 0.00005 0.00000 0.00070 0.00060 2.87569 R15 2.12647 0.00017 0.00000 -0.00083 -0.00083 2.12565 R16 2.12719 0.00000 0.00000 -0.00100 -0.00100 2.12619 R17 2.80005 0.00007 0.00000 0.00009 0.00004 2.80009 R18 2.12637 -0.00005 0.00000 -0.00009 -0.00009 2.12628 R19 2.12738 0.00000 0.00000 0.00017 0.00017 2.12755 R20 2.53620 -0.00011 0.00000 -0.00003 0.00002 2.53622 R21 2.08076 -0.00001 0.00000 -0.00018 -0.00018 2.08059 R22 2.73636 -0.00004 0.00000 0.00028 0.00038 2.73674 R23 2.07878 -0.00002 0.00000 0.00003 0.00003 2.07881 R24 2.07879 0.00000 0.00000 -0.00002 -0.00002 2.07877 A1 1.88949 -0.00003 0.00000 -0.00075 -0.00068 1.88881 A2 2.04291 0.00007 0.00000 0.00087 0.00077 2.04368 A3 3.08783 0.00000 0.00000 0.00348 0.00333 3.09116 A4 2.35076 -0.00004 0.00000 -0.00014 -0.00011 2.35065 A5 1.20220 0.00002 0.00000 0.00195 0.00211 1.20430 A6 1.14886 -0.00006 0.00000 -0.00214 -0.00227 1.14659 A7 1.87693 -0.00011 0.00000 0.00034 0.00027 1.87720 A8 1.88932 0.00004 0.00000 0.00007 0.00007 1.88940 A9 2.04277 0.00002 0.00000 -0.00007 -0.00007 2.04269 A10 2.35109 -0.00006 0.00000 0.00000 0.00000 2.35109 A11 1.88448 0.00005 0.00000 0.00001 0.00001 1.88449 A12 2.12285 0.00000 0.00000 0.00045 0.00045 2.12330 A13 2.27586 -0.00005 0.00000 -0.00046 -0.00046 2.27539 A14 1.88456 0.00005 0.00000 0.00035 0.00030 1.88486 A15 2.12386 -0.00008 0.00000 -0.00014 -0.00012 2.12374 A16 2.27477 0.00002 0.00000 -0.00021 -0.00018 2.27459 A17 2.15274 0.00000 0.00000 -0.00047 -0.00070 2.15203 A18 2.01185 0.00001 0.00000 0.00015 0.00026 2.01212 A19 2.11860 -0.00001 0.00000 0.00031 0.00043 2.11903 A20 2.02311 0.00005 0.00000 -0.00131 -0.00166 2.02145 A21 1.88872 -0.00025 0.00000 -0.00105 -0.00095 1.88777 A22 1.88636 0.00005 0.00000 0.00360 0.00370 1.89006 A23 1.90515 0.00001 0.00000 -0.00513 -0.00504 1.90011 A24 1.90122 -0.00008 0.00000 0.00088 0.00098 1.90220 A25 1.85179 0.00024 0.00000 0.00354 0.00349 1.85527 A26 2.02316 -0.00012 0.00000 -0.00047 -0.00089 2.02227 A27 1.90196 0.00009 0.00000 -0.00101 -0.00089 1.90107 A28 1.90303 0.00000 0.00000 0.00049 0.00060 1.90363 A29 1.88926 -0.00007 0.00000 0.00148 0.00161 1.89087 A30 1.88205 0.00014 0.00000 -0.00149 -0.00135 1.88069 A31 1.85745 -0.00003 0.00000 0.00115 0.00110 1.85855 A32 2.15274 0.00006 0.00000 -0.00113 -0.00137 2.15137 A33 2.01162 -0.00003 0.00000 0.00066 0.00078 2.01240 A34 2.11882 -0.00003 0.00000 0.00045 0.00057 2.11939 A35 2.10616 0.00005 0.00000 0.00011 0.00002 2.10618 A36 2.12699 -0.00002 0.00000 0.00007 0.00012 2.12710 A37 2.05003 -0.00002 0.00000 -0.00019 -0.00014 2.04989 A38 2.10662 -0.00003 0.00000 0.00001 -0.00008 2.10654 A39 2.12639 0.00005 0.00000 0.00011 0.00015 2.12654 A40 2.05018 -0.00002 0.00000 -0.00012 -0.00007 2.05010 A41 2.80023 -0.00010 0.00000 0.03748 0.03748 2.83771 D1 0.00192 -0.00008 0.00000 -0.00797 -0.00805 -0.00613 D2 3.13770 0.00009 0.00000 -0.01121 -0.01119 3.12651 D3 -0.37563 -0.00001 0.00000 0.09262 0.09262 -0.28301 D4 -0.00142 0.00008 0.00000 0.00378 0.00388 0.00246 D5 3.13937 0.00006 0.00000 0.00402 0.00413 -3.13969 D6 -3.13572 -0.00014 0.00000 0.00783 0.00781 -3.12792 D7 0.00507 -0.00015 0.00000 0.00808 0.00806 0.01312 D8 3.11894 0.00008 0.00000 0.01055 0.01035 3.12929 D9 -0.02346 0.00006 0.00000 0.01080 0.01060 -0.01286 D10 0.41010 0.00001 0.00000 -0.06282 -0.06285 0.34725 D11 0.02539 0.00008 0.00000 0.04008 0.04003 0.06542 D12 -3.09397 -0.00009 0.00000 0.03798 0.03806 -3.05591 D13 -0.00172 0.00005 0.00000 0.00903 0.00907 0.00735 D14 3.13942 0.00007 0.00000 0.01026 0.01029 -3.13348 D15 0.00085 0.00000 0.00000 -0.00678 -0.00676 -0.00592 D16 3.14051 0.00003 0.00000 -0.00638 -0.00641 3.13410 D17 -3.14018 -0.00002 0.00000 -0.00833 -0.00829 3.13472 D18 -0.00052 0.00001 0.00000 -0.00793 -0.00794 -0.00845 D19 0.00034 -0.00005 0.00000 0.00178 0.00171 0.00205 D20 -3.14036 -0.00003 0.00000 0.00151 0.00143 -3.13892 D21 -3.13910 -0.00008 0.00000 0.00134 0.00132 -3.13778 D22 0.00339 -0.00006 0.00000 0.00106 0.00104 0.00443 D23 -0.04439 -0.00001 0.00000 -0.03925 -0.03925 -0.08364 D24 2.10161 -0.00016 0.00000 -0.04777 -0.04778 2.05382 D25 -2.18335 0.00002 0.00000 -0.04233 -0.04229 -2.22564 D26 3.09892 0.00008 0.00000 -0.03650 -0.03649 3.06243 D27 -1.03827 -0.00007 0.00000 -0.04501 -0.04503 -1.08329 D28 0.95996 0.00011 0.00000 -0.03957 -0.03953 0.92043 D29 0.00098 -0.00001 0.00000 0.00077 0.00078 0.00176 D30 -3.13981 0.00004 0.00000 0.00033 0.00034 -3.13947 D31 3.14075 -0.00010 0.00000 -0.00215 -0.00214 3.13862 D32 -0.00004 -0.00006 0.00000 -0.00259 -0.00258 -0.00262 D33 0.06558 0.00000 0.00000 0.05770 0.05771 0.12328 D34 2.20114 -0.00011 0.00000 0.05851 0.05849 2.25964 D35 -2.06131 -0.00010 0.00000 0.05960 0.05965 -2.00166 D36 -2.07177 0.00029 0.00000 0.06412 0.06413 -2.00764 D37 0.06380 0.00017 0.00000 0.06494 0.06492 0.12872 D38 2.08454 0.00019 0.00000 0.06602 0.06607 2.15061 D39 2.19668 0.00004 0.00000 0.06222 0.06219 2.25887 D40 -1.95094 -0.00007 0.00000 0.06303 0.06298 -1.88797 D41 0.06980 -0.00006 0.00000 0.06412 0.06413 0.13392 D42 2.42500 0.00005 0.00000 0.28984 0.28998 2.71498 D43 -1.64214 -0.00005 0.00000 0.28403 0.28390 -1.35824 D44 0.40412 -0.00001 0.00000 0.28439 0.28439 0.68850 D45 -0.05059 0.00001 0.00000 -0.04392 -0.04392 -0.09451 D46 3.09550 0.00002 0.00000 -0.04020 -0.04020 3.05530 D47 -2.19285 0.00004 0.00000 -0.04344 -0.04339 -2.23624 D48 0.95324 0.00005 0.00000 -0.03971 -0.03968 0.91356 D49 2.08741 0.00004 0.00000 -0.04477 -0.04480 2.04261 D50 -1.04969 0.00005 0.00000 -0.04105 -0.04108 -1.09077 D51 0.00746 -0.00002 0.00000 0.00563 0.00562 0.01308 D52 -3.13860 0.00004 0.00000 0.00400 0.00400 -3.13460 D53 -3.13889 -0.00003 0.00000 0.00168 0.00168 -3.13721 D54 -0.00177 0.00003 0.00000 0.00006 0.00006 -0.00171 D55 0.01971 0.00002 0.00000 0.01803 0.01803 0.03773 D56 -3.12266 -0.00002 0.00000 0.01844 0.01845 -3.10420 D57 -3.11761 -0.00003 0.00000 0.01958 0.01958 -3.09803 D58 0.02321 -0.00008 0.00000 0.02000 0.02000 0.04322 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.724829 0.001800 NO RMS Displacement 0.236240 0.001200 NO Predicted change in Energy= 1.380956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.616948 -1.684157 0.377963 2 8 0 -5.853091 -2.351467 0.271078 3 6 0 -6.460611 -1.931232 -0.928986 4 6 0 -5.543522 -0.958675 -1.603412 5 6 0 -4.450485 -0.810616 -0.827449 6 1 0 -5.798798 -0.499569 -2.559031 7 1 0 -3.562882 -0.193420 -0.969218 8 8 0 -7.552216 -2.400206 -1.189902 9 8 0 -3.949038 -1.910446 1.369226 10 6 0 1.693277 1.909151 1.517788 11 6 0 0.952156 1.614691 0.269139 12 6 0 1.767001 0.988770 -0.853346 13 6 0 3.154832 0.602271 -0.506780 14 6 0 3.720826 0.875691 0.679030 15 6 0 2.976418 1.566982 1.711171 16 1 0 1.228535 0.075216 -1.229512 17 1 0 0.096200 0.930303 0.522567 18 1 0 0.491871 2.571784 -0.102390 19 1 0 1.115449 2.432415 2.295392 20 1 0 3.707821 0.073832 -1.298711 21 1 0 4.755952 0.583467 0.909790 22 1 0 3.503062 1.796013 2.649402 23 1 0 1.816726 1.708790 -1.717432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408821 0.000000 3 C 2.273380 1.409196 0.000000 4 C 2.304498 2.355720 1.497254 0.000000 5 C 1.497933 2.355481 2.303627 1.348618 0.000000 6 H 3.380229 3.382601 2.268194 1.090482 2.216546 7 H 2.268976 3.382390 3.379119 2.216022 1.090352 8 O 3.403927 2.241397 1.216394 2.506761 3.504126 9 O 1.216517 2.241840 3.404440 3.504971 2.507280 10 C 7.350511 8.755275 9.339226 8.386751 7.116395 11 C 6.473728 7.876662 8.304107 7.233429 6.022719 12 C 7.029614 8.395673 8.730736 7.602559 6.472681 13 C 8.149300 9.511694 9.952570 8.905084 7.742088 14 C 8.727081 10.111423 10.682987 9.716100 8.478410 15 C 8.366993 9.766696 10.405069 9.484450 8.201003 16 H 6.312610 7.634789 7.952303 6.860721 5.761738 17 H 5.391667 6.799068 7.299805 6.316208 5.052295 18 H 6.666619 8.039678 8.324508 7.151446 6.032680 19 H 7.313212 8.691601 9.318515 8.428645 7.158841 20 H 8.671998 9.987861 10.370824 9.313768 8.219628 21 H 9.657961 11.026041 11.641138 10.713242 9.472061 22 H 9.121709 10.506932 11.223725 10.368964 9.063218 23 H 7.569342 8.903143 9.076658 7.829536 6.813032 6 7 8 9 10 6 H 0.000000 7 H 2.760535 0.000000 8 O 2.925988 4.564361 0.000000 9 O 4.565456 2.926707 4.446559 0.000000 10 C 8.863046 6.183301 10.553733 6.815212 0.000000 11 C 7.618662 5.018801 9.516960 6.136651 1.481585 12 C 7.897204 5.460646 9.922007 6.783685 2.544565 13 C 9.251663 6.780461 11.141023 7.765186 2.818325 14 C 10.148873 7.544013 11.887215 8.189368 2.425389 15 C 9.975454 7.283265 11.619249 7.757021 1.341986 16 H 7.175055 4.805996 9.123095 6.124015 3.335711 17 H 6.803806 4.108169 8.516049 5.015041 2.121147 18 H 7.418950 4.983851 9.518965 6.479021 2.123072 19 H 8.942525 6.280085 10.518075 6.735522 1.101071 20 H 9.606925 7.283070 11.529143 8.347619 3.919114 21 H 11.162814 8.563715 12.837523 9.066837 3.392208 22 H 10.905140 8.184120 12.432525 8.420836 2.137445 23 H 7.973791 5.754860 10.243984 7.474648 3.243769 11 12 13 14 15 11 C 0.000000 12 C 1.521749 0.000000 13 C 2.545354 1.481743 0.000000 14 C 2.894766 2.485638 1.342108 0.000000 15 C 2.485835 2.893746 2.425244 1.448220 0.000000 16 H 2.166177 1.125180 2.123852 3.239569 3.732035 17 H 1.124844 2.165209 3.243824 3.628413 3.180220 18 H 1.125132 2.166985 3.336746 3.730080 3.235986 19 H 2.191127 3.524653 3.919270 3.438605 2.133892 20 H 3.525066 2.191402 1.100999 2.134153 3.438581 21 H 3.992833 3.493815 2.137899 1.100059 2.185463 22 H 3.493659 3.991840 3.392311 2.185585 1.100039 23 H 2.168594 1.125853 2.116740 3.172173 3.622198 16 17 18 19 20 16 H 0.000000 17 H 2.254582 0.000000 18 H 2.836535 1.800441 0.000000 19 H 4.241948 2.537345 2.481457 0.000000 20 H 2.480252 4.134538 4.244206 5.020048 0.000000 21 H 4.156633 4.688659 4.812514 4.311816 2.497155 22 H 4.814623 4.108478 4.152283 2.496202 4.312242 23 H 1.803496 2.929821 2.260168 4.137412 2.534690 21 22 23 21 H 0.000000 22 H 2.462975 0.000000 23 H 4.099719 4.681942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.015278 -0.765615 -0.213818 2 8 0 -4.407934 -0.852481 -0.408083 3 6 0 -4.973548 0.365274 0.019685 4 6 0 -3.867025 1.255122 0.494604 5 6 0 -2.705374 0.583839 0.357791 6 1 0 -4.061943 2.260490 0.869293 7 1 0 -1.684265 0.885441 0.592823 8 8 0 -6.182141 0.473570 -0.065096 9 8 0 -2.352071 -1.740160 -0.514368 10 6 0 4.227175 -0.872536 1.037364 11 6 0 3.288726 0.257718 0.845184 12 6 0 3.704918 1.296824 -0.185721 13 6 0 4.909883 0.969463 -0.983503 14 6 0 5.670353 -0.113153 -0.757931 15 6 0 5.331451 -1.047717 0.295196 16 1 0 2.848229 1.471757 -0.893896 17 1 0 2.287494 -0.163662 0.553213 18 1 0 3.140080 0.766005 1.837893 19 1 0 3.956816 -1.577192 1.839064 20 1 0 5.153619 1.685804 -1.783283 21 1 0 6.564486 -0.330786 -1.360668 22 1 0 6.011019 -1.897385 0.457487 23 1 0 3.893934 2.276775 0.335349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0993938 0.1463638 0.1420348 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 381.5585438588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998450 -0.055579 -0.002341 -0.001861 Ang= -6.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936671600123E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9979 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 -0.000245015 0.000994359 0.000090803 2 8 -0.000228159 -0.000234717 0.000306833 3 6 0.000210660 -0.000184631 -0.000095071 4 6 0.000026767 0.000027351 -0.000054433 5 6 0.000234361 -0.000274520 0.000076055 6 1 -0.000074334 0.000113788 0.000047336 7 1 0.000069404 -0.000047318 0.000024556 8 8 -0.000140877 -0.000099376 -0.000069715 9 8 0.000095850 -0.000302549 -0.000342837 10 6 0.000031301 0.000475559 -0.000135243 11 6 0.000035153 -0.000255330 -0.000618170 12 6 0.000072372 0.000410598 -0.000327953 13 6 -0.000005477 -0.000222886 0.000368097 14 6 -0.000150073 -0.000280720 0.000121732 15 6 0.000144147 0.000036876 -0.000068582 16 1 0.000087349 0.000180287 -0.000014641 17 1 -0.000288002 -0.000291711 0.000826044 18 1 0.000155425 0.000033986 -0.000096998 19 1 -0.000039036 -0.000163162 0.000074749 20 1 0.000055392 0.000137236 -0.000039013 21 1 0.000014317 0.000116494 -0.000053150 22 1 -0.000009929 -0.000117434 0.000036268 23 1 -0.000051595 -0.000052179 -0.000056667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994359 RMS 0.000243588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622741 RMS 0.000134194 Search for a saddle point. Step number 105 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 100 102 103 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00004 0.00009 0.00510 0.00752 0.01010 Eigenvalues --- 0.01303 0.01530 0.02170 0.02662 0.02960 Eigenvalues --- 0.03143 0.03554 0.03922 0.04141 0.04295 Eigenvalues --- 0.05460 0.06350 0.06855 0.07494 0.08061 Eigenvalues --- 0.09633 0.10242 0.11139 0.11514 0.11723 Eigenvalues --- 0.12301 0.12467 0.13227 0.15519 0.16063 Eigenvalues --- 0.18309 0.18587 0.21555 0.22013 0.24849 Eigenvalues --- 0.29254 0.30131 0.31513 0.32170 0.33349 Eigenvalues --- 0.34562 0.35119 0.35685 0.35952 0.36566 Eigenvalues --- 0.36994 0.37358 0.38704 0.41658 0.44028 Eigenvalues --- 0.44925 0.46988 0.51616 0.54220 0.58846 Eigenvalues --- 0.72020 0.76126 0.79258 0.92511 1.18612 Eigenvalues --- 1.35821 3.26785 6.08815 Eigenvectors required to have negative eigenvalues: D42 D44 D43 R4 D3 1 -0.47294 -0.46467 -0.46404 0.37837 -0.16450 D38 D37 D41 D36 D40 1 -0.10582 -0.10305 -0.10277 -0.10265 -0.09999 RFO step: Lambda0=1.084554055D-05 Lambda=-1.31492984D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02004628 RMS(Int)= 0.03930010 Iteration 2 RMS(Cart)= 0.01683485 RMS(Int)= 0.03464129 Iteration 3 RMS(Cart)= 0.01471273 RMS(Int)= 0.03055889 Iteration 4 RMS(Cart)= 0.01374998 RMS(Int)= 0.02673209 Iteration 5 RMS(Cart)= 0.01384365 RMS(Int)= 0.02286507 Iteration 6 RMS(Cart)= 0.01506651 RMS(Int)= 0.01863624 Iteration 7 RMS(Cart)= 0.01749550 RMS(Int)= 0.01369322 Iteration 8 RMS(Cart)= 0.02108182 RMS(Int)= 0.00768604 Iteration 9 RMS(Cart)= 0.02305440 RMS(Int)= 0.00150076 Iteration 10 RMS(Cart)= 0.00348292 RMS(Int)= 0.00105898 Iteration 11 RMS(Cart)= 0.00106115 RMS(Int)= 0.00098894 Iteration 12 RMS(Cart)= 0.00006193 RMS(Int)= 0.00098872 Iteration 13 RMS(Cart)= 0.00000053 RMS(Int)= 0.00098872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66229 0.00025 0.00000 0.00049 0.00085 2.66314 R2 2.83068 -0.00027 0.00000 -0.00065 -0.00023 2.83046 R3 2.29888 -0.00017 0.00000 0.00005 0.00005 2.29893 R4 10.18877 0.00005 0.00000 0.17269 0.17269 10.36146 R5 2.66299 0.00007 0.00000 -0.00005 -0.00026 2.66274 R6 2.82940 0.00015 0.00000 -0.00011 -0.00059 2.82881 R7 2.29865 0.00018 0.00000 0.00007 0.00007 2.29872 R8 2.54852 0.00008 0.00000 0.00021 0.00011 2.54863 R9 2.06071 0.00002 0.00000 0.00013 0.00013 2.06085 R10 2.06047 0.00003 0.00000 -0.00002 -0.00002 2.06045 R11 2.79979 0.00008 0.00000 0.00012 0.00011 2.79990 R12 2.53599 0.00005 0.00000 -0.00006 -0.00004 2.53594 R13 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 R14 2.87569 0.00006 0.00000 -0.00010 -0.00012 2.87557 R15 2.12565 0.00062 0.00000 0.00057 0.00057 2.12622 R16 2.12619 0.00000 0.00000 0.00020 0.00020 2.12639 R17 2.80009 0.00016 0.00000 0.00012 0.00011 2.80020 R18 2.12628 -0.00018 0.00000 -0.00018 -0.00018 2.12610 R19 2.12755 0.00001 0.00000 -0.00008 -0.00008 2.12747 R20 2.53622 -0.00010 0.00000 0.00004 0.00005 2.53627 R21 2.08059 -0.00001 0.00000 0.00008 0.00008 2.08067 R22 2.73674 -0.00016 0.00000 -0.00042 -0.00039 2.73635 R23 2.07881 -0.00003 0.00000 -0.00006 -0.00006 2.07875 R24 2.07877 0.00000 0.00000 -0.00002 -0.00002 2.07875 A1 1.88881 0.00018 0.00000 0.00009 -0.00115 1.88766 A2 2.04368 -0.00011 0.00000 0.00128 0.00293 2.04661 A3 3.09116 0.00012 0.00000 0.05065 0.04913 3.14029 A4 2.35065 -0.00007 0.00000 -0.00135 -0.00179 2.34886 A5 1.20430 -0.00006 0.00000 0.05100 0.04846 1.25277 A6 1.14659 -0.00001 0.00000 -0.05250 -0.05043 1.09616 A7 1.87720 -0.00017 0.00000 -0.00008 0.00078 1.87798 A8 1.88940 0.00001 0.00000 -0.00008 -0.00029 1.88910 A9 2.04269 0.00001 0.00000 -0.00011 0.00000 2.04269 A10 2.35109 -0.00001 0.00000 0.00019 0.00030 2.35139 A11 1.88449 0.00002 0.00000 0.00012 0.00001 1.88450 A12 2.12330 -0.00002 0.00000 -0.00019 -0.00014 2.12316 A13 2.27539 0.00000 0.00000 0.00007 0.00013 2.27552 A14 1.88486 -0.00004 0.00000 -0.00003 0.00067 1.88553 A15 2.12374 -0.00004 0.00000 0.00010 -0.00025 2.12349 A16 2.27459 0.00009 0.00000 -0.00007 -0.00042 2.27416 A17 2.15203 0.00003 0.00000 0.00094 0.00089 2.15292 A18 2.01212 0.00000 0.00000 -0.00032 -0.00030 2.01182 A19 2.11903 -0.00003 0.00000 -0.00061 -0.00058 2.11844 A20 2.02145 0.00002 0.00000 0.00046 0.00039 2.02183 A21 1.88777 -0.00046 0.00000 0.00079 0.00081 1.88858 A22 1.89006 0.00005 0.00000 -0.00158 -0.00156 1.88850 A23 1.90011 0.00051 0.00000 0.00072 0.00075 1.90086 A24 1.90220 -0.00020 0.00000 -0.00013 -0.00010 1.90210 A25 1.85527 0.00008 0.00000 -0.00034 -0.00035 1.85492 A26 2.02227 -0.00019 0.00000 0.00075 0.00065 2.02292 A27 1.90107 0.00010 0.00000 0.00036 0.00039 1.90146 A28 1.90363 0.00003 0.00000 -0.00045 -0.00043 1.90321 A29 1.89087 -0.00005 0.00000 -0.00089 -0.00086 1.89001 A30 1.88069 0.00018 0.00000 0.00072 0.00075 1.88144 A31 1.85855 -0.00008 0.00000 -0.00059 -0.00061 1.85794 A32 2.15137 0.00014 0.00000 0.00086 0.00080 2.15217 A33 2.01240 -0.00006 0.00000 -0.00041 -0.00039 2.01201 A34 2.11939 -0.00008 0.00000 -0.00043 -0.00040 2.11899 A35 2.10618 0.00001 0.00000 -0.00005 -0.00007 2.10611 A36 2.12710 -0.00001 0.00000 0.00003 0.00004 2.12714 A37 2.04989 0.00000 0.00000 0.00003 0.00004 2.04993 A38 2.10654 -0.00004 0.00000 -0.00008 -0.00009 2.10645 A39 2.12654 0.00005 0.00000 0.00017 0.00018 2.12672 A40 2.05010 -0.00001 0.00000 -0.00009 -0.00008 2.05002 A41 2.83771 -0.00007 0.00000 0.02204 0.02204 2.85975 D1 -0.00613 0.00001 0.00000 0.00177 0.00403 -0.00209 D2 3.12651 0.00023 0.00000 0.00377 0.00325 3.12976 D3 -0.28301 0.00005 0.00000 -0.17258 -0.17187 -0.45488 D4 0.00246 0.00007 0.00000 -0.00047 -0.00314 -0.00068 D5 -3.13969 0.00005 0.00000 0.00102 -0.00183 -3.14152 D6 -3.12792 -0.00021 0.00000 -0.00300 -0.00220 -3.13012 D7 0.01312 -0.00022 0.00000 -0.00151 -0.00089 0.01223 D8 3.12929 0.00011 0.00000 0.00558 0.01102 3.14031 D9 -0.01286 0.00009 0.00000 0.00706 0.01233 -0.00052 D10 0.34725 0.00007 0.00000 0.19465 0.19538 0.54263 D11 0.06542 0.00012 0.00000 0.02268 0.02425 0.08967 D12 -3.05591 -0.00013 0.00000 0.01650 0.01420 -3.04171 D13 0.00735 -0.00008 0.00000 -0.00234 -0.00346 0.00389 D14 -3.13348 -0.00002 0.00000 -0.00273 -0.00351 -3.13699 D15 -0.00592 0.00012 0.00000 0.00209 0.00152 -0.00440 D16 3.13410 0.00009 0.00000 0.00176 0.00254 3.13664 D17 3.13472 0.00005 0.00000 0.00257 0.00158 3.13630 D18 -0.00845 0.00001 0.00000 0.00224 0.00260 -0.00585 D19 0.00205 -0.00012 0.00000 -0.00096 0.00096 0.00301 D20 -3.13892 -0.00010 0.00000 -0.00262 -0.00050 -3.13942 D21 -3.13778 -0.00007 0.00000 -0.00060 -0.00018 -3.13796 D22 0.00443 -0.00006 0.00000 -0.00225 -0.00164 0.00279 D23 -0.08364 -0.00021 0.00000 0.01846 0.01847 -0.06517 D24 2.05382 0.00012 0.00000 0.02035 0.02035 2.07418 D25 -2.22564 0.00000 0.00000 0.01955 0.01956 -2.20608 D26 3.06243 -0.00008 0.00000 0.01650 0.01649 3.07892 D27 -1.08329 0.00025 0.00000 0.01838 0.01838 -1.06491 D28 0.92043 0.00014 0.00000 0.01758 0.01759 0.93801 D29 0.00176 0.00012 0.00000 -0.00080 -0.00080 0.00097 D30 -3.13947 0.00014 0.00000 -0.00115 -0.00115 -3.14062 D31 3.13862 -0.00003 0.00000 0.00129 0.00129 3.13991 D32 -0.00262 -0.00001 0.00000 0.00093 0.00093 -0.00168 D33 0.12328 0.00014 0.00000 -0.02724 -0.02723 0.09605 D34 2.25964 0.00002 0.00000 -0.02760 -0.02760 2.23203 D35 -2.00166 0.00000 0.00000 -0.02836 -0.02834 -2.03000 D36 -2.00764 0.00032 0.00000 -0.02917 -0.02917 -2.03680 D37 0.12872 0.00021 0.00000 -0.02953 -0.02953 0.09918 D38 2.15061 0.00019 0.00000 -0.03029 -0.03028 2.12033 D39 2.25887 0.00006 0.00000 -0.02910 -0.02910 2.22976 D40 -1.88797 -0.00006 0.00000 -0.02946 -0.02947 -1.91744 D41 0.13392 -0.00008 0.00000 -0.03022 -0.03021 0.10371 D42 2.71498 -0.00005 0.00000 -0.20814 -0.20811 2.50688 D43 -1.35824 0.00001 0.00000 -0.20655 -0.20658 -1.56482 D44 0.68850 0.00007 0.00000 -0.20651 -0.20651 0.48199 D45 -0.09451 -0.00001 0.00000 0.02127 0.02128 -0.07323 D46 3.05530 0.00002 0.00000 0.01927 0.01928 3.07458 D47 -2.23624 0.00003 0.00000 0.02098 0.02099 -2.21525 D48 0.91356 0.00006 0.00000 0.01898 0.01899 0.93255 D49 2.04261 0.00005 0.00000 0.02176 0.02175 2.06436 D50 -1.09077 0.00008 0.00000 0.01976 0.01975 -1.07102 D51 0.01308 -0.00009 0.00000 -0.00374 -0.00374 0.00935 D52 -3.13460 0.00004 0.00000 -0.00224 -0.00224 -3.13684 D53 -3.13721 -0.00012 0.00000 -0.00162 -0.00162 -3.13883 D54 -0.00171 0.00001 0.00000 -0.00012 -0.00012 -0.00183 D55 0.03773 0.00004 0.00000 -0.00749 -0.00749 0.03024 D56 -3.10420 0.00002 0.00000 -0.00715 -0.00715 -3.11135 D57 -3.09803 -0.00008 0.00000 -0.00892 -0.00892 -3.10696 D58 0.04322 -0.00010 0.00000 -0.00858 -0.00858 0.03463 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.642301 0.001800 NO RMS Displacement 0.160326 0.001200 NO Predicted change in Energy= 6.820532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.628552 -1.777787 0.265894 2 8 0 -5.863497 -2.455810 0.230607 3 6 0 -6.602294 -1.939372 -0.852407 4 6 0 -5.775152 -0.888586 -1.525107 5 6 0 -4.605647 -0.790847 -0.860547 6 1 0 -6.138689 -0.346590 -2.398827 7 1 0 -3.745706 -0.144364 -1.037767 8 8 0 -7.710068 -2.406094 -1.038704 9 8 0 -3.851106 -2.081636 1.150894 10 6 0 1.676931 1.899328 1.478909 11 6 0 1.026678 1.567951 0.189480 12 6 0 1.929977 0.955187 -0.870753 13 6 0 3.315067 0.648639 -0.442632 14 6 0 3.797413 0.959600 0.770615 15 6 0 2.960490 1.618322 1.751628 16 1 0 1.458661 0.005717 -1.247821 17 1 0 0.175741 0.861461 0.396192 18 1 0 0.563837 2.507248 -0.222412 19 1 0 1.029990 2.398425 2.216965 20 1 0 3.939840 0.145494 -1.196818 21 1 0 4.831737 0.724666 1.062236 22 1 0 3.418175 1.874927 2.718450 23 1 0 1.988712 1.653708 -1.751698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409272 0.000000 3 C 2.274283 1.409060 0.000000 4 C 2.305006 2.355107 1.496944 0.000000 5 C 1.497813 2.354762 2.303426 1.348679 0.000000 6 H 3.380766 3.382080 2.267884 1.090553 2.216729 7 H 2.268704 3.381803 3.378832 2.215856 1.090342 8 O 3.404774 2.241305 1.216429 2.506655 3.504025 9 O 1.216541 2.244248 3.406242 3.505182 2.506265 10 C 7.399439 8.796791 9.418928 8.504711 7.223634 11 C 6.571257 7.979151 8.460972 7.432313 6.195932 12 C 7.195514 8.578236 9.009909 7.949635 6.764845 13 C 8.336105 9.712718 10.257669 9.282613 8.061296 14 C 8.873833 10.261082 10.917515 10.015994 8.737058 15 C 8.445977 9.837419 10.530196 9.660902 8.359067 16 H 6.521225 7.865040 8.301729 7.294156 6.128648 17 H 5.483050 6.892322 7.439450 6.493627 5.212599 18 H 6.749879 8.133129 8.457112 7.308316 6.165080 19 H 7.298392 8.661950 9.299961 8.433119 7.169585 20 H 8.902578 10.242546 10.751832 9.775386 8.603207 21 H 9.818020 11.189060 11.895378 11.036441 9.749775 22 H 9.170996 10.540117 11.300871 10.495811 9.181356 23 H 7.722307 9.081567 9.355444 8.172649 7.089117 6 7 8 9 10 6 H 0.000000 7 H 2.760389 0.000000 8 O 2.925872 4.564164 0.000000 9 O 4.565516 2.924785 4.448730 0.000000 10 C 9.009156 6.317857 10.629712 6.820180 0.000000 11 C 7.855398 5.216685 9.676373 6.167380 1.481643 12 C 8.314626 5.783622 10.210626 6.835955 2.544866 13 C 9.705189 7.130046 11.456016 7.832482 2.817807 14 C 10.510833 7.835025 12.125331 8.239755 2.425121 15 C 10.192263 7.474012 11.740643 7.774858 1.341963 16 H 7.692116 5.210765 9.482940 6.189063 3.326930 17 H 7.010246 4.294842 8.655740 5.044491 2.122031 18 H 7.602962 5.125233 9.657368 6.514257 2.122036 19 H 8.957154 6.313979 10.491492 6.710630 1.101070 20 H 10.161876 7.692655 11.927111 8.436273 3.918699 21 H 11.553216 8.873430 13.096278 9.125512 3.392086 22 H 11.065953 8.337139 12.501245 8.423424 2.137519 23 H 8.394916 6.051968 10.538344 7.515405 3.254897 11 12 13 14 15 11 C 0.000000 12 C 1.521685 0.000000 13 C 2.545865 1.481800 0.000000 14 C 2.895648 2.486247 1.342134 0.000000 15 C 2.486458 2.894579 2.425034 1.448012 0.000000 16 H 2.166338 1.125084 2.123187 3.233225 3.721920 17 H 1.125145 2.165936 3.256423 3.642297 3.188240 18 H 1.125236 2.166929 3.327491 3.719856 3.229702 19 H 2.190979 3.525182 3.918773 3.438134 2.133525 20 H 3.525864 2.191225 1.101041 2.133974 3.438267 21 H 3.993909 3.494252 2.137919 1.100029 2.185280 22 H 3.494164 3.992872 3.392175 2.185338 1.100030 23 H 2.168188 1.125810 2.117318 3.180448 3.635781 16 17 18 19 20 16 H 0.000000 17 H 2.254099 0.000000 18 H 2.847777 1.800529 0.000000 19 H 4.232440 2.531247 2.485900 0.000000 20 H 2.485637 4.149546 4.233763 5.019644 0.000000 21 H 4.151012 4.705383 4.800301 4.311397 2.496847 22 H 4.802598 4.115018 4.146775 2.495789 4.311889 23 H 1.802976 2.920266 2.257768 4.150185 2.527747 21 22 23 21 H 0.000000 22 H 2.462580 0.000000 23 H 4.106597 4.698353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.055932 -0.693768 -0.239699 2 8 0 -4.442489 -0.868701 -0.421097 3 6 0 -5.083096 0.298639 0.039759 4 6 0 -4.033228 1.247742 0.527430 5 6 0 -2.831176 0.658392 0.364116 6 1 0 -4.290537 2.228198 0.929677 7 1 0 -1.830058 1.021683 0.597845 8 8 0 -6.296936 0.328913 -0.033549 9 8 0 -2.330291 -1.612110 -0.571458 10 6 0 4.214494 -0.736095 1.135366 11 6 0 3.347433 0.401672 0.749416 12 6 0 3.863769 1.273948 -0.385511 13 6 0 5.104041 0.806803 -1.048256 14 6 0 5.798575 -0.266587 -0.639870 15 6 0 5.350677 -1.048822 0.493372 16 1 0 3.060291 1.369702 -1.167219 17 1 0 2.337899 -0.006096 0.465660 18 1 0 3.184048 1.043488 1.659104 19 1 0 3.862547 -1.323997 1.997259 20 1 0 5.432060 1.408681 -1.909905 21 1 0 6.719513 -0.590041 -1.147133 22 1 0 5.975621 -1.900323 0.800709 23 1 0 4.052996 2.312352 0.006097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1799119 0.1405408 0.1373259 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1980234341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999351 0.035969 0.002001 0.000319 Ang= 4.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936654068487E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 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 -0.000668112 0.001206592 0.000067463 2 8 0.000426483 -0.000579338 0.000776424 3 6 0.000181681 -0.000166721 -0.000054426 4 6 0.000107304 0.000235816 -0.000089134 5 6 0.000345045 -0.000218584 -0.000326794 6 1 -0.000017687 0.000087188 0.000083502 7 1 0.000080431 0.000003131 0.000021381 8 8 -0.000090980 -0.000069204 -0.000024128 9 8 -0.000413269 -0.000502335 -0.000472179 10 6 -0.000097129 0.000417460 -0.000086028 11 6 0.000041237 -0.000169451 -0.000452400 12 6 0.000160470 0.000403068 -0.000284673 13 6 -0.000034589 -0.000189589 0.000336044 14 6 -0.000094120 -0.000265249 -0.000062342 15 6 0.000066200 0.000047969 -0.000025187 16 1 0.000046333 0.000038916 -0.000014956 17 1 -0.000088870 -0.000196297 0.000703100 18 1 0.000124222 0.000044062 -0.000086101 19 1 -0.000061680 -0.000161131 0.000075670 20 1 0.000023135 0.000093949 -0.000029208 21 1 0.000020486 0.000088656 -0.000053559 22 1 -0.000025050 -0.000101464 0.000046878 23 1 -0.000031541 -0.000047443 -0.000049348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206592 RMS 0.000287473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619034 RMS 0.000156828 Search for a saddle point. Step number 106 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 100 101 102 103 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00006 0.00001 0.00514 0.00751 0.01018 Eigenvalues --- 0.01299 0.01505 0.02158 0.02606 0.02954 Eigenvalues --- 0.03140 0.03553 0.03927 0.04139 0.04311 Eigenvalues --- 0.05437 0.06356 0.06839 0.07339 0.08048 Eigenvalues --- 0.09631 0.10084 0.11118 0.11492 0.11726 Eigenvalues --- 0.12110 0.12469 0.13202 0.15507 0.16054 Eigenvalues --- 0.18203 0.18480 0.21463 0.21850 0.23981 Eigenvalues --- 0.28719 0.30117 0.31075 0.32121 0.33262 Eigenvalues --- 0.34489 0.35103 0.35682 0.35944 0.36553 Eigenvalues --- 0.36993 0.37354 0.38686 0.41512 0.43973 Eigenvalues --- 0.44891 0.46940 0.51600 0.54216 0.58477 Eigenvalues --- 0.71750 0.76122 0.79244 0.91975 1.18583 Eigenvalues --- 1.35030 3.16992 6.06704 Eigenvectors required to have negative eigenvalues: D10 D42 D43 D44 R4 1 0.35937 0.35469 0.34413 0.34349 -0.26630 D11 A41 D12 D3 A3 1 0.22538 0.18786 0.17487 -0.16533 0.15087 RFO step: Lambda0=9.576232893D-06 Lambda=-2.28118318D-05. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 4.26D+00 SP=-4.36D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.26D+00 SP=-4.17D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.26D+00 SP=-3.80D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.26D+00 SP=-3.48D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.26D+00 SP=-3.30D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.29D+00 SP=-3.45D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.32D+00 SP=-3.59D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.35D+00 SP=-3.73D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.38D+00 SP=-3.86D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.41D+00 SP=-4.00D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04856835 RMS(Int)= 0.42347925 XScale= 0.16131399 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00971367 RMS(Int)= 0.42914041 XScale= 0.15952086 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00194273 RMS(Int)= 0.06317931 XScale=126.23533459 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00194273 RMS(Int)= 0.06270390 XScale= 64.74454673 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00194272 RMS(Int)= 0.06328019 XScale= 26.27498806 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00194271 RMS(Int)= 0.42936908 XScale= 0.15945372 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00189609 RMS(Int)= 0.42936915 XScale= 0.15945429 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00037922 RMS(Int)= 0.42766916 XScale= 0.16016159 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00007584 RMS(Int)= 0.06425600 XScale= 14.56610719 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00007584 RMS(Int)= 0.07511894 XScale= 2.74895195 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00007584 RMS(Int)= 0.42263059 XScale= 0.16223785 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00007580 RMS(Int)= 0.42262396 XScale= 0.16224062 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.13360826 XScale= 0.67209784 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.07802218 XScale= 2.31825622 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.08241169 XScale= 1.89195880 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.08964801 XScale= 1.47176111 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.10313935 XScale= 1.06210676 RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.13294917 XScale= 0.67730036 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.13294684 XScale= 0.67731888 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.10723201 XScale= 0.98256724 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.10390627 XScale= 1.04613382 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.10469766 XScale= 1.03019701 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.10551453 XScale= 1.01429780 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.10635798 XScale= 0.99843772 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.10635798 XScale= 0.99843774 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.10568104 XScale= 1.01112305 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00029 0.00000 -0.00092 -0.00002 2.66312 R2 2.83046 -0.00004 0.00000 -0.00025 0.00003 2.83049 R3 2.29893 -0.00048 0.00000 -0.00027 0.00003 2.29896 R4 10.36146 0.00005 0.00000 0.25889 0.00639 10.36785 R5 2.66274 0.00015 0.00000 0.00019 0.00005 2.66278 R6 2.82881 0.00035 0.00000 0.00119 0.00004 2.82886 R7 2.29872 0.00011 0.00000 0.00002 0.00000 2.29872 R8 2.54863 -0.00010 0.00000 -0.00030 0.00001 2.54865 R9 2.06085 -0.00002 0.00000 -0.00012 0.00003 2.06088 R10 2.06045 0.00006 0.00000 0.00021 0.00001 2.06046 R11 2.79990 -0.00002 0.00000 -0.00029 0.00000 2.79990 R12 2.53594 0.00005 0.00000 0.00005 0.00001 2.53596 R13 2.08072 0.00001 0.00000 0.00005 0.00001 2.08073 R14 2.87557 0.00010 0.00000 -0.00015 0.00001 2.87557 R15 2.12622 0.00036 0.00000 0.00021 0.00001 2.12622 R16 2.12639 0.00002 0.00000 0.00099 0.00003 2.12642 R17 2.80020 0.00004 0.00000 -0.00033 0.00001 2.80020 R18 2.12610 -0.00005 0.00000 0.00058 0.00002 2.12612 R19 2.12747 0.00001 0.00000 -0.00007 0.00000 2.12747 R20 2.53627 -0.00015 0.00000 -0.00011 0.00001 2.53627 R21 2.08067 -0.00001 0.00000 0.00014 0.00001 2.08068 R22 2.73635 0.00002 0.00000 0.00006 0.00001 2.73636 R23 2.07875 -0.00001 0.00000 0.00001 0.00001 2.07876 R24 2.07875 0.00001 0.00000 0.00002 0.00001 2.07876 A1 1.88766 0.00052 0.00000 0.00158 0.00003 1.88769 A2 2.04661 -0.00062 0.00000 -0.00486 -0.00012 2.04648 A3 3.14029 0.00035 0.00000 0.05259 0.00130 3.14159 A4 2.34886 0.00010 0.00000 0.00332 0.00009 2.34896 A5 1.25277 -0.00021 0.00000 0.04582 0.00114 1.25390 A6 1.09616 0.00031 0.00000 -0.04277 -0.00105 1.09511 A7 1.87798 -0.00039 0.00000 -0.00114 -0.00003 1.87795 A8 1.88910 0.00015 0.00000 0.00046 0.00002 1.88912 A9 2.04269 -0.00009 0.00000 -0.00003 0.00000 2.04269 A10 2.35139 -0.00006 0.00000 -0.00042 -0.00002 2.35137 A11 1.88450 -0.00007 0.00000 -0.00028 -0.00002 1.88448 A12 2.12316 0.00006 0.00000 -0.00005 0.00000 2.12317 A13 2.27552 0.00001 0.00000 0.00033 0.00002 2.27554 A14 1.88553 -0.00020 0.00000 -0.00060 0.00000 1.88553 A15 2.12349 0.00005 0.00000 -0.00064 -0.00002 2.12347 A16 2.27416 0.00015 0.00000 0.00124 0.00002 2.27419 A17 2.15292 -0.00006 0.00000 0.00033 0.00001 2.15293 A18 2.01182 0.00003 0.00000 -0.00022 -0.00001 2.01181 A19 2.11844 0.00004 0.00000 -0.00010 0.00000 2.11844 A20 2.02183 0.00010 0.00000 0.00145 0.00004 2.02187 A21 1.88858 -0.00044 0.00000 0.00160 0.00004 1.88862 A22 1.88850 0.00004 0.00000 -0.00266 -0.00007 1.88843 A23 1.90086 0.00038 0.00000 0.00376 0.00009 1.90095 A24 1.90210 -0.00018 0.00000 -0.00124 -0.00003 1.90207 A25 1.85492 0.00010 0.00000 -0.00337 -0.00009 1.85484 A26 2.02292 -0.00015 0.00000 0.00101 0.00002 2.02295 A27 1.90146 0.00009 0.00000 0.00071 0.00002 1.90148 A28 1.90321 0.00003 0.00000 -0.00070 -0.00002 1.90319 A29 1.89001 -0.00007 0.00000 -0.00086 -0.00002 1.88999 A30 1.88144 0.00016 0.00000 0.00057 0.00002 1.88146 A31 1.85794 -0.00005 0.00000 -0.00090 -0.00002 1.85792 A32 2.15217 0.00009 0.00000 0.00086 0.00002 2.15219 A33 2.01201 -0.00005 0.00000 -0.00066 -0.00002 2.01200 A34 2.11899 -0.00004 0.00000 -0.00018 -0.00001 2.11898 A35 2.10611 0.00003 0.00000 -0.00002 0.00000 2.10611 A36 2.12714 -0.00003 0.00000 -0.00009 0.00000 2.12714 A37 2.04993 0.00000 0.00000 0.00010 0.00000 2.04993 A38 2.10645 -0.00001 0.00000 0.00030 0.00001 2.10646 A39 2.12672 0.00001 0.00000 -0.00048 -0.00001 2.12671 A40 2.05002 0.00000 0.00000 0.00017 0.00000 2.05002 A41 2.85975 -0.00010 0.00000 0.00091 0.00002 2.85977 D1 -0.00209 -0.00002 0.00000 0.00439 0.00011 -0.00199 D2 3.12976 0.00021 0.00000 0.00819 0.00020 3.12996 D3 -0.45488 0.00005 0.00000 -0.20415 0.49385 0.03898 D4 -0.00068 0.00009 0.00000 -0.00148 -0.00004 -0.00072 D5 -3.14152 0.00003 0.00000 -0.00131 -0.00003 -3.14155 D6 -3.13012 -0.00019 0.00000 -0.00616 -0.00015 -3.13027 D7 0.01223 -0.00025 0.00000 -0.00598 -0.00015 0.01208 D8 3.14031 0.00025 0.00000 0.02249 0.00056 3.14087 D9 -0.00052 0.00019 0.00000 0.02266 0.00057 0.00004 D10 0.54263 0.00005 0.00000 0.20835 -0.49375 0.04889 D11 0.08967 0.00017 0.00000 0.00730 0.00018 0.08985 D12 -3.04171 -0.00019 0.00000 -0.01545 -0.00038 -3.04210 D13 0.00389 -0.00004 0.00000 -0.00552 -0.00014 0.00375 D14 -3.13699 0.00001 0.00000 -0.00721 -0.00018 -3.13717 D15 -0.00440 0.00010 0.00000 0.00467 0.00012 -0.00428 D16 3.13664 0.00008 0.00000 0.00651 0.00016 3.13680 D17 3.13630 0.00004 0.00000 0.00679 0.00017 3.13646 D18 -0.00585 0.00001 0.00000 0.00863 0.00021 -0.00564 D19 0.00301 -0.00012 0.00000 -0.00189 -0.00005 0.00297 D20 -3.13942 -0.00004 0.00000 -0.00209 -0.00005 -3.13947 D21 -3.13796 -0.00009 0.00000 -0.00395 -0.00010 -3.13806 D22 0.00279 -0.00002 0.00000 -0.00415 -0.00010 0.00269 D23 -0.06517 -0.00014 0.00000 0.03514 0.00087 -0.06431 D24 2.07418 0.00008 0.00000 0.04235 0.00105 2.07522 D25 -2.20608 -0.00001 0.00000 0.03785 0.00093 -2.20515 D26 3.07892 -0.00002 0.00000 0.03286 0.00081 3.07973 D27 -1.06491 0.00020 0.00000 0.04007 0.00099 -1.06392 D28 0.93801 0.00011 0.00000 0.03557 0.00088 0.93889 D29 0.00097 0.00009 0.00000 -0.00413 -0.00010 0.00086 D30 -3.14062 0.00012 0.00000 -0.00335 -0.00008 -3.14071 D31 3.13991 -0.00004 0.00000 -0.00172 -0.00004 3.13987 D32 -0.00168 -0.00001 0.00000 -0.00095 -0.00002 -0.00171 D33 0.09605 0.00009 0.00000 -0.04784 -0.00118 0.09487 D34 2.23203 -0.00004 0.00000 -0.04769 -0.00117 2.23086 D35 -2.03000 -0.00003 0.00000 -0.04875 -0.00120 -2.03121 D36 -2.03680 0.00031 0.00000 -0.05395 -0.00133 -2.03814 D37 0.09918 0.00018 0.00000 -0.05380 -0.00133 0.09786 D38 2.12033 0.00018 0.00000 -0.05486 -0.00136 2.11897 D39 2.22976 0.00007 0.00000 -0.05131 -0.00127 2.22850 D40 -1.91744 -0.00006 0.00000 -0.05116 -0.00126 -1.91869 D41 0.10371 -0.00005 0.00000 -0.05222 -0.00129 0.10242 D42 2.50688 -0.00006 0.00000 -0.31874 -0.00787 2.49901 D43 -1.56482 0.00002 0.00000 -0.31335 -0.00773 -1.57255 D44 0.48199 0.00006 0.00000 -0.31471 -0.00777 0.47423 D45 -0.07323 0.00000 0.00000 0.03474 0.00086 -0.07237 D46 3.07458 0.00001 0.00000 0.03112 0.00077 3.07534 D47 -2.21525 0.00004 0.00000 0.03377 0.00083 -2.21442 D48 0.93255 0.00005 0.00000 0.03015 0.00074 0.93329 D49 2.06436 0.00006 0.00000 0.03497 0.00086 2.06522 D50 -1.07102 0.00007 0.00000 0.03134 0.00077 -1.07025 D51 0.00935 -0.00005 0.00000 -0.00368 -0.00009 0.00925 D52 -3.13684 0.00003 0.00000 -0.00469 -0.00012 -3.13696 D53 -3.13883 -0.00006 0.00000 0.00016 0.00000 -3.13882 D54 -0.00183 0.00001 0.00000 -0.00085 -0.00002 -0.00185 D55 0.03024 0.00001 0.00000 -0.01330 -0.00033 0.02991 D56 -3.11135 -0.00001 0.00000 -0.01404 -0.00035 -3.11170 D57 -3.10696 -0.00006 0.00000 -0.01233 -0.00030 -3.10726 D58 0.03463 -0.00009 0.00000 -0.01307 -0.00032 0.03431 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.020643 0.001800 NO RMS Displacement 0.005992 0.001200 NO Predicted change in Energy= 1.031403D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.629148 -1.781883 0.261442 2 8 0 -5.864096 -2.459964 0.227890 3 6 0 -6.607024 -1.938989 -0.850146 4 6 0 -5.782642 -0.885035 -1.521325 5 6 0 -4.610654 -0.789991 -0.860746 6 1 0 -6.149613 -0.339223 -2.391247 7 1 0 -3.751484 -0.142582 -1.038346 8 8 0 -7.715345 -2.405220 -1.034422 9 8 0 -3.848334 -2.089638 1.142137 10 6 0 1.676037 1.898936 1.477148 11 6 0 1.029108 1.565424 0.186596 12 6 0 1.935612 0.953078 -0.871146 13 6 0 3.320698 0.650416 -0.440247 14 6 0 3.800045 0.963546 0.773635 15 6 0 2.959689 1.620985 1.752581 16 1 0 1.467145 0.001908 -1.247519 17 1 0 0.178659 0.857976 0.392055 18 1 0 0.565827 2.503717 -0.227128 19 1 0 1.026503 2.396993 2.213634 20 1 0 3.948106 0.148208 -1.192878 21 1 0 4.834409 0.731385 1.067350 22 1 0 3.414866 1.879200 2.720163 23 1 0 1.994173 1.650340 -1.753101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409261 0.000000 3 C 2.274270 1.409084 0.000000 4 C 2.305026 2.355163 1.496966 0.000000 5 C 1.497831 2.354794 2.303432 1.348686 0.000000 6 H 3.380805 3.382151 2.267922 1.090570 2.216759 7 H 2.268711 3.381825 3.378847 2.215876 1.090346 8 O 3.404765 2.241328 1.216431 2.506667 3.504030 9 O 1.216556 2.244167 3.406208 3.505232 2.506343 10 C 7.401467 8.798537 9.420990 8.507245 7.226241 11 C 6.574643 7.982589 8.465593 7.437855 6.200954 12 C 7.201308 8.584415 9.018931 7.960706 6.774364 13 C 8.343171 9.720150 10.268043 9.295006 8.072047 14 C 8.879809 10.267126 10.925587 10.025566 8.745625 15 C 8.449465 9.840631 10.534211 9.665762 8.363754 16 H 6.528680 7.873039 8.313675 7.308970 6.141363 17 H 5.486431 6.895692 7.443895 6.498940 5.217551 18 H 6.752246 8.135667 8.460235 7.311747 6.168139 19 H 7.297975 8.661037 9.298291 8.431256 7.168419 20 H 8.911205 10.251851 10.764972 9.790961 8.616432 21 H 9.824709 11.195866 11.904372 11.046982 9.759168 22 H 9.173603 10.542244 11.303271 10.498827 9.184578 23 H 7.727025 9.086877 9.363717 8.182952 7.097553 6 7 8 9 10 6 H 0.000000 7 H 2.760441 0.000000 8 O 2.925890 4.564180 0.000000 9 O 4.565593 2.924879 4.448683 0.000000 10 C 9.011916 6.320877 10.631641 6.821996 0.000000 11 C 7.861742 5.222244 9.681031 6.169440 1.481645 12 C 8.327762 5.794091 10.219873 6.838528 2.544899 13 C 9.719701 7.141592 11.466656 7.836253 2.817822 14 C 10.521852 7.844258 12.133501 8.243508 2.425138 15 C 10.197701 7.479257 11.744533 7.777567 1.341970 16 H 7.709701 5.224818 9.495146 6.191877 3.326583 17 H 7.016202 4.300371 8.660173 5.046556 2.122066 18 H 7.606763 5.128367 9.660600 6.516028 2.121999 19 H 8.954800 6.313000 10.489567 6.711334 1.101076 20 H 10.180256 7.706628 11.940736 8.440659 3.918722 21 H 11.565329 8.883430 13.105421 9.129830 3.392112 22 H 11.069199 8.340897 12.503390 8.425908 2.137523 23 H 8.407547 6.061190 10.546981 7.516963 3.255383 11 12 13 14 15 11 C 0.000000 12 C 1.521688 0.000000 13 C 2.545890 1.481804 0.000000 14 C 2.895680 2.486267 1.342138 0.000000 15 C 2.486471 2.894612 2.425042 1.448019 0.000000 16 H 2.166366 1.125096 2.123184 3.232991 3.721518 17 H 1.125149 2.166011 3.257026 3.642963 3.188627 18 H 1.125251 2.166922 3.327080 3.719384 3.229402 19 H 2.190981 3.525229 3.918795 3.438154 2.133534 20 H 3.525904 2.191223 1.101047 2.133980 3.438280 21 H 3.993953 3.494273 2.137926 1.100035 2.185293 22 H 3.494175 3.992918 3.392193 2.185350 1.100034 23 H 2.168175 1.125810 2.117334 3.180763 3.636329 16 17 18 19 20 16 H 0.000000 17 H 2.254163 0.000000 18 H 2.848266 1.800486 0.000000 19 H 4.232042 2.530921 2.486148 0.000000 20 H 2.485871 4.150242 4.233309 5.019673 0.000000 21 H 4.150810 4.706172 4.799753 4.311423 2.496850 22 H 4.802118 4.115339 4.146513 2.495788 4.311910 23 H 1.802970 2.919867 2.257657 4.150766 2.527470 21 22 23 21 H 0.000000 22 H 2.462594 0.000000 23 H 4.106868 4.699025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.057768 -0.691671 -0.241051 2 8 0 -4.444142 -0.868992 -0.421442 3 6 0 -5.086483 0.296791 0.041014 4 6 0 -4.037943 1.247317 0.528837 5 6 0 -2.834956 0.660307 0.363935 6 1 0 -4.296721 2.226883 0.932356 7 1 0 -1.834291 1.025162 0.597185 8 8 0 -6.300429 0.325004 -0.031411 9 8 0 -2.330812 -1.608384 -0.574488 10 6 0 4.213785 -0.730003 1.139080 11 6 0 3.349100 0.406668 0.744657 12 6 0 3.869034 1.271695 -0.394172 13 6 0 5.110970 0.799961 -1.050529 14 6 0 5.803390 -0.271740 -0.634179 15 6 0 5.351442 -1.047388 0.501986 16 1 0 3.067817 1.362982 -1.178748 17 1 0 2.339559 -0.001327 0.461237 18 1 0 3.184701 1.053961 1.650292 19 1 0 3.858754 -1.312916 2.003101 20 1 0 5.442076 1.396837 -1.914481 21 1 0 6.725570 -0.598729 -1.136910 22 1 0 5.974583 -1.897906 0.815660 23 1 0 4.057586 2.312418 -0.008436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1825549 0.1403453 0.1371713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1520120055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001529 0.000069 0.000025 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936657153390E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9979 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 -0.000648624 0.001190577 0.000090947 2 8 0.000408590 -0.000565284 0.000734789 3 6 0.000184635 -0.000166485 -0.000051282 4 6 0.000107364 0.000226569 -0.000073458 5 6 0.000337824 -0.000226399 -0.000317389 6 1 -0.000011675 0.000077580 0.000092917 7 1 0.000076985 0.000002426 0.000021203 8 8 -0.000083748 -0.000064858 -0.000020493 9 8 -0.000420356 -0.000477447 -0.000495165 10 6 -0.000090177 0.000407709 -0.000086174 11 6 0.000036566 -0.000154777 -0.000453376 12 6 0.000157081 0.000396567 -0.000280939 13 6 -0.000036031 -0.000187455 0.000338581 14 6 -0.000099296 -0.000263834 -0.000061666 15 6 0.000061360 0.000046914 -0.000028922 16 1 0.000049904 0.000042090 -0.000010226 17 1 -0.000078749 -0.000200960 0.000697691 18 1 0.000127412 0.000043579 -0.000083703 19 1 -0.000057863 -0.000161180 0.000072213 20 1 0.000020541 0.000094570 -0.000026153 21 1 0.000016185 0.000091016 -0.000054831 22 1 -0.000025575 -0.000102612 0.000043427 23 1 -0.000032353 -0.000048307 -0.000047991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190577 RMS 0.000282503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673778 RMS 0.000160737 Search for a saddle point. Step number 107 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 85 100 103 104 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00006 0.00004 0.00168 0.00587 0.00828 Eigenvalues --- 0.01284 0.01538 0.02124 0.02621 0.02726 Eigenvalues --- 0.03066 0.03536 0.03817 0.04055 0.04239 Eigenvalues --- 0.05412 0.06172 0.06763 0.07141 0.07956 Eigenvalues --- 0.09568 0.09792 0.10524 0.11507 0.11614 Eigenvalues --- 0.11921 0.12465 0.13033 0.15368 0.15637 Eigenvalues --- 0.17031 0.18442 0.21472 0.21923 0.25120 Eigenvalues --- 0.29591 0.30093 0.31839 0.32364 0.33490 Eigenvalues --- 0.34600 0.35205 0.35685 0.35981 0.36550 Eigenvalues --- 0.36997 0.37340 0.38511 0.41884 0.43921 Eigenvalues --- 0.44762 0.46998 0.51242 0.53829 0.59077 Eigenvalues --- 0.72509 0.76112 0.78909 0.89014 1.18652 Eigenvalues --- 1.34618 3.31068 4.78171 Eigenvectors required to have negative eigenvalues: D3 D10 D42 D43 D44 1 -0.58972 0.51118 0.29746 0.29739 0.29529 R4 A6 A5 A3 D11 1 -0.25319 0.08731 -0.08603 -0.08538 -0.08134 RFO step: Lambda0=3.021072451D-06 Lambda=-1.48522572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041450 RMS(Int)= 0.00179566 SLEqS3 Cycle: 60 Max:0.274057E-02 RMS: 471.654 Conv:0.232036E-02 Iteration 2 RMS(Cart)= 0.00225947 RMS(Int)= 0.00042316 SLEqS3 Cycle: 691 Max:0.892120E-04 RMS:0.188823E-04 Conv:0.127329E-04 SLEqS3 Cycle: 691 Max:0.149913E-02 RMS:0.330635E-03 Conv:0.127329E-04 Iteration 3 RMS(Cart)= 0.00089444 RMS(Int)= 0.00030857 Iteration 4 RMS(Cart)= 0.00173772 RMS(Int)= 0.00004511 Iteration 5 RMS(Cart)= 0.00000940 RMS(Int)= 0.00003881 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66312 -0.00030 0.00000 -0.00080 -0.00080 2.66232 R2 2.83049 -0.00009 0.00000 -0.00028 -0.00028 2.83021 R3 2.29896 -0.00051 0.00000 -0.00036 -0.00036 2.29860 R4 10.36785 0.00004 0.00000 0.00235 0.00235 10.37020 R5 2.66278 0.00013 0.00000 0.00006 0.00006 2.66284 R6 2.82886 0.00035 0.00000 0.00113 0.00114 2.82999 R7 2.29872 0.00010 0.00000 0.00003 0.00003 2.29875 R8 2.54865 -0.00011 0.00000 -0.00006 -0.00006 2.54858 R9 2.06088 -0.00003 0.00000 -0.00012 -0.00012 2.06075 R10 2.06046 0.00006 0.00000 0.00016 0.00016 2.06062 R11 2.79990 -0.00003 0.00000 0.00004 0.00004 2.79994 R12 2.53596 0.00003 0.00000 0.00011 0.00011 2.53606 R13 2.08073 0.00001 0.00000 0.00001 0.00001 2.08074 R14 2.87557 0.00009 0.00000 0.00020 0.00020 2.87577 R15 2.12622 0.00035 0.00000 -0.00007 -0.00007 2.12615 R16 2.12642 0.00001 0.00000 0.00015 0.00015 2.12657 R17 2.80020 0.00003 0.00000 -0.00002 -0.00002 2.80019 R18 2.12612 -0.00005 0.00000 0.00015 0.00015 2.12628 R19 2.12747 0.00001 0.00000 -0.00007 -0.00007 2.12740 R20 2.53627 -0.00016 0.00000 -0.00010 -0.00010 2.53617 R21 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 R22 2.73636 0.00000 0.00000 -0.00001 -0.00001 2.73635 R23 2.07876 -0.00002 0.00000 0.00000 0.00000 2.07876 R24 2.07876 0.00000 0.00000 -0.00001 -0.00001 2.07876 A1 1.88769 0.00057 0.00000 0.00194 0.00196 1.88965 A2 2.04648 -0.00067 0.00000 -0.00300 -0.00302 2.04346 A3 3.14159 0.00047 0.00000 -0.00165 -0.00162 3.13997 A4 2.34896 0.00011 0.00000 0.00110 0.00110 2.35006 A5 1.25390 -0.00009 0.00000 -0.00359 -0.00355 1.25035 A6 1.09511 0.00020 0.00000 0.00464 0.00462 1.09973 A7 1.87795 -0.00043 0.00000 -0.00138 -0.00139 1.87656 A8 1.88912 0.00015 0.00000 0.00054 0.00054 1.88967 A9 2.04269 -0.00009 0.00000 -0.00014 -0.00014 2.04255 A10 2.35137 -0.00006 0.00000 -0.00040 -0.00040 2.35097 A11 1.88448 -0.00006 0.00000 -0.00009 -0.00009 1.88439 A12 2.12317 0.00006 0.00000 -0.00042 -0.00042 2.12275 A13 2.27554 0.00000 0.00000 0.00051 0.00050 2.27604 A14 1.88553 -0.00023 0.00000 -0.00101 -0.00102 1.88451 A15 2.12347 0.00006 0.00000 -0.00018 -0.00017 2.12330 A16 2.27419 0.00017 0.00000 0.00119 0.00119 2.27538 A17 2.15293 -0.00006 0.00000 -0.00021 -0.00021 2.15272 A18 2.01181 0.00003 0.00000 0.00000 0.00000 2.01182 A19 2.11844 0.00003 0.00000 0.00020 0.00020 2.11864 A20 2.02187 0.00010 0.00000 0.00019 0.00019 2.02206 A21 1.88862 -0.00044 0.00000 -0.00026 -0.00026 1.88836 A22 1.88843 0.00004 0.00000 -0.00021 -0.00021 1.88823 A23 1.90095 0.00037 0.00000 0.00091 0.00091 1.90186 A24 1.90207 -0.00017 0.00000 -0.00057 -0.00057 1.90150 A25 1.85484 0.00011 0.00000 -0.00009 -0.00009 1.85475 A26 2.02295 -0.00015 0.00000 -0.00019 -0.00019 2.02275 A27 1.90148 0.00009 0.00000 0.00008 0.00008 1.90156 A28 1.90319 0.00003 0.00000 0.00022 0.00022 1.90341 A29 1.88999 -0.00007 0.00000 -0.00046 -0.00046 1.88953 A30 1.88146 0.00016 0.00000 0.00022 0.00022 1.88168 A31 1.85792 -0.00005 0.00000 0.00016 0.00016 1.85808 A32 2.15219 0.00009 0.00000 0.00007 0.00007 2.15226 A33 2.01200 -0.00005 0.00000 -0.00003 -0.00003 2.01197 A34 2.11898 -0.00004 0.00000 -0.00004 -0.00004 2.11894 A35 2.10611 0.00003 0.00000 0.00003 0.00003 2.10614 A36 2.12714 -0.00003 0.00000 -0.00009 -0.00009 2.12705 A37 2.04993 0.00000 0.00000 0.00005 0.00005 2.04999 A38 2.10646 -0.00002 0.00000 0.00007 0.00007 2.10653 A39 2.12671 0.00001 0.00000 -0.00029 -0.00030 2.12641 A40 2.05002 0.00000 0.00000 0.00022 0.00022 2.05024 A41 2.85977 -0.00010 0.00000 -0.00076 -0.00076 2.85901 D1 -0.00199 -0.00007 0.00000 -0.00164 -0.00173 -0.00372 D2 3.12996 0.00021 0.00000 0.00247 0.00249 3.13245 D3 0.03898 0.00003 0.00000 -0.20463 -0.20466 -0.16568 D4 -0.00072 0.00015 0.00000 0.00277 0.00289 0.00217 D5 -3.14155 0.00009 0.00000 0.00304 0.00316 -3.13839 D6 -3.13027 -0.00021 0.00000 -0.00232 -0.00236 -3.13263 D7 0.01208 -0.00026 0.00000 -0.00206 -0.00209 0.00999 D8 3.14087 0.00013 0.00000 0.00284 0.00261 -3.13970 D9 0.00004 0.00007 0.00000 0.00311 0.00288 0.00292 D10 0.04889 0.00003 0.00000 0.20551 0.20548 0.25437 D11 0.08985 0.00013 0.00000 0.00254 0.00247 0.09232 D12 -3.04210 -0.00014 0.00000 -0.00163 -0.00154 -3.04363 D13 0.00375 -0.00002 0.00000 0.00005 0.00010 0.00385 D14 -3.13717 0.00003 0.00000 -0.00079 -0.00076 -3.13793 D15 -0.00428 0.00011 0.00000 0.00172 0.00175 -0.00253 D16 3.13680 0.00006 0.00000 0.00075 0.00072 3.13752 D17 3.13646 0.00006 0.00000 0.00278 0.00282 3.13929 D18 -0.00564 0.00000 0.00000 0.00181 0.00180 -0.00384 D19 0.00297 -0.00016 0.00000 -0.00267 -0.00275 0.00022 D20 -3.13947 -0.00009 0.00000 -0.00296 -0.00305 3.14066 D21 -3.13806 -0.00010 0.00000 -0.00159 -0.00160 -3.13966 D22 0.00269 -0.00003 0.00000 -0.00188 -0.00190 0.00078 D23 -0.06431 -0.00014 0.00000 0.00077 0.00077 -0.06354 D24 2.07522 0.00007 0.00000 0.00189 0.00189 2.07711 D25 -2.20515 -0.00001 0.00000 0.00154 0.00154 -2.20360 D26 3.07973 -0.00002 0.00000 0.00174 0.00174 3.08147 D27 -1.06392 0.00020 0.00000 0.00286 0.00286 -1.06107 D28 0.93889 0.00011 0.00000 0.00251 0.00251 0.94140 D29 0.00086 0.00009 0.00000 -0.00106 -0.00106 -0.00020 D30 -3.14071 0.00012 0.00000 0.00027 0.00027 -3.14044 D31 3.13987 -0.00004 0.00000 -0.00208 -0.00208 3.13778 D32 -0.00171 -0.00001 0.00000 -0.00076 -0.00076 -0.00246 D33 0.09487 0.00009 0.00000 0.00034 0.00034 0.09521 D34 2.23086 -0.00004 0.00000 -0.00034 -0.00034 2.23052 D35 -2.03121 -0.00003 0.00000 0.00001 0.00001 -2.03119 D36 -2.03814 0.00031 0.00000 -0.00016 -0.00016 -2.03830 D37 0.09786 0.00018 0.00000 -0.00084 -0.00084 0.09701 D38 2.11897 0.00018 0.00000 -0.00049 -0.00049 2.11848 D39 2.22850 0.00007 0.00000 -0.00025 -0.00025 2.22825 D40 -1.91869 -0.00006 0.00000 -0.00093 -0.00093 -1.91962 D41 0.10242 -0.00005 0.00000 -0.00057 -0.00057 0.10185 D42 2.49901 -0.00006 0.00000 -0.00406 -0.00406 2.49495 D43 -1.57255 0.00001 0.00000 -0.00340 -0.00340 -1.57596 D44 0.47423 0.00006 0.00000 -0.00365 -0.00365 0.47057 D45 -0.07237 0.00000 0.00000 -0.00124 -0.00124 -0.07361 D46 3.07534 0.00001 0.00000 -0.00095 -0.00095 3.07439 D47 -2.21442 0.00004 0.00000 -0.00085 -0.00085 -2.21527 D48 0.93329 0.00005 0.00000 -0.00056 -0.00056 0.93273 D49 2.06522 0.00006 0.00000 -0.00091 -0.00091 2.06431 D50 -1.07025 0.00007 0.00000 -0.00063 -0.00063 -1.07087 D51 0.00925 -0.00005 0.00000 0.00106 0.00106 0.01031 D52 -3.13696 0.00003 0.00000 0.00044 0.00044 -3.13652 D53 -3.13882 -0.00006 0.00000 0.00075 0.00075 -3.13807 D54 -0.00185 0.00001 0.00000 0.00013 0.00013 -0.00172 D55 0.02991 0.00001 0.00000 0.00014 0.00014 0.03005 D56 -3.11170 -0.00002 0.00000 -0.00114 -0.00114 -3.11284 D57 -3.10726 -0.00006 0.00000 0.00073 0.00073 -3.10653 D58 0.03431 -0.00009 0.00000 -0.00054 -0.00054 0.03377 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.017706 0.001800 NO RMS Displacement 0.003955 0.001200 NO Predicted change in Energy=-5.859344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.631193 -1.784274 0.262223 2 8 0 -5.866455 -2.460823 0.227112 3 6 0 -6.607295 -1.935543 -0.850315 4 6 0 -5.780458 -0.880861 -1.518665 5 6 0 -4.607924 -0.790949 -0.858406 6 1 0 -6.146627 -0.332146 -2.387016 7 1 0 -3.745591 -0.147275 -1.034777 8 8 0 -7.715955 -2.399895 -1.037379 9 8 0 -3.852238 -2.099008 1.141838 10 6 0 1.674016 1.898252 1.476003 11 6 0 1.028348 1.562785 0.185305 12 6 0 1.936398 0.951600 -0.871934 13 6 0 3.321727 0.651464 -0.440077 14 6 0 3.800268 0.967015 0.773439 15 6 0 2.958396 1.623609 1.751638 16 1 0 1.470065 -0.000908 -1.247812 17 1 0 0.178538 0.854742 0.391148 18 1 0 0.564172 2.500305 -0.229379 19 1 0 1.022697 2.393885 2.212555 20 1 0 3.950147 0.149236 -1.191834 21 1 0 4.834987 0.736988 1.067581 22 1 0 3.412445 1.883022 2.719424 23 1 0 1.994068 1.648366 -1.754293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408838 0.000000 3 C 2.272796 1.409117 0.000000 4 C 2.304025 2.356144 1.497567 0.000000 5 C 1.497680 2.355998 2.303833 1.348652 0.000000 6 H 3.379894 3.382813 2.268159 1.090504 2.216925 7 H 2.268539 3.382741 3.379538 2.216524 1.090432 8 O 3.403485 2.241271 1.216447 2.507040 3.504368 9 O 1.216367 2.241585 3.403782 3.504310 2.506602 10 C 7.402022 8.798863 9.417529 8.500629 7.221083 11 C 6.575647 7.983075 8.462497 7.432009 6.196528 12 C 7.204484 8.587029 9.018357 7.957766 6.772357 13 C 8.347155 9.723897 10.268709 9.293070 8.070621 14 C 8.883720 10.271032 10.926060 10.022909 8.743629 15 C 8.451857 9.843006 10.532814 9.660995 8.360121 16 H 6.533449 7.877253 8.315321 7.308746 6.141478 17 H 5.487672 6.896509 7.441402 6.493793 5.213435 18 H 6.752120 8.134750 8.455310 7.304032 6.162679 19 H 7.295703 8.658556 9.292034 8.421929 7.160856 20 H 8.915838 10.256291 10.766733 9.790434 8.616015 21 H 9.829239 11.200592 11.905737 11.045080 9.757694 22 H 9.175349 10.544127 11.301313 10.493328 9.180268 23 H 7.729389 9.088412 9.361893 8.178983 7.095011 6 7 8 9 10 6 H 0.000000 7 H 2.761830 0.000000 8 O 2.925730 4.564876 0.000000 9 O 4.564956 2.925455 4.446102 0.000000 10 C 9.003336 6.313504 10.628392 6.828561 0.000000 11 C 7.854163 5.215688 9.677842 6.176067 1.481663 12 C 8.323387 5.789564 10.218993 6.846152 2.545153 13 C 9.716367 7.137131 11.467257 7.844318 2.817941 14 C 10.517462 7.839086 12.134189 8.252095 2.425231 15 C 10.190922 7.472856 11.743465 7.785530 1.342026 16 H 7.708535 5.222057 9.496441 6.199949 3.326796 17 H 7.009609 4.293727 8.657735 5.053250 2.121857 18 H 7.596908 5.121758 9.655327 6.522162 2.121921 19 H 8.943517 6.303906 10.483627 6.715468 1.101081 20 H 10.178657 7.703050 11.942356 8.448541 3.918824 21 H 11.561711 8.878522 13.107137 9.138724 3.392208 22 H 11.061581 8.333884 12.501930 8.433325 2.137397 23 H 8.402005 6.056874 10.544522 7.523941 3.255716 11 12 13 14 15 11 C 0.000000 12 C 1.521794 0.000000 13 C 2.545819 1.481796 0.000000 14 C 2.895580 2.486262 1.342086 0.000000 15 C 2.486399 2.894686 2.425013 1.448012 0.000000 16 H 2.166581 1.125177 2.122893 3.232982 3.721678 17 H 1.125110 2.166756 3.257590 3.643580 3.188996 18 H 1.125330 2.166649 3.326667 3.718728 3.228828 19 H 2.191005 3.525495 3.918933 3.438302 2.133706 20 H 3.525839 2.191189 1.101038 2.133899 3.438222 21 H 3.993852 3.494224 2.137827 1.100035 2.185320 22 H 3.494028 3.993009 3.392258 2.185483 1.100030 23 H 2.168405 1.125773 2.117464 3.180570 3.636219 16 17 18 19 20 16 H 0.000000 17 H 2.255298 0.000000 18 H 2.848494 1.800457 0.000000 19 H 4.231940 2.529642 2.486888 0.000000 20 H 2.485253 4.150736 4.233046 5.019790 0.000000 21 H 4.150691 4.706798 4.799089 4.311593 2.496668 22 H 4.802187 4.115384 4.145979 2.495756 4.311970 23 H 1.803111 2.920429 2.257380 4.151535 2.527845 21 22 23 21 H 0.000000 22 H 2.462845 0.000000 23 H 4.106629 4.699043 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.059999 -0.693401 -0.241091 2 8 0 -4.446344 -0.868989 -0.420090 3 6 0 -5.085075 0.298503 0.043151 4 6 0 -4.033565 1.247438 0.529523 5 6 0 -2.831905 0.658805 0.361037 6 1 0 -4.290320 2.227200 0.933680 7 1 0 -1.829363 1.021852 0.589398 8 8 0 -6.299015 0.329927 -0.028296 9 8 0 -2.337365 -1.611847 -0.578442 10 6 0 4.211850 -0.727518 1.140569 11 6 0 3.347850 0.408059 0.741451 12 6 0 3.869864 1.270470 -0.398551 13 6 0 5.112957 0.796958 -1.051410 14 6 0 5.805222 -0.272949 -0.630384 15 6 0 5.351314 -1.045673 0.506982 16 1 0 3.070304 1.359404 -1.185201 17 1 0 2.338708 -0.000913 0.458173 18 1 0 3.182286 1.057982 1.645086 19 1 0 3.854209 -1.309320 2.004270 20 1 0 5.445235 1.391134 -1.916759 21 1 0 6.728484 -0.600943 -1.130467 22 1 0 5.973690 -1.895499 0.824018 23 1 0 4.057495 2.312214 -0.015237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1812272 0.1403385 0.1371661 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1586180452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000757 -0.000002 0.000107 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936726135794E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9979 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 -0.000117742 0.000660693 0.000056711 2 8 -0.000114936 -0.000126563 0.000139384 3 6 0.000032669 -0.000037087 -0.000178706 4 6 -0.000058495 -0.000102296 -0.000010829 5 6 0.000070071 -0.000212366 -0.000098739 6 1 -0.000003277 0.000074979 0.000053650 7 1 -0.000039881 0.000012068 0.000032278 8 8 -0.000082809 -0.000004432 -0.000054989 9 8 0.000265382 -0.000268432 0.000043379 10 6 -0.000011084 0.000304571 -0.000111465 11 6 0.000048249 -0.000016912 -0.000532938 12 6 0.000074956 0.000256771 -0.000146832 13 6 -0.000026582 -0.000138482 0.000253634 14 6 -0.000083359 -0.000237423 0.000005427 15 6 -0.000042340 0.000027487 0.000020320 16 1 0.000026806 0.000101802 -0.000008144 17 1 -0.000045562 -0.000254487 0.000632759 18 1 0.000115231 0.000022898 -0.000058063 19 1 -0.000024295 -0.000117987 0.000048251 20 1 0.000027614 0.000090276 -0.000036694 21 1 0.000017936 0.000095593 -0.000043737 22 1 0.000007912 -0.000089284 0.000029483 23 1 -0.000036464 -0.000041390 -0.000034138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660693 RMS 0.000168482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385539 RMS 0.000091612 Search for a saddle point. Step number 108 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 76 79 81 83 100 101 102 103 104 105 106 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00005 -0.00003 0.00027 0.00663 0.00731 Eigenvalues --- 0.01262 0.01520 0.02024 0.02422 0.02648 Eigenvalues --- 0.03028 0.03532 0.03761 0.04012 0.04224 Eigenvalues --- 0.05380 0.06035 0.06601 0.06973 0.07933 Eigenvalues --- 0.09375 0.09673 0.10387 0.11418 0.11523 Eigenvalues --- 0.11783 0.12464 0.13021 0.15223 0.15576 Eigenvalues --- 0.16875 0.18445 0.21452 0.21848 0.24851 Eigenvalues --- 0.29404 0.30075 0.31293 0.32144 0.33304 Eigenvalues --- 0.34516 0.35089 0.35669 0.35948 0.36547 Eigenvalues --- 0.36995 0.37334 0.38469 0.41628 0.43868 Eigenvalues --- 0.44728 0.46869 0.51078 0.53775 0.57879 Eigenvalues --- 0.72044 0.76112 0.78811 0.87829 1.18614 Eigenvalues --- 1.33638 3.16077 4.58264 Eigenvectors required to have negative eigenvalues: D3 D42 D44 D43 D10 1 -0.41395 0.40951 0.40595 0.40409 0.38251 R4 A3 A5 A6 D38 1 -0.33878 -0.08568 -0.08422 0.08363 0.06112 RFO step: Lambda0=4.880387073D-09 Lambda=-2.94729718D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.104 New curvilinear step failed, DQL= 4.24D+00 SP=-3.00D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.24D+00 SP=-3.27D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.24D+00 SP=-3.61D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.24D+00 SP=-3.96D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.27D+00 SP=-4.74D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.30D+00 SP=-5.65D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.33D+00 SP=-6.66D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.36D+00 SP=-7.34D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.39D+00 SP=-7.45D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.43D+00 SP=-7.56D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.06136453 RMS(Int)= 0.47411063 XScale= 0.24880635 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01227291 RMS(Int)= 0.32967413 XScale= 0.24671264 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00245458 RMS(Int)= 0.09760187 XScale=102.03131113 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00245458 RMS(Int)= 0.09541173 XScale= 28.80615758 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00245460 RMS(Int)= 0.32062009 XScale= 0.25266842 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00241532 RMS(Int)= 0.31998869 XScale= 0.25308699 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00048306 RMS(Int)= 0.09425683 XScale= 20.35270699 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00048307 RMS(Int)= 0.09191273 XScale= 12.52523099 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00048307 RMS(Int)= 0.08381421 XScale= 5.13464767 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00048309 RMS(Int)= 0.28679979 XScale= 0.27723945 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00048077 RMS(Int)= 0.28612302 XScale= 0.27778117 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00009615 RMS(Int)= 0.07906620 XScale= 3.71878788 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00009616 RMS(Int)= 0.07031577 XScale= 2.32557336 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00009616 RMS(Int)= 0.06567406 XScale= 1.01498786 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00009618 RMS(Int)= 0.22292910 XScale= 0.34031281 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00009609 RMS(Int)= 0.22279554 XScale= 0.34047628 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.07890156 XScale= 0.79311473 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.06734674 XScale= 0.96862966 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.06597626 XScale= 1.00565130 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.06629415 XScale= 0.99634787 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.06629415 XScale= 0.99634789 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.06603856 XScale= 1.00378806 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.06610150 XScale= 1.00192616 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.06616507 XScale= 1.00006559 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.06622928 XScale= 0.99820637 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.06622928 XScale= 0.99820637 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.06617786 XScale= 0.99969364 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 0.00025 0.00000 -0.00164 -0.00003 2.66229 R2 2.83021 -0.00009 0.00000 0.00127 0.00009 2.83029 R3 2.29860 0.00027 0.00000 -0.00090 0.00002 2.29862 R4 10.37020 0.00005 0.00000 -0.22287 -0.00483 10.36537 R5 2.66284 0.00015 0.00000 -0.00031 0.00004 2.66289 R6 2.82999 -0.00004 0.00000 0.00129 0.00006 2.83005 R7 2.29875 0.00009 0.00000 -0.00005 0.00000 2.29876 R8 2.54858 0.00004 0.00000 0.00000 0.00002 2.54860 R9 2.06075 0.00000 0.00000 -0.00020 0.00004 2.06080 R10 2.06062 -0.00003 0.00000 0.00031 0.00001 2.06063 R11 2.79994 -0.00002 0.00000 -0.00008 0.00001 2.79995 R12 2.53606 -0.00003 0.00000 0.00028 0.00003 2.53609 R13 2.08074 -0.00001 0.00000 0.00007 0.00001 2.08075 R14 2.87577 -0.00002 0.00000 0.00190 0.00005 2.87582 R15 2.12615 0.00035 0.00000 -0.00304 -0.00006 2.12609 R16 2.12657 -0.00001 0.00000 -0.00094 -0.00001 2.12656 R17 2.80019 0.00005 0.00000 0.00023 0.00004 2.80022 R18 2.12628 -0.00009 0.00000 -0.00026 0.00002 2.12630 R19 2.12740 0.00000 0.00000 0.00032 0.00002 2.12743 R20 2.53617 -0.00009 0.00000 0.00023 0.00002 2.53620 R21 2.08066 0.00000 0.00000 -0.00032 0.00000 2.08066 R22 2.73635 -0.00002 0.00000 -0.00017 0.00001 2.73635 R23 2.07876 -0.00001 0.00000 0.00002 0.00002 2.07879 R24 2.07876 0.00001 0.00000 -0.00005 0.00001 2.07877 A1 1.88965 -0.00005 0.00000 0.00178 0.00003 1.88968 A2 2.04346 -0.00001 0.00000 0.00011 -0.00001 2.04346 A3 3.13997 0.00004 0.00000 0.07409 0.00160 3.14157 A4 2.35006 0.00006 0.00000 -0.00194 -0.00003 2.35003 A5 1.25035 0.00009 0.00000 0.07117 0.00155 1.25190 A6 1.09973 -0.00002 0.00000 -0.07313 -0.00158 1.09815 A7 1.87656 -0.00001 0.00000 -0.00124 -0.00003 1.87652 A8 1.88967 -0.00005 0.00000 0.00101 0.00004 1.88970 A9 2.04255 0.00008 0.00000 -0.00089 -0.00002 2.04252 A10 2.35097 -0.00003 0.00000 -0.00011 -0.00001 2.35096 A11 1.88439 0.00006 0.00000 -0.00047 -0.00003 1.88436 A12 2.12275 0.00001 0.00000 -0.00113 -0.00001 2.12274 A13 2.27604 -0.00006 0.00000 0.00159 0.00004 2.27608 A14 1.88451 0.00005 0.00000 -0.00113 -0.00001 1.88450 A15 2.12330 -0.00003 0.00000 0.00012 0.00000 2.12330 A16 2.27538 -0.00002 0.00000 0.00102 0.00001 2.27538 A17 2.15272 -0.00001 0.00000 -0.00092 -0.00002 2.15271 A18 2.01182 0.00001 0.00000 0.00087 0.00001 2.01183 A19 2.11864 0.00000 0.00000 0.00005 0.00000 2.11864 A20 2.02206 0.00008 0.00000 -0.00292 -0.00006 2.02199 A21 1.88836 -0.00039 0.00000 0.00299 0.00007 1.88843 A22 1.88823 0.00003 0.00000 0.00475 0.00010 1.88833 A23 1.90186 0.00030 0.00000 -0.00773 -0.00017 1.90169 A24 1.90150 -0.00014 0.00000 0.00074 0.00002 1.90152 A25 1.85475 0.00011 0.00000 0.00274 0.00006 1.85480 A26 2.02275 -0.00012 0.00000 -0.00120 -0.00003 2.02272 A27 1.90156 0.00007 0.00000 -0.00054 -0.00001 1.90156 A28 1.90341 0.00001 0.00000 0.00009 -0.00001 1.90340 A29 1.88953 -0.00004 0.00000 0.00199 0.00004 1.88957 A30 1.88168 0.00014 0.00000 -0.00294 -0.00005 1.88162 A31 1.85808 -0.00005 0.00000 0.00299 0.00007 1.85814 A32 2.15226 0.00007 0.00000 -0.00209 -0.00004 2.15222 A33 2.01197 -0.00004 0.00000 0.00142 0.00003 2.01200 A34 2.11894 -0.00003 0.00000 0.00065 0.00001 2.11894 A35 2.10614 0.00002 0.00000 -0.00023 -0.00001 2.10613 A36 2.12705 -0.00001 0.00000 0.00015 0.00001 2.12706 A37 2.04999 0.00000 0.00000 0.00004 0.00000 2.04999 A38 2.10653 -0.00003 0.00000 0.00037 0.00001 2.10654 A39 2.12641 0.00005 0.00000 -0.00112 -0.00002 2.12639 A40 2.05024 -0.00002 0.00000 0.00075 0.00001 2.05025 A41 2.85901 -0.00010 0.00000 0.11440 0.00248 2.86149 D1 -0.00372 0.00000 0.00000 -0.01114 -0.00024 -0.00396 D2 3.13245 0.00013 0.00000 -0.01767 -0.00038 3.13206 D3 -0.16568 0.00003 0.00000 0.65055 0.77433 0.60864 D4 0.00217 0.00004 0.00000 0.00617 0.00013 0.00230 D5 -3.13839 0.00001 0.00000 0.00678 0.00015 -3.13825 D6 -3.13263 -0.00012 0.00000 0.01433 0.00031 -3.13232 D7 0.00999 -0.00015 0.00000 0.01494 0.00032 0.01032 D8 -3.13970 0.00005 0.00000 0.01988 0.00042 -3.13928 D9 0.00292 0.00002 0.00000 0.02049 0.00043 0.00336 D10 0.25437 0.00003 0.00000 -0.53313 -0.77181 -0.51744 D11 0.09232 0.00007 0.00000 0.13288 0.00284 0.09516 D12 -3.04363 -0.00007 0.00000 0.12866 0.00276 -3.04087 D13 0.00385 -0.00003 0.00000 0.01182 0.00026 0.00411 D14 -3.13793 0.00001 0.00000 0.01157 0.00025 -3.13768 D15 -0.00253 0.00005 0.00000 -0.00810 -0.00018 -0.00271 D16 3.13752 0.00005 0.00000 -0.01026 -0.00022 3.13730 D17 3.13929 0.00001 0.00000 -0.00779 -0.00017 3.13912 D18 -0.00384 0.00001 0.00000 -0.00996 -0.00022 -0.00405 D19 0.00022 -0.00005 0.00000 0.00114 0.00002 0.00024 D20 3.14066 -0.00002 0.00000 0.00046 0.00001 3.14067 D21 -3.13966 -0.00006 0.00000 0.00357 0.00008 -3.13958 D22 0.00078 -0.00002 0.00000 0.00289 0.00006 0.00084 D23 -0.06354 -0.00012 0.00000 -0.05050 -0.00109 -0.06463 D24 2.07711 0.00003 0.00000 -0.06035 -0.00131 2.07580 D25 -2.20360 -0.00002 0.00000 -0.05316 -0.00116 -2.20476 D26 3.08147 -0.00002 0.00000 -0.05085 -0.00110 3.08037 D27 -1.06107 0.00014 0.00000 -0.06070 -0.00132 -1.06239 D28 0.94140 0.00008 0.00000 -0.05351 -0.00116 0.94024 D29 -0.00020 0.00008 0.00000 -0.00676 -0.00015 -0.00034 D30 -3.14044 0.00009 0.00000 -0.00605 -0.00013 -3.14057 D31 3.13778 -0.00002 0.00000 -0.00639 -0.00014 3.13764 D32 -0.00246 -0.00002 0.00000 -0.00567 -0.00012 -0.00258 D33 0.09521 0.00006 0.00000 0.08432 0.00183 0.09704 D34 2.23052 -0.00002 0.00000 0.08566 0.00186 2.23238 D35 -2.03119 -0.00004 0.00000 0.08898 0.00193 -2.02927 D36 -2.03830 0.00027 0.00000 0.08855 0.00192 -2.03638 D37 0.09701 0.00019 0.00000 0.08989 0.00195 0.09896 D38 2.11848 0.00017 0.00000 0.09321 0.00202 2.12050 D39 2.22825 0.00005 0.00000 0.08910 0.00193 2.23019 D40 -1.91962 -0.00003 0.00000 0.09044 0.00196 -1.91766 D41 0.10185 -0.00005 0.00000 0.09375 0.00203 0.10388 D42 2.49495 -0.00004 0.00000 0.29286 0.00638 2.50132 D43 -1.57596 0.00000 0.00000 0.28608 0.00623 -1.56973 D44 0.47057 0.00005 0.00000 0.28451 0.00620 0.47677 D45 -0.07361 0.00002 0.00000 -0.07022 -0.00152 -0.07513 D46 3.07439 0.00003 0.00000 -0.06608 -0.00143 3.07296 D47 -2.21527 0.00004 0.00000 -0.07023 -0.00153 -2.21680 D48 0.93273 0.00006 0.00000 -0.06608 -0.00144 0.93129 D49 2.06431 0.00005 0.00000 -0.07323 -0.00160 2.06271 D50 -1.07087 0.00006 0.00000 -0.06909 -0.00151 -1.07238 D51 0.01031 -0.00005 0.00000 0.01376 0.00030 0.01061 D52 -3.13652 0.00003 0.00000 0.00506 0.00011 -3.13641 D53 -3.13807 -0.00006 0.00000 0.00937 0.00020 -3.13787 D54 -0.00172 0.00002 0.00000 0.00067 0.00001 -0.00170 D55 0.03005 0.00000 0.00000 0.02793 0.00061 0.03065 D56 -3.11284 0.00000 0.00000 0.02724 0.00059 -3.11225 D57 -3.10653 -0.00007 0.00000 0.03626 0.00079 -3.10575 D58 0.03377 -0.00008 0.00000 0.03557 0.00077 0.03454 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.023888 0.001800 NO RMS Displacement 0.006648 0.001200 NO Predicted change in Energy= 1.701968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630112 -1.778173 0.265091 2 8 0 -5.864653 -2.456126 0.232437 3 6 0 -6.604427 -1.938271 -0.849337 4 6 0 -5.777496 -0.887207 -1.523315 5 6 0 -4.606008 -0.792039 -0.861914 6 1 0 -6.142863 -0.344472 -2.395779 7 1 0 -3.743945 -0.148784 -1.041160 8 8 0 -7.712478 -2.404668 -1.034929 9 8 0 -3.852281 -2.086367 1.148027 10 6 0 1.675623 1.898602 1.478072 11 6 0 1.027804 1.567806 0.187237 12 6 0 1.933265 0.956536 -0.872208 13 6 0 3.317470 0.649475 -0.441548 14 6 0 3.797896 0.960632 0.772370 15 6 0 2.959196 1.618739 1.752280 16 1 0 1.463066 0.007151 -1.251196 17 1 0 0.176418 0.861453 0.392194 18 1 0 0.565696 2.507445 -0.224943 19 1 0 1.026665 2.395324 2.215982 20 1 0 3.943389 0.145993 -1.194552 21 1 0 4.831757 0.725601 1.065619 22 1 0 3.414915 1.874871 2.720162 23 1 0 1.993638 1.656065 -1.752212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408822 0.000000 3 C 2.272774 1.409140 0.000000 4 C 2.304063 2.356219 1.497597 0.000000 5 C 1.497726 2.356052 2.303842 1.348663 0.000000 6 H 3.379962 3.382899 2.268197 1.090526 2.216976 7 H 2.268588 3.382792 3.379559 2.216545 1.090439 8 O 3.403459 2.241277 1.216449 2.507063 3.504378 9 O 1.216379 2.241577 3.403778 3.504354 2.506641 10 C 7.399479 8.796080 9.417943 8.504001 7.223155 11 C 6.573709 7.981231 8.462743 7.434056 6.197534 12 C 7.200694 8.583358 9.015133 7.954820 6.769025 13 C 8.340076 9.716501 10.261908 9.287088 8.064500 14 C 8.876356 10.263071 10.919794 10.018623 8.738898 15 C 8.446794 9.837416 10.530129 9.661214 8.359316 16 H 6.527888 7.871745 8.308466 7.300661 6.133832 17 H 5.485118 6.893940 7.440411 6.494311 5.213293 18 H 6.753005 8.136069 8.459605 7.310644 6.167563 19 H 7.295422 8.658019 9.295687 8.429351 7.166570 20 H 8.907182 10.247196 10.757312 9.781165 8.607133 21 H 9.820219 11.190656 11.897461 11.039021 9.751411 22 H 9.170309 10.538344 11.299053 10.494598 9.180353 23 H 7.729008 9.088547 9.362754 8.179923 7.095151 6 7 8 9 10 6 H 0.000000 7 H 2.761900 0.000000 8 O 2.925750 4.564900 0.000000 9 O 4.565032 2.925492 4.446092 0.000000 10 C 9.009263 6.317439 10.628723 6.822509 0.000000 11 C 7.857941 5.217780 9.678160 6.171818 1.481671 12 C 8.320921 5.786276 10.215896 6.842014 2.545130 13 C 9.711068 7.131643 11.460351 7.836894 2.817964 14 C 10.514711 7.835755 12.127666 8.243212 2.425252 15 C 10.193530 7.473924 11.740569 7.777477 1.342040 16 H 7.699601 5.213578 9.489692 6.196128 3.327413 17 H 7.011445 4.294686 8.656727 5.048896 2.121891 18 H 7.605965 5.127842 9.659870 6.519714 2.122001 19 H 8.954158 6.311908 10.487181 6.710455 1.101086 20 H 10.169365 7.694513 11.932753 8.440591 3.918842 21 H 11.557189 8.873879 13.098425 9.128334 3.392231 22 H 11.065688 8.336186 12.499362 8.424676 2.137402 23 H 8.403509 6.056644 10.545745 7.522763 3.254949 11 12 13 14 15 11 C 0.000000 12 C 1.521819 0.000000 13 C 2.545834 1.481815 0.000000 14 C 2.895591 2.486263 1.342097 0.000000 15 C 2.486408 2.894648 2.425018 1.448015 0.000000 16 H 2.166607 1.125189 2.122952 3.233478 3.722431 17 H 1.125078 2.166625 3.256726 3.642728 3.188599 18 H 1.125326 2.166683 3.327345 3.719460 3.229250 19 H 2.191026 3.525472 3.918959 3.438325 2.133724 20 H 3.525837 2.191229 1.101038 2.133914 3.438232 21 H 3.993860 3.494247 2.137853 1.100047 2.185334 22 H 3.494037 3.992963 3.392271 2.185498 1.100036 23 H 2.168430 1.125786 2.117450 3.180014 3.635267 16 17 18 19 20 16 H 0.000000 17 H 2.255222 0.000000 18 H 2.847795 1.800467 0.000000 19 H 4.232628 2.530194 2.486600 0.000000 20 H 2.484852 4.149664 4.233841 5.019812 0.000000 21 H 4.151131 4.705756 4.799979 4.311617 2.496701 22 H 4.803101 4.115132 4.146305 2.495758 4.311994 23 H 1.803175 2.920988 2.257524 4.150675 2.528405 21 22 23 21 H 0.000000 22 H 2.462880 0.000000 23 H 4.106197 4.697876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.057339 -0.692584 -0.238836 2 8 0 -4.443214 -0.870061 -0.419477 3 6 0 -5.083896 0.297529 0.040888 4 6 0 -4.034113 1.248663 0.526787 5 6 0 -2.831553 0.661078 0.360999 6 1 0 -4.292558 2.228944 0.928663 7 1 0 -1.829714 1.025711 0.589954 8 8 0 -6.297789 0.327346 -0.032062 9 8 0 -2.333213 -1.610954 -0.573226 10 6 0 4.213027 -0.733913 1.136797 11 6 0 3.348591 0.404839 0.747766 12 6 0 3.867882 1.274404 -0.388072 13 6 0 5.107416 0.803038 -1.049243 14 6 0 5.799996 -0.270322 -0.637592 15 6 0 5.349781 -1.049315 0.496966 16 1 0 3.065376 1.370668 -1.170867 17 1 0 2.338421 -0.001544 0.464553 18 1 0 3.186012 1.048904 1.656120 19 1 0 3.858134 -1.320547 1.998366 20 1 0 5.436774 1.401901 -1.912476 21 1 0 6.720640 -0.596611 -1.143611 22 1 0 5.972612 -1.901531 0.806625 23 1 0 4.059284 2.312949 0.002033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1796828 0.1404716 0.1372617 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1848407542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001463 -0.000039 -0.000064 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936726828834E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9979 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 -0.000099591 0.000682298 0.000057563 2 8 -0.000124684 -0.000100053 0.000116830 3 6 0.000039879 -0.000041306 -0.000185739 4 6 -0.000055587 -0.000118678 0.000010595 5 6 0.000054259 -0.000235768 -0.000088036 6 1 0.000002419 0.000068879 0.000069454 7 1 -0.000045169 0.000007261 0.000034576 8 8 -0.000075286 -0.000001632 -0.000055029 9 8 0.000254662 -0.000264533 0.000021959 10 6 0.000002008 0.000315519 -0.000118479 11 6 0.000077401 -0.000036825 -0.000548246 12 6 0.000086888 0.000265759 -0.000144412 13 6 -0.000034721 -0.000136650 0.000264545 14 6 -0.000089970 -0.000248269 -0.000000889 15 6 -0.000056723 0.000033929 0.000017724 16 1 0.000030434 0.000117751 -0.000005647 17 1 -0.000069001 -0.000258020 0.000652612 18 1 0.000119109 0.000018393 -0.000056052 19 1 -0.000023125 -0.000121660 0.000045828 20 1 0.000026952 0.000096913 -0.000036758 21 1 0.000010792 0.000100714 -0.000047746 22 1 0.000005621 -0.000094904 0.000026720 23 1 -0.000036570 -0.000049117 -0.000031372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682298 RMS 0.000173067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397482 RMS 0.000094905 Search for a saddle point. Step number 109 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00006 0.00000 0.00153 0.00649 0.00741 Eigenvalues --- 0.01263 0.01548 0.01887 0.02288 0.02737 Eigenvalues --- 0.03086 0.03531 0.03754 0.04021 0.04220 Eigenvalues --- 0.05378 0.06032 0.06542 0.06969 0.07967 Eigenvalues --- 0.09551 0.09713 0.10586 0.11504 0.11674 Eigenvalues --- 0.12423 0.12716 0.13022 0.15246 0.15566 Eigenvalues --- 0.16679 0.18419 0.21459 0.21979 0.24351 Eigenvalues --- 0.29376 0.30076 0.31950 0.32765 0.33906 Eigenvalues --- 0.34709 0.35482 0.35722 0.36150 0.36564 Eigenvalues --- 0.37002 0.37370 0.38486 0.42040 0.43959 Eigenvalues --- 0.44731 0.47074 0.51145 0.53753 0.60909 Eigenvalues --- 0.73876 0.76110 0.78789 0.90678 1.18716 Eigenvalues --- 1.35554 3.63605 4.62507 Eigenvectors required to have negative eigenvalues: D42 D43 D44 R4 D38 1 0.48843 0.48231 0.48173 -0.40024 0.09625 D41 D37 D36 D40 D35 1 0.09413 0.09393 0.09289 0.09181 0.09146 RFO step: Lambda0=1.598542132D-07 Lambda=-3.79439796D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113954 RMS(Int)= 0.38862937 Iteration 2 RMS(Cart)= 0.01348386 RMS(Int)= 0.37894368 Iteration 3 RMS(Cart)= 0.00112259 RMS(Int)= 0.35380020 Iteration 4 RMS(Cart)= 0.00012621 RMS(Int)= 0.32946209 Iteration 5 RMS(Cart)= 0.00013524 RMS(Int)= 0.31186616 Iteration 6 RMS(Cart)= 0.00004062 RMS(Int)= 0.30976450 Iteration 7 RMS(Cart)= 0.00004488 RMS(Int)= 0.30610782 Iteration 8 RMS(Cart)= 0.00003084 RMS(Int)= 0.30363235 Iteration 9 RMS(Cart)= 0.00002763 RMS(Int)= 0.30144362 Iteration 10 RMS(Cart)= 0.00002755 RMS(Int)= 0.29940440 Iteration 11 RMS(Cart)= 0.00002715 RMS(Int)= 0.29739637 Iteration 12 RMS(Cart)= 0.00003008 RMS(Int)= 0.29537072 Iteration 13 RMS(Cart)= 0.00002463 RMS(Int)= 0.29335046 Iteration 14 RMS(Cart)= 0.00002470 RMS(Int)= 0.29128232 Iteration 15 RMS(Cart)= 0.00002489 RMS(Int)= 0.28911462 Iteration 16 RMS(Cart)= 0.00006181 RMS(Int)= 0.28250215 Iteration 17 RMS(Cart)= 0.00000851 RMS(Int)= 0.28035734 Iteration 18 RMS(Cart)= 0.00005492 RMS(Int)= 0.27768301 Iteration 19 RMS(Cart)= 0.00009434 RMS(Int)= 0.27512685 Iteration 20 RMS(Cart)= 0.00011427 RMS(Int)= 0.27263865 Iteration 21 RMS(Cart)= 0.00010104 RMS(Int)= 0.27023717 Iteration 22 RMS(Cart)= 0.00273178 RMS(Int)= 0.26312650 Iteration 23 RMS(Cart)= 0.00050393 RMS(Int)= 0.24071464 Iteration 24 RMS(Cart)= 0.00170973 RMS(Int)= 0.21943641 Iteration 25 RMS(Cart)= 0.00045972 RMS(Int)= 0.21653306 Iteration 26 RMS(Cart)= 0.00107333 RMS(Int)= 0.21472294 Iteration 27 RMS(Cart)= 0.00036635 RMS(Int)= 0.21189518 Iteration 28 RMS(Cart)= 0.00022784 RMS(Int)= 0.20871987 New curvilinear step failed, DQL= 6.60D-01 SP=-9.86D-01. ITry= 1 IFail=1 DXMaxC= 5.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00102973 RMS(Int)= 0.38981701 Iteration 2 RMS(Cart)= 0.01188890 RMS(Int)= 0.37915154 Iteration 3 RMS(Cart)= 0.00156232 RMS(Int)= 0.35798578 Iteration 4 RMS(Cart)= 0.00011401 RMS(Int)= 0.33341550 Iteration 5 RMS(Cart)= 0.00012829 RMS(Int)= 0.31491609 Iteration 6 RMS(Cart)= 0.00003794 RMS(Int)= 0.31276470 Iteration 7 RMS(Cart)= 0.00003452 RMS(Int)= 0.31065778 Iteration 8 RMS(Cart)= 0.00003155 RMS(Int)= 0.30858477 Iteration 9 RMS(Cart)= 0.00002892 RMS(Int)= 0.30649532 Iteration 10 RMS(Cart)= 0.00002517 RMS(Int)= 0.30438145 Iteration 11 RMS(Cart)= 0.00002266 RMS(Int)= 0.30227159 Iteration 12 RMS(Cart)= 0.00001991 RMS(Int)= 0.30016405 Iteration 13 RMS(Cart)= 0.00001772 RMS(Int)= 0.29805699 Iteration 14 RMS(Cart)= 0.00001458 RMS(Int)= 0.29595068 Iteration 15 RMS(Cart)= 0.00001538 RMS(Int)= 0.29384655 Iteration 16 RMS(Cart)= 0.00001369 RMS(Int)= 0.29173949 Iteration 17 RMS(Cart)= 0.00001165 RMS(Int)= 0.28962808 Iteration 18 RMS(Cart)= 0.00001037 RMS(Int)= 0.28751294 Iteration 19 RMS(Cart)= 0.00000940 RMS(Int)= 0.28539388 Iteration 20 RMS(Cart)= 0.00000860 RMS(Int)= 0.28327063 Iteration 21 RMS(Cart)= 0.00000796 RMS(Int)= 0.28114306 Iteration 22 RMS(Cart)= 0.00000744 RMS(Int)= 0.27900740 Iteration 23 RMS(Cart)= 0.00000705 RMS(Int)= 0.27686397 Iteration 24 RMS(Cart)= 0.00000680 RMS(Int)= 0.27471328 Iteration 25 RMS(Cart)= 0.00000671 RMS(Int)= 0.27255562 Iteration 26 RMS(Cart)= 0.00000670 RMS(Int)= 0.27039033 Iteration 27 RMS(Cart)= 0.00000670 RMS(Int)= 0.26821764 Iteration 28 RMS(Cart)= 0.00000685 RMS(Int)= 0.26603792 Iteration 29 RMS(Cart)= 0.00000731 RMS(Int)= 0.26385186 Iteration 30 RMS(Cart)= 0.00000696 RMS(Int)= 0.26165832 Iteration 31 RMS(Cart)= 0.00000851 RMS(Int)= 0.25946065 Iteration 32 RMS(Cart)= 0.00000652 RMS(Int)= 0.25725279 Iteration 33 RMS(Cart)= 0.00000789 RMS(Int)= 0.25504080 Iteration 34 RMS(Cart)= 0.00000924 RMS(Int)= 0.25282487 Iteration 35 RMS(Cart)= 0.00000958 RMS(Int)= 0.25060384 Iteration 36 RMS(Cart)= 0.00000990 RMS(Int)= 0.24837781 Iteration 37 RMS(Cart)= 0.00001034 RMS(Int)= 0.24614724 Iteration 38 RMS(Cart)= 0.00001143 RMS(Int)= 0.24391414 Iteration 39 RMS(Cart)= 0.00001336 RMS(Int)= 0.24167718 Iteration 40 RMS(Cart)= 0.00001174 RMS(Int)= 0.23943112 Iteration 41 RMS(Cart)= 0.00003410 RMS(Int)= 0.23718323 Iteration 42 RMS(Cart)= 0.00001033 RMS(Int)= 0.23488324 Iteration 43 RMS(Cart)= 0.00014603 RMS(Int)= 0.23262902 Iteration 44 RMS(Cart)= 0.00003400 RMS(Int)= 0.23027849 Iteration 45 RMS(Cart)= 0.00329833 RMS(Int)= 0.22183086 Iteration 46 RMS(Cart)= 0.00031602 RMS(Int)= 0.19705814 Iteration 47 RMS(Cart)= 0.00291085 RMS(Int)= 0.17650037 Iteration 48 RMS(Cart)= 0.00102480 RMS(Int)= 0.17082922 Iteration 49 RMS(Cart)= 0.00070441 RMS(Int)= 0.16728043 Iteration 50 RMS(Cart)= 0.00315803 RMS(Int)= 0.16009633 Iteration 51 RMS(Cart)= 0.00283899 RMS(Int)= 0.14973826 Iteration 52 RMS(Cart)= 0.00402466 RMS(Int)= 0.13286278 Iteration 53 RMS(Cart)= 0.00395272 RMS(Int)= 0.11083683 Iteration 54 RMS(Cart)= 0.00886369 RMS(Int)= 0.08603112 New curvilinear step failed, DQL= 3.77D-02 SP=-8.70D-01. ITry= 2 IFail=1 DXMaxC= 8.99D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00091593 RMS(Int)= 0.39100400 Iteration 2 RMS(Cart)= 0.01125170 RMS(Int)= 0.38291150 Iteration 3 RMS(Cart)= 0.00030077 RMS(Int)= 0.35778446 Iteration 4 RMS(Cart)= 0.00012518 RMS(Int)= 0.33359910 Iteration 5 RMS(Cart)= 0.00011544 RMS(Int)= 0.31768276 Iteration 6 RMS(Cart)= 0.00006530 RMS(Int)= 0.31010190 Iteration 7 RMS(Cart)= 0.00002906 RMS(Int)= 0.30726004 Iteration 8 RMS(Cart)= 0.00002418 RMS(Int)= 0.30495701 Iteration 9 RMS(Cart)= 0.00002344 RMS(Int)= 0.30288547 Iteration 10 RMS(Cart)= 0.00002143 RMS(Int)= 0.30085483 Iteration 11 RMS(Cart)= 0.00002089 RMS(Int)= 0.29884424 Iteration 12 RMS(Cart)= 0.00002548 RMS(Int)= 0.29679894 Iteration 13 RMS(Cart)= 0.00002025 RMS(Int)= 0.29476441 Iteration 14 RMS(Cart)= 0.00007189 RMS(Int)= 0.28882352 Iteration 15 RMS(Cart)= 0.00000759 RMS(Int)= 0.28652933 Iteration 16 RMS(Cart)= 0.00003114 RMS(Int)= 0.28345468 Iteration 17 RMS(Cart)= 0.00008999 RMS(Int)= 0.28074959 Iteration 18 RMS(Cart)= 0.00006748 RMS(Int)= 0.27814356 Iteration 19 RMS(Cart)= 0.00013477 RMS(Int)= 0.27561322 Iteration 20 RMS(Cart)= 0.00003963 RMS(Int)= 0.27325606 Iteration 21 RMS(Cart)= 0.00094630 RMS(Int)= 0.06937792 Iteration 22 RMS(Cart)= 0.00007515 RMS(Int)= 0.04997853 Iteration 23 RMS(Cart)= 0.00001999 RMS(Int)= 0.04764642 Iteration 24 RMS(Cart)= 0.00216017 RMS(Int)= 0.21773606 Iteration 25 RMS(Cart)= 0.00000664 RMS(Int)= 0.19563588 Iteration 26 RMS(Cart)= 0.00000582 RMS(Int)= 0.17052964 Iteration 27 RMS(Cart)= 0.00000400 RMS(Int)= 0.15021153 Iteration 28 RMS(Cart)= 0.00000401 RMS(Int)= 0.12806365 Iteration 29 RMS(Cart)= 0.00000402 RMS(Int)= 0.10528210 Iteration 30 RMS(Cart)= 0.00000403 RMS(Int)= 0.08327705 Iteration 31 RMS(Cart)= 0.00000525 RMS(Int)= 0.05771620 Iteration 32 RMS(Cart)= 0.00000541 RMS(Int)= 0.03597051 Iteration 33 RMS(Cart)= 0.00000543 RMS(Int)= 0.01867282 Iteration 34 RMS(Cart)= 0.00000599 RMS(Int)= 0.00396278 Iteration 35 RMS(Cart)= 0.00000189 RMS(Int)= 0.00079047 SLEqS3 Cycle: 14 Max:0.589007E-02 RMS:0.129286E-02 Conv:0.275139E-02 Iteration 36 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079029 ITry= 3 IFail=0 DXMaxC= 4.53D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66229 0.00024 0.00000 0.00045 -0.00163 2.66066 R2 2.83029 -0.00013 0.00000 -0.00013 0.00033 2.83062 R3 2.29862 0.00025 0.00000 0.00017 0.00019 2.29882 R4 10.36537 0.00005 0.00000 0.01879 0.01592 10.38129 R5 2.66289 0.00013 0.00000 -0.00002 -0.00035 2.66254 R6 2.83005 -0.00007 0.00000 -0.00048 -0.00109 2.82896 R7 2.29876 0.00008 0.00000 0.00000 -0.00001 2.29875 R8 2.54860 0.00002 0.00000 0.00006 -0.00025 2.54835 R9 2.06080 -0.00002 0.00000 0.00001 -0.00007 2.06073 R10 2.06063 -0.00004 0.00000 -0.00011 -0.00009 2.06054 R11 2.79995 -0.00003 0.00000 0.00005 0.00018 2.80013 R12 2.53609 -0.00005 0.00000 -0.00005 -0.00039 2.53570 R13 2.08075 -0.00001 0.00000 -0.00003 0.00003 2.08078 R14 2.87582 -0.00004 0.00000 -0.00028 -0.00028 2.87554 R15 2.12609 0.00037 0.00000 0.00053 0.00047 2.12656 R16 2.12656 -0.00001 0.00000 -0.00013 -0.00010 2.12645 R17 2.80022 0.00003 0.00000 0.00002 0.00047 2.80070 R18 2.12630 -0.00011 0.00000 -0.00010 -0.00008 2.12622 R19 2.12743 -0.00001 0.00000 -0.00009 -0.00015 2.12728 R20 2.53620 -0.00010 0.00000 -0.00005 0.00020 2.53640 R21 2.08066 0.00000 0.00000 0.00002 -0.00003 2.08063 R22 2.73635 -0.00002 0.00000 -0.00001 -0.00028 2.73607 R23 2.07879 -0.00002 0.00000 -0.00004 -0.00001 2.07878 R24 2.07877 0.00000 0.00000 -0.00001 0.00006 2.07883 A1 1.88968 -0.00005 0.00000 -0.00062 -0.00152 1.88816 A2 2.04346 -0.00001 0.00000 0.00126 0.00261 2.04607 A3 3.14157 0.00006 0.00000 0.00585 0.00002 3.14159 A4 2.35003 0.00007 0.00000 -0.00063 -0.00109 2.34894 A5 1.25190 0.00010 0.00000 0.00541 0.00154 1.25343 A6 1.09815 -0.00004 0.00000 -0.00603 -0.00263 1.09553 A7 1.87652 -0.00001 0.00000 0.00044 0.00158 1.87811 A8 1.88970 -0.00006 0.00000 -0.00025 -0.00058 1.88913 A9 2.04252 0.00009 0.00000 0.00020 0.00038 2.04291 A10 2.35096 -0.00003 0.00000 0.00005 0.00019 2.35115 A11 1.88436 0.00007 0.00000 0.00015 -0.00031 1.88405 A12 2.12274 0.00000 0.00000 0.00025 0.00041 2.12315 A13 2.27608 -0.00007 0.00000 -0.00040 -0.00010 2.27598 A14 1.88450 0.00005 0.00000 0.00028 0.00082 1.88532 A15 2.12330 -0.00003 0.00000 -0.00001 -0.00035 2.12296 A16 2.27538 -0.00002 0.00000 -0.00028 -0.00048 2.27491 A17 2.15271 -0.00001 0.00000 0.00003 0.00045 2.15316 A18 2.01183 0.00001 0.00000 -0.00012 -0.00032 2.01151 A19 2.11864 0.00000 0.00000 0.00009 -0.00013 2.11851 A20 2.02199 0.00008 0.00000 0.00036 0.00024 2.02223 A21 1.88843 -0.00040 0.00000 -0.00100 -0.00104 1.88739 A22 1.88833 0.00003 0.00000 -0.00013 -0.00052 1.88781 A23 1.90169 0.00032 0.00000 -0.00005 0.00015 1.90184 A24 1.90152 -0.00015 0.00000 0.00020 0.00066 1.90218 A25 1.85480 0.00011 0.00000 0.00066 0.00054 1.85535 A26 2.02272 -0.00013 0.00000 -0.00021 -0.00053 2.02219 A27 1.90156 0.00007 0.00000 -0.00001 0.00002 1.90158 A28 1.90340 0.00001 0.00000 0.00027 0.00042 1.90382 A29 1.88957 -0.00003 0.00000 -0.00033 -0.00017 1.88941 A30 1.88162 0.00014 0.00000 0.00057 0.00052 1.88215 A31 1.85814 -0.00005 0.00000 -0.00030 -0.00026 1.85789 A32 2.15222 0.00007 0.00000 0.00019 0.00036 2.15258 A33 2.01200 -0.00004 0.00000 -0.00009 -0.00007 2.01193 A34 2.11894 -0.00003 0.00000 -0.00010 -0.00030 2.11865 A35 2.10613 0.00002 0.00000 0.00016 0.00010 2.10623 A36 2.12706 -0.00001 0.00000 -0.00008 0.00009 2.12714 A37 2.04999 0.00000 0.00000 -0.00006 -0.00018 2.04981 A38 2.10654 -0.00004 0.00000 -0.00022 -0.00039 2.10615 A39 2.12639 0.00005 0.00000 0.00036 0.00030 2.12669 A40 2.05025 -0.00002 0.00000 -0.00014 0.00008 2.05034 A41 2.86149 -0.00010 0.00000 0.00561 0.00653 2.86802 D1 -0.00396 -0.00001 0.00000 -0.00084 -0.00018 -0.00414 D2 3.13206 0.00013 0.00000 0.00058 -0.00010 3.13196 D3 0.60864 0.00003 0.00000 0.09466 0.07544 0.68408 D4 0.00230 0.00005 0.00000 0.00082 -0.00011 0.00219 D5 -3.13825 0.00002 0.00000 0.00128 0.00008 -3.13816 D6 -3.13232 -0.00013 0.00000 -0.00097 -0.00023 -3.13255 D7 0.01032 -0.00016 0.00000 -0.00051 -0.00003 0.01028 D8 -3.13928 0.00002 0.00000 -0.00272 -0.00013 -3.13940 D9 0.00336 -0.00001 0.00000 -0.00226 0.00007 0.00343 D10 -0.51744 0.00003 0.00000 -0.08949 -0.07188 -0.58932 D11 0.09516 0.00006 0.00000 0.00491 0.00374 0.09890 D12 -3.04087 -0.00006 0.00000 0.00632 0.00366 -3.03720 D13 0.00411 -0.00003 0.00000 0.00057 0.00039 0.00449 D14 -3.13768 0.00001 0.00000 0.00081 0.00054 -3.13714 D15 -0.00271 0.00006 0.00000 -0.00005 -0.00046 -0.00317 D16 3.13730 0.00005 0.00000 -0.00008 0.00007 3.13737 D17 3.13912 0.00001 0.00000 -0.00036 -0.00065 3.13847 D18 -0.00405 0.00001 0.00000 -0.00039 -0.00012 -0.00418 D19 0.00024 -0.00007 0.00000 -0.00046 0.00034 0.00058 D20 3.14067 -0.00004 0.00000 -0.00097 0.00012 3.14079 D21 -3.13958 -0.00006 0.00000 -0.00042 -0.00025 -3.13983 D22 0.00084 -0.00003 0.00000 -0.00094 -0.00047 0.00037 D23 -0.06463 -0.00013 0.00000 0.00085 0.00074 -0.06389 D24 2.07580 0.00004 0.00000 0.00025 0.00030 2.07610 D25 -2.20476 -0.00002 0.00000 0.00044 0.00013 -2.20463 D26 3.08037 -0.00002 0.00000 0.00185 0.00148 3.08185 D27 -1.06239 0.00015 0.00000 0.00125 0.00103 -1.06135 D28 0.94024 0.00009 0.00000 0.00144 0.00086 0.94110 D29 -0.00034 0.00009 0.00000 0.00194 0.00143 0.00108 D30 -3.14057 0.00010 0.00000 0.00241 0.00185 -3.13872 D31 3.13764 -0.00002 0.00000 0.00088 0.00064 3.13829 D32 -0.00258 -0.00001 0.00000 0.00135 0.00107 -0.00151 D33 0.09704 0.00007 0.00000 -0.00345 -0.00274 0.09429 D34 2.23238 -0.00002 0.00000 -0.00405 -0.00333 2.22905 D35 -2.02927 -0.00004 0.00000 -0.00426 -0.00339 -2.03266 D36 -2.03638 0.00028 0.00000 -0.00235 -0.00166 -2.03804 D37 0.09896 0.00019 0.00000 -0.00294 -0.00224 0.09671 D38 2.12050 0.00017 0.00000 -0.00316 -0.00231 2.11819 D39 2.23019 0.00005 0.00000 -0.00321 -0.00275 2.22744 D40 -1.91766 -0.00003 0.00000 -0.00381 -0.00333 -1.92099 D41 0.10388 -0.00005 0.00000 -0.00403 -0.00339 0.10049 D42 2.50132 -0.00005 0.00000 -0.02185 -0.01943 2.48190 D43 -1.56973 0.00000 0.00000 -0.02210 -0.01973 -1.58945 D44 0.47677 0.00005 0.00000 -0.02154 -0.01859 0.45818 D45 -0.07513 0.00002 0.00000 0.00363 0.00281 -0.07233 D46 3.07296 0.00003 0.00000 0.00391 0.00303 3.07599 D47 -2.21680 0.00005 0.00000 0.00405 0.00328 -2.21352 D48 0.93129 0.00006 0.00000 0.00433 0.00351 0.93480 D49 2.06271 0.00005 0.00000 0.00429 0.00340 2.06611 D50 -1.07238 0.00006 0.00000 0.00457 0.00363 -1.06875 D51 0.01061 -0.00005 0.00000 -0.00094 -0.00069 0.00992 D52 -3.13641 0.00003 0.00000 0.00102 0.00086 -3.13555 D53 -3.13787 -0.00006 0.00000 -0.00124 -0.00093 -3.13880 D54 -0.00170 0.00002 0.00000 0.00072 0.00062 -0.00109 D55 0.03065 0.00000 0.00000 -0.00199 -0.00154 0.02912 D56 -3.11225 0.00000 0.00000 -0.00245 -0.00195 -3.11419 D57 -3.10575 -0.00007 0.00000 -0.00387 -0.00302 -3.10877 D58 0.03454 -0.00008 0.00000 -0.00432 -0.00343 0.03111 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.045308 0.001800 NO RMS Displacement 0.013829 0.001200 NO Predicted change in Energy= 4.701493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630362 -1.786514 0.258255 2 8 0 -5.863640 -2.465104 0.228488 3 6 0 -6.613520 -1.939588 -0.842339 4 6 0 -5.793923 -0.881973 -1.513743 5 6 0 -4.617628 -0.790719 -0.860646 6 1 0 -6.166838 -0.332011 -2.378408 7 1 0 -3.758192 -0.144456 -1.041375 8 8 0 -7.722451 -2.405993 -1.022546 9 8 0 -3.843597 -2.099773 1.131581 10 6 0 1.671917 1.897889 1.471923 11 6 0 1.034514 1.567888 0.175601 12 6 0 1.948038 0.956893 -0.876844 13 6 0 3.329794 0.652640 -0.435596 14 6 0 3.800301 0.963163 0.782481 15 6 0 2.953088 1.618537 1.756665 16 1 0 1.482213 0.006089 -1.257541 17 1 0 0.181619 0.861197 0.374402 18 1 0 0.575710 2.507980 -0.239079 19 1 0 1.016429 2.393129 2.205062 20 1 0 3.962906 0.151959 -1.184422 21 1 0 4.832686 0.730895 1.083029 22 1 0 3.400362 1.872576 2.729065 23 1 0 2.013111 1.654881 -1.757634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407958 0.000000 3 C 2.273249 1.408957 0.000000 4 C 2.304788 2.355108 1.497021 0.000000 5 C 1.497902 2.354214 2.303003 1.348531 0.000000 6 H 3.380582 3.382000 2.267892 1.090490 2.216770 7 H 2.268495 3.380956 3.378611 2.216137 1.090389 8 O 3.403708 2.241375 1.216444 2.506618 3.503605 9 O 1.216481 2.242681 3.405069 3.504932 2.506334 10 C 7.400441 8.795820 9.419687 8.507679 7.226884 11 C 6.584046 7.990767 8.475318 7.448709 6.211565 12 C 7.217345 8.599659 9.038311 7.982796 6.794290 13 C 8.354339 9.730394 10.283705 9.314486 8.088601 14 C 8.883221 10.268967 10.932231 10.036250 8.754284 15 C 8.446793 9.835962 10.532572 9.667385 8.364841 16 H 6.547873 7.891555 8.336603 7.334607 6.164454 17 H 5.493543 6.901501 7.449750 6.504678 5.223690 18 H 6.767067 8.149565 8.475247 7.327263 6.183730 19 H 7.290111 8.651279 9.288446 8.422393 7.160870 20 H 8.926547 10.266759 10.786676 9.816985 8.638231 21 H 9.826844 11.196251 11.910254 11.057549 9.767375 22 H 9.164407 10.530436 11.294484 10.493991 9.179724 23 H 7.748725 9.108357 9.390247 8.212484 7.124061 6 7 8 9 10 6 H 0.000000 7 H 2.761233 0.000000 8 O 2.925695 4.564017 0.000000 9 O 4.565353 2.924430 4.447420 0.000000 10 C 9.013522 6.322493 10.630142 6.820412 0.000000 11 C 7.873503 5.232895 9.690807 6.177508 1.481766 12 C 8.352675 5.813871 10.239560 6.849818 2.545274 13 C 9.743207 7.158343 11.482677 7.841515 2.817416 14 C 10.536250 7.853922 12.140146 8.242125 2.424678 15 C 10.201790 7.481875 11.742572 7.772483 1.341833 16 H 7.738129 5.247022 9.518362 6.205386 3.326389 17 H 7.021725 4.305563 8.666044 5.054011 2.121384 18 H 7.622614 5.144104 9.675765 6.529959 2.121652 19 H 8.946168 6.306798 10.479364 6.705102 1.101099 20 H 10.211344 7.728110 11.963148 8.448412 3.918300 21 H 11.580192 8.892835 13.111254 9.126496 3.391692 22 H 11.066969 8.338437 12.493907 8.414657 2.137422 23 H 8.440656 6.087576 10.574130 7.532996 3.256609 11 12 13 14 15 11 C 0.000000 12 C 1.521670 0.000000 13 C 2.545496 1.482066 0.000000 14 C 2.895440 2.486821 1.342205 0.000000 15 C 2.486615 2.895387 2.425051 1.447867 0.000000 16 H 2.166459 1.125145 2.123011 3.232833 3.721410 17 H 1.125329 2.166797 3.257391 3.643046 3.188300 18 H 1.125271 2.167002 3.326542 3.718606 3.228936 19 H 2.190904 3.525452 3.918422 3.437802 2.133471 20 H 3.525620 2.191397 1.101024 2.133823 3.438106 21 H 3.993756 3.494763 2.137997 1.100044 2.185082 22 H 3.494317 3.993782 3.392389 2.185445 1.100069 23 H 2.168552 1.125706 2.118000 3.181934 3.638018 16 17 18 19 20 16 H 0.000000 17 H 2.255214 0.000000 18 H 2.849293 1.800989 0.000000 19 H 4.231374 2.528842 2.486211 0.000000 20 H 2.486053 4.151034 4.232919 5.019280 0.000000 21 H 4.150816 4.706544 4.798733 4.311124 2.496601 22 H 4.801676 4.114320 4.146357 2.495735 4.311886 23 H 1.802903 2.920596 2.258298 4.152270 2.527657 21 22 23 21 H 0.000000 22 H 2.462604 0.000000 23 H 4.107690 4.701311 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.060269 -0.689366 -0.239582 2 8 0 -4.444884 -0.871206 -0.418802 3 6 0 -5.090786 0.293313 0.041485 4 6 0 -4.045060 1.248707 0.525996 5 6 0 -2.840486 0.665691 0.359771 6 1 0 -4.306906 2.228036 0.927890 7 1 0 -1.840154 1.034694 0.588071 8 8 0 -6.304862 0.317647 -0.030380 9 8 0 -2.330913 -1.603858 -0.573606 10 6 0 4.209176 -0.716818 1.146398 11 6 0 3.354704 0.423474 0.739897 12 6 0 3.883061 1.273394 -0.406382 13 6 0 5.122404 0.784649 -1.055747 14 6 0 5.805412 -0.288599 -0.627784 15 6 0 5.345068 -1.049921 0.514490 16 1 0 3.084193 1.362445 -1.193676 17 1 0 2.342197 0.020134 0.459696 18 1 0 3.195153 1.080418 1.639453 19 1 0 3.846686 -1.289456 2.014214 20 1 0 5.460363 1.370458 -1.924576 21 1 0 6.726411 -0.627229 -1.124962 22 1 0 5.959374 -1.903899 0.836207 23 1 0 4.078608 2.316591 -0.031263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1818430 0.1401238 0.1369836 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1005113381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004433 0.000173 0.000099 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936707481593E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9979 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 0.000304574 0.001205818 -0.000277610 2 8 -0.000554730 -0.001028547 0.000904775 3 6 -0.000190371 -0.000069677 -0.000313894 4 6 0.000012435 0.000144210 -0.000161785 5 6 0.000538755 0.000040800 -0.000132420 6 1 -0.000004345 0.000076195 0.000031459 7 1 0.000003686 0.000048196 0.000024083 8 8 -0.000039046 -0.000061360 0.000023828 9 8 -0.000119997 -0.000359102 -0.000116124 10 6 -0.000320358 0.000355534 -0.000107265 11 6 -0.000014784 -0.000043529 -0.000331401 12 6 0.000300094 0.000177587 0.000002939 13 6 -0.000087395 -0.000048482 0.000270665 14 6 -0.000027301 -0.000258740 -0.000248627 15 6 0.000097706 -0.000029925 0.000105625 16 1 0.000023323 0.000075747 -0.000015269 17 1 0.000003106 -0.000155697 0.000542558 18 1 0.000095230 -0.000007604 -0.000121925 19 1 -0.000033001 -0.000108611 0.000049117 20 1 0.000012932 0.000073645 -0.000045668 21 1 0.000006030 0.000038428 -0.000057780 22 1 -0.000000129 -0.000053782 -0.000006687 23 1 -0.000006414 -0.000011105 -0.000018595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205818 RMS 0.000284007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845661 RMS 0.000149978 Search for a saddle point. Step number 110 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00013 -0.00002 0.00182 0.00649 0.00742 Eigenvalues --- 0.01263 0.01550 0.01876 0.02280 0.02742 Eigenvalues --- 0.03089 0.03531 0.03756 0.04022 0.04220 Eigenvalues --- 0.05375 0.06033 0.06542 0.06969 0.07970 Eigenvalues --- 0.09559 0.09717 0.10585 0.11503 0.11675 Eigenvalues --- 0.12420 0.12807 0.13022 0.15245 0.15566 Eigenvalues --- 0.16658 0.18409 0.21460 0.21977 0.24231 Eigenvalues --- 0.29341 0.30074 0.31947 0.32773 0.33919 Eigenvalues --- 0.34711 0.35489 0.35724 0.36161 0.36564 Eigenvalues --- 0.37003 0.37374 0.38487 0.42015 0.43956 Eigenvalues --- 0.44730 0.47068 0.51143 0.53747 0.61020 Eigenvalues --- 0.73969 0.76109 0.78785 0.90942 1.18719 Eigenvalues --- 1.35624 3.66375 4.62405 Eigenvectors required to have negative eigenvalues: D10 D3 D44 D43 D42 1 0.68472 -0.67901 -0.11222 -0.11106 -0.11013 R4 A3 A6 A5 D12 1 0.10440 0.06595 -0.06127 0.05788 0.04832 RFO step: Lambda0=7.842821384D-07 Lambda=-2.36979652D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.00177574 RMS(Int)= 0.06608150 Iteration 2 RMS(Cart)= 0.00768062 RMS(Int)= 0.05976997 Iteration 3 RMS(Cart)= 0.11791753 RMS(Int)= 0.03935124 SLEqS3 Cycle: 45 Max:0.197503 RMS: 5362.27 Conv:0.304014E-01 Iteration 4 RMS(Cart)= 0.07052207 RMS(Int)= 0.03014450 Iteration 5 RMS(Cart)= 0.02782516 RMS(Int)= 0.02555155 Iteration 6 RMS(Cart)= 0.00140097 RMS(Int)= 0.39585572 Iteration 7 RMS(Cart)= 0.08299437 RMS(Int)= 0.39501383 Iteration 8 RMS(Cart)= 0.00917495 RMS(Int)= 0.37029189 Iteration 9 RMS(Cart)= 0.00233168 RMS(Int)= 0.34486269 Iteration 10 RMS(Cart)= 0.00054210 RMS(Int)= 0.31971836 Iteration 11 RMS(Cart)= 0.00033577 RMS(Int)= 0.29568027 Iteration 12 RMS(Cart)= 0.00026032 RMS(Int)= 0.27534655 Iteration 13 RMS(Cart)= 0.00015195 RMS(Int)= 0.26456436 Iteration 14 RMS(Cart)= 0.00005943 RMS(Int)= 0.26099875 Iteration 15 RMS(Cart)= 0.00004300 RMS(Int)= 0.25847766 Iteration 16 RMS(Cart)= 0.00003791 RMS(Int)= 0.25625434 Iteration 17 RMS(Cart)= 0.00003577 RMS(Int)= 0.25416517 Iteration 18 RMS(Cart)= 0.00003460 RMS(Int)= 0.25213546 Iteration 19 RMS(Cart)= 0.00003404 RMS(Int)= 0.25012952 Iteration 20 RMS(Cart)= 0.00003384 RMS(Int)= 0.24812012 Iteration 21 RMS(Cart)= 0.00003385 RMS(Int)= 0.24607984 Iteration 22 RMS(Cart)= 0.00003445 RMS(Int)= 0.24396526 Iteration 23 RMS(Cart)= 0.00003455 RMS(Int)= 0.24171262 Iteration 24 RMS(Cart)= 0.00003532 RMS(Int)= 0.23912267 Iteration 25 RMS(Cart)= 0.00003953 RMS(Int)= 0.23468799 Iteration 26 RMS(Cart)= 0.00005275 RMS(Int)= 0.23227209 Iteration 27 RMS(Cart)= 0.00008330 RMS(Int)= 0.22957280 Iteration 28 RMS(Cart)= 0.00015217 RMS(Int)= 0.22690338 Iteration 29 RMS(Cart)= 0.00029105 RMS(Int)= 0.22381512 Iteration 30 RMS(Cart)= 0.00369449 RMS(Int)= 0.20222003 Iteration 31 RMS(Cart)= 0.00189070 RMS(Int)= 0.19321027 Iteration 32 RMS(Cart)= 0.00270958 RMS(Int)= 0.16931794 Iteration 33 RMS(Cart)= 0.00015198 RMS(Int)= 0.16629662 Iteration 34 RMS(Cart)= 0.00027055 RMS(Int)= 0.16336348 Iteration 35 RMS(Cart)= 0.00024963 RMS(Int)= 0.16041215 Iteration 36 RMS(Cart)= 0.00053945 RMS(Int)= 0.15755376 New curvilinear step failed, DQL= 3.15D+00 SP=-9.96D-01. ITry= 1 IFail=1 DXMaxC= 9.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00172726 RMS(Int)= 0.05924172 Iteration 2 RMS(Cart)= 0.00257449 RMS(Int)= 0.05675714 Iteration 3 RMS(Cart)= 0.08900779 RMS(Int)= 0.03661396 New curvilinear step failed, DQL= 4.27D+00 SP=-1.87D-01. ITry= 2 IFail=1 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00167431 RMS(Int)= 0.05240662 Iteration 2 RMS(Cart)= 0.09537991 RMS(Int)= 0.03136871 Iteration 3 RMS(Cart)= 0.01796648 RMS(Int)= 0.02925876 SLEqS3 Cycle: 137 Max:0.518394E-01 RMS:0.108098E-01 Conv:0.368171E-02 Iteration 4 RMS(Cart)= 0.04405031 RMS(Int)= 0.01972559 Iteration 5 RMS(Cart)= 0.00235550 RMS(Int)= 0.01851993 Iteration 6 RMS(Cart)= 0.00190458 RMS(Int)= 0.39264139 Iteration 7 RMS(Cart)= 0.08188718 RMS(Int)= 0.38898068 Iteration 8 RMS(Cart)= 0.00306313 RMS(Int)= 0.36410498 Iteration 9 RMS(Cart)= 0.00113292 RMS(Int)= 0.33885418 Iteration 10 RMS(Cart)= 0.00044327 RMS(Int)= 0.31407013 Iteration 11 RMS(Cart)= 0.00026631 RMS(Int)= 0.29086873 Iteration 12 RMS(Cart)= 0.00018774 RMS(Int)= 0.27325422 Iteration 13 RMS(Cart)= 0.00009167 RMS(Int)= 0.26562731 Iteration 14 RMS(Cart)= 0.00004167 RMS(Int)= 0.26252142 Iteration 15 RMS(Cart)= 0.00003276 RMS(Int)= 0.26012924 Iteration 16 RMS(Cart)= 0.00002972 RMS(Int)= 0.25796146 Iteration 17 RMS(Cart)= 0.00002841 RMS(Int)= 0.25589942 Iteration 18 RMS(Cart)= 0.00002773 RMS(Int)= 0.25388244 Iteration 19 RMS(Cart)= 0.00002715 RMS(Int)= 0.25187812 Iteration 20 RMS(Cart)= 0.00002703 RMS(Int)= 0.24986232 Iteration 21 RMS(Cart)= 0.00002711 RMS(Int)= 0.24780559 Iteration 22 RMS(Cart)= 0.00002736 RMS(Int)= 0.24566277 Iteration 23 RMS(Cart)= 0.00002781 RMS(Int)= 0.24333981 Iteration 24 RMS(Cart)= 0.00004938 RMS(Int)= 0.23783457 Iteration 25 RMS(Cart)= 0.00002138 RMS(Int)= 0.23558838 Iteration 26 RMS(Cart)= 0.00005824 RMS(Int)= 0.23301342 Iteration 27 RMS(Cart)= 0.00026473 RMS(Int)= 0.22730691 Iteration 28 RMS(Cart)= 0.00009591 RMS(Int)= 0.22502053 Iteration 29 RMS(Cart)= 0.00272469 RMS(Int)= 0.20204465 Iteration 30 RMS(Cart)= 0.00133300 RMS(Int)= 0.19270849 Iteration 31 RMS(Cart)= 0.00072220 RMS(Int)= 0.16913305 Iteration 32 RMS(Cart)= 0.00052843 RMS(Int)= 0.16445697 Iteration 33 RMS(Cart)= 0.00023694 RMS(Int)= 0.15442364 New curvilinear step failed, DQL= 3.29D+00 SP=-9.86D-01. ITry= 3 IFail=1 DXMaxC= 7.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00162083 RMS(Int)= 0.04557326 Iteration 2 RMS(Cart)= 0.08884212 RMS(Int)= 0.02654831 Iteration 3 RMS(Cart)= 0.04592359 RMS(Int)= 0.02300691 Iteration 4 RMS(Cart)= 0.00993971 RMS(Int)= 0.02093025 Iteration 5 RMS(Cart)= 0.00151102 RMS(Int)= 0.39417497 Iteration 6 RMS(Cart)= 0.05160791 RMS(Int)= 0.39602752 Iteration 7 RMS(Cart)= 0.02528718 RMS(Int)= 0.37760708 Iteration 8 RMS(Cart)= 0.00093679 RMS(Int)= 0.35217412 Iteration 9 RMS(Cart)= 0.00036229 RMS(Int)= 0.32696278 Iteration 10 RMS(Cart)= 0.00023267 RMS(Int)= 0.30262703 Iteration 11 RMS(Cart)= 0.00018776 RMS(Int)= 0.28143693 Iteration 12 RMS(Cart)= 0.00011302 RMS(Int)= 0.27061041 Iteration 13 RMS(Cart)= 0.00005336 RMS(Int)= 0.26565360 Iteration 14 RMS(Cart)= 0.00003113 RMS(Int)= 0.26294913 Iteration 15 RMS(Cart)= 0.00002662 RMS(Int)= 0.26069497 Iteration 16 RMS(Cart)= 0.00002463 RMS(Int)= 0.25857943 Iteration 17 RMS(Cart)= 0.00002397 RMS(Int)= 0.25654347 Iteration 18 RMS(Cart)= 0.00002330 RMS(Int)= 0.25453436 Iteration 19 RMS(Cart)= 0.00002313 RMS(Int)= 0.25252791 Iteration 20 RMS(Cart)= 0.00002315 RMS(Int)= 0.25049711 Iteration 21 RMS(Cart)= 0.00002353 RMS(Int)= 0.24840356 Iteration 22 RMS(Cart)= 0.00002362 RMS(Int)= 0.24619069 Iteration 23 RMS(Cart)= 0.00005356 RMS(Int)= 0.23995913 Iteration 24 RMS(Cart)= 0.00001123 RMS(Int)= 0.23778501 Iteration 25 RMS(Cart)= 0.00009086 RMS(Int)= 0.23507450 Iteration 26 RMS(Cart)= 0.00014119 RMS(Int)= 0.23246021 Iteration 27 RMS(Cart)= 0.00043965 RMS(Int)= 0.22957576 Iteration 28 RMS(Cart)= 0.00012496 RMS(Int)= 0.22721582 New curvilinear step failed, DQL= 2.03D+00 SP=-9.92D-01. ITry= 4 IFail=1 DXMaxC= 6.69D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00157333 RMS(Int)= 0.03873826 Iteration 2 RMS(Cart)= 0.08810884 RMS(Int)= 0.01691784 SLEqS3 Cycle: 691 Max:0.470912E-01 RMS:0.889712E-02 Conv:0.171575E-04 SLEqS3 Cycle: 221 Max:0.267448E-03 RMS:0.436460E-04 Conv:0.171575E-04 New curvilinear step failed, DQL= 4.38D+00 SP=-2.10D-02. ITry= 5 IFail=1 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00143080 RMS(Int)= 0.03209983 SLEqS3 Cycle: 60 Max:0.148376 RMS: 3792.21 Conv:0.232839E-01 Iteration 2 RMS(Cart)= 0.07085379 RMS(Int)= 0.01760964 Iteration 3 RMS(Cart)= 0.00506768 RMS(Int)= 0.01698583 Iteration 4 RMS(Cart)= 0.02923109 RMS(Int)= 0.01089980 SLEqS3 Cycle: 526 Max:0.258049E-03 RMS: 11.0235 Conv:0.657954E-04 Iteration 5 RMS(Cart)= 0.00040067 RMS(Int)= 0.01081000 Iteration 6 RMS(Cart)= 0.00039437 RMS(Int)= 0.01072135 Iteration 7 RMS(Cart)= 0.00038650 RMS(Int)= 0.01063383 Iteration 8 RMS(Cart)= 0.00037876 RMS(Int)= 0.01054710 Iteration 9 RMS(Cart)= 0.00037081 RMS(Int)= 0.01046017 Iteration 10 RMS(Cart)= 0.00036217 RMS(Int)= 0.01036836 Iteration 11 RMS(Cart)= 0.00035064 RMS(Int)= 0.39787589 Iteration 12 RMS(Cart)= 0.04232382 RMS(Int)= 0.39800360 Iteration 13 RMS(Cart)= 0.00434369 RMS(Int)= 0.37293127 Iteration 14 RMS(Cart)= 0.00099782 RMS(Int)= 0.34759521 Iteration 15 RMS(Cart)= 0.00029749 RMS(Int)= 0.32259612 Iteration 16 RMS(Cart)= 0.00017347 RMS(Int)= 0.29877791 Iteration 17 RMS(Cart)= 0.00012891 RMS(Int)= 0.27890409 Iteration 18 RMS(Cart)= 0.00007162 RMS(Int)= 0.26898736 Iteration 19 RMS(Cart)= 0.00002687 RMS(Int)= 0.26589056 Iteration 20 RMS(Cart)= 0.00002616 RMS(Int)= 0.26224219 Iteration 21 RMS(Cart)= 0.00001949 RMS(Int)= 0.26016969 Iteration 22 RMS(Cart)= 0.00001787 RMS(Int)= 0.25812283 Iteration 23 RMS(Cart)= 0.00001439 RMS(Int)= 0.25589097 Iteration 24 RMS(Cart)= 0.00001772 RMS(Int)= 0.25388565 Iteration 25 RMS(Cart)= 0.00001926 RMS(Int)= 0.25183771 Iteration 26 RMS(Cart)= 0.00001763 RMS(Int)= 0.24975340 Iteration 27 RMS(Cart)= 0.00001736 RMS(Int)= 0.24757026 Iteration 28 RMS(Cart)= 0.00004202 RMS(Int)= 0.24109594 Iteration 29 RMS(Cart)= 0.00000970 RMS(Int)= 0.23894094 Iteration 30 RMS(Cart)= 0.00001895 RMS(Int)= 0.23633434 Iteration 31 RMS(Cart)= 0.00012457 RMS(Int)= 0.23296931 Iteration 32 RMS(Cart)= 0.00054968 RMS(Int)= 0.22908157 Iteration 33 RMS(Cart)= 0.00131551 RMS(Int)= 0.20564286 Iteration 34 RMS(Cart)= 0.00035265 RMS(Int)= 0.19055961 Iteration 35 RMS(Cart)= 0.00093705 RMS(Int)= 0.17326698 New curvilinear step failed, DQL= 1.11D+00 SP=-1.00D+00. ITry= 6 IFail=1 DXMaxC= 4.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00119832 RMS(Int)= 0.02562212 SLEqS3 Cycle: 60 Max:0.115481 RMS: 527.680 Conv:0.325184E-02 Iteration 2 RMS(Cart)= 0.07475200 RMS(Int)= 0.01412717 Iteration 3 RMS(Cart)= 0.00784716 RMS(Int)= 0.01275376 Iteration 4 RMS(Cart)= 0.01895484 RMS(Int)= 0.00792380 SLEqS3 Cycle: 691 Max:0.218784E-01 RMS:0.356846E-02 Conv:0.764801E-04 Iteration 5 RMS(Cart)= 0.00030877 RMS(Int)= 0.00784430 Iteration 6 RMS(Cart)= 0.00030214 RMS(Int)= 0.00776602 Iteration 7 RMS(Cart)= 0.00029566 RMS(Int)= 0.00768875 Iteration 8 RMS(Cart)= 0.00028928 RMS(Int)= 0.00761214 Iteration 9 RMS(Cart)= 0.00028294 RMS(Int)= 0.00753551 Iteration 10 RMS(Cart)= 0.00027653 RMS(Int)= 0.00745717 Iteration 11 RMS(Cart)= 0.00026975 RMS(Int)= 0.00736961 Iteration 12 RMS(Cart)= 0.00026136 RMS(Int)= 0.39703507 New curvilinear step failed, DQL= 4.38D+00 SP=-9.66D-01. ITry= 7 IFail=1 DXMaxC= 3.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00093869 RMS(Int)= 0.01917410 SLEqS3 Cycle: 60 Max:0.822908E-01 RMS: 1106.54 Conv:0.684410E-02 Iteration 2 RMS(Cart)= 0.05438841 RMS(Int)= 0.01048947 Iteration 3 RMS(Cart)= 0.02027233 RMS(Int)= 0.00505794 Iteration 4 RMS(Cart)= 0.00015846 RMS(Int)= 0.00502318 Iteration 5 RMS(Cart)= 0.00015622 RMS(Int)= 0.00498888 Iteration 6 RMS(Cart)= 0.00015402 RMS(Int)= 0.00495503 Iteration 7 RMS(Cart)= 0.00015187 RMS(Int)= 0.00492160 Iteration 8 RMS(Cart)= 0.00014975 RMS(Int)= 0.00488859 Iteration 9 RMS(Cart)= 0.00014768 RMS(Int)= 0.00485598 Iteration 10 RMS(Cart)= 0.00014564 RMS(Int)= 0.00482375 Iteration 11 RMS(Cart)= 0.00014363 RMS(Int)= 0.00479189 Iteration 12 RMS(Cart)= 0.00014166 RMS(Int)= 0.00476037 Iteration 13 RMS(Cart)= 0.00013972 RMS(Int)= 0.00472916 Iteration 14 RMS(Cart)= 0.00013781 RMS(Int)= 0.00469824 Iteration 15 RMS(Cart)= 0.00013593 RMS(Int)= 0.00466756 Iteration 16 RMS(Cart)= 0.00013406 RMS(Int)= 0.00463706 Iteration 17 RMS(Cart)= 0.00013221 RMS(Int)= 0.00460664 Iteration 18 RMS(Cart)= 0.00013036 RMS(Int)= 0.00457616 Iteration 19 RMS(Cart)= 0.00012849 RMS(Int)= 0.00454528 Iteration 20 RMS(Cart)= 0.00012655 RMS(Int)= 0.00451326 Iteration 21 RMS(Cart)= 0.00012451 RMS(Int)= 0.00447704 Iteration 22 RMS(Cart)= 0.00012204 RMS(Int)= 0.00405990 Iteration 23 RMS(Cart)= 0.00000000 RMS(Int)= 0.00405840 ITry= 8 IFail=0 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 0.00085 0.00000 0.00255 0.00057 2.66122 R2 2.83062 0.00003 0.00000 -0.00047 -0.00134 2.82928 R3 2.29882 -0.00007 0.00000 -0.00022 0.00104 2.29986 R4 10.38129 0.00004 0.00000 -0.28896 -0.07154 10.30976 R5 2.66254 0.00042 0.00000 -0.00074 0.00113 2.66367 R6 2.82896 0.00046 0.00000 -0.00039 0.00166 2.83062 R7 2.29875 0.00006 0.00000 0.00006 -0.00114 2.29760 R8 2.54835 0.00020 0.00000 0.00038 -0.00320 2.54516 R9 2.06073 0.00001 0.00000 0.00016 0.00005 2.06077 R10 2.06054 0.00003 0.00000 -0.00019 0.00112 2.06166 R11 2.80013 -0.00009 0.00000 -0.00006 0.00562 2.80575 R12 2.53570 0.00023 0.00000 -0.00009 -0.00121 2.53449 R13 2.08078 0.00000 0.00000 -0.00005 0.00099 2.08177 R14 2.87554 0.00004 0.00000 0.00116 -0.00045 2.87509 R15 2.12656 0.00023 0.00000 -0.00113 0.01515 2.14172 R16 2.12645 0.00000 0.00000 -0.00106 -0.00007 2.12638 R17 2.80070 -0.00016 0.00000 0.00031 0.00546 2.80615 R18 2.12622 -0.00007 0.00000 -0.00085 -0.00170 2.12452 R19 2.12728 0.00001 0.00000 0.00024 0.00065 2.12793 R20 2.53640 -0.00028 0.00000 0.00029 0.00183 2.53823 R21 2.08063 0.00001 0.00000 -0.00020 -0.00056 2.08007 R22 2.73607 0.00015 0.00000 -0.00016 -0.00341 2.73266 R23 2.07878 -0.00002 0.00000 -0.00005 0.00088 2.07967 R24 2.07883 -0.00002 0.00000 0.00000 0.00133 2.08016 A1 1.88816 0.00036 0.00000 -0.00057 0.00383 1.89199 A2 2.04607 -0.00041 0.00000 0.00190 0.00078 2.04685 A3 3.14159 0.00028 0.00000 0.01102 0.00000 3.14159 A4 2.34894 0.00005 0.00000 -0.00135 -0.00464 2.34430 A5 1.25343 -0.00014 0.00000 0.00937 -0.00383 1.24960 A6 1.09553 0.00019 0.00000 -0.01066 -0.00078 1.09474 A7 1.87811 -0.00045 0.00000 -0.00010 -0.00495 1.87315 A8 1.88913 0.00011 0.00000 0.00017 0.00234 1.89147 A9 2.04291 -0.00011 0.00000 0.00015 -0.00112 2.04179 A10 2.35115 0.00000 0.00000 -0.00032 -0.00123 2.34992 A11 1.88405 0.00014 0.00000 0.00034 -0.00062 1.88344 A12 2.12315 -0.00003 0.00000 -0.00026 0.00147 2.12461 A13 2.27598 -0.00011 0.00000 -0.00008 -0.00085 2.27513 A14 1.88532 -0.00016 0.00000 0.00011 -0.00062 1.88470 A15 2.12296 0.00008 0.00000 0.00100 0.00019 2.12315 A16 2.27491 0.00008 0.00000 -0.00111 0.00043 2.27534 A17 2.15316 -0.00014 0.00000 -0.00083 0.00562 2.15878 A18 2.01151 0.00008 0.00000 0.00046 -0.00167 2.00984 A19 2.11851 0.00007 0.00000 0.00036 -0.00395 2.11456 A20 2.02223 0.00004 0.00000 -0.00209 -0.00552 2.01671 A21 1.88739 -0.00033 0.00000 0.00182 -0.00209 1.88530 A22 1.88781 0.00008 0.00000 0.00341 -0.00183 1.88598 A23 1.90184 0.00030 0.00000 -0.00672 0.01203 1.91388 A24 1.90218 -0.00016 0.00000 -0.00008 0.00201 1.90419 A25 1.85535 0.00008 0.00000 0.00434 -0.00483 1.85051 A26 2.02219 0.00004 0.00000 -0.00126 -0.00123 2.02096 A27 1.90158 0.00003 0.00000 -0.00092 -0.00023 1.90134 A28 1.90382 -0.00004 0.00000 0.00044 0.00043 1.90424 A29 1.88941 -0.00008 0.00000 0.00217 0.00211 1.89152 A30 1.88215 0.00006 0.00000 -0.00195 -0.00195 1.88020 A31 1.85789 -0.00002 0.00000 0.00180 0.00107 1.85896 A32 2.15258 0.00005 0.00000 -0.00163 0.00217 2.15476 A33 2.01193 -0.00004 0.00000 0.00127 0.00029 2.01223 A34 2.11865 0.00000 0.00000 0.00033 -0.00249 2.11616 A35 2.10623 0.00001 0.00000 -0.00011 -0.00143 2.10480 A36 2.12714 -0.00004 0.00000 0.00011 0.00178 2.12892 A37 2.04981 0.00004 0.00000 -0.00001 -0.00035 2.04946 A38 2.10615 0.00000 0.00000 0.00020 -0.00170 2.10445 A39 2.12669 0.00002 0.00000 -0.00006 0.00074 2.12744 A40 2.05034 -0.00003 0.00000 -0.00013 0.00096 2.05130 A41 2.86802 -0.00011 0.00000 0.03150 0.00546 2.87348 D1 -0.00414 -0.00005 0.00000 -0.00969 -0.00252 -0.00666 D2 3.13196 0.00015 0.00000 -0.01203 -0.00610 3.12586 D3 0.68408 0.00002 0.00000 -0.10616 -0.02476 0.65932 D4 0.00219 0.00011 0.00000 0.00635 0.00159 0.00378 D5 -3.13816 0.00008 0.00000 0.00609 0.00038 -3.13778 D6 -3.13255 -0.00014 0.00000 0.00925 0.00600 -3.12655 D7 0.01028 -0.00017 0.00000 0.00899 0.00480 0.01508 D8 -3.13940 -0.00008 0.00000 -0.00127 0.00159 -3.13781 D9 0.00343 -0.00011 0.00000 -0.00153 0.00038 0.00381 D10 -0.58932 0.00002 0.00000 0.14521 0.02970 -0.55962 D11 0.09890 0.00003 0.00000 0.04637 0.00746 0.10636 D12 -3.03720 -0.00002 0.00000 0.05483 0.01104 -3.02616 D13 0.00449 -0.00001 0.00000 0.00940 0.00250 0.00700 D14 -3.13714 0.00002 0.00000 0.01047 0.00395 -3.13319 D15 -0.00317 0.00008 0.00000 -0.00551 -0.00156 -0.00473 D16 3.13737 0.00003 0.00000 -0.00787 -0.00142 3.13595 D17 3.13847 0.00004 0.00000 -0.00685 -0.00337 3.13510 D18 -0.00418 -0.00001 0.00000 -0.00921 -0.00323 -0.00741 D19 0.00058 -0.00011 0.00000 -0.00050 -0.00002 0.00056 D20 3.14079 -0.00008 0.00000 -0.00021 0.00133 -3.14107 D21 -3.13983 -0.00006 0.00000 0.00214 -0.00017 -3.14000 D22 0.00037 -0.00003 0.00000 0.00243 0.00118 0.00155 D23 -0.06389 -0.00011 0.00000 -0.04569 -0.01628 -0.08016 D24 2.07610 0.00005 0.00000 -0.05455 -0.00600 2.07010 D25 -2.20463 0.00001 0.00000 -0.04680 -0.01364 -2.21827 D26 3.08185 -0.00002 0.00000 -0.04339 -0.01741 3.06444 D27 -1.06135 0.00013 0.00000 -0.05226 -0.00714 -1.06849 D28 0.94110 0.00010 0.00000 -0.04450 -0.01478 0.92633 D29 0.00108 0.00009 0.00000 -0.00163 0.00106 0.00214 D30 -3.13872 0.00007 0.00000 -0.00232 -0.00157 -3.14028 D31 3.13829 0.00000 0.00000 -0.00406 0.00227 3.14055 D32 -0.00151 -0.00002 0.00000 -0.00475 -0.00036 -0.00187 D33 0.09429 0.00006 0.00000 0.07028 0.02281 0.11710 D34 2.22905 -0.00001 0.00000 0.07152 0.02453 2.25358 D35 -2.03266 -0.00003 0.00000 0.07340 0.02591 -2.00674 D36 -2.03804 0.00023 0.00000 0.07467 0.02003 -2.01801 D37 0.09671 0.00017 0.00000 0.07591 0.02176 0.11847 D38 2.11819 0.00015 0.00000 0.07779 0.02314 2.14133 D39 2.22744 0.00006 0.00000 0.07322 0.01806 2.24549 D40 -1.92099 0.00000 0.00000 0.07446 0.01978 -1.90121 D41 0.10049 -0.00003 0.00000 0.07634 0.02116 0.12165 D42 2.48190 -0.00002 0.00000 0.36259 0.09649 2.57839 D43 -1.58945 0.00001 0.00000 0.35673 0.09619 -1.49326 D44 0.45818 0.00002 0.00000 0.35556 0.10204 0.56022 D45 -0.07233 0.00002 0.00000 -0.05529 -0.01748 -0.08981 D46 3.07599 0.00002 0.00000 -0.04991 -0.01490 3.06109 D47 -2.21352 0.00003 0.00000 -0.05491 -0.01797 -2.23149 D48 0.93480 0.00003 0.00000 -0.04952 -0.01539 0.91941 D49 2.06611 0.00005 0.00000 -0.05712 -0.01929 2.04682 D50 -1.06875 0.00006 0.00000 -0.05173 -0.01671 -1.08546 D51 0.00992 -0.00005 0.00000 0.00839 0.00211 0.01203 D52 -3.13555 0.00000 0.00000 0.00552 0.00288 -3.13267 D53 -3.13880 -0.00005 0.00000 0.00269 -0.00061 -3.13941 D54 -0.00109 0.00000 0.00000 -0.00018 0.00016 -0.00092 D55 0.02912 0.00000 0.00000 0.02266 0.00685 0.03597 D56 -3.11419 0.00001 0.00000 0.02333 0.00936 -3.10483 D57 -3.10877 -0.00006 0.00000 0.02541 0.00611 -3.10266 D58 0.03111 -0.00004 0.00000 0.02607 0.00862 0.03973 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.228228 0.001800 NO RMS Displacement 0.068725 0.001200 NO Predicted change in Energy= 8.198621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.634664 -1.728916 0.305255 2 8 0 -5.868078 -2.407962 0.277294 3 6 0 -6.574201 -1.949278 -0.853121 4 6 0 -5.724575 -0.940559 -1.563277 5 6 0 -4.574162 -0.809959 -0.875187 6 1 0 -6.061449 -0.447566 -2.475799 7 1 0 -3.704782 -0.178892 -1.065379 8 8 0 -7.679035 -2.420344 -1.042071 9 8 0 -3.881097 -1.979000 1.227622 10 6 0 1.688130 1.892817 1.491731 11 6 0 1.013370 1.597158 0.202646 12 6 0 1.898799 0.995904 -0.878679 13 6 0 3.278193 0.639392 -0.460044 14 6 0 3.777192 0.913984 0.756388 15 6 0 2.965442 1.577563 1.752290 16 1 0 1.402198 0.072980 -1.285534 17 1 0 0.143661 0.901752 0.413580 18 1 0 0.560724 2.553064 -0.181413 19 1 0 1.060851 2.397460 2.243683 20 1 0 3.885841 0.132917 -1.225448 21 1 0 4.806638 0.645751 1.038200 22 1 0 3.436066 1.809890 2.719882 23 1 0 1.977474 1.721432 -1.736241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408259 0.000000 3 C 2.269845 1.409552 0.000000 4 C 2.302353 2.358297 1.497898 0.000000 5 C 1.497193 2.357126 2.301888 1.346839 0.000000 6 H 3.378141 3.385271 2.269612 1.090514 2.214793 7 H 2.268457 3.383987 3.378296 2.215312 1.090982 8 O 3.400228 2.240634 1.215838 2.506259 3.501632 9 O 1.217031 2.243930 3.403407 3.502269 2.503757 10 C 7.382574 8.778829 9.408833 8.503487 7.219668 11 C 6.555424 7.962467 8.441746 7.413393 6.178709 12 C 7.177220 8.558443 8.970311 7.895214 6.720147 13 C 8.295051 9.668728 10.194380 9.206694 7.995777 14 C 8.828803 10.212545 10.860024 9.955087 8.682115 15 C 8.413579 9.802606 10.499121 9.635887 8.333638 16 H 6.497780 7.839287 8.240112 7.203840 6.055151 17 H 5.455688 6.863947 7.406927 6.460516 5.181576 18 H 6.750131 8.133369 8.463417 7.322564 6.177241 19 H 7.295436 8.658454 9.315490 8.466247 7.195017 20 H 8.854857 10.190841 10.671769 9.676083 8.519587 21 H 9.762911 11.128957 11.825175 10.963144 9.683984 22 H 9.137300 10.503504 11.274003 10.479874 9.162526 23 H 7.732591 9.091693 9.348002 8.150930 7.076248 6 7 8 9 10 6 H 0.000000 7 H 2.759592 0.000000 8 O 2.926434 4.562821 0.000000 9 O 4.562296 2.920501 4.446416 0.000000 10 C 9.015246 6.317776 10.619194 6.788005 0.000000 11 C 7.836327 5.198384 9.656477 6.147787 1.484741 12 C 8.246208 5.728448 10.170170 6.833283 2.543163 13 C 9.616322 7.056767 11.391294 7.807665 2.812259 14 C 10.445080 7.777733 12.066372 8.200049 2.421367 15 C 10.171658 7.450924 11.708825 7.733014 1.341194 16 H 7.575864 5.117925 9.420442 6.199983 3.332681 17 H 6.976571 4.262114 8.622633 5.015981 2.128381 18 H 7.623723 5.141938 9.662771 6.500366 2.122824 19 H 9.005267 6.348129 10.506809 6.678970 1.101624 20 H 10.042356 7.598711 11.844793 8.414456 3.912830 21 H 11.474268 8.806210 13.023843 9.077551 3.389093 22 H 11.058661 8.323170 12.473677 8.373972 2.137875 23 H 8.359173 6.029039 10.530163 7.536612 3.245442 11 12 13 14 15 11 C 0.000000 12 C 1.521431 0.000000 13 C 2.546743 1.484953 0.000000 14 C 2.900356 2.491689 1.343171 0.000000 15 C 2.492462 2.897939 2.423304 1.446062 0.000000 16 H 2.165406 1.124247 2.126409 3.243043 3.733079 17 H 1.133348 2.181584 3.264559 3.649687 3.195515 18 H 1.125232 2.168265 3.335329 3.729842 3.236275 19 H 2.192846 3.523586 3.913764 3.433839 2.131000 20 H 3.526265 2.193931 1.100725 2.132966 3.435267 21 H 3.999026 3.500365 2.140308 1.100512 2.183621 22 H 3.500170 3.996924 3.392185 2.185022 1.100771 23 H 2.168921 1.126052 2.119283 3.178703 3.628585 16 17 18 19 20 16 H 0.000000 17 H 2.271072 0.000000 18 H 2.842179 1.804104 0.000000 19 H 4.239705 2.535283 2.481014 0.000000 20 H 2.485093 4.157094 4.243056 5.014338 0.000000 21 H 4.161492 4.711586 4.811765 4.307272 2.496991 22 H 4.816309 4.121125 4.151796 2.492719 4.310471 23 H 1.803183 2.942189 2.261920 4.139686 2.534986 21 22 23 21 H 0.000000 22 H 2.462061 0.000000 23 H 4.105944 4.689599 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.044939 -0.702095 -0.222359 2 8 0 -4.429638 -0.875468 -0.411420 3 6 0 -5.063837 0.305657 0.023979 4 6 0 -4.010850 1.259945 0.497532 5 6 0 -2.813284 0.661200 0.351532 6 1 0 -4.263564 2.250000 0.878516 7 1 0 -1.809826 1.022894 0.580638 8 8 0 -6.276642 0.341594 -0.053963 9 8 0 -2.319830 -1.630822 -0.527069 10 6 0 4.219443 -0.794417 1.090135 11 6 0 3.342543 0.366407 0.793497 12 6 0 3.844741 1.307900 -0.291002 13 6 0 5.061692 0.865540 -1.017937 14 6 0 5.758945 -0.235628 -0.693320 15 6 0 5.336882 -1.077052 0.404388 16 1 0 3.023551 1.471388 -1.041235 17 1 0 2.319476 -0.030436 0.510078 18 1 0 3.197581 0.946609 1.746649 19 1 0 3.888550 -1.429385 1.927332 20 1 0 5.372089 1.512479 -1.852633 21 1 0 6.662946 -0.536511 -1.244117 22 1 0 5.965076 -1.947182 0.649220 23 1 0 4.064990 2.312980 0.166488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1580773 0.1418420 0.1381797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.4334205540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018661 -0.000589 -0.000266 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.935769636533E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9979 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 0.001660756 0.000642734 0.001918740 2 8 0.000334816 0.000512979 -0.000317285 3 6 0.000191198 0.000192243 -0.000368750 4 6 -0.001911101 -0.000417271 -0.000942879 5 6 0.002217495 0.000461173 0.000529418 6 1 -0.000234043 -0.000045411 0.000037987 7 1 -0.000220838 -0.000213801 0.000128643 8 8 -0.001313708 -0.000602358 -0.000317307 9 8 -0.000774425 -0.000534889 -0.000686373 10 6 -0.003146834 0.000805518 -0.001004403 11 6 -0.001306343 -0.001481125 0.003045959 12 6 0.001588124 -0.000080588 0.001235641 13 6 -0.001197206 0.000379734 0.000590001 14 6 0.000257965 -0.001151624 -0.002340714 15 6 -0.000033474 0.000452472 0.000832294 16 1 0.000039929 -0.000251569 -0.000123453 17 1 0.004494757 0.002245341 -0.000890846 18 1 0.000211913 -0.000254595 -0.000282083 19 1 -0.000145119 -0.000297712 -0.000216336 20 1 -0.000116987 0.000019870 -0.000282364 21 1 -0.000282352 -0.000015594 -0.000394813 22 1 -0.000294085 -0.000192367 -0.000342804 23 1 -0.000020440 -0.000173160 0.000191728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004494757 RMS 0.001122697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954937 RMS 0.000775838 Search for a saddle point. Step number 111 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00013 0.00111 0.00188 0.00648 0.00744 Eigenvalues --- 0.01286 0.01551 0.01878 0.02280 0.02742 Eigenvalues --- 0.03089 0.03540 0.03762 0.04022 0.04219 Eigenvalues --- 0.05376 0.06036 0.06541 0.06970 0.07971 Eigenvalues --- 0.09557 0.09716 0.10587 0.11502 0.11665 Eigenvalues --- 0.12416 0.12730 0.13022 0.15240 0.15567 Eigenvalues --- 0.16653 0.18462 0.21476 0.21981 0.24266 Eigenvalues --- 0.29353 0.30076 0.31947 0.32764 0.33903 Eigenvalues --- 0.34711 0.35480 0.35722 0.36156 0.36573 Eigenvalues --- 0.37003 0.37371 0.38495 0.42013 0.43963 Eigenvalues --- 0.44780 0.47073 0.51153 0.53739 0.61059 Eigenvalues --- 0.73962 0.76071 0.78796 0.90847 1.18685 Eigenvalues --- 1.35571 3.56638 4.62631 Eigenvectors required to have negative eigenvalues: D10 D3 D42 D43 D44 1 0.63953 -0.58934 0.21400 0.20950 0.20864 R4 D12 A3 A6 A5 1 -0.14656 0.10072 0.07390 -0.06787 0.06380 RFO step: Lambda0=1.661875038D-06 Lambda=-1.94603452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02543382 RMS(Int)= 0.00649470 New curvilinear step failed, DQL= 4.44D+00 SP=-1.03D-01. ITry= 1 IFail=1 DXMaxC= 8.85D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02289044 RMS(Int)= 0.00583591 New curvilinear step failed, DQL= 4.44D+00 SP=-1.11D-01. ITry= 2 IFail=1 DXMaxC= 7.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02034706 RMS(Int)= 0.00517992 New curvilinear step failed, DQL= 4.44D+00 SP=-1.15D-01. ITry= 3 IFail=1 DXMaxC= 7.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01780368 RMS(Int)= 0.00452651 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.39994340 SLEqS3 Cycle: 691 Max:0.125890E-01 RMS:0.179999E-02 Conv:0.291599E-06 SLEqS3 Cycle: 691 Max:0.973481E-02 RMS:0.204496E-02 Conv:0.291599E-06 Iteration 3 RMS(Cart)= 0.00005625 RMS(Int)= 0.39993227 SLEqS3 Cycle: 691 Max:0.973641E-02 RMS:0.204481E-02 Conv:0.291159E-06 SLEqS3 Cycle: 691 Max:0.973548E-02 RMS:0.204464E-02 Conv:0.291159E-06 Iteration 4 RMS(Cart)= 0.00005573 RMS(Int)= 0.39992126 SLEqS3 Cycle: 691 Max:0.973693E-02 RMS:0.204448E-02 Conv:0.290724E-06 SLEqS3 Cycle: 691 Max:0.973624E-02 RMS:0.204432E-02 Conv:0.290724E-06 Iteration 5 RMS(Cart)= 0.00005523 RMS(Int)= 0.39991035 SLEqS3 Cycle: 691 Max:0.973763E-02 RMS:0.204416E-02 Conv:0.290292E-06 SLEqS3 Cycle: 691 Max:0.973663E-02 RMS:0.204400E-02 Conv:0.290292E-06 Iteration 6 RMS(Cart)= 0.00005472 RMS(Int)= 0.39989954 SLEqS3 Cycle: 691 Max:0.973826E-02 RMS:0.204385E-02 Conv:0.289865E-06 SLEqS3 Cycle: 691 Max:0.973734E-02 RMS:0.204369E-02 Conv:0.289865E-06 Iteration 7 RMS(Cart)= 0.00005423 RMS(Int)= 0.39988883 SLEqS3 Cycle: 691 Max:0.973939E-02 RMS:0.204354E-02 Conv:0.289441E-06 SLEqS3 Cycle: 691 Max:0.973794E-02 RMS:0.204338E-02 Conv:0.289441E-06 Iteration 8 RMS(Cart)= 0.00005375 RMS(Int)= 0.39987822 SLEqS3 Cycle: 691 Max:0.973948E-02 RMS:0.204324E-02 Conv:0.289021E-06 SLEqS3 Cycle: 691 Max:0.973855E-02 RMS:0.204308E-02 Conv:0.289021E-06 Iteration 9 RMS(Cart)= 0.00005326 RMS(Int)= 0.39986771 SLEqS3 Cycle: 691 Max:0.974003E-02 RMS:0.204293E-02 Conv:0.288605E-06 SLEqS3 Cycle: 691 Max:0.973908E-02 RMS:0.204277E-02 Conv:0.288605E-06 Iteration 10 RMS(Cart)= 0.00005280 RMS(Int)= 0.39985729 SLEqS3 Cycle: 691 Max:0.974070E-02 RMS:0.204264E-02 Conv:0.288193E-06 SLEqS3 Cycle: 691 Max:0.973978E-02 RMS:0.204247E-02 Conv:0.288193E-06 Iteration 11 RMS(Cart)= 0.00005232 RMS(Int)= 0.39984697 SLEqS3 Cycle: 691 Max:0.974057E-02 RMS:0.204227E-02 Conv:0.287785E-06 SLEqS3 Cycle: 691 Max:0.974041E-02 RMS:0.204218E-02 Conv:0.287785E-06 Iteration 12 RMS(Cart)= 0.00005188 RMS(Int)= 0.39983674 SLEqS3 Cycle: 691 Max:0.974181E-02 RMS:0.204204E-02 Conv:0.287380E-06 SLEqS3 Cycle: 691 Max:0.974089E-02 RMS:0.204189E-02 Conv:0.287380E-06 Iteration 13 RMS(Cart)= 0.00005143 RMS(Int)= 0.39982661 SLEqS3 Cycle: 691 Max:0.974242E-02 RMS:0.204175E-02 Conv:0.286978E-06 SLEqS3 Cycle: 691 Max:0.974158E-02 RMS:0.204158E-02 Conv:0.286978E-06 Iteration 14 RMS(Cart)= 0.00005096 RMS(Int)= 0.39981656 SLEqS3 Cycle: 691 Max:0.974298E-02 RMS:0.204146E-02 Conv:0.286580E-06 SLEqS3 Cycle: 691 Max:0.974228E-02 RMS:0.204131E-02 Conv:0.286580E-06 Iteration 15 RMS(Cart)= 0.00005055 RMS(Int)= 0.39980660 SLEqS3 Cycle: 691 Max:0.974348E-02 RMS:0.204118E-02 Conv:0.286186E-06 SLEqS3 Cycle: 691 Max:0.974255E-02 RMS:0.204101E-02 Conv:0.286186E-06 Iteration 16 RMS(Cart)= 0.00005010 RMS(Int)= 0.39979674 SLEqS3 Cycle: 691 Max:0.974414E-02 RMS:0.204090E-02 Conv:0.285795E-06 SLEqS3 Cycle: 691 Max:0.974327E-02 RMS:0.204074E-02 Conv:0.285795E-06 Iteration 17 RMS(Cart)= 0.00004969 RMS(Int)= 0.39978695 SLEqS3 Cycle: 691 Max:0.974471E-02 RMS:0.204062E-02 Conv:0.285407E-06 SLEqS3 Cycle: 691 Max:0.974325E-02 RMS:0.204035E-02 Conv:0.285407E-06 Iteration 18 RMS(Cart)= 0.00004909 RMS(Int)= 0.39977729 SLEqS3 Cycle: 691 Max:0.974561E-02 RMS:0.204034E-02 Conv:0.285025E-06 SLEqS3 Cycle: 691 Max:0.974442E-02 RMS:0.204019E-02 Conv:0.285025E-06 Iteration 19 RMS(Cart)= 0.00004886 RMS(Int)= 0.39976767 SLEqS3 Cycle: 691 Max:0.974519E-02 RMS:0.203998E-02 Conv:0.284643E-06 SLEqS3 Cycle: 691 Max:0.974484E-02 RMS:0.203992E-02 Conv:0.284643E-06 Iteration 20 RMS(Cart)= 0.00004846 RMS(Int)= 0.39975814 SLEqS3 Cycle: 691 Max:0.974634E-02 RMS:0.203980E-02 Conv:0.284266E-06 SLEqS3 Cycle: 691 Max:0.974549E-02 RMS:0.203965E-02 Conv:0.284266E-06 Iteration 21 RMS(Cart)= 0.00004806 RMS(Int)= 0.39974869 SLEqS3 Cycle: 691 Max:0.974690E-02 RMS:0.203953E-02 Conv:0.283891E-06 SLEqS3 Cycle: 691 Max:0.974603E-02 RMS:0.203938E-02 Conv:0.283891E-06 Iteration 22 RMS(Cart)= 0.00004767 RMS(Int)= 0.39973931 SLEqS3 Cycle: 691 Max:0.974643E-02 RMS:0.203914E-02 Conv:0.283519E-06 SLEqS3 Cycle: 691 Max:0.974660E-02 RMS:0.203911E-02 Conv:0.283519E-06 Iteration 23 RMS(Cart)= 0.00004728 RMS(Int)= 0.39973002 SLEqS3 Cycle: 691 Max:0.974795E-02 RMS:0.203900E-02 Conv:0.283151E-06 SLEqS3 Cycle: 691 Max:0.974716E-02 RMS:0.203885E-02 Conv:0.283151E-06 Iteration 24 RMS(Cart)= 0.00004690 RMS(Int)= 0.39972080 SLEqS3 Cycle: 691 Max:0.974854E-02 RMS:0.203874E-02 Conv:0.282785E-06 SLEqS3 Cycle: 691 Max:0.974693E-02 RMS:0.203859E-02 Conv:0.282785E-06 Iteration 25 RMS(Cart)= 0.00004652 RMS(Int)= 0.39971166 SLEqS3 Cycle: 691 Max:0.974903E-02 RMS:0.203848E-02 Conv:0.282422E-06 SLEqS3 Cycle: 691 Max:0.974827E-02 RMS:0.203833E-02 Conv:0.282422E-06 Iteration 26 RMS(Cart)= 0.00004614 RMS(Int)= 0.39970259 SLEqS3 Cycle: 691 Max:0.974957E-02 RMS:0.203822E-02 Conv:0.282063E-06 SLEqS3 Cycle: 691 Max:0.974813E-02 RMS:0.203795E-02 Conv:0.282063E-06 Iteration 27 RMS(Cart)= 0.00004562 RMS(Int)= 0.39969364 SLEqS3 Cycle: 691 Max:0.975006E-02 RMS:0.203795E-02 Conv:0.281707E-06 SLEqS3 Cycle: 691 Max:0.974932E-02 RMS:0.203783E-02 Conv:0.281707E-06 Iteration 28 RMS(Cart)= 0.00004542 RMS(Int)= 0.39968472 SLEqS3 Cycle: 691 Max:0.975056E-02 RMS:0.203772E-02 Conv:0.281354E-06 SLEqS3 Cycle: 691 Max:0.974958E-02 RMS:0.203756E-02 Conv:0.281354E-06 Iteration 29 RMS(Cart)= 0.00004506 RMS(Int)= 0.39967587 SLEqS3 Cycle: 691 Max:0.975114E-02 RMS:0.203747E-02 Conv:0.281003E-06 SLEqS3 Cycle: 691 Max:0.975033E-02 RMS:0.203733E-02 Conv:0.281003E-06 Iteration 30 RMS(Cart)= 0.00004472 RMS(Int)= 0.39966710 SLEqS3 Cycle: 691 Max:0.975075E-02 RMS:0.203712E-02 Conv:0.280654E-06 SLEqS3 Cycle: 691 Max:0.975086E-02 RMS:0.203708E-02 Conv:0.280654E-06 Iteration 31 RMS(Cart)= 0.00004437 RMS(Int)= 0.39965839 SLEqS3 Cycle: 691 Max:0.975214E-02 RMS:0.203698E-02 Conv:0.280309E-06 SLEqS3 Cycle: 691 Max:0.975135E-02 RMS:0.203683E-02 Conv:0.280309E-06 Iteration 32 RMS(Cart)= 0.00004404 RMS(Int)= 0.39964975 SLEqS3 Cycle: 691 Max:0.975271E-02 RMS:0.203673E-02 Conv:0.279966E-06 SLEqS3 Cycle: 691 Max:0.975189E-02 RMS:0.203660E-02 Conv:0.279966E-06 Iteration 33 RMS(Cart)= 0.00004370 RMS(Int)= 0.39964119 SLEqS3 Cycle: 691 Max:0.975314E-02 RMS:0.203649E-02 Conv:0.279626E-06 SLEqS3 Cycle: 691 Max:0.975238E-02 RMS:0.203635E-02 Conv:0.279626E-06 Iteration 34 RMS(Cart)= 0.00004338 RMS(Int)= 0.39963268 SLEqS3 Cycle: 691 Max:0.975360E-02 RMS:0.203625E-02 Conv:0.279288E-06 SLEqS3 Cycle: 691 Max:0.975286E-02 RMS:0.203611E-02 Conv:0.279288E-06 Iteration 35 RMS(Cart)= 0.00004306 RMS(Int)= 0.39962424 SLEqS3 Cycle: 691 Max:0.975414E-02 RMS:0.203602E-02 Conv:0.278953E-06 SLEqS3 Cycle: 691 Max:0.975332E-02 RMS:0.203588E-02 Conv:0.278953E-06 Iteration 36 RMS(Cart)= 0.00004272 RMS(Int)= 0.39961587 SLEqS3 Cycle: 691 Max:0.975447E-02 RMS:0.203577E-02 Conv:0.278620E-06 SLEqS3 Cycle: 691 Max:0.975388E-02 RMS:0.203565E-02 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Iteration 42 RMS(Cart)= 0.00004091 RMS(Int)= 0.39956694 SLEqS3 Cycle: 691 Max:0.975725E-02 RMS:0.203440E-02 Conv:0.276676E-06 SLEqS3 Cycle: 691 Max:0.975668E-02 RMS:0.203428E-02 Conv:0.276676E-06 Iteration 43 RMS(Cart)= 0.00004062 RMS(Int)= 0.39955899 SLEqS3 Cycle: 691 Max:0.975786E-02 RMS:0.203419E-02 Conv:0.276360E-06 SLEqS3 Cycle: 691 Max:0.975718E-02 RMS:0.203406E-02 Conv:0.276360E-06 Iteration 44 RMS(Cart)= 0.00004034 RMS(Int)= 0.39955110 SLEqS3 Cycle: 691 Max:0.975833E-02 RMS:0.203397E-02 Conv:0.276046E-06 SLEqS3 Cycle: 691 Max:0.975743E-02 RMS:0.203381E-02 Conv:0.276046E-06 Iteration 45 RMS(Cart)= 0.00004003 RMS(Int)= 0.39954327 SLEqS3 Cycle: 691 Max:0.975877E-02 RMS:0.203375E-02 Conv:0.275735E-06 SLEqS3 Cycle: 691 Max:0.975803E-02 RMS:0.203362E-02 Conv:0.275735E-06 Iteration 46 RMS(Cart)= 0.00003979 RMS(Int)= 0.39953550 SLEqS3 Cycle: 691 Max:0.975917E-02 RMS:0.203354E-02 Conv:0.275426E-06 SLEqS3 Cycle: 691 Max:0.975848E-02 RMS:0.203341E-02 Conv:0.275426E-06 Iteration 47 RMS(Cart)= 0.00003952 RMS(Int)= 0.39952777 SLEqS3 Cycle: 691 Max:0.975967E-02 RMS:0.203332E-02 Conv:0.275119E-06 SLEqS3 Cycle: 691 Max:0.975890E-02 RMS:0.203319E-02 Conv:0.275119E-06 Iteration 48 RMS(Cart)= 0.00003925 RMS(Int)= 0.39952010 SLEqS3 Cycle: 691 Max:0.976014E-02 RMS:0.203311E-02 Conv:0.274813E-06 SLEqS3 Cycle: 691 Max:0.975939E-02 RMS:0.203298E-02 Conv:0.274813E-06 Iteration 49 RMS(Cart)= 0.00003897 RMS(Int)= 0.39951249 SLEqS3 Cycle: 691 Max:0.976045E-02 RMS:0.203289E-02 Conv:0.274511E-06 SLEqS3 Cycle: 691 Max:0.975976E-02 RMS:0.203277E-02 Conv:0.274511E-06 Iteration 50 RMS(Cart)= 0.00003873 RMS(Int)= 0.39950492 SLEqS3 Cycle: 691 Max:0.976093E-02 RMS:0.203269E-02 Conv:0.274210E-06 SLEqS3 Cycle: 691 Max:0.976020E-02 RMS:0.203256E-02 Conv:0.274210E-06 Iteration 51 RMS(Cart)= 0.00003847 RMS(Int)= 0.39949741 SLEqS3 Cycle: 691 Max:0.976127E-02 RMS:0.203248E-02 Conv:0.273911E-06 SLEqS3 Cycle: 691 Max:0.976068E-02 RMS:0.203235E-02 Conv:0.273911E-06 Iteration 52 RMS(Cart)= 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Max:0.976751E-02 RMS:0.202933E-02 Conv:0.269383E-06 SLEqS3 Cycle: 691 Max:0.976613E-02 RMS:0.202913E-02 Conv:0.269383E-06 Iteration 68 RMS(Cart)= 0.00003455 RMS(Int)= 0.39937697 SLEqS3 Cycle: 691 Max:0.976792E-02 RMS:0.202914E-02 Conv:0.269115E-06 SLEqS3 Cycle: 691 Max:0.976728E-02 RMS:0.202903E-02 Conv:0.269115E-06 Iteration 69 RMS(Cart)= 0.00003440 RMS(Int)= 0.39937028 SLEqS3 Cycle: 691 Max:0.976817E-02 RMS:0.202896E-02 Conv:0.268848E-06 SLEqS3 Cycle: 691 Max:0.976756E-02 RMS:0.202884E-02 Conv:0.268848E-06 Iteration 70 RMS(Cart)= 0.00003421 RMS(Int)= 0.39936363 SLEqS3 Cycle: 691 Max:0.976854E-02 RMS:0.202877E-02 Conv:0.268583E-06 SLEqS3 Cycle: 691 Max:0.976792E-02 RMS:0.202866E-02 Conv:0.268583E-06 Iteration 71 RMS(Cart)= 0.00003402 RMS(Int)= 0.39935701 SLEqS3 Cycle: 691 Max:0.976894E-02 RMS:0.202859E-02 Conv:0.268319E-06 SLEqS3 Cycle: 691 Max:0.976824E-02 RMS:0.202847E-02 Conv:0.268319E-06 Iteration 72 RMS(Cart)= 0.00003382 RMS(Int)= 0.39935043 SLEqS3 Cycle: 691 Max:0.976923E-02 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SLEqS3 Cycle: 691 Max:0.977182E-02 RMS:0.202653E-02 Conv:0.265514E-06 Iteration 83 RMS(Cart)= 0.00003185 RMS(Int)= 0.39928051 SLEqS3 Cycle: 691 Max:0.976998E-02 RMS:0.202599E-02 Conv:0.265268E-06 SLEqS3 Cycle: 691 Max:0.977210E-02 RMS:0.202636E-02 Conv:0.265268E-06 Iteration 84 RMS(Cart)= 0.00003169 RMS(Int)= 0.39927436 SLEqS3 Cycle: 691 Max:0.977295E-02 RMS:0.202629E-02 Conv:0.265022E-06 SLEqS3 Cycle: 691 Max:0.977210E-02 RMS:0.202611E-02 Conv:0.265022E-06 Iteration 85 RMS(Cart)= 0.00003151 RMS(Int)= 0.39926825 SLEqS3 Cycle: 691 Max:0.977324E-02 RMS:0.202612E-02 Conv:0.264778E-06 SLEqS3 Cycle: 691 Max:0.977249E-02 RMS:0.202596E-02 Conv:0.264778E-06 Iteration 86 RMS(Cart)= 0.00003133 RMS(Int)= 0.39926217 SLEqS3 Cycle: 691 Max:0.977353E-02 RMS:0.202595E-02 Conv:0.264536E-06 SLEqS3 Cycle: 691 Max:0.977292E-02 RMS:0.202584E-02 Conv:0.264536E-06 Iteration 87 RMS(Cart)= 0.00003122 RMS(Int)= 0.39925612 SLEqS3 Cycle: 691 Max:0.977382E-02 RMS:0.202578E-02 Conv:0.264294E-06 SLEqS3 Cycle: 691 Max:0.977322E-02 RMS:0.202568E-02 Conv:0.264294E-06 Iteration 88 RMS(Cart)= 0.00003106 RMS(Int)= 0.39925010 SLEqS3 Cycle: 691 Max:0.977399E-02 RMS:0.202562E-02 Conv:0.264054E-06 SLEqS3 Cycle: 691 Max:0.977348E-02 RMS:0.202551E-02 Conv:0.264054E-06 Iteration 89 RMS(Cart)= 0.00003091 RMS(Int)= 0.39924411 SLEqS3 Cycle: 691 Max:0.977438E-02 RMS:0.202545E-02 Conv:0.263815E-06 SLEqS3 Cycle: 691 Max:0.977379E-02 RMS:0.202535E-02 Conv:0.263815E-06 Iteration 90 RMS(Cart)= 0.00003075 RMS(Int)= 0.39923815 SLEqS3 Cycle: 691 Max:0.977476E-02 RMS:0.202530E-02 Conv:0.263577E-06 SLEqS3 Cycle: 691 Max:0.977414E-02 RMS:0.202519E-02 Conv:0.263577E-06 Iteration 91 RMS(Cart)= 0.00003057 RMS(Int)= 0.39923223 SLEqS3 Cycle: 691 Max:0.977486E-02 RMS:0.202511E-02 Conv:0.263340E-06 SLEqS3 Cycle: 691 Max:0.977428E-02 RMS:0.202501E-02 Conv:0.263340E-06 Iteration 92 RMS(Cart)= 0.00003046 RMS(Int)= 0.39922633 SLEqS3 Cycle: 691 Max:0.977515E-02 RMS:0.202495E-02 Conv:0.263105E-06 SLEqS3 Cycle: 691 Max:0.977464E-02 RMS:0.202485E-02 Conv:0.263105E-06 Iteration 93 RMS(Cart)= 0.00003030 RMS(Int)= 0.39922046 SLEqS3 Cycle: 691 Max:0.977540E-02 RMS:0.202480E-02 Conv:0.262870E-06 SLEqS3 Cycle: 691 Max:0.977490E-02 RMS:0.202469E-02 Conv:0.262870E-06 Iteration 94 RMS(Cart)= 0.00003013 RMS(Int)= 0.39921463 SLEqS3 Cycle: 691 Max:0.977567E-02 RMS:0.202463E-02 Conv:0.262637E-06 SLEqS3 Cycle: 691 Max:0.977502E-02 RMS:0.202450E-02 Conv:0.262637E-06 Iteration 95 RMS(Cart)= 0.00002999 RMS(Int)= 0.39920882 SLEqS3 Cycle: 691 Max:0.977596E-02 RMS:0.202447E-02 Conv:0.262405E-06 SLEqS3 Cycle: 691 Max:0.977535E-02 RMS:0.202437E-02 Conv:0.262405E-06 Iteration 96 RMS(Cart)= 0.00002985 RMS(Int)= 0.39920304 SLEqS3 Cycle: 691 Max:0.977547E-02 RMS:0.202431E-02 Conv:0.262174E-06 SLEqS3 Cycle: 691 Max:0.977559E-02 RMS:0.202420E-02 Conv:0.262174E-06 Iteration 97 RMS(Cart)= 0.00002971 RMS(Int)= 0.39919729 SLEqS3 Cycle: 691 Max:0.977641E-02 RMS:0.202414E-02 Conv:0.261945E-06 SLEqS3 Cycle: 691 Max:0.977580E-02 RMS:0.202404E-02 Conv:0.261945E-06 Iteration 98 RMS(Cart)= 0.00002957 RMS(Int)= 0.39919157 SLEqS3 Cycle: 691 Max:0.977666E-02 RMS:0.202398E-02 Conv:0.261716E-06 SLEqS3 Cycle: 691 Max:0.977606E-02 RMS:0.202388E-02 Conv:0.261716E-06 Iteration 99 RMS(Cart)= 0.00002943 RMS(Int)= 0.39918587 SLEqS3 Cycle: 691 Max:0.977586E-02 RMS:0.202370E-02 Conv:0.261488E-06 SLEqS3 Cycle: 691 Max:0.977619E-02 RMS:0.202371E-02 Conv:0.261488E-06 Iteration100 RMS(Cart)= 0.00002932 RMS(Int)= 0.39918020 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 4.72D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01526029 RMS(Int)= 0.00387540 Iteration 2 RMS(Cart)= 0.00001295 RMS(Int)= 0.40003575 SLEqS3 Cycle: 691 Max:0.113029E-01 RMS:0.164699E-02 Conv:0.288243E-06 SLEqS3 Cycle: 691 Max:0.905112E-02 RMS:0.201078E-02 Conv:0.288243E-06 Iteration 3 RMS(Cart)= 0.00003250 RMS(Int)= 0.40002946 SLEqS3 Cycle: 691 Max:0.905227E-02 RMS:0.201078E-02 Conv:0.287999E-06 SLEqS3 Cycle: 691 Max:0.905154E-02 RMS:0.201066E-02 Conv:0.287999E-06 Iteration 4 RMS(Cart)= 0.00003236 RMS(Int)= 0.40002321 SLEqS3 Cycle: 691 Max:0.905243E-02 RMS:0.201064E-02 Conv:0.287756E-06 SLEqS3 Cycle: 691 Max:0.905185E-02 RMS:0.201052E-02 Conv:0.287756E-06 Iteration 5 RMS(Cart)= 0.00003227 RMS(Int)= 0.40001697 SLEqS3 Cycle: 691 Max:0.905294E-02 RMS:0.201052E-02 Conv:0.287514E-06 SLEqS3 Cycle: 691 Max:0.905224E-02 RMS:0.201040E-02 Conv:0.287514E-06 Iteration 6 RMS(Cart)= 0.00003214 RMS(Int)= 0.40001076 SLEqS3 Cycle: 691 Max:0.905314E-02 RMS:0.201038E-02 Conv:0.287273E-06 SLEqS3 Cycle: 691 Max:0.245608E-01 RMS:0.553662E-02 Conv:0.287273E-06 Iteration 7 RMS(Cart)= 0.02870462 RMS(Int)= 0.39454060 SLEqS3 Cycle: 691 Max:0.116681E-01 RMS:0.177235E-02 Conv:0.567048E-07 SLEqS3 Cycle: 691 Max:0.119550E-01 RMS:0.237427E-02 Conv:0.567048E-07 Iteration 8 RMS(Cart)= 0.00059470 RMS(Int)= 0.39446931 SLEqS3 Cycle: 691 Max:0.118758E-01 RMS:0.235384E-02 Conv:0.542556E-07 SLEqS3 Cycle: 691 Max:0.118567E-01 RMS:0.235059E-02 Conv:0.542556E-07 Iteration 9 RMS(Cart)= 0.00041782 RMS(Int)= 0.39441943 SLEqS3 Cycle: 691 Max:0.118224E-01 RMS:0.233892E-02 Conv:0.526252E-07 SLEqS3 Cycle: 691 Max:0.118063E-01 RMS:0.233620E-02 Conv:0.526252E-07 Iteration 10 RMS(Cart)= 0.00026053 RMS(Int)= 0.39438839 SLEqS3 Cycle: 691 Max:0.117912E-01 RMS:0.232975E-02 Conv:0.516176E-07 SLEqS3 Cycle: 691 Max:0.117806E-01 RMS:0.232793E-02 Conv:0.516176E-07 Iteration 11 RMS(Cart)= 0.00016742 RMS(Int)= 0.39436847 SLEqS3 Cycle: 691 Max:0.117725E-01 RMS:0.232405E-02 Conv:0.509738E-07 SLEqS3 Cycle: 691 Max:0.117660E-01 RMS:0.232284E-02 Conv:0.509738E-07 Iteration 12 RMS(Cart)= 0.00011462 RMS(Int)= 0.39435485 SLEqS3 Cycle: 691 Max:0.117606E-01 RMS:0.232029E-02 Conv:0.505346E-07 SLEqS3 Cycle: 691 Max:0.117556E-01 RMS:0.231944E-02 Conv:0.505346E-07 Iteration 13 RMS(Cart)= 0.00008303 RMS(Int)= 0.39434499 SLEqS3 Cycle: 691 Max:0.117525E-01 RMS:0.231763E-02 Conv:0.502173E-07 SLEqS3 Cycle: 691 Max:0.117489E-01 RMS:0.231701E-02 Conv:0.502173E-07 Iteration 14 RMS(Cart)= 0.00006295 RMS(Int)= 0.39433752 SLEqS3 Cycle: 691 Max:0.117466E-01 RMS:0.231566E-02 Conv:0.499772E-07 SLEqS3 Cycle: 691 Max:0.117438E-01 RMS:0.231519E-02 Conv:0.499772E-07 Iteration 15 RMS(Cart)= 0.00004944 RMS(Int)= 0.39433165 SLEqS3 Cycle: 691 Max:0.117421E-01 RMS:0.231414E-02 Conv:0.497889E-07 SLEqS3 Cycle: 691 Max:0.117399E-01 RMS:0.231377E-02 Conv:0.497889E-07 Iteration 16 RMS(Cart)= 0.00003994 RMS(Int)= 0.39432692 SLEqS3 Cycle: 691 Max:0.117385E-01 RMS:0.231293E-02 Conv:0.496369E-07 SLEqS3 Cycle: 691 Max:0.117368E-01 RMS:0.231263E-02 Conv:0.496369E-07 Iteration 17 RMS(Cart)= 0.00003302 RMS(Int)= 0.39432300 SLEqS3 Cycle: 691 Max:0.117357E-01 RMS:0.231193E-02 Conv:0.495114E-07 SLEqS3 Cycle: 691 Max:0.117343E-01 RMS:0.231168E-02 Conv:0.495114E-07 Iteration 18 RMS(Cart)= 0.00002782 RMS(Int)= 0.39431971 SLEqS3 Cycle: 691 Max:0.117333E-01 RMS:0.231111E-02 Conv:0.494058E-07 SLEqS3 Cycle: 691 Max:0.117321E-01 RMS:0.231090E-02 Conv:0.494058E-07 Iteration 19 RMS(Cart)= 0.00002380 RMS(Int)= 0.39431689 SLEqS3 Cycle: 691 Max:0.117313E-01 RMS:0.231040E-02 Conv:0.493154E-07 SLEqS3 Cycle: 691 Max:0.117303E-01 RMS:0.231022E-02 Conv:0.493154E-07 Iteration 20 RMS(Cart)= 0.00002065 RMS(Int)= 0.39431444 SLEqS3 Cycle: 691 Max:0.117296E-01 RMS:0.230979E-02 Conv:0.492371E-07 SLEqS3 Cycle: 691 Max:0.117287E-01 RMS:0.230964E-02 Conv:0.492371E-07 Iteration 21 RMS(Cart)= 0.00001811 RMS(Int)= 0.39431230 SLEqS3 Cycle: 691 Max:0.117281E-01 RMS:0.230926E-02 Conv:0.491684E-07 SLEqS3 Cycle: 691 Max:0.117273E-01 RMS:0.230912E-02 Conv:0.491684E-07 Iteration 22 RMS(Cart)= 0.00001606 RMS(Int)= 0.39431039 SLEqS3 Cycle: 691 Max:0.117267E-01 RMS:0.230879E-02 Conv:0.491075E-07 SLEqS3 Cycle: 691 Max:0.117261E-01 RMS:0.230867E-02 Conv:0.491075E-07 Iteration 23 RMS(Cart)= 0.00001436 RMS(Int)= 0.39430870 SLEqS3 Cycle: 691 Max:0.117256E-01 RMS:0.230837E-02 Conv:0.490531E-07 SLEqS3 Cycle: 691 Max:0.117250E-01 RMS:0.230826E-02 Conv:0.490531E-07 Iteration 24 RMS(Cart)= 0.00001294 RMS(Int)= 0.39430716 SLEqS3 Cycle: 691 Max:0.117245E-01 RMS:0.230800E-02 Conv:0.490041E-07 SLEqS3 Cycle: 691 Max:0.117240E-01 RMS:0.230790E-02 Conv:0.490041E-07 Iteration 25 RMS(Cart)= 0.00001174 RMS(Int)= 0.39430577 SLEqS3 Cycle: 691 Max:0.117236E-01 RMS:0.230766E-02 Conv:0.489597E-07 SLEqS3 Cycle: 691 Max:0.117232E-01 RMS:0.230757E-02 Conv:0.489597E-07 Iteration 26 RMS(Cart)= 0.00001072 RMS(Int)= 0.39430451 SLEqS3 Cycle: 691 Max:0.117227E-01 RMS:0.230735E-02 Conv:0.489191E-07 SLEqS3 Cycle: 691 Max:0.117224E-01 RMS:0.230727E-02 Conv:0.489191E-07 Iteration 27 RMS(Cart)= 0.00000984 RMS(Int)= 0.39430334 SLEqS3 Cycle: 691 Max:0.117219E-01 RMS:0.230707E-02 Conv:0.488818E-07 SLEqS3 Cycle: 691 Max:0.117216E-01 RMS:0.230699E-02 Conv:0.488818E-07 Iteration 28 RMS(Cart)= 0.00000909 RMS(Int)= 0.39430227 SLEqS3 Cycle: 691 Max:0.117212E-01 RMS:0.230680E-02 Conv:0.488474E-07 SLEqS3 Cycle: 691 Max:0.117209E-01 RMS:0.230674E-02 Conv:0.488474E-07 Iteration 29 RMS(Cart)= 0.00000843 RMS(Int)= 0.39430127 SLEqS3 Cycle: 691 Max:0.117205E-01 RMS:0.230656E-02 Conv:0.488156E-07 SLEqS3 Cycle: 691 Max:0.117203E-01 RMS:0.230650E-02 Conv:0.488156E-07 Iteration 30 RMS(Cart)= 0.00000785 RMS(Int)= 0.39430034 SLEqS3 Cycle: 691 Max:0.117199E-01 RMS:0.230634E-02 Conv:0.487859E-07 SLEqS3 Cycle: 691 Max:0.117197E-01 RMS:0.230628E-02 Conv:0.487859E-07 Iteration 31 RMS(Cart)= 0.00000734 RMS(Int)= 0.39429947 SLEqS3 Cycle: 691 Max:0.117193E-01 RMS:0.230613E-02 Conv:0.487581E-07 SLEqS3 Cycle: 691 Max:0.117191E-01 RMS:0.230607E-02 Conv:0.487581E-07 Iteration 32 RMS(Cart)= 0.00000688 RMS(Int)= 0.39429866 SLEqS3 Cycle: 691 Max:0.117188E-01 RMS:0.230593E-02 Conv:0.487321E-07 SLEqS3 Cycle: 691 Max:0.117186E-01 RMS:0.230588E-02 Conv:0.487321E-07 Iteration 33 RMS(Cart)= 0.00000648 RMS(Int)= 0.39429789 SLEqS3 Cycle: 691 Max:0.117183E-01 RMS:0.230575E-02 Conv:0.487076E-07 SLEqS3 Cycle: 691 Max:0.117181E-01 RMS:0.230570E-02 Conv:0.487076E-07 Iteration 34 RMS(Cart)= 0.00000612 RMS(Int)= 0.39429717 SLEqS3 Cycle: 691 Max:0.117178E-01 RMS:0.230557E-02 Conv:0.486845E-07 SLEqS3 Cycle: 691 Max:0.117177E-01 RMS:0.230553E-02 Conv:0.486845E-07 Iteration 35 RMS(Cart)= 0.00000579 RMS(Int)= 0.39429649 SLEqS3 Cycle: 691 Max:0.117174E-01 RMS:0.230541E-02 Conv:0.486626E-07 SLEqS3 Cycle: 691 Max:0.117172E-01 RMS:0.230537E-02 Conv:0.486626E-07 Iteration 36 RMS(Cart)= 0.00000549 RMS(Int)= 0.39429584 SLEqS3 Cycle: 691 Max:0.117169E-01 RMS:0.230525E-02 Conv:0.486419E-07 SLEqS3 Cycle: 691 Max:0.117168E-01 RMS:0.230521E-02 Conv:0.486419E-07 Iteration 37 RMS(Cart)= 0.00000523 RMS(Int)= 0.39429522 SLEqS3 Cycle: 691 Max:0.117165E-01 RMS:0.230510E-02 Conv:0.486221E-07 SLEqS3 Cycle: 691 Max:0.117164E-01 RMS:0.230506E-02 Conv:0.486221E-07 Iteration 38 RMS(Cart)= 0.00000499 RMS(Int)= 0.39429463 SLEqS3 Cycle: 691 Max:0.117161E-01 RMS:0.230496E-02 Conv:0.486032E-07 SLEqS3 Cycle: 691 Max:0.117160E-01 RMS:0.230492E-02 Conv:0.486032E-07 Iteration 39 RMS(Cart)= 0.00000477 RMS(Int)= 0.39429407 SLEqS3 Cycle: 691 Max:0.117158E-01 RMS:0.230483E-02 Conv:0.485852E-07 SLEqS3 Cycle: 691 Max:0.117157E-01 RMS:0.230479E-02 Conv:0.485852E-07 Iteration 40 RMS(Cart)= 0.00000457 RMS(Int)= 0.39429353 SLEqS3 Cycle: 691 Max:0.117154E-01 RMS:0.230470E-02 Conv:0.485680E-07 SLEqS3 Cycle: 691 Max:0.117153E-01 RMS:0.230466E-02 Conv:0.485680E-07 Iteration 41 RMS(Cart)= 0.00000438 RMS(Int)= 0.39429301 SLEqS3 Cycle: 691 Max:0.117151E-01 RMS:0.230457E-02 Conv:0.485515E-07 SLEqS3 Cycle: 691 Max:0.117150E-01 RMS:0.230454E-02 Conv:0.485515E-07 Iteration 42 RMS(Cart)= 0.00000421 RMS(Int)= 0.39429251 SLEqS3 Cycle: 691 Max:0.117147E-01 RMS:0.230445E-02 Conv:0.485356E-07 SLEqS3 Cycle: 691 Max:0.117147E-01 RMS:0.230442E-02 Conv:0.485356E-07 Iteration 43 RMS(Cart)= 0.00000405 RMS(Int)= 0.39429203 SLEqS3 Cycle: 691 Max:0.117144E-01 RMS:0.230434E-02 Conv:0.485203E-07 SLEqS3 Cycle: 691 Max:0.117144E-01 RMS:0.230431E-02 Conv:0.485203E-07 Iteration 44 RMS(Cart)= 0.00000391 RMS(Int)= 0.39429157 SLEqS3 Cycle: 691 Max:0.117141E-01 RMS:0.230423E-02 Conv:0.485055E-07 SLEqS3 Cycle: 691 Max:0.117141E-01 RMS:0.230420E-02 Conv:0.485055E-07 Iteration 45 RMS(Cart)= 0.00000377 RMS(Int)= 0.39429112 SLEqS3 Cycle: 691 Max:0.117138E-01 RMS:0.230412E-02 Conv:0.484913E-07 SLEqS3 Cycle: 691 Max:0.117138E-01 RMS:0.230409E-02 Conv:0.484913E-07 Iteration 46 RMS(Cart)= 0.00000365 RMS(Int)= 0.39429069 SLEqS3 Cycle: 691 Max:0.117135E-01 RMS:0.230402E-02 Conv:0.484775E-07 SLEqS3 Cycle: 691 Max:0.117135E-01 RMS:0.230399E-02 Conv:0.484775E-07 Iteration 47 RMS(Cart)= 0.00000353 RMS(Int)= 0.39429028 SLEqS3 Cycle: 691 Max:0.117133E-01 RMS:0.230392E-02 Conv:0.484642E-07 SLEqS3 Cycle: 691 Max:0.117133E-01 RMS:0.230389E-02 Conv:0.484642E-07 Iteration 48 RMS(Cart)= 0.00000342 RMS(Int)= 0.39428987 SLEqS3 Cycle: 691 Max:0.117130E-01 RMS:0.230382E-02 Conv:0.484512E-07 SLEqS3 Cycle: 691 Max:0.117130E-01 RMS:0.230380E-02 Conv:0.484512E-07 Iteration 49 RMS(Cart)= 0.00000332 RMS(Int)= 0.39428948 SLEqS3 Cycle: 691 Max:0.117128E-01 RMS:0.230373E-02 Conv:0.484387E-07 SLEqS3 Cycle: 691 Max:0.149636E-01 RMS:0.224956E-02 Conv:0.484387E-07 New curvilinear step failed, DQL= 4.43D+00 SP=-3.79D-01. ITry= 5 IFail=1 DXMaxC= 6.94D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01271691 RMS(Int)= 0.00322633 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.40012868 SLEqS3 Cycle: 691 Max:0.102145E-01 RMS:0.146887E-02 Conv:0.284848E-06 SLEqS3 Cycle: 691 Max:0.201548E-01 RMS:0.477145E-02 Conv:0.284848E-06 Iteration 3 RMS(Cart)= 0.02953775 RMS(Int)= 0.39461876 SLEqS3 Cycle: 691 Max:0.215532E-01 RMS:0.493728E-02 Conv:0.562997E-07 SLEqS3 Cycle: 691 Max:0.215532E-01 RMS:0.493728E-02 Conv:0.562997E-07 Iteration 4 RMS(Cart)= 0.01142210 RMS(Int)= 0.39319114 SLEqS3 Cycle: 691 Max:0.225439E-01 RMS:0.494754E-02 Conv:0.281734E-07 SLEqS3 Cycle: 691 Max:0.225439E-01 RMS:0.494754E-02 Conv:0.281734E-07 Iteration 5 RMS(Cart)= 0.00542928 RMS(Int)= 0.39271264 SLEqS3 Cycle: 691 Max:0.227437E-01 RMS:0.497471E-02 Conv:0.267790E-07 SLEqS3 Cycle: 691 Max:0.229434E-01 RMS:0.493724E-02 Conv:0.267790E-07 Iteration 6 RMS(Cart)= 0.00268781 RMS(Int)= 0.39252724 SLEqS3 Cycle: 691 Max:0.229172E-01 RMS:0.498067E-02 Conv:0.273916E-07 SLEqS3 Cycle: 691 Max:0.232254E-01 RMS:0.492255E-02 Conv:0.273916E-07 Iteration 7 RMS(Cart)= 0.00204533 RMS(Int)= 0.39240406 SLEqS3 Cycle: 691 Max:0.233556E-01 RMS:0.491277E-02 Conv:0.277233E-07 SLEqS3 Cycle: 691 Max:0.233881E-01 RMS:0.491174E-02 Conv:0.277233E-07 Iteration 8 RMS(Cart)= 0.00146658 RMS(Int)= 0.39232599 SLEqS3 Cycle: 691 Max:0.234843E-01 RMS:0.490303E-02 Conv:0.278964E-07 SLEqS3 Cycle: 691 Max:0.234841E-01 RMS:0.490303E-02 Conv:0.278964E-07 Iteration 9 RMS(Cart)= 0.00102710 RMS(Int)= 0.39227680 SLEqS3 Cycle: 691 Max:0.235468E-01 RMS:0.489658E-02 Conv:0.279878E-07 SLEqS3 Cycle: 691 Max:0.235402E-01 RMS:0.489700E-02 Conv:0.279878E-07 Iteration 10 RMS(Cart)= 0.00068566 RMS(Int)= 0.39224676 SLEqS3 Cycle: 691 Max:0.235935E-01 RMS:0.489163E-02 Conv:0.280354E-07 SLEqS3 Cycle: 691 Max:0.235741E-01 RMS:0.489301E-02 Conv:0.280354E-07 Iteration 11 RMS(Cart)= 0.00047251 RMS(Int)= 0.39222748 SLEqS3 Cycle: 691 Max:0.236232E-01 RMS:0.488832E-02 Conv:0.280625E-07 SLEqS3 Cycle: 691 Max:0.235942E-01 RMS:0.489044E-02 Conv:0.280625E-07 Iteration 12 RMS(Cart)= 0.00031760 RMS(Int)= 0.39221524 SLEqS3 Cycle: 691 Max:0.236176E-01 RMS:0.488802E-02 Conv:0.280790E-07 SLEqS3 Cycle: 691 Max:0.235838E-01 RMS:0.489088E-02 Conv:0.280790E-07 Iteration 13 RMS(Cart)= 0.00007386 RMS(Int)= 0.39221804 SLEqS3 Cycle: 691 Max:0.236056E-01 RMS:0.488895E-02 Conv:0.280743E-07 SLEqS3 Cycle: 691 Max:0.236037E-01 RMS:0.488910E-02 Conv:0.280743E-07 Iteration 14 RMS(Cart)= 0.00023693 RMS(Int)= 0.39220919 SLEqS3 Cycle: 691 Max:0.237253E-01 RMS:0.488320E-02 Conv:0.280854E-07 SLEqS3 Cycle: 691 Max:0.236131E-01 RMS:0.488788E-02 Conv:0.280854E-07 Iteration 15 RMS(Cart)= 0.00016830 RMS(Int)= 0.39220312 SLEqS3 Cycle: 691 Max:0.236053E-01 RMS:0.488843E-02 Conv:0.280936E-07 SLEqS3 Cycle: 691 Max:0.236203E-01 RMS:0.488712E-02 Conv:0.280936E-07 Iteration 16 RMS(Cart)= 0.00012082 RMS(Int)= 0.39219888 SLEqS3 Cycle: 691 Max:0.236278E-01 RMS:0.488642E-02 Conv:0.280993E-07 SLEqS3 Cycle: 691 Max:0.236255E-01 RMS:0.488660E-02 Conv:0.280993E-07 Iteration 17 RMS(Cart)= 0.00008742 RMS(Int)= 0.39219588 SLEqS3 Cycle: 691 Max:0.236168E-01 RMS:0.488704E-02 Conv:0.281019E-07 SLEqS3 Cycle: 691 Max:0.236279E-01 RMS:0.488612E-02 Conv:0.281019E-07 Iteration 18 RMS(Cart)= 0.00006343 RMS(Int)= 0.39219373 SLEqS3 Cycle: 691 Max:0.129258E-01 RMS:0.210258E-02 Conv:0.281057E-07 SLEqS3 Cycle: 691 Max:0.235935E-01 RMS:0.488934E-02 Conv:0.281057E-07 Iteration 19 RMS(Cart)= 0.00043727 RMS(Int)= 0.39220837 SLEqS3 Cycle: 691 Max:0.236134E-01 RMS:0.488790E-02 Conv:0.280879E-07 SLEqS3 Cycle: 691 Max:0.236149E-01 RMS:0.488778E-02 Conv:0.280879E-07 Iteration 20 RMS(Cart)= 0.00016643 RMS(Int)= 0.39220243 SLEqS3 Cycle: 691 Max:0.129171E-01 RMS:0.210367E-02 Conv:0.280946E-07 SLEqS3 Cycle: 691 Max:0.236187E-01 RMS:0.488574E-02 Conv:0.280946E-07 Iteration 21 RMS(Cart)= 0.00012549 RMS(Int)= 0.39219820 SLEqS3 Cycle: 691 Max:0.236215E-01 RMS:0.488463E-02 Conv:0.280990E-07 SLEqS3 Cycle: 691 Max:0.236213E-01 RMS:0.488551E-02 Conv:0.280990E-07 Iteration 22 RMS(Cart)= 0.00004544 RMS(Int)= 0.39219663 SLEqS3 Cycle: 691 Max:0.102348E-01 RMS:0.179094E-02 Conv:0.281016E-07 SLEqS3 Cycle: 691 Max:0.236239E-01 RMS:0.488539E-02 Conv:0.281016E-07 Iteration 23 RMS(Cart)= 0.00003400 RMS(Int)= 0.39219548 SLEqS3 Cycle: 691 Max:0.236183E-01 RMS:0.488570E-02 Conv:0.281026E-07 SLEqS3 Cycle: 691 Max:0.236249E-01 RMS:0.488523E-02 Conv:0.281026E-07 Iteration 24 RMS(Cart)= 0.00002537 RMS(Int)= 0.39219462 SLEqS3 Cycle: 691 Max:0.236173E-01 RMS:0.488563E-02 Conv:0.281029E-07 SLEqS3 Cycle: 691 Max:0.236251E-01 RMS:0.488507E-02 Conv:0.281029E-07 Iteration 25 RMS(Cart)= 0.00001889 RMS(Int)= 0.39219398 SLEqS3 Cycle: 691 Max:0.236284E-01 RMS:0.488483E-02 Conv:0.281037E-07 SLEqS3 Cycle: 691 Max:0.236259E-01 RMS:0.488500E-02 Conv:0.281037E-07 Iteration 26 RMS(Cart)= 0.00001415 RMS(Int)= 0.39219351 SLEqS3 Cycle: 691 Max:0.108845E-01 RMS:0.181983E-02 Conv:0.281049E-07 SLEqS3 Cycle: 691 Max:0.236272E-01 RMS:0.488500E-02 Conv:0.281049E-07 Iteration 27 RMS(Cart)= 0.00001071 RMS(Int)= 0.39219315 SLEqS3 Cycle: 691 Max:0.236224E-01 RMS:0.488527E-02 Conv:0.281050E-07 SLEqS3 Cycle: 691 Max:0.236272E-01 RMS:0.488493E-02 Conv:0.281050E-07 Iteration 28 RMS(Cart)= 0.00000798 RMS(Int)= 0.39219288 SLEqS3 Cycle: 691 Max:0.236295E-01 RMS:0.488477E-02 Conv:0.281053E-07 SLEqS3 Cycle: 691 Max:0.236275E-01 RMS:0.488490E-02 Conv:0.281053E-07 Iteration 29 RMS(Cart)= 0.00000599 RMS(Int)= 0.39219268 SLEqS3 Cycle: 691 Max:0.236352E-01 RMS:0.488444E-02 Conv:0.281059E-07 SLEqS3 Cycle: 691 Max:0.236281E-01 RMS:0.488491E-02 Conv:0.281059E-07 Iteration 30 RMS(Cart)= 0.00000454 RMS(Int)= 0.39219253 SLEqS3 Cycle: 691 Max:0.236236E-01 RMS:0.488516E-02 Conv:0.281058E-07 SLEqS3 Cycle: 691 Max:0.236280E-01 RMS:0.488486E-02 Conv:0.281058E-07 Iteration 31 RMS(Cart)= 0.00000336 RMS(Int)= 0.39219242 SLEqS3 Cycle: 691 Max:0.236620E-01 RMS:0.488303E-02 Conv:0.281070E-07 SLEqS3 Cycle: 691 Max:0.236292E-01 RMS:0.488494E-02 Conv:0.281070E-07 Iteration 32 RMS(Cart)= 0.00000267 RMS(Int)= 0.39219233 SLEqS3 Cycle: 691 Max:0.236248E-01 RMS:0.488518E-02 Conv:0.281067E-07 SLEqS3 Cycle: 691 Max:0.236289E-01 RMS:0.488490E-02 Conv:0.281067E-07 Iteration 33 RMS(Cart)= 0.00000196 RMS(Int)= 0.39219226 SLEqS3 Cycle: 691 Max:0.236208E-01 RMS:0.488530E-02 Conv:0.281057E-07 SLEqS3 Cycle: 691 Max:0.235860E-01 RMS:0.488820E-02 Conv:0.281057E-07 Iteration 34 RMS(Cart)= 0.00052669 RMS(Int)= 0.39220977 SLEqS3 Cycle: 691 Max:0.109864E-01 RMS:0.182949E-02 Conv:0.280857E-07 SLEqS3 Cycle: 691 Max:0.236084E-01 RMS:0.488684E-02 Conv:0.280857E-07 Iteration 35 RMS(Cart)= 0.00013794 RMS(Int)= 0.39220482 SLEqS3 Cycle: 691 Max:0.235993E-01 RMS:0.488731E-02 Conv:0.280910E-07 SLEqS3 Cycle: 691 Max:0.236133E-01 RMS:0.488619E-02 Conv:0.280910E-07 Iteration 36 RMS(Cart)= 0.00010122 RMS(Int)= 0.39220126 SLEqS3 Cycle: 691 Max:0.236228E-01 RMS:0.488542E-02 Conv:0.280956E-07 SLEqS3 Cycle: 691 Max:0.236177E-01 RMS:0.488579E-02 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Iteration 42 RMS(Cart)= 0.00014885 RMS(Int)= 0.39220500 SLEqS3 Cycle: 691 Max:0.129177E-01 RMS:0.210372E-02 Conv:0.280925E-07 SLEqS3 Cycle: 691 Max:0.236146E-01 RMS:0.488626E-02 Conv:0.280925E-07 Iteration 43 RMS(Cart)= 0.00010899 RMS(Int)= 0.39220120 SLEqS3 Cycle: 691 Max:0.236058E-01 RMS:0.488672E-02 Conv:0.280963E-07 SLEqS3 Cycle: 691 Max:0.236182E-01 RMS:0.488574E-02 Conv:0.280963E-07 Iteration 44 RMS(Cart)= 0.00007988 RMS(Int)= 0.39219846 SLEqS3 Cycle: 691 Max:0.236098E-01 RMS:0.488618E-02 Conv:0.280988E-07 SLEqS3 Cycle: 691 Max:0.236205E-01 RMS:0.488535E-02 Conv:0.280988E-07 Iteration 45 RMS(Cart)= 0.00005871 RMS(Int)= 0.39219648 SLEqS3 Cycle: 691 Max:0.129232E-01 RMS:0.210207E-02 Conv:0.281011E-07 SLEqS3 Cycle: 691 Max:0.235879E-01 RMS:0.488804E-02 Conv:0.281011E-07 Iteration 46 RMS(Cart)= 0.00040217 RMS(Int)= 0.39220993 SLEqS3 Cycle: 691 Max:0.107933E-01 RMS:0.181790E-02 Conv:0.280862E-07 SLEqS3 Cycle: 691 Max:0.236084E-01 RMS:0.488678E-02 Conv:0.280862E-07 Iteration 47 RMS(Cart)= 0.00015108 RMS(Int)= 0.39220457 SLEqS3 Cycle: 691 Max:0.104819E-01 RMS:0.180042E-02 Conv:0.280933E-07 SLEqS3 Cycle: 691 Max:0.236151E-01 RMS:0.488616E-02 Conv:0.280933E-07 Iteration 48 RMS(Cart)= 0.00011017 RMS(Int)= 0.39220075 SLEqS3 Cycle: 691 Max:0.236059E-01 RMS:0.488646E-02 Conv:0.280960E-07 SLEqS3 Cycle: 691 Max:0.236175E-01 RMS:0.488554E-02 Conv:0.280960E-07 Iteration 49 RMS(Cart)= 0.00008034 RMS(Int)= 0.39219802 SLEqS3 Cycle: 691 Max:0.236256E-01 RMS:0.488489E-02 Conv:0.280995E-07 SLEqS3 Cycle: 691 Max:0.235869E-01 RMS:0.488814E-02 Conv:0.280995E-07 Iteration 50 RMS(Cart)= 0.00037742 RMS(Int)= 0.39221067 SLEqS3 Cycle: 691 Max:0.104747E-01 RMS:0.180269E-02 Conv:0.280856E-07 SLEqS3 Cycle: 691 Max:0.236076E-01 RMS:0.488683E-02 Conv:0.280856E-07 Iteration 51 RMS(Cart)= 0.00016131 RMS(Int)= 0.39220496 SLEqS3 Cycle: 691 Max:0.235994E-01 RMS:0.488738E-02 Conv:0.280927E-07 SLEqS3 Cycle: 691 Max:0.236142E-01 RMS:0.488613E-02 Conv:0.280927E-07 Iteration 52 RMS(Cart)= 0.00011716 RMS(Int)= 0.39220092 SLEqS3 Cycle: 691 Max:0.236055E-01 RMS:0.488658E-02 Conv:0.280967E-07 SLEqS3 Cycle: 691 Max:0.236180E-01 RMS:0.488556E-02 Conv:0.280967E-07 Iteration 53 RMS(Cart)= 0.00008531 RMS(Int)= 0.39219804 SLEqS3 Cycle: 691 Max:0.129222E-01 RMS:0.210216E-02 Conv:0.281000E-07 SLEqS3 Cycle: 691 Max:0.235853E-01 RMS:0.488832E-02 Conv:0.281000E-07 Iteration 54 RMS(Cart)= 0.00040062 RMS(Int)= 0.39221139 SLEqS3 Cycle: 691 Max:0.104435E-01 RMS:0.180180E-02 Conv:0.280854E-07 SLEqS3 Cycle: 691 Max:0.236071E-01 RMS:0.488691E-02 Conv:0.280854E-07 Iteration 55 RMS(Cart)= 0.00017180 RMS(Int)= 0.39220533 SLEqS3 Cycle: 691 Max:0.235989E-01 RMS:0.488745E-02 Conv:0.280928E-07 SLEqS3 Cycle: 691 Max:0.236142E-01 RMS:0.488615E-02 Conv:0.280928E-07 Iteration 56 RMS(Cart)= 0.00012431 RMS(Int)= 0.39220106 SLEqS3 Cycle: 691 Max:0.236047E-01 RMS:0.488659E-02 Conv:0.280967E-07 SLEqS3 Cycle: 691 Max:0.236178E-01 RMS:0.488551E-02 Conv:0.280967E-07 Iteration 57 RMS(Cart)= 0.00009025 RMS(Int)= 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Cycle: 691 Max:0.129160E-01 RMS:0.210311E-02 Conv:0.280924E-07 SLEqS3 Cycle: 691 Max:0.236132E-01 RMS:0.488598E-02 Conv:0.280924E-07 Iteration 63 RMS(Cart)= 0.00013318 RMS(Int)= 0.39220092 SLEqS3 Cycle: 691 Max:0.129187E-01 RMS:0.210222E-02 Conv:0.280975E-07 SLEqS3 Cycle: 691 Max:0.235803E-01 RMS:0.488884E-02 Conv:0.280975E-07 Iteration 64 RMS(Cart)= 0.00039646 RMS(Int)= 0.39221409 SLEqS3 Cycle: 691 Max:0.109874E-01 RMS:0.182982E-02 Conv:0.280831E-07 SLEqS3 Cycle: 691 Max:0.236042E-01 RMS:0.488712E-02 Conv:0.280831E-07 Iteration 65 RMS(Cart)= 0.00020733 RMS(Int)= 0.39220682 SLEqS3 Cycle: 691 Max:0.129523E-01 RMS:0.210692E-02 Conv:0.280910E-07 SLEqS3 Cycle: 691 Max:0.236116E-01 RMS:0.488610E-02 Conv:0.280910E-07 Iteration 66 RMS(Cart)= 0.00014836 RMS(Int)= 0.39220178 SLEqS3 Cycle: 691 Max:0.236034E-01 RMS:0.488664E-02 Conv:0.280970E-07 SLEqS3 Cycle: 691 Max:0.235791E-01 RMS:0.488901E-02 Conv:0.280970E-07 Iteration 67 RMS(Cart)= 0.00039494 RMS(Int)= 0.39221488 SLEqS3 Cycle: 691 Max:0.129063E-01 RMS:0.210457E-02 Conv:0.280821E-07 SLEqS3 Cycle: 691 Max:0.236029E-01 RMS:0.488715E-02 Conv:0.280821E-07 Iteration 68 RMS(Cart)= 0.00021826 RMS(Int)= 0.39220725 SLEqS3 Cycle: 691 Max:0.236235E-01 RMS:0.488510E-02 Conv:0.280907E-07 SLEqS3 Cycle: 691 Max:0.236110E-01 RMS:0.488609E-02 Conv:0.280907E-07 Iteration 69 RMS(Cart)= 0.00015579 RMS(Int)= 0.39220198 SLEqS3 Cycle: 691 Max:0.236027E-01 RMS:0.488663E-02 Conv:0.280969E-07 SLEqS3 Cycle: 691 Max:0.235739E-01 RMS:0.488952E-02 Conv:0.280969E-07 Iteration 70 RMS(Cart)= 0.00045719 RMS(Int)= 0.39221707 SLEqS3 Cycle: 691 Max:0.106516E-01 RMS:0.181159E-02 Conv:0.280807E-07 SLEqS3 Cycle: 691 Max:0.236013E-01 RMS:0.488745E-02 Conv:0.280807E-07 Iteration 71 RMS(Cart)= 0.00024188 RMS(Int)= 0.39220860 SLEqS3 Cycle: 691 Max:0.129251E-01 RMS:0.210453E-02 Conv:0.280898E-07 SLEqS3 Cycle: 691 Max:0.235858E-01 RMS:0.488848E-02 Conv:0.280898E-07 Iteration 72 RMS(Cart)= 0.00014803 RMS(Int)= 0.39221360 SLEqS3 Cycle: 691 Max:0.235828E-01 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Conv:0.280911E-07 SLEqS3 Cycle: 691 Max:0.235784E-01 RMS:0.488905E-02 Conv:0.280911E-07 Iteration 78 RMS(Cart)= 0.00026567 RMS(Int)= 0.39221614 SLEqS3 Cycle: 691 Max:0.129146E-01 RMS:0.210541E-02 Conv:0.280811E-07 SLEqS3 Cycle: 691 Max:0.236010E-01 RMS:0.488712E-02 Conv:0.280811E-07 Iteration 79 RMS(Cart)= 0.00024263 RMS(Int)= 0.39220777 SLEqS3 Cycle: 691 Max:0.988497E-02 RMS:0.178523E-02 Conv:0.280910E-07 SLEqS3 Cycle: 691 Max:0.235781E-01 RMS:0.488915E-02 Conv:0.280910E-07 Iteration 80 RMS(Cart)= 0.00026284 RMS(Int)= 0.39221653 SLEqS3 Cycle: 691 Max:0.235957E-01 RMS:0.488773E-02 Conv:0.280815E-07 SLEqS3 Cycle: 691 Max:0.236013E-01 RMS:0.488720E-02 Conv:0.280815E-07 Iteration 81 RMS(Cart)= 0.00024838 RMS(Int)= 0.39220796 SLEqS3 Cycle: 691 Max:0.237404E-01 RMS:0.488015E-02 Conv:0.280901E-07 SLEqS3 Cycle: 691 Max:0.235770E-01 RMS:0.488910E-02 Conv:0.280901E-07 Iteration 82 RMS(Cart)= 0.00026138 RMS(Int)= 0.39221666 SLEqS3 Cycle: 691 Max:0.235896E-01 RMS:0.488830E-02 Conv:0.280815E-07 SLEqS3 Cycle: 691 Max:0.236011E-01 RMS:0.488719E-02 Conv:0.280815E-07 Iteration 83 RMS(Cart)= 0.00025185 RMS(Int)= 0.39220799 SLEqS3 Cycle: 691 Max:0.236217E-01 RMS:0.488494E-02 Conv:0.280909E-07 SLEqS3 Cycle: 691 Max:0.235755E-01 RMS:0.488936E-02 Conv:0.280909E-07 Iteration 84 RMS(Cart)= 0.00028772 RMS(Int)= 0.39221753 SLEqS3 Cycle: 691 Max:0.235974E-01 RMS:0.488754E-02 Conv:0.280807E-07 SLEqS3 Cycle: 691 Max:0.236002E-01 RMS:0.488728E-02 Conv:0.280807E-07 Iteration 85 RMS(Cart)= 0.00026201 RMS(Int)= 0.39220852 SLEqS3 Cycle: 691 Max:0.129201E-01 RMS:0.210360E-02 Conv:0.280900E-07 SLEqS3 Cycle: 691 Max:0.235721E-01 RMS:0.488965E-02 Conv:0.280900E-07 Iteration 86 RMS(Cart)= 0.00031408 RMS(Int)= 0.39221893 SLEqS3 Cycle: 691 Max:0.235862E-01 RMS:0.488874E-02 Conv:0.280797E-07 SLEqS3 Cycle: 691 Max:0.235990E-01 RMS:0.488747E-02 Conv:0.280797E-07 Iteration 87 RMS(Cart)= 0.00027699 RMS(Int)= 0.39220939 SLEqS3 Cycle: 691 Max:0.129113E-01 RMS:0.210293E-02 Conv:0.280896E-07 SLEqS3 Cycle: 691 Max:0.235733E-01 RMS:0.488958E-02 Conv:0.280896E-07 Iteration 88 RMS(Cart)= 0.00028052 RMS(Int)= 0.39221868 SLEqS3 Cycle: 691 Max:0.235959E-01 RMS:0.488764E-02 Conv:0.280797E-07 SLEqS3 Cycle: 691 Max:0.235988E-01 RMS:0.488736E-02 Conv:0.280797E-07 Iteration 89 RMS(Cart)= 0.00027742 RMS(Int)= 0.39220916 SLEqS3 Cycle: 691 Max:0.111494E-01 RMS:0.183979E-02 Conv:0.280902E-07 SLEqS3 Cycle: 691 Max:0.235693E-01 RMS:0.489005E-02 Conv:0.280902E-07 Iteration 90 RMS(Cart)= 0.00034245 RMS(Int)= 0.39222046 SLEqS3 Cycle: 691 Max:0.128995E-01 RMS:0.210485E-02 Conv:0.280780E-07 SLEqS3 Cycle: 691 Max:0.235969E-01 RMS:0.488757E-02 Conv:0.280780E-07 Iteration 91 RMS(Cart)= 0.00029613 RMS(Int)= 0.39221028 SLEqS3 Cycle: 691 Max:0.236177E-01 RMS:0.488509E-02 Conv:0.280888E-07 SLEqS3 Cycle: 691 Max:0.235696E-01 RMS:0.488994E-02 Conv:0.280888E-07 Iteration 92 RMS(Cart)= 0.00030570 RMS(Int)= 0.39222036 SLEqS3 Cycle: 691 Max:0.235944E-01 RMS:0.488775E-02 Conv:0.280782E-07 SLEqS3 Cycle: 691 Max:0.235810E-01 RMS:0.488916E-02 Conv:0.280782E-07 Iteration 93 RMS(Cart)= 0.00007751 RMS(Int)= 0.39221771 SLEqS3 Cycle: 691 Max:0.235748E-01 RMS:0.488964E-02 Conv:0.280807E-07 SLEqS3 Cycle: 691 Max:0.128526E-01 RMS:0.203511E-02 Conv:0.280807E-07 Iteration 94 RMS(Cart)= 0.00000007 RMS(Int)= 0.39221771 ITry= 6 IFail=0 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66122 0.00043 0.00000 0.00054 0.00011 2.66134 R2 2.82928 0.00040 0.00000 0.00138 0.00003 2.82931 R3 2.29986 -0.00089 0.00000 -0.00107 -0.00046 2.29940 R4 10.30976 0.00005 0.00000 0.05247 0.00045 10.31021 R5 2.66367 0.00049 0.00000 -0.00050 -0.00099 2.66268 R6 2.83062 -0.00007 0.00000 -0.00075 0.00023 2.83084 R7 2.29760 0.00148 0.00000 0.00111 0.00054 2.29814 R8 2.54516 0.00278 0.00000 0.00329 0.00199 2.54714 R9 2.06077 0.00002 0.00000 -0.00006 -0.00012 2.06066 R10 2.06166 -0.00032 0.00000 -0.00102 -0.00053 2.06113 R11 2.80575 -0.00292 0.00000 -0.00550 -0.00238 2.80337 R12 2.53449 0.00080 0.00000 0.00165 0.00050 2.53499 R13 2.08177 -0.00020 0.00000 -0.00100 -0.00039 2.08137 R14 2.87509 -0.00051 0.00000 0.00032 -0.00033 2.87475 R15 2.14172 -0.00495 0.00000 -0.01347 -0.00698 2.13474 R16 2.12638 -0.00021 0.00000 0.00016 0.00007 2.12645 R17 2.80615 -0.00269 0.00000 -0.00596 -0.00262 2.80354 R18 2.12452 0.00023 0.00000 0.00193 0.00090 2.12542 R19 2.12793 -0.00026 0.00000 -0.00056 -0.00035 2.12758 R20 2.53823 -0.00179 0.00000 -0.00225 -0.00086 2.53736 R21 2.08007 0.00012 0.00000 0.00058 0.00018 2.08025 R22 2.73266 0.00199 0.00000 0.00399 0.00171 2.73437 R23 2.07967 -0.00036 0.00000 -0.00090 -0.00044 2.07923 R24 2.08016 -0.00047 0.00000 -0.00142 -0.00060 2.07956 A1 1.89199 -0.00058 0.00000 -0.00245 -0.00101 1.89098 A2 2.04685 -0.00028 0.00000 -0.00317 -0.00190 2.04495 A3 3.14159 0.00001 0.00000 -0.00167 0.00000 3.14159 A4 2.34430 0.00086 0.00000 0.00568 0.00295 2.34725 A5 1.24960 0.00059 0.00000 0.00114 0.00101 1.25061 A6 1.09474 0.00027 0.00000 0.00447 0.00190 1.09664 A7 1.87315 0.00127 0.00000 0.00350 0.00203 1.87518 A8 1.89147 -0.00063 0.00000 -0.00177 -0.00167 1.88980 A9 2.04179 0.00038 0.00000 0.00071 0.00076 2.04255 A10 2.34992 0.00026 0.00000 0.00107 0.00070 2.35062 A11 1.88344 0.00018 0.00000 0.00086 0.00082 1.88426 A12 2.12461 -0.00032 0.00000 -0.00153 -0.00097 2.12364 A13 2.27513 0.00014 0.00000 0.00068 0.00011 2.27524 A14 1.88470 -0.00023 0.00000 -0.00009 -0.00067 1.88403 A15 2.12315 0.00003 0.00000 -0.00010 0.00041 2.12356 A16 2.27534 0.00020 0.00000 0.00019 0.00012 2.27546 A17 2.15878 -0.00156 0.00000 -0.00595 -0.00262 2.15616 A18 2.00984 0.00052 0.00000 0.00168 0.00073 2.01058 A19 2.11456 0.00104 0.00000 0.00427 0.00188 2.11644 A20 2.01671 0.00127 0.00000 0.00518 0.00263 2.01934 A21 1.88530 -0.00037 0.00000 0.00124 -0.00033 1.88497 A22 1.88598 -0.00017 0.00000 0.00253 0.00103 1.88700 A23 1.91388 -0.00090 0.00000 -0.00936 -0.00383 1.91005 A24 1.90419 -0.00042 0.00000 -0.00245 -0.00095 1.90324 A25 1.85051 0.00055 0.00000 0.00293 0.00145 1.85197 A26 2.02096 0.00062 0.00000 0.00183 0.00053 2.02149 A27 1.90134 0.00002 0.00000 0.00026 0.00020 1.90155 A28 1.90424 -0.00025 0.00000 -0.00057 -0.00027 1.90397 A29 1.89152 -0.00043 0.00000 -0.00236 -0.00109 1.89042 A30 1.88020 -0.00007 0.00000 0.00150 0.00097 1.88117 A31 1.85896 0.00006 0.00000 -0.00089 -0.00043 1.85853 A32 2.15476 -0.00046 0.00000 -0.00243 -0.00095 2.15380 A33 2.01223 -0.00005 0.00000 -0.00029 -0.00022 2.01201 A34 2.11616 0.00051 0.00000 0.00274 0.00118 2.11734 A35 2.10480 0.00009 0.00000 0.00141 0.00068 2.10548 A36 2.12892 -0.00038 0.00000 -0.00189 -0.00081 2.12812 A37 2.04946 0.00029 0.00000 0.00048 0.00012 2.04958 A38 2.10445 0.00006 0.00000 0.00180 0.00061 2.10506 A39 2.12744 -0.00010 0.00000 -0.00094 -0.00039 2.12704 A40 2.05130 0.00004 0.00000 -0.00085 -0.00021 2.05109 A41 2.87348 -0.00010 0.00000 -0.00454 0.00159 2.87507 D1 -0.00666 -0.00001 0.00000 0.00479 0.03623 0.02957 D2 3.12586 0.00022 0.00000 0.00993 0.04556 -3.11176 D3 0.65932 0.00005 0.00000 0.03317 -3.05945 -2.40013 D4 0.00378 0.00005 0.00000 -0.00250 -0.02233 -0.01855 D5 -3.13778 0.00005 0.00000 -0.00143 -0.00678 3.13863 D6 -3.12655 -0.00022 0.00000 -0.00880 -0.03392 3.12272 D7 0.01508 -0.00022 0.00000 -0.00774 -0.01837 -0.00329 D8 -3.13781 0.00005 0.00000 -0.00141 -0.02233 3.12304 D9 0.00381 0.00005 0.00000 -0.00034 -0.00678 -0.00296 D10 -0.55962 0.00005 0.00000 -0.03444 -3.08839 2.63518 D11 0.10636 0.00011 0.00000 -0.00572 0.09911 0.20548 D12 -3.02616 -0.00012 0.00000 -0.01174 0.08979 -2.93637 D13 0.00700 -0.00004 0.00000 -0.00523 -0.03641 -0.02941 D14 -3.13319 -0.00003 0.00000 -0.00707 -0.01893 3.13106 D15 -0.00473 0.00008 0.00000 0.00376 0.02286 0.01813 D16 3.13595 0.00004 0.00000 0.00503 0.01518 -3.13206 D17 3.13510 0.00007 0.00000 0.00607 0.00097 3.13607 D18 -0.00741 0.00003 0.00000 0.00734 -0.00671 -0.01412 D19 0.00056 -0.00008 0.00000 -0.00075 -0.00033 0.00024 D20 -3.14107 -0.00008 0.00000 -0.00194 -0.01770 3.12442 D21 -3.14000 -0.00003 0.00000 -0.00217 0.00825 -3.13175 D22 0.00155 -0.00003 0.00000 -0.00336 -0.00912 -0.00757 D23 -0.08016 0.00017 0.00000 0.01226 0.00609 -0.07407 D24 2.07010 -0.00041 0.00000 0.00460 0.00266 2.07276 D25 -2.21827 -0.00003 0.00000 0.00992 0.00470 -2.21357 D26 3.06444 0.00030 0.00000 0.01351 0.00673 3.07117 D27 -1.06849 -0.00027 0.00000 0.00585 0.00330 -1.06519 D28 0.92633 0.00010 0.00000 0.01117 0.00534 0.93167 D29 0.00214 -0.00006 0.00000 -0.00046 -0.00018 0.00195 D30 -3.14028 0.00007 0.00000 0.00237 0.00122 -3.13907 D31 3.14055 -0.00020 0.00000 -0.00179 -0.00086 3.13969 D32 -0.00187 -0.00008 0.00000 0.00105 0.00054 -0.00133 D33 0.11710 -0.00004 0.00000 -0.01781 -0.00897 0.10813 D34 2.25358 -0.00015 0.00000 -0.01941 -0.00987 2.24371 D35 -2.00674 -0.00019 0.00000 -0.02063 -0.01042 -2.01716 D36 -2.01801 0.00024 0.00000 -0.01581 -0.00741 -2.02542 D37 0.11847 0.00013 0.00000 -0.01741 -0.00831 0.11016 D38 2.14133 0.00009 0.00000 -0.01863 -0.00885 2.13248 D39 2.24549 0.00031 0.00000 -0.01273 -0.00649 2.23900 D40 -1.90121 0.00021 0.00000 -0.01433 -0.00739 -1.90860 D41 0.12165 0.00016 0.00000 -0.01556 -0.00794 0.11371 D42 2.57839 -0.00027 0.00000 -0.07018 -0.03645 2.54194 D43 -1.49326 0.00047 0.00000 -0.06909 -0.03593 -1.52920 D44 0.56022 -0.00018 0.00000 -0.07514 -0.03820 0.52202 D45 -0.08981 0.00011 0.00000 0.01465 0.00737 -0.08244 D46 3.06109 0.00008 0.00000 0.01202 0.00601 3.06710 D47 -2.23149 -0.00002 0.00000 0.01487 0.00759 -2.22390 D48 0.91941 -0.00005 0.00000 0.01224 0.00622 0.92564 D49 2.04682 0.00016 0.00000 0.01633 0.00814 2.05496 D50 -1.08546 0.00013 0.00000 0.01370 0.00678 -1.07869 D51 0.01203 0.00001 0.00000 -0.00279 -0.00142 0.01061 D52 -3.13267 -0.00004 0.00000 -0.00355 -0.00182 -3.13449 D53 -3.13941 0.00004 0.00000 -0.00002 0.00002 -3.13939 D54 -0.00092 -0.00001 0.00000 -0.00079 -0.00038 -0.00131 D55 0.03597 -0.00003 0.00000 -0.00490 -0.00248 0.03349 D56 -3.10483 -0.00015 0.00000 -0.00762 -0.00382 -3.10865 D57 -3.10266 0.00001 0.00000 -0.00417 -0.00209 -3.10475 D58 0.03973 -0.00011 0.00000 -0.00688 -0.00343 0.03630 Item Value Threshold Converged? Maximum Force 0.004955 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.167550 0.001800 NO RMS Displacement 0.041157 0.001200 NO Predicted change in Energy= 1.196750D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659398 -1.674980 0.340994 2 8 0 -5.899506 -2.342092 0.319674 3 6 0 -6.562124 -1.963981 -0.864949 4 6 0 -5.698424 -0.979935 -1.592777 5 6 0 -4.569413 -0.808525 -0.876704 6 1 0 -6.008503 -0.536230 -2.539382 7 1 0 -3.693476 -0.189914 -1.075912 8 8 0 -7.656992 -2.453602 -1.066172 9 8 0 -3.922522 -1.902013 1.282294 10 6 0 1.695235 1.874572 1.508721 11 6 0 1.012675 1.603372 0.219816 12 6 0 1.885580 1.013589 -0.877639 13 6 0 3.268147 0.651863 -0.479345 14 6 0 3.777413 0.905694 0.736838 15 6 0 2.974402 1.552151 1.752208 16 1 0 1.384314 0.094484 -1.288714 17 1 0 0.144872 0.909458 0.423586 18 1 0 0.562349 2.567072 -0.147221 19 1 0 1.073736 2.365200 2.274320 20 1 0 3.868313 0.158822 -1.259420 21 1 0 4.809112 0.632471 1.004349 22 1 0 3.452945 1.764253 2.720199 23 1 0 1.953800 1.747859 -1.728383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408318 0.000000 3 C 2.271164 1.409029 0.000000 4 C 2.302636 2.356560 1.498018 0.000000 5 C 1.497207 2.356331 2.303501 1.347890 0.000000 6 H 3.378373 3.383375 2.269074 1.090452 2.215767 7 H 2.268491 3.383209 3.379492 2.216100 1.090701 8 O 3.401755 2.240929 1.216123 2.506990 3.503616 9 O 1.216790 2.242493 3.403233 3.502869 2.505087 10 C 7.371857 8.767792 9.410249 8.510799 7.220462 11 C 6.552457 7.959580 8.442767 7.416051 6.178941 12 C 7.179848 8.561643 8.957109 7.874178 6.707238 13 C 8.302598 9.677193 10.179664 9.181606 7.982354 14 C 8.831555 10.215915 10.849276 9.938521 8.672461 15 C 8.407187 9.796097 10.495619 9.634225 8.330252 16 H 6.504876 7.847156 8.219655 7.170217 6.035897 17 H 5.455929 6.864247 7.409506 6.463717 5.183310 18 H 6.745369 8.128558 8.473706 7.339494 6.185611 19 H 7.275275 8.637438 9.322187 8.485665 7.200459 20 H 8.868259 10.205802 10.651568 9.640038 8.501615 21 H 9.768166 11.135139 11.812741 10.943182 9.673240 22 H 9.126831 10.492518 11.271851 10.482360 9.160520 23 H 7.728683 9.088271 9.329750 8.125010 7.057816 6 7 8 9 10 6 H 0.000000 7 H 2.760622 0.000000 8 O 2.926462 4.564411 0.000000 9 O 4.563102 2.923163 4.445876 0.000000 10 C 9.030320 6.323024 10.622021 6.772965 0.000000 11 C 7.841429 5.200254 9.657947 6.145954 1.483480 12 C 8.214614 5.710832 10.154686 6.848365 2.544059 13 C 9.576615 7.037661 11.373080 7.831435 2.814512 14 C 10.420025 7.765346 12.053271 8.213997 2.422807 15 C 10.172102 7.449405 11.705377 7.727847 1.341458 16 H 7.524342 5.090198 9.396142 6.225640 3.330320 17 H 6.980919 4.264977 8.625465 5.018510 2.124285 18 H 7.650426 5.155141 9.675185 6.490786 2.122529 19 H 9.041467 6.362308 10.516908 6.644984 1.101416 20 H 9.983631 7.572050 11.819254 8.450116 3.915185 21 H 11.443107 8.791917 13.008254 9.096279 3.390197 22 H 11.066816 8.324695 12.472274 8.361016 2.137614 23 H 8.323044 6.006031 10.509906 7.544329 3.249886 11 12 13 14 15 11 C 0.000000 12 C 1.521254 0.000000 13 C 2.545850 1.483569 0.000000 14 C 2.897903 2.489419 1.342715 0.000000 15 C 2.489823 2.896838 2.424177 1.446966 0.000000 16 H 2.165761 1.124725 2.124753 3.238494 3.728321 17 H 1.129655 2.175797 3.261363 3.646025 3.191320 18 H 1.125267 2.167431 3.331618 3.725369 3.233557 19 H 2.192053 3.524313 3.915819 3.435677 2.132177 20 H 3.525554 2.192627 1.100820 2.133337 3.436618 21 H 3.996383 3.497738 2.139228 1.100280 2.184322 22 H 3.497530 3.995568 3.392440 2.185435 1.100454 23 H 2.168426 1.125865 2.118682 3.179956 3.632416 16 17 18 19 20 16 H 0.000000 17 H 2.265474 0.000000 18 H 2.844701 1.802163 0.000000 19 H 4.236487 2.531242 2.483169 0.000000 20 H 2.485004 4.154513 4.238638 5.016481 0.000000 21 H 4.156538 4.708412 4.806640 4.309084 2.496818 22 H 4.810275 4.116849 4.149959 2.494109 4.311300 23 H 1.803128 2.933617 2.259938 4.144545 2.531861 21 22 23 21 H 0.000000 22 H 2.462572 0.000000 23 H 4.106668 4.694421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.046015 -0.712691 -0.200047 2 8 0 -4.432101 -0.881579 -0.383354 3 6 0 -5.058732 0.319586 0.003818 4 6 0 -4.002925 1.265188 0.488756 5 6 0 -2.808616 0.652159 0.367807 6 1 0 -4.250942 2.263126 0.851652 7 1 0 -1.804300 1.009855 0.598097 8 8 0 -6.269745 0.368388 -0.096284 9 8 0 -2.326731 -1.642606 -0.513838 10 6 0 4.220431 -0.859290 1.033465 11 6 0 3.345272 0.317880 0.811922 12 6 0 3.839269 1.322688 -0.217904 13 6 0 5.055661 0.930777 -0.971411 14 6 0 5.754714 -0.187018 -0.716970 15 6 0 5.335822 -1.097009 0.327136 16 1 0 3.015335 1.523594 -0.956671 17 1 0 2.323787 -0.058406 0.510097 18 1 0 3.206329 0.841201 1.798359 19 1 0 3.890674 -1.545606 1.829297 20 1 0 5.363021 1.629763 -1.764352 21 1 0 6.657942 -0.450997 -1.287154 22 1 0 5.964052 -1.981141 0.513245 23 1 0 4.053432 2.301364 0.295807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491433 0.1421731 0.1381421 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.4775585433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.015120 -0.000112 0.000076 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.935964621125E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9979 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 0.000983434 0.000896257 0.001399136 2 8 0.000709343 -0.001453330 -0.000681574 3 6 -0.001175697 0.002894764 0.001159037 4 6 -0.000331732 -0.001346063 -0.001233470 5 6 0.001342958 -0.000735117 -0.000478706 6 1 -0.000253612 0.000217147 0.000130614 7 1 -0.000413571 0.000384409 0.000397052 8 8 -0.000371306 -0.000880182 -0.000569406 9 8 -0.000538391 0.000017526 -0.000140017 10 6 -0.001869163 0.000672967 -0.000621053 11 6 -0.000851233 -0.000684411 0.001770816 12 6 0.000967514 -0.000086224 0.000584116 13 6 -0.000649980 0.000136772 0.000475421 14 6 0.000085336 -0.000682441 -0.001332234 15 6 0.000072126 0.000165838 0.000464178 16 1 0.000036832 -0.000062384 -0.000068023 17 1 0.002483044 0.001034865 -0.000363560 18 1 0.000184547 -0.000109351 -0.000209583 19 1 -0.000091820 -0.000222493 -0.000110025 20 1 -0.000033316 0.000038616 -0.000186182 21 1 -0.000135416 0.000023441 -0.000240871 22 1 -0.000146103 -0.000126671 -0.000210459 23 1 -0.000003793 -0.000093933 0.000064793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894764 RMS 0.000824777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571739 RMS 0.000454180 Search for a saddle point. Step number 112 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00002 0.00121 0.00561 0.00845 0.01042 Eigenvalues --- 0.01366 0.01636 0.02048 0.02387 0.02912 Eigenvalues --- 0.03211 0.03535 0.03771 0.04017 0.04217 Eigenvalues --- 0.05358 0.06310 0.06800 0.06978 0.08005 Eigenvalues --- 0.09614 0.09973 0.11101 0.11464 0.11596 Eigenvalues --- 0.12349 0.12999 0.14505 0.15511 0.15941 Eigenvalues --- 0.18257 0.19459 0.20876 0.21869 0.22338 Eigenvalues --- 0.28342 0.30046 0.31343 0.32150 0.33286 Eigenvalues --- 0.34516 0.35034 0.35658 0.35939 0.36554 Eigenvalues --- 0.36994 0.37358 0.38637 0.41042 0.43971 Eigenvalues --- 0.44789 0.46700 0.51318 0.53926 0.58168 Eigenvalues --- 0.71480 0.76083 0.78909 0.88689 1.18524 Eigenvalues --- 1.33564 2.93355 4.83462 Eigenvectors required to have negative eigenvalues: D10 D3 D43 D42 D44 1 -0.62206 0.61101 -0.24731 -0.24472 -0.24309 R4 A41 D35 D34 D41 1 0.19839 0.04624 -0.03600 -0.03465 -0.03212 RFO step: Lambda0=1.295686577D-05 Lambda=-1.28239305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076172 RMS(Int)= 0.03490125 Iteration 2 RMS(Cart)= 0.00121461 RMS(Int)= 0.02236352 Iteration 3 RMS(Cart)= 0.00158644 RMS(Int)= 0.01925602 SLEqS3 Cycle: 60 Max:0.104885 RMS: 524.119 Conv:0.252855E-02 Iteration 4 RMS(Cart)= 0.04013847 RMS(Int)= 0.01249803 SLEqS3 Cycle: 42 Max:0.293409E-01 RMS: 2132.94 Conv:0.989269E-02 Iteration 5 RMS(Cart)= 0.00003368 RMS(Int)= 0.01248788 Iteration 6 RMS(Cart)= 0.00136172 RMS(Int)= 0.01231927 New curvilinear step failed, DQL= 4.39D+00 SP=-1.36D-01. ITry= 1 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00068647 RMS(Int)= 0.02982559 Iteration 2 RMS(Cart)= 0.00126102 RMS(Int)= 0.01905623 Iteration 3 RMS(Cart)= 0.03546645 RMS(Int)= 0.01136380 Iteration 4 RMS(Cart)= 0.00005576 RMS(Int)= 0.01135348 Iteration 5 RMS(Cart)= 0.00003297 RMS(Int)= 0.01134674 Iteration 6 RMS(Cart)= 0.00002239 RMS(Int)= 0.01134203 Iteration 7 RMS(Cart)= 0.00005051 RMS(Int)= 0.01133196 Iteration 8 RMS(Cart)= 0.00004222 RMS(Int)= 0.01132335 Iteration 9 RMS(Cart)= 0.00105682 RMS(Int)= 0.01118587 New curvilinear step failed, DQL= 4.39D+00 SP=-1.15D-01. ITry= 2 IFail=1 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00061256 RMS(Int)= 0.02485316 Iteration 2 RMS(Cart)= 0.00129919 RMS(Int)= 0.01640283 SLEqS3 Cycle: 60 Max:0.836396E-01 RMS: 14735.5 Conv:0.767667E-01 Iteration 3 RMS(Cart)= 0.03151370 RMS(Int)= 0.01004083 SLEqS3 Cycle: 75 Max:0.115217E-01 RMS: 1403.52 Conv:0.701567E-02 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.01004016 SLEqS3 Cycle: 691 Max:0.115509E-01 RMS:0.281530E-02 Conv:0.764622E-02 SLEqS3 Cycle: 95 Max:0.123665E-01 RMS:0.224637E-02 Conv:0.764622E-02 Iteration 5 RMS(Cart)= 0.00000383 RMS(Int)= 0.01003942 New curvilinear step failed, DQL= 4.32D+00 SP=-4.18D-03. ITry= 3 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00054045 RMS(Int)= 0.02006246 Iteration 2 RMS(Cart)= 0.00128913 RMS(Int)= 0.01412942 SLEqS3 Cycle: 60 Max:0.708053E-01 RMS: 2968.84 Conv:0.157660E-01 Iteration 3 RMS(Cart)= 0.02777665 RMS(Int)= 0.00874325 SLEqS3 Cycle: 56 Max:0.211027E-01 RMS:0.395470E-02 Conv:0.109853E-02 Iteration 4 RMS(Cart)= 0.00000395 RMS(Int)= 0.00874215 SLEqS3 Cycle: 104 Max:0.101172E-01 RMS:0.246189E-02 Conv:0.130751E-02 Iteration 5 RMS(Cart)= 0.00000918 RMS(Int)= 0.00874015 SLEqS3 Cycle: 691 Max:0.671435E-02 RMS:0.137100E-02 Conv:0.315875E-02 SLEqS3 Cycle: 60 Max:0.690586E-01 RMS: 610.716 Conv:0.315875E-02 Iteration 6 RMS(Cart)= 0.01456734 RMS(Int)= 0.00755867 SLEqS3 Cycle: 691 Max:0.170935E-01 RMS:0.323574E-02 Conv:0.336071E-02 SLEqS3 Cycle: 103 Max:0.199521E-01 RMS:0.316848E-02 Conv:0.336071E-02 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.40006203 SLEqS3 Cycle: 691 Max:0.225703E-01 RMS:0.341783E-02 Conv:0.287836E-06 SLEqS3 Cycle: 691 Max:0.207163E-01 RMS:0.313760E-02 Conv:0.287836E-06 Iteration 8 RMS(Cart)= 0.02327303 RMS(Int)= 0.39469347 Iteration 9 RMS(Cart)= 0.00206699 RMS(Int)= 0.39272850 Iteration 10 RMS(Cart)= 0.00195362 RMS(Int)= 0.39076282 Iteration 11 RMS(Cart)= 0.00184111 RMS(Int)= 0.38879496 Iteration 12 RMS(Cart)= 0.00173625 RMS(Int)= 0.38682420 Iteration 13 RMS(Cart)= 0.00163841 RMS(Int)= 0.38485004 Iteration 14 RMS(Cart)= 0.00154829 RMS(Int)= 0.38287336 Iteration 15 RMS(Cart)= 0.00146488 RMS(Int)= 0.38089571 Iteration 16 RMS(Cart)= 0.00138478 RMS(Int)= 0.37891537 Iteration 17 RMS(Cart)= 0.00131228 RMS(Int)= 0.37693685 Iteration 18 RMS(Cart)= 0.00124454 RMS(Int)= 0.37496097 Iteration 19 RMS(Cart)= 0.00118343 RMS(Int)= 0.37299133 New curvilinear step failed, DQL= 4.42D+00 SP=-7.53D-02. ITry= 4 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00047086 RMS(Int)= 0.01562356 Iteration 2 RMS(Cart)= 0.00123174 RMS(Int)= 0.01202951 SLEqS3 Cycle: 89 Max:0.232855E-01 RMS: 973.550 Conv:0.528932E-02 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.40018163 SLEqS3 Cycle: 691 Max:0.194920E-01 RMS:0.315877E-02 Conv:0.505331E-06 SLEqS3 Cycle: 691 Max:0.566734E-01 RMS:0.109512E-01 Conv:0.505331E-06 Iteration 4 RMS(Cart)= 0.01622060 RMS(Int)= 0.39391420 SLEqS3 Cycle: 691 Max:0.557316E-01 RMS:0.109959E-01 Conv:0.994847E-07 SLEqS3 Cycle: 691 Max:0.577608E-01 RMS:0.112276E-01 Conv:0.994847E-07 Iteration 5 RMS(Cart)= 0.00757651 RMS(Int)= 0.39268694 SLEqS3 Cycle: 691 Max:0.550044E-01 RMS:0.110692E-01 Conv:0.658243E-07 SLEqS3 Cycle: 691 Max:0.549620E-01 RMS:0.110635E-01 Conv:0.658243E-07 Iteration 6 RMS(Cart)= 0.00345444 RMS(Int)= 0.39227145 SLEqS3 Cycle: 691 Max:0.557252E-01 RMS:0.111093E-01 Conv:0.563695E-07 SLEqS3 Cycle: 691 Max:0.572004E-01 RMS:0.111692E-01 Conv:0.563695E-07 Iteration 7 RMS(Cart)= 0.00006138 RMS(Int)= 0.39226726 SLEqS3 Cycle: 691 Max:0.551274E-01 RMS:0.111002E-01 Conv:0.563007E-07 SLEqS3 Cycle: 691 Max:0.551673E-01 RMS:0.111005E-01 Conv:0.563007E-07 Iteration 8 RMS(Cart)= 0.00133573 RMS(Int)= 0.39217674 SLEqS3 Cycle: 691 Max:0.554659E-01 RMS:0.111104E-01 Conv:0.548446E-07 SLEqS3 Cycle: 691 Max:0.554503E-01 RMS:0.111103E-01 Conv:0.548446E-07 Iteration 9 RMS(Cart)= 0.00043378 RMS(Int)= 0.39215802 SLEqS3 Cycle: 691 Max:0.554672E-01 RMS:0.111131E-01 Conv:0.546027E-07 SLEqS3 Cycle: 691 Max:0.554899E-01 RMS:0.111132E-01 Conv:0.546027E-07 Iteration 10 RMS(Cart)= 0.00013188 RMS(Int)= 0.39215322 SLEqS3 Cycle: 691 Max:0.554781E-01 RMS:0.111127E-01 Conv:0.545496E-07 SLEqS3 Cycle: 691 Max:0.555000E-01 RMS:0.111128E-01 Conv:0.545496E-07 Iteration 11 RMS(Cart)= 0.00004331 RMS(Int)= 0.39215172 SLEqS3 Cycle: 691 Max:0.554787E-01 RMS:0.111124E-01 Conv:0.545340E-07 SLEqS3 Cycle: 691 Max:0.555031E-01 RMS:0.111125E-01 Conv:0.545340E-07 Iteration 12 RMS(Cart)= 0.00001482 RMS(Int)= 0.39215122 SLEqS3 Cycle: 691 Max:0.554992E-01 RMS:0.111134E-01 Conv:0.545246E-07 SLEqS3 Cycle: 691 Max:0.555000E-01 RMS:0.111134E-01 Conv:0.545246E-07 Iteration 13 RMS(Cart)= 0.00000498 RMS(Int)= 0.39215105 SLEqS3 Cycle: 691 Max:0.554955E-01 RMS:0.111134E-01 Conv:0.545227E-07 SLEqS3 Cycle: 691 Max:0.555001E-01 RMS:0.111135E-01 Conv:0.545227E-07 Iteration 14 RMS(Cart)= 0.00000173 RMS(Int)= 0.39215099 SLEqS3 Cycle: 691 Max:0.554991E-01 RMS:0.111139E-01 Conv:0.545201E-07 SLEqS3 Cycle: 691 Max:0.554983E-01 RMS:0.111139E-01 Conv:0.545201E-07 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.39215097 ITry= 5 IFail=0 DXMaxC= 9.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66134 0.00053 0.00000 0.00422 0.00010 2.66144 R2 2.82931 0.00036 0.00000 0.00098 -0.00019 2.82912 R3 2.29940 -0.00044 0.00000 -0.00057 -0.00021 2.29919 R4 10.31021 0.00005 0.00000 -0.10538 0.00037 10.31058 R5 2.66268 0.00062 0.00000 -0.00125 -0.00107 2.66161 R6 2.83084 -0.00019 0.00000 -0.00224 -0.00092 2.82992 R7 2.29814 0.00078 0.00000 0.00061 0.00032 2.29846 R8 2.54714 0.00128 0.00000 0.00090 0.00045 2.54759 R9 2.06066 0.00005 0.00000 0.00036 0.00009 2.06074 R10 2.06113 -0.00019 0.00000 -0.00081 -0.00049 2.06064 R11 2.80337 -0.00166 0.00000 -0.00350 -0.00148 2.80189 R12 2.53499 0.00059 0.00000 0.00077 0.00053 2.53552 R13 2.08137 -0.00012 0.00000 -0.00056 -0.00029 2.08108 R14 2.87475 -0.00014 0.00000 0.00112 0.00052 2.87528 R15 2.13474 -0.00257 0.00000 -0.00414 -0.00262 2.13212 R16 2.12645 -0.00010 0.00000 0.00068 0.00031 2.12676 R17 2.80354 -0.00146 0.00000 -0.00305 -0.00140 2.80214 R18 2.12542 0.00006 0.00000 0.00103 0.00057 2.12599 R19 2.12758 -0.00011 0.00000 0.00036 0.00012 2.12770 R20 2.53736 -0.00108 0.00000 -0.00122 -0.00060 2.53676 R21 2.08025 0.00010 0.00000 0.00027 0.00012 2.08037 R22 2.73437 0.00109 0.00000 0.00248 0.00128 2.73565 R23 2.07923 -0.00019 0.00000 -0.00049 -0.00021 2.07902 R24 2.07956 -0.00027 0.00000 -0.00073 -0.00031 2.07925 A1 1.89098 -0.00038 0.00000 -0.00533 -0.00185 1.88914 A2 2.04495 -0.00011 0.00000 -0.00003 -0.00144 2.04351 A3 3.14159 -0.00003 0.00000 0.00636 0.00000 3.14159 A4 2.34725 0.00049 0.00000 0.00535 0.00329 2.35054 A5 1.25061 0.00040 0.00000 0.00051 0.00185 1.25246 A6 1.09664 0.00009 0.00000 0.00485 0.00144 1.09808 A7 1.87518 0.00044 0.00000 0.00411 0.00237 1.87755 A8 1.88980 -0.00014 0.00000 -0.00150 -0.00114 1.88866 A9 2.04255 0.00014 0.00000 0.00417 0.00255 2.04510 A10 2.35062 0.00002 0.00000 -0.00228 -0.00126 2.34936 A11 1.88426 0.00004 0.00000 0.00083 0.00047 1.88473 A12 2.12364 -0.00013 0.00000 0.00250 0.00153 2.12517 A13 2.27524 0.00009 0.00000 -0.00323 -0.00198 2.27326 A14 1.88403 0.00006 0.00000 0.00227 0.00058 1.88462 A15 2.12356 -0.00007 0.00000 -0.00094 -0.00022 2.12334 A16 2.27546 0.00001 0.00000 -0.00120 -0.00025 2.27521 A17 2.15616 -0.00092 0.00000 -0.00345 -0.00175 2.15441 A18 2.01058 0.00031 0.00000 0.00101 0.00060 2.01118 A19 2.11644 0.00060 0.00000 0.00244 0.00115 2.11759 A20 2.01934 0.00070 0.00000 0.00098 0.00031 2.01965 A21 1.88497 -0.00024 0.00000 0.00526 0.00224 1.88721 A22 1.88700 -0.00007 0.00000 0.00196 0.00124 1.88825 A23 1.91005 -0.00048 0.00000 0.00075 0.00113 1.91118 A24 1.90324 -0.00028 0.00000 -0.00582 -0.00322 1.90003 A25 1.85197 0.00037 0.00000 -0.00346 -0.00189 1.85008 A26 2.02149 0.00034 0.00000 0.00161 0.00086 2.02236 A27 1.90155 0.00001 0.00000 0.00051 0.00038 1.90193 A28 1.90397 -0.00013 0.00000 -0.00172 -0.00110 1.90288 A29 1.89042 -0.00024 0.00000 0.00335 0.00188 1.89231 A30 1.88117 -0.00003 0.00000 -0.00409 -0.00228 1.87889 A31 1.85853 0.00002 0.00000 0.00024 0.00020 1.85873 A32 2.15380 -0.00024 0.00000 -0.00289 -0.00149 2.15231 A33 2.01201 -0.00003 0.00000 0.00142 0.00082 2.01283 A34 2.11734 0.00027 0.00000 0.00145 0.00065 2.11799 A35 2.10548 0.00006 0.00000 0.00047 0.00018 2.10566 A36 2.12812 -0.00023 0.00000 -0.00093 -0.00044 2.12768 A37 2.04958 0.00017 0.00000 0.00045 0.00025 2.04984 A38 2.10506 0.00007 0.00000 0.00164 0.00085 2.10591 A39 2.12704 -0.00004 0.00000 -0.00076 -0.00034 2.12670 A40 2.05109 -0.00003 0.00000 -0.00088 -0.00051 2.05058 A41 2.87507 -0.00009 0.00000 -0.03247 -0.01237 2.86270 D1 0.02957 -0.00067 0.00000 -0.01030 -0.04096 -0.01138 D2 -3.11176 -0.00051 0.00000 -0.00234 -0.04206 3.12936 D3 -2.40013 -0.00023 0.00000 -0.38302 2.84134 0.44121 D4 -0.01855 0.00023 0.00000 0.00430 0.02478 0.00623 D5 3.13863 -0.00005 0.00000 -0.00425 0.00451 -3.14004 D6 3.12272 0.00004 0.00000 -0.00562 0.02616 -3.13430 D7 -0.00329 -0.00024 0.00000 -0.01417 0.00590 0.00261 D8 3.12304 0.00022 0.00000 0.00868 0.02478 -3.13537 D9 -0.00296 -0.00007 0.00000 0.00013 0.00451 0.00155 D10 2.63518 -0.00023 0.00000 0.37093 -2.98624 -0.35106 D11 0.20548 0.00021 0.00000 -0.00041 -0.10395 0.10153 D12 -2.93637 0.00007 0.00000 -0.01187 -0.10284 -3.03921 D13 -0.02941 0.00083 0.00000 0.01218 0.04155 0.01214 D14 3.13106 -0.00006 0.00000 -0.00508 0.01274 -3.13939 D15 0.01813 -0.00071 0.00000 -0.00976 -0.02652 -0.00839 D16 -3.13206 -0.00029 0.00000 0.00080 -0.01232 3.13880 D17 3.13607 0.00041 0.00000 0.01196 0.00955 -3.13756 D18 -0.01412 0.00083 0.00000 0.02252 0.02375 0.00962 D19 0.00024 0.00028 0.00000 0.00328 0.00104 0.00128 D20 3.12442 0.00059 0.00000 0.01283 0.02368 -3.13509 D21 -3.13175 -0.00018 0.00000 -0.00856 -0.01480 3.13664 D22 -0.00757 0.00013 0.00000 0.00099 0.00784 0.00027 D23 -0.07407 0.00006 0.00000 -0.00761 -0.00455 -0.07862 D24 2.07276 -0.00028 0.00000 -0.00182 -0.00109 2.07167 D25 -2.21357 0.00000 0.00000 -0.00219 -0.00152 -2.21509 D26 3.07117 0.00018 0.00000 -0.00766 -0.00447 3.06670 D27 -1.06519 -0.00016 0.00000 -0.00187 -0.00100 -1.06620 D28 0.93167 0.00012 0.00000 -0.00225 -0.00144 0.93023 D29 0.00195 -0.00001 0.00000 -0.00440 -0.00257 -0.00062 D30 -3.13907 0.00006 0.00000 -0.00593 -0.00346 3.14066 D31 3.13969 -0.00014 0.00000 -0.00435 -0.00266 3.13703 D32 -0.00133 -0.00007 0.00000 -0.00588 -0.00355 -0.00488 D33 0.10813 0.00000 0.00000 0.01756 0.01042 0.11855 D34 2.24371 -0.00007 0.00000 0.02354 0.01383 2.25754 D35 -2.01716 -0.00011 0.00000 0.02316 0.01367 -2.00349 D36 -2.02542 0.00020 0.00000 0.00930 0.00633 -2.01909 D37 0.11016 0.00013 0.00000 0.01528 0.00974 0.11990 D38 2.13248 0.00009 0.00000 0.01490 0.00959 2.14206 D39 2.23900 0.00018 0.00000 0.01627 0.00976 2.24876 D40 -1.90860 0.00011 0.00000 0.02224 0.01317 -1.89544 D41 0.11371 0.00007 0.00000 0.02186 0.01301 0.12672 D42 2.54194 -0.00012 0.00000 0.12816 0.07647 2.61841 D43 -1.52920 0.00026 0.00000 0.13348 0.07915 -1.45004 D44 0.52202 -0.00011 0.00000 0.12512 0.07491 0.59693 D45 -0.08244 0.00005 0.00000 -0.01704 -0.01011 -0.09254 D46 3.06710 0.00006 0.00000 -0.01326 -0.00795 3.05914 D47 -2.22390 -0.00001 0.00000 -0.02148 -0.01271 -2.23661 D48 0.92564 -0.00001 0.00000 -0.01771 -0.01056 0.91508 D49 2.05496 0.00010 0.00000 -0.02136 -0.01272 2.04224 D50 -1.07869 0.00010 0.00000 -0.01759 -0.01057 -1.08925 D51 0.01061 0.00000 0.00000 0.00540 0.00320 0.01380 D52 -3.13449 0.00000 0.00000 0.00195 0.00105 -3.13344 D53 -3.13939 0.00000 0.00000 0.00141 0.00092 -3.13847 D54 -0.00131 0.00000 0.00000 -0.00205 -0.00123 -0.00253 D55 0.03349 -0.00002 0.00000 0.00604 0.00356 0.03705 D56 -3.10865 -0.00008 0.00000 0.00750 0.00442 -3.10424 D57 -3.10475 -0.00002 0.00000 0.00935 0.00562 -3.09913 D58 0.03630 -0.00008 0.00000 0.01081 0.00647 0.04276 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.098879 0.001800 NO RMS Displacement 0.027567 0.001200 NO Predicted change in Energy= 2.237258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639836 -1.707881 0.317088 2 8 0 -5.874501 -2.384589 0.282784 3 6 0 -6.566372 -1.949266 -0.864201 4 6 0 -5.702350 -0.961151 -1.585096 5 6 0 -4.560089 -0.817299 -0.883674 6 1 0 -6.025559 -0.483905 -2.510815 7 1 0 -3.688551 -0.190293 -1.074327 8 8 0 -7.666906 -2.427101 -1.063849 9 8 0 -3.902390 -1.947984 1.254550 10 6 0 1.701192 1.897662 1.507065 11 6 0 1.009037 1.602868 0.229407 12 6 0 1.874292 0.997043 -0.865748 13 6 0 3.256556 0.633023 -0.471267 14 6 0 3.775499 0.908032 0.735835 15 6 0 2.982320 1.577631 1.744884 16 1 0 1.365389 0.077578 -1.267347 17 1 0 0.143341 0.913730 0.449983 18 1 0 0.554849 2.559010 -0.152829 19 1 0 1.086505 2.403241 2.268202 20 1 0 3.848252 0.121747 -1.246144 21 1 0 4.807296 0.633728 1.001407 22 1 0 3.470526 1.809799 2.703211 23 1 0 1.944034 1.723965 -1.722741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408371 0.000000 3 C 2.272719 1.408462 0.000000 4 C 2.303225 2.354737 1.497529 0.000000 5 C 1.497106 2.354719 2.303671 1.348127 0.000000 6 H 3.378666 3.382250 2.269603 1.090497 2.215026 7 H 2.268050 3.381577 3.379347 2.215963 1.090442 8 O 3.404030 2.242308 1.216290 2.506030 3.503746 9 O 1.216680 2.241467 3.403807 3.503896 2.506595 10 C 7.390847 8.787927 9.422015 8.517436 7.231203 11 C 6.548169 7.955235 8.438036 7.410083 6.173437 12 C 7.151893 8.532195 8.940108 7.858593 6.685313 13 C 8.273713 9.646283 10.164276 9.167551 7.960744 14 C 8.822483 10.206327 10.847975 9.935300 8.664964 15 C 8.422022 9.812248 10.508275 9.641456 8.338642 16 H 6.462277 7.802640 8.196551 7.150725 6.004940 17 H 5.456123 6.864494 7.412426 6.467521 5.186266 18 H 6.738837 8.121913 8.458273 7.320892 6.172211 19 H 7.314312 8.678756 9.344666 8.500329 7.224281 20 H 8.822634 10.156341 10.625411 9.617773 8.468376 21 H 9.757034 11.123284 11.811548 10.940123 9.664725 22 H 9.156726 10.525250 11.295854 10.498067 9.179225 23 H 7.699728 9.057143 9.308960 8.105306 7.033184 6 7 8 9 10 6 H 0.000000 7 H 2.758860 0.000000 8 O 2.926387 4.564069 0.000000 9 O 4.563918 2.925555 4.447033 0.000000 10 C 9.028726 6.330283 10.633647 6.800948 0.000000 11 C 7.832559 5.194467 9.653246 6.146673 1.482698 12 C 8.204090 5.691967 10.138958 6.821943 2.543879 13 C 9.568956 7.019689 11.359468 7.803239 2.816428 14 C 10.418203 7.758547 12.053655 8.208281 2.424235 15 C 10.173632 7.454799 11.718911 7.750460 1.341740 16 H 7.515823 5.064714 9.375350 6.181615 3.335091 17 H 6.983912 4.269166 8.628603 5.020425 2.124252 18 H 7.623725 5.139481 9.658598 6.493126 2.122907 19 H 9.041906 6.379662 10.538358 6.696994 1.101263 20 H 9.972880 7.545216 11.795284 8.402958 3.917129 21 H 11.442707 8.784480 13.009215 9.087791 3.391327 22 H 11.073517 8.338018 12.497378 8.401158 2.137528 23 H 8.307236 5.984216 10.489788 7.518521 3.243577 11 12 13 14 15 11 C 0.000000 12 C 1.521530 0.000000 13 C 2.546151 1.482828 0.000000 14 C 2.896995 2.487485 1.342397 0.000000 15 C 2.488203 2.894859 2.424627 1.447645 0.000000 16 H 2.166511 1.125024 2.125740 3.242071 3.733384 17 H 1.128271 2.175841 3.258774 3.643394 3.190194 18 H 1.125433 2.165393 3.333174 3.726667 3.233735 19 H 2.191640 3.524152 3.917586 3.437221 2.132981 20 H 3.525920 2.192570 1.100882 2.133490 3.437395 21 H 3.995245 3.495823 2.138590 1.100170 2.185004 22 H 3.495920 3.993245 3.392329 2.185580 1.100289 23 H 2.167895 1.125929 2.116378 3.172477 3.622689 16 17 18 19 20 16 H 0.000000 17 H 2.267548 0.000000 18 H 2.838421 1.799908 0.000000 19 H 4.241060 2.532612 2.483609 0.000000 20 H 2.483346 4.150958 4.240530 5.018276 0.000000 21 H 4.159720 4.704779 4.808563 4.310479 2.496673 22 H 4.816380 4.117055 4.149634 2.494988 4.311566 23 H 1.803553 2.935934 2.256493 4.138164 2.533830 21 22 23 21 H 0.000000 22 H 2.462971 0.000000 23 H 4.099740 4.682584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.041467 -0.707752 -0.217955 2 8 0 -4.427164 -0.871359 -0.409229 3 6 0 -5.058924 0.310002 0.025550 4 6 0 -4.001504 1.260408 0.495852 5 6 0 -2.804970 0.656127 0.352336 6 1 0 -4.249191 2.250784 0.879245 7 1 0 -1.801218 1.012925 0.585230 8 8 0 -6.271290 0.355704 -0.060718 9 8 0 -2.325441 -1.641335 -0.527859 10 6 0 4.235529 -0.830060 1.068510 11 6 0 3.342596 0.324935 0.809573 12 6 0 3.821350 1.304758 -0.251462 13 6 0 5.035865 0.903694 -1.001713 14 6 0 5.752155 -0.194208 -0.712628 15 6 0 5.352344 -1.073323 0.365789 16 1 0 2.989952 1.480617 -0.988707 17 1 0 2.326815 -0.073929 0.523052 18 1 0 3.196233 0.879800 1.777717 19 1 0 3.918802 -1.493805 1.888209 20 1 0 5.327609 1.578641 -1.821027 21 1 0 6.654547 -0.465917 -1.280288 22 1 0 5.996895 -1.938678 0.581082 23 1 0 4.032877 2.297988 0.234819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1549288 0.1421473 0.1383672 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.5277761943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005622 -0.000213 -0.000381 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936532023485E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9979 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 0.000962816 -0.000015396 0.000315552 2 8 -0.000937333 -0.000380579 0.001191875 3 6 0.000808457 -0.000659978 -0.001552250 4 6 -0.000795884 0.000896895 -0.000174816 5 6 0.000640097 0.000553092 0.000379875 6 1 -0.000115946 -0.000242805 -0.000129818 7 1 0.000105894 -0.000175600 -0.000119181 8 8 -0.000491638 0.000033113 0.000381097 9 8 -0.000225520 -0.000013332 -0.000309923 10 6 -0.001064350 0.000469803 -0.000457484 11 6 -0.000750791 -0.000244070 0.000725401 12 6 0.000383407 -0.000058841 0.000205772 13 6 -0.000481304 -0.000016995 0.000454117 14 6 -0.000096208 -0.000491788 -0.000517019 15 6 0.000128868 0.000147060 0.000151215 16 1 0.000161163 0.000120174 0.000087183 17 1 0.001999418 0.000377535 -0.000129348 18 1 0.000178341 0.000042224 -0.000024204 19 1 -0.000045755 -0.000167723 -0.000034619 20 1 -0.000062303 0.000039238 -0.000138606 21 1 -0.000067983 0.000088061 -0.000145625 22 1 -0.000114670 -0.000205833 -0.000084120 23 1 -0.000118774 -0.000094258 -0.000075073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999418 RMS 0.000515292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752985 RMS 0.000304811 Search for a saddle point. Step number 113 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- 0.00000 0.00104 0.00179 0.00694 0.00964 Eigenvalues --- 0.01339 0.01576 0.02183 0.02474 0.02712 Eigenvalues --- 0.03113 0.03527 0.03764 0.04026 0.04218 Eigenvalues --- 0.05390 0.06070 0.06773 0.07187 0.07979 Eigenvalues --- 0.09615 0.09944 0.10585 0.11511 0.11630 Eigenvalues --- 0.12442 0.12511 0.13068 0.15284 0.15571 Eigenvalues --- 0.16758 0.18478 0.21454 0.22002 0.24324 Eigenvalues --- 0.29329 0.30069 0.31934 0.32714 0.33820 Eigenvalues --- 0.34724 0.35434 0.35714 0.36059 0.36569 Eigenvalues --- 0.37001 0.37376 0.38499 0.41996 0.43995 Eigenvalues --- 0.44779 0.47053 0.51063 0.53747 0.59863 Eigenvalues --- 0.73206 0.76017 0.78855 0.89278 1.18654 Eigenvalues --- 1.35123 3.40262 4.60330 Eigenvectors required to have negative eigenvalues: D10 D3 D12 D11 D44 1 0.72369 -0.68615 0.04007 0.03796 -0.02410 D42 D43 A41 A3 A5 1 -0.02399 -0.02383 0.01398 0.00916 0.00901 RFO step: Lambda0=3.156046961D-06 Lambda=-5.94206509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066456 RMS(Int)= 0.07546493 Iteration 2 RMS(Cart)= 0.00363691 RMS(Int)= 0.05038464 Iteration 3 RMS(Cart)= 0.00365465 RMS(Int)= 0.02611266 Iteration 4 RMS(Cart)= 0.00297995 RMS(Int)= 0.00551561 Iteration 5 RMS(Cart)= 0.00079710 RMS(Int)= 0.00460900 SLEqS3 Cycle: 60 Max:0.173194E-01 RMS: 827.764 Conv:0.522349E-02 Iteration 6 RMS(Cart)= 0.01706691 RMS(Int)= 0.00167424 New curvilinear step failed, DQL= 4.44D+00 SP=-1.33D-01. ITry= 1 IFail=1 DXMaxC= 7.47D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00062800 RMS(Int)= 0.06569879 Iteration 2 RMS(Cart)= 0.00325301 RMS(Int)= 0.04062483 Iteration 3 RMS(Cart)= 0.00291553 RMS(Int)= 0.01636860 Iteration 4 RMS(Cart)= 0.00243273 RMS(Int)= 0.00466713 SLEqS3 Cycle: 60 Max:0.147608E-01 RMS: 1427.73 Conv:0.911141E-02 Iteration 5 RMS(Cart)= 0.01609595 RMS(Int)= 0.00145558 New curvilinear step failed, DQL= 4.44D+00 SP=-6.37D-02. ITry= 2 IFail=1 DXMaxC= 6.95D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00059247 RMS(Int)= 0.05593358 Iteration 2 RMS(Cart)= 0.00295110 RMS(Int)= 0.03092094 Iteration 3 RMS(Cart)= 0.00248081 RMS(Int)= 0.00781038 Iteration 4 RMS(Cart)= 0.00142103 RMS(Int)= 0.00375149 SLEqS3 Cycle: 60 Max:0.147037E-01 RMS: 127.951 Conv:0.820780E-03 Iteration 5 RMS(Cart)= 0.01452345 RMS(Int)= 0.00140793 SLEqS3 Cycle: 15 Max:0.109664E-01 RMS: 842.530 Conv:0.540183E-02 Iteration 6 RMS(Cart)= 0.00303407 RMS(Int)= 0.00109776 SLEqS3 Cycle: 691 Max:0.262752E-02 RMS:0.408028E-03 Conv:0.951199E-04 SLEqS3 Cycle: 75 Max:0.173362E-02 RMS: 14.8381 Conv:0.951199E-04 New curvilinear step failed, DQL= 4.44D+00 SP=-1.03D-02. ITry= 3 IFail=1 DXMaxC= 7.14D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00055819 RMS(Int)= 0.04616987 Iteration 2 RMS(Cart)= 0.00266242 RMS(Int)= 0.02124415 Iteration 3 RMS(Cart)= 0.00193906 RMS(Int)= 0.00390459 Iteration 4 RMS(Cart)= 0.00067461 RMS(Int)= 0.00332105 SLEqS3 Cycle: 60 Max:0.116355E-01 RMS: 367.755 Conv:0.235846E-02 Iteration 5 RMS(Cart)= 0.01049373 RMS(Int)= 0.00136683 SLEqS3 Cycle: 15 Max:0.879324E-02 RMS: 706.692 Conv:0.453339E-02 Iteration 6 RMS(Cart)= 0.00942823 RMS(Int)= 0.00129269 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00129264 ITry= 4 IFail=0 DXMaxC= 8.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66144 0.00085 0.00000 0.00168 0.00001 2.66145 R2 2.82912 0.00046 0.00000 0.00056 0.00063 2.82975 R3 2.29919 -0.00037 0.00000 -0.00046 -0.00025 2.29894 R4 10.31058 0.00005 0.00000 0.01344 0.00004 10.31062 R5 2.66161 0.00068 0.00000 0.00177 0.00173 2.66334 R6 2.82992 0.00022 0.00000 -0.00072 -0.00059 2.82933 R7 2.29846 0.00037 0.00000 0.00035 0.00009 2.29855 R8 2.54759 0.00093 0.00000 0.00140 0.00085 2.54844 R9 2.06074 0.00004 0.00000 0.00019 0.00037 2.06111 R10 2.06064 0.00000 0.00000 -0.00005 0.00001 2.06064 R11 2.80189 -0.00101 0.00000 -0.00150 -0.00209 2.79980 R12 2.53552 0.00025 0.00000 0.00038 0.00086 2.53638 R13 2.08108 -0.00008 0.00000 -0.00036 -0.00003 2.08105 R14 2.87528 -0.00030 0.00000 -0.00016 0.00120 2.87648 R15 2.13212 -0.00175 0.00000 -0.00471 -0.00421 2.12791 R16 2.12676 -0.00003 0.00000 -0.00042 0.00017 2.12693 R17 2.80214 -0.00084 0.00000 -0.00176 -0.00089 2.80125 R18 2.12599 -0.00020 0.00000 -0.00062 0.00011 2.12610 R19 2.12770 -0.00001 0.00000 -0.00024 -0.00054 2.12716 R20 2.53676 -0.00054 0.00000 -0.00024 -0.00020 2.53656 R21 2.08037 0.00005 0.00000 0.00030 0.00052 2.08088 R22 2.73565 0.00041 0.00000 0.00058 0.00088 2.73654 R23 2.07902 -0.00012 0.00000 -0.00032 -0.00004 2.07898 R24 2.07925 -0.00017 0.00000 -0.00053 -0.00054 2.07871 A1 1.88914 0.00008 0.00000 0.00038 0.00048 1.88962 A2 2.04351 -0.00009 0.00000 0.00213 0.00175 2.04526 A3 3.14159 0.00010 0.00000 0.00178 0.00000 3.14159 A4 2.35054 0.00001 0.00000 -0.00252 -0.00224 2.34830 A5 1.25246 0.00001 0.00000 0.00123 -0.00048 1.25198 A6 1.09808 0.00000 0.00000 -0.00375 -0.00175 1.09633 A7 1.87755 -0.00024 0.00000 -0.00145 -0.00129 1.87625 A8 1.88866 0.00027 0.00000 0.00151 0.00144 1.89010 A9 2.04510 -0.00043 0.00000 -0.00483 -0.00363 2.04147 A10 2.34936 0.00017 0.00000 0.00341 0.00224 2.35160 A11 1.88473 -0.00009 0.00000 -0.00063 -0.00102 1.88371 A12 2.12517 -0.00018 0.00000 -0.00395 -0.00260 2.12257 A13 2.27326 0.00027 0.00000 0.00462 0.00364 2.27690 A14 1.88462 -0.00002 0.00000 0.00032 0.00046 1.88508 A15 2.12334 0.00000 0.00000 0.00149 0.00070 2.12404 A16 2.27521 0.00002 0.00000 -0.00180 -0.00115 2.27406 A17 2.15441 -0.00053 0.00000 -0.00128 -0.00137 2.15304 A18 2.01118 0.00020 0.00000 -0.00029 -0.00012 2.01106 A19 2.11759 0.00032 0.00000 0.00157 0.00148 2.11907 A20 2.01965 0.00058 0.00000 0.00174 0.00118 2.02083 A21 1.88721 -0.00027 0.00000 -0.00014 0.00261 1.88981 A22 1.88825 -0.00013 0.00000 0.00017 -0.00098 1.88727 A23 1.91118 -0.00048 0.00000 -0.00752 -0.00944 1.90173 A24 1.90003 -0.00012 0.00000 0.00219 0.00342 1.90345 A25 1.85008 0.00042 0.00000 0.00390 0.00355 1.85363 A26 2.02236 -0.00002 0.00000 -0.00028 0.00025 2.02261 A27 1.90193 0.00008 0.00000 -0.00110 -0.00125 1.90068 A28 1.90288 -0.00002 0.00000 0.00114 0.00149 1.90437 A29 1.89231 -0.00016 0.00000 -0.00183 -0.00146 1.89085 A30 1.87889 0.00017 0.00000 0.00271 0.00150 1.88039 A31 1.85873 -0.00004 0.00000 -0.00067 -0.00060 1.85813 A32 2.15231 -0.00004 0.00000 0.00022 -0.00037 2.15194 A33 2.01283 -0.00012 0.00000 -0.00088 -0.00037 2.01246 A34 2.11799 0.00016 0.00000 0.00067 0.00074 2.11874 A35 2.10566 0.00004 0.00000 0.00021 -0.00005 2.10561 A36 2.12768 -0.00011 0.00000 -0.00046 -0.00016 2.12752 A37 2.04984 0.00007 0.00000 0.00026 0.00022 2.05005 A38 2.10591 -0.00003 0.00000 0.00007 0.00083 2.10674 A39 2.12670 0.00003 0.00000 -0.00008 -0.00063 2.12607 A40 2.05058 0.00000 0.00000 0.00001 -0.00020 2.05038 A41 2.86270 -0.00009 0.00000 -0.00294 -0.00497 2.85772 D1 -0.01138 0.00026 0.00000 0.00762 0.00550 -0.00588 D2 3.12936 0.00024 0.00000 0.00297 0.00143 3.13079 D3 0.44121 0.00011 0.00000 0.74758 0.52153 0.96274 D4 0.00623 -0.00003 0.00000 -0.00268 -0.00215 0.00407 D5 -3.14004 0.00004 0.00000 -0.00085 -0.00102 -3.14106 D6 -3.13430 0.00000 0.00000 0.00315 0.00293 -3.13138 D7 0.00261 0.00007 0.00000 0.00498 0.00406 0.00667 D8 -3.13537 -0.00007 0.00000 -0.00350 -0.00215 -3.13752 D9 0.00155 -0.00001 0.00000 -0.00168 -0.00102 0.00053 D10 -0.35106 0.00011 0.00000 -0.78171 -0.54914 -0.90021 D11 0.10153 -0.00006 0.00000 -0.04201 -0.03311 0.06841 D12 -3.03921 0.00000 0.00000 -0.03669 -0.02904 -3.06826 D13 0.01214 -0.00038 0.00000 -0.00946 -0.00664 0.00551 D14 -3.13939 0.00008 0.00000 -0.00142 -0.00078 -3.14017 D15 -0.00839 0.00037 0.00000 0.00792 0.00538 -0.00300 D16 3.13880 0.00013 0.00000 0.00163 0.00117 3.13998 D17 -3.13756 -0.00020 0.00000 -0.00205 -0.00191 -3.13948 D18 0.00962 -0.00044 0.00000 -0.00834 -0.00612 0.00351 D19 0.00128 -0.00020 0.00000 -0.00311 -0.00192 -0.00063 D20 -3.13509 -0.00027 0.00000 -0.00516 -0.00319 -3.13827 D21 3.13664 0.00006 0.00000 0.00385 0.00276 3.13940 D22 0.00027 -0.00002 0.00000 0.00180 0.00149 0.00177 D23 -0.07862 0.00003 0.00000 0.00009 0.00086 -0.07777 D24 2.07167 -0.00040 0.00000 -0.00868 -0.00868 2.06299 D25 -2.21509 -0.00011 0.00000 -0.00411 -0.00369 -2.21878 D26 3.06670 0.00019 0.00000 0.00101 0.00155 3.06825 D27 -1.06620 -0.00024 0.00000 -0.00776 -0.00798 -1.07418 D28 0.93023 0.00005 0.00000 -0.00319 -0.00299 0.92724 D29 -0.00062 -0.00004 0.00000 0.00396 0.00195 0.00133 D30 3.14066 0.00011 0.00000 0.00523 0.00363 -3.13890 D31 3.13703 -0.00021 0.00000 0.00298 0.00121 3.13824 D32 -0.00488 -0.00005 0.00000 0.00426 0.00289 -0.00199 D33 0.11855 0.00001 0.00000 -0.00618 -0.00439 0.11416 D34 2.25754 -0.00015 0.00000 -0.00967 -0.00713 2.25041 D35 -2.00349 -0.00017 0.00000 -0.01045 -0.00771 -2.01120 D36 -2.01909 0.00033 0.00000 -0.00127 -0.00120 -2.02029 D37 0.11990 0.00017 0.00000 -0.00476 -0.00394 0.11596 D38 2.14206 0.00014 0.00000 -0.00554 -0.00452 2.13754 D39 2.24876 0.00015 0.00000 -0.00302 -0.00215 2.24660 D40 -1.89544 -0.00001 0.00000 -0.00651 -0.00489 -1.90033 D41 0.12672 -0.00003 0.00000 -0.00729 -0.00547 0.12125 D42 2.61841 -0.00009 0.00000 -0.00044 -0.00141 2.61700 D43 -1.45004 0.00013 0.00000 -0.00343 -0.00450 -1.45455 D44 0.59693 -0.00002 0.00000 -0.00253 -0.00333 0.59360 D45 -0.09254 0.00002 0.00000 0.00924 0.00593 -0.08661 D46 3.05914 0.00001 0.00000 0.00814 0.00559 3.06474 D47 -2.23661 0.00005 0.00000 0.01234 0.00855 -2.22805 D48 0.91508 0.00005 0.00000 0.01124 0.00821 0.92329 D49 2.04224 0.00010 0.00000 0.01265 0.00922 2.05146 D50 -1.08925 0.00009 0.00000 0.01155 0.00888 -1.08037 D51 0.01380 0.00001 0.00000 -0.00551 -0.00330 0.01051 D52 -3.13344 0.00002 0.00000 -0.00329 -0.00177 -3.13521 D53 -3.13847 0.00001 0.00000 -0.00434 -0.00294 -3.14142 D54 -0.00253 0.00002 0.00000 -0.00213 -0.00141 -0.00395 D55 0.03705 0.00001 0.00000 -0.00138 -0.00082 0.03623 D56 -3.10424 -0.00013 0.00000 -0.00260 -0.00243 -3.10666 D57 -3.09913 0.00000 0.00000 -0.00349 -0.00228 -3.10141 D58 0.04276 -0.00015 0.00000 -0.00471 -0.00389 0.03887 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.083995 0.001800 NO RMS Displacement 0.020615 0.001200 NO Predicted change in Energy= 9.958908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.626069 -1.727416 0.301579 2 8 0 -5.858440 -2.408109 0.263585 3 6 0 -6.561244 -1.949450 -0.868687 4 6 0 -5.711626 -0.935895 -1.570480 5 6 0 -4.563027 -0.804685 -0.876098 6 1 0 -6.048654 -0.439457 -2.481291 7 1 0 -3.696676 -0.168472 -1.059783 8 8 0 -7.661126 -2.429454 -1.067018 9 8 0 -3.877379 -1.984504 1.225351 10 6 0 1.698049 1.910148 1.500709 11 6 0 1.008171 1.601715 0.226328 12 6 0 1.873373 0.981655 -0.861764 13 6 0 3.256193 0.624962 -0.464324 14 6 0 3.773767 0.911593 0.740544 15 6 0 2.979157 1.591095 1.742493 16 1 0 1.365552 0.054600 -1.247113 17 1 0 0.148220 0.909636 0.448769 18 1 0 0.552264 2.553661 -0.164502 19 1 0 1.082251 2.424033 2.255333 20 1 0 3.849138 0.108592 -1.235247 21 1 0 4.805738 0.641084 1.009222 22 1 0 3.465634 1.830289 2.699643 23 1 0 1.939269 1.693966 -1.730871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408377 0.000000 3 C 2.272383 1.409376 0.000000 4 C 2.304245 2.356430 1.497217 0.000000 5 C 1.497441 2.355407 2.302914 1.348578 0.000000 6 H 3.380377 3.383211 2.267889 1.090695 2.217459 7 H 2.268785 3.382381 3.378484 2.215800 1.090445 8 O 3.402571 2.240678 1.216339 2.506940 3.503505 9 O 1.216547 2.242552 3.404314 3.504385 2.505628 10 C 7.393528 8.790810 9.419472 8.510901 7.226382 11 C 6.544726 7.951756 8.432430 7.404300 6.168010 12 C 7.136889 8.516915 8.929400 7.855666 6.679705 13 C 8.261376 9.633582 10.157419 9.169603 7.959500 14 C 8.815571 10.199379 10.843784 9.936132 8.663791 15 C 8.421888 9.812437 10.505854 9.638006 8.335545 16 H 6.439996 7.780309 8.184957 7.153467 6.002006 17 H 5.456147 6.864524 7.411273 6.466927 5.185558 18 H 6.734982 8.117854 8.448425 7.306852 6.160443 19 H 7.323701 8.688489 9.343975 8.490154 7.218008 20 H 8.806923 10.139889 10.618190 9.623488 8.469213 21 H 9.750360 11.116575 11.808712 10.943338 9.665321 22 H 9.158801 10.527903 11.294144 10.493227 9.175424 23 H 7.677263 9.033778 9.288518 8.091853 7.018101 6 7 8 9 10 6 H 0.000000 7 H 2.761506 0.000000 8 O 2.925803 4.563876 0.000000 9 O 4.565172 2.924460 4.446311 0.000000 10 C 9.021550 6.322961 10.631065 6.806580 0.000000 11 C 7.829199 5.188760 9.647787 6.142281 1.481590 12 C 8.209807 5.690997 10.128400 6.798919 2.544428 13 C 9.580256 7.023282 11.352557 7.781527 2.817955 14 C 10.425234 7.759848 12.049343 8.195270 2.425606 15 C 10.171767 7.450877 11.716390 7.750124 1.342197 16 H 7.532446 5.070602 9.363967 6.144864 3.332288 17 H 6.986168 4.268638 8.627457 5.018423 2.123575 18 H 7.609099 5.124942 9.649133 6.492178 2.121287 19 H 9.026903 6.367827 10.537599 6.715206 1.101246 20 H 9.990959 7.552937 11.787967 8.374644 3.918959 21 H 11.452906 8.787901 13.006217 9.073971 3.392611 22 H 11.068671 8.332287 12.495517 8.405119 2.137329 23 H 8.301899 5.973517 10.469522 7.490246 3.247773 11 12 13 14 15 11 C 0.000000 12 C 1.522167 0.000000 13 C 2.546497 1.482355 0.000000 14 C 2.896412 2.486724 1.342292 0.000000 15 C 2.486695 2.894189 2.424913 1.448112 0.000000 16 H 2.166176 1.125081 2.124286 3.238011 3.728577 17 H 1.126042 2.167680 3.251811 3.637269 3.186269 18 H 1.125522 2.168572 3.334816 3.727408 3.233105 19 H 2.190561 3.524574 3.919083 3.438941 2.134254 20 H 3.526572 2.192116 1.101156 2.134067 3.438258 21 H 3.994652 3.495045 2.138385 1.100149 2.185544 22 H 3.494089 3.992379 3.392251 2.185639 1.100004 23 H 2.169351 1.125645 2.116884 3.175749 3.627149 16 17 18 19 20 16 H 0.000000 17 H 2.255882 0.000000 18 H 2.842322 1.800604 0.000000 19 H 4.238113 2.535643 2.480583 0.000000 20 H 2.484201 4.144198 4.241961 5.020067 0.000000 21 H 4.155706 4.698798 4.809118 4.312314 2.497253 22 H 4.810437 4.113304 4.149014 2.496088 4.312155 23 H 1.802968 2.928116 2.261940 4.142137 2.531137 21 22 23 21 H 0.000000 22 H 2.463252 0.000000 23 H 4.102842 4.688052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.038178 -0.705705 -0.222276 2 8 0 -4.423573 -0.871178 -0.414172 3 6 0 -5.056457 0.308200 0.027264 4 6 0 -4.001961 1.254732 0.510766 5 6 0 -2.804256 0.653019 0.362086 6 1 0 -4.254745 2.241255 0.901264 7 1 0 -1.801477 1.010020 0.598845 8 8 0 -6.268920 0.349578 -0.060496 9 8 0 -2.318544 -1.634483 -0.537687 10 6 0 4.236338 -0.800477 1.095558 11 6 0 3.340106 0.342561 0.803429 12 6 0 3.812918 1.292638 -0.287807 13 6 0 5.030301 0.877391 -1.024642 14 6 0 5.750163 -0.209579 -0.705203 15 6 0 5.353378 -1.059588 0.398009 16 1 0 2.980934 1.436535 -1.031382 17 1 0 2.328936 -0.064651 0.521145 18 1 0 3.190298 0.922644 1.756247 19 1 0 3.922020 -1.440846 1.934530 20 1 0 5.320544 1.532177 -1.861039 21 1 0 6.653979 -0.493289 -1.264623 22 1 0 5.999473 -1.917579 0.635542 23 1 0 4.014227 2.303251 0.165198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1580345 0.1422072 0.1386224 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.5796607652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006260 -0.000009 -0.000167 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936723441097E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9979 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 0.000480719 0.000576296 0.000162454 2 8 -0.000208622 -0.000049929 0.000346071 3 6 0.000116615 -0.000646528 -0.000337205 4 6 -0.000276931 0.000149298 0.000063366 5 6 0.000126668 0.000425152 -0.000195966 6 1 0.000138336 -0.000061521 0.000092136 7 1 0.000091857 -0.000136955 0.000001309 8 8 -0.000414320 0.000062733 -0.000065328 9 8 -0.000103885 -0.000322833 -0.000084717 10 6 0.000026526 0.000206500 0.000048929 11 6 -0.000099943 -0.000249625 -0.000689722 12 6 0.000211831 0.000301620 0.000127686 13 6 -0.000201922 -0.000005831 0.000354155 14 6 -0.000299006 -0.000178037 -0.000189480 15 6 -0.000268840 -0.000012201 -0.000015854 16 1 0.000109488 0.000082485 -0.000002192 17 1 0.000490441 0.000062547 0.000663158 18 1 0.000249844 -0.000193428 -0.000255108 19 1 0.000089984 -0.000183463 0.000047592 20 1 -0.000110375 0.000072046 0.000049175 21 1 -0.000081090 0.000106629 -0.000091718 22 1 0.000033085 -0.000074575 0.000025706 23 1 -0.000100458 0.000069623 -0.000054447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689722 RMS 0.000244496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584894 RMS 0.000166699 Search for a saddle point. Step number 114 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00001 0.00068 0.00326 0.00687 0.00959 Eigenvalues --- 0.01329 0.01530 0.02212 0.02480 0.02739 Eigenvalues --- 0.03120 0.03530 0.03780 0.04026 0.04216 Eigenvalues --- 0.05360 0.06081 0.06776 0.07275 0.07982 Eigenvalues --- 0.09612 0.09767 0.10563 0.11499 0.11640 Eigenvalues --- 0.12395 0.13046 0.13068 0.15215 0.15566 Eigenvalues --- 0.16527 0.18430 0.21438 0.21971 0.23351 Eigenvalues --- 0.29077 0.30065 0.31916 0.32759 0.33895 Eigenvalues --- 0.34719 0.35481 0.35713 0.36106 0.36574 Eigenvalues --- 0.37002 0.37394 0.38519 0.41884 0.43972 Eigenvalues --- 0.44782 0.47052 0.51078 0.53714 0.61506 Eigenvalues --- 0.74114 0.76006 0.78845 0.90276 1.18684 Eigenvalues --- 1.35100 3.57280 4.67114 Eigenvectors required to have negative eigenvalues: D10 D3 D42 D44 D43 1 0.71903 -0.68185 -0.06456 -0.06428 -0.06424 R4 D12 D11 A41 A3 1 0.04428 0.03889 0.03582 0.01304 0.00738 RFO step: Lambda0=7.401847539D-07 Lambda=-1.22452382D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064992 RMS(Int)= 0.02619542 Iteration 2 RMS(Cart)= 0.00048995 RMS(Int)= 0.02287169 Iteration 3 RMS(Cart)= 0.00026361 RMS(Int)= 0.02137198 Iteration 4 RMS(Cart)= 0.00073153 RMS(Int)= 0.02013233 Iteration 5 RMS(Cart)= 0.00161844 RMS(Int)= 0.01906780 Iteration 6 RMS(Cart)= 0.00031681 RMS(Int)= 0.01814985 Iteration 7 RMS(Cart)= 0.00013639 RMS(Int)= 0.01731310 Iteration 8 RMS(Cart)= 0.00007585 RMS(Int)= 0.01656956 Iteration 9 RMS(Cart)= 0.00008879 RMS(Int)= 0.01587603 Iteration 10 RMS(Cart)= 0.00009513 RMS(Int)= 0.01519721 Iteration 11 RMS(Cart)= 0.00010455 RMS(Int)= 0.01450408 Iteration 12 RMS(Cart)= 0.00014168 RMS(Int)= 0.01361281 Iteration 13 RMS(Cart)= 0.00031261 RMS(Int)= 0.01160901 Iteration 14 RMS(Cart)= 0.00059645 RMS(Int)= 0.00728091 Iteration 15 RMS(Cart)= 0.00052170 RMS(Int)= 0.00482295 Iteration 16 RMS(Cart)= 0.00877833 RMS(Int)= 0.00320350 SLEqS3 Cycle: 691 Max:0.368636E-02 RMS:0.660130E-03 Conv:0.301250E-02 SLEqS3 Cycle: 104 Max:0.518841E-02 RMS:0.126293E-02 Conv:0.301250E-02 Iteration 17 RMS(Cart)= 0.00811557 RMS(Int)= 0.00137462 Iteration 18 RMS(Cart)= 0.00796595 RMS(Int)= 0.00014947 Iteration 19 RMS(Cart)= 0.00003070 RMS(Int)= 0.00005374 SLEqS3 Cycle: 691 Max:0.170666E-08 RMS:0.364265E-09 Conv:0.441188E-11 Iteration 20 RMS(Cart)= 0.00000035 RMS(Int)= 0.00005374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66145 0.00046 0.00000 0.00070 0.00066 2.66210 R2 2.82975 0.00015 0.00000 0.00054 0.00048 2.83024 R3 2.29894 -0.00006 0.00000 -0.00007 -0.00007 2.29887 R4 10.31062 0.00005 0.00000 -0.02838 -0.02838 10.28224 R5 2.66334 0.00022 0.00000 -0.00003 0.00000 2.66333 R6 2.82933 0.00025 0.00000 0.00018 0.00024 2.82957 R7 2.29855 0.00036 0.00000 0.00019 0.00019 2.29874 R8 2.54844 0.00025 0.00000 0.00024 0.00025 2.54870 R9 2.06111 -0.00015 0.00000 -0.00041 -0.00041 2.06070 R10 2.06064 -0.00001 0.00000 0.00003 0.00003 2.06067 R11 2.79980 -0.00002 0.00000 0.00050 0.00050 2.80030 R12 2.53638 -0.00036 0.00000 -0.00013 -0.00013 2.53625 R13 2.08105 -0.00010 0.00000 -0.00029 -0.00029 2.08077 R14 2.87648 -0.00046 0.00000 -0.00119 -0.00119 2.87528 R15 2.12791 -0.00025 0.00000 0.00046 0.00046 2.12837 R16 2.12693 -0.00018 0.00000 -0.00044 -0.00044 2.12649 R17 2.80125 -0.00045 0.00000 -0.00095 -0.00095 2.80029 R18 2.12610 -0.00012 0.00000 0.00003 0.00003 2.12612 R19 2.12716 0.00008 0.00000 0.00039 0.00039 2.12755 R20 2.53656 -0.00038 0.00000 -0.00050 -0.00050 2.53607 R21 2.08088 -0.00013 0.00000 -0.00028 -0.00028 2.08060 R22 2.73654 -0.00013 0.00000 0.00011 0.00011 2.73665 R23 2.07898 -0.00012 0.00000 -0.00021 -0.00021 2.07877 R24 2.07871 0.00002 0.00000 0.00002 0.00002 2.07873 A1 1.88962 -0.00002 0.00000 -0.00055 -0.00039 1.88923 A2 2.04526 -0.00020 0.00000 -0.00185 -0.00206 2.04319 A3 3.14159 0.00010 0.00000 -0.00239 -0.00233 3.13926 A4 2.34830 0.00023 0.00000 0.00239 0.00245 2.35075 A5 1.25198 0.00008 0.00000 -0.00081 -0.00048 1.25150 A6 1.09633 0.00015 0.00000 0.00320 0.00292 1.09926 A7 1.87625 0.00010 0.00000 0.00064 0.00053 1.87679 A8 1.89010 -0.00020 0.00000 -0.00049 -0.00046 1.88964 A9 2.04147 0.00025 0.00000 0.00070 0.00068 2.04216 A10 2.35160 -0.00005 0.00000 -0.00020 -0.00021 2.35139 A11 1.88371 0.00024 0.00000 0.00045 0.00047 1.88418 A12 2.12257 -0.00003 0.00000 0.00028 0.00027 2.12284 A13 2.27690 -0.00020 0.00000 -0.00073 -0.00074 2.27616 A14 1.88508 -0.00011 0.00000 -0.00005 -0.00014 1.88494 A15 2.12404 -0.00004 0.00000 -0.00006 -0.00002 2.12402 A16 2.27406 0.00015 0.00000 0.00011 0.00016 2.27422 A17 2.15304 -0.00015 0.00000 -0.00028 -0.00028 2.15276 A18 2.01106 0.00018 0.00000 0.00079 0.00079 2.01186 A19 2.11907 -0.00002 0.00000 -0.00052 -0.00052 2.11856 A20 2.02083 0.00024 0.00000 -0.00005 -0.00005 2.02077 A21 1.88981 -0.00058 0.00000 -0.00224 -0.00223 1.88758 A22 1.88727 0.00017 0.00000 0.00124 0.00124 1.88851 A23 1.90173 0.00035 0.00000 0.00258 0.00258 1.90432 A24 1.90345 -0.00037 0.00000 -0.00152 -0.00152 1.90193 A25 1.85363 0.00020 0.00000 -0.00003 -0.00003 1.85360 A26 2.02261 -0.00018 0.00000 0.00032 0.00032 2.02293 A27 1.90068 0.00015 0.00000 0.00093 0.00093 1.90162 A28 1.90437 -0.00006 0.00000 -0.00073 -0.00073 1.90364 A29 1.89085 -0.00011 0.00000 -0.00098 -0.00098 1.88987 A30 1.88039 0.00025 0.00000 0.00074 0.00074 1.88113 A31 1.85813 -0.00004 0.00000 -0.00035 -0.00035 1.85778 A32 2.15194 0.00010 0.00000 -0.00029 -0.00029 2.15165 A33 2.01246 -0.00011 0.00000 -0.00084 -0.00084 2.01163 A34 2.11874 0.00001 0.00000 0.00114 0.00114 2.11988 A35 2.10561 0.00013 0.00000 0.00039 0.00039 2.10600 A36 2.12752 -0.00009 0.00000 -0.00034 -0.00034 2.12717 A37 2.05005 -0.00003 0.00000 -0.00005 -0.00005 2.05000 A38 2.10674 -0.00013 0.00000 -0.00042 -0.00042 2.10631 A39 2.12607 0.00012 0.00000 0.00065 0.00065 2.12673 A40 2.05038 0.00001 0.00000 -0.00023 -0.00023 2.05014 A41 2.85772 -0.00009 0.00000 -0.00335 -0.00335 2.85438 D1 -0.00588 0.00007 0.00000 0.00265 0.00270 -0.00318 D2 3.13079 0.00019 0.00000 0.00182 0.00182 3.13261 D3 0.96274 0.00006 0.00000 0.22154 0.22155 1.18429 D4 0.00407 0.00002 0.00000 -0.00192 -0.00198 0.00210 D5 -3.14106 0.00008 0.00000 -0.00087 -0.00094 3.14118 D6 -3.13138 -0.00013 0.00000 -0.00086 -0.00085 -3.13222 D7 0.00667 -0.00007 0.00000 0.00018 0.00019 0.00686 D8 -3.13752 -0.00006 0.00000 0.00017 0.00030 -3.13722 D9 0.00053 -0.00001 0.00000 0.00122 0.00134 0.00187 D10 -0.90021 0.00006 0.00000 -0.23206 -0.23204 -1.13225 D11 0.06841 0.00002 0.00000 -0.01251 -0.01248 0.05594 D12 -3.06826 -0.00004 0.00000 -0.01336 -0.01341 -3.08167 D13 0.00551 -0.00012 0.00000 -0.00241 -0.00244 0.00307 D14 -3.14017 0.00005 0.00000 0.00051 0.00050 -3.13967 D15 -0.00300 0.00014 0.00000 0.00123 0.00122 -0.00179 D16 3.13998 0.00004 0.00000 0.00311 0.00313 -3.14008 D17 -3.13948 -0.00008 0.00000 -0.00244 -0.00246 3.14125 D18 0.00351 -0.00018 0.00000 -0.00056 -0.00055 0.00296 D19 -0.00063 -0.00010 0.00000 0.00040 0.00045 -0.00018 D20 -3.13827 -0.00016 0.00000 -0.00076 -0.00071 -3.13898 D21 3.13940 0.00001 0.00000 -0.00170 -0.00169 3.13772 D22 0.00177 -0.00005 0.00000 -0.00286 -0.00285 -0.00108 D23 -0.07777 -0.00013 0.00000 -0.00264 -0.00264 -0.08041 D24 2.06299 0.00004 0.00000 -0.00104 -0.00104 2.06195 D25 -2.21878 0.00006 0.00000 -0.00158 -0.00158 -2.22036 D26 3.06825 -0.00003 0.00000 -0.00164 -0.00164 3.06661 D27 -1.07418 0.00014 0.00000 -0.00003 -0.00003 -1.07421 D28 0.92724 0.00016 0.00000 -0.00058 -0.00058 0.92666 D29 0.00133 0.00011 0.00000 0.00055 0.00055 0.00189 D30 -3.13890 0.00009 0.00000 0.00056 0.00056 -3.13833 D31 3.13824 0.00001 0.00000 -0.00051 -0.00051 3.13773 D32 -0.00199 -0.00002 0.00000 -0.00050 -0.00050 -0.00249 D33 0.11416 0.00004 0.00000 0.00349 0.00349 0.11765 D34 2.25041 -0.00011 0.00000 0.00316 0.00316 2.25358 D35 -2.01120 -0.00011 0.00000 0.00286 0.00286 -2.00834 D36 -2.02029 0.00037 0.00000 0.00443 0.00443 -2.01585 D37 0.11596 0.00021 0.00000 0.00411 0.00411 0.12007 D38 2.13754 0.00021 0.00000 0.00381 0.00381 2.14135 D39 2.24660 0.00014 0.00000 0.00388 0.00388 2.25049 D40 -1.90033 -0.00001 0.00000 0.00356 0.00356 -1.89677 D41 0.12125 -0.00001 0.00000 0.00326 0.00326 0.12450 D42 2.61700 -0.00004 0.00000 0.04361 0.04361 2.66061 D43 -1.45455 0.00010 0.00000 0.04377 0.04376 -1.41078 D44 0.59360 -0.00004 0.00000 0.04328 0.04328 0.63687 D45 -0.08661 0.00005 0.00000 -0.00257 -0.00257 -0.08918 D46 3.06474 0.00001 0.00000 -0.00342 -0.00342 3.06132 D47 -2.22805 0.00006 0.00000 -0.00325 -0.00325 -2.23130 D48 0.92329 0.00003 0.00000 -0.00410 -0.00410 0.91919 D49 2.05146 0.00003 0.00000 -0.00273 -0.00273 2.04874 D50 -1.08037 0.00000 0.00000 -0.00358 -0.00358 -1.08395 D51 0.01051 -0.00005 0.00000 0.00043 0.00043 0.01094 D52 -3.13521 0.00001 0.00000 -0.00004 -0.00004 -3.13525 D53 -3.14142 -0.00002 0.00000 0.00132 0.00132 -3.14010 D54 -0.00395 0.00004 0.00000 0.00085 0.00085 -0.00310 D55 0.03623 -0.00003 0.00000 0.00067 0.00067 0.03691 D56 -3.10666 0.00000 0.00000 0.00066 0.00066 -3.10600 D57 -3.10141 -0.00008 0.00000 0.00112 0.00112 -3.10029 D58 0.03887 -0.00005 0.00000 0.00111 0.00111 0.03999 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.076112 0.001800 NO RMS Displacement 0.023822 0.001200 NO Predicted change in Energy=-5.624700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.622301 -1.708026 0.314947 2 8 0 -5.856065 -2.386825 0.275413 3 6 0 -6.543294 -1.951794 -0.875589 4 6 0 -5.683413 -0.952968 -1.586214 5 6 0 -4.543560 -0.808454 -0.879903 6 1 0 -6.008377 -0.473096 -2.509935 7 1 0 -3.674094 -0.177007 -1.065391 8 8 0 -7.641994 -2.433109 -1.077887 9 8 0 -3.887390 -1.949683 1.253780 10 6 0 1.702863 1.911068 1.508710 11 6 0 0.999691 1.611059 0.239284 12 6 0 1.851098 0.989670 -0.858009 13 6 0 3.233313 0.619020 -0.473325 14 6 0 3.763122 0.897280 0.727890 15 6 0 2.983183 1.580679 1.738761 16 1 0 1.333434 0.068695 -1.244877 17 1 0 0.136958 0.924716 0.469819 18 1 0 0.546684 2.566401 -0.145920 19 1 0 1.098183 2.427520 2.270319 20 1 0 3.813883 0.098853 -1.250875 21 1 0 4.794608 0.616321 0.987072 22 1 0 3.480333 1.812875 2.692156 23 1 0 1.915673 1.706394 -1.723847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408724 0.000000 3 C 2.273106 1.409376 0.000000 4 C 2.304449 2.356143 1.497343 0.000000 5 C 1.497697 2.355564 2.303515 1.348712 0.000000 6 H 3.380268 3.382856 2.267988 1.090476 2.217015 7 H 2.269019 3.382610 3.379083 2.216018 1.090460 8 O 3.403568 2.241228 1.216441 2.507041 3.504140 9 O 1.216511 2.241422 3.404121 3.504954 2.507103 10 C 7.384485 8.782386 9.413060 8.505195 7.219354 11 C 6.529077 7.936358 8.416264 7.387189 6.150956 12 C 7.110435 8.490332 8.894849 7.814921 6.642694 13 C 8.230869 9.602735 10.116964 9.122373 7.917244 14 C 8.790532 10.174421 10.812519 9.900279 8.631077 15 C 8.407510 9.798714 10.491281 9.622096 8.319689 16 H 6.407852 7.747887 8.140122 7.099045 5.953289 17 H 5.441127 6.849849 7.396635 6.452108 5.170385 18 H 6.723208 8.105995 8.438856 7.298939 6.151338 19 H 7.324627 8.690175 9.352396 8.502387 7.226665 20 H 8.768455 10.100299 10.564900 9.561246 8.414730 21 H 9.722783 11.088831 11.773391 10.902908 9.628965 22 H 9.148800 10.518861 11.286037 10.484683 9.165906 23 H 7.652454 9.008407 9.255054 8.052159 6.982722 6 7 8 9 10 6 H 0.000000 7 H 2.761023 0.000000 8 O 2.925939 4.564469 0.000000 9 O 4.565571 2.926846 4.446056 0.000000 10 C 9.016483 6.316464 10.624910 6.798627 0.000000 11 C 7.811205 5.171424 9.631664 6.131204 1.481857 12 C 8.163326 5.650832 10.093689 6.784519 2.544073 13 C 9.526245 6.978287 11.311644 7.764377 2.817824 14 C 10.384778 7.725421 12.017861 8.179981 2.425307 15 C 10.154682 7.434519 11.702068 7.739732 1.342125 16 H 7.469678 5.016764 9.319078 6.129775 3.333626 17 H 6.971223 4.253797 8.612925 5.007210 2.122320 18 H 7.602363 5.117292 9.639404 6.481913 2.122266 19 H 9.042543 6.378491 10.546416 6.711870 1.101094 20 H 9.919130 7.495352 11.733622 8.353407 3.918652 21 H 11.407032 8.749908 12.970434 9.057185 3.392251 22 H 11.059974 8.322536 12.487904 8.396971 2.137658 23 H 8.255828 5.935172 10.435601 7.477213 3.246014 11 12 13 14 15 11 C 0.000000 12 C 1.521535 0.000000 13 C 2.545785 1.481850 0.000000 14 C 2.895646 2.485848 1.342029 0.000000 15 C 2.486684 2.893807 2.425011 1.448171 0.000000 16 H 2.166335 1.125095 2.123133 3.237553 3.729593 17 H 1.126286 2.169244 3.251213 3.635439 3.184572 18 H 1.125289 2.166714 3.334286 3.727597 3.234223 19 H 2.191213 3.524306 3.918806 3.438404 2.133757 20 H 3.525197 2.190986 1.101008 2.134378 3.438574 21 H 3.993756 3.493989 2.137852 1.100035 2.185471 22 H 3.494409 3.991959 3.392135 2.185549 1.100015 23 H 2.168408 1.125851 2.117159 3.174704 3.625608 16 17 18 19 20 16 H 0.000000 17 H 2.259316 0.000000 18 H 2.839932 1.800594 0.000000 19 H 4.239812 2.534595 2.482267 0.000000 20 H 2.480640 4.142778 4.240791 5.019614 0.000000 21 H 4.154662 4.696420 4.809505 4.311696 2.497599 22 H 4.811608 4.111661 4.150755 2.496071 4.312379 23 H 1.802908 2.930361 2.259114 4.140251 2.532013 21 22 23 21 H 0.000000 22 H 2.463001 0.000000 23 H 4.101903 4.686211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.029059 -0.710835 -0.217419 2 8 0 -4.415294 -0.871549 -0.409848 3 6 0 -5.044079 0.313564 0.021982 4 6 0 -3.986193 1.257729 0.503091 5 6 0 -2.790604 0.649968 0.360898 6 1 0 -4.235041 2.246717 0.889245 7 1 0 -1.786791 1.003977 0.597835 8 8 0 -6.256384 0.359693 -0.067012 9 8 0 -2.315094 -1.645664 -0.527657 10 6 0 4.240012 -0.824895 1.078038 11 6 0 3.334282 0.319164 0.819812 12 6 0 3.792009 1.296671 -0.252585 13 6 0 5.002552 0.904450 -1.011946 14 6 0 5.731080 -0.185405 -0.724705 15 6 0 5.351001 -1.062188 0.363409 16 1 0 2.952426 1.455741 -0.984457 17 1 0 2.323453 -0.090165 0.538394 18 1 0 3.189068 0.877586 1.785914 19 1 0 3.938248 -1.485912 1.905325 20 1 0 5.278688 1.579159 -1.837012 21 1 0 6.629739 -0.451801 -1.300485 22 1 0 6.004647 -1.921355 0.574627 23 1 0 3.993731 2.296863 0.223298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1499174 0.1429760 0.1392304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.7605923374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006194 -0.000258 -0.000172 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936796702031E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9979 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 -0.000011852 0.000559604 0.000057902 2 8 -0.000264992 -0.000135642 0.000059505 3 6 0.000113866 -0.000354695 -0.000070744 4 6 -0.000113661 0.000135415 0.000272415 5 6 0.000080927 0.000054099 -0.000048119 6 1 0.000087775 -0.000057274 -0.000075602 7 1 0.000044668 -0.000117687 0.000026472 8 8 -0.000102666 0.000052929 -0.000043156 9 8 0.000116320 -0.000141389 -0.000196472 10 6 0.000002544 0.000243464 -0.000079587 11 6 -0.000330528 -0.000159519 -0.000101978 12 6 -0.000078403 0.000165411 -0.000317294 13 6 -0.000119925 -0.000092103 0.000206938 14 6 -0.000066515 -0.000161594 0.000107942 15 6 -0.000124618 -0.000049568 -0.000114106 16 1 -0.000024876 0.000099204 0.000011827 17 1 0.000626278 0.000028513 0.000407790 18 1 0.000140228 -0.000017227 -0.000138735 19 1 -0.000027661 -0.000122855 0.000044028 20 1 0.000069630 0.000054849 0.000028994 21 1 0.000016602 0.000094474 -0.000040663 22 1 -0.000013243 -0.000067745 0.000020605 23 1 -0.000019900 -0.000010661 -0.000017962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626278 RMS 0.000167102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382930 RMS 0.000102010 Search for a saddle point. Step number 115 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00001 0.00066 0.00421 0.00683 0.00957 Eigenvalues --- 0.01323 0.01502 0.02214 0.02461 0.02788 Eigenvalues --- 0.03139 0.03531 0.03790 0.04028 0.04215 Eigenvalues --- 0.05339 0.06096 0.06781 0.07314 0.07988 Eigenvalues --- 0.09609 0.09688 0.10570 0.11493 0.11645 Eigenvalues --- 0.12373 0.13049 0.13336 0.15163 0.15571 Eigenvalues --- 0.16444 0.18424 0.21427 0.21939 0.23024 Eigenvalues --- 0.28987 0.30065 0.31902 0.32751 0.33883 Eigenvalues --- 0.34699 0.35459 0.35703 0.36094 0.36575 Eigenvalues --- 0.37001 0.37394 0.38533 0.41805 0.43955 Eigenvalues --- 0.44787 0.47035 0.51097 0.53713 0.62109 Eigenvalues --- 0.74423 0.76007 0.78845 0.90424 1.18680 Eigenvalues --- 1.34807 3.56426 4.71276 Eigenvectors required to have negative eigenvalues: D10 D3 D42 D44 D43 1 -0.70417 0.67698 0.11008 0.10900 0.10898 R4 D11 D12 D36 D38 1 -0.06117 -0.02492 -0.02417 0.01925 0.01903 RFO step: Lambda0=1.061666678D-05 Lambda=-6.92913803D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01878681 RMS(Int)= 0.03814163 Iteration 2 RMS(Cart)= 0.01120940 RMS(Int)= 0.01245306 Iteration 3 RMS(Cart)= 0.00095584 RMS(Int)= 0.00236760 Iteration 4 RMS(Cart)= 0.00002587 RMS(Int)= 0.00002713 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00002446 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66210 0.00033 0.00000 -0.00003 -0.00005 2.66205 R2 2.83024 -0.00017 0.00000 -0.00003 -0.00006 2.83018 R3 2.29887 -0.00005 0.00000 0.00002 0.00002 2.29889 R4 10.28224 0.00005 0.00000 0.03356 0.03356 10.31580 R5 2.66333 -0.00003 0.00000 0.00013 0.00014 2.66348 R6 2.82957 0.00009 0.00000 -0.00006 -0.00004 2.82953 R7 2.29874 0.00008 0.00000 0.00001 0.00001 2.29875 R8 2.54870 -0.00001 0.00000 0.00012 0.00012 2.54882 R9 2.06070 0.00001 0.00000 0.00000 0.00000 2.06070 R10 2.06067 -0.00004 0.00000 0.00002 0.00002 2.06069 R11 2.80030 -0.00015 0.00000 -0.00002 -0.00002 2.80029 R12 2.53625 -0.00018 0.00000 0.00002 0.00002 2.53627 R13 2.08077 -0.00001 0.00000 0.00002 0.00002 2.08078 R14 2.87528 -0.00006 0.00000 -0.00024 -0.00024 2.87504 R15 2.12837 -0.00038 0.00000 -0.00037 -0.00037 2.12800 R16 2.12649 -0.00002 0.00000 0.00013 0.00013 2.12662 R17 2.80029 0.00006 0.00000 -0.00007 -0.00007 2.80022 R18 2.12612 -0.00007 0.00000 -0.00020 -0.00020 2.12592 R19 2.12755 0.00001 0.00000 0.00005 0.00005 2.12760 R20 2.53607 -0.00002 0.00000 0.00006 0.00006 2.53613 R21 2.08060 -0.00001 0.00000 0.00003 0.00003 2.08063 R22 2.73665 -0.00011 0.00000 -0.00006 -0.00005 2.73659 R23 2.07877 -0.00002 0.00000 0.00000 0.00000 2.07877 R24 2.07873 0.00000 0.00000 0.00000 0.00000 2.07873 A1 1.88923 0.00006 0.00000 0.00013 0.00020 1.88942 A2 2.04319 0.00002 0.00000 -0.00010 -0.00019 2.04300 A3 3.13926 0.00009 0.00000 0.00053 0.00038 3.13965 A4 2.35075 -0.00007 0.00000 -0.00003 -0.00001 2.35074 A5 1.25150 -0.00002 0.00000 -0.00090 -0.00076 1.25073 A6 1.09926 -0.00005 0.00000 0.00088 0.00076 1.10002 A7 1.87679 -0.00006 0.00000 -0.00015 -0.00020 1.87659 A8 1.88964 -0.00006 0.00000 0.00012 0.00013 1.88977 A9 2.04216 0.00012 0.00000 -0.00084 -0.00084 2.04131 A10 2.35139 -0.00005 0.00000 0.00072 0.00071 2.35210 A11 1.88418 0.00012 0.00000 -0.00006 -0.00005 1.88413 A12 2.12284 -0.00001 0.00000 -0.00017 -0.00017 2.12267 A13 2.27616 -0.00011 0.00000 0.00022 0.00022 2.27638 A14 1.88494 -0.00005 0.00000 -0.00003 -0.00007 1.88487 A15 2.12402 -0.00006 0.00000 0.00021 0.00022 2.12424 A16 2.27422 0.00011 0.00000 -0.00017 -0.00015 2.27407 A17 2.15276 -0.00007 0.00000 0.00027 0.00027 2.15303 A18 2.01186 0.00004 0.00000 -0.00015 -0.00015 2.01171 A19 2.11856 0.00003 0.00000 -0.00011 -0.00011 2.11845 A20 2.02077 0.00024 0.00000 0.00002 0.00001 2.02079 A21 1.88758 -0.00038 0.00000 0.00038 0.00038 1.88796 A22 1.88851 0.00003 0.00000 -0.00032 -0.00032 1.88818 A23 1.90432 0.00012 0.00000 0.00030 0.00030 1.90462 A24 1.90193 -0.00021 0.00000 0.00012 0.00012 1.90205 A25 1.85360 0.00020 0.00000 -0.00055 -0.00055 1.85305 A26 2.02293 -0.00027 0.00000 0.00040 0.00039 2.02332 A27 1.90162 0.00007 0.00000 0.00038 0.00038 1.90199 A28 1.90364 0.00004 0.00000 -0.00058 -0.00058 1.90305 A29 1.88987 0.00005 0.00000 -0.00027 -0.00027 1.88960 A30 1.88113 0.00018 0.00000 0.00000 0.00001 1.88114 A31 1.85778 -0.00005 0.00000 0.00005 0.00005 1.85783 A32 2.15165 0.00008 0.00000 0.00010 0.00009 2.15174 A33 2.01163 0.00003 0.00000 -0.00024 -0.00024 2.01139 A34 2.11988 -0.00011 0.00000 0.00016 0.00016 2.12003 A35 2.10600 0.00002 0.00000 -0.00007 -0.00007 2.10594 A36 2.12717 -0.00001 0.00000 0.00007 0.00007 2.12724 A37 2.05000 -0.00001 0.00000 -0.00001 0.00000 2.04999 A38 2.10631 0.00000 0.00000 -0.00002 -0.00002 2.10630 A39 2.12673 0.00001 0.00000 0.00004 0.00004 2.12677 A40 2.05014 -0.00001 0.00000 -0.00002 -0.00002 2.05012 A41 2.85438 -0.00009 0.00000 0.00142 0.00142 2.85580 D1 -0.00318 0.00000 0.00000 0.00104 0.00105 -0.00213 D2 3.13261 0.00016 0.00000 0.00106 0.00106 3.13367 D3 1.18429 0.00004 0.00000 -0.44507 -0.44507 0.73922 D4 0.00210 0.00005 0.00000 -0.00089 -0.00091 0.00119 D5 3.14118 0.00010 0.00000 -0.00089 -0.00090 3.14028 D6 -3.13222 -0.00015 0.00000 -0.00093 -0.00092 -3.13315 D7 0.00686 -0.00010 0.00000 -0.00092 -0.00092 0.00595 D8 -3.13722 -0.00003 0.00000 -0.00182 -0.00180 -3.13902 D9 0.00187 0.00002 0.00000 -0.00182 -0.00179 0.00008 D10 -1.13225 0.00004 0.00000 0.46567 0.46568 -0.66657 D11 0.05594 0.00005 0.00000 0.01927 0.01928 0.07522 D12 -3.08167 -0.00004 0.00000 0.01999 0.01998 -3.06169 D13 0.00307 -0.00005 0.00000 -0.00082 -0.00082 0.00225 D14 -3.13967 0.00001 0.00000 -0.00106 -0.00106 -3.14073 D15 -0.00179 0.00008 0.00000 0.00026 0.00026 -0.00153 D16 -3.14008 -0.00004 0.00000 0.00067 0.00067 -3.13941 D17 3.14125 0.00001 0.00000 0.00056 0.00056 -3.14138 D18 0.00296 -0.00011 0.00000 0.00097 0.00097 0.00393 D19 -0.00018 -0.00008 0.00000 0.00038 0.00038 0.00020 D20 -3.13898 -0.00013 0.00000 0.00037 0.00038 -3.13860 D21 3.13772 0.00005 0.00000 -0.00008 -0.00008 3.13764 D22 -0.00108 0.00000 0.00000 -0.00009 -0.00008 -0.00116 D23 -0.08041 -0.00008 0.00000 0.00571 0.00571 -0.07470 D24 2.06195 -0.00005 0.00000 0.00641 0.00641 2.06836 D25 -2.22036 0.00000 0.00000 0.00579 0.00579 -2.21457 D26 3.06661 0.00002 0.00000 0.00425 0.00425 3.07086 D27 -1.07421 0.00005 0.00000 0.00495 0.00495 -1.06926 D28 0.92666 0.00010 0.00000 0.00433 0.00433 0.93099 D29 0.00189 0.00006 0.00000 -0.00156 -0.00156 0.00033 D30 -3.13833 0.00007 0.00000 -0.00212 -0.00212 -3.14045 D31 3.13773 -0.00005 0.00000 -0.00001 -0.00001 3.13772 D32 -0.00249 -0.00003 0.00000 -0.00057 -0.00057 -0.00306 D33 0.11765 0.00003 0.00000 -0.00709 -0.00709 0.11056 D34 2.25358 -0.00005 0.00000 -0.00687 -0.00687 2.24670 D35 -2.00834 -0.00004 0.00000 -0.00692 -0.00692 -2.01526 D36 -2.01585 0.00027 0.00000 -0.00784 -0.00784 -2.02369 D37 0.12007 0.00019 0.00000 -0.00762 -0.00762 0.11245 D38 2.14135 0.00019 0.00000 -0.00767 -0.00767 2.13368 D39 2.25049 0.00008 0.00000 -0.00741 -0.00741 2.24308 D40 -1.89677 0.00000 0.00000 -0.00719 -0.00719 -1.90396 D41 0.12450 0.00000 0.00000 -0.00724 -0.00724 0.11726 D42 2.66061 -0.00005 0.00000 -0.05570 -0.05570 2.60491 D43 -1.41078 0.00008 0.00000 -0.05522 -0.05522 -1.46601 D44 0.63687 0.00000 0.00000 -0.05523 -0.05523 0.58164 D45 -0.08918 0.00002 0.00000 0.00512 0.00512 -0.08406 D46 3.06132 0.00002 0.00000 0.00372 0.00372 3.06504 D47 -2.23130 0.00009 0.00000 0.00456 0.00456 -2.22674 D48 0.91919 0.00009 0.00000 0.00316 0.00316 0.92236 D49 2.04874 0.00003 0.00000 0.00463 0.00463 2.05337 D50 -1.08395 0.00003 0.00000 0.00324 0.00324 -1.08072 D51 0.01094 -0.00002 0.00000 -0.00096 -0.00096 0.00998 D52 -3.13525 0.00003 0.00000 -0.00128 -0.00128 -3.13653 D53 -3.14010 -0.00001 0.00000 0.00052 0.00052 -3.13957 D54 -0.00310 0.00003 0.00000 0.00020 0.00020 -0.00290 D55 0.03691 -0.00001 0.00000 -0.00107 -0.00107 0.03584 D56 -3.10600 -0.00003 0.00000 -0.00054 -0.00054 -3.10654 D57 -3.10029 -0.00006 0.00000 -0.00076 -0.00076 -3.10105 D58 0.03999 -0.00007 0.00000 -0.00022 -0.00022 0.03976 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.086121 0.001800 NO RMS Displacement 0.029434 0.001200 NO Predicted change in Energy= 4.145112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630043 -1.730156 0.301629 2 8 0 -5.865042 -2.406738 0.263602 3 6 0 -6.566201 -1.946662 -0.869207 4 6 0 -5.714632 -0.933104 -1.568855 5 6 0 -4.565796 -0.804514 -0.873986 6 1 0 -6.051202 -0.432997 -2.477561 7 1 0 -3.698440 -0.169341 -1.056664 8 8 0 -7.667455 -2.423798 -1.067511 9 8 0 -3.883171 -1.993276 1.225141 10 6 0 1.695507 1.905406 1.499684 11 6 0 1.009550 1.594317 0.223533 12 6 0 1.879219 0.978130 -0.862132 13 6 0 3.263723 0.631076 -0.464044 14 6 0 3.778053 0.920639 0.741255 15 6 0 2.978263 1.594464 1.742960 16 1 0 1.379007 0.046812 -1.246886 17 1 0 0.150839 0.900752 0.446374 18 1 0 0.551460 2.544078 -0.169577 19 1 0 1.075908 2.414396 2.254305 20 1 0 3.859154 0.117529 -1.234748 21 1 0 4.811224 0.656149 1.010853 22 1 0 3.462740 1.836371 2.700454 23 1 0 1.939872 1.690054 -1.732240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408698 0.000000 3 C 2.272980 1.409451 0.000000 4 C 2.304416 2.356294 1.497323 0.000000 5 C 1.497668 2.355688 2.303506 1.348778 0.000000 6 H 3.380268 3.382941 2.267864 1.090474 2.217185 7 H 2.269137 3.382781 3.379062 2.216010 1.090469 8 O 3.403167 2.240724 1.216447 2.507395 3.504257 9 O 1.216522 2.241276 3.403985 3.504943 2.507083 10 C 7.393594 8.791154 9.418380 8.507832 7.223703 11 C 6.547002 7.954248 8.433541 7.403724 6.167936 12 C 7.145604 8.526324 8.937537 7.862496 6.687016 13 C 8.274854 9.648426 10.170363 9.180311 7.970592 14 C 8.827008 10.212193 10.854427 9.944045 8.672081 15 C 8.427150 9.818461 10.509985 9.639665 8.337646 16 H 6.454781 7.796007 8.200177 7.168236 6.017017 17 H 5.458889 6.867585 7.413308 6.467451 5.186322 18 H 6.733430 8.116016 8.444958 7.301553 6.155938 19 H 7.317659 8.682340 9.336861 8.481376 7.209467 20 H 8.822747 10.157606 10.634027 9.637055 8.482930 21 H 9.763964 11.132040 11.821804 10.953276 9.675467 22 H 9.163385 10.533269 11.297499 10.493862 9.176508 23 H 7.681032 9.037908 9.291060 8.093150 7.020199 6 7 8 9 10 6 H 0.000000 7 H 2.761150 0.000000 8 O 2.926397 4.564621 0.000000 9 O 4.565614 2.927028 4.445492 0.000000 10 C 9.016546 6.319347 10.630030 6.811515 0.000000 11 C 7.826885 5.187925 9.648961 6.149209 1.481848 12 C 8.215380 5.697791 10.136778 6.811102 2.543966 13 C 9.589282 7.033035 11.366048 7.798632 2.817702 14 C 10.431077 7.766500 12.060537 8.210932 2.425279 15 C 10.171265 7.451662 11.720771 7.760109 1.342137 16 H 7.546707 5.085605 9.379475 6.161444 3.331395 17 H 6.985241 4.268627 8.629611 5.025446 2.122449 18 H 7.601638 5.119689 9.645549 6.496058 2.122069 19 H 9.016313 6.358665 10.530383 6.714106 1.101103 20 H 10.003141 7.565133 11.804618 8.393459 3.918544 21 H 11.460697 8.796047 13.020103 9.091638 3.392240 22 H 11.066932 8.331946 12.499113 8.414580 2.137693 23 H 8.301814 5.975309 10.472171 7.498057 3.248295 11 12 13 14 15 11 C 0.000000 12 C 1.521406 0.000000 13 C 2.545955 1.481813 0.000000 14 C 2.895943 2.485906 1.342062 0.000000 15 C 2.486863 2.893833 2.424968 1.448143 0.000000 16 H 2.166426 1.124990 2.122819 3.236002 3.727201 17 H 1.126089 2.169210 3.254478 3.639235 3.186957 18 H 1.125356 2.166741 3.332065 3.725060 3.232481 19 H 2.191111 3.524251 3.918697 3.438345 2.133710 20 H 3.525298 2.190803 1.101024 2.134514 3.438611 21 H 3.994090 3.494052 2.137922 1.100036 2.185443 22 H 3.494549 3.992009 3.392107 2.185509 1.100015 23 H 2.167882 1.125878 2.117153 3.176332 3.628279 16 17 18 19 20 16 H 0.000000 17 H 2.259367 0.000000 18 H 2.842845 1.800115 0.000000 19 H 4.237412 2.532881 2.483358 0.000000 20 H 2.481185 4.146228 4.238345 5.019516 0.000000 21 H 4.153167 4.700814 4.806587 4.311634 2.497853 22 H 4.808946 4.113994 4.148913 2.496023 4.312467 23 H 1.802882 2.927456 2.258088 4.142903 2.530608 21 22 23 21 H 0.000000 22 H 2.462942 0.000000 23 H 4.103435 4.689276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.041692 -0.705962 -0.224736 2 8 0 -4.428123 -0.870357 -0.412392 3 6 0 -5.058945 0.310371 0.028623 4 6 0 -4.002342 1.254955 0.511663 5 6 0 -2.805330 0.651794 0.361472 6 1 0 -4.253136 2.240604 0.905024 7 1 0 -1.801854 1.007532 0.597289 8 8 0 -6.271674 0.352559 -0.056533 9 8 0 -2.325918 -1.636315 -0.544169 10 6 0 4.232819 -0.800967 1.093483 11 6 0 3.339539 0.343356 0.796078 12 6 0 3.818770 1.291296 -0.293153 13 6 0 5.041244 0.876913 -1.020900 14 6 0 5.758728 -0.209890 -0.696548 15 6 0 5.354521 -1.060336 0.403669 16 1 0 2.992853 1.433637 -1.043622 17 1 0 2.329087 -0.064483 0.511946 18 1 0 3.186453 0.925736 1.746776 19 1 0 3.912814 -1.441970 1.929628 20 1 0 5.335274 1.531605 -1.855870 21 1 0 6.665955 -0.493656 -1.250169 22 1 0 5.999403 -1.918116 0.645276 23 1 0 4.014998 2.302845 0.160571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1601140 0.1420011 0.1384110 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.5295661858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006274 0.000345 0.000315 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936757138542E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9979 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 0.000003409 0.000546390 0.000168950 2 8 -0.000171342 -0.000061687 -0.000032547 3 6 0.000075497 -0.000472040 0.000005091 4 6 -0.000118175 0.000129535 0.000349575 5 6 -0.000003088 0.000032290 -0.000129428 6 1 0.000108393 -0.000053374 -0.000082537 7 1 0.000047117 -0.000134414 0.000032250 8 8 -0.000136020 0.000127746 -0.000132428 9 8 0.000144896 -0.000118678 -0.000196776 10 6 0.000014115 0.000314273 -0.000063557 11 6 -0.000313918 -0.000089905 -0.000027690 12 6 -0.000024907 0.000263065 -0.000413329 13 6 -0.000110386 -0.000152047 0.000281545 14 6 -0.000070051 -0.000185814 0.000050479 15 6 -0.000148435 -0.000021954 -0.000138533 16 1 -0.000069015 0.000035503 -0.000000476 17 1 0.000563482 -0.000068892 0.000431965 18 1 0.000174037 -0.000002110 -0.000133223 19 1 -0.000026993 -0.000133364 0.000052453 20 1 0.000087960 0.000077928 0.000040635 21 1 0.000018887 0.000111754 -0.000055469 22 1 -0.000030841 -0.000103724 0.000038667 23 1 -0.000014624 -0.000040482 -0.000045617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563482 RMS 0.000179029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380339 RMS 0.000108985 Search for a saddle point. Step number 116 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 113 114 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00005 0.00000 0.00240 0.00691 0.00958 Eigenvalues --- 0.01338 0.01552 0.02204 0.02458 0.02708 Eigenvalues --- 0.03111 0.03535 0.03777 0.04024 0.04216 Eigenvalues --- 0.05376 0.06065 0.06767 0.07198 0.07974 Eigenvalues --- 0.09597 0.09782 0.10563 0.11501 0.11617 Eigenvalues --- 0.12410 0.12726 0.13049 0.15235 0.15566 Eigenvalues --- 0.16620 0.18442 0.21441 0.21942 0.23769 Eigenvalues --- 0.29182 0.30065 0.31907 0.32704 0.33780 Eigenvalues --- 0.34640 0.35430 0.35715 0.36054 0.36560 Eigenvalues --- 0.37001 0.37360 0.38495 0.41952 0.43961 Eigenvalues --- 0.44781 0.47055 0.50761 0.53444 0.60605 Eigenvalues --- 0.73612 0.75975 0.78851 0.88826 1.18675 Eigenvalues --- 1.34976 3.47059 4.61819 Eigenvectors required to have negative eigenvalues: D44 D42 D43 R4 D3 1 -0.51184 -0.51136 -0.50965 0.21801 0.17710 D10 D40 D34 D41 D37 1 -0.12321 -0.09033 -0.08923 -0.08922 -0.08852 RFO step: Lambda0=1.864155011D-05 Lambda=-1.22335807D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08919044 RMS(Int)= 0.05340633 Iteration 2 RMS(Cart)= 0.05206492 RMS(Int)= 0.03571782 Iteration 3 RMS(Cart)= 0.00234366 RMS(Int)= 0.01021536 Iteration 4 RMS(Cart)= 0.00087732 RMS(Int)= 0.00046689 Iteration 5 RMS(Cart)= 0.00011828 RMS(Int)= 0.00046571 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00046571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66205 0.00032 0.00000 -0.00093 -0.00131 2.66074 R2 2.83018 -0.00018 0.00000 0.00019 -0.00026 2.82993 R3 2.29889 -0.00003 0.00000 -0.00020 -0.00020 2.29869 R4 10.31580 0.00005 0.00000 0.08853 0.08853 10.40433 R5 2.66348 0.00000 0.00000 -0.00024 -0.00003 2.66345 R6 2.82953 0.00007 0.00000 0.00160 0.00211 2.83164 R7 2.29875 0.00009 0.00000 -0.00009 -0.00009 2.29866 R8 2.54882 -0.00007 0.00000 -0.00050 -0.00040 2.54842 R9 2.06070 0.00001 0.00000 -0.00014 -0.00014 2.06056 R10 2.06069 -0.00005 0.00000 -0.00001 -0.00001 2.06068 R11 2.80029 -0.00015 0.00000 -0.00047 -0.00049 2.79979 R12 2.53627 -0.00021 0.00000 -0.00006 -0.00005 2.53622 R13 2.08078 -0.00001 0.00000 -0.00003 -0.00003 2.08075 R14 2.87504 0.00003 0.00000 0.00079 0.00075 2.87580 R15 2.12800 -0.00027 0.00000 -0.00230 -0.00230 2.12570 R16 2.12662 -0.00003 0.00000 0.00002 0.00002 2.12664 R17 2.80022 0.00009 0.00000 -0.00024 -0.00025 2.79997 R18 2.12592 0.00000 0.00000 0.00116 0.00116 2.12708 R19 2.12760 0.00001 0.00000 -0.00039 -0.00039 2.12721 R20 2.53613 -0.00007 0.00000 -0.00040 -0.00037 2.53576 R21 2.08063 -0.00002 0.00000 0.00005 0.00005 2.08068 R22 2.73659 -0.00008 0.00000 -0.00004 0.00000 2.73659 R23 2.07877 -0.00002 0.00000 0.00006 0.00006 2.07882 R24 2.07873 0.00000 0.00000 0.00002 0.00002 2.07875 A1 1.88942 0.00002 0.00000 0.00226 0.00358 1.89300 A2 2.04300 0.00004 0.00000 -0.00294 -0.00470 2.03830 A3 3.13965 0.00008 0.00000 -0.01246 -0.01173 3.12792 A4 2.35074 -0.00006 0.00000 0.00068 0.00113 2.35187 A5 1.25073 0.00005 0.00000 -0.01097 -0.00827 1.24246 A6 1.10002 -0.00010 0.00000 0.01161 0.00941 1.10943 A7 1.87659 -0.00002 0.00000 -0.00131 -0.00222 1.87437 A8 1.88977 -0.00012 0.00000 0.00019 0.00040 1.89017 A9 2.04131 0.00028 0.00000 0.00168 0.00156 2.04288 A10 2.35210 -0.00016 0.00000 -0.00186 -0.00197 2.35014 A11 1.88413 0.00016 0.00000 0.00049 0.00061 1.88473 A12 2.12267 -0.00001 0.00000 0.00115 0.00109 2.12376 A13 2.27638 -0.00015 0.00000 -0.00163 -0.00169 2.27469 A14 1.88487 -0.00003 0.00000 -0.00163 -0.00237 1.88250 A15 2.12424 -0.00008 0.00000 -0.00174 -0.00138 2.12286 A16 2.27407 0.00012 0.00000 0.00339 0.00375 2.27781 A17 2.15303 -0.00010 0.00000 -0.00051 -0.00060 2.15243 A18 2.01171 0.00006 0.00000 0.00080 0.00085 2.01256 A19 2.11845 0.00004 0.00000 -0.00030 -0.00025 2.11820 A20 2.02079 0.00027 0.00000 0.00222 0.00209 2.02288 A21 1.88796 -0.00038 0.00000 -0.00139 -0.00135 1.88661 A22 1.88818 0.00001 0.00000 0.00009 0.00013 1.88831 A23 1.90462 0.00009 0.00000 -0.00270 -0.00266 1.90196 A24 1.90205 -0.00021 0.00000 -0.00139 -0.00135 1.90070 A25 1.85305 0.00023 0.00000 0.00337 0.00335 1.85640 A26 2.02332 -0.00032 0.00000 -0.00012 -0.00027 2.02304 A27 1.90199 0.00006 0.00000 0.00035 0.00038 1.90238 A28 1.90305 0.00009 0.00000 -0.00005 0.00000 1.90305 A29 1.88960 0.00007 0.00000 -0.00221 -0.00215 1.88744 A30 1.88114 0.00018 0.00000 0.00168 0.00172 1.88286 A31 1.85783 -0.00006 0.00000 0.00040 0.00038 1.85821 A32 2.15174 0.00009 0.00000 0.00088 0.00080 2.15254 A33 2.01139 0.00005 0.00000 0.00056 0.00059 2.01198 A34 2.12003 -0.00014 0.00000 -0.00140 -0.00137 2.11867 A35 2.10594 0.00004 0.00000 0.00033 0.00031 2.10625 A36 2.12724 -0.00003 0.00000 -0.00019 -0.00018 2.12706 A37 2.04999 -0.00001 0.00000 -0.00014 -0.00013 2.04986 A38 2.10630 0.00002 0.00000 0.00046 0.00043 2.10673 A39 2.12677 -0.00001 0.00000 -0.00025 -0.00023 2.12654 A40 2.05012 -0.00001 0.00000 -0.00022 -0.00020 2.04992 A41 2.85580 -0.00009 0.00000 0.00174 0.00174 2.85754 D1 -0.00213 0.00000 0.00000 0.00362 0.00421 0.00209 D2 3.13367 0.00016 0.00000 0.00499 0.00488 3.13856 D3 0.73922 0.00004 0.00000 0.36639 0.36647 1.10569 D4 0.00119 0.00006 0.00000 -0.00424 -0.00494 -0.00375 D5 3.14028 0.00010 0.00000 0.00273 0.00199 -3.14092 D6 -3.13315 -0.00014 0.00000 -0.00594 -0.00576 -3.13890 D7 0.00595 -0.00010 0.00000 0.00103 0.00117 0.00712 D8 -3.13902 0.00000 0.00000 0.00518 0.00657 -3.13244 D9 0.00008 0.00004 0.00000 0.01216 0.01350 0.01358 D10 -0.66657 0.00004 0.00000 -0.34656 -0.34640 -1.01297 D11 0.07522 0.00006 0.00000 0.01917 0.01954 0.09476 D12 -3.06169 -0.00006 0.00000 0.01027 0.00974 -3.05196 D13 0.00225 -0.00005 0.00000 -0.00182 -0.00212 0.00013 D14 -3.14073 0.00002 0.00000 0.00204 0.00184 -3.13889 D15 -0.00153 0.00009 0.00000 -0.00086 -0.00100 -0.00253 D16 -3.13941 -0.00004 0.00000 -0.00270 -0.00251 3.14127 D17 -3.14138 0.00001 0.00000 -0.00572 -0.00597 3.13584 D18 0.00393 -0.00012 0.00000 -0.00756 -0.00747 -0.00354 D19 0.00020 -0.00009 0.00000 0.00303 0.00352 0.00372 D20 -3.13860 -0.00013 0.00000 -0.00474 -0.00423 3.14035 D21 3.13764 0.00005 0.00000 0.00509 0.00520 -3.14034 D22 -0.00116 0.00001 0.00000 -0.00268 -0.00254 -0.00371 D23 -0.07470 -0.00008 0.00000 0.02642 0.02643 -0.04828 D24 2.06836 -0.00008 0.00000 0.02334 0.02334 2.09170 D25 -2.21457 0.00000 0.00000 0.02662 0.02663 -2.18793 D26 3.07086 0.00003 0.00000 0.02620 0.02620 3.09706 D27 -1.06926 0.00004 0.00000 0.02312 0.02311 -1.04615 D28 0.93099 0.00011 0.00000 0.02640 0.02641 0.95740 D29 0.00033 0.00006 0.00000 -0.00428 -0.00427 -0.00394 D30 -3.14045 0.00009 0.00000 -0.00360 -0.00359 3.13914 D31 3.13772 -0.00006 0.00000 -0.00404 -0.00403 3.13368 D32 -0.00306 -0.00003 0.00000 -0.00336 -0.00335 -0.00642 D33 0.11056 0.00004 0.00000 -0.03474 -0.03474 0.07582 D34 2.24670 -0.00005 0.00000 -0.03746 -0.03748 2.20923 D35 -2.01526 -0.00004 0.00000 -0.03682 -0.03681 -2.05207 D36 -2.02369 0.00028 0.00000 -0.03235 -0.03235 -2.05604 D37 0.11245 0.00019 0.00000 -0.03508 -0.03509 0.07737 D38 2.13368 0.00020 0.00000 -0.03444 -0.03442 2.09926 D39 2.24308 0.00008 0.00000 -0.03414 -0.03415 2.20893 D40 -1.90396 -0.00001 0.00000 -0.03686 -0.03689 -1.94085 D41 0.11726 0.00000 0.00000 -0.03622 -0.03622 0.08104 D42 2.60491 -0.00006 0.00000 -0.21503 -0.21498 2.38994 D43 -1.46601 0.00008 0.00000 -0.21500 -0.21505 -1.68105 D44 0.58164 0.00000 0.00000 -0.21617 -0.21617 0.36547 D45 -0.08406 0.00001 0.00000 0.02466 0.02465 -0.05941 D46 3.06504 0.00002 0.00000 0.01894 0.01893 3.08397 D47 -2.22674 0.00010 0.00000 0.02603 0.02604 -2.20070 D48 0.92236 0.00011 0.00000 0.02031 0.02032 0.94268 D49 2.05337 0.00004 0.00000 0.02582 0.02580 2.07917 D50 -1.08072 0.00005 0.00000 0.02011 0.02009 -1.06063 D51 0.00998 0.00000 0.00000 -0.00228 -0.00229 0.00769 D52 -3.13653 0.00004 0.00000 -0.00238 -0.00238 -3.13891 D53 -3.13957 -0.00001 0.00000 0.00379 0.00378 -3.13580 D54 -0.00290 0.00003 0.00000 0.00369 0.00368 0.00079 D55 0.03584 -0.00002 0.00000 -0.00905 -0.00905 0.02679 D56 -3.10654 -0.00005 0.00000 -0.00971 -0.00970 -3.11624 D57 -3.10105 -0.00006 0.00000 -0.00895 -0.00896 -3.11001 D58 0.03976 -0.00009 0.00000 -0.00961 -0.00961 0.03015 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.442983 0.001800 NO RMS Displacement 0.139633 0.001200 NO Predicted change in Energy= 9.416106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.626291 -1.844712 0.214798 2 8 0 -5.869754 -2.504737 0.189416 3 6 0 -6.643433 -1.906908 -0.825735 4 6 0 -5.829639 -0.819591 -1.458822 5 6 0 -4.632701 -0.780514 -0.838788 6 1 0 -6.221634 -0.212341 -2.275257 7 1 0 -3.769143 -0.135939 -1.005843 8 8 0 -7.764435 -2.346484 -0.998241 9 8 0 -3.819130 -2.227692 1.040320 10 6 0 1.641577 1.888735 1.444911 11 6 0 1.041629 1.522450 0.140689 12 6 0 1.991877 0.914938 -0.881000 13 6 0 3.376545 0.671870 -0.413039 14 6 0 3.814264 1.019453 0.806874 15 6 0 2.926802 1.658981 1.755837 16 1 0 1.566660 -0.063241 -1.240640 17 1 0 0.201154 0.800070 0.333304 18 1 0 0.572024 2.444659 -0.301417 19 1 0 0.955524 2.367499 2.160808 20 1 0 4.039606 0.180249 -1.141715 21 1 0 4.848941 0.829576 1.128644 22 1 0 3.347613 1.943356 2.731598 23 1 0 2.044479 1.589911 -1.780323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408005 0.000000 3 C 2.270560 1.409436 0.000000 4 C 2.302157 2.357544 1.498439 0.000000 5 C 1.497532 2.358060 2.304773 1.348565 0.000000 6 H 3.377888 3.384303 2.269490 1.090403 2.216071 7 H 2.268165 3.384141 3.380874 2.217704 1.090466 8 O 3.401645 2.241738 1.216401 2.507384 3.505060 9 O 1.216417 2.237376 3.400258 3.502943 2.507443 10 C 7.398511 8.791982 9.391705 8.460837 7.190740 11 C 6.593071 7.999239 8.470811 7.433566 6.201696 12 C 7.253730 8.639746 9.084848 8.032346 6.838229 13 C 8.412654 9.795297 10.354727 9.384665 8.150994 14 C 8.932914 10.323825 10.981458 10.075729 8.792002 15 C 8.467578 9.857465 10.534205 9.651560 8.356393 16 H 6.606404 7.956520 8.424777 7.438071 6.253642 17 H 5.505737 6.913637 7.451139 6.496574 5.219023 18 H 6.759264 8.138423 8.442384 7.278474 6.146516 19 H 7.258535 8.614493 9.215972 8.324524 7.080665 20 H 9.002131 10.352607 10.889600 9.924828 8.730620 21 H 9.887717 11.264556 11.974248 11.110661 9.816553 22 H 9.179700 10.545524 11.282737 10.460184 9.157103 23 H 7.763783 9.125848 9.413756 8.240801 7.147737 6 7 8 9 10 6 H 0.000000 7 H 2.762600 0.000000 8 O 2.926700 4.566062 0.000000 9 O 4.563630 2.926553 4.442440 0.000000 10 C 8.948981 6.275460 10.600902 6.850400 0.000000 11 C 7.848648 5.216159 9.685689 6.204827 1.481586 12 C 8.406930 5.857413 10.287674 6.880073 2.545752 13 C 9.817063 7.215597 11.557437 7.892874 2.818307 14 C 10.570529 7.882191 12.192384 8.298623 2.425554 15 C 10.170813 7.462191 11.744413 7.818298 1.342112 16 H 7.858128 5.341461 9.609437 6.236534 3.320844 17 H 7.005838 4.293330 8.667434 5.082312 2.120302 18 H 7.557081 5.099160 9.640392 6.550828 2.121947 19 H 8.823029 6.214287 10.403793 6.720758 1.101087 20 H 10.331122 7.816328 12.072296 8.504068 3.919196 21 H 11.628833 8.930825 13.179842 9.191852 3.392496 22 H 11.012997 8.303021 12.481668 8.462876 2.137546 23 H 8.474768 6.113639 10.598191 7.544007 3.264010 11 12 13 14 15 11 C 0.000000 12 C 1.521805 0.000000 13 C 2.545965 1.481680 0.000000 14 C 2.895568 2.486149 1.341864 0.000000 15 C 2.486206 2.894925 2.425011 1.448142 0.000000 16 H 2.167520 1.125604 2.121555 3.227423 3.714149 17 H 1.124870 2.166661 3.264441 3.650611 3.192254 18 H 1.125369 2.166090 3.319726 3.711016 3.224060 19 H 2.191438 3.526550 3.919335 3.438424 2.133527 20 H 3.526178 2.191103 1.101049 2.133551 3.438137 21 H 3.993965 3.494105 2.137664 1.100067 2.185384 22 H 3.493928 3.993310 3.392087 2.185388 1.100028 23 H 2.168075 1.125672 2.118175 3.186086 3.645228 16 17 18 19 20 16 H 0.000000 17 H 2.255484 0.000000 18 H 2.856746 1.801413 0.000000 19 H 4.225142 2.523030 2.493107 0.000000 20 H 2.486873 4.158554 4.225846 5.020187 0.000000 21 H 4.145359 4.715439 4.790156 4.311527 2.496233 22 H 4.793422 4.118146 4.141785 2.495554 4.311607 23 H 1.803464 2.913609 2.255190 4.162089 2.524974 21 22 23 21 H 0.000000 22 H 2.462510 0.000000 23 H 4.111594 4.709619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.076203 -0.683421 -0.263223 2 8 0 -4.463519 -0.872539 -0.411767 3 6 0 -5.100775 0.290463 0.065558 4 6 0 -4.046050 1.246724 0.532931 5 6 0 -2.843682 0.667123 0.340574 6 1 0 -4.300799 2.222938 0.946559 7 1 0 -1.838526 1.035074 0.548876 8 8 0 -6.316142 0.313213 0.020864 9 8 0 -2.356880 -1.595754 -0.623628 10 6 0 4.177355 -0.630892 1.193182 11 6 0 3.346424 0.478152 0.669089 12 6 0 3.916145 1.228262 -0.526170 13 6 0 5.182257 0.695370 -1.081473 14 6 0 5.845692 -0.339377 -0.543188 15 6 0 5.337246 -1.010700 0.634914 16 1 0 3.149644 1.240508 -1.350374 17 1 0 2.339620 0.059749 0.392290 18 1 0 3.166966 1.208627 1.506141 19 1 0 3.777062 -1.138458 2.084549 20 1 0 5.555291 1.210809 -1.980071 21 1 0 6.785869 -0.714077 -0.974251 22 1 0 5.936154 -1.836743 1.046036 23 1 0 4.090592 2.301988 -0.236660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1992119 0.1391142 0.1363835 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 379.9221234573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999062 0.043251 0.001546 0.001277 Ang= 4.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936560965481E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9979 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 0.000811570 0.000392040 0.001210370 2 8 -0.001027179 0.000325765 -0.001219650 3 6 -0.000050395 0.000369701 -0.000196350 4 6 -0.000393806 -0.000110332 0.000235785 5 6 -0.000059103 -0.000991995 -0.000076969 6 1 -0.000135514 -0.000037480 -0.000042277 7 1 -0.000185427 0.000066965 0.000021121 8 8 -0.000071694 -0.000069724 -0.000131350 9 8 0.001062710 0.000052202 0.000181428 10 6 0.000313302 0.000265417 -0.000038927 11 6 0.000088369 -0.000070415 -0.000489451 12 6 0.000025867 0.000013710 -0.000190009 13 6 -0.000073945 -0.000329927 0.000127292 14 6 -0.000015190 0.000043741 0.000292289 15 6 -0.000041555 0.000010751 -0.000046483 16 1 -0.000013431 0.000314335 0.000045669 17 1 -0.000256823 -0.000293304 0.000429051 18 1 0.000041526 0.000010697 0.000065346 19 1 -0.000019214 -0.000011290 -0.000060229 20 1 0.000044509 0.000161841 -0.000100673 21 1 -0.000002026 0.000099038 -0.000038693 22 1 -0.000026120 -0.000146819 0.000064669 23 1 -0.000016429 -0.000064918 -0.000041961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219650 RMS 0.000356807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112598 RMS 0.000236168 Search for a saddle point. Step number 117 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00008 0.00001 0.00370 0.00685 0.00955 Eigenvalues --- 0.01329 0.01510 0.02216 0.02408 0.02770 Eigenvalues --- 0.03131 0.03535 0.03785 0.04025 0.04213 Eigenvalues --- 0.05341 0.06076 0.06767 0.07229 0.07986 Eigenvalues --- 0.09595 0.09680 0.10572 0.11492 0.11653 Eigenvalues --- 0.12383 0.13032 0.13182 0.15161 0.15564 Eigenvalues --- 0.16479 0.18347 0.21408 0.21853 0.23154 Eigenvalues --- 0.29019 0.30058 0.31883 0.32708 0.33786 Eigenvalues --- 0.34617 0.35421 0.35704 0.36056 0.36548 Eigenvalues --- 0.37000 0.37363 0.38507 0.41831 0.43922 Eigenvalues --- 0.44751 0.47020 0.50760 0.53443 0.61689 Eigenvalues --- 0.74146 0.75965 0.78841 0.89244 1.18682 Eigenvalues --- 1.34676 3.51335 4.68270 Eigenvectors required to have negative eigenvalues: D43 D44 D42 R4 D3 1 0.51781 0.51647 0.51493 -0.23489 -0.18532 D11 D12 D10 D34 D35 1 -0.10332 -0.09764 0.09108 0.07700 0.07666 RFO step: Lambda0=3.110956269D-06 Lambda=-5.52522796D-05. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 4.12D+00 SP=-2.16D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.92D+00 SP=-2.19D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 1.24D+00 SP=-1.24D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02126949 RMS(Int)= 0.00952504 Iteration 2 RMS(Cart)= 0.03107800 RMS(Int)= 0.00318412 Iteration 3 RMS(Cart)= 0.00450008 RMS(Int)= 0.00048499 Iteration 4 RMS(Cart)= 0.00180722 RMS(Int)= 0.00004389 Iteration 5 RMS(Cart)= 0.00000984 RMS(Int)= 0.00004366 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004366 ITry= 4 IFail=0 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66074 0.00111 0.00000 0.00244 0.00174 2.66249 R2 2.82993 -0.00024 0.00000 0.00109 0.00081 2.83073 R3 2.29869 0.00081 0.00000 0.00020 0.00014 2.29884 R4 10.40433 0.00004 0.00000 -0.04654 -0.03258 10.37176 R5 2.66345 0.00003 0.00000 -0.00091 -0.00066 2.66279 R6 2.83164 -0.00061 0.00000 -0.00305 -0.00218 2.82946 R7 2.29866 0.00011 0.00000 0.00008 0.00006 2.29872 R8 2.54842 0.00041 0.00000 0.00005 0.00002 2.54844 R9 2.06056 0.00006 0.00000 0.00032 0.00022 2.06079 R10 2.06068 -0.00011 0.00000 -0.00022 -0.00016 2.06053 R11 2.79979 0.00010 0.00000 0.00052 0.00035 2.80015 R12 2.53622 -0.00014 0.00000 -0.00025 -0.00017 2.53605 R13 2.08075 -0.00003 0.00000 -0.00004 -0.00003 2.08073 R14 2.87580 -0.00003 0.00000 -0.00009 -0.00007 2.87573 R15 2.12570 0.00049 0.00000 0.00202 0.00142 2.12711 R16 2.12664 -0.00003 0.00000 -0.00051 -0.00036 2.12628 R17 2.79997 0.00014 0.00000 0.00042 0.00030 2.80027 R18 2.12708 -0.00028 0.00000 -0.00085 -0.00059 2.12649 R19 2.12721 -0.00001 0.00000 0.00004 0.00003 2.12724 R20 2.53576 0.00020 0.00000 0.00036 0.00026 2.53601 R21 2.08068 0.00002 0.00000 0.00000 0.00000 2.08068 R22 2.73659 -0.00016 0.00000 -0.00028 -0.00019 2.73640 R23 2.07882 -0.00003 0.00000 -0.00009 -0.00006 2.07876 R24 2.07875 0.00001 0.00000 0.00000 0.00000 2.07875 A1 1.89300 -0.00086 0.00000 -0.00616 -0.00444 1.88856 A2 2.03830 0.00083 0.00000 0.00968 0.00696 2.04526 A3 3.12792 -0.00016 0.00000 0.01677 0.01171 3.13962 A4 2.35187 0.00004 0.00000 -0.00350 -0.00250 2.34937 A5 1.24246 0.00079 0.00000 0.01430 0.00976 1.25222 A6 1.10943 -0.00075 0.00000 -0.01786 -0.01227 1.09715 A7 1.87437 0.00050 0.00000 0.00417 0.00300 1.87737 A8 1.89017 -0.00023 0.00000 -0.00109 -0.00079 1.88938 A9 2.04288 0.00018 0.00000 0.00038 0.00028 2.04315 A10 2.35014 0.00004 0.00000 0.00072 0.00052 2.35065 A11 1.88473 0.00015 0.00000 -0.00039 -0.00029 1.88444 A12 2.12376 -0.00021 0.00000 -0.00070 -0.00049 2.12327 A13 2.27469 0.00007 0.00000 0.00111 0.00078 2.27547 A14 1.88250 0.00044 0.00000 0.00351 0.00252 1.88502 A15 2.12286 -0.00011 0.00000 -0.00044 -0.00034 2.12252 A16 2.27781 -0.00033 0.00000 -0.00306 -0.00217 2.27564 A17 2.15243 0.00014 0.00000 0.00053 0.00035 2.15277 A18 2.01256 -0.00013 0.00000 -0.00119 -0.00082 2.01174 A19 2.11820 -0.00001 0.00000 0.00065 0.00047 2.11866 A20 2.02288 -0.00001 0.00000 -0.00058 -0.00043 2.02244 A21 1.88661 -0.00018 0.00000 -0.00048 -0.00033 1.88628 A22 1.88831 -0.00003 0.00000 0.00053 0.00038 1.88869 A23 1.90196 0.00023 0.00000 -0.00069 -0.00048 1.90149 A24 1.90070 -0.00003 0.00000 0.00175 0.00123 1.90193 A25 1.85640 0.00002 0.00000 -0.00055 -0.00039 1.85601 A26 2.02304 -0.00012 0.00000 -0.00078 -0.00057 2.02247 A27 1.90238 -0.00002 0.00000 -0.00113 -0.00078 1.90159 A28 1.90305 0.00004 0.00000 0.00109 0.00077 1.90382 A29 1.88744 0.00009 0.00000 0.00177 0.00125 1.88870 A30 1.88286 0.00008 0.00000 -0.00055 -0.00038 1.88248 A31 1.85821 -0.00006 0.00000 -0.00038 -0.00027 1.85794 A32 2.15254 0.00005 0.00000 0.00000 -0.00001 2.15252 A33 2.01198 -0.00006 0.00000 -0.00008 -0.00006 2.01192 A34 2.11867 0.00000 0.00000 0.00007 0.00005 2.11872 A35 2.10625 -0.00001 0.00000 0.00026 0.00018 2.10643 A36 2.12706 0.00001 0.00000 -0.00028 -0.00020 2.12687 A37 2.04986 0.00000 0.00000 0.00003 0.00002 2.04989 A38 2.10673 -0.00005 0.00000 -0.00070 -0.00050 2.10623 A39 2.12654 0.00004 0.00000 0.00023 0.00017 2.12671 A40 2.04992 0.00001 0.00000 0.00046 0.00033 2.05025 A41 2.85754 -0.00011 0.00000 0.01718 0.01203 2.86957 D1 0.00209 -0.00006 0.00000 -0.00994 -0.00699 -0.00491 D2 3.13856 0.00006 0.00000 -0.00700 -0.00487 3.13368 D3 1.10569 0.00000 0.00000 0.04273 0.02986 1.13555 D4 -0.00375 0.00009 0.00000 0.00908 0.00639 0.00265 D5 -3.14092 -0.00002 0.00000 0.00660 0.00467 -3.13625 D6 -3.13890 -0.00006 0.00000 0.00533 0.00370 -3.13520 D7 0.00712 -0.00018 0.00000 0.00285 0.00198 0.00909 D8 -3.13244 0.00025 0.00000 -0.00646 -0.00462 -3.13706 D9 0.01358 0.00013 0.00000 -0.00894 -0.00635 0.00723 D10 -1.01297 0.00002 0.00000 -0.04679 -0.03281 -1.04577 D11 0.09476 0.00012 0.00000 0.00079 0.00052 0.09528 D12 -3.05196 -0.00013 0.00000 0.01007 0.00713 -3.04482 D13 0.00013 0.00001 0.00000 0.00731 0.00515 0.00528 D14 -3.13889 -0.00003 0.00000 0.00460 0.00324 -3.13565 D15 -0.00253 0.00005 0.00000 -0.00166 -0.00115 -0.00368 D16 3.14127 0.00000 0.00000 -0.00748 -0.00525 3.13602 D17 3.13584 0.00010 0.00000 0.00174 0.00124 3.13708 D18 -0.00354 0.00006 0.00000 -0.00408 -0.00286 -0.00640 D19 0.00372 -0.00008 0.00000 -0.00437 -0.00310 0.00061 D20 3.14035 0.00005 0.00000 -0.00159 -0.00116 3.13919 D21 -3.14034 -0.00003 0.00000 0.00212 0.00148 -3.13887 D22 -0.00371 0.00009 0.00000 0.00490 0.00342 -0.00029 D23 -0.04828 -0.00012 0.00000 -0.02041 -0.01429 -0.06257 D24 2.09170 0.00003 0.00000 -0.02210 -0.01547 2.07623 D25 -2.18793 -0.00005 0.00000 -0.02273 -0.01591 -2.20384 D26 3.09706 -0.00005 0.00000 -0.01831 -0.01282 3.08424 D27 -1.04615 0.00010 0.00000 -0.02000 -0.01401 -1.06015 D28 0.95740 0.00002 0.00000 -0.02063 -0.01444 0.94297 D29 -0.00394 0.00010 0.00000 0.01011 0.00708 0.00313 D30 3.13914 0.00011 0.00000 0.01184 0.00829 -3.13575 D31 3.13368 0.00003 0.00000 0.00788 0.00552 3.13920 D32 -0.00642 0.00004 0.00000 0.00961 0.00673 0.00031 D33 0.07582 0.00007 0.00000 0.02098 0.01469 0.09051 D34 2.20923 0.00008 0.00000 0.02188 0.01531 2.22454 D35 -2.05207 0.00002 0.00000 0.02140 0.01498 -2.03709 D36 -2.05604 0.00013 0.00000 0.02258 0.01580 -2.04024 D37 0.07737 0.00014 0.00000 0.02347 0.01643 0.09380 D38 2.09926 0.00008 0.00000 0.02300 0.01610 2.11536 D39 2.20893 -0.00001 0.00000 0.02266 0.01586 2.22478 D40 -1.94085 0.00000 0.00000 0.02355 0.01648 -1.92437 D41 0.08104 -0.00006 0.00000 0.02308 0.01615 0.09719 D42 2.38994 -0.00004 0.00000 0.11335 0.07936 2.46929 D43 -1.68105 -0.00003 0.00000 0.11184 0.07828 -1.60277 D44 0.36547 0.00007 0.00000 0.11325 0.07927 0.44475 D45 -0.05941 -0.00001 0.00000 -0.01370 -0.00959 -0.06900 D46 3.08397 0.00006 0.00000 -0.00717 -0.00502 3.07895 D47 -2.20070 0.00003 0.00000 -0.01307 -0.00915 -2.20985 D48 0.94268 0.00010 0.00000 -0.00654 -0.00458 0.93810 D49 2.07917 0.00001 0.00000 -0.01325 -0.00928 2.06990 D50 -1.06063 0.00008 0.00000 -0.00672 -0.00471 -1.06533 D51 0.00769 -0.00001 0.00000 0.00310 0.00217 0.00986 D52 -3.13891 0.00004 0.00000 0.00645 0.00452 -3.13439 D53 -3.13580 -0.00008 0.00000 -0.00382 -0.00268 -3.13847 D54 0.00079 -0.00003 0.00000 -0.00047 -0.00033 0.00046 D55 0.02679 -0.00003 0.00000 -0.00066 -0.00046 0.02632 D56 -3.11624 -0.00005 0.00000 -0.00232 -0.00162 -3.11786 D57 -3.11001 -0.00008 0.00000 -0.00387 -0.00271 -3.11272 D58 0.03015 -0.00009 0.00000 -0.00553 -0.00387 0.02628 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.209551 0.001800 NO RMS Displacement 0.058612 0.001200 NO Predicted change in Energy=-2.359594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.624325 -1.792610 0.252697 2 8 0 -5.859380 -2.470063 0.224939 3 6 0 -6.615205 -1.933061 -0.836140 4 6 0 -5.797883 -0.870769 -1.503510 5 6 0 -4.617094 -0.786943 -0.857466 6 1 0 -6.174917 -0.312980 -2.361387 7 1 0 -3.756994 -0.141658 -1.038493 8 8 0 -7.726620 -2.394740 -1.013095 9 8 0 -3.831918 -2.116803 1.116898 10 6 0 1.663810 1.898509 1.464946 11 6 0 1.034505 1.563328 0.165991 12 6 0 1.954636 0.949133 -0.878953 13 6 0 3.335322 0.651901 -0.430401 14 6 0 3.798584 0.967639 0.788885 15 6 0 2.944083 1.622209 1.757487 16 1 0 1.493886 -0.005928 -1.255577 17 1 0 0.181749 0.855601 0.363340 18 1 0 0.576784 2.500865 -0.255373 19 1 0 1.003095 2.393796 2.193306 20 1 0 3.973972 0.151536 -1.174762 21 1 0 4.830844 0.741376 1.094371 22 1 0 3.384874 1.877422 2.732488 23 1 0 2.020731 1.641826 -1.763812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408927 0.000000 3 C 2.273521 1.409089 0.000000 4 C 2.304624 2.355644 1.497285 0.000000 5 C 1.497959 2.355370 2.303582 1.348578 0.000000 6 H 3.380396 3.382551 2.268236 1.090521 2.216581 7 H 2.268276 3.381975 3.379267 2.216545 1.090383 8 O 3.404266 2.241648 1.216431 2.506595 3.504052 9 O 1.216492 2.242986 3.405115 3.504876 2.506619 10 C 7.391518 8.787515 9.408401 8.494557 7.214915 11 C 6.579680 7.987325 8.470364 7.442687 6.205788 12 C 7.216683 8.600484 9.041629 7.987720 6.797209 13 C 8.354534 9.732352 10.288812 9.321241 8.092810 14 C 8.879858 10.267040 10.931687 10.036285 8.752867 15 C 8.438375 9.828344 10.523632 9.657692 8.355441 16 H 6.549780 7.895214 8.345485 7.347062 6.173536 17 H 5.488498 6.897422 7.444056 6.497806 5.217012 18 H 6.763402 8.146474 8.468867 7.318617 6.176453 19 H 7.277349 8.638585 9.270261 8.401020 7.142187 20 H 8.930176 10.272622 10.797726 9.830684 8.647996 21 H 9.824954 11.195988 11.911823 11.059740 9.767751 22 H 9.152364 10.518777 11.280801 10.479469 9.166139 23 H 7.747156 9.108178 9.392539 8.216545 7.126086 6 7 8 9 10 6 H 0.000000 7 H 2.761477 0.000000 8 O 2.925645 4.564532 0.000000 9 O 4.565292 2.924469 4.447789 0.000000 10 C 8.998730 6.309881 10.618514 6.815195 0.000000 11 C 7.866635 5.226492 9.685756 6.174921 1.481774 12 C 8.359436 5.817043 10.243349 6.845990 2.545536 13 C 9.752146 7.162434 11.488608 7.837677 2.817858 14 C 10.537312 7.852173 12.140143 8.236864 2.425044 15 C 10.191479 7.472159 11.733538 7.765613 1.342022 16 H 7.754201 5.257118 9.528009 6.200694 3.325207 17 H 7.014052 4.298064 8.660346 5.050995 2.120777 18 H 7.611734 5.135936 9.668900 6.530133 2.122253 19 H 8.921644 6.287408 10.460354 6.699366 1.101073 20 H 10.228578 7.737724 11.975539 8.445649 3.918778 21 H 11.583640 8.892684 13.113602 9.122123 3.392107 22 H 11.051472 8.324858 12.479827 8.405120 2.137562 23 H 8.446716 6.090075 10.576781 7.528564 3.258551 11 12 13 14 15 11 C 0.000000 12 C 1.521770 0.000000 13 C 2.545613 1.481837 0.000000 14 C 2.895337 2.486397 1.341999 0.000000 15 C 2.486527 2.895315 2.425164 1.448041 0.000000 16 H 2.166669 1.125291 2.122391 3.230990 3.719201 17 H 1.125619 2.166834 3.258304 3.643507 3.187761 18 H 1.125181 2.166840 3.325482 3.717695 3.229202 19 H 2.191043 3.525798 3.918842 3.438180 2.133710 20 H 3.525797 2.191206 1.101050 2.133705 3.438260 21 H 3.993706 3.494244 2.137644 1.100035 2.185282 22 H 3.494252 3.993721 3.392378 2.185510 1.100027 23 H 2.168627 1.125685 2.118038 3.183010 3.640399 16 17 18 19 20 16 H 0.000000 17 H 2.254957 0.000000 18 H 2.850526 1.801598 0.000000 19 H 4.230171 2.527732 2.487818 0.000000 20 H 2.486394 4.152400 4.231490 5.019733 0.000000 21 H 4.149218 4.707605 4.797357 4.311591 2.496218 22 H 4.798699 4.113027 4.147453 2.496043 4.311882 23 H 1.803042 2.919723 2.257945 4.154495 2.526479 21 22 23 21 H 0.000000 22 H 2.462693 0.000000 23 H 4.108133 4.704584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.057825 -0.687650 -0.242163 2 8 0 -4.443462 -0.872639 -0.417841 3 6 0 -5.089834 0.290913 0.044634 4 6 0 -4.044154 1.248663 0.525393 5 6 0 -2.838766 0.668187 0.355834 6 1 0 -4.306355 2.228083 0.926919 7 1 0 -1.838174 1.039356 0.579407 8 8 0 -6.304234 0.313049 -0.022038 9 8 0 -2.328012 -1.600291 -0.580265 10 6 0 4.199875 -0.699004 1.157908 11 6 0 3.351426 0.438173 0.730573 12 6 0 3.886475 1.267540 -0.427726 13 6 0 5.128160 0.766565 -1.062614 14 6 0 5.805802 -0.301914 -0.615270 15 6 0 5.337026 -1.045764 0.535278 16 1 0 3.091754 1.343254 -1.220799 17 1 0 2.338549 0.033206 0.452905 18 1 0 3.191055 1.110449 1.618468 19 1 0 3.831430 -1.257655 2.032276 20 1 0 5.472455 1.338791 -1.938017 21 1 0 6.729390 -0.649085 -1.101617 22 1 0 5.945583 -1.898614 0.870484 23 1 0 4.080858 2.317009 -0.069958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1836649 0.1401817 0.1371061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1165604368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.017585 -0.000516 -0.000609 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936724563650E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9979 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 -0.000082943 0.000647821 -0.000320221 2 8 -0.000028215 -0.000331930 0.000563410 3 6 0.000065450 0.000064373 -0.000114088 4 6 0.000062472 0.000038351 -0.000117671 5 6 0.000307367 -0.000248053 0.000037627 6 1 -0.000041312 0.000064538 0.000064808 7 1 -0.000049525 0.000099334 0.000028123 8 8 -0.000047753 -0.000113637 0.000002946 9 8 -0.000234864 -0.000224312 -0.000162680 10 6 -0.000015307 0.000235037 -0.000121381 11 6 -0.000059498 -0.000227246 -0.000318426 12 6 0.000079844 0.000099082 -0.000044361 13 6 -0.000054088 -0.000080084 0.000109401 14 6 0.000015882 -0.000079981 0.000076321 15 6 -0.000068243 -0.000075726 -0.000023830 16 1 0.000000252 0.000150380 -0.000012847 17 1 0.000067706 -0.000015145 0.000448208 18 1 0.000072465 0.000010599 -0.000064162 19 1 -0.000024039 -0.000107009 0.000043421 20 1 0.000019430 0.000087197 -0.000047122 21 1 -0.000003594 -0.000002313 0.000002731 22 1 0.000024417 0.000019544 -0.000018685 23 1 -0.000005904 -0.000010821 -0.000011522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647821 RMS 0.000165035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280863 RMS 0.000082564 Search for a saddle point. Step number 118 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00126 0.00004 0.00472 0.00692 0.00976 Eigenvalues --- 0.01332 0.01506 0.02216 0.02415 0.02776 Eigenvalues --- 0.03133 0.03538 0.03791 0.04025 0.04214 Eigenvalues --- 0.05340 0.06080 0.06771 0.07218 0.07987 Eigenvalues --- 0.09594 0.09671 0.10574 0.11492 0.11638 Eigenvalues --- 0.12376 0.13033 0.13219 0.15160 0.15567 Eigenvalues --- 0.16474 0.18376 0.21427 0.21874 0.23158 Eigenvalues --- 0.29014 0.30061 0.31880 0.32703 0.33781 Eigenvalues --- 0.34614 0.35415 0.35702 0.36054 0.36554 Eigenvalues --- 0.37000 0.37363 0.38513 0.41814 0.43926 Eigenvalues --- 0.44764 0.47022 0.50767 0.53445 0.61778 Eigenvalues --- 0.74194 0.75969 0.78842 0.89237 1.18680 Eigenvalues --- 1.34636 3.50842 4.69014 Eigenvectors required to have negative eigenvalues: D43 D44 D42 D10 D3 1 0.46392 0.46051 0.45780 -0.37260 0.25721 R4 D12 D11 D34 D35 1 -0.22335 -0.13622 -0.12779 0.06773 0.06659 RFO step: Lambda0=3.442677380D-06 Lambda=-7.62378163D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02002611 RMS(Int)= 0.00934225 Iteration 2 RMS(Cart)= 0.00032152 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00001603 RMS(Int)= 0.00002166 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66249 0.00008 0.00000 0.00009 0.00011 2.66260 R2 2.83073 -0.00015 0.00000 -0.00051 -0.00049 2.83024 R3 2.29884 -0.00021 0.00000 -0.00001 -0.00001 2.29882 R4 10.37176 0.00005 0.00000 -0.01183 -0.01183 10.35992 R5 2.66279 0.00010 0.00000 0.00028 0.00027 2.66306 R6 2.82946 0.00013 0.00000 0.00012 0.00009 2.82955 R7 2.29872 0.00009 0.00000 0.00003 0.00003 2.29875 R8 2.54844 0.00004 0.00000 0.00020 0.00019 2.54864 R9 2.06079 0.00000 0.00000 -0.00002 -0.00002 2.06077 R10 2.06053 0.00002 0.00000 0.00005 0.00005 2.06058 R11 2.80015 -0.00007 0.00000 -0.00002 -0.00002 2.80013 R12 2.53605 -0.00003 0.00000 0.00002 0.00002 2.53608 R13 2.08073 0.00000 0.00000 0.00001 0.00001 2.08074 R14 2.87573 -0.00004 0.00000 -0.00018 -0.00018 2.87555 R15 2.12711 0.00007 0.00000 -0.00021 -0.00021 2.12691 R16 2.12628 0.00000 0.00000 0.00014 0.00014 2.12643 R17 2.80027 0.00002 0.00000 -0.00001 -0.00001 2.80025 R18 2.12649 -0.00012 0.00000 -0.00023 -0.00023 2.12626 R19 2.12724 0.00000 0.00000 0.00011 0.00011 2.12734 R20 2.53601 0.00000 0.00000 0.00010 0.00010 2.53611 R21 2.08068 0.00000 0.00000 -0.00001 -0.00001 2.08067 R22 2.73640 -0.00004 0.00000 -0.00004 -0.00004 2.73636 R23 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 R24 2.07875 0.00000 0.00000 -0.00001 -0.00001 2.07874 A1 1.88856 0.00022 0.00000 0.00058 0.00052 1.88908 A2 2.04526 -0.00028 0.00000 -0.00123 -0.00115 2.04410 A3 3.13962 0.00011 0.00000 -0.00116 -0.00118 3.13844 A4 2.34937 0.00006 0.00000 0.00064 0.00062 2.34999 A5 1.25222 -0.00018 0.00000 -0.00138 -0.00150 1.25072 A6 1.09715 0.00023 0.00000 0.00202 0.00212 1.09927 A7 1.87737 -0.00020 0.00000 -0.00054 -0.00050 1.87686 A8 1.88938 0.00005 0.00000 0.00020 0.00019 1.88957 A9 2.04315 -0.00010 0.00000 -0.00070 -0.00070 2.04246 A10 2.35065 0.00005 0.00000 0.00050 0.00050 2.35116 A11 1.88444 -0.00001 0.00000 -0.00007 -0.00008 1.88436 A12 2.12327 0.00000 0.00000 -0.00039 -0.00039 2.12288 A13 2.27547 0.00001 0.00000 0.00047 0.00047 2.27594 A14 1.88502 -0.00007 0.00000 -0.00016 -0.00013 1.88490 A15 2.12252 0.00008 0.00000 0.00072 0.00071 2.12323 A16 2.27564 -0.00001 0.00000 -0.00056 -0.00058 2.27506 A17 2.15277 0.00000 0.00000 0.00011 0.00011 2.15288 A18 2.01174 0.00001 0.00000 0.00003 0.00003 2.01177 A19 2.11866 -0.00001 0.00000 -0.00013 -0.00013 2.11853 A20 2.02244 0.00003 0.00000 -0.00044 -0.00044 2.02200 A21 1.88628 -0.00027 0.00000 0.00071 0.00071 1.88699 A22 1.88869 0.00003 0.00000 -0.00053 -0.00053 1.88816 A23 1.90149 0.00028 0.00000 0.00078 0.00078 1.90227 A24 1.90193 -0.00012 0.00000 -0.00022 -0.00022 1.90172 A25 1.85601 0.00005 0.00000 -0.00030 -0.00030 1.85571 A26 2.02247 -0.00004 0.00000 0.00026 0.00026 2.02274 A27 1.90159 0.00002 0.00000 0.00002 0.00002 1.90161 A28 1.90382 -0.00001 0.00000 -0.00025 -0.00025 1.90357 A29 1.88870 0.00000 0.00000 0.00035 0.00035 1.88904 A30 1.88248 0.00007 0.00000 -0.00024 -0.00024 1.88224 A31 1.85794 -0.00003 0.00000 -0.00017 -0.00017 1.85777 A32 2.15252 0.00003 0.00000 -0.00016 -0.00016 2.15236 A33 2.01192 -0.00003 0.00000 -0.00020 -0.00020 2.01173 A34 2.11872 0.00000 0.00000 0.00035 0.00036 2.11908 A35 2.10643 -0.00004 0.00000 -0.00022 -0.00022 2.10621 A36 2.12687 0.00002 0.00000 0.00015 0.00015 2.12702 A37 2.04989 0.00002 0.00000 0.00006 0.00006 2.04995 A38 2.10623 0.00002 0.00000 0.00009 0.00009 2.10632 A39 2.12671 0.00001 0.00000 0.00009 0.00009 2.12679 A40 2.05025 -0.00003 0.00000 -0.00018 -0.00018 2.05007 A41 2.86957 -0.00011 0.00000 -0.00670 -0.00670 2.86287 D1 -0.00491 -0.00001 0.00000 0.00172 0.00169 -0.00322 D2 3.13368 0.00009 0.00000 0.00093 0.00093 3.13462 D3 1.13555 0.00002 0.00000 -0.17377 -0.17378 0.96178 D4 0.00265 0.00005 0.00000 -0.00124 -0.00120 0.00145 D5 -3.13625 0.00001 0.00000 -0.00301 -0.00297 -3.13922 D6 -3.13520 -0.00007 0.00000 -0.00024 -0.00025 -3.13544 D7 0.00909 -0.00012 0.00000 -0.00201 -0.00202 0.00707 D8 -3.13706 -0.00005 0.00000 -0.00028 -0.00036 -3.13742 D9 0.00723 -0.00010 0.00000 -0.00206 -0.00213 0.00510 D10 -1.04577 0.00002 0.00000 0.16901 0.16900 -0.87677 D11 0.09528 0.00001 0.00000 -0.00618 -0.00620 0.08908 D12 -3.04482 -0.00001 0.00000 -0.00614 -0.00611 -3.05093 D13 0.00528 -0.00003 0.00000 -0.00158 -0.00156 0.00372 D14 -3.13565 -0.00001 0.00000 -0.00206 -0.00205 -3.13770 D15 -0.00368 0.00006 0.00000 0.00081 0.00082 -0.00286 D16 3.13602 0.00006 0.00000 0.00303 0.00301 3.13904 D17 3.13708 0.00004 0.00000 0.00142 0.00143 3.13851 D18 -0.00640 0.00004 0.00000 0.00363 0.00362 -0.00278 D19 0.00061 -0.00007 0.00000 0.00025 0.00022 0.00084 D20 3.13919 -0.00002 0.00000 0.00224 0.00221 3.14140 D21 -3.13887 -0.00006 0.00000 -0.00222 -0.00223 -3.14109 D22 -0.00029 -0.00001 0.00000 -0.00023 -0.00024 -0.00053 D23 -0.06257 -0.00010 0.00000 -0.00190 -0.00190 -0.06446 D24 2.07623 0.00007 0.00000 -0.00062 -0.00062 2.07561 D25 -2.20384 0.00001 0.00000 -0.00088 -0.00088 -2.20473 D26 3.08424 -0.00003 0.00000 -0.00222 -0.00222 3.08202 D27 -1.06015 0.00014 0.00000 -0.00095 -0.00095 -1.06110 D28 0.94297 0.00007 0.00000 -0.00121 -0.00121 0.94176 D29 0.00313 0.00007 0.00000 -0.00186 -0.00186 0.00127 D30 -3.13575 0.00003 0.00000 -0.00281 -0.00281 -3.13857 D31 3.13920 0.00000 0.00000 -0.00151 -0.00151 3.13769 D32 0.00031 -0.00004 0.00000 -0.00247 -0.00247 -0.00215 D33 0.09051 0.00005 0.00000 0.00427 0.00427 0.09478 D34 2.22454 0.00003 0.00000 0.00493 0.00493 2.22947 D35 -2.03709 0.00000 0.00000 0.00460 0.00460 -2.03249 D36 -2.04024 0.00017 0.00000 0.00303 0.00303 -2.03720 D37 0.09380 0.00015 0.00000 0.00369 0.00369 0.09749 D38 2.11536 0.00012 0.00000 0.00336 0.00336 2.11872 D39 2.22478 0.00003 0.00000 0.00309 0.00309 2.22787 D40 -1.92437 0.00000 0.00000 0.00374 0.00374 -1.92062 D41 0.09719 -0.00003 0.00000 0.00341 0.00341 0.10061 D42 2.46929 -0.00003 0.00000 0.03285 0.03285 2.50214 D43 -1.60277 0.00000 0.00000 0.03329 0.03329 -1.56948 D44 0.44475 0.00004 0.00000 0.03327 0.03327 0.47802 D45 -0.06900 0.00002 0.00000 -0.00330 -0.00330 -0.07231 D46 3.07895 0.00003 0.00000 -0.00307 -0.00307 3.07588 D47 -2.20985 0.00003 0.00000 -0.00378 -0.00378 -2.21364 D48 0.93810 0.00004 0.00000 -0.00355 -0.00355 0.93455 D49 2.06990 0.00003 0.00000 -0.00364 -0.00364 2.06626 D50 -1.06533 0.00004 0.00000 -0.00340 -0.00340 -1.06874 D51 0.00986 -0.00005 0.00000 -0.00042 -0.00042 0.00944 D52 -3.13439 -0.00001 0.00000 -0.00139 -0.00139 -3.13579 D53 -3.13847 -0.00006 0.00000 -0.00067 -0.00067 -3.13914 D54 0.00046 -0.00002 0.00000 -0.00164 -0.00164 -0.00118 D55 0.02632 0.00001 0.00000 0.00316 0.00316 0.02948 D56 -3.11786 0.00004 0.00000 0.00407 0.00407 -3.11379 D57 -3.11272 -0.00003 0.00000 0.00409 0.00409 -3.10863 D58 0.02628 0.00001 0.00000 0.00500 0.00500 0.03129 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.059925 0.001800 NO RMS Displacement 0.020159 0.001200 NO Predicted change in Energy=-2.269852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.627368 -1.779783 0.264710 2 8 0 -5.863779 -2.454722 0.233334 3 6 0 -6.604619 -1.933815 -0.846364 4 6 0 -5.776894 -0.883614 -1.520130 5 6 0 -4.604094 -0.791695 -0.860564 6 1 0 -6.143206 -0.337631 -2.390148 7 1 0 -3.741490 -0.149338 -1.040256 8 8 0 -7.714071 -2.397540 -1.030241 9 8 0 -3.847040 -2.092541 1.143975 10 6 0 1.671985 1.899986 1.473924 11 6 0 1.027550 1.567019 0.181849 12 6 0 1.935362 0.952566 -0.873531 13 6 0 3.318885 0.647758 -0.439048 14 6 0 3.795921 0.960545 0.775735 15 6 0 2.954485 1.619668 1.752623 16 1 0 1.466808 0.001253 -1.249650 17 1 0 0.175093 0.861467 0.387484 18 1 0 0.567582 2.506240 -0.233478 19 1 0 1.020896 2.397511 2.209402 20 1 0 3.947221 0.144552 -1.190233 21 1 0 4.829538 0.727617 1.071467 22 1 0 3.407347 1.875671 2.721865 23 1 0 1.996426 1.648410 -1.756349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408985 0.000000 3 C 2.273264 1.409232 0.000000 4 C 2.304383 2.355964 1.497335 0.000000 5 C 1.497699 2.355648 2.303636 1.348680 0.000000 6 H 3.380213 3.382722 2.268033 1.090510 2.216905 7 H 2.268494 3.382445 3.379269 2.216373 1.090411 8 O 3.403859 2.241310 1.216444 2.506914 3.504210 9 O 1.216486 2.242249 3.404539 3.504754 2.506693 10 C 7.394914 8.791490 9.411904 8.496975 7.216935 11 C 6.571610 7.979190 8.459496 7.429858 6.193995 12 C 7.199358 8.582620 9.014611 7.954152 6.768094 13 C 8.338535 9.715904 10.261888 9.286928 8.063702 14 C 8.872562 10.260023 10.916949 10.015524 8.735450 15 C 8.441247 9.832124 10.524183 9.654755 8.353175 16 H 6.527202 7.872012 8.309938 7.302560 6.134820 17 H 5.482236 6.891216 7.436429 6.489257 5.208762 18 H 6.753199 8.135814 8.457552 7.307459 6.165699 19 H 7.289341 8.651460 9.286903 8.419331 7.157949 20 H 8.907497 10.248828 10.760073 9.783883 8.608729 21 H 9.816873 11.188243 11.895429 11.036704 9.748562 22 H 9.162783 10.530853 11.290877 10.486107 9.172340 23 H 7.727344 9.087208 9.361537 8.178720 7.093900 6 7 8 9 10 6 H 0.000000 7 H 2.761504 0.000000 8 O 2.925780 4.564637 0.000000 9 O 4.565317 2.925413 4.446816 0.000000 10 C 9.000844 6.310828 10.622506 6.819734 0.000000 11 C 7.852554 5.213748 9.674856 6.170875 1.481763 12 C 8.320336 5.785209 10.215641 6.839530 2.545097 13 C 9.711280 7.130618 11.460780 7.833625 2.817768 14 C 10.511629 7.832129 12.125107 8.238434 2.425103 15 C 10.186341 7.467639 11.734580 7.772495 1.342035 16 H 7.702461 5.214681 9.491623 6.192770 3.326431 17 H 7.005283 4.289498 8.652744 5.047375 2.121216 18 H 7.600889 5.125533 9.657519 6.521890 2.121903 19 H 8.942103 6.302938 10.477950 6.707645 1.101079 20 H 10.172955 7.695787 11.936229 8.438223 3.918670 21 H 11.555027 8.870792 13.096790 9.123681 3.392132 22 H 11.056421 8.328270 12.490979 8.417990 2.137622 23 H 8.402361 6.055442 10.544700 7.520152 3.256259 11 12 13 14 15 11 C 0.000000 12 C 1.521677 0.000000 13 C 2.545735 1.481830 0.000000 14 C 2.895581 2.486328 1.342050 0.000000 15 C 2.486600 2.894878 2.425039 1.448022 0.000000 16 H 2.166509 1.125169 2.122553 3.232212 3.721033 17 H 1.125510 2.167257 3.257645 3.642932 3.188023 18 H 1.125256 2.166654 3.326542 3.718852 3.229227 19 H 2.191057 3.525420 3.918759 3.438173 2.133648 20 H 3.525691 2.191064 1.101045 2.133956 3.438297 21 H 3.993886 3.494263 2.137780 1.100034 2.185304 22 H 3.494335 3.993211 3.392192 2.185375 1.100024 23 H 2.168400 1.125742 2.117896 3.181634 3.637525 16 17 18 19 20 16 H 0.000000 17 H 2.255816 0.000000 18 H 2.848890 1.801366 0.000000 19 H 4.231540 2.528675 2.486961 0.000000 20 H 2.485258 4.151157 4.232600 5.019633 0.000000 21 H 4.150077 4.706337 4.799026 4.311519 2.496744 22 H 4.801256 4.114050 4.146797 2.496013 4.311930 23 H 1.802877 2.921054 2.257567 4.152107 2.527385 21 22 23 21 H 0.000000 22 H 2.462615 0.000000 23 H 4.107423 4.700718 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.055745 -0.692831 -0.240078 2 8 0 -4.442176 -0.871172 -0.416835 3 6 0 -5.082547 0.297074 0.042582 4 6 0 -4.032292 1.249411 0.524275 5 6 0 -2.829852 0.661891 0.357251 6 1 0 -4.290217 2.229765 0.926263 7 1 0 -1.827877 1.027397 0.584073 8 8 0 -6.296624 0.325892 -0.027564 9 8 0 -2.331282 -1.610261 -0.576697 10 6 0 4.208750 -0.725926 1.142227 11 6 0 3.346937 0.412162 0.745167 12 6 0 3.868362 1.272633 -0.396414 13 6 0 5.108600 0.795518 -1.052151 14 6 0 5.798330 -0.276853 -0.633355 15 6 0 5.345027 -1.048377 0.505080 16 1 0 3.067360 1.362842 -1.181438 17 1 0 2.336141 0.004445 0.464400 18 1 0 3.185658 1.062598 1.649116 19 1 0 3.851459 -1.306747 2.006729 20 1 0 5.440919 1.389458 -1.917656 21 1 0 6.719854 -0.607002 -1.135222 22 1 0 5.965044 -1.900929 0.819385 23 1 0 4.058894 2.314298 -0.014408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1793975 0.1405557 0.1373632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.2064962348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006909 -0.000261 -0.000143 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936751162006E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9979 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 -0.000112834 0.000483276 -0.000038684 2 8 -0.000009279 -0.000133744 0.000251501 3 6 0.000063910 -0.000132663 -0.000037661 4 6 -0.000010185 0.000061078 0.000067176 5 6 0.000128904 -0.000133003 -0.000102753 6 1 0.000025403 0.000029085 0.000011740 7 1 -0.000010724 0.000014512 0.000022819 8 8 -0.000072782 -0.000020223 -0.000053921 9 8 -0.000051667 -0.000171900 -0.000138078 10 6 -0.000014708 0.000244049 -0.000062798 11 6 -0.000018155 -0.000100083 -0.000285207 12 6 0.000066907 0.000163514 -0.000152063 13 6 -0.000052909 -0.000099094 0.000172528 14 6 -0.000020022 -0.000134796 -0.000008304 15 6 -0.000064494 -0.000033892 -0.000022508 16 1 -0.000010874 0.000081875 -0.000015693 17 1 0.000091042 -0.000083497 0.000470617 18 1 0.000061118 -0.000010066 -0.000075114 19 1 -0.000023325 -0.000085418 0.000034464 20 1 0.000035021 0.000073563 -0.000015937 21 1 0.000007444 0.000048582 -0.000026482 22 1 -0.000011317 -0.000043742 0.000020321 23 1 0.000003525 -0.000017414 -0.000015963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483276 RMS 0.000121562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307801 RMS 0.000067657 Search for a saddle point. Step number 119 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 114 115 116 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00007 0.00000 0.00418 0.00698 0.00979 Eigenvalues --- 0.01340 0.01533 0.02215 0.02425 0.02739 Eigenvalues --- 0.03120 0.03538 0.03781 0.04024 0.04215 Eigenvalues --- 0.05358 0.06074 0.06769 0.07209 0.07981 Eigenvalues --- 0.09597 0.09712 0.10566 0.11496 0.11629 Eigenvalues --- 0.12393 0.12971 0.13051 0.15193 0.15565 Eigenvalues --- 0.16536 0.18396 0.21434 0.21893 0.23415 Eigenvalues --- 0.29089 0.30062 0.31887 0.32696 0.33768 Eigenvalues --- 0.34613 0.35419 0.35708 0.36050 0.36553 Eigenvalues --- 0.37000 0.37358 0.38502 0.41879 0.43938 Eigenvalues --- 0.44768 0.47036 0.50709 0.53406 0.61258 Eigenvalues --- 0.73935 0.75965 0.78844 0.88962 1.18682 Eigenvalues --- 1.34811 3.50295 4.65497 Eigenvectors required to have negative eigenvalues: D10 D3 D43 D44 D42 1 0.58175 -0.51020 -0.33127 -0.33023 -0.32922 R4 D12 D11 D35 D34 1 0.16958 0.08090 0.07794 -0.04799 -0.04792 RFO step: Lambda0=3.016474740D-06 Lambda=-1.75733457D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01314266 RMS(Int)= 0.07537497 Iteration 2 RMS(Cart)= 0.00989308 RMS(Int)= 0.06435344 Iteration 3 RMS(Cart)= 0.00971042 RMS(Int)= 0.35431621 Iteration 4 RMS(Cart)= 0.12944833 RMS(Int)= 0.33467895 Iteration 5 RMS(Cart)= 0.03395058 RMS(Int)= 0.31403629 Iteration 6 RMS(Cart)= 0.00118333 RMS(Int)= 0.29139949 Iteration 7 RMS(Cart)= 0.00046046 RMS(Int)= 0.26589697 Iteration 8 RMS(Cart)= 0.00042687 RMS(Int)= 0.24070681 Iteration 9 RMS(Cart)= 0.00039592 RMS(Int)= 0.21685709 Iteration 10 RMS(Cart)= 0.00033061 RMS(Int)= 0.19776343 Iteration 11 RMS(Cart)= 0.00019439 RMS(Int)= 0.18907854 Iteration 12 RMS(Cart)= 0.00008454 RMS(Int)= 0.18602528 Iteration 13 RMS(Cart)= 0.00006785 RMS(Int)= 0.18363009 Iteration 14 RMS(Cart)= 0.00006225 RMS(Int)= 0.18146558 Iteration 15 RMS(Cart)= 0.00005992 RMS(Int)= 0.17940221 Iteration 16 RMS(Cart)= 0.00005901 RMS(Int)= 0.17738486 Iteration 17 RMS(Cart)= 0.00005878 RMS(Int)= 0.17538078 Iteration 18 RMS(Cart)= 0.00005898 RMS(Int)= 0.17336343 Iteration 19 RMS(Cart)= 0.00005961 RMS(Int)= 0.17130197 Iteration 20 RMS(Cart)= 0.00006059 RMS(Int)= 0.16914849 Iteration 21 RMS(Cart)= 0.00006203 RMS(Int)= 0.16679987 Iteration 22 RMS(Cart)= 0.00006400 RMS(Int)= 0.16392055 Iteration 23 RMS(Cart)= 0.00004894 RMS(Int)= 0.16013022 Iteration 24 RMS(Cart)= 0.00006975 RMS(Int)= 0.23863943 Iteration 25 RMS(Cart)= 0.00037739 RMS(Int)= 0.16183019 Iteration 26 RMS(Cart)= 0.00008995 RMS(Int)= 0.15957202 Iteration 27 RMS(Cart)= 0.00009038 RMS(Int)= 0.15699859 Iteration 28 RMS(Cart)= 0.00010335 RMS(Int)= 0.15252073 Iteration 29 RMS(Cart)= 0.00009679 RMS(Int)= 0.24543682 Iteration 30 RMS(Cart)= 0.00037480 RMS(Int)= 0.15501260 Iteration 31 RMS(Cart)= 0.00010921 RMS(Int)= 0.15255969 Iteration 32 RMS(Cart)= 0.00010937 RMS(Int)= 0.14939217 Iteration 33 RMS(Cart)= 0.00011216 RMS(Int)= 0.12014416 Iteration 34 RMS(Cart)= 0.00000124 RMS(Int)= 0.11358820 Iteration 35 RMS(Cart)= 0.00036796 RMS(Int)= 0.11139348 New curvilinear step failed, DQL= 4.29D+00 SP=-9.96D-01. ITry= 1 IFail=1 DXMaxC= 6.22D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01308041 RMS(Int)= 0.06778313 Iteration 2 RMS(Cart)= 0.00984624 RMS(Int)= 0.06060340 Iteration 3 RMS(Cart)= 0.00968242 RMS(Int)= 0.34916362 Iteration 4 RMS(Cart)= 0.12928280 RMS(Int)= 0.33099270 Iteration 5 RMS(Cart)= 0.01558274 RMS(Int)= 0.31064190 Iteration 6 RMS(Cart)= 0.00086216 RMS(Int)= 0.28721137 Iteration 7 RMS(Cart)= 0.00041934 RMS(Int)= 0.26174177 Iteration 8 RMS(Cart)= 0.00036899 RMS(Int)= 0.23687957 Iteration 9 RMS(Cart)= 0.00032479 RMS(Int)= 0.21427732 Iteration 10 RMS(Cart)= 0.00025409 RMS(Int)= 0.19886458 Iteration 11 RMS(Cart)= 0.00010679 RMS(Int)= 0.19425580 Iteration 12 RMS(Cart)= 0.00006780 RMS(Int)= 0.19149896 Iteration 13 RMS(Cart)= 0.00005801 RMS(Int)= 0.18922547 Iteration 14 RMS(Cart)= 0.00005330 RMS(Int)= 0.18708790 Iteration 15 RMS(Cart)= 0.00005158 RMS(Int)= 0.18503375 Iteration 16 RMS(Cart)= 0.00005199 RMS(Int)= 0.18302330 Iteration 17 RMS(Cart)= 0.00005202 RMS(Int)= 0.18101779 Iteration 18 RMS(Cart)= 0.00005228 RMS(Int)= 0.17899026 Iteration 19 RMS(Cart)= 0.00005283 RMS(Int)= 0.17690733 Iteration 20 RMS(Cart)= 0.00005405 RMS(Int)= 0.17470706 Iteration 21 RMS(Cart)= 0.00005526 RMS(Int)= 0.17225294 Iteration 22 RMS(Cart)= 0.00007667 RMS(Int)= 0.16736356 Iteration 23 RMS(Cart)= 0.00003564 RMS(Int)= 0.16503269 Iteration 24 RMS(Cart)= 0.00001054 RMS(Int)= 0.16241002 Iteration 25 RMS(Cart)= 0.00001517 RMS(Int)= 0.15138193 Iteration 26 RMS(Cart)= 0.00000861 RMS(Int)= 0.14937237 Iteration 27 RMS(Cart)= 0.00086925 RMS(Int)= 0.14389129 Iteration 28 RMS(Cart)= 0.00030454 RMS(Int)= 0.11839187 Iteration 29 RMS(Cart)= 0.00014349 RMS(Int)= 0.09962311 Iteration 30 RMS(Cart)= 0.00022039 RMS(Int)= 0.08142052 Iteration 31 RMS(Cart)= 0.00022078 RMS(Int)= 0.07536833 Iteration 32 RMS(Cart)= 0.00019714 RMS(Int)= 0.07180168 Iteration 33 RMS(Cart)= 0.00055832 RMS(Int)= 0.06446739 Iteration 34 RMS(Cart)= 0.00041323 RMS(Int)= 0.05650368 Iteration 35 RMS(Cart)= 0.00003811 RMS(Int)= 0.05418677 Iteration 36 RMS(Cart)= 0.00019775 RMS(Int)= 0.05219379 Iteration 37 RMS(Cart)= 0.00083797 RMS(Int)= 0.04340768 Iteration 38 RMS(Cart)= 0.00055236 RMS(Int)= 0.02977522 Iteration 39 RMS(Cart)= 0.00027592 RMS(Int)= 0.02629141 Iteration 40 RMS(Cart)= 0.00021296 RMS(Int)= 0.02226625 Iteration 41 RMS(Cart)= 0.00000808 RMS(Int)= 0.02073993 New curvilinear step failed, DQL= 4.23D+00 SP=-1.00D+00. ITry= 2 IFail=1 DXMaxC= 5.60D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01303040 RMS(Int)= 0.06006831 Iteration 2 RMS(Cart)= 0.00982403 RMS(Int)= 0.05442541 Iteration 3 RMS(Cart)= 0.00967192 RMS(Int)= 0.03345370 Iteration 4 RMS(Cart)= 0.00329640 RMS(Int)= 0.39332676 Iteration 5 RMS(Cart)= 0.12000610 RMS(Int)= 0.37813885 Iteration 6 RMS(Cart)= 0.00710652 RMS(Int)= 0.36190649 Iteration 7 RMS(Cart)= 0.00062602 RMS(Int)= 0.34128353 Iteration 8 RMS(Cart)= 0.00029305 RMS(Int)= 0.31868105 Iteration 9 RMS(Cart)= 0.00031666 RMS(Int)= 0.29396941 Iteration 10 RMS(Cart)= 0.00034052 RMS(Int)= 0.26853630 Iteration 11 RMS(Cart)= 0.00032413 RMS(Int)= 0.24372839 Iteration 12 RMS(Cart)= 0.00027955 RMS(Int)= 0.22101673 Iteration 13 RMS(Cart)= 0.00022204 RMS(Int)= 0.20513274 Iteration 14 RMS(Cart)= 0.00009659 RMS(Int)= 0.20021596 Iteration 15 RMS(Cart)= 0.00005836 RMS(Int)= 0.19752398 Iteration 16 RMS(Cart)= 0.00005009 RMS(Int)= 0.19523987 Iteration 17 RMS(Cart)= 0.00004785 RMS(Int)= 0.19313409 Iteration 18 RMS(Cart)= 0.00004603 RMS(Int)= 0.19109500 Iteration 19 RMS(Cart)= 0.00004462 RMS(Int)= 0.18908476 Iteration 20 RMS(Cart)= 0.00004499 RMS(Int)= 0.18707880 Iteration 21 RMS(Cart)= 0.00004546 RMS(Int)= 0.18504906 Iteration 22 RMS(Cart)= 0.00004707 RMS(Int)= 0.18295138 Iteration 23 RMS(Cart)= 0.00004664 RMS(Int)= 0.18074314 Iteration 24 RMS(Cart)= 0.00004784 RMS(Int)= 0.17826596 Iteration 25 RMS(Cart)= 0.00006387 RMS(Int)= 0.17346360 Iteration 26 RMS(Cart)= 0.00003802 RMS(Int)= 0.17111801 Iteration 27 RMS(Cart)= 0.00000905 RMS(Int)= 0.16849571 Iteration 28 RMS(Cart)= 0.00015519 RMS(Int)= 0.16586215 Iteration 29 RMS(Cart)= 0.00019956 RMS(Int)= 0.16331552 Iteration 30 RMS(Cart)= 0.00113730 RMS(Int)= 0.14941929 Iteration 31 RMS(Cart)= 0.00035979 RMS(Int)= 0.13989038 Iteration 32 RMS(Cart)= 0.00055732 RMS(Int)= 0.12473819 Iteration 33 RMS(Cart)= 0.00006509 RMS(Int)= 0.12267723 New curvilinear step failed, DQL= 3.80D+00 SP=-9.97D-01. ITry= 3 IFail=1 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01299267 RMS(Int)= 0.05226131 Iteration 2 RMS(Cart)= 0.00929499 RMS(Int)= 0.04761824 Iteration 3 RMS(Cart)= 0.00835158 RMS(Int)= 0.04147626 Iteration 4 RMS(Cart)= 0.00755283 RMS(Int)= 0.36123613 Iteration 5 RMS(Cart)= 0.09812850 RMS(Int)= 0.34753039 Iteration 6 RMS(Cart)= 0.00495092 RMS(Int)= 0.32731420 Iteration 7 RMS(Cart)= 0.00052446 RMS(Int)= 0.30442944 Iteration 8 RMS(Cart)= 0.00029443 RMS(Int)= 0.27893653 Iteration 9 RMS(Cart)= 0.00028042 RMS(Int)= 0.25388719 Iteration 10 RMS(Cart)= 0.00024221 RMS(Int)= 0.23061679 Iteration 11 RMS(Cart)= 0.00019913 RMS(Int)= 0.21312373 Iteration 12 RMS(Cart)= 0.00009889 RMS(Int)= 0.20679275 Iteration 13 RMS(Cart)= 0.00005124 RMS(Int)= 0.20391542 Iteration 14 RMS(Cart)= 0.00004271 RMS(Int)= 0.20158838 Iteration 15 RMS(Cart)= 0.00003976 RMS(Int)= 0.19945214 Iteration 16 RMS(Cart)= 0.00003870 RMS(Int)= 0.19740287 Iteration 17 RMS(Cart)= 0.00003783 RMS(Int)= 0.19539002 Iteration 18 RMS(Cart)= 0.00003783 RMS(Int)= 0.19338515 Iteration 19 RMS(Cart)= 0.00003840 RMS(Int)= 0.19135957 Iteration 20 RMS(Cart)= 0.00003862 RMS(Int)= 0.18928294 Iteration 21 RMS(Cart)= 0.00003920 RMS(Int)= 0.18710003 Iteration 22 RMS(Cart)= 0.00004016 RMS(Int)= 0.18468424 Iteration 23 RMS(Cart)= 0.00005959 RMS(Int)= 0.17963565 Iteration 24 RMS(Cart)= 0.00003053 RMS(Int)= 0.17732936 Iteration 25 RMS(Cart)= 0.00010124 RMS(Int)= 0.17460501 Iteration 26 RMS(Cart)= 0.00018074 RMS(Int)= 0.17199941 Iteration 27 RMS(Cart)= 0.00069991 RMS(Int)= 0.16865352 Iteration 28 RMS(Cart)= 0.00127543 RMS(Int)= 0.15482907 Iteration 29 RMS(Cart)= 0.00017798 RMS(Int)= 0.15156704 Iteration 30 RMS(Cart)= 0.00005782 RMS(Int)= 0.14950256 Iteration 31 RMS(Cart)= 0.00013155 RMS(Int)= 0.14729557 Iteration 32 RMS(Cart)= 0.00010702 RMS(Int)= 0.14509879 Iteration 33 RMS(Cart)= 0.00012872 RMS(Int)= 0.14185043 Iteration 34 RMS(Cart)= 0.00194744 RMS(Int)= 0.14130817 Iteration 35 RMS(Cart)= 0.00024621 RMS(Int)= 0.25867962 Iteration 36 RMS(Cart)= 0.00023809 RMS(Int)= 0.14071150 Iteration 37 RMS(Cart)= 0.00025340 RMS(Int)= 0.25510421 Iteration 38 RMS(Cart)= 0.00022939 RMS(Int)= 0.14513030 Iteration 39 RMS(Cart)= 0.00021380 RMS(Int)= 0.13831209 Iteration 40 RMS(Cart)= 0.00021332 RMS(Int)= 0.26159792 Iteration 41 RMS(Cart)= 0.00021295 RMS(Int)= 0.13759875 Iteration 42 RMS(Cart)= 0.00020600 RMS(Int)= 0.25770237 Iteration 43 RMS(Cart)= 0.00015893 RMS(Int)= 0.14247229 Iteration 44 RMS(Cart)= 0.00018707 RMS(Int)= 0.23598684 Iteration 45 RMS(Cart)= 0.00000097 RMS(Int)= 0.23337522 ITry= 4 IFail=0 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66260 0.00008 0.00000 0.00046 0.00285 2.66544 R2 2.83024 -0.00009 0.00000 -0.00041 0.00002 2.83026 R3 2.29882 -0.00009 0.00000 -0.00004 -0.00001 2.29882 R4 10.35992 0.00005 0.00000 -0.12065 -0.08493 10.27499 R5 2.66306 0.00005 0.00000 -0.00015 -0.00054 2.66253 R6 2.82955 0.00009 0.00000 -0.00056 -0.00076 2.82879 R7 2.29875 0.00008 0.00000 0.00011 0.00009 2.29884 R8 2.54864 -0.00003 0.00000 0.00013 0.00019 2.54883 R9 2.06077 0.00000 0.00000 0.00004 -0.00001 2.06076 R10 2.06058 0.00000 0.00000 0.00007 0.00004 2.06061 R11 2.80013 -0.00005 0.00000 0.00017 0.00008 2.80021 R12 2.53608 -0.00005 0.00000 0.00009 -0.00009 2.53598 R13 2.08074 0.00000 0.00000 0.00000 0.00004 2.08078 R14 2.87555 0.00002 0.00000 -0.00037 -0.00049 2.87506 R15 2.12691 0.00011 0.00000 0.00210 0.00171 2.12861 R16 2.12643 -0.00001 0.00000 -0.00008 -0.00002 2.12641 R17 2.80025 0.00003 0.00000 0.00008 0.00004 2.80029 R18 2.12626 -0.00006 0.00000 -0.00082 -0.00062 2.12564 R19 2.12734 0.00000 0.00000 0.00037 0.00030 2.12765 R20 2.53611 -0.00006 0.00000 0.00009 0.00014 2.53624 R21 2.08067 0.00000 0.00000 -0.00013 -0.00012 2.08055 R22 2.73636 0.00000 0.00000 0.00045 0.00028 2.73664 R23 2.07876 -0.00001 0.00000 -0.00005 -0.00006 2.07870 R24 2.07874 0.00000 0.00000 -0.00001 -0.00001 2.07873 A1 1.88908 0.00010 0.00000 -0.00081 -0.00219 1.88689 A2 2.04410 -0.00013 0.00000 0.00180 0.00318 2.04729 A3 3.13844 0.00011 0.00000 0.01744 0.00314 3.14158 A4 2.34999 0.00003 0.00000 -0.00100 -0.00102 2.34897 A5 1.25072 -0.00004 0.00000 0.00936 0.00399 1.25471 A6 1.09927 0.00007 0.00000 -0.01034 -0.00498 1.09430 A7 1.87686 -0.00008 0.00000 0.00049 0.00110 1.87796 A8 1.88957 -0.00002 0.00000 -0.00014 -0.00026 1.88931 A9 2.04246 0.00005 0.00000 -0.00017 -0.00010 2.04236 A10 2.35116 -0.00004 0.00000 0.00031 0.00036 2.35152 A11 1.88436 0.00004 0.00000 -0.00014 0.00013 1.88449 A12 2.12288 0.00002 0.00000 -0.00025 -0.00032 2.12256 A13 2.27594 -0.00006 0.00000 0.00039 0.00019 2.27613 A14 1.88490 -0.00004 0.00000 0.00059 0.00122 1.88612 A15 2.12323 0.00001 0.00000 0.00190 0.00091 2.12413 A16 2.27506 0.00003 0.00000 -0.00248 -0.00214 2.27293 A17 2.15288 -0.00003 0.00000 -0.00049 -0.00034 2.15254 A18 2.01177 0.00002 0.00000 -0.00043 -0.00031 2.01145 A19 2.11853 0.00002 0.00000 0.00091 0.00065 2.11918 A20 2.02200 0.00008 0.00000 -0.00144 -0.00109 2.02092 A21 1.88699 -0.00031 0.00000 0.00092 0.00043 1.88742 A22 1.88816 0.00004 0.00000 0.00094 0.00062 1.88878 A23 1.90227 0.00024 0.00000 0.00234 0.00244 1.90471 A24 1.90172 -0.00013 0.00000 0.00053 0.00028 1.90200 A25 1.85571 0.00007 0.00000 -0.00356 -0.00292 1.85279 A26 2.02274 -0.00011 0.00000 -0.00058 -0.00063 2.02211 A27 1.90161 0.00004 0.00000 -0.00077 -0.00045 1.90116 A28 1.90357 0.00002 0.00000 0.00101 0.00068 1.90425 A29 1.88904 0.00000 0.00000 0.00281 0.00212 1.89117 A30 1.88224 0.00009 0.00000 -0.00245 -0.00168 1.88056 A31 1.85777 -0.00003 0.00000 0.00003 0.00000 1.85777 A32 2.15236 0.00005 0.00000 -0.00104 -0.00078 2.15158 A33 2.01173 -0.00001 0.00000 0.00054 0.00038 2.01211 A34 2.11908 -0.00004 0.00000 0.00046 0.00036 2.11943 A35 2.10621 0.00000 0.00000 -0.00014 -0.00011 2.10610 A36 2.12702 -0.00001 0.00000 0.00008 0.00009 2.12712 A37 2.04995 0.00001 0.00000 0.00005 0.00002 2.04997 A38 2.10632 0.00001 0.00000 -0.00023 -0.00028 2.10604 A39 2.12679 0.00000 0.00000 -0.00025 -0.00017 2.12663 A40 2.05007 0.00000 0.00000 0.00048 0.00044 2.05051 A41 2.86287 -0.00010 0.00000 -0.00457 -0.00504 2.85783 D1 -0.00322 -0.00002 0.00000 -0.00523 -0.00109 -0.00431 D2 3.13462 0.00010 0.00000 -0.00714 -0.00519 3.12943 D3 0.96178 0.00002 0.00000 -0.53131 1.45943 2.42120 D4 0.00145 0.00007 0.00000 0.00737 0.00221 0.00365 D5 -3.13922 0.00005 0.00000 -0.00003 -0.00300 3.14096 D6 -3.13544 -0.00009 0.00000 0.00975 0.00730 -3.12814 D7 0.00707 -0.00011 0.00000 0.00236 0.00209 0.00917 D8 -3.13742 -0.00003 0.00000 -0.00874 -0.00051 -3.13793 D9 0.00510 -0.00005 0.00000 -0.01613 -0.00572 -0.00062 D10 -0.87677 0.00002 0.00000 0.49680 -1.48118 -2.35795 D11 0.08908 0.00003 0.00000 -0.03436 -0.02152 0.06756 D12 -3.05093 -0.00002 0.00000 -0.01958 -0.01525 -3.06618 D13 0.00372 -0.00003 0.00000 0.00151 -0.00028 0.00343 D14 -3.13770 0.00000 0.00000 -0.00283 -0.00298 -3.14068 D15 -0.00286 0.00007 0.00000 0.00318 0.00171 -0.00115 D16 3.13904 0.00002 0.00000 0.00333 0.00314 -3.14101 D17 3.13851 0.00004 0.00000 0.00863 0.00509 -3.13959 D18 -0.00278 -0.00001 0.00000 0.00878 0.00652 0.00374 D19 0.00084 -0.00008 0.00000 -0.00625 -0.00232 -0.00149 D20 3.14140 -0.00006 0.00000 0.00201 0.00348 -3.13830 D21 -3.14109 -0.00002 0.00000 -0.00642 -0.00393 3.13816 D22 -0.00053 0.00000 0.00000 0.00184 0.00188 0.00134 D23 -0.06446 -0.00009 0.00000 -0.03490 -0.02454 -0.08901 D24 2.07561 0.00004 0.00000 -0.03211 -0.02176 2.05385 D25 -2.20473 -0.00001 0.00000 -0.03533 -0.02464 -2.22937 D26 3.08202 -0.00002 0.00000 -0.03308 -0.02338 3.05864 D27 -1.06110 0.00012 0.00000 -0.03029 -0.02059 -1.08169 D28 0.94176 0.00006 0.00000 -0.03351 -0.02347 0.91828 D29 0.00127 0.00007 0.00000 0.00334 0.00247 0.00375 D30 -3.13857 0.00006 0.00000 0.00364 0.00252 -3.13605 D31 3.13769 0.00000 0.00000 0.00140 0.00123 3.13892 D32 -0.00215 -0.00001 0.00000 0.00171 0.00127 -0.00088 D33 0.09478 0.00004 0.00000 0.04832 0.03384 0.12862 D34 2.22947 0.00000 0.00000 0.05101 0.03584 2.26531 D35 -2.03249 -0.00001 0.00000 0.05117 0.03597 -1.99652 D36 -2.03720 0.00020 0.00000 0.04629 0.03212 -2.00508 D37 0.09749 0.00015 0.00000 0.04897 0.03412 0.13161 D38 2.11872 0.00014 0.00000 0.04914 0.03425 2.15296 D39 2.22787 0.00005 0.00000 0.04896 0.03411 2.26198 D40 -1.92062 0.00000 0.00000 0.05164 0.03611 -1.88451 D41 0.10061 -0.00001 0.00000 0.05181 0.03624 0.13684 D42 2.50214 -0.00004 0.00000 0.30105 0.21044 2.71258 D43 -1.56948 0.00002 0.00000 0.30142 0.21100 -1.35848 D44 0.47802 0.00003 0.00000 0.30132 0.21099 0.68902 D45 -0.07231 0.00002 0.00000 -0.03539 -0.02472 -0.09703 D46 3.07588 0.00002 0.00000 -0.02743 -0.01910 3.05679 D47 -2.21364 0.00004 0.00000 -0.03619 -0.02536 -2.23900 D48 0.93455 0.00005 0.00000 -0.02822 -0.01973 0.91482 D49 2.06626 0.00004 0.00000 -0.03638 -0.02557 2.04068 D50 -1.06874 0.00004 0.00000 -0.02842 -0.01995 -1.08868 D51 0.00944 -0.00003 0.00000 0.00379 0.00262 0.01206 D52 -3.13579 0.00001 0.00000 0.00346 0.00247 -3.13332 D53 -3.13914 -0.00004 0.00000 -0.00465 -0.00334 3.14070 D54 -0.00118 0.00000 0.00000 -0.00498 -0.00350 -0.00468 D55 0.02948 -0.00001 0.00000 0.01391 0.00968 0.03916 D56 -3.11379 0.00000 0.00000 0.01362 0.00964 -3.10415 D57 -3.10863 -0.00005 0.00000 0.01424 0.00982 -3.09881 D58 0.03129 -0.00004 0.00000 0.01395 0.00978 0.04107 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.429351 0.001800 NO RMS Displacement 0.134791 0.001200 NO Predicted change in Energy= 2.442212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.629811 -1.668806 0.339795 2 8 0 -5.863829 -2.350801 0.300188 3 6 0 -6.526007 -1.965039 -0.882117 4 6 0 -5.651304 -0.995783 -1.614399 5 6 0 -4.526647 -0.821124 -0.890622 6 1 0 -5.956026 -0.555787 -2.564531 7 1 0 -3.654381 -0.196124 -1.084444 8 8 0 -7.619289 -2.456833 -1.088821 9 8 0 -3.914388 -1.865338 1.303835 10 6 0 1.719174 1.913804 1.522203 11 6 0 0.996773 1.636835 0.258411 12 6 0 1.826085 1.015626 -0.855611 13 6 0 3.202595 0.609221 -0.486923 14 6 0 3.749487 0.864089 0.711929 15 6 0 2.994454 1.555081 1.736453 16 1 0 1.284975 0.113386 -1.253636 17 1 0 0.127186 0.960221 0.492543 18 1 0 0.551847 2.601999 -0.111288 19 1 0 1.132858 2.437342 2.293285 20 1 0 3.765351 0.085583 -1.275127 21 1 0 4.776953 0.558290 0.958521 22 1 0 3.505672 1.768696 2.686751 23 1 0 1.900810 1.745051 -1.710018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410491 0.000000 3 C 2.275167 1.408948 0.000000 4 C 2.305490 2.355182 1.496930 0.000000 5 C 1.497710 2.354994 2.303488 1.348782 0.000000 6 H 3.381238 3.381891 2.267463 1.090506 2.217093 7 H 2.269077 3.382528 3.378791 2.215403 1.090430 8 O 3.405717 2.241033 1.216492 2.506763 3.504178 9 O 1.216481 2.245729 3.407180 3.505580 2.506170 10 C 7.385309 8.785334 9.423863 8.522202 7.232692 11 C 6.526280 7.935417 8.418225 7.391551 6.153861 12 C 7.093220 8.473693 8.868062 7.780288 6.613023 13 C 8.198747 9.569813 10.071181 9.068560 7.870835 14 C 8.761659 10.144993 10.776397 9.861328 8.596656 15 C 8.394850 9.787131 10.482716 9.616873 8.313533 16 H 6.379649 7.719584 8.091311 7.033660 5.897460 17 H 5.437291 6.847782 7.396744 6.454154 5.171508 18 H 6.729995 8.115444 8.458607 7.326832 6.173834 19 H 7.340636 8.709327 9.387351 8.548755 7.265320 20 H 8.727233 10.056773 10.501027 9.484611 8.350281 21 H 9.686588 11.050903 11.726553 10.852816 9.585358 22 H 9.138418 10.509685 11.283270 10.487728 9.166401 23 H 7.648867 9.005917 9.244536 8.034659 6.969136 6 7 8 9 10 6 H 0.000000 7 H 2.759998 0.000000 8 O 2.925430 4.564134 0.000000 9 O 4.565903 2.925364 4.449827 0.000000 10 C 9.039302 6.334153 10.636108 6.787239 0.000000 11 C 7.817801 5.176508 9.633778 6.121898 1.481805 12 C 8.121023 5.617492 10.066154 6.776149 2.544043 13 C 9.463300 6.929916 11.263931 7.744786 2.817634 14 C 10.341577 7.692091 11.979995 8.156905 2.424998 15 C 10.152109 7.431769 11.693124 7.721303 1.341985 16 H 7.389068 4.951935 9.269255 6.122857 3.336962 17 H 6.974916 4.257261 8.613062 4.997630 2.122250 18 H 7.638222 5.144792 9.659959 6.473556 2.122395 19 H 9.099972 6.423540 10.582612 6.705726 1.101102 20 H 9.827466 7.427526 11.666559 8.332799 3.918455 21 H 11.351208 8.708056 12.920890 9.029542 3.391927 22 H 11.068103 8.327592 12.484982 8.377108 2.137475 23 H 8.231277 5.917741 10.424682 7.478954 3.241716 11 12 13 14 15 11 C 0.000000 12 C 1.521415 0.000000 13 C 2.545027 1.481848 0.000000 14 C 2.894866 2.485884 1.342122 0.000000 15 C 2.486367 2.893940 2.425154 1.448170 0.000000 16 H 2.165697 1.124839 2.123905 3.240497 3.733823 17 H 1.126413 2.169527 3.246643 3.630211 3.181571 18 H 1.125246 2.166629 3.337474 3.731343 3.236744 19 H 2.190900 3.523831 3.918596 3.438395 2.134006 20 H 3.524649 2.191284 1.100981 2.134178 3.438506 21 H 3.992891 3.493973 2.137874 1.100003 2.185423 22 H 3.494109 3.992048 3.392409 2.185791 1.100019 23 H 2.168803 1.125902 2.116770 3.171676 3.620815 16 17 18 19 20 16 H 0.000000 17 H 2.259811 0.000000 18 H 2.834719 1.800107 0.000000 19 H 4.243178 2.536915 2.479245 0.000000 20 H 2.480625 4.138344 4.244230 5.019398 0.000000 21 H 4.157583 4.690311 4.813809 4.311828 2.497194 22 H 4.816450 4.108813 4.153131 2.496427 4.312398 23 H 1.802739 2.934787 2.260531 4.134665 2.533669 21 22 23 21 H 0.000000 22 H 2.463334 0.000000 23 H 4.098988 4.680568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.021802 -0.718370 -0.203555 2 8 0 -4.409382 -0.873149 -0.403933 3 6 0 -5.035180 0.319545 0.009580 4 6 0 -3.976020 1.263564 0.486873 5 6 0 -2.782324 0.648713 0.359357 6 1 0 -4.222602 2.258514 0.858994 7 1 0 -1.779051 1.001726 0.599905 8 8 0 -6.246510 0.371221 -0.089721 9 8 0 -2.307756 -1.659544 -0.493652 10 6 0 4.256212 -0.869639 1.041601 11 6 0 3.340690 0.279986 0.852053 12 6 0 3.775441 1.309122 -0.180699 13 6 0 4.966587 0.952437 -0.986814 14 6 0 5.703162 -0.147446 -0.765438 15 6 0 5.350938 -1.071859 0.292198 16 1 0 2.918778 1.506130 -0.882538 17 1 0 2.327171 -0.121774 0.568901 18 1 0 3.208293 0.791795 1.845381 19 1 0 3.975430 -1.565779 1.847192 20 1 0 5.223337 1.664025 -1.786740 21 1 0 6.588107 -0.386038 -1.373676 22 1 0 6.011294 -1.937172 0.450957 23 1 0 3.992203 2.284023 0.339146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1339820 0.1436712 0.1396526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.8614071080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999329 -0.036566 -0.001509 -0.001111 Ang= -4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936785721562E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9979 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 -0.001232481 0.000483529 -0.000614789 2 8 0.001183433 0.000076962 0.001068550 3 6 0.000367311 -0.000442114 0.000020890 4 6 0.000102479 0.000202653 0.000130179 5 6 0.000039316 0.000267067 -0.000165782 6 1 0.000111213 -0.000002042 -0.000048701 7 1 0.000130915 -0.000142493 0.000042670 8 8 -0.000108252 0.000093005 0.000011949 9 8 -0.000642940 -0.000541806 -0.000462134 10 6 -0.000201869 0.000308206 -0.000108787 11 6 -0.000558354 -0.000070427 -0.000137751 12 6 0.000004520 0.000236940 -0.000226846 13 6 0.000031068 0.000009984 0.000237956 14 6 -0.000098386 -0.000182581 0.000027360 15 6 -0.000005375 -0.000136684 -0.000036702 16 1 -0.000019476 -0.000022496 -0.000042946 17 1 0.000708239 -0.000007914 0.000413695 18 1 0.000159075 0.000016336 -0.000185142 19 1 0.000001443 -0.000154066 0.000088444 20 1 0.000016175 -0.000026705 0.000025385 21 1 0.000031168 0.000064951 -0.000030790 22 1 0.000027525 -0.000041020 -0.000013697 23 1 -0.000046746 0.000010715 0.000006990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232481 RMS 0.000333314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255695 RMS 0.000209987 Search for a saddle point. Step number 120 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00004 0.00000 0.00635 0.00918 0.01044 Eigenvalues --- 0.01246 0.01387 0.02116 0.02352 0.02938 Eigenvalues --- 0.03425 0.03546 0.03903 0.04055 0.04212 Eigenvalues --- 0.05245 0.06235 0.06795 0.06975 0.08022 Eigenvalues --- 0.09611 0.09763 0.10847 0.11448 0.11603 Eigenvalues --- 0.12297 0.13012 0.14822 0.15446 0.15964 Eigenvalues --- 0.17854 0.18495 0.21326 0.22273 0.23055 Eigenvalues --- 0.28608 0.30074 0.31681 0.32511 0.33469 Eigenvalues --- 0.34477 0.35256 0.35670 0.36015 0.36564 Eigenvalues --- 0.36995 0.37344 0.38665 0.41376 0.43867 Eigenvalues --- 0.44799 0.46923 0.50770 0.53491 0.65088 Eigenvalues --- 0.74808 0.76044 0.78908 0.86699 1.18507 Eigenvalues --- 1.32210 2.98477 4.88178 Eigenvectors required to have negative eigenvalues: D44 D43 D42 R4 D3 1 -0.51661 -0.51623 -0.51622 0.23273 0.20041 D10 D11 D12 D41 D40 1 -0.10406 0.09902 0.08710 -0.07654 -0.07615 RFO step: Lambda0=8.938251175D-06 Lambda=-2.74538408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04758582 RMS(Int)= 0.05223078 Iteration 2 RMS(Cart)= 0.06525421 RMS(Int)= 0.03947172 Iteration 3 RMS(Cart)= 0.00339811 RMS(Int)= 0.01525012 Iteration 4 RMS(Cart)= 0.00110278 RMS(Int)= 0.00048212 Iteration 5 RMS(Cart)= 0.00026779 RMS(Int)= 0.00047916 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00047916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66544 -0.00126 0.00000 -0.00181 -0.00201 2.66344 R2 2.83026 -0.00008 0.00000 -0.00163 -0.00186 2.82841 R3 2.29882 -0.00066 0.00000 -0.00015 -0.00015 2.29866 R4 10.27499 0.00005 0.00000 0.08324 0.08324 10.35823 R5 2.66253 0.00003 0.00000 0.00082 0.00093 2.66346 R6 2.82879 0.00026 0.00000 0.00145 0.00172 2.83051 R7 2.29884 0.00006 0.00000 -0.00002 -0.00002 2.29881 R8 2.54883 -0.00036 0.00000 0.00006 0.00011 2.54894 R9 2.06076 0.00001 0.00000 0.00003 0.00003 2.06078 R10 2.06061 0.00002 0.00000 -0.00006 -0.00006 2.06055 R11 2.80021 -0.00009 0.00000 -0.00008 -0.00009 2.80011 R12 2.53598 0.00005 0.00000 0.00007 0.00007 2.53605 R13 2.08078 -0.00001 0.00000 -0.00007 -0.00007 2.08071 R14 2.87506 0.00000 0.00000 0.00067 0.00066 2.87572 R15 2.12861 -0.00042 0.00000 -0.00124 -0.00124 2.12737 R16 2.12641 0.00001 0.00000 0.00023 0.00023 2.12664 R17 2.80029 0.00009 0.00000 0.00016 0.00015 2.80044 R18 2.12564 0.00004 0.00000 0.00052 0.00052 2.12615 R19 2.12765 0.00000 0.00000 -0.00051 -0.00051 2.12714 R20 2.53624 -0.00011 0.00000 -0.00031 -0.00030 2.53595 R21 2.08055 0.00000 0.00000 0.00007 0.00007 2.08062 R22 2.73664 -0.00007 0.00000 -0.00015 -0.00014 2.73650 R23 2.07870 0.00000 0.00000 0.00003 0.00003 2.07874 R24 2.07873 -0.00001 0.00000 -0.00001 -0.00001 2.07873 A1 1.88689 0.00068 0.00000 0.00461 0.00530 1.89219 A2 2.04729 -0.00079 0.00000 -0.00667 -0.00757 2.03972 A3 3.14158 -0.00039 0.00000 -0.01232 -0.01220 3.12938 A4 2.34897 0.00011 0.00000 0.00208 0.00230 2.35127 A5 1.25471 -0.00039 0.00000 0.00469 0.00609 1.26080 A6 1.09430 0.00050 0.00000 -0.00270 -0.00382 1.09047 A7 1.87796 -0.00034 0.00000 -0.00317 -0.00364 1.87432 A8 1.88931 0.00011 0.00000 0.00072 0.00083 1.89014 A9 2.04236 0.00000 0.00000 0.00061 0.00054 2.04290 A10 2.35152 -0.00011 0.00000 -0.00131 -0.00137 2.35015 A11 1.88449 -0.00017 0.00000 0.00045 0.00051 1.88500 A12 2.12256 0.00018 0.00000 -0.00010 -0.00013 2.12243 A13 2.27613 -0.00002 0.00000 -0.00035 -0.00038 2.27575 A14 1.88612 -0.00029 0.00000 -0.00260 -0.00299 1.88313 A15 2.12413 0.00000 0.00000 -0.00056 -0.00037 2.12376 A16 2.27293 0.00028 0.00000 0.00319 0.00337 2.27630 A17 2.15254 -0.00011 0.00000 -0.00009 -0.00012 2.15242 A18 2.01145 0.00012 0.00000 0.00039 0.00041 2.01186 A19 2.11918 -0.00001 0.00000 -0.00031 -0.00029 2.11889 A20 2.02092 0.00017 0.00000 0.00104 0.00100 2.02192 A21 1.88742 -0.00038 0.00000 0.00113 0.00115 1.88856 A22 1.88878 0.00008 0.00000 -0.00196 -0.00195 1.88683 A23 1.90471 0.00013 0.00000 -0.00120 -0.00118 1.90353 A24 1.90200 -0.00021 0.00000 -0.00274 -0.00273 1.89927 A25 1.85279 0.00022 0.00000 0.00408 0.00408 1.85686 A26 2.02211 -0.00018 0.00000 0.00005 0.00001 2.02211 A27 1.90116 0.00009 0.00000 -0.00056 -0.00055 1.90061 A28 1.90425 -0.00001 0.00000 -0.00016 -0.00015 1.90411 A29 1.89117 -0.00003 0.00000 -0.00241 -0.00240 1.88877 A30 1.88056 0.00018 0.00000 0.00284 0.00285 1.88341 A31 1.85777 -0.00003 0.00000 0.00029 0.00028 1.85806 A32 2.15158 0.00008 0.00000 0.00058 0.00056 2.15214 A33 2.01211 -0.00001 0.00000 -0.00055 -0.00054 2.01156 A34 2.11943 -0.00007 0.00000 0.00002 0.00003 2.11946 A35 2.10610 0.00001 0.00000 0.00007 0.00007 2.10616 A36 2.12712 -0.00001 0.00000 0.00006 0.00007 2.12718 A37 2.04997 0.00000 0.00000 -0.00014 -0.00014 2.04983 A38 2.10604 0.00003 0.00000 0.00033 0.00032 2.10636 A39 2.12663 0.00003 0.00000 0.00033 0.00034 2.12696 A40 2.05051 -0.00006 0.00000 -0.00066 -0.00066 2.04986 A41 2.85783 -0.00008 0.00000 0.00856 0.00856 2.86639 D1 -0.00431 0.00011 0.00000 0.00284 0.00177 -0.00254 D2 3.12943 0.00020 0.00000 0.00565 0.00587 3.13530 D3 2.42120 0.00008 0.00000 0.34927 0.34892 2.77012 D4 0.00365 -0.00007 0.00000 -0.00229 -0.00102 0.00263 D5 3.14096 0.00000 0.00000 0.00431 0.00566 -3.13656 D6 -3.12814 -0.00018 0.00000 -0.00574 -0.00611 -3.13425 D7 0.00917 -0.00011 0.00000 0.00086 0.00057 0.00974 D8 -3.13793 0.00020 0.00000 0.00622 0.00360 -3.13433 D9 -0.00062 0.00026 0.00000 0.01282 0.01028 0.00966 D10 -2.35795 0.00008 0.00000 -0.31225 -0.31252 -2.67047 D11 0.06756 0.00014 0.00000 0.03683 0.03606 0.10363 D12 -3.06618 -0.00016 0.00000 0.02724 0.02828 -3.03790 D13 0.00343 -0.00010 0.00000 -0.00238 -0.00185 0.00159 D14 -3.14068 0.00001 0.00000 0.00347 0.00385 -3.13683 D15 -0.00115 0.00006 0.00000 0.00094 0.00122 0.00007 D16 -3.14101 0.00002 0.00000 -0.00001 -0.00038 -3.14139 D17 -3.13959 -0.00008 0.00000 -0.00640 -0.00592 3.13768 D18 0.00374 -0.00012 0.00000 -0.00735 -0.00752 -0.00378 D19 -0.00149 0.00001 0.00000 0.00081 -0.00011 -0.00160 D20 -3.13830 -0.00007 0.00000 -0.00654 -0.00757 3.13731 D21 3.13816 0.00005 0.00000 0.00187 0.00168 3.13984 D22 0.00134 -0.00002 0.00000 -0.00547 -0.00577 -0.00443 D23 -0.08901 -0.00008 0.00000 0.01654 0.01654 -0.07246 D24 2.05385 -0.00008 0.00000 0.01659 0.01659 2.07044 D25 -2.22937 0.00002 0.00000 0.02095 0.02095 -2.20842 D26 3.05864 0.00003 0.00000 0.01715 0.01715 3.07579 D27 -1.08169 0.00003 0.00000 0.01720 0.01720 -1.06449 D28 0.91828 0.00013 0.00000 0.02155 0.02156 0.93984 D29 0.00375 0.00006 0.00000 -0.00667 -0.00667 -0.00292 D30 -3.13605 0.00006 0.00000 -0.00813 -0.00813 3.13901 D31 3.13892 -0.00006 0.00000 -0.00731 -0.00730 3.13161 D32 -0.00088 -0.00006 0.00000 -0.00877 -0.00877 -0.00964 D33 0.12862 0.00002 0.00000 -0.01875 -0.01875 0.10987 D34 2.26531 -0.00008 0.00000 -0.02235 -0.02235 2.24296 D35 -1.99652 -0.00008 0.00000 -0.02240 -0.02240 -2.01892 D36 -2.00508 0.00030 0.00000 -0.02005 -0.02005 -2.02513 D37 0.13161 0.00020 0.00000 -0.02364 -0.02364 0.10797 D38 2.15296 0.00020 0.00000 -0.02370 -0.02369 2.12927 D39 2.26198 0.00008 0.00000 -0.02275 -0.02276 2.23922 D40 -1.88451 -0.00002 0.00000 -0.02635 -0.02636 -1.91087 D41 0.13684 -0.00002 0.00000 -0.02641 -0.02641 0.11044 D42 2.71258 0.00000 0.00000 -0.18241 -0.18240 2.53019 D43 -1.35848 0.00005 0.00000 -0.18114 -0.18116 -1.53964 D44 0.68902 -0.00001 0.00000 -0.18275 -0.18275 0.50626 D45 -0.09703 0.00004 0.00000 0.01320 0.01320 -0.08383 D46 3.05679 -0.00001 0.00000 0.00810 0.00809 3.06488 D47 -2.23900 0.00007 0.00000 0.01581 0.01582 -2.22318 D48 0.91482 0.00003 0.00000 0.01071 0.01071 0.92553 D49 2.04068 0.00004 0.00000 0.01524 0.01524 2.05592 D50 -1.08868 -0.00001 0.00000 0.01013 0.01013 -1.07855 D51 0.01206 -0.00004 0.00000 -0.00311 -0.00311 0.00896 D52 -3.13332 0.00000 0.00000 -0.00428 -0.00429 -3.13760 D53 3.14070 0.00001 0.00000 0.00231 0.00230 -3.14018 D54 -0.00468 0.00005 0.00000 0.00113 0.00113 -0.00355 D55 0.03916 -0.00001 0.00000 -0.00074 -0.00074 0.03842 D56 -3.10415 0.00000 0.00000 0.00066 0.00066 -3.10349 D57 -3.09881 -0.00004 0.00000 0.00039 0.00039 -3.09842 D58 0.04107 -0.00004 0.00000 0.00179 0.00179 0.04286 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.339684 0.001800 NO RMS Displacement 0.109635 0.001200 NO Predicted change in Energy= 7.011692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.631254 -1.752326 0.272892 2 8 0 -5.864534 -2.434413 0.256449 3 6 0 -6.599332 -1.949769 -0.844332 4 6 0 -5.771807 -0.915332 -1.543377 5 6 0 -4.602725 -0.799138 -0.880716 6 1 0 -6.135779 -0.396221 -2.430665 7 1 0 -3.740092 -0.161200 -1.075303 8 8 0 -7.706311 -2.421982 -1.021623 9 8 0 -3.857555 -2.036899 1.167340 10 6 0 1.686375 1.902798 1.486536 11 6 0 1.029143 1.585854 0.196887 12 6 0 1.924581 0.976240 -0.871910 13 6 0 3.303791 0.641295 -0.445639 14 6 0 3.791583 0.935690 0.769376 15 6 0 2.967065 1.604254 1.754348 16 1 0 1.439718 0.039059 -1.262395 17 1 0 0.171928 0.885462 0.401735 18 1 0 0.575545 2.533395 -0.206680 19 1 0 1.046208 2.402557 2.230020 20 1 0 3.919087 0.132114 -1.203518 21 1 0 4.821072 0.679152 1.059869 22 1 0 3.431688 1.853006 2.719896 23 1 0 1.994143 1.685991 -1.742809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409430 0.000000 3 C 2.271674 1.409442 0.000000 4 C 2.302227 2.357028 1.497839 0.000000 5 C 1.496728 2.357845 2.304716 1.348841 0.000000 6 H 3.378141 3.383546 2.268225 1.090520 2.216966 7 H 2.267924 3.384422 3.380470 2.217131 1.090396 8 O 3.402967 2.241821 1.216479 2.506897 3.505100 9 O 1.216400 2.239577 3.401728 3.502893 2.506365 10 C 7.399007 8.794359 9.430173 8.529167 7.242729 11 C 6.571858 7.980531 8.472213 7.452339 6.210262 12 C 7.192678 8.577649 9.012179 7.953823 6.764449 13 C 8.319294 9.695932 10.244238 9.273327 8.048425 14 C 8.855287 10.240180 10.904175 10.011669 8.729080 15 C 8.437760 9.826072 10.530915 9.674254 8.367890 16 H 6.513283 7.859838 8.291956 7.279828 6.112231 17 H 5.481340 6.890687 7.445884 6.508018 5.223014 18 H 6.760780 8.146670 8.484351 7.346383 6.194722 19 H 7.302532 8.663119 9.319263 8.469488 7.199860 20 H 8.879146 10.219482 10.728485 9.753259 8.578619 21 H 9.791726 11.158941 11.872777 11.023990 9.734432 22 H 9.165003 10.529496 11.304255 10.513967 9.195111 23 H 7.731815 9.095800 9.374104 8.192474 7.101953 6 7 8 9 10 6 H 0.000000 7 H 2.762528 0.000000 8 O 2.925009 4.565623 0.000000 9 O 4.563745 2.926002 4.444409 0.000000 10 C 9.045222 6.345837 10.640354 6.808690 0.000000 11 C 7.884717 5.236055 9.687914 6.160027 1.481756 12 C 8.323627 5.781320 10.213932 6.831592 2.545097 13 C 9.701663 7.117357 11.442805 7.814045 2.817929 14 C 10.515073 7.831483 12.111284 8.216080 2.425184 15 C 10.216556 7.490642 11.740424 7.757449 1.342021 16 H 7.677400 5.187055 9.474415 6.186624 3.330313 17 H 7.032238 4.310574 8.662089 5.036177 2.122572 18 H 7.653145 5.161402 9.685506 6.513670 2.120985 19 H 9.007557 6.356625 10.509803 6.699623 1.101063 20 H 10.143242 7.665866 11.904049 8.414377 3.918764 21 H 11.549583 8.863334 13.072298 9.094342 3.392003 22 H 11.096114 8.360323 12.503180 8.406834 2.137703 23 H 8.420474 6.061281 10.559089 7.521386 3.251215 11 12 13 14 15 11 C 0.000000 12 C 1.521765 0.000000 13 C 2.545399 1.481930 0.000000 14 C 2.895087 2.486194 1.341965 0.000000 15 C 2.486275 2.894548 2.424998 1.448094 0.000000 16 H 2.165791 1.125113 2.122392 3.234704 3.726039 17 H 1.125757 2.168457 3.253648 3.638623 3.187321 18 H 1.125368 2.164986 3.328734 3.721323 3.229288 19 H 2.191101 3.525321 3.918912 3.438351 2.133832 20 H 3.525092 2.191019 1.101016 2.134081 3.438388 21 H 3.993191 3.494238 2.137786 1.100021 2.185282 22 H 3.494162 3.992639 3.391933 2.185296 1.100016 23 H 2.168796 1.125634 2.118778 3.178808 3.630891 16 17 18 19 20 16 H 0.000000 17 H 2.256771 0.000000 18 H 2.843069 1.802431 0.000000 19 H 4.235320 2.531515 2.485186 0.000000 20 H 2.481813 4.145548 4.235459 5.019713 0.000000 21 H 4.151649 4.700026 4.802798 4.311493 2.497149 22 H 4.808013 4.115343 4.145520 2.496497 4.311868 23 H 1.802934 2.925813 2.256148 4.146736 2.531951 21 22 23 21 H 0.000000 22 H 2.462521 0.000000 23 H 4.106125 4.691500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.050388 -0.685927 -0.229753 2 8 0 -4.434618 -0.876529 -0.414339 3 6 0 -5.083981 0.292076 0.031996 4 6 0 -4.042098 1.253667 0.515053 5 6 0 -2.834580 0.673394 0.358350 6 1 0 -4.308871 2.234413 0.910278 7 1 0 -1.835752 1.047004 0.585776 8 8 0 -6.297875 0.313868 -0.044214 9 8 0 -2.320874 -1.602962 -0.556076 10 6 0 4.223758 -0.759840 1.121777 11 6 0 3.355417 0.388346 0.770703 12 6 0 3.864975 1.288664 -0.345337 13 6 0 5.089983 0.826954 -1.039811 14 6 0 5.783837 -0.259280 -0.666269 15 6 0 5.350837 -1.061670 0.458746 16 1 0 3.051631 1.413786 -1.112602 17 1 0 2.341797 -0.011009 0.487120 18 1 0 3.204393 1.008835 1.697330 19 1 0 3.878636 -1.367220 1.972847 20 1 0 5.407043 1.445190 -1.893914 21 1 0 6.692865 -0.578824 -1.196935 22 1 0 5.979167 -1.919091 0.741706 23 1 0 4.069467 2.313596 0.072692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1763614 0.1407062 0.1373734 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.2235183371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 0.028842 0.001276 0.000795 Ang= 3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936726475512E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9979 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 0.000087893 -0.000421083 0.001036167 2 8 -0.000046964 0.000678165 -0.000986889 3 6 -0.000156254 0.000197792 0.000301397 4 6 -0.000001564 -0.000096244 -0.000088637 5 6 -0.000538345 -0.000337472 -0.000381867 6 1 0.000030604 -0.000010624 -0.000012276 7 1 -0.000094825 0.000103392 0.000062444 8 8 0.000032400 -0.000103506 -0.000128028 9 8 0.000638168 -0.000014000 0.000179840 10 6 -0.000062479 0.000017734 -0.000028268 11 6 -0.000043451 0.000167993 -0.000495584 12 6 -0.000009616 -0.000142372 0.000121735 13 6 -0.000143444 -0.000077740 -0.000014596 14 6 -0.000006874 -0.000044992 0.000070307 15 6 0.000007077 0.000012222 -0.000015415 16 1 -0.000019236 0.000064738 -0.000112962 17 1 0.000337389 0.000056857 0.000460617 18 1 -0.000157847 -0.000074829 0.000000083 19 1 0.000028675 0.000043964 -0.000011042 20 1 0.000060854 0.000047384 0.000005067 21 1 0.000042484 0.000113658 -0.000057092 22 1 -0.000070830 -0.000186243 0.000091191 23 1 0.000086182 0.000005205 0.000003810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036167 RMS 0.000261492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740562 RMS 0.000157893 Search for a saddle point. Step number 121 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00013 -0.00002 0.00616 0.00906 0.01091 Eigenvalues --- 0.01320 0.01382 0.02084 0.02352 0.02942 Eigenvalues --- 0.03455 0.03543 0.03904 0.04044 0.04214 Eigenvalues --- 0.05262 0.06281 0.06804 0.06909 0.08020 Eigenvalues --- 0.09614 0.09873 0.10946 0.11441 0.11610 Eigenvalues --- 0.12298 0.13009 0.14761 0.15485 0.16000 Eigenvalues --- 0.18242 0.19063 0.21344 0.22287 0.24948 Eigenvalues --- 0.28496 0.30082 0.31488 0.32377 0.33338 Eigenvalues --- 0.34451 0.35209 0.35665 0.36006 0.36556 Eigenvalues --- 0.36994 0.37337 0.38720 0.41248 0.43861 Eigenvalues --- 0.44779 0.46876 0.50800 0.53530 0.65291 Eigenvalues --- 0.73498 0.76023 0.78936 0.85964 1.18452 Eigenvalues --- 1.32075 2.84361 4.89881 Eigenvectors required to have negative eigenvalues: D3 D10 D43 D44 D42 1 0.61811 -0.54792 -0.29360 -0.29255 -0.29134 R4 D11 D12 D34 D35 1 0.13624 0.06951 0.06623 -0.04803 -0.04775 RFO step: Lambda0=4.638399496D-06 Lambda=-4.64063765D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01201630 RMS(Int)= 0.06491738 New curvilinear step failed, DQL= 4.43D+00 SP=-7.23D-03. ITry= 1 IFail=1 DXMaxC= 3.87D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01183246 RMS(Int)= 0.05811350 New curvilinear step failed, DQL= 4.43D+00 SP=-4.42D-03. ITry= 2 IFail=1 DXMaxC= 3.76D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08945362 RMS(Int)= 0.02609044 Iteration 2 RMS(Cart)= 0.01991117 RMS(Int)= 0.02098789 Iteration 3 RMS(Cart)= 0.02277231 RMS(Int)= 0.01519514 Iteration 4 RMS(Cart)= 0.02957021 RMS(Int)= 0.00797827 Iteration 5 RMS(Cart)= 0.02849706 RMS(Int)= 0.00149490 Iteration 6 RMS(Cart)= 0.00041702 RMS(Int)= 0.00016502 Iteration 7 RMS(Cart)= 0.00000871 RMS(Int)= 0.00016401 Iteration 8 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016401 ITry= 3 IFail=0 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66344 0.00000 0.00000 -0.00050 -0.00035 2.66309 R2 2.82841 0.00033 0.00000 0.00162 0.00135 2.82975 R3 2.29866 0.00054 0.00000 -0.00007 -0.00005 2.29861 R4 10.35823 0.00004 0.00000 -0.17065 -0.13652 10.22171 R5 2.66346 -0.00015 0.00000 -0.00077 -0.00065 2.66281 R6 2.83051 -0.00028 0.00000 -0.00095 -0.00082 2.82968 R7 2.29881 0.00003 0.00000 -0.00001 0.00000 2.29881 R8 2.54894 -0.00003 0.00000 -0.00037 -0.00031 2.54863 R9 2.06078 -0.00001 0.00000 0.00000 0.00000 2.06078 R10 2.06055 -0.00003 0.00000 0.00018 0.00014 2.06069 R11 2.80011 -0.00004 0.00000 0.00010 0.00006 2.80017 R12 2.53605 -0.00003 0.00000 0.00011 0.00010 2.53616 R13 2.08071 0.00000 0.00000 0.00001 0.00001 2.08072 R14 2.87572 0.00003 0.00000 -0.00079 -0.00067 2.87505 R15 2.12737 -0.00017 0.00000 0.00050 0.00040 2.12778 R16 2.12664 0.00000 0.00000 -0.00009 -0.00007 2.12656 R17 2.80044 -0.00002 0.00000 -0.00006 -0.00006 2.80038 R18 2.12615 -0.00001 0.00000 -0.00038 -0.00031 2.12585 R19 2.12714 0.00001 0.00000 0.00074 0.00059 2.12773 R20 2.53595 0.00004 0.00000 0.00045 0.00038 2.53633 R21 2.08062 0.00001 0.00000 -0.00012 -0.00010 2.08052 R22 2.73650 -0.00003 0.00000 0.00016 0.00017 2.73667 R23 2.07874 0.00000 0.00000 0.00001 0.00001 2.07875 R24 2.07873 0.00001 0.00000 -0.00002 -0.00001 2.07872 A1 1.89219 -0.00074 0.00000 -0.00374 -0.00315 1.88904 A2 2.03972 0.00063 0.00000 0.00458 0.00388 2.04359 A3 3.12938 0.00038 0.00000 0.01450 0.01156 3.14094 A4 2.35127 0.00011 0.00000 -0.00085 -0.00074 2.35053 A5 1.26080 0.00039 0.00000 -0.00912 -0.00762 1.25318 A6 1.09047 -0.00027 0.00000 0.00827 0.00689 1.09736 A7 1.87432 0.00060 0.00000 0.00292 0.00245 1.87677 A8 1.89014 -0.00016 0.00000 -0.00057 -0.00049 1.88965 A9 2.04290 0.00012 0.00000 -0.00066 -0.00052 2.04238 A10 2.35015 0.00004 0.00000 0.00125 0.00101 2.35115 A11 1.88500 -0.00007 0.00000 -0.00095 -0.00077 1.88423 A12 2.12243 0.00006 0.00000 0.00039 0.00032 2.12275 A13 2.27575 0.00001 0.00000 0.00056 0.00045 2.27620 A14 1.88313 0.00038 0.00000 0.00234 0.00195 1.88508 A15 2.12376 -0.00015 0.00000 0.00133 0.00101 2.12477 A16 2.27630 -0.00022 0.00000 -0.00365 -0.00298 2.27332 A17 2.15242 0.00001 0.00000 -0.00038 -0.00041 2.15201 A18 2.01186 0.00001 0.00000 -0.00021 -0.00011 2.01175 A19 2.11889 -0.00002 0.00000 0.00058 0.00051 2.11940 A20 2.02192 0.00004 0.00000 -0.00171 -0.00151 2.02041 A21 1.88856 -0.00034 0.00000 -0.00109 -0.00082 1.88774 A22 1.88683 0.00008 0.00000 0.00325 0.00264 1.88947 A23 1.90353 0.00023 0.00000 0.00318 0.00259 1.90611 A24 1.89927 -0.00001 0.00000 0.00216 0.00177 1.90104 A25 1.85686 0.00000 0.00000 -0.00632 -0.00508 1.85178 A26 2.02211 -0.00006 0.00000 -0.00058 -0.00064 2.02148 A27 1.90061 0.00009 0.00000 0.00028 0.00027 1.90088 A28 1.90411 0.00000 0.00000 0.00046 0.00041 1.90452 A29 1.88877 -0.00001 0.00000 0.00454 0.00369 1.89245 A30 1.88341 0.00001 0.00000 -0.00468 -0.00369 1.87972 A31 1.85806 -0.00004 0.00000 0.00001 -0.00001 1.85805 A32 2.15214 0.00003 0.00000 -0.00095 -0.00085 2.15129 A33 2.01156 0.00003 0.00000 0.00126 0.00104 2.01261 A34 2.11946 -0.00007 0.00000 -0.00037 -0.00026 2.11920 A35 2.10616 0.00000 0.00000 -0.00043 -0.00037 2.10580 A36 2.12718 -0.00001 0.00000 0.00003 0.00003 2.12722 A37 2.04983 0.00001 0.00000 0.00040 0.00033 2.05016 A38 2.10636 -0.00002 0.00000 -0.00016 -0.00017 2.10620 A39 2.12696 -0.00001 0.00000 -0.00061 -0.00047 2.12649 A40 2.04986 0.00002 0.00000 0.00077 0.00064 2.05049 A41 2.86639 -0.00010 0.00000 -0.02266 -0.01813 2.84826 D1 -0.00254 -0.00008 0.00000 0.00003 0.00041 -0.00213 D2 3.13530 0.00005 0.00000 -0.00169 -0.00144 3.13386 D3 2.77012 -0.00001 0.00000 0.15316 0.12265 2.89277 D4 0.00263 0.00004 0.00000 0.00123 0.00053 0.00316 D5 -3.13656 0.00003 0.00000 -0.00779 -0.00673 3.13989 D6 -3.13425 -0.00012 0.00000 0.00337 0.00283 -3.13142 D7 0.00974 -0.00012 0.00000 -0.00566 -0.00443 0.00531 D8 -3.13433 -0.00010 0.00000 -0.00607 -0.00393 -3.13826 D9 0.00966 -0.00011 0.00000 -0.01510 -0.01119 -0.00153 D10 -2.67047 0.00000 0.00000 -0.21928 -0.17530 -2.84578 D11 0.10363 0.00002 0.00000 -0.06840 -0.05445 0.04918 D12 -3.03790 0.00001 0.00000 -0.06083 -0.04905 -3.08695 D13 0.00159 0.00008 0.00000 -0.00115 -0.00111 0.00047 D14 -3.13683 -0.00006 0.00000 -0.00878 -0.00715 3.13921 D15 0.00007 -0.00006 0.00000 0.00197 0.00148 0.00154 D16 -3.14139 -0.00007 0.00000 0.00388 0.00323 -3.13816 D17 3.13768 0.00012 0.00000 0.01151 0.00905 -3.13646 D18 -0.00378 0.00010 0.00000 0.01342 0.01080 0.00702 D19 -0.00160 0.00001 0.00000 -0.00190 -0.00119 -0.00279 D20 3.13731 0.00002 0.00000 0.00820 0.00691 -3.13896 D21 3.13984 0.00003 0.00000 -0.00403 -0.00315 3.13669 D22 -0.00443 0.00004 0.00000 0.00607 0.00495 0.00052 D23 -0.07246 -0.00002 0.00000 -0.03603 -0.02882 -0.10128 D24 2.07044 0.00004 0.00000 -0.03391 -0.02713 2.04331 D25 -2.20842 -0.00010 0.00000 -0.04021 -0.03215 -2.24057 D26 3.07579 0.00002 0.00000 -0.03433 -0.02746 3.04833 D27 -1.06449 0.00008 0.00000 -0.03221 -0.02577 -1.09026 D28 0.93984 -0.00006 0.00000 -0.03850 -0.03079 0.90905 D29 -0.00292 0.00010 0.00000 0.00861 0.00689 0.00397 D30 3.13901 0.00011 0.00000 0.01001 0.00801 -3.13617 D31 3.13161 0.00006 0.00000 0.00681 0.00545 3.13706 D32 -0.00964 0.00007 0.00000 0.00820 0.00656 -0.00308 D33 0.10987 -0.00007 0.00000 0.04565 0.03652 0.14639 D34 2.24296 -0.00005 0.00000 0.05144 0.04114 2.28411 D35 -2.01892 -0.00004 0.00000 0.05187 0.04151 -1.97741 D36 -2.02513 0.00018 0.00000 0.04579 0.03664 -1.98848 D37 0.10797 0.00020 0.00000 0.05159 0.04127 0.14924 D38 2.12927 0.00020 0.00000 0.05202 0.04164 2.17091 D39 2.23922 0.00005 0.00000 0.05041 0.04031 2.27954 D40 -1.91087 0.00007 0.00000 0.05620 0.04494 -1.86593 D41 0.11044 0.00008 0.00000 0.05663 0.04531 0.15574 D42 2.53019 -0.00001 0.00000 0.38398 0.30724 2.83743 D43 -1.53964 -0.00004 0.00000 0.38323 0.30652 -1.23311 D44 0.50626 0.00007 0.00000 0.38396 0.30716 0.81343 D45 -0.08383 0.00008 0.00000 -0.03289 -0.02631 -0.11014 D46 3.06488 0.00008 0.00000 -0.02400 -0.01920 3.04569 D47 -2.22318 0.00001 0.00000 -0.03641 -0.02912 -2.25230 D48 0.92553 0.00001 0.00000 -0.02752 -0.02201 0.90352 D49 2.05592 0.00005 0.00000 -0.03634 -0.02909 2.02684 D50 -1.07855 0.00005 0.00000 -0.02745 -0.02197 -1.10053 D51 0.00896 0.00000 0.00000 0.00526 0.00421 0.01316 D52 -3.13760 0.00001 0.00000 0.00556 0.00445 -3.13316 D53 -3.14018 0.00000 0.00000 -0.00415 -0.00332 3.13968 D54 -0.00355 0.00002 0.00000 -0.00386 -0.00308 -0.00664 D55 0.03842 -0.00009 0.00000 0.00840 0.00672 0.04514 D56 -3.10349 -0.00010 0.00000 0.00706 0.00565 -3.09784 D57 -3.09842 -0.00010 0.00000 0.00811 0.00649 -3.09193 D58 0.04286 -0.00012 0.00000 0.00678 0.00542 0.04828 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.581544 0.001800 NO RMS Displacement 0.188483 0.001200 NO Predicted change in Energy=-2.683951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630403 -1.602520 0.375952 2 8 0 -5.862379 -2.285230 0.330006 3 6 0 -6.471450 -1.979281 -0.903278 4 6 0 -5.564584 -1.057960 -1.658909 5 6 0 -4.471356 -0.836423 -0.900812 6 1 0 -5.828039 -0.679916 -2.647294 7 1 0 -3.590005 -0.224971 -1.096955 8 8 0 -7.554708 -2.486224 -1.125481 9 8 0 -3.958127 -1.739881 1.380313 10 6 0 1.743342 1.920478 1.546870 11 6 0 0.976488 1.675322 0.302874 12 6 0 1.757590 1.049421 -0.842908 13 6 0 3.126560 0.586981 -0.514134 14 6 0 3.713692 0.809599 0.672091 15 6 0 3.011739 1.518367 1.721923 16 1 0 1.174824 0.176334 -1.247403 17 1 0 0.098499 1.017307 0.555776 18 1 0 0.543141 2.654600 -0.042942 19 1 0 1.196503 2.456452 2.338103 20 1 0 3.649073 0.051188 -1.321617 21 1 0 4.734705 0.462549 0.889217 22 1 0 3.556977 1.709008 2.658080 23 1 0 1.840455 1.794388 -1.683094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.273287 1.409100 0.000000 4 C 2.304322 2.355983 1.497403 0.000000 5 C 1.497440 2.355610 2.303585 1.348679 0.000000 6 H 3.380170 3.382680 2.268021 1.090519 2.217043 7 H 2.269256 3.382982 3.379029 2.215542 1.090470 8 O 3.403939 2.241165 1.216476 2.507006 3.504194 9 O 1.216372 2.242035 3.404246 3.504652 2.506625 10 C 7.376122 8.775860 9.417757 8.517857 7.225934 11 C 6.495138 7.902962 8.383478 7.355613 6.118557 12 C 7.023166 8.399973 8.768909 7.662972 6.508420 13 C 8.109047 9.474344 9.942782 8.919210 7.739763 14 C 8.690797 10.069565 10.676927 9.747192 8.495790 15 C 8.363845 9.754729 10.442992 9.571875 8.271668 16 H 6.284924 7.620351 7.951768 6.863850 5.746752 17 H 5.409098 6.818342 7.366994 6.425112 5.142134 18 H 6.712980 8.097635 8.450889 7.327944 6.169957 19 H 7.367369 8.737495 9.432910 8.604621 7.311514 20 H 8.611981 9.932494 10.330673 9.286304 8.179628 21 H 9.603811 10.961806 11.608336 10.718220 9.468004 22 H 9.121815 10.492766 11.263041 10.464004 9.143253 23 H 7.592803 8.945921 9.161684 7.935432 6.882739 6 7 8 9 10 6 H 0.000000 7 H 2.760312 0.000000 8 O 2.925756 4.564313 0.000000 9 O 4.565272 2.926998 4.446507 0.000000 10 C 9.037636 6.327507 10.630815 6.777368 0.000000 11 C 7.781532 5.140379 9.598957 6.097124 1.481787 12 C 7.986750 5.503216 9.964915 6.737383 2.543615 13 C 9.291945 6.790522 11.131389 7.693894 2.817666 14 C 10.211837 7.585767 11.877314 8.115309 2.425195 15 C 10.102682 7.387037 11.653080 7.701423 1.342076 16 H 7.192563 4.784065 9.127367 6.076509 3.342635 17 H 6.947235 4.228455 8.583294 4.973747 2.122144 18 H 7.648110 5.146433 9.652727 6.449693 2.122951 19 H 9.167071 6.473045 10.630624 6.715414 1.101068 20 H 9.597270 7.247827 11.489197 8.269090 3.918454 21 H 11.197486 8.585939 12.797810 8.980935 3.392096 22 H 11.042304 8.301802 12.465347 8.366858 2.137471 23 H 8.115274 5.823338 10.339423 7.449770 3.233882 11 12 13 14 15 11 C 0.000000 12 C 1.521409 0.000000 13 C 2.544562 1.481898 0.000000 14 C 2.894492 2.485775 1.342168 0.000000 15 C 2.486077 2.893295 2.424998 1.448184 0.000000 16 H 2.165562 1.124950 2.124991 3.245202 3.740615 17 H 1.125970 2.170237 3.240222 3.623023 3.177723 18 H 1.125328 2.165970 3.342322 3.737338 3.240331 19 H 2.191056 3.523263 3.918583 3.438598 2.134188 20 H 3.524130 2.191653 1.100965 2.134066 3.438306 21 H 3.992344 3.493979 2.137992 1.100025 2.185581 22 H 3.493860 3.991211 3.392219 2.185783 1.100009 23 H 2.169028 1.125946 2.116214 3.166342 3.611403 16 17 18 19 20 16 H 0.000000 17 H 2.262115 0.000000 18 H 2.826933 1.799138 0.000000 19 H 4.249148 2.540363 2.476998 0.000000 20 H 2.478523 4.130928 4.249656 5.019357 0.000000 21 H 4.161708 4.681169 4.821122 4.312051 2.497119 22 H 4.824577 4.105997 4.156065 2.496577 4.312174 23 H 1.803050 2.941225 2.261213 4.125897 2.537816 21 22 23 21 H 0.000000 22 H 2.463651 0.000000 23 H 4.094785 4.668997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.001648 -0.735872 -0.181211 2 8 0 -4.388383 -0.874897 -0.390035 3 6 0 -4.998746 0.336153 -0.007444 4 6 0 -3.929199 1.272969 0.462302 5 6 0 -2.744228 0.637612 0.356938 6 1 0 -4.163627 2.278249 0.813994 7 1 0 -1.737488 0.979346 0.599463 8 8 0 -6.207898 0.405685 -0.121158 9 8 0 -2.302167 -1.693913 -0.450368 10 6 0 4.279876 -0.940304 0.978439 11 6 0 3.334137 0.197847 0.901755 12 6 0 3.715659 1.310745 -0.062913 13 6 0 4.875396 1.033036 -0.942635 14 6 0 5.638934 -0.064964 -0.829407 15 6 0 5.348048 -1.066125 0.175728 16 1 0 2.827969 1.552328 -0.710336 17 1 0 2.321450 -0.205744 0.619997 18 1 0 3.220863 0.632267 1.933652 19 1 0 4.044644 -1.696015 1.743891 20 1 0 5.086069 1.802933 -1.700923 21 1 0 6.499850 -0.244604 -1.490170 22 1 0 6.032114 -1.924325 0.250329 23 1 0 3.946366 2.243969 0.523280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1034005 0.1458736 0.1413845 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 381.3699477643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998834 -0.048212 -0.002195 -0.001383 Ang= -5.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936966066738E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9979 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 -0.000309840 0.000358180 -0.000182057 2 8 0.000121732 -0.000042984 0.000242966 3 6 0.000109521 -0.000341834 -0.000149577 4 6 -0.000162194 0.000008934 0.000101053 5 6 -0.000033855 0.000359252 -0.000111871 6 1 0.000102744 -0.000068751 -0.000035807 7 1 0.000099464 -0.000175173 0.000083278 8 8 -0.000121193 0.000122197 -0.000009223 9 8 0.000145045 -0.000226225 0.000044775 10 6 -0.000090075 0.000197457 -0.000099085 11 6 -0.000479581 0.000267254 -0.000302173 12 6 -0.000016694 0.000155116 -0.000207133 13 6 0.000074797 -0.000049929 0.000232094 14 6 -0.000192526 -0.000200957 0.000008412 15 6 -0.000066924 -0.000071429 0.000016179 16 1 0.000084318 0.000072956 -0.000001478 17 1 0.000596118 -0.000290614 0.000460988 18 1 0.000185520 0.000030033 -0.000148116 19 1 0.000011484 -0.000111016 0.000078201 20 1 -0.000024508 -0.000048350 0.000018414 21 1 0.000026931 0.000117188 -0.000046866 22 1 0.000021922 -0.000072261 0.000005086 23 1 -0.000082206 0.000010957 0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596118 RMS 0.000181421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395115 RMS 0.000095568 Search for a saddle point. Step number 122 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00013 -0.00001 0.00610 0.00900 0.01091 Eigenvalues --- 0.01363 0.01382 0.02082 0.02357 0.02944 Eigenvalues --- 0.03458 0.03543 0.03900 0.04036 0.04217 Eigenvalues --- 0.05280 0.06294 0.06822 0.06884 0.08020 Eigenvalues --- 0.09613 0.09889 0.10976 0.11434 0.11593 Eigenvalues --- 0.12299 0.13009 0.14746 0.15496 0.16001 Eigenvalues --- 0.18312 0.19259 0.21375 0.22321 0.25776 Eigenvalues --- 0.28434 0.30095 0.31366 0.32316 0.33295 Eigenvalues --- 0.34453 0.35193 0.35664 0.36000 0.36569 Eigenvalues --- 0.36994 0.37336 0.38748 0.41197 0.43887 Eigenvalues --- 0.44812 0.46868 0.50820 0.53548 0.64968 Eigenvalues --- 0.72856 0.76017 0.78945 0.85995 1.18444 Eigenvalues --- 1.32188 2.81371 4.89734 Eigenvectors required to have negative eigenvalues: D43 D44 D42 D3 D10 1 -0.43990 -0.43909 -0.43830 0.42644 -0.33579 R4 D11 D12 D34 D35 1 0.19946 0.09063 0.08138 -0.07159 -0.07128 RFO step: Lambda0=5.428421938D-06 Lambda=-3.25413994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13227472 RMS(Int)= 0.08398076 Iteration 2 RMS(Cart)= 0.00249544 RMS(Int)= 0.08199583 Iteration 3 RMS(Cart)= 0.00228737 RMS(Int)= 0.07996418 Iteration 4 RMS(Cart)= 0.00211618 RMS(Int)= 0.07786845 Iteration 5 RMS(Cart)= 0.00197288 RMS(Int)= 0.07566500 New curvilinear step failed, DQL= 4.42D+00 SP=-9.48D-01. ITry= 1 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13186086 RMS(Int)= 0.06636314 Iteration 2 RMS(Cart)= 0.00154150 RMS(Int)= 0.06429146 Iteration 3 RMS(Cart)= 0.00140582 RMS(Int)= 0.06224777 Iteration 4 RMS(Cart)= 0.00127975 RMS(Int)= 0.06022791 New curvilinear step failed, DQL= 4.44D+00 SP=-9.71D-01. ITry= 2 IFail=1 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13113054 RMS(Int)= 0.05421081 Iteration 2 RMS(Cart)= 0.00095730 RMS(Int)= 0.05110350 Iteration 3 RMS(Cart)= 0.00087067 RMS(Int)= 0.04793924 Iteration 4 RMS(Cart)= 0.00045917 RMS(Int)= 0.04543438 Iteration 5 RMS(Cart)= 0.00077462 RMS(Int)= 0.04208626 Iteration 6 RMS(Cart)= 0.00041489 RMS(Int)= 0.04001797 Iteration 7 RMS(Cart)= 0.00311004 RMS(Int)= 0.02037563 Iteration 8 RMS(Cart)= 0.00020196 RMS(Int)= 0.01844882 Iteration 9 RMS(Cart)= 0.00020314 RMS(Int)= 0.01646707 Iteration 10 RMS(Cart)= 0.00025573 RMS(Int)= 0.01392895 Iteration 11 RMS(Cart)= 0.00038375 RMS(Int)= 0.00992185 Iteration 12 RMS(Cart)= 0.00057492 RMS(Int)= 0.00388900 Iteration 13 RMS(Cart)= 0.00051307 RMS(Int)= 0.00020353 Iteration 14 RMS(Cart)= 0.00016697 RMS(Int)= 0.00014521 Iteration 15 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004747 ITry= 3 IFail=0 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 -0.00003 0.00000 0.00020 0.00016 2.66324 R2 2.82975 -0.00002 0.00000 -0.00021 -0.00018 2.82958 R3 2.29861 0.00014 0.00000 0.00028 0.00023 2.29884 R4 10.22171 0.00005 0.00000 -0.11089 -0.08871 10.13300 R5 2.66281 0.00011 0.00000 0.00016 0.00013 2.66294 R6 2.82968 0.00006 0.00000 -0.00099 -0.00078 2.82890 R7 2.29881 0.00006 0.00000 -0.00002 -0.00001 2.29879 R8 2.54863 0.00004 0.00000 0.00012 0.00010 2.54873 R9 2.06078 -0.00002 0.00000 0.00013 0.00010 2.06089 R10 2.06069 -0.00003 0.00000 -0.00007 -0.00005 2.06064 R11 2.80017 -0.00007 0.00000 0.00022 0.00017 2.80034 R12 2.53616 -0.00005 0.00000 0.00009 0.00008 2.53624 R13 2.08072 0.00000 0.00000 -0.00004 -0.00003 2.08068 R14 2.87505 -0.00003 0.00000 -0.00043 -0.00037 2.87468 R15 2.12778 -0.00015 0.00000 0.00048 0.00038 2.12816 R16 2.12656 0.00000 0.00000 -0.00010 -0.00008 2.12649 R17 2.80038 0.00005 0.00000 0.00034 0.00027 2.80065 R18 2.12585 -0.00010 0.00000 -0.00057 -0.00046 2.12539 R19 2.12773 0.00000 0.00000 0.00018 0.00014 2.12787 R20 2.53633 -0.00013 0.00000 -0.00002 0.00000 2.53633 R21 2.08052 0.00000 0.00000 -0.00010 -0.00008 2.08044 R22 2.73667 -0.00006 0.00000 0.00015 0.00014 2.73681 R23 2.07875 -0.00002 0.00000 -0.00002 -0.00002 2.07873 R24 2.07872 0.00000 0.00000 -0.00007 -0.00005 2.07866 A1 1.88904 0.00011 0.00000 -0.00105 -0.00083 1.88821 A2 2.04359 -0.00011 0.00000 0.00250 0.00198 2.04557 A3 3.14094 -0.00012 0.00000 0.00087 0.00054 3.14148 A4 2.35053 0.00001 0.00000 -0.00142 -0.00113 2.34940 A5 1.25318 0.00000 0.00000 0.00033 0.00030 1.25348 A6 1.09736 0.00000 0.00000 -0.00177 -0.00145 1.09592 A7 1.87677 -0.00004 0.00000 0.00094 0.00073 1.87750 A8 1.88965 -0.00004 0.00000 -0.00062 -0.00050 1.88915 A9 2.04238 0.00010 0.00000 0.00030 0.00024 2.04262 A10 2.35115 -0.00006 0.00000 0.00033 0.00026 2.35141 A11 1.88423 0.00005 0.00000 0.00031 0.00025 1.88448 A12 2.12275 0.00003 0.00000 0.00011 0.00009 2.12284 A13 2.27620 -0.00008 0.00000 -0.00042 -0.00033 2.27587 A14 1.88508 -0.00008 0.00000 0.00044 0.00034 1.88542 A15 2.12477 -0.00012 0.00000 0.00043 0.00035 2.12512 A16 2.27332 0.00020 0.00000 -0.00086 -0.00069 2.27263 A17 2.15201 -0.00009 0.00000 -0.00032 -0.00032 2.15170 A18 2.01175 0.00011 0.00000 0.00056 0.00047 2.01222 A19 2.11940 -0.00002 0.00000 -0.00025 -0.00017 2.11922 A20 2.02041 0.00017 0.00000 -0.00160 -0.00136 2.01905 A21 1.88774 -0.00040 0.00000 -0.00090 -0.00069 1.88705 A22 1.88947 0.00006 0.00000 0.00132 0.00108 1.89055 A23 1.90611 0.00008 0.00000 0.00316 0.00255 1.90866 A24 1.90104 -0.00018 0.00000 -0.00128 -0.00101 1.90004 A25 1.85178 0.00027 0.00000 -0.00066 -0.00054 1.85124 A26 2.02148 -0.00017 0.00000 -0.00086 -0.00078 2.02070 A27 1.90088 0.00011 0.00000 -0.00013 -0.00008 1.90079 A28 1.90452 -0.00003 0.00000 0.00010 0.00011 1.90462 A29 1.89245 -0.00007 0.00000 0.00172 0.00141 1.89386 A30 1.87972 0.00021 0.00000 -0.00053 -0.00040 1.87932 A31 1.85805 -0.00004 0.00000 -0.00026 -0.00022 1.85783 A32 2.15129 0.00004 0.00000 -0.00092 -0.00078 2.15051 A33 2.01261 -0.00002 0.00000 0.00009 0.00010 2.01270 A34 2.11920 -0.00002 0.00000 0.00078 0.00065 2.11985 A35 2.10580 0.00007 0.00000 -0.00007 -0.00007 2.10573 A36 2.12722 -0.00003 0.00000 0.00010 0.00009 2.12731 A37 2.05016 -0.00003 0.00000 -0.00003 -0.00002 2.05014 A38 2.10620 -0.00002 0.00000 -0.00041 -0.00035 2.10585 A39 2.12649 0.00006 0.00000 0.00051 0.00042 2.12691 A40 2.05049 -0.00004 0.00000 -0.00010 -0.00007 2.05042 A41 2.84826 -0.00005 0.00000 -0.01639 -0.01311 2.83515 D1 -0.00213 0.00004 0.00000 0.00699 0.00569 0.00356 D2 3.13386 0.00014 0.00000 0.01111 0.00887 -3.14045 D3 2.89277 0.00005 0.00000 0.77333 0.61869 -2.77172 D4 0.00316 -0.00003 0.00000 -0.00515 -0.00424 -0.00108 D5 3.13989 0.00007 0.00000 -0.00473 -0.00392 3.13597 D6 -3.13142 -0.00016 0.00000 -0.01033 -0.00822 -3.13964 D7 0.00531 -0.00006 0.00000 -0.00991 -0.00790 -0.00259 D8 -3.13826 0.00000 0.00000 -0.00588 -0.00445 3.14047 D9 -0.00153 0.00010 0.00000 -0.00547 -0.00413 -0.00566 D10 -2.84578 0.00005 0.00000 -0.79977 -0.63978 2.79762 D11 0.04918 0.00008 0.00000 -0.03366 -0.02685 0.02232 D12 -3.08695 -0.00005 0.00000 -0.03719 -0.02986 -3.11681 D13 0.00047 -0.00003 0.00000 -0.00626 -0.00506 -0.00459 D14 3.13921 0.00004 0.00000 -0.00530 -0.00428 3.13493 D15 0.00154 0.00001 0.00000 0.00308 0.00244 0.00398 D16 -3.13816 -0.00004 0.00000 0.00238 0.00194 -3.13622 D17 -3.13646 -0.00008 0.00000 0.00188 0.00146 -3.13501 D18 0.00702 -0.00013 0.00000 0.00117 0.00096 0.00797 D19 -0.00279 0.00001 0.00000 0.00122 0.00107 -0.00172 D20 -3.13896 -0.00010 0.00000 0.00075 0.00070 -3.13826 D21 3.13669 0.00007 0.00000 0.00201 0.00163 3.13832 D22 0.00052 -0.00004 0.00000 0.00154 0.00126 0.00178 D23 -0.10128 -0.00006 0.00000 -0.02549 -0.02039 -0.12167 D24 2.04331 -0.00014 0.00000 -0.02317 -0.01854 2.02477 D25 -2.24057 0.00000 0.00000 -0.02372 -0.01897 -2.25954 D26 3.04833 0.00004 0.00000 -0.02298 -0.01839 3.02995 D27 -1.09026 -0.00004 0.00000 -0.02066 -0.01653 -1.10680 D28 0.90905 0.00011 0.00000 -0.02122 -0.01697 0.89208 D29 0.00397 0.00005 0.00000 0.00417 0.00334 0.00731 D30 -3.13617 0.00006 0.00000 0.00323 0.00258 -3.13359 D31 3.13706 -0.00006 0.00000 0.00152 0.00122 3.13828 D32 -0.00308 -0.00005 0.00000 0.00057 0.00046 -0.00262 D33 0.14639 0.00002 0.00000 0.03352 0.02682 0.17321 D34 2.28411 -0.00011 0.00000 0.03508 0.02806 2.31216 D35 -1.97741 -0.00011 0.00000 0.03475 0.02781 -1.94960 D36 -1.98848 0.00035 0.00000 0.03336 0.02669 -1.96179 D37 0.14924 0.00022 0.00000 0.03491 0.02793 0.17716 D38 2.17091 0.00022 0.00000 0.03459 0.02768 2.19859 D39 2.27954 0.00008 0.00000 0.03312 0.02649 2.30603 D40 -1.86593 -0.00004 0.00000 0.03468 0.02773 -1.83820 D41 0.15574 -0.00004 0.00000 0.03435 0.02748 0.18323 D42 2.83743 0.00002 0.00000 0.25400 0.20323 3.04066 D43 -1.23311 0.00002 0.00000 0.25350 0.20277 -1.03034 D44 0.81343 0.00000 0.00000 0.25323 0.20258 1.01601 D45 -0.11014 0.00003 0.00000 -0.02384 -0.01907 -0.12921 D46 3.04569 -0.00001 0.00000 -0.02069 -0.01655 3.02914 D47 -2.25230 0.00006 0.00000 -0.02442 -0.01953 -2.27183 D48 0.90352 0.00002 0.00000 -0.02126 -0.01700 0.88652 D49 2.02684 0.00003 0.00000 -0.02471 -0.01978 2.00706 D50 -1.10053 -0.00001 0.00000 -0.02156 -0.01725 -1.11778 D51 0.01316 -0.00002 0.00000 0.00238 0.00190 0.01506 D52 -3.13316 0.00003 0.00000 0.00333 0.00266 -3.13049 D53 3.13968 0.00002 0.00000 -0.00098 -0.00078 3.13890 D54 -0.00664 0.00007 0.00000 -0.00002 -0.00002 -0.00665 D55 0.04514 -0.00001 0.00000 0.00859 0.00687 0.05201 D56 -3.09784 -0.00002 0.00000 0.00949 0.00760 -3.09024 D57 -3.09193 -0.00006 0.00000 0.00768 0.00614 -3.08579 D58 0.04828 -0.00007 0.00000 0.00858 0.00686 0.05514 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.427286 0.001800 NO RMS Displacement 0.132558 0.001200 NO Predicted change in Energy=-2.721838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.628498 -1.484677 0.426521 2 8 0 -5.858648 -2.169980 0.369099 3 6 0 -6.376591 -2.006243 -0.931163 4 6 0 -5.415668 -1.168888 -1.716300 5 6 0 -4.378197 -0.860777 -0.911443 6 1 0 -5.606728 -0.902429 -2.756419 7 1 0 -3.483822 -0.269679 -1.110844 8 8 0 -7.442325 -2.540530 -1.173128 9 8 0 -4.024458 -1.513771 1.482050 10 6 0 1.778756 1.925353 1.581504 11 6 0 0.948113 1.745437 0.367578 12 6 0 1.651058 1.114161 -0.824670 13 6 0 2.996196 0.552728 -0.556647 14 6 0 3.639932 0.711369 0.610337 15 6 0 3.025861 1.443399 1.698684 16 1 0 0.999715 0.297327 -1.241209 17 1 0 0.052090 1.122397 0.645474 18 1 0 0.545681 2.750935 0.062136 19 1 0 1.298602 2.480910 2.401945 20 1 0 3.451405 0.000980 -1.393539 21 1 0 4.642904 0.293566 0.782157 22 1 0 3.619253 1.584409 2.614086 23 1 0 1.757905 1.883590 -1.639830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409328 0.000000 3 C 2.274019 1.409169 0.000000 4 C 2.304570 2.355272 1.496988 0.000000 5 C 1.497348 2.354895 2.303488 1.348730 0.000000 6 H 3.380392 3.382160 2.267741 1.090574 2.216970 7 H 2.269360 3.382480 3.378765 2.215217 1.090443 8 O 3.404603 2.241384 1.216470 2.506746 3.504130 9 O 1.216492 2.243551 3.405680 3.504833 2.506061 10 C 7.349503 8.750520 9.395777 8.497622 7.203151 11 C 6.444820 7.852546 8.331454 7.302983 6.066122 12 C 6.910301 8.282894 8.613443 7.479702 6.345063 13 C 7.953214 9.310124 9.723051 8.664192 7.517018 14 C 8.557064 9.928916 10.492491 9.536902 8.311309 15 C 8.293446 9.682912 10.354816 9.473414 8.181813 16 H 6.134627 7.464438 7.733851 6.597927 5.511070 17 H 5.362153 6.771480 7.321346 6.381563 5.097491 18 H 6.696665 8.082392 8.457850 7.352927 6.183599 19 H 7.399912 8.774364 9.494879 8.681152 7.373701 20 H 8.414549 9.720959 10.041525 8.949735 7.891623 21 H 9.447091 10.794548 11.386565 10.466898 9.251003 22 H 9.068083 10.438678 11.197253 10.390510 9.075655 23 H 7.510071 8.858842 9.044502 7.796385 6.761201 6 7 8 9 10 6 H 0.000000 7 H 2.759532 0.000000 8 O 2.925680 4.564032 0.000000 9 O 4.565296 2.926286 4.448147 0.000000 10 C 9.019939 6.305682 10.609450 6.746462 0.000000 11 C 7.728939 5.088072 9.546871 6.049045 1.481875 12 C 7.776486 5.325777 9.806518 6.666217 2.542442 13 C 8.998154 6.555465 10.904633 7.597123 2.817437 14 C 9.971966 7.394105 11.686403 8.028325 2.425057 15 C 9.993620 7.294111 11.562954 7.648449 1.342119 16 H 6.883340 4.521128 8.906520 5.994875 3.350385 17 H 6.906158 4.186311 8.537599 4.926204 2.121854 18 H 7.690478 5.170772 9.660938 6.410151 2.123803 19 H 9.259551 6.540413 10.695785 6.718530 1.101051 20 H 9.204529 6.946261 11.188440 8.151810 3.918143 21 H 10.909028 8.363276 12.566145 8.881412 3.391907 22 H 10.961086 8.232036 12.398251 8.325055 2.137732 23 H 7.952766 5.691405 10.219338 7.397561 3.221673 11 12 13 14 15 11 C 0.000000 12 C 1.521215 0.000000 13 C 2.543893 1.482040 0.000000 14 C 2.893807 2.485379 1.342168 0.000000 15 C 2.485982 2.892369 2.425014 1.448258 0.000000 16 H 2.165151 1.124709 2.125980 3.251215 3.749896 17 H 1.126172 2.172116 3.230694 3.611480 3.171058 18 H 1.125288 2.165019 3.349631 3.746297 3.246419 19 H 2.191440 3.521827 3.918287 3.438453 2.134110 20 H 3.522944 2.191811 1.100921 2.134412 3.438532 21 H 3.991402 3.493768 2.138038 1.100016 2.185628 22 H 3.493954 3.989984 3.392067 2.185781 1.099981 23 H 2.168995 1.126021 2.116093 3.159016 3.598217 16 17 18 19 20 16 H 0.000000 17 H 2.266783 0.000000 18 H 2.815145 1.798903 0.000000 19 H 4.257926 2.546476 2.472754 0.000000 20 H 2.474229 4.119526 4.257284 5.018994 0.000000 21 H 4.167355 4.667036 4.831597 4.311907 2.497785 22 H 4.835479 4.100432 4.161740 2.496825 4.312364 23 H 1.802770 2.951582 2.262401 4.111411 2.544174 21 22 23 21 H 0.000000 22 H 2.463759 0.000000 23 H 4.088695 4.652949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.964089 -0.765619 -0.142435 2 8 0 -4.351552 -0.877081 -0.363174 3 6 0 -4.935192 0.363492 -0.037444 4 6 0 -3.848354 1.288338 0.414682 5 6 0 -2.679126 0.619064 0.351022 6 1 0 -4.060885 2.311792 0.725685 7 1 0 -1.667758 0.943746 0.597561 8 8 0 -6.140101 0.460466 -0.173790 9 8 0 -2.283742 -1.747480 -0.372497 10 6 0 4.311251 -1.042034 0.861666 11 6 0 3.329315 0.062248 0.972647 12 6 0 3.626020 1.295234 0.132524 13 6 0 4.721094 1.153348 -0.855972 14 6 0 5.515860 0.073864 -0.922876 15 6 0 5.323852 -1.041461 -0.019198 16 1 0 2.690157 1.598750 -0.412460 17 1 0 2.314973 -0.342004 0.697053 18 1 0 3.260056 0.366669 2.053759 19 1 0 4.151701 -1.884562 1.552321 20 1 0 4.856704 2.009602 -1.534549 21 1 0 6.329281 -0.004072 -1.659291 22 1 0 6.035382 -1.877613 -0.086531 23 1 0 3.889772 2.151601 0.814430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0472923 0.1498954 0.1446322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 382.2433147368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.030474 -0.001498 -0.000981 Ang= -3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.937177013167E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9979 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 -0.000200938 0.000249821 -0.000357361 2 8 0.000252272 -0.000287673 0.000651211 3 6 0.000066983 -0.000202110 0.000115108 4 6 0.000037192 0.000122945 -0.000141185 5 6 0.000003491 0.000449435 -0.000345646 6 1 0.000097087 -0.000051659 0.000008573 7 1 0.000138915 -0.000169343 0.000130305 8 8 -0.000090105 0.000099515 0.000029206 9 8 -0.000351947 -0.000219721 -0.000104578 10 6 -0.000084449 0.000206595 -0.000006697 11 6 -0.000500947 0.000482337 -0.000150631 12 6 -0.000038998 0.000102003 -0.000222445 13 6 -0.000026854 -0.000058771 0.000170177 14 6 -0.000164293 -0.000206313 0.000018577 15 6 -0.000073213 -0.000051717 -0.000078583 16 1 0.000050685 0.000001818 -0.000005648 17 1 0.000770699 -0.000383227 0.000305711 18 1 0.000151379 0.000040193 -0.000124291 19 1 -0.000036976 -0.000134785 0.000081271 20 1 0.000004889 -0.000047086 0.000048910 21 1 0.000028523 0.000087419 -0.000039778 22 1 0.000003153 -0.000053158 0.000009907 23 1 -0.000036547 0.000023481 0.000007888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770699 RMS 0.000213796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495441 RMS 0.000132289 Search for a saddle point. Step number 123 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00014 0.00000 0.00575 0.00866 0.01066 Eigenvalues --- 0.01372 0.01557 0.02051 0.02365 0.02937 Eigenvalues --- 0.03366 0.03541 0.03831 0.04013 0.04220 Eigenvalues --- 0.05338 0.06321 0.06813 0.06875 0.08017 Eigenvalues --- 0.09614 0.09981 0.11080 0.11425 0.11580 Eigenvalues --- 0.12309 0.13005 0.14642 0.15518 0.15992 Eigenvalues --- 0.18365 0.19570 0.21395 0.22342 0.25854 Eigenvalues --- 0.28218 0.30076 0.30876 0.32122 0.33220 Eigenvalues --- 0.34488 0.35070 0.35659 0.35956 0.36575 Eigenvalues --- 0.36994 0.37340 0.38705 0.40965 0.43968 Eigenvalues --- 0.44845 0.46760 0.50871 0.53591 0.59451 Eigenvalues --- 0.71188 0.75987 0.78926 0.86998 1.18471 Eigenvalues --- 1.33117 2.79886 4.83080 Eigenvectors required to have negative eigenvalues: D43 D44 D42 R4 D3 1 -0.51275 -0.51223 -0.51188 0.23152 0.20083 D11 D12 D10 D34 D35 1 0.10484 0.09916 -0.09635 -0.07934 -0.07906 RFO step: Lambda0=2.050128154D-05 Lambda=-2.42353351D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01311016 RMS(Int)= 0.07641160 Iteration 2 RMS(Cart)= 0.04560675 RMS(Int)= 0.07511364 Iteration 3 RMS(Cart)= 0.00246635 RMS(Int)= 0.05082606 Iteration 4 RMS(Cart)= 0.00145084 RMS(Int)= 0.02535704 Iteration 5 RMS(Cart)= 0.00138344 RMS(Int)= 0.00061554 Iteration 6 RMS(Cart)= 0.00040445 RMS(Int)= 0.00059955 Iteration 7 RMS(Cart)= 0.00001543 RMS(Int)= 0.00059953 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66324 -0.00025 0.00000 0.00020 0.00062 2.66386 R2 2.82958 0.00015 0.00000 0.00036 0.00085 2.83043 R3 2.29884 -0.00026 0.00000 0.00006 0.00006 2.29889 R4 10.13300 0.00005 0.00000 0.05052 0.05052 10.18352 R5 2.66294 0.00009 0.00000 -0.00019 -0.00042 2.66252 R6 2.82890 0.00035 0.00000 0.00030 -0.00026 2.82864 R7 2.29879 0.00003 0.00000 0.00004 0.00004 2.29884 R8 2.54873 -0.00005 0.00000 -0.00022 -0.00033 2.54840 R9 2.06089 -0.00004 0.00000 -0.00011 -0.00011 2.06077 R10 2.06064 0.00000 0.00000 -0.00006 -0.00006 2.06058 R11 2.80034 -0.00010 0.00000 -0.00011 -0.00012 2.80022 R12 2.53624 -0.00006 0.00000 0.00000 0.00000 2.53624 R13 2.08068 0.00001 0.00000 -0.00005 -0.00005 2.08064 R14 2.87468 0.00001 0.00000 0.00045 0.00045 2.87513 R15 2.12816 -0.00029 0.00000 -0.00016 -0.00016 2.12800 R16 2.12649 0.00002 0.00000 -0.00003 -0.00003 2.12646 R17 2.80065 0.00000 0.00000 -0.00014 -0.00014 2.80051 R18 2.12539 -0.00003 0.00000 0.00015 0.00015 2.12554 R19 2.12787 0.00001 0.00000 -0.00018 -0.00018 2.12769 R20 2.53633 -0.00011 0.00000 -0.00026 -0.00026 2.53607 R21 2.08044 -0.00001 0.00000 -0.00004 -0.00004 2.08040 R22 2.73681 -0.00003 0.00000 -0.00003 -0.00003 2.73678 R23 2.07873 -0.00001 0.00000 0.00001 0.00001 2.07874 R24 2.07866 0.00000 0.00000 0.00004 0.00004 2.07871 A1 1.88821 0.00039 0.00000 0.00015 -0.00130 1.88691 A2 2.04557 -0.00050 0.00000 -0.00047 0.00146 2.04703 A3 3.14148 -0.00035 0.00000 -0.00983 -0.00838 3.13310 A4 2.34940 0.00011 0.00000 0.00034 -0.00016 2.34923 A5 1.25348 -0.00007 0.00000 0.00901 0.00607 1.25955 A6 1.09592 0.00017 0.00000 -0.00868 -0.00624 1.08968 A7 1.87750 -0.00028 0.00000 -0.00007 0.00093 1.87843 A8 1.88915 0.00013 0.00000 -0.00004 -0.00029 1.88886 A9 2.04262 -0.00006 0.00000 0.00105 0.00117 2.04379 A10 2.35141 -0.00007 0.00000 -0.00100 -0.00088 2.35053 A11 1.88448 -0.00006 0.00000 0.00025 0.00013 1.88461 A12 2.12284 0.00009 0.00000 0.00137 0.00143 2.12426 A13 2.27587 -0.00003 0.00000 -0.00162 -0.00156 2.27431 A14 1.88542 -0.00019 0.00000 -0.00029 0.00053 1.88595 A15 2.12512 -0.00010 0.00000 -0.00167 -0.00209 2.12304 A16 2.27263 0.00029 0.00000 0.00198 0.00157 2.27420 A17 2.15170 -0.00016 0.00000 -0.00055 -0.00056 2.15113 A18 2.01222 0.00011 0.00000 0.00024 0.00024 2.01246 A19 2.11922 0.00005 0.00000 0.00030 0.00031 2.11953 A20 2.01905 0.00024 0.00000 0.00138 0.00137 2.02042 A21 1.88705 -0.00036 0.00000 -0.00095 -0.00095 1.88610 A22 1.89055 0.00003 0.00000 -0.00030 -0.00030 1.89025 A23 1.90866 -0.00007 0.00000 -0.00141 -0.00141 1.90726 A24 1.90004 -0.00014 0.00000 -0.00128 -0.00128 1.89876 A25 1.85124 0.00031 0.00000 0.00276 0.00276 1.85400 A26 2.02070 -0.00020 0.00000 -0.00027 -0.00028 2.02042 A27 1.90079 0.00011 0.00000 0.00036 0.00037 1.90116 A28 1.90462 0.00000 0.00000 0.00021 0.00021 1.90484 A29 1.89386 -0.00006 0.00000 -0.00108 -0.00108 1.89278 A30 1.87932 0.00019 0.00000 0.00089 0.00089 1.88021 A31 1.85783 -0.00003 0.00000 -0.00010 -0.00010 1.85773 A32 2.15051 0.00004 0.00000 0.00018 0.00018 2.15069 A33 2.01270 0.00002 0.00000 0.00093 0.00093 2.01363 A34 2.11985 -0.00006 0.00000 -0.00110 -0.00110 2.11875 A35 2.10573 0.00006 0.00000 0.00050 0.00050 2.10623 A36 2.12731 -0.00004 0.00000 -0.00026 -0.00026 2.12705 A37 2.05014 -0.00003 0.00000 -0.00024 -0.00024 2.04991 A38 2.10585 0.00002 0.00000 0.00016 0.00015 2.10600 A39 2.12691 0.00002 0.00000 0.00004 0.00004 2.12696 A40 2.05042 -0.00004 0.00000 -0.00020 -0.00020 2.05022 A41 2.83515 0.00000 0.00000 0.01023 0.01023 2.84538 D1 0.00356 -0.00007 0.00000 -0.00125 -0.00221 0.00135 D2 -3.14045 0.00004 0.00000 0.00456 0.00478 -3.13568 D3 -2.77172 0.00001 0.00000 0.59203 0.59171 -2.18002 D4 -0.00108 0.00005 0.00000 0.00098 0.00213 0.00105 D5 3.13597 0.00013 0.00000 0.00639 0.00760 -3.13961 D6 -3.13964 -0.00008 0.00000 -0.00628 -0.00661 3.13694 D7 -0.00259 0.00000 0.00000 -0.00087 -0.00113 -0.00373 D8 3.14047 -0.00008 0.00000 -0.00279 -0.00514 3.13533 D9 -0.00566 0.00000 0.00000 0.00261 0.00033 -0.00533 D10 2.79762 0.00001 0.00000 -0.56199 -0.56224 2.23538 D11 0.02232 0.00005 0.00000 0.03011 0.02943 0.05176 D12 -3.11681 0.00005 0.00000 0.02733 0.02826 -3.08855 D13 -0.00459 0.00006 0.00000 0.00106 0.00154 -0.00305 D14 3.13493 0.00008 0.00000 0.00293 0.00327 3.13820 D15 0.00398 -0.00003 0.00000 -0.00045 -0.00021 0.00378 D16 -3.13622 -0.00007 0.00000 -0.00364 -0.00398 -3.14020 D17 -3.13501 -0.00006 0.00000 -0.00280 -0.00237 -3.13738 D18 0.00797 -0.00010 0.00000 -0.00599 -0.00615 0.00182 D19 -0.00172 -0.00001 0.00000 -0.00031 -0.00114 -0.00286 D20 -3.13826 -0.00010 0.00000 -0.00632 -0.00723 3.13769 D21 3.13832 0.00004 0.00000 0.00325 0.00308 3.14139 D22 0.00178 -0.00005 0.00000 -0.00275 -0.00302 -0.00124 D23 -0.12167 -0.00001 0.00000 0.00851 0.00852 -0.11316 D24 2.02477 -0.00022 0.00000 0.00688 0.00688 2.03165 D25 -2.25954 -0.00002 0.00000 0.00947 0.00947 -2.25007 D26 3.02995 0.00010 0.00000 0.01025 0.01025 3.04020 D27 -1.10680 -0.00011 0.00000 0.00862 0.00862 -1.09818 D28 0.89208 0.00009 0.00000 0.01120 0.01120 0.90329 D29 0.00731 -0.00001 0.00000 -0.00266 -0.00265 0.00466 D30 -3.13359 0.00005 0.00000 -0.00065 -0.00064 -3.13424 D31 3.13828 -0.00013 0.00000 -0.00449 -0.00449 3.13379 D32 -0.00262 -0.00007 0.00000 -0.00248 -0.00248 -0.00511 D33 0.17321 0.00000 0.00000 -0.00954 -0.00954 0.16367 D34 2.31216 -0.00014 0.00000 -0.01087 -0.01087 2.30129 D35 -1.94960 -0.00011 0.00000 -0.01068 -0.01068 -1.96028 D36 -1.96179 0.00036 0.00000 -0.00815 -0.00815 -1.96995 D37 0.17716 0.00022 0.00000 -0.00949 -0.00949 0.16768 D38 2.19859 0.00025 0.00000 -0.00929 -0.00929 2.18929 D39 2.30603 0.00010 0.00000 -0.00997 -0.00997 2.29606 D40 -1.83820 -0.00004 0.00000 -0.01130 -0.01130 -1.84950 D41 0.18323 -0.00001 0.00000 -0.01111 -0.01111 0.17212 D42 3.04066 0.00003 0.00000 -0.10189 -0.10189 2.93877 D43 -1.03034 0.00003 0.00000 -0.10175 -0.10176 -1.13210 D44 1.01601 0.00001 0.00000 -0.10247 -0.10247 0.91353 D45 -0.12921 0.00003 0.00000 0.00572 0.00572 -0.12349 D46 3.02914 -0.00002 0.00000 0.00524 0.00524 3.03438 D47 -2.27183 0.00007 0.00000 0.00629 0.00629 -2.26554 D48 0.88652 0.00003 0.00000 0.00581 0.00581 0.89233 D49 2.00706 0.00003 0.00000 0.00650 0.00649 2.01355 D50 -1.11778 -0.00001 0.00000 0.00602 0.00602 -1.11176 D51 0.01506 -0.00001 0.00000 0.00040 0.00040 0.01546 D52 -3.13049 0.00002 0.00000 0.00222 0.00222 -3.12827 D53 3.13890 0.00004 0.00000 0.00092 0.00092 3.13982 D54 -0.00665 0.00007 0.00000 0.00275 0.00275 -0.00390 D55 0.05201 0.00001 0.00000 -0.00219 -0.00219 0.04982 D56 -3.09024 -0.00004 0.00000 -0.00411 -0.00411 -3.09435 D57 -3.08579 -0.00002 0.00000 -0.00394 -0.00394 -3.08973 D58 0.05514 -0.00007 0.00000 -0.00586 -0.00586 0.04928 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.209257 0.001800 NO RMS Displacement 0.058808 0.001200 NO Predicted change in Energy=-9.721018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.635921 -1.526957 0.406695 2 8 0 -5.863305 -2.218592 0.358788 3 6 0 -6.424608 -2.003784 -0.915543 4 6 0 -5.494191 -1.128085 -1.695314 5 6 0 -4.432647 -0.847289 -0.912445 6 1 0 -5.717462 -0.821481 -2.717744 7 1 0 -3.544931 -0.247774 -1.116257 8 8 0 -7.495928 -2.532240 -1.145455 9 8 0 -3.994487 -1.600013 1.437786 10 6 0 1.765885 1.921212 1.569498 11 6 0 0.965936 1.718186 0.338793 12 6 0 1.705412 1.093532 -0.835006 13 6 0 3.059865 0.570465 -0.538230 14 6 0 3.676518 0.752249 0.639793 15 6 0 3.022428 1.471970 1.712906 16 1 0 1.083655 0.254695 -1.253235 17 1 0 0.077380 1.078228 0.601466 18 1 0 0.552202 2.714228 0.017912 19 1 0 1.253867 2.463404 2.379515 20 1 0 3.546634 0.026720 -1.362477 21 1 0 4.687841 0.364487 0.831922 22 1 0 3.593320 1.629746 2.639834 23 1 0 1.805072 1.856680 -1.656824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409654 0.000000 3 C 2.274880 1.408944 0.000000 4 C 2.305248 2.354737 1.496853 0.000000 5 C 1.497797 2.354418 2.303345 1.348557 0.000000 6 H 3.380761 3.382047 2.268441 1.090513 2.215969 7 H 2.268468 3.381529 3.378816 2.215822 1.090412 8 O 3.405790 2.242004 1.216491 2.506182 3.503861 9 O 1.216521 2.244851 3.406857 3.505445 2.506424 10 C 7.363769 8.764036 9.416220 8.524431 7.228170 11 C 6.474285 7.882712 8.369383 7.346570 6.106715 12 C 6.972897 8.347502 8.700407 7.583535 6.438056 13 C 8.032258 9.391828 9.834854 8.797487 7.634645 14 C 8.622399 9.995653 10.585251 9.648331 8.409907 15 C 8.327668 9.716488 10.403658 9.534624 8.237086 16 H 6.216365 7.548246 7.847852 6.736140 5.635610 17 H 5.388889 6.798503 7.353636 6.417586 5.132240 18 H 6.712333 8.099854 8.473892 7.365961 6.196668 19 H 7.382723 8.755487 9.474817 8.662523 7.357590 20 H 8.514581 9.826044 10.185694 9.120355 8.039612 21 H 9.523177 10.873032 11.495602 10.596625 9.364535 22 H 9.092420 10.461388 11.233973 10.439445 9.119789 23 H 7.562638 8.914849 9.120324 7.886035 6.839203 6 7 8 9 10 6 H 0.000000 7 H 2.759310 0.000000 8 O 2.926044 4.563991 0.000000 9 O 4.565433 2.924685 4.449974 0.000000 10 C 9.050044 6.334236 10.629458 6.752648 0.000000 11 C 7.775612 5.131286 9.585002 6.068280 1.481814 12 C 7.893734 5.426261 9.894810 6.701464 2.543689 13 C 9.150369 6.680341 11.019086 7.640647 2.818053 14 C 10.099334 7.498873 11.781279 8.063142 2.425149 15 C 10.063610 7.354719 11.612051 7.664846 1.342119 16 H 7.039754 4.657795 9.021523 6.038962 3.348214 17 H 6.943071 4.222557 8.569842 4.944947 2.121028 18 H 7.700242 5.181341 9.677357 6.426593 2.123516 19 H 9.239694 6.526819 10.674305 6.703986 1.101027 20 H 9.401046 7.101146 11.337264 8.207085 3.918756 21 H 11.057892 8.482264 12.678536 8.922396 3.391937 22 H 11.018295 8.281783 12.434708 8.333732 2.137777 23 H 8.055222 5.774381 10.297219 7.426993 3.227206 11 12 13 14 15 11 C 0.000000 12 C 1.521454 0.000000 13 C 2.543810 1.481963 0.000000 14 C 2.893249 2.485309 1.342030 0.000000 15 C 2.485551 2.893026 2.425227 1.448242 0.000000 16 H 2.165690 1.124786 2.125170 3.248700 3.746810 17 H 1.126089 2.171215 3.232947 3.614074 3.172324 18 H 1.125274 2.164259 3.345652 3.741316 3.243181 19 H 2.191529 3.523292 3.918939 3.438593 2.134271 20 H 3.523546 2.192353 1.100902 2.133623 3.438244 21 H 3.991021 3.493571 2.137768 1.100021 2.185463 22 H 3.493674 3.990769 3.392160 2.185655 1.100004 23 H 2.169290 1.125927 2.116626 3.161728 3.603476 16 17 18 19 20 16 H 0.000000 17 H 2.265107 0.000000 18 H 2.819141 1.800690 0.000000 19 H 4.254907 2.542497 2.476371 0.000000 20 H 2.475919 4.122920 4.253798 5.019632 0.000000 21 H 4.165344 4.671069 4.825702 4.311921 2.496363 22 H 4.831684 4.101336 4.159204 2.497156 4.311655 23 H 1.802687 2.948013 2.260489 4.118734 2.543311 21 22 23 21 H 0.000000 22 H 2.463210 0.000000 23 H 4.090337 4.659464 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.982618 -0.750902 -0.149763 2 8 0 -4.368454 -0.878444 -0.374074 3 6 0 -4.970856 0.348125 -0.030904 4 6 0 -3.898072 1.282480 0.434588 5 6 0 -2.719065 0.631891 0.361919 6 1 0 -4.123916 2.299482 0.756956 7 1 0 -1.711400 0.968634 0.607302 8 8 0 -6.177310 0.429411 -0.163991 9 8 0 -2.286250 -1.717019 -0.397984 10 6 0 4.300272 -1.004045 0.908791 11 6 0 3.338369 0.122544 0.945035 12 6 0 3.675889 1.309148 0.054601 13 6 0 4.796854 1.105050 -0.893027 14 6 0 5.574273 0.011141 -0.887780 15 6 0 5.336733 -1.059647 0.057943 16 1 0 2.760815 1.596282 -0.533052 17 1 0 2.323181 -0.275906 0.664488 18 1 0 3.252895 0.480163 2.008540 19 1 0 4.103541 -1.814177 1.627987 20 1 0 4.967808 1.926711 -1.605511 21 1 0 6.408698 -0.111801 -1.593944 22 1 0 6.033381 -1.910852 0.046164 23 1 0 3.930436 2.195162 0.701050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726290 0.1477630 0.1428450 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 381.7507104419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012951 0.000689 0.000387 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.937105573350E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9979 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 -0.000143643 -0.000292189 -0.001106908 2 8 0.000307909 -0.000302028 0.001179090 3 6 -0.000039877 0.000242530 0.000076966 4 6 0.000336900 0.000007772 -0.000345752 5 6 0.000344904 0.000379131 0.000182870 6 1 -0.000079144 -0.000017873 -0.000009578 7 1 -0.000002538 0.000071339 0.000051671 8 8 0.000033511 -0.000037993 0.000168147 9 8 -0.000805211 -0.000057962 -0.000211790 10 6 0.000032798 0.000024848 -0.000072051 11 6 -0.000477391 0.000378209 -0.000374267 12 6 0.000008239 -0.000069218 -0.000060912 13 6 0.000022195 0.000008064 0.000070531 14 6 0.000028853 0.000044041 0.000139115 15 6 -0.000093593 -0.000147752 0.000029713 16 1 -0.000007889 0.000047227 0.000002261 17 1 0.000602182 -0.000210065 0.000275662 18 1 -0.000006488 -0.000004302 0.000001272 19 1 0.000013927 -0.000017212 0.000017277 20 1 -0.000073796 -0.000042249 -0.000046707 21 1 0.000001356 -0.000005507 0.000007786 22 1 -0.000001510 -0.000033588 0.000000886 23 1 -0.000001695 0.000034777 0.000024719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179090 RMS 0.000277904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651505 RMS 0.000163806 Search for a saddle point. Step number 124 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00012 0.00002 0.00550 0.00839 0.01045 Eigenvalues --- 0.01368 0.01658 0.02036 0.02370 0.02891 Eigenvalues --- 0.03095 0.03544 0.03785 0.04008 0.04218 Eigenvalues --- 0.05369 0.06307 0.06786 0.06930 0.08013 Eigenvalues --- 0.09613 0.09988 0.11084 0.11400 0.11556 Eigenvalues --- 0.12295 0.12974 0.14213 0.15493 0.15821 Eigenvalues --- 0.18002 0.18354 0.19621 0.21526 0.22347 Eigenvalues --- 0.28247 0.30052 0.31239 0.32150 0.33267 Eigenvalues --- 0.34512 0.35005 0.35657 0.35931 0.36571 Eigenvalues --- 0.36994 0.37350 0.38541 0.40922 0.43974 Eigenvalues --- 0.44855 0.46699 0.50817 0.53416 0.56296 Eigenvalues --- 0.71269 0.75975 0.78908 0.87507 1.18499 Eigenvalues --- 1.33239 2.87717 4.70607 Eigenvectors required to have negative eigenvalues: D43 D44 D42 D10 D3 1 0.47729 0.47646 0.47628 -0.33914 0.25032 R4 D11 D12 D34 D35 1 -0.21263 -0.09112 -0.08677 0.07565 0.07534 RFO step: Lambda0=3.456265091D-05 Lambda=-3.21406247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08000681 RMS(Int)= 0.03619489 Iteration 2 RMS(Cart)= 0.00371056 RMS(Int)= 0.01115040 Iteration 3 RMS(Cart)= 0.00054901 RMS(Int)= 0.00014418 Iteration 4 RMS(Cart)= 0.00005819 RMS(Int)= 0.00014365 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66386 -0.00050 0.00000 -0.00039 -0.00043 2.66343 R2 2.83043 0.00001 0.00000 -0.00077 -0.00082 2.82961 R3 2.29889 -0.00060 0.00000 -0.00006 -0.00006 2.29883 R4 10.18352 0.00005 0.00000 0.05254 0.05254 10.23607 R5 2.66252 0.00005 0.00000 0.00039 0.00041 2.66293 R6 2.82864 0.00038 0.00000 0.00072 0.00078 2.82942 R7 2.29884 -0.00004 0.00000 0.00000 0.00000 2.29884 R8 2.54840 0.00001 0.00000 0.00030 0.00031 2.54871 R9 2.06077 0.00002 0.00000 0.00001 0.00001 2.06078 R10 2.06058 0.00003 0.00000 -0.00001 -0.00001 2.06057 R11 2.80022 -0.00002 0.00000 0.00002 0.00002 2.80024 R12 2.53624 -0.00005 0.00000 -0.00002 -0.00001 2.53622 R13 2.08064 0.00000 0.00000 0.00003 0.00003 2.08067 R14 2.87513 -0.00005 0.00000 0.00008 0.00007 2.87520 R15 2.12800 -0.00025 0.00000 0.00007 0.00007 2.12807 R16 2.12646 0.00000 0.00000 -0.00002 -0.00002 2.12643 R17 2.80051 0.00003 0.00000 -0.00002 -0.00002 2.80048 R18 2.12554 -0.00003 0.00000 0.00011 0.00011 2.12564 R19 2.12769 0.00001 0.00000 -0.00015 -0.00015 2.12754 R20 2.53607 0.00009 0.00000 -0.00004 -0.00003 2.53604 R21 2.08040 0.00002 0.00000 0.00009 0.00009 2.08049 R22 2.73678 -0.00007 0.00000 -0.00011 -0.00011 2.73667 R23 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 R24 2.07871 0.00000 0.00000 0.00001 0.00001 2.07871 A1 1.88691 0.00063 0.00000 0.00210 0.00224 1.88915 A2 2.04703 -0.00065 0.00000 -0.00258 -0.00277 2.04426 A3 3.13310 -0.00023 0.00000 -0.00213 -0.00257 3.13053 A4 2.34923 0.00003 0.00000 0.00050 0.00054 2.34978 A5 1.25955 -0.00049 0.00000 0.00227 0.00256 1.26212 A6 1.08968 0.00052 0.00000 -0.00177 -0.00201 1.08767 A7 1.87843 -0.00043 0.00000 -0.00153 -0.00163 1.87680 A8 1.88886 0.00025 0.00000 0.00044 0.00046 1.88933 A9 2.04379 -0.00032 0.00000 -0.00047 -0.00048 2.04331 A10 2.35053 0.00007 0.00000 0.00003 0.00002 2.35055 A11 1.88461 -0.00017 0.00000 0.00017 0.00018 1.88479 A12 2.12426 0.00000 0.00000 -0.00061 -0.00062 2.12364 A13 2.27431 0.00016 0.00000 0.00045 0.00044 2.27476 A14 1.88595 -0.00027 0.00000 -0.00116 -0.00124 1.88471 A15 2.12304 0.00010 0.00000 0.00048 0.00052 2.12355 A16 2.27420 0.00017 0.00000 0.00069 0.00073 2.27493 A17 2.15113 0.00002 0.00000 0.00054 0.00052 2.15165 A18 2.01246 0.00001 0.00000 -0.00033 -0.00032 2.01214 A19 2.11953 -0.00004 0.00000 -0.00019 -0.00018 2.11935 A20 2.02042 0.00005 0.00000 0.00046 0.00043 2.02086 A21 1.88610 -0.00026 0.00000 0.00045 0.00046 1.88656 A22 1.89025 0.00005 0.00000 -0.00091 -0.00091 1.88934 A23 1.90726 0.00003 0.00000 -0.00137 -0.00136 1.90590 A24 1.89876 -0.00001 0.00000 0.00065 0.00066 1.89942 A25 1.85400 0.00015 0.00000 0.00076 0.00076 1.85476 A26 2.02042 -0.00008 0.00000 0.00063 0.00060 2.02102 A27 1.90116 0.00003 0.00000 -0.00021 -0.00021 1.90095 A28 1.90484 -0.00003 0.00000 -0.00017 -0.00016 1.90467 A29 1.89278 -0.00002 0.00000 -0.00126 -0.00125 1.89153 A30 1.88021 0.00010 0.00000 0.00095 0.00096 1.88117 A31 1.85773 0.00000 0.00000 0.00003 0.00003 1.85776 A32 2.15069 0.00004 0.00000 0.00052 0.00050 2.15119 A33 2.01363 -0.00010 0.00000 -0.00087 -0.00086 2.01277 A34 2.11875 0.00006 0.00000 0.00039 0.00040 2.11915 A35 2.10623 -0.00003 0.00000 0.00002 0.00001 2.10624 A36 2.12705 0.00002 0.00000 0.00000 0.00001 2.12706 A37 2.04991 0.00001 0.00000 -0.00002 -0.00002 2.04988 A38 2.10600 0.00000 0.00000 0.00002 0.00002 2.10602 A39 2.12696 0.00002 0.00000 0.00005 0.00005 2.12700 A40 2.05022 -0.00001 0.00000 -0.00007 -0.00006 2.05016 A41 2.84538 -0.00003 0.00000 0.00927 0.00927 2.85464 D1 0.00135 -0.00004 0.00000 -0.00152 -0.00119 0.00016 D2 -3.13568 -0.00012 0.00000 -0.00524 -0.00531 -3.14098 D3 -2.18002 -0.00003 0.00000 -0.45501 -0.45490 -2.63492 D4 0.00105 -0.00002 0.00000 0.00035 -0.00003 0.00102 D5 -3.13961 0.00000 0.00000 0.00049 0.00008 -3.13953 D6 3.13694 0.00008 0.00000 0.00499 0.00511 -3.14114 D7 -0.00373 0.00010 0.00000 0.00513 0.00522 0.00149 D8 3.13533 -0.00022 0.00000 0.00085 0.00164 3.13698 D9 -0.00533 -0.00020 0.00000 0.00099 0.00175 -0.00357 D10 2.23538 -0.00002 0.00000 0.46965 0.46974 2.70512 D11 0.05176 -0.00007 0.00000 0.01631 0.01654 0.06830 D12 -3.08855 0.00018 0.00000 0.01964 0.01932 -3.06922 D13 -0.00305 0.00008 0.00000 0.00205 0.00189 -0.00116 D14 3.13820 0.00003 0.00000 0.00279 0.00267 3.14087 D15 0.00378 -0.00010 0.00000 -0.00186 -0.00194 0.00184 D16 -3.14020 -0.00003 0.00000 -0.00081 -0.00070 -3.14090 D17 -3.13738 -0.00003 0.00000 -0.00278 -0.00292 -3.14030 D18 0.00182 0.00004 0.00000 -0.00173 -0.00168 0.00014 D19 -0.00286 0.00007 0.00000 0.00089 0.00117 -0.00169 D20 3.13769 0.00005 0.00000 0.00074 0.00105 3.13874 D21 3.14139 0.00000 0.00000 -0.00027 -0.00022 3.14118 D22 -0.00124 -0.00002 0.00000 -0.00043 -0.00034 -0.00158 D23 -0.11316 -0.00002 0.00000 0.01108 0.01108 -0.10208 D24 2.03165 -0.00014 0.00000 0.00996 0.00996 2.04161 D25 -2.25007 -0.00008 0.00000 0.01062 0.01062 -2.23945 D26 3.04020 0.00005 0.00000 0.00980 0.00979 3.04999 D27 -1.09818 -0.00008 0.00000 0.00868 0.00867 -1.08950 D28 0.90329 -0.00001 0.00000 0.00933 0.00934 0.91262 D29 0.00466 0.00004 0.00000 -0.00106 -0.00106 0.00360 D30 -3.13424 0.00004 0.00000 -0.00146 -0.00146 -3.13570 D31 3.13379 -0.00003 0.00000 0.00030 0.00030 3.13409 D32 -0.00511 -0.00003 0.00000 -0.00010 -0.00010 -0.00521 D33 0.16367 -0.00003 0.00000 -0.01565 -0.01565 0.14802 D34 2.30129 -0.00008 0.00000 -0.01703 -0.01704 2.28425 D35 -1.96028 -0.00008 0.00000 -0.01721 -0.01721 -1.97748 D36 -1.96995 0.00025 0.00000 -0.01549 -0.01549 -1.98544 D37 0.16768 0.00020 0.00000 -0.01688 -0.01688 0.15080 D38 2.18929 0.00019 0.00000 -0.01705 -0.01705 2.17224 D39 2.29606 0.00006 0.00000 -0.01602 -0.01602 2.28004 D40 -1.84950 0.00001 0.00000 -0.01740 -0.01741 -1.86691 D41 0.17212 0.00001 0.00000 -0.01758 -0.01758 0.15454 D42 2.93877 0.00005 0.00000 -0.12102 -0.12101 2.81776 D43 -1.13210 -0.00004 0.00000 -0.12105 -0.12106 -1.25316 D44 0.91353 0.00005 0.00000 -0.12057 -0.12057 0.79297 D45 -0.12349 0.00004 0.00000 0.01188 0.01188 -0.11161 D46 3.03438 -0.00001 0.00000 0.00932 0.00932 3.04370 D47 -2.26554 0.00007 0.00000 0.01271 0.01272 -2.25282 D48 0.89233 0.00002 0.00000 0.01015 0.01016 0.90248 D49 2.01355 0.00003 0.00000 0.01283 0.01283 2.02638 D50 -1.11176 -0.00002 0.00000 0.01027 0.01027 -1.10150 D51 0.01546 0.00000 0.00000 -0.00191 -0.00191 0.01354 D52 -3.12827 -0.00004 0.00000 -0.00227 -0.00227 -3.13054 D53 3.13982 0.00005 0.00000 0.00079 0.00079 3.14061 D54 -0.00390 0.00002 0.00000 0.00043 0.00043 -0.00347 D55 0.04982 -0.00003 0.00000 -0.00406 -0.00406 0.04576 D56 -3.09435 -0.00004 0.00000 -0.00367 -0.00367 -3.09803 D57 -3.08973 0.00000 0.00000 -0.00372 -0.00372 -3.09345 D58 0.04928 0.00000 0.00000 -0.00333 -0.00333 0.04595 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.259081 0.001800 NO RMS Displacement 0.078416 0.001200 NO Predicted change in Energy= 3.458885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.634987 -1.594925 0.371851 2 8 0 -5.862620 -2.286405 0.336332 3 6 0 -6.480617 -1.991247 -0.895212 4 6 0 -5.585149 -1.066031 -1.659352 5 6 0 -4.489585 -0.831997 -0.908345 6 1 0 -5.854561 -0.696095 -2.649198 7 1 0 -3.611735 -0.218249 -1.112499 8 8 0 -7.562436 -2.504895 -1.108955 9 8 0 -3.951534 -1.728944 1.369237 10 6 0 1.744656 1.916954 1.548486 11 6 0 0.984811 1.679552 0.298657 12 6 0 1.771534 1.059587 -0.846616 13 6 0 3.137457 0.592159 -0.512033 14 6 0 3.717800 0.807288 0.678731 15 6 0 3.011450 1.511850 1.728447 16 1 0 1.190199 0.189599 -1.259463 17 1 0 0.105656 1.019899 0.543823 18 1 0 0.556005 2.661509 -0.044996 19 1 0 1.193484 2.447341 2.340443 20 1 0 3.663482 0.058831 -1.318846 21 1 0 4.737571 0.458771 0.899293 22 1 0 3.552037 1.695870 2.668616 23 1 0 1.859620 1.809166 -1.682022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409429 0.000000 3 C 2.273516 1.409163 0.000000 4 C 2.303980 2.355644 1.497263 0.000000 5 C 1.497365 2.355790 2.303962 1.348719 0.000000 6 H 3.379644 3.382682 2.268442 1.090518 2.216348 7 H 2.268387 3.382730 3.379529 2.216336 1.090407 8 O 3.404525 2.241867 1.216492 2.506578 3.504460 9 O 1.216490 2.242745 3.404820 3.504355 2.506270 10 C 7.376829 8.775431 9.428722 8.538996 7.242825 11 C 6.504590 7.913125 8.404326 7.384876 6.142780 12 C 7.040924 8.418749 8.798179 7.700622 6.540911 13 C 8.122529 9.487214 9.966352 8.952641 7.768980 14 C 8.696773 10.073362 10.691904 9.773475 8.518641 15 C 8.364234 9.752633 10.452494 9.592923 8.289260 16 H 6.307021 7.643260 7.983119 6.902308 5.781600 17 H 5.416694 6.826054 7.383550 6.449057 5.162805 18 H 6.725875 8.113323 8.478505 7.363047 6.197414 19 H 7.361137 8.730030 9.437286 8.619281 7.321609 20 H 8.628903 9.949189 10.357849 9.323006 8.211857 21 H 9.609407 10.964349 11.621987 10.743846 9.490734 22 H 9.117665 10.484933 11.267202 10.480819 9.157098 23 H 7.614864 8.971089 9.199009 7.980717 6.920023 6 7 8 9 10 6 H 0.000000 7 H 2.760444 0.000000 8 O 2.925909 4.564734 0.000000 9 O 4.564659 2.925180 4.447712 0.000000 10 C 9.066238 6.350658 10.641273 6.765448 0.000000 11 C 7.817324 5.169259 9.620104 6.093561 1.481822 12 C 8.030508 5.539237 9.994866 6.740877 2.544075 13 C 9.331852 6.824142 11.155078 7.692886 2.817928 14 C 10.245262 7.614612 11.891598 8.107279 2.425105 15 C 10.131385 7.411532 11.661568 7.688623 1.342112 16 H 7.234948 4.821464 9.159235 6.085088 3.343016 17 H 6.975974 4.253870 8.599737 4.969732 2.121409 18 H 7.690951 5.177125 9.681571 6.449344 2.122837 19 H 9.189813 6.489862 10.634337 6.697448 1.101043 20 H 9.640171 7.283415 11.516856 8.271058 3.918687 21 H 11.230261 8.614904 12.810407 8.972597 3.391945 22 H 11.067282 8.323479 12.467877 8.349929 2.137802 23 H 8.168253 5.862635 10.378567 7.456401 3.234349 11 12 13 14 15 11 C 0.000000 12 C 1.521493 0.000000 13 C 2.544313 1.481951 0.000000 14 C 2.893879 2.485617 1.342013 0.000000 15 C 2.485899 2.893594 2.425172 1.448185 0.000000 16 H 2.165613 1.124843 2.124269 3.244519 3.740709 17 H 1.126127 2.170265 3.238768 3.620911 3.176317 18 H 1.125261 2.164778 3.341292 3.736157 3.239758 19 H 2.191332 3.523826 3.918845 3.438492 2.134170 20 H 3.523965 2.191798 1.100949 2.133882 3.438372 21 H 3.991776 3.493787 2.137755 1.100019 2.185397 22 H 3.493941 3.991479 3.392136 2.185565 1.100006 23 H 2.169142 1.125847 2.117274 3.166978 3.611981 16 17 18 19 20 16 H 0.000000 17 H 2.262184 0.000000 18 H 2.826212 1.801223 0.000000 19 H 4.249321 2.539449 2.478420 0.000000 20 H 2.477449 4.129324 4.248887 5.019588 0.000000 21 H 4.161313 4.679301 4.819671 4.311829 2.496750 22 H 4.824617 4.104780 4.156003 2.497033 4.311864 23 H 1.802686 2.941720 2.259591 4.126890 2.539584 21 22 23 21 H 0.000000 22 H 2.463008 0.000000 23 H 4.095040 4.669599 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.003197 -0.729006 -0.171817 2 8 0 -4.387673 -0.878882 -0.389193 3 6 0 -5.009377 0.329044 -0.014842 4 6 0 -3.949808 1.274068 0.460593 5 6 0 -2.759488 0.646959 0.366167 6 1 0 -4.192350 2.279790 0.805452 7 1 0 -1.756057 0.996562 0.610894 8 8 0 -6.218436 0.389761 -0.134604 9 8 0 -2.293323 -1.679439 -0.441267 10 6 0 4.280644 -0.941369 0.976299 11 6 0 3.343812 0.204356 0.902430 12 6 0 3.733080 1.316643 -0.059978 13 6 0 4.888874 1.030807 -0.942371 14 6 0 5.643661 -0.073324 -0.831963 15 6 0 5.346847 -1.073928 0.171996 16 1 0 2.846891 1.566536 -0.706115 17 1 0 2.328425 -0.191860 0.619295 18 1 0 3.236087 0.638634 1.934907 19 1 0 4.039267 -1.697839 1.739048 20 1 0 5.104034 1.799634 -1.700461 21 1 0 6.503267 -0.257770 -1.493099 22 1 0 6.024479 -1.937476 0.243494 23 1 0 3.971123 2.246772 0.528007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1069263 0.1454154 0.1409636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 381.2432199451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.018612 0.000895 0.000543 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.937054624851E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9979 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 -0.000053325 -0.000088911 -0.000147365 2 8 0.000190940 -0.000059900 0.000260415 3 6 -0.000053103 0.000150845 0.000089887 4 6 0.000199966 0.000026544 -0.000201327 5 6 -0.000062862 0.000025166 -0.000097470 6 1 -0.000047164 -0.000017627 -0.000000506 7 1 -0.000024601 0.000050436 0.000047187 8 8 0.000047153 -0.000032856 0.000058307 9 8 -0.000245033 -0.000059556 -0.000025569 10 6 0.000006941 0.000026676 -0.000048182 11 6 -0.000391591 0.000242926 -0.000332040 12 6 0.000009079 -0.000058089 -0.000034538 13 6 -0.000033785 0.000002640 0.000038851 14 6 0.000031873 0.000014769 0.000096152 15 6 -0.000114149 -0.000109942 -0.000000103 16 1 -0.000030385 0.000030378 -0.000044318 17 1 0.000573120 -0.000079383 0.000331499 18 1 -0.000031979 -0.000021596 -0.000028128 19 1 0.000019575 -0.000016001 0.000020861 20 1 -0.000015858 -0.000019708 -0.000012637 21 1 0.000010417 0.000010634 -0.000004095 22 1 -0.000015909 -0.000045685 0.000011922 23 1 0.000030680 0.000028241 0.000021198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573120 RMS 0.000130455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291409 RMS 0.000077706 Search for a saddle point. Step number 125 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 112 123 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00004 0.00003 0.00568 0.00855 0.01037 Eigenvalues --- 0.01365 0.01570 0.02018 0.02323 0.02933 Eigenvalues --- 0.03315 0.03539 0.03803 0.04010 0.04219 Eigenvalues --- 0.05347 0.06310 0.06808 0.06864 0.08009 Eigenvalues --- 0.09604 0.09973 0.11090 0.11367 0.11542 Eigenvalues --- 0.12294 0.12996 0.14604 0.15512 0.15953 Eigenvalues --- 0.18306 0.19545 0.21349 0.22268 0.24220 Eigenvalues --- 0.28253 0.30053 0.30939 0.32114 0.33219 Eigenvalues --- 0.34497 0.35030 0.35654 0.35945 0.36564 Eigenvalues --- 0.36994 0.37335 0.38619 0.40874 0.43950 Eigenvalues --- 0.44805 0.46710 0.50855 0.53388 0.57867 Eigenvalues --- 0.71145 0.75972 0.78882 0.87183 1.18473 Eigenvalues --- 1.33234 2.78866 4.67132 Eigenvectors required to have negative eigenvalues: D43 D44 D42 D10 D3 1 0.45570 0.45487 0.45484 -0.40113 0.31115 R4 D12 D11 D35 D34 1 -0.20410 -0.09146 -0.09042 0.06666 0.06659 RFO step: Lambda0=2.192865988D-05 Lambda=-1.02934490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09339683 RMS(Int)= 0.04107698 Iteration 2 RMS(Cart)= 0.00523047 RMS(Int)= 0.01612857 Iteration 3 RMS(Cart)= 0.00101816 RMS(Int)= 0.00027367 Iteration 4 RMS(Cart)= 0.00019159 RMS(Int)= 0.00027118 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66343 -0.00026 0.00000 0.00011 0.00014 2.66357 R2 2.82961 0.00013 0.00000 0.00039 0.00042 2.83003 R3 2.29883 -0.00015 0.00000 -0.00003 -0.00003 2.29880 R4 10.23607 0.00005 0.00000 0.06253 0.06253 10.29859 R5 2.66293 0.00000 0.00000 -0.00001 -0.00002 2.66291 R6 2.82942 0.00012 0.00000 -0.00010 -0.00013 2.82928 R7 2.29884 -0.00004 0.00000 -0.00004 -0.00004 2.29879 R8 2.54871 -0.00004 0.00000 -0.00030 -0.00031 2.54840 R9 2.06078 0.00001 0.00000 -0.00002 -0.00002 2.06076 R10 2.06057 0.00000 0.00000 0.00005 0.00005 2.06062 R11 2.80024 -0.00005 0.00000 -0.00007 -0.00008 2.80016 R12 2.53622 -0.00008 0.00000 -0.00013 -0.00012 2.53610 R13 2.08067 0.00000 0.00000 0.00005 0.00005 2.08072 R14 2.87520 0.00000 0.00000 0.00040 0.00039 2.87559 R15 2.12807 -0.00029 0.00000 -0.00054 -0.00054 2.12753 R16 2.12643 0.00000 0.00000 0.00002 0.00002 2.12646 R17 2.80048 0.00002 0.00000 -0.00012 -0.00012 2.80036 R18 2.12564 0.00001 0.00000 0.00053 0.00053 2.12618 R19 2.12754 0.00001 0.00000 -0.00015 -0.00015 2.12739 R20 2.53604 0.00006 0.00000 -0.00009 -0.00008 2.53596 R21 2.08049 0.00001 0.00000 0.00006 0.00006 2.08055 R22 2.73667 -0.00005 0.00000 -0.00001 0.00000 2.73668 R23 2.07874 0.00001 0.00000 0.00003 0.00003 2.07877 R24 2.07871 -0.00001 0.00000 0.00001 0.00001 2.07872 A1 1.88915 0.00011 0.00000 -0.00047 -0.00056 1.88859 A2 2.04426 -0.00023 0.00000 -0.00031 -0.00019 2.04407 A3 3.13053 -0.00014 0.00000 -0.00402 -0.00444 3.12609 A4 2.34978 0.00012 0.00000 0.00078 0.00075 2.35052 A5 1.26212 0.00001 0.00000 0.00658 0.00639 1.26850 A6 1.08767 0.00011 0.00000 -0.00580 -0.00564 1.08202 A7 1.87680 -0.00008 0.00000 0.00010 0.00017 1.87697 A8 1.88933 0.00010 0.00000 0.00019 0.00018 1.88951 A9 2.04331 -0.00013 0.00000 -0.00006 -0.00005 2.04325 A10 2.35055 0.00003 0.00000 -0.00013 -0.00013 2.35043 A11 1.88479 -0.00012 0.00000 -0.00026 -0.00027 1.88452 A12 2.12364 0.00001 0.00000 -0.00043 -0.00042 2.12322 A13 2.27476 0.00011 0.00000 0.00069 0.00070 2.27545 A14 1.88471 -0.00002 0.00000 0.00043 0.00049 1.88519 A15 2.12355 -0.00001 0.00000 -0.00061 -0.00063 2.12292 A16 2.27493 0.00003 0.00000 0.00017 0.00015 2.27507 A17 2.15165 0.00000 0.00000 0.00048 0.00045 2.15210 A18 2.01214 0.00003 0.00000 -0.00008 -0.00006 2.01207 A19 2.11935 -0.00003 0.00000 -0.00039 -0.00037 2.11897 A20 2.02086 0.00006 0.00000 0.00058 0.00054 2.02139 A21 1.88656 -0.00029 0.00000 0.00016 0.00017 1.88673 A22 1.88934 0.00006 0.00000 -0.00053 -0.00052 1.88882 A23 1.90590 0.00010 0.00000 -0.00131 -0.00130 1.90460 A24 1.89942 -0.00004 0.00000 0.00041 0.00042 1.89984 A25 1.85476 0.00011 0.00000 0.00074 0.00074 1.85549 A26 2.02102 -0.00008 0.00000 0.00075 0.00070 2.02172 A27 1.90095 0.00005 0.00000 -0.00007 -0.00005 1.90090 A28 1.90467 -0.00001 0.00000 -0.00027 -0.00025 1.90442 A29 1.89153 -0.00001 0.00000 -0.00114 -0.00112 1.89041 A30 1.88117 0.00007 0.00000 0.00059 0.00060 1.88177 A31 1.85776 -0.00001 0.00000 0.00009 0.00008 1.85784 A32 2.15119 0.00003 0.00000 0.00054 0.00051 2.15170 A33 2.01277 -0.00004 0.00000 -0.00056 -0.00054 2.01223 A34 2.11915 0.00000 0.00000 0.00005 0.00006 2.11921 A35 2.10624 -0.00002 0.00000 0.00001 0.00000 2.10624 A36 2.12706 0.00001 0.00000 -0.00004 -0.00003 2.12703 A37 2.04988 0.00001 0.00000 0.00002 0.00003 2.04991 A38 2.10602 0.00002 0.00000 0.00020 0.00019 2.10621 A39 2.12700 0.00000 0.00000 -0.00021 -0.00021 2.12680 A40 2.05016 -0.00001 0.00000 0.00001 0.00002 2.05018 A41 2.85464 -0.00006 0.00000 0.01163 0.01163 2.86628 D1 0.00016 -0.00003 0.00000 0.00027 0.00093 0.00109 D2 -3.14098 -0.00004 0.00000 -0.00143 -0.00158 3.14062 D3 -2.63492 0.00000 0.00000 -0.48536 -0.48512 -3.12005 D4 0.00102 -0.00001 0.00000 -0.00167 -0.00246 -0.00144 D5 -3.13953 -0.00001 0.00000 -0.00170 -0.00253 3.14112 D6 -3.14114 0.00000 0.00000 0.00046 0.00069 -3.14046 D7 0.00149 0.00000 0.00000 0.00043 0.00061 0.00210 D8 3.13698 -0.00008 0.00000 0.00122 0.00284 3.13982 D9 -0.00357 -0.00008 0.00000 0.00120 0.00277 -0.00081 D10 2.70512 0.00000 0.00000 0.51182 0.51199 -3.06608 D11 0.06830 0.00001 0.00000 0.02710 0.02757 0.09587 D12 -3.06922 0.00007 0.00000 0.02649 0.02584 -3.04338 D13 -0.00116 0.00005 0.00000 0.00108 0.00076 -0.00040 D14 3.14087 0.00000 0.00000 0.00166 0.00143 -3.14088 D15 0.00184 -0.00006 0.00000 -0.00218 -0.00235 -0.00052 D16 -3.14090 -0.00002 0.00000 -0.00084 -0.00061 -3.14151 D17 -3.14030 0.00000 0.00000 -0.00290 -0.00319 3.13969 D18 0.00014 0.00004 0.00000 -0.00156 -0.00145 -0.00131 D19 -0.00169 0.00004 0.00000 0.00229 0.00285 0.00116 D20 3.13874 0.00004 0.00000 0.00231 0.00294 -3.14151 D21 3.14118 0.00000 0.00000 0.00079 0.00091 -3.14110 D22 -0.00158 0.00000 0.00000 0.00081 0.00099 -0.00059 D23 -0.10208 -0.00002 0.00000 0.01420 0.01420 -0.08787 D24 2.04161 -0.00008 0.00000 0.01301 0.01300 2.05462 D25 -2.23945 -0.00006 0.00000 0.01368 0.01369 -2.22576 D26 3.04999 0.00004 0.00000 0.01269 0.01269 3.06268 D27 -1.08950 -0.00002 0.00000 0.01149 0.01149 -1.07801 D28 0.91262 0.00000 0.00000 0.01217 0.01217 0.92480 D29 0.00360 0.00005 0.00000 -0.00082 -0.00082 0.00278 D30 -3.13570 0.00005 0.00000 -0.00135 -0.00135 -3.13705 D31 3.13409 -0.00001 0.00000 0.00078 0.00078 3.13487 D32 -0.00521 -0.00001 0.00000 0.00025 0.00025 -0.00496 D33 0.14802 -0.00003 0.00000 -0.02024 -0.02024 0.12778 D34 2.28425 -0.00007 0.00000 -0.02126 -0.02126 2.26300 D35 -1.97748 -0.00006 0.00000 -0.02133 -0.02133 -1.99881 D36 -1.98544 0.00023 0.00000 -0.01982 -0.01982 -2.00526 D37 0.15080 0.00020 0.00000 -0.02084 -0.02084 0.12996 D38 2.17224 0.00020 0.00000 -0.02092 -0.02091 2.15133 D39 2.28004 0.00006 0.00000 -0.02021 -0.02022 2.25983 D40 -1.86691 0.00003 0.00000 -0.02123 -0.02124 -1.88814 D41 0.15454 0.00003 0.00000 -0.02131 -0.02131 0.13323 D42 2.81776 0.00003 0.00000 -0.14573 -0.14571 2.67205 D43 -1.25316 -0.00002 0.00000 -0.14578 -0.14579 -1.39896 D44 0.79297 0.00004 0.00000 -0.14556 -0.14556 0.64741 D45 -0.11161 0.00005 0.00000 0.01507 0.01507 -0.09653 D46 3.04370 0.00001 0.00000 0.01231 0.01231 3.05601 D47 -2.25282 0.00005 0.00000 0.01552 0.01553 -2.23729 D48 0.90248 0.00001 0.00000 0.01276 0.01276 0.91525 D49 2.02638 0.00003 0.00000 0.01570 0.01569 2.04208 D50 -1.10150 -0.00001 0.00000 0.01293 0.01293 -1.08857 D51 0.01354 -0.00001 0.00000 -0.00174 -0.00174 0.01180 D52 -3.13054 -0.00003 0.00000 -0.00250 -0.00250 -3.13304 D53 3.14061 0.00003 0.00000 0.00119 0.00119 -3.14139 D54 -0.00347 0.00001 0.00000 0.00043 0.00043 -0.00304 D55 0.04576 -0.00004 0.00000 -0.00610 -0.00611 0.03966 D56 -3.09803 -0.00004 0.00000 -0.00559 -0.00560 -3.10362 D57 -3.09345 -0.00002 0.00000 -0.00538 -0.00538 -3.09882 D58 0.04595 -0.00002 0.00000 -0.00487 -0.00487 0.04108 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.293869 0.001800 NO RMS Displacement 0.090354 0.001200 NO Predicted change in Energy= 1.298016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.633258 -1.668028 0.325602 2 8 0 -5.862702 -2.357098 0.306958 3 6 0 -6.544738 -1.977265 -0.866184 4 6 0 -5.688927 -1.000253 -1.610912 5 6 0 -4.555622 -0.816079 -0.903593 6 1 0 -6.010070 -0.563161 -2.556967 7 1 0 -3.689498 -0.186320 -1.109212 8 8 0 -7.638192 -2.475147 -1.056631 9 8 0 -3.899000 -1.869591 1.274310 10 6 0 1.718175 1.907933 1.522097 11 6 0 1.009836 1.637466 0.248999 12 6 0 1.851840 1.024935 -0.860685 13 6 0 3.225654 0.620014 -0.480337 14 6 0 3.759492 0.868717 0.725503 15 6 0 2.992364 1.551396 1.746636 16 1 0 1.317402 0.122622 -1.268250 17 1 0 0.140135 0.957602 0.470184 18 1 0 0.568975 2.604526 -0.120697 19 1 0 1.121917 2.421773 2.292029 20 1 0 3.797660 0.101796 -1.265462 21 1 0 4.785366 0.564347 0.980491 22 1 0 3.493847 1.760563 2.703081 23 1 0 1.931882 1.758839 -1.710582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409502 0.000000 3 C 2.273706 1.409152 0.000000 4 C 2.304441 2.355728 1.497192 0.000000 5 C 1.497587 2.355553 2.303548 1.348556 0.000000 6 H 3.380170 3.382602 2.268107 1.090505 2.216537 7 H 2.268223 3.382400 3.379193 2.216282 1.090434 8 O 3.404650 2.241802 1.216470 2.506427 3.504022 9 O 1.216474 2.242668 3.404885 3.504868 2.506851 10 C 7.386460 8.782753 9.437922 8.552102 7.257047 11 C 6.540387 7.949319 8.448757 7.435742 6.190530 12 C 7.121504 8.503863 8.917161 7.843940 6.666839 13 C 8.224790 9.595897 10.117079 9.130894 7.923999 14 C 8.776858 10.157149 10.807878 9.910828 8.639074 15 C 8.398461 9.785765 10.499266 9.651366 8.342706 16 H 6.415384 7.757847 8.147664 7.104007 5.958737 17 H 5.449781 6.859149 7.422051 6.491696 5.204165 18 H 6.746638 8.134314 8.494320 7.374043 6.210874 19 H 7.329075 8.692699 9.386343 8.563341 7.275310 20 H 8.760373 10.091643 10.556851 9.556630 8.411347 21 H 9.701693 11.062090 11.757604 10.902942 9.628572 22 H 9.135506 10.499597 11.290890 10.514560 9.189185 23 H 7.680529 9.042508 9.301858 8.105508 7.026318 6 7 8 9 10 6 H 0.000000 7 H 2.760989 0.000000 8 O 2.925317 4.564393 0.000000 9 O 4.565311 2.925487 4.447645 0.000000 10 C 9.081346 6.368093 10.649077 6.773753 0.000000 11 C 7.873708 5.220600 9.664711 6.119426 1.481781 12 C 8.198113 5.677617 10.116802 6.782967 2.544642 13 C 9.539963 6.990349 11.310848 7.748394 2.817973 14 C 10.405250 7.743819 12.011021 8.151810 2.425182 15 C 10.199813 7.471466 11.708121 7.708252 1.342049 16 H 7.471475 5.018943 9.327157 6.135501 3.336764 17 H 7.021495 4.297573 8.638130 4.995422 2.121288 18 H 7.697629 5.186576 9.697249 6.475072 2.122422 19 H 9.126217 6.443625 10.579833 6.682901 1.101068 20 H 9.914722 7.494328 11.724460 8.341186 3.918785 21 H 11.416056 8.760917 12.951184 9.023779 3.392082 22 H 11.108206 8.362079 12.489955 8.359042 2.137627 23 H 8.317612 5.978729 10.485257 7.488276 3.243164 11 12 13 14 15 11 C 0.000000 12 C 1.521697 0.000000 13 C 2.544993 1.481888 0.000000 14 C 2.894588 2.485866 1.341971 0.000000 15 C 2.486110 2.894145 2.425140 1.448187 0.000000 16 H 2.165962 1.125123 2.123589 3.239678 3.733153 17 H 1.125841 2.169258 3.246211 3.629440 3.180744 18 H 1.125273 2.165278 3.335502 3.729408 3.235557 19 H 2.191271 3.524705 3.918936 3.438428 2.133913 20 H 3.524746 2.191403 1.100982 2.133909 3.438397 21 H 3.992655 3.493944 2.137713 1.100035 2.185429 22 H 3.493992 3.992212 3.392186 2.185582 1.100010 23 H 2.169069 1.125765 2.117610 3.172851 3.622155 16 17 18 19 20 16 H 0.000000 17 H 2.259492 0.000000 18 H 2.834937 1.801500 0.000000 19 H 4.242629 2.535116 2.482013 0.000000 20 H 2.480347 4.137917 4.242470 5.019725 0.000000 21 H 4.156769 4.689694 4.811746 4.311731 2.496763 22 H 4.815727 4.108279 4.152212 2.496441 4.311977 23 H 1.802900 2.933953 2.258415 4.137199 2.534768 21 22 23 21 H 0.000000 22 H 2.462980 0.000000 23 H 4.100128 4.681896 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.025148 -0.702779 -0.197208 2 8 0 -4.408466 -0.880069 -0.401412 3 6 0 -5.053089 0.305458 0.004416 4 6 0 -4.009911 1.265615 0.485521 5 6 0 -2.807193 0.667291 0.366857 6 1 0 -4.271793 2.258536 0.852571 7 1 0 -1.809250 1.033900 0.609249 8 8 0 -6.264695 0.339939 -0.098642 9 8 0 -2.297517 -1.631835 -0.492534 10 6 0 4.254116 -0.862705 1.046386 11 6 0 3.353639 0.296899 0.846045 12 6 0 3.804612 1.314685 -0.191401 13 6 0 4.995069 0.938855 -0.989871 14 6 0 5.717410 -0.168224 -0.758599 15 6 0 5.349818 -1.081953 0.303107 16 1 0 2.953361 1.515760 -0.899105 17 1 0 2.337230 -0.094607 0.561171 18 1 0 3.225754 0.818087 1.835109 19 1 0 3.959980 -1.552778 1.852385 20 1 0 5.263314 1.641706 -1.793741 21 1 0 6.602327 -0.420778 -1.361274 22 1 0 5.999689 -1.953647 0.469957 23 1 0 4.028872 2.290690 0.322865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1453362 0.1428440 0.1389240 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.6697940326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.022013 0.001078 0.000618 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936938120681E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 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 -0.000432941 0.000228232 -0.000158547 2 8 0.000250751 -0.000146005 0.000238218 3 6 -0.000020833 0.000012601 0.000105754 4 6 -0.000011040 0.000119576 -0.000103050 5 6 0.000366354 -0.000058781 0.000012448 6 1 -0.000003385 0.000010692 -0.000011150 7 1 -0.000013272 0.000014743 0.000003299 8 8 -0.000010558 -0.000085377 0.000036451 9 8 -0.000173555 -0.000100074 -0.000140743 10 6 -0.000032393 0.000061963 -0.000045370 11 6 -0.000167303 0.000148077 -0.000425920 12 6 -0.000072969 -0.000072998 -0.000012869 13 6 -0.000075657 -0.000028650 0.000025337 14 6 0.000004318 -0.000019778 0.000159649 15 6 -0.000015234 -0.000083102 -0.000039708 16 1 0.000023937 0.000123147 -0.000021777 17 1 0.000372119 -0.000077380 0.000385534 18 1 -0.000031669 -0.000029067 -0.000020677 19 1 0.000005438 -0.000021381 0.000006212 20 1 0.000016244 0.000006083 -0.000010395 21 1 0.000007086 0.000043291 -0.000012593 22 1 -0.000005213 -0.000065312 0.000017859 23 1 0.000019775 0.000019498 0.000012039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432941 RMS 0.000135165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287266 RMS 0.000080331 Search for a saddle point. Step number 126 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 122 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00001 0.00002 0.00593 0.00879 0.01056 Eigenvalues --- 0.01368 0.01450 0.02019 0.02308 0.02941 Eigenvalues --- 0.03440 0.03538 0.03861 0.04024 0.04218 Eigenvalues --- 0.05303 0.06307 0.06795 0.06845 0.08014 Eigenvalues --- 0.09605 0.09930 0.11024 0.11398 0.11555 Eigenvalues --- 0.12288 0.13001 0.14702 0.15501 0.15978 Eigenvalues --- 0.18277 0.19437 0.21377 0.22250 0.27191 Eigenvalues --- 0.28153 0.30098 0.30901 0.32182 0.33214 Eigenvalues --- 0.34453 0.35132 0.35657 0.35982 0.36559 Eigenvalues --- 0.36993 0.37326 0.38736 0.41015 0.43887 Eigenvalues --- 0.44773 0.46799 0.50830 0.53437 0.62599 Eigenvalues --- 0.71553 0.75983 0.78889 0.86287 1.18436 Eigenvalues --- 1.32549 2.74465 4.75483 Eigenvectors required to have negative eigenvalues: D10 D43 D44 D42 D3 1 0.47887 -0.41826 -0.41796 -0.41789 -0.38809 R4 D11 D12 D40 D34 1 0.18735 0.09321 0.08724 -0.05460 -0.05459 RFO step: Lambda0=1.852608314D-05 Lambda=-9.10218642D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10497827 RMS(Int)= 0.05351780 Iteration 2 RMS(Cart)= 0.00639628 RMS(Int)= 0.02887813 Iteration 3 RMS(Cart)= 0.00259352 RMS(Int)= 0.00342319 Iteration 4 RMS(Cart)= 0.00072334 RMS(Int)= 0.00056939 Iteration 5 RMS(Cart)= 0.00007788 RMS(Int)= 0.00056913 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00056913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66357 -0.00025 0.00000 -0.00061 -0.00028 2.66329 R2 2.83003 -0.00004 0.00000 -0.00067 -0.00028 2.82975 R3 2.29880 -0.00020 0.00000 -0.00012 -0.00012 2.29869 R4 10.29859 0.00005 0.00000 0.07071 0.07071 10.36930 R5 2.66291 -0.00003 0.00000 0.00027 0.00008 2.66299 R6 2.82928 0.00022 0.00000 0.00095 0.00050 2.82978 R7 2.29879 0.00004 0.00000 0.00002 0.00002 2.29881 R8 2.54840 0.00010 0.00000 0.00038 0.00029 2.54869 R9 2.06076 0.00001 0.00000 -0.00003 -0.00003 2.06073 R10 2.06062 0.00000 0.00000 0.00003 0.00003 2.06065 R11 2.80016 -0.00004 0.00000 -0.00020 -0.00021 2.79995 R12 2.53610 -0.00003 0.00000 0.00006 0.00007 2.53617 R13 2.08072 -0.00001 0.00000 0.00002 0.00002 2.08074 R14 2.87559 -0.00007 0.00000 -0.00001 -0.00003 2.87556 R15 2.12753 -0.00013 0.00000 -0.00014 -0.00014 2.12739 R16 2.12646 -0.00001 0.00000 0.00003 0.00003 2.12649 R17 2.80036 0.00003 0.00000 -0.00015 -0.00015 2.80021 R18 2.12618 -0.00010 0.00000 -0.00010 -0.00010 2.12607 R19 2.12739 0.00001 0.00000 -0.00005 -0.00005 2.12734 R20 2.53596 0.00008 0.00000 0.00009 0.00010 2.53606 R21 2.08055 0.00001 0.00000 0.00009 0.00009 2.08064 R22 2.73668 -0.00010 0.00000 -0.00027 -0.00026 2.73642 R23 2.07877 -0.00001 0.00000 -0.00001 -0.00001 2.07875 R24 2.07872 0.00000 0.00000 0.00002 0.00002 2.07874 A1 1.88859 0.00027 0.00000 0.00211 0.00095 1.88954 A2 2.04407 -0.00027 0.00000 -0.00180 -0.00024 2.04382 A3 3.12609 -0.00024 0.00000 -0.00756 -0.00779 3.11829 A4 2.35052 -0.00001 0.00000 -0.00031 -0.00072 2.34981 A5 1.26850 -0.00004 0.00000 0.00563 0.00330 1.27180 A6 1.08202 0.00003 0.00000 -0.00596 -0.00400 1.07803 A7 1.87697 -0.00011 0.00000 -0.00139 -0.00059 1.87638 A8 1.88951 0.00004 0.00000 0.00038 0.00018 1.88969 A9 2.04325 -0.00011 0.00000 -0.00073 -0.00063 2.04262 A10 2.35043 0.00006 0.00000 0.00035 0.00044 2.35087 A11 1.88452 -0.00005 0.00000 0.00010 0.00000 1.88452 A12 2.12322 0.00003 0.00000 -0.00023 -0.00018 2.12304 A13 2.27545 0.00002 0.00000 0.00012 0.00017 2.27562 A14 1.88519 -0.00015 0.00000 -0.00119 -0.00054 1.88465 A15 2.12292 0.00008 0.00000 0.00084 0.00052 2.12343 A16 2.27507 0.00007 0.00000 0.00035 0.00003 2.27510 A17 2.15210 0.00001 0.00000 0.00038 0.00035 2.15245 A18 2.01207 0.00000 0.00000 -0.00001 0.00001 2.01208 A19 2.11897 -0.00001 0.00000 -0.00036 -0.00035 2.11863 A20 2.02139 0.00006 0.00000 0.00069 0.00064 2.02203 A21 1.88673 -0.00029 0.00000 0.00056 0.00058 1.88731 A22 1.88882 0.00005 0.00000 -0.00083 -0.00082 1.88800 A23 1.90460 0.00015 0.00000 -0.00161 -0.00159 1.90300 A24 1.89984 -0.00005 0.00000 0.00053 0.00054 1.90038 A25 1.85549 0.00008 0.00000 0.00068 0.00068 1.85617 A26 2.02172 -0.00008 0.00000 0.00049 0.00044 2.02216 A27 1.90090 0.00006 0.00000 0.00031 0.00032 1.90123 A28 1.90442 -0.00001 0.00000 -0.00022 -0.00021 1.90421 A29 1.89041 -0.00001 0.00000 -0.00112 -0.00111 1.88930 A30 1.88177 0.00007 0.00000 0.00049 0.00050 1.88228 A31 1.85784 -0.00002 0.00000 0.00002 0.00001 1.85785 A32 2.15170 0.00004 0.00000 0.00059 0.00056 2.15226 A33 2.01223 -0.00002 0.00000 -0.00018 -0.00017 2.01206 A34 2.11921 -0.00003 0.00000 -0.00038 -0.00037 2.11884 A35 2.10624 -0.00002 0.00000 -0.00011 -0.00012 2.10612 A36 2.12703 0.00001 0.00000 0.00008 0.00008 2.12711 A37 2.04991 0.00001 0.00000 0.00003 0.00004 2.04995 A38 2.10621 0.00000 0.00000 0.00013 0.00012 2.10633 A39 2.12680 0.00002 0.00000 0.00000 0.00001 2.12681 A40 2.05018 -0.00002 0.00000 -0.00014 -0.00013 2.05004 A41 2.86628 -0.00008 0.00000 0.01196 0.01196 2.87824 D1 0.00109 -0.00005 0.00000 -0.00137 -0.00027 0.00082 D2 3.14062 0.00002 0.00000 -0.00232 -0.00258 3.13804 D3 -3.12005 0.00001 0.00000 -0.58199 -0.58154 2.58160 D4 -0.00144 0.00005 0.00000 0.00147 0.00016 -0.00128 D5 3.14112 0.00002 0.00000 0.00194 0.00054 -3.14153 D6 -3.14046 -0.00003 0.00000 0.00266 0.00305 -3.13741 D7 0.00210 -0.00006 0.00000 0.00314 0.00343 0.00553 D8 3.13982 0.00004 0.00000 0.01073 0.01346 -3.12991 D9 -0.00081 0.00002 0.00000 0.01121 0.01384 0.01303 D10 -3.06608 0.00001 0.00000 0.60822 0.60848 -2.45760 D11 0.09587 0.00006 0.00000 0.03043 0.03125 0.12712 D12 -3.04338 -0.00001 0.00000 0.02393 0.02285 -3.02053 D13 -0.00040 0.00002 0.00000 0.00081 0.00027 -0.00013 D14 -3.14088 0.00000 0.00000 0.00071 0.00033 -3.14055 D15 -0.00052 0.00001 0.00000 0.00012 -0.00018 -0.00069 D16 -3.14151 -0.00001 0.00000 0.00131 0.00169 -3.13982 D17 3.13969 0.00004 0.00000 0.00024 -0.00025 3.13944 D18 -0.00131 0.00002 0.00000 0.00143 0.00161 0.00031 D19 0.00116 -0.00003 0.00000 -0.00094 0.00001 0.00117 D20 -3.14151 0.00000 0.00000 -0.00147 -0.00041 3.14126 D21 -3.14110 -0.00001 0.00000 -0.00227 -0.00208 3.14001 D22 -0.00059 0.00002 0.00000 -0.00280 -0.00250 -0.00309 D23 -0.08787 -0.00003 0.00000 0.01607 0.01607 -0.07180 D24 2.05462 -0.00003 0.00000 0.01489 0.01489 2.06950 D25 -2.22576 -0.00006 0.00000 0.01555 0.01556 -2.21020 D26 3.06268 0.00002 0.00000 0.01440 0.01440 3.07708 D27 -1.07801 0.00002 0.00000 0.01321 0.01321 -1.06480 D28 0.92480 -0.00001 0.00000 0.01388 0.01388 0.93868 D29 0.00278 0.00005 0.00000 -0.00398 -0.00397 -0.00120 D30 -3.13705 0.00005 0.00000 -0.00389 -0.00389 -3.14095 D31 3.13487 0.00000 0.00000 -0.00220 -0.00220 3.13268 D32 -0.00496 0.00000 0.00000 -0.00212 -0.00212 -0.00707 D33 0.12778 -0.00002 0.00000 -0.02019 -0.02019 0.10759 D34 2.26300 -0.00004 0.00000 -0.02108 -0.02108 2.24192 D35 -1.99881 -0.00005 0.00000 -0.02101 -0.02100 -2.01981 D36 -2.00526 0.00020 0.00000 -0.02016 -0.02016 -2.02542 D37 0.12996 0.00018 0.00000 -0.02104 -0.02105 0.10891 D38 2.15133 0.00017 0.00000 -0.02097 -0.02097 2.13036 D39 2.25983 0.00005 0.00000 -0.02038 -0.02039 2.23944 D40 -1.88814 0.00003 0.00000 -0.02127 -0.02128 -1.90942 D41 0.13323 0.00003 0.00000 -0.02120 -0.02120 0.11204 D42 2.67205 0.00000 0.00000 -0.16501 -0.16499 2.50706 D43 -1.39896 -0.00002 0.00000 -0.16484 -0.16486 -1.56381 D44 0.64741 0.00005 0.00000 -0.16467 -0.16467 0.48274 D45 -0.09653 0.00004 0.00000 0.01442 0.01442 -0.08211 D46 3.05601 0.00002 0.00000 0.01156 0.01156 3.06757 D47 -2.23729 0.00004 0.00000 0.01455 0.01455 -2.22274 D48 0.91525 0.00001 0.00000 0.01169 0.01170 0.92694 D49 2.04208 0.00003 0.00000 0.01485 0.01484 2.05692 D50 -1.08857 0.00001 0.00000 0.01199 0.01198 -1.07659 D51 0.01180 -0.00002 0.00000 -0.00223 -0.00223 0.00958 D52 -3.13304 -0.00001 0.00000 -0.00286 -0.00286 -3.13590 D53 -3.14139 0.00000 0.00000 0.00080 0.00080 -3.14059 D54 -0.00304 0.00001 0.00000 0.00016 0.00016 -0.00288 D55 0.03966 -0.00003 0.00000 -0.00367 -0.00367 0.03598 D56 -3.10362 -0.00003 0.00000 -0.00375 -0.00375 -3.10737 D57 -3.09882 -0.00004 0.00000 -0.00306 -0.00307 -3.10189 D58 0.04108 -0.00004 0.00000 -0.00314 -0.00314 0.03794 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.305802 0.001800 NO RMS Displacement 0.101548 0.001200 NO Predicted change in Energy= 2.573215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.627569 -1.752618 0.263041 2 8 0 -5.861160 -2.434179 0.265514 3 6 0 -6.611255 -1.957169 -0.827941 4 6 0 -5.794907 -0.925220 -1.542807 5 6 0 -4.618333 -0.803181 -0.894892 6 1 0 -6.171189 -0.410103 -2.427248 7 1 0 -3.761199 -0.161836 -1.102435 8 8 0 -7.718561 -2.434377 -0.989083 9 8 0 -3.838627 -2.031414 1.145935 10 6 0 1.684377 1.897992 1.486896 11 6 0 1.038160 1.593926 0.188706 12 6 0 1.941192 0.989724 -0.876654 13 6 0 3.316011 0.649005 -0.441294 14 6 0 3.793837 0.932351 0.780355 15 6 0 2.961691 1.593255 1.764017 16 1 0 1.457641 0.056885 -1.278862 17 1 0 0.177877 0.893723 0.381017 18 1 0 0.589127 2.545111 -0.211165 19 1 0 1.038889 2.392933 2.229023 20 1 0 3.937820 0.146037 -1.198026 21 1 0 4.820914 0.673040 1.076892 22 1 0 3.417083 1.829861 2.736993 23 1 0 2.020717 1.705843 -1.741603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409354 0.000000 3 C 2.273124 1.409193 0.000000 4 C 2.303986 2.356135 1.497457 0.000000 5 C 1.497439 2.356123 2.303890 1.348708 0.000000 6 H 3.379757 3.382893 2.268227 1.090490 2.216751 7 H 2.268416 3.382997 3.379554 2.216450 1.090448 8 O 3.403945 2.241417 1.216479 2.506913 3.504438 9 O 1.216413 2.242320 3.404286 3.504287 2.506287 10 C 7.393608 8.786047 9.436009 8.549229 7.259022 11 C 6.580682 7.989502 8.494551 7.485655 6.238286 12 C 7.208882 8.596765 9.046044 7.997374 6.800163 13 C 8.328526 9.707011 10.270942 9.311301 8.078887 14 C 8.854194 10.238044 10.917962 10.039505 8.751179 15 C 8.428800 9.813686 10.533995 9.693080 8.382688 16 H 6.533112 7.883867 8.328675 7.323500 6.148545 17 H 5.487199 6.896249 7.462003 6.533284 5.245099 18 H 6.775638 8.162522 8.514484 7.387311 6.228658 19 H 7.291051 8.646794 9.316283 8.481604 7.209587 20 H 8.894127 10.238138 10.763058 9.797573 8.613980 21 H 9.788769 11.154364 11.884480 11.050471 9.755334 22 H 9.147187 10.506000 11.296810 10.524634 9.202793 23 H 7.757529 9.126461 9.421432 8.248999 7.147665 6 7 8 9 10 6 H 0.000000 7 H 2.761307 0.000000 8 O 2.925810 4.564867 0.000000 9 O 4.564770 2.925147 4.446861 0.000000 10 C 9.075117 6.371957 10.644959 6.786756 0.000000 11 C 7.926794 5.271014 9.710539 6.151620 1.481671 12 C 8.377027 5.821884 10.249290 6.828210 2.545049 13 C 9.750522 7.154123 11.470357 7.803383 2.817821 14 C 10.554271 7.862615 12.124400 8.195856 2.425177 15 C 10.246445 7.516258 11.741770 7.730755 1.342084 16 H 7.728902 5.226401 9.512784 6.187980 3.330240 17 H 7.063778 4.339488 8.677970 5.027309 2.121572 18 H 7.703648 5.200698 9.716900 6.510861 2.121732 19 H 9.029014 6.377014 10.504859 6.673686 1.101079 20 H 10.198644 7.705765 11.940411 8.408839 3.918693 21 H 11.587861 8.893770 13.082917 9.072292 3.392119 22 H 11.118533 8.380680 12.492795 8.371752 2.137675 23 H 8.488502 6.109609 10.609489 7.525748 3.251654 11 12 13 14 15 11 C 0.000000 12 C 1.521683 0.000000 13 C 2.545267 1.481808 0.000000 14 C 2.895080 2.486215 1.342024 0.000000 15 C 2.486277 2.894618 2.424984 1.448051 0.000000 16 H 2.166152 1.125069 2.122655 3.234907 3.725816 17 H 1.125768 2.168002 3.253300 3.638149 3.186166 18 H 1.125290 2.165683 3.329275 3.722132 3.230546 19 H 2.191188 3.525391 3.918822 3.438267 2.133749 20 H 3.525257 2.191258 1.101029 2.133779 3.438163 21 H 3.993261 3.494199 2.137802 1.100029 2.185325 22 H 3.494096 3.992810 3.392071 2.185383 1.100021 23 H 2.168879 1.125738 2.117899 3.178446 3.631457 16 17 18 19 20 16 H 0.000000 17 H 2.256832 0.000000 18 H 2.843512 1.801912 0.000000 19 H 4.235296 2.530632 2.485952 0.000000 20 H 2.483096 4.146031 4.235940 5.019662 0.000000 21 H 4.152207 4.700077 4.803306 4.311514 2.496565 22 H 4.807280 4.113324 4.147354 2.496176 4.311705 23 H 1.802844 2.925938 2.257446 4.147524 2.530564 21 22 23 21 H 0.000000 22 H 2.462704 0.000000 23 H 4.105082 4.692871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.048376 -0.673782 -0.229666 2 8 0 -4.430654 -0.882708 -0.408369 3 6 0 -5.095397 0.279507 0.031176 4 6 0 -4.066079 1.257622 0.506752 5 6 0 -2.851605 0.691591 0.352882 6 1 0 -4.344833 2.236774 0.897553 7 1 0 -1.858050 1.079161 0.580288 8 8 0 -6.309413 0.284731 -0.046012 9 8 0 -2.304502 -1.580180 -0.553324 10 6 0 4.219769 -0.755549 1.124155 11 6 0 3.365900 0.402962 0.771864 12 6 0 3.885579 1.294628 -0.346343 13 6 0 5.105418 0.817665 -1.039346 14 6 0 5.786215 -0.276309 -0.664156 15 6 0 5.342607 -1.072684 0.460944 16 1 0 3.073832 1.428220 -1.113808 17 1 0 2.347855 0.014669 0.488727 18 1 0 3.220995 1.026490 1.697334 19 1 0 3.867329 -1.357750 1.975928 20 1 0 5.431362 1.431314 -1.893431 21 1 0 6.692645 -0.606172 -1.192964 22 1 0 5.958454 -1.939376 0.743125 23 1 0 4.102775 2.318026 0.069310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1827761 0.1403365 0.1370300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.1157539437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.028206 0.001176 0.000758 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936822633264E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9979 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 -0.000330562 0.000397420 0.000154507 2 8 0.000291362 -0.000032233 -0.000007738 3 6 -0.000017299 0.000006099 0.000040088 4 6 -0.000060635 0.000127324 0.000127119 5 6 0.000041106 -0.000220807 -0.000268505 6 1 0.000028569 -0.000037196 -0.000049194 7 1 -0.000034416 0.000008446 0.000039817 8 8 -0.000010880 -0.000021737 -0.000053012 9 8 0.000044010 -0.000230652 -0.000000868 10 6 0.000065185 0.000090171 0.000023691 11 6 -0.000174875 -0.000022487 -0.000432800 12 6 0.000062924 0.000050358 -0.000041248 13 6 0.000020549 -0.000096984 0.000106036 14 6 -0.000013782 -0.000014256 0.000013312 15 6 -0.000097212 -0.000052962 0.000023693 16 1 -0.000032721 0.000054013 -0.000060468 17 1 0.000252548 0.000007253 0.000435896 18 1 -0.000039876 -0.000034714 -0.000024703 19 1 0.000013129 0.000026830 -0.000026411 20 1 0.000007739 0.000028115 -0.000022088 21 1 0.000017344 0.000072920 -0.000034914 22 1 -0.000035847 -0.000111561 0.000044894 23 1 0.000003640 0.000006640 0.000012896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435896 RMS 0.000130119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304035 RMS 0.000064638 Search for a saddle point. Step number 127 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 121 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00009 0.00000 0.00624 0.00911 0.01062 Eigenvalues --- 0.01257 0.01371 0.02019 0.02278 0.02935 Eigenvalues --- 0.03439 0.03542 0.03889 0.04049 0.04211 Eigenvalues --- 0.05239 0.06257 0.06710 0.06907 0.08020 Eigenvalues --- 0.09608 0.09828 0.10878 0.11439 0.11594 Eigenvalues --- 0.12286 0.13004 0.14788 0.15463 0.15975 Eigenvalues --- 0.18141 0.18686 0.21328 0.22237 0.23688 Eigenvalues --- 0.28551 0.30063 0.31576 0.32427 0.33367 Eigenvalues --- 0.34456 0.35226 0.35664 0.36009 0.36553 Eigenvalues --- 0.36994 0.37330 0.38672 0.41257 0.43835 Eigenvalues --- 0.44756 0.46885 0.50769 0.53364 0.64860 Eigenvalues --- 0.73998 0.76004 0.78864 0.86182 1.18469 Eigenvalues --- 1.32019 2.85982 4.78401 Eigenvectors required to have negative eigenvalues: D43 D44 D42 D3 R4 1 0.49697 0.49587 0.49447 -0.29330 -0.22893 D10 D11 D12 D35 D34 1 0.15813 -0.13991 -0.12200 0.06490 0.06490 RFO step: Lambda0=1.159772316D-06 Lambda=-1.39935297D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06128912 RMS(Int)= 0.05759596 Iteration 2 RMS(Cart)= 0.00942065 RMS(Int)= 0.03331084 Iteration 3 RMS(Cart)= 0.00212600 RMS(Int)= 0.00931068 Iteration 4 RMS(Cart)= 0.00078971 RMS(Int)= 0.00041950 Iteration 5 RMS(Cart)= 0.00003367 RMS(Int)= 0.00039996 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00039996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66329 -0.00019 0.00000 -0.00020 0.00003 2.66332 R2 2.82975 0.00004 0.00000 0.00019 0.00045 2.83020 R3 2.29869 0.00008 0.00000 0.00009 0.00009 2.29878 R4 10.36930 0.00004 0.00000 -0.04061 -0.04061 10.32870 R5 2.66299 0.00003 0.00000 -0.00011 -0.00024 2.66275 R6 2.82978 -0.00002 0.00000 -0.00011 -0.00041 2.82938 R7 2.29881 0.00003 0.00000 0.00001 0.00001 2.29882 R8 2.54869 -0.00004 0.00000 0.00000 -0.00006 2.54863 R9 2.06073 0.00001 0.00000 0.00002 0.00002 2.06075 R10 2.06065 -0.00003 0.00000 -0.00007 -0.00007 2.06058 R11 2.79995 0.00002 0.00000 0.00018 0.00017 2.80013 R12 2.53617 -0.00009 0.00000 0.00005 0.00006 2.53623 R13 2.08074 -0.00001 0.00000 -0.00003 -0.00003 2.08071 R14 2.87556 0.00002 0.00000 -0.00018 -0.00018 2.87538 R15 2.12739 -0.00009 0.00000 0.00038 0.00038 2.12777 R16 2.12649 0.00000 0.00000 -0.00018 -0.00018 2.12631 R17 2.80021 0.00006 0.00000 0.00012 0.00012 2.80033 R18 2.12607 -0.00001 0.00000 -0.00018 -0.00018 2.12589 R19 2.12734 -0.00001 0.00000 0.00007 0.00007 2.12740 R20 2.53606 0.00000 0.00000 -0.00004 -0.00003 2.53603 R21 2.08064 0.00001 0.00000 -0.00004 -0.00004 2.08061 R22 2.73642 -0.00001 0.00000 0.00006 0.00007 2.73649 R23 2.07875 -0.00001 0.00000 -0.00001 -0.00001 2.07874 R24 2.07874 0.00000 0.00000 -0.00001 -0.00001 2.07873 A1 1.88954 -0.00002 0.00000 -0.00026 -0.00103 1.88851 A2 2.04382 -0.00010 0.00000 0.00025 0.00130 2.04512 A3 3.11829 -0.00004 0.00000 0.00536 0.00227 3.12057 A4 2.34981 0.00012 0.00000 0.00002 -0.00026 2.34955 A5 1.27180 0.00005 0.00000 0.00377 0.00221 1.27401 A6 1.07803 0.00007 0.00000 -0.00381 -0.00248 1.07554 A7 1.87638 0.00005 0.00000 0.00037 0.00090 1.87728 A8 1.88969 -0.00003 0.00000 -0.00023 -0.00036 1.88933 A9 2.04262 0.00005 0.00000 0.00043 0.00049 2.04312 A10 2.35087 -0.00002 0.00000 -0.00020 -0.00013 2.35074 A11 1.88452 -0.00002 0.00000 0.00013 0.00006 1.88458 A12 2.12304 0.00002 0.00000 0.00043 0.00046 2.12351 A13 2.27562 0.00000 0.00000 -0.00055 -0.00052 2.27510 A14 1.88465 0.00001 0.00000 -0.00001 0.00042 1.88507 A15 2.12343 -0.00002 0.00000 -0.00051 -0.00073 2.12271 A16 2.27510 0.00000 0.00000 0.00052 0.00030 2.27540 A17 2.15245 0.00002 0.00000 -0.00035 -0.00037 2.15208 A18 2.01208 -0.00002 0.00000 -0.00005 -0.00004 2.01204 A19 2.11863 0.00000 0.00000 0.00039 0.00040 2.11902 A20 2.02203 0.00003 0.00000 -0.00018 -0.00021 2.02183 A21 1.88731 -0.00030 0.00000 -0.00135 -0.00134 1.88598 A22 1.88800 0.00006 0.00000 0.00104 0.00105 1.88906 A23 1.90300 0.00024 0.00000 0.00047 0.00048 1.90348 A24 1.90038 -0.00006 0.00000 0.00004 0.00005 1.90042 A25 1.85617 0.00004 0.00000 -0.00002 -0.00002 1.85614 A26 2.02216 -0.00007 0.00000 -0.00059 -0.00062 2.02155 A27 1.90123 0.00004 0.00000 -0.00005 -0.00004 1.90119 A28 1.90421 -0.00002 0.00000 0.00034 0.00035 1.90456 A29 1.88930 0.00000 0.00000 0.00081 0.00082 1.89012 A30 1.88228 0.00007 0.00000 -0.00027 -0.00026 1.88202 A31 1.85785 -0.00003 0.00000 -0.00023 -0.00023 1.85762 A32 2.15226 0.00002 0.00000 -0.00031 -0.00033 2.15193 A33 2.01206 -0.00002 0.00000 0.00018 0.00019 2.01225 A34 2.11884 0.00000 0.00000 0.00011 0.00012 2.11895 A35 2.10612 0.00001 0.00000 0.00022 0.00021 2.10634 A36 2.12711 -0.00001 0.00000 -0.00015 -0.00015 2.12696 A37 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A38 2.10633 -0.00001 0.00000 -0.00023 -0.00024 2.10609 A39 2.12681 0.00000 0.00000 0.00017 0.00017 2.12698 A40 2.05004 0.00000 0.00000 0.00006 0.00006 2.05011 A41 2.87824 -0.00011 0.00000 0.00127 0.00127 2.87950 D1 0.00082 -0.00005 0.00000 -0.00407 -0.00366 -0.00283 D2 3.13804 0.00007 0.00000 -0.00010 -0.00019 3.13785 D3 2.58160 0.00001 0.00000 0.65061 0.65074 -3.05085 D4 -0.00128 0.00007 0.00000 0.00402 0.00354 0.00225 D5 -3.14153 0.00003 0.00000 0.00497 0.00445 -3.13708 D6 -3.13741 -0.00008 0.00000 -0.00094 -0.00080 -3.13820 D7 0.00553 -0.00012 0.00000 0.00001 0.00011 0.00565 D8 -3.12991 0.00009 0.00000 -0.01249 -0.01149 -3.14139 D9 0.01303 0.00005 0.00000 -0.01155 -0.01057 0.00246 D10 -2.45760 0.00001 0.00000 -0.66040 -0.66031 -3.11790 D11 0.12712 0.00008 0.00000 -0.01077 -0.01047 0.11665 D12 -3.02053 -0.00006 0.00000 -0.00145 -0.00184 -3.02236 D13 -0.00013 0.00002 0.00000 0.00272 0.00252 0.00239 D14 -3.14055 -0.00001 0.00000 0.00214 0.00200 -3.13855 D15 -0.00069 0.00002 0.00000 -0.00020 -0.00030 -0.00099 D16 -3.13982 -0.00004 0.00000 -0.00399 -0.00385 3.13951 D17 3.13944 0.00006 0.00000 0.00053 0.00035 3.13979 D18 0.00031 0.00000 0.00000 -0.00327 -0.00320 -0.00290 D19 0.00117 -0.00005 0.00000 -0.00227 -0.00192 -0.00075 D20 3.14126 -0.00001 0.00000 -0.00333 -0.00294 3.13832 D21 3.14001 0.00002 0.00000 0.00198 0.00205 -3.14112 D22 -0.00309 0.00005 0.00000 0.00092 0.00103 -0.00206 D23 -0.07180 -0.00007 0.00000 -0.01343 -0.01343 -0.08523 D24 2.06950 0.00003 0.00000 -0.01400 -0.01400 2.05551 D25 -2.21020 -0.00005 0.00000 -0.01417 -0.01417 -2.22437 D26 3.07708 -0.00003 0.00000 -0.01085 -0.01085 3.06622 D27 -1.06480 0.00007 0.00000 -0.01142 -0.01142 -1.07622 D28 0.93868 -0.00001 0.00000 -0.01160 -0.01159 0.92708 D29 -0.00120 0.00010 0.00000 0.00423 0.00423 0.00303 D30 -3.14095 0.00008 0.00000 0.00566 0.00566 -3.13529 D31 3.13268 0.00006 0.00000 0.00149 0.00149 3.13417 D32 -0.00707 0.00004 0.00000 0.00293 0.00293 -0.00415 D33 0.10759 -0.00001 0.00000 0.01613 0.01613 0.12372 D34 2.24192 -0.00002 0.00000 0.01674 0.01674 2.25866 D35 -2.01981 -0.00004 0.00000 0.01663 0.01663 -2.00318 D36 -2.02542 0.00018 0.00000 0.01766 0.01766 -2.00775 D37 0.10891 0.00017 0.00000 0.01827 0.01827 0.12718 D38 2.13036 0.00015 0.00000 0.01816 0.01817 2.14853 D39 2.23944 0.00004 0.00000 0.01741 0.01741 2.25685 D40 -1.90942 0.00003 0.00000 0.01802 0.01802 -1.89140 D41 0.11204 0.00001 0.00000 0.01791 0.01791 0.12995 D42 2.50706 -0.00001 0.00000 0.10560 0.10561 2.61267 D43 -1.56381 -0.00002 0.00000 0.10478 0.10477 -1.45904 D44 0.48274 0.00005 0.00000 0.10505 0.10505 0.58779 D45 -0.08211 0.00004 0.00000 -0.01144 -0.01144 -0.09355 D46 3.06757 0.00004 0.00000 -0.00874 -0.00874 3.05883 D47 -2.22274 0.00003 0.00000 -0.01160 -0.01159 -2.23433 D48 0.92694 0.00002 0.00000 -0.00890 -0.00890 0.91804 D49 2.05692 0.00003 0.00000 -0.01161 -0.01161 2.04531 D50 -1.07659 0.00002 0.00000 -0.00891 -0.00891 -1.08550 D51 0.00958 -0.00001 0.00000 0.00216 0.00216 0.01173 D52 -3.13590 0.00000 0.00000 0.00405 0.00405 -3.13185 D53 -3.14059 0.00000 0.00000 -0.00070 -0.00070 -3.14128 D54 -0.00288 0.00001 0.00000 0.00120 0.00120 -0.00168 D55 0.03598 -0.00006 0.00000 0.00199 0.00198 0.03797 D56 -3.10737 -0.00004 0.00000 0.00061 0.00061 -3.10676 D57 -3.10189 -0.00008 0.00000 0.00017 0.00017 -3.10171 D58 0.03794 -0.00006 0.00000 -0.00120 -0.00120 0.03674 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.238788 0.001800 NO RMS Displacement 0.070239 0.001200 NO Predicted change in Energy=-2.761335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.632136 -1.688034 0.307535 2 8 0 -5.857983 -2.383416 0.299854 3 6 0 -6.568562 -1.979726 -0.848007 4 6 0 -5.733286 -0.983126 -1.590190 5 6 0 -4.584410 -0.810508 -0.905194 6 1 0 -6.076664 -0.527220 -2.519400 7 1 0 -3.724000 -0.175281 -1.117740 8 8 0 -7.664462 -2.477564 -1.024065 9 8 0 -3.876061 -1.905053 1.235452 10 6 0 1.707917 1.905272 1.510146 11 6 0 1.024322 1.632721 0.224052 12 6 0 1.888357 1.023501 -0.870260 13 6 0 3.258130 0.628043 -0.466193 14 6 0 3.769246 0.879372 0.748952 15 6 0 2.979940 1.555700 1.757186 16 1 0 1.366865 0.116985 -1.284794 17 1 0 0.154246 0.948190 0.429451 18 1 0 0.585829 2.597897 -0.153074 19 1 0 1.094560 2.413672 2.270186 20 1 0 3.847464 0.114425 -1.241502 21 1 0 4.793050 0.582938 1.020995 22 1 0 3.462492 1.764704 2.723365 23 1 0 1.977683 1.756094 -1.720374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409367 0.000000 3 C 2.273787 1.409068 0.000000 4 C 2.304514 2.355552 1.497242 0.000000 5 C 1.497679 2.355455 2.303737 1.348678 0.000000 6 H 3.380194 3.382525 2.268323 1.090500 2.216469 7 H 2.268158 3.382205 3.379395 2.216541 1.090410 8 O 3.404631 2.241649 1.216484 2.506647 3.504272 9 O 1.216461 2.243255 3.405282 3.504781 2.506423 10 C 7.386095 8.780689 9.442151 8.563085 7.266547 11 C 6.559718 7.968766 8.476496 7.469900 6.221129 12 C 7.159361 8.542952 8.974372 7.914183 6.727668 13 C 8.259489 9.631159 10.173992 9.203520 7.985460 14 C 8.796002 10.175019 10.844123 9.961858 8.681905 15 C 8.400417 9.785159 10.510003 9.673204 8.361016 16 H 6.463870 7.807787 8.219367 7.191360 6.035065 17 H 5.465711 6.874831 7.443168 6.517052 5.227730 18 H 6.768200 8.157287 8.521906 7.404070 6.238131 19 H 7.312390 8.673645 9.367418 8.547527 7.261479 20 H 8.806361 10.139560 10.631741 9.649713 8.489116 21 H 9.721135 11.079883 11.796044 10.957855 9.674123 22 H 9.125823 10.485779 11.287051 10.522341 9.195150 23 H 7.724257 9.089253 9.367800 8.184089 7.093167 6 7 8 9 10 6 H 0.000000 7 H 2.761076 0.000000 8 O 2.925913 4.564703 0.000000 9 O 4.565085 2.924508 4.448052 0.000000 10 C 9.096921 6.382806 10.652369 6.765711 0.000000 11 C 7.913020 5.255078 9.692637 6.128012 1.481763 12 C 8.280456 5.744291 10.175335 6.799924 2.544879 13 C 9.627495 7.058327 11.369213 7.759436 2.817870 14 C 10.469125 7.793945 12.047501 8.151100 2.425070 15 C 10.229850 7.496953 11.717758 7.697646 1.342115 16 H 7.572673 5.101983 9.400240 6.158616 3.335562 17 H 7.049596 4.323978 8.659139 5.003400 2.120802 18 H 7.730115 5.214952 9.725545 6.489455 2.122525 19 H 9.111281 6.434224 10.559202 6.665518 1.101062 20 H 10.026617 7.578015 11.802123 8.358614 3.918719 21 H 11.485536 8.814149 12.989940 9.021617 3.392032 22 H 11.123624 8.376354 12.483956 8.338786 2.137801 23 H 8.409784 6.050006 10.553656 7.510474 3.245194 11 12 13 14 15 11 C 0.000000 12 C 1.521586 0.000000 13 C 2.544742 1.481869 0.000000 14 C 2.894419 2.486035 1.342008 0.000000 15 C 2.486136 2.894523 2.425150 1.448088 0.000000 16 H 2.165965 1.124972 2.123245 3.238640 3.731695 17 H 1.125968 2.168423 3.246346 3.629744 3.180643 18 H 1.125196 2.165561 3.334600 3.728422 3.235280 19 H 2.191228 3.524924 3.918836 3.438339 2.133997 20 H 3.524656 2.191424 1.101009 2.133815 3.438313 21 H 3.992552 3.494021 2.137696 1.100024 2.185317 22 H 3.494089 3.992671 3.392203 2.185456 1.100018 23 H 2.169081 1.125773 2.117785 3.174258 3.624652 16 17 18 19 20 16 H 0.000000 17 H 2.258313 0.000000 18 H 2.836499 1.801980 0.000000 19 H 4.241084 2.533798 2.482929 0.000000 20 H 2.480978 4.138490 4.241529 5.019658 0.000000 21 H 4.156021 4.690611 4.810323 4.311715 2.496503 22 H 4.813726 4.107703 4.152506 2.496724 4.311820 23 H 1.802639 2.932469 2.258831 4.139672 2.533866 21 22 23 21 H 0.000000 22 H 2.462726 0.000000 23 H 4.100938 4.685248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.031069 -0.689845 -0.199949 2 8 0 -4.411985 -0.882624 -0.405432 3 6 0 -5.071265 0.292473 0.006843 4 6 0 -4.039587 1.264037 0.489996 5 6 0 -2.829361 0.681707 0.366796 6 1 0 -4.313088 2.252666 0.860132 7 1 0 -1.835437 1.060893 0.606226 8 8 0 -6.283401 0.311485 -0.094147 9 8 0 -2.291498 -1.608777 -0.497231 10 6 0 4.243330 -0.829014 1.072113 11 6 0 3.365106 0.339482 0.829287 12 6 0 3.841136 1.317146 -0.235040 13 6 0 5.033730 0.898850 -1.008787 14 6 0 5.735508 -0.212369 -0.737341 15 6 0 5.342075 -1.088552 0.346391 16 1 0 3.000326 1.507809 -0.957709 17 1 0 2.344687 -0.043556 0.546746 18 1 0 3.238008 0.892370 1.800999 19 1 0 3.929116 -1.490613 1.894240 20 1 0 5.321987 1.573210 -1.829986 21 1 0 6.623156 -0.495932 -1.321915 22 1 0 5.974314 -1.966840 0.543682 23 1 0 4.074382 2.305827 0.250214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1554698 0.1419211 0.1381922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.4447939134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.018744 -0.000751 -0.000532 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936924670410E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9979 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 -0.000239932 0.000198152 -0.000439394 2 8 0.000224939 -0.000148355 0.000542231 3 6 0.000000965 0.000094246 0.000019262 4 6 0.000170098 0.000061020 -0.000108446 5 6 0.000143866 -0.000091448 -0.000017930 6 1 -0.000037771 0.000015168 0.000005454 7 1 -0.000059751 0.000094913 0.000025604 8 8 0.000034659 -0.000058033 0.000017691 9 8 -0.000285660 -0.000169761 -0.000061681 10 6 0.000067117 0.000026362 -0.000009416 11 6 -0.000275164 -0.000003881 -0.000340108 12 6 0.000073999 0.000010735 -0.000020758 13 6 0.000002832 -0.000018419 0.000031402 14 6 0.000055221 0.000046302 0.000032086 15 6 -0.000161044 -0.000126477 0.000021228 16 1 -0.000049032 0.000039575 -0.000051346 17 1 0.000319239 0.000028094 0.000376968 18 1 -0.000031569 -0.000030498 -0.000035732 19 1 0.000022348 0.000007761 -0.000003924 20 1 0.000002047 0.000012395 -0.000012524 21 1 -0.000002191 -0.000013284 0.000005264 22 1 -0.000007525 -0.000002469 -0.000005916 23 1 0.000032310 0.000027903 0.000029986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542231 RMS 0.000141667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409817 RMS 0.000087234 Search for a saddle point. Step number 128 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- 0.00000 0.00005 0.00581 0.00874 0.01039 Eigenvalues --- 0.01362 0.01472 0.02001 0.02300 0.02936 Eigenvalues --- 0.03427 0.03537 0.03855 0.04015 0.04218 Eigenvalues --- 0.05304 0.06301 0.06788 0.06842 0.08011 Eigenvalues --- 0.09605 0.09938 0.11036 0.11392 0.11552 Eigenvalues --- 0.12288 0.13000 0.14686 0.15503 0.15974 Eigenvalues --- 0.18264 0.19440 0.21377 0.22247 0.27339 Eigenvalues --- 0.28019 0.30098 0.30770 0.32155 0.33203 Eigenvalues --- 0.34456 0.35109 0.35656 0.35975 0.36557 Eigenvalues --- 0.36993 0.37327 0.38723 0.40968 0.43895 Eigenvalues --- 0.44769 0.46777 0.50836 0.53439 0.61654 Eigenvalues --- 0.71345 0.75980 0.78884 0.86418 1.18438 Eigenvalues --- 1.32662 2.73590 4.74325 Eigenvectors required to have negative eigenvalues: D10 D3 D42 D43 D44 1 -0.69338 0.67677 0.13097 0.13076 0.13070 R4 D11 D36 D37 D33 1 -0.05336 -0.02177 0.02076 0.02059 0.02059 RFO step: Lambda0=1.150362664D-05 Lambda=-9.40706165D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01011231 RMS(Int)= 0.07334459 Iteration 2 RMS(Cart)= 0.00978760 RMS(Int)= 0.06110360 Iteration 3 RMS(Cart)= 0.00908176 RMS(Int)= 0.04298312 Iteration 4 RMS(Cart)= 0.00640673 RMS(Int)= 0.01831285 Iteration 5 RMS(Cart)= 0.00184426 RMS(Int)= 0.00203248 Iteration 6 RMS(Cart)= 0.00045475 RMS(Int)= 0.00106731 Iteration 7 RMS(Cart)= 0.00004290 RMS(Int)= 0.00105971 Iteration 8 RMS(Cart)= 0.00000348 RMS(Int)= 0.00105971 Iteration 9 RMS(Cart)= 0.00000003 RMS(Int)= 0.00105971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 -0.00026 0.00000 -0.00022 -0.00043 2.66289 R2 2.83020 -0.00003 0.00000 -0.00036 -0.00060 2.82960 R3 2.29878 -0.00019 0.00000 -0.00005 -0.00005 2.29873 R4 10.32870 0.00004 0.00000 -0.03204 -0.03204 10.29666 R5 2.66275 0.00007 0.00000 0.00004 0.00015 2.66291 R6 2.82938 0.00016 0.00000 0.00027 0.00055 2.82992 R7 2.29882 -0.00001 0.00000 -0.00003 -0.00003 2.29880 R8 2.54863 -0.00008 0.00000 0.00001 0.00007 2.54870 R9 2.06075 0.00001 0.00000 0.00005 0.00005 2.06079 R10 2.06058 0.00000 0.00000 0.00006 0.00006 2.06064 R11 2.80013 -0.00002 0.00000 -0.00012 -0.00012 2.80000 R12 2.53623 -0.00011 0.00000 -0.00009 -0.00009 2.53614 R13 2.08071 -0.00001 0.00000 0.00003 0.00003 2.08073 R14 2.87538 0.00002 0.00000 -0.00005 -0.00005 2.87533 R15 2.12777 -0.00016 0.00000 -0.00060 -0.00060 2.12717 R16 2.12631 0.00000 0.00000 0.00026 0.00026 2.12658 R17 2.80033 0.00004 0.00000 -0.00002 -0.00002 2.80031 R18 2.12589 0.00001 0.00000 0.00002 0.00002 2.12591 R19 2.12740 0.00000 0.00000 0.00018 0.00018 2.12758 R20 2.53603 0.00003 0.00000 0.00020 0.00020 2.53623 R21 2.08061 0.00000 0.00000 0.00000 0.00000 2.08060 R22 2.73649 -0.00002 0.00000 -0.00009 -0.00009 2.73641 R23 2.07874 0.00000 0.00000 0.00001 0.00001 2.07876 R24 2.07873 -0.00001 0.00000 0.00000 0.00000 2.07873 A1 1.88851 0.00031 0.00000 0.00050 0.00122 1.88973 A2 2.04512 -0.00041 0.00000 -0.00099 -0.00193 2.04319 A3 3.12057 -0.00029 0.00000 0.01610 0.01112 3.13169 A4 2.34955 0.00010 0.00000 0.00049 0.00071 2.35026 A5 1.27401 -0.00002 0.00000 -0.01524 -0.01379 1.26022 A6 1.07554 0.00012 0.00000 0.01569 0.01451 1.09006 A7 1.87728 -0.00023 0.00000 -0.00038 -0.00088 1.87640 A8 1.88933 0.00010 0.00000 0.00016 0.00028 1.88961 A9 2.04312 -0.00011 0.00000 -0.00048 -0.00055 2.04257 A10 2.35074 0.00000 0.00000 0.00033 0.00027 2.35100 A11 1.88458 -0.00006 0.00000 -0.00014 -0.00008 1.88449 A12 2.12351 0.00001 0.00000 -0.00028 -0.00031 2.12320 A13 2.27510 0.00006 0.00000 0.00042 0.00039 2.27549 A14 1.88507 -0.00012 0.00000 -0.00013 -0.00054 1.88454 A15 2.12271 0.00010 0.00000 0.00141 0.00161 2.12432 A16 2.27540 0.00002 0.00000 -0.00127 -0.00107 2.27433 A17 2.15208 0.00003 0.00000 0.00034 0.00034 2.15242 A18 2.01204 0.00000 0.00000 -0.00015 -0.00015 2.01189 A19 2.11902 -0.00003 0.00000 -0.00017 -0.00017 2.11885 A20 2.02183 0.00000 0.00000 -0.00028 -0.00028 2.02155 A21 1.88598 -0.00026 0.00000 0.00161 0.00161 1.88758 A22 1.88906 0.00007 0.00000 -0.00028 -0.00028 1.88878 A23 1.90348 0.00022 0.00000 0.00090 0.00090 1.90438 A24 1.90042 -0.00006 0.00000 0.00008 0.00008 1.90050 A25 1.85614 0.00004 0.00000 -0.00225 -0.00225 1.85390 A26 2.02155 -0.00003 0.00000 0.00038 0.00037 2.02192 A27 1.90119 0.00002 0.00000 0.00026 0.00026 1.90145 A28 1.90456 -0.00002 0.00000 -0.00053 -0.00053 1.90403 A29 1.89012 0.00000 0.00000 0.00087 0.00087 1.89099 A30 1.88202 0.00004 0.00000 -0.00127 -0.00127 1.88075 A31 1.85762 -0.00001 0.00000 0.00029 0.00029 1.85791 A32 2.15193 0.00001 0.00000 0.00002 0.00002 2.15194 A33 2.01225 -0.00001 0.00000 0.00014 0.00014 2.01239 A34 2.11895 0.00000 0.00000 -0.00016 -0.00016 2.11880 A35 2.10634 -0.00003 0.00000 -0.00027 -0.00027 2.10607 A36 2.12696 0.00001 0.00000 0.00013 0.00013 2.12708 A37 2.04989 0.00001 0.00000 0.00014 0.00014 2.05002 A38 2.10609 0.00003 0.00000 0.00012 0.00012 2.10621 A39 2.12698 -0.00002 0.00000 -0.00026 -0.00026 2.12672 A40 2.05011 -0.00001 0.00000 0.00015 0.00015 2.05026 A41 2.87950 -0.00009 0.00000 -0.02608 -0.02608 2.85342 D1 -0.00283 0.00000 0.00000 0.00374 0.00141 -0.00142 D2 3.13785 0.00002 0.00000 0.00226 0.00279 3.14064 D3 -3.05085 0.00001 0.00000 -0.65819 -0.65899 2.57335 D4 0.00225 -0.00001 0.00000 -0.00257 0.00018 0.00243 D5 -3.13708 -0.00003 0.00000 -0.00558 -0.00264 -3.13972 D6 -3.13820 -0.00002 0.00000 -0.00073 -0.00154 -3.13975 D7 0.00565 -0.00005 0.00000 -0.00373 -0.00436 0.00129 D8 -3.14139 -0.00004 0.00000 0.01348 0.00782 -3.13357 D9 0.00246 -0.00006 0.00000 0.01047 0.00500 0.00746 D10 -3.11790 0.00001 0.00000 0.62237 0.62169 -2.49621 D11 0.11665 0.00001 0.00000 -0.03471 -0.03636 0.08029 D12 -3.02236 0.00002 0.00000 -0.04622 -0.04389 -3.06626 D13 0.00239 0.00000 0.00000 -0.00351 -0.00237 0.00002 D14 -3.13855 -0.00002 0.00000 -0.00494 -0.00413 3.14050 D15 -0.00099 0.00000 0.00000 0.00193 0.00253 0.00154 D16 3.13951 0.00001 0.00000 0.00459 0.00378 -3.13989 D17 3.13979 0.00002 0.00000 0.00371 0.00474 -3.13866 D18 -0.00290 0.00004 0.00000 0.00637 0.00599 0.00309 D19 -0.00075 0.00001 0.00000 0.00038 -0.00161 -0.00235 D20 3.13832 0.00003 0.00000 0.00374 0.00154 3.13986 D21 -3.14112 -0.00001 0.00000 -0.00259 -0.00301 3.13906 D22 -0.00206 0.00001 0.00000 0.00078 0.00014 -0.00192 D23 -0.08523 -0.00006 0.00000 0.00382 0.00382 -0.08141 D24 2.05551 0.00003 0.00000 0.00607 0.00607 2.06158 D25 -2.22437 -0.00003 0.00000 0.00412 0.00412 -2.22025 D26 3.06622 -0.00003 0.00000 0.00099 0.00099 3.06721 D27 -1.07622 0.00006 0.00000 0.00324 0.00324 -1.07298 D28 0.92708 0.00000 0.00000 0.00130 0.00130 0.92838 D29 0.00303 0.00008 0.00000 -0.00242 -0.00242 0.00060 D30 -3.13529 0.00003 0.00000 -0.00373 -0.00373 -3.13902 D31 3.13417 0.00005 0.00000 0.00057 0.00057 3.13474 D32 -0.00415 0.00000 0.00000 -0.00073 -0.00073 -0.00488 D33 0.12372 -0.00001 0.00000 -0.00317 -0.00317 0.12055 D34 2.25866 -0.00001 0.00000 -0.00156 -0.00156 2.25710 D35 -2.00318 -0.00002 0.00000 -0.00135 -0.00135 -2.00453 D36 -2.00775 0.00017 0.00000 -0.00581 -0.00581 -2.01356 D37 0.12718 0.00016 0.00000 -0.00420 -0.00420 0.12299 D38 2.14853 0.00015 0.00000 -0.00399 -0.00399 2.14454 D39 2.25685 0.00003 0.00000 -0.00367 -0.00367 2.25317 D40 -1.89140 0.00003 0.00000 -0.00206 -0.00206 -1.89346 D41 0.12995 0.00002 0.00000 -0.00185 -0.00185 0.12809 D42 2.61267 0.00001 0.00000 0.04806 0.04806 2.66073 D43 -1.45904 -0.00002 0.00000 0.04940 0.04940 -1.40965 D44 0.58779 0.00004 0.00000 0.04874 0.04874 0.63653 D45 -0.09355 0.00004 0.00000 0.00147 0.00147 -0.09207 D46 3.05883 0.00002 0.00000 0.00133 0.00133 3.06015 D47 -2.23433 0.00004 0.00000 0.00018 0.00018 -2.23415 D48 0.91804 0.00001 0.00000 0.00004 0.00004 0.91808 D49 2.04531 0.00002 0.00000 0.00005 0.00005 2.04536 D50 -1.08550 0.00000 0.00000 -0.00009 -0.00009 -1.08559 D51 0.01173 -0.00002 0.00000 0.00000 0.00000 0.01173 D52 -3.13185 -0.00003 0.00000 -0.00209 -0.00209 -3.13395 D53 -3.14128 0.00001 0.00000 0.00015 0.00015 -3.14113 D54 -0.00168 -0.00001 0.00000 -0.00194 -0.00194 -0.00362 D55 0.03797 -0.00004 0.00000 0.00039 0.00039 0.03836 D56 -3.10676 0.00001 0.00000 0.00164 0.00164 -3.10512 D57 -3.10171 -0.00003 0.00000 0.00239 0.00239 -3.09933 D58 0.03674 0.00002 0.00000 0.00364 0.00364 0.04038 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.122462 0.001800 NO RMS Displacement 0.035677 0.001200 NO Predicted change in Energy= 3.246673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630909 -1.692361 0.317100 2 8 0 -5.865686 -2.370773 0.289647 3 6 0 -6.550044 -1.958830 -0.871240 4 6 0 -5.689226 -0.972582 -1.598499 5 6 0 -4.549649 -0.816022 -0.894310 6 1 0 -6.011860 -0.510556 -2.532138 7 1 0 -3.678424 -0.190799 -1.092119 8 8 0 -7.647654 -2.445057 -1.067801 9 8 0 -3.894161 -1.921688 1.257485 10 6 0 1.711966 1.908835 1.516927 11 6 0 1.004627 1.617168 0.248058 12 6 0 1.850932 1.000967 -0.856116 13 6 0 3.232490 0.622769 -0.476415 14 6 0 3.766673 0.893152 0.724754 15 6 0 2.992160 1.574232 1.741164 16 1 0 1.328452 0.085375 -1.248911 17 1 0 0.141746 0.931588 0.477193 18 1 0 0.552629 2.575458 -0.131098 19 1 0 1.110165 2.421142 2.283573 20 1 0 3.810265 0.105198 -1.257771 21 1 0 4.798024 0.607588 0.979389 22 1 0 3.493007 1.800668 2.694010 23 1 0 1.917016 1.724115 -1.716503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409138 0.000000 3 C 2.272936 1.409149 0.000000 4 C 2.303831 2.356092 1.497531 0.000000 5 C 1.497360 2.356047 2.303937 1.348714 0.000000 6 H 3.379622 3.382934 2.268418 1.090524 2.216721 7 H 2.268879 3.383146 3.379486 2.216062 1.090443 8 O 3.403712 2.241337 1.216471 2.507043 3.504496 9 O 1.216434 2.241718 3.403904 3.504241 2.506468 10 C 7.391905 8.788746 9.429898 8.531476 7.242011 11 C 6.535825 7.943966 8.432891 7.411089 6.170526 12 C 7.116510 8.498682 8.907134 7.829432 6.653596 13 C 8.235443 9.608587 10.125142 9.132427 7.925051 14 C 8.796047 10.179630 10.821999 9.914257 8.643139 15 C 8.414854 9.804662 10.505277 9.643966 8.338940 16 H 6.413011 7.755994 8.148135 7.105581 5.957376 17 H 5.448759 6.857842 7.413018 6.475692 5.190794 18 H 6.729356 8.114000 8.459051 7.328206 6.173967 19 H 7.331292 8.694865 9.371008 8.533438 7.253389 20 H 8.772962 10.106877 10.570980 9.566506 8.418368 21 H 9.727958 11.093290 11.780915 10.914433 9.639315 22 H 9.156907 10.524590 11.300783 10.508565 9.187350 23 H 7.660493 9.020154 9.271982 8.070998 6.996145 6 7 8 9 10 6 H 0.000000 7 H 2.760584 0.000000 8 O 2.926158 4.564763 0.000000 9 O 4.564776 2.926287 4.446299 0.000000 10 C 9.050186 6.346013 10.641413 6.794768 0.000000 11 C 7.841415 5.195747 9.648581 6.127036 1.481697 12 C 8.180297 5.661253 10.106584 6.783459 2.544576 13 C 9.537737 6.985822 11.319842 7.763364 2.817689 14 C 10.401801 7.739861 12.026794 8.178967 2.425072 15 C 10.182329 7.459190 11.715401 7.738011 1.342065 16 H 7.475426 5.016938 9.327721 6.130743 3.334958 17 H 7.000194 4.279742 8.629223 5.003857 2.121709 18 H 7.640745 5.145634 9.660623 6.475062 2.122366 19 H 9.083455 6.414679 10.564610 6.704946 1.101076 20 H 9.923574 7.496368 11.739838 8.354218 3.918535 21 H 11.420799 8.762347 12.977077 9.056967 3.392041 22 H 11.090395 8.350457 12.501669 8.395819 2.137599 23 H 8.278048 5.946906 10.453981 7.477048 3.245186 11 12 13 14 15 11 C 0.000000 12 C 1.521557 0.000000 13 C 2.545008 1.481859 0.000000 14 C 2.894882 2.486129 1.342113 0.000000 15 C 2.486262 2.894286 2.425015 1.448043 0.000000 16 H 2.166141 1.124981 2.123888 3.239256 3.731644 17 H 1.125650 2.168835 3.249221 3.633575 3.183626 18 H 1.125336 2.165702 3.333751 3.727294 3.234058 19 H 2.191081 3.524667 3.918666 3.438271 2.133863 20 H 3.524937 2.191510 1.101009 2.133817 3.438163 21 H 3.992989 3.494163 2.137871 1.100032 2.185371 22 H 3.494050 3.992408 3.392184 2.185508 1.100016 23 H 2.168730 1.125867 2.116897 3.173558 3.624066 16 17 18 19 20 16 H 0.000000 17 H 2.259155 0.000000 18 H 2.837590 1.800320 0.000000 19 H 4.240506 2.533696 2.483001 0.000000 20 H 2.481908 4.141384 4.240728 5.019488 0.000000 21 H 4.156435 4.694476 4.809269 4.311633 2.496587 22 H 4.813953 4.111025 4.150585 2.496274 4.311825 23 H 1.802919 2.931209 2.258283 4.139742 2.532928 21 22 23 21 H 0.000000 22 H 2.463013 0.000000 23 H 4.100570 4.684253 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.030754 -0.705739 -0.212122 2 8 0 -4.416359 -0.875689 -0.404177 3 6 0 -5.051463 0.308976 0.018803 4 6 0 -3.998960 1.260615 0.497571 5 6 0 -2.799800 0.659159 0.358669 6 1 0 -4.252864 2.250799 0.877455 7 1 0 -1.797921 1.020934 0.591953 8 8 0 -6.263717 0.349759 -0.073816 9 8 0 -2.310692 -1.635481 -0.523251 10 6 0 4.249195 -0.845464 1.061877 11 6 0 3.342565 0.302790 0.827436 12 6 0 3.796788 1.301541 -0.226753 13 6 0 5.003762 0.922418 -0.998365 14 6 0 5.733596 -0.172399 -0.733815 15 6 0 5.358137 -1.068736 0.339702 16 1 0 2.954025 1.476710 -0.951079 17 1 0 2.331746 -0.101316 0.541029 18 1 0 3.199776 0.843440 1.804007 19 1 0 3.949073 -1.522694 1.876527 20 1 0 5.277957 1.611801 -1.811869 21 1 0 6.630177 -0.427870 -1.317721 22 1 0 6.013139 -1.931018 0.533291 23 1 0 4.002644 2.291532 0.268339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1539581 0.1426963 0.1388882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.6813827273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006183 -0.000334 -0.000085 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936873450517E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9979 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 0.000144456 -0.000106800 -0.000120984 2 8 0.000025444 0.000048580 0.000092439 3 6 -0.000003549 -0.000007422 -0.000064893 4 6 -0.000048852 -0.000049650 -0.000011390 5 6 -0.000171132 0.000153397 -0.000075800 6 1 0.000022107 -0.000053774 -0.000016995 7 1 0.000006494 -0.000031326 0.000088329 8 8 -0.000057868 0.000046594 -0.000026984 9 8 0.000034089 -0.000003845 0.000118421 10 6 -0.000018830 0.000186359 -0.000032566 11 6 -0.000290890 0.000129492 -0.000420631 12 6 0.000108232 0.000163414 -0.000132058 13 6 0.000045873 -0.000091934 0.000199825 14 6 -0.000063777 -0.000123190 -0.000052522 15 6 -0.000095704 -0.000061555 0.000034409 16 1 0.000021407 0.000046995 -0.000007077 17 1 0.000321589 -0.000210035 0.000484449 18 1 0.000083807 0.000021721 -0.000046199 19 1 0.000001286 -0.000039229 0.000022624 20 1 -0.000017223 0.000005306 -0.000017159 21 1 0.000013740 0.000071272 -0.000035178 22 1 -0.000010805 -0.000083389 0.000028409 23 1 -0.000049892 -0.000010981 -0.000008469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484449 RMS 0.000122266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338088 RMS 0.000067570 Search for a saddle point. Step number 129 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 127 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- 0.00000 0.00001 0.00621 0.00897 0.01063 Eigenvalues --- 0.01255 0.01366 0.02024 0.02277 0.02933 Eigenvalues --- 0.03437 0.03542 0.03892 0.04044 0.04212 Eigenvalues --- 0.05224 0.06227 0.06647 0.06849 0.08017 Eigenvalues --- 0.09605 0.09823 0.10856 0.11438 0.11588 Eigenvalues --- 0.12285 0.13004 0.14788 0.15460 0.15966 Eigenvalues --- 0.18134 0.18679 0.21322 0.22244 0.23576 Eigenvalues --- 0.28542 0.30064 0.31570 0.32421 0.33364 Eigenvalues --- 0.34457 0.35223 0.35664 0.36008 0.36558 Eigenvalues --- 0.36994 0.37329 0.38672 0.41247 0.43840 Eigenvalues --- 0.44768 0.46886 0.50770 0.53362 0.64744 Eigenvalues --- 0.73956 0.76006 0.78862 0.86184 1.18466 Eigenvalues --- 1.31990 2.84945 4.77991 Eigenvectors required to have negative eigenvalues: D10 D3 D43 D42 D44 1 -0.67598 0.63652 0.19802 0.19795 0.19793 R4 D11 D12 D34 D37 1 -0.08707 -0.04668 -0.03947 0.02434 0.02411 RFO step: Lambda0=1.240341006D-05 Lambda=-7.92747805D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283795 RMS(Int)= 0.10228567 Iteration 2 RMS(Cart)= 0.00200956 RMS(Int)= 0.09997643 Iteration 3 RMS(Cart)= 0.00181277 RMS(Int)= 0.09770895 Iteration 4 RMS(Cart)= 0.00163878 RMS(Int)= 0.09547884 Iteration 5 RMS(Cart)= 0.00148398 RMS(Int)= 0.09328214 Iteration 6 RMS(Cart)= 0.00134718 RMS(Int)= 0.09111519 Iteration 7 RMS(Cart)= 0.00122466 RMS(Int)= 0.08897471 Iteration 8 RMS(Cart)= 0.00111503 RMS(Int)= 0.08685764 Iteration 9 RMS(Cart)= 0.00101680 RMS(Int)= 0.08476112 Iteration 10 RMS(Cart)= 0.00092825 RMS(Int)= 0.08268245 Iteration 11 RMS(Cart)= 0.00084855 RMS(Int)= 0.08061904 Iteration 12 RMS(Cart)= 0.00077696 RMS(Int)= 0.07856836 Iteration 13 RMS(Cart)= 0.00071139 RMS(Int)= 0.07652787 Iteration 14 RMS(Cart)= 0.00065232 RMS(Int)= 0.07449500 Iteration 15 RMS(Cart)= 0.00059869 RMS(Int)= 0.07246702 Iteration 16 RMS(Cart)= 0.00055013 RMS(Int)= 0.07044097 Iteration 17 RMS(Cart)= 0.00050544 RMS(Int)= 0.06841352 Iteration 18 RMS(Cart)= 0.00046491 RMS(Int)= 0.06638079 Iteration 19 RMS(Cart)= 0.00042788 RMS(Int)= 0.06433803 Iteration 20 RMS(Cart)= 0.00039404 RMS(Int)= 0.06227916 Iteration 21 RMS(Cart)= 0.00036304 RMS(Int)= 0.06019601 Iteration 22 RMS(Cart)= 0.00033461 RMS(Int)= 0.05807695 Iteration 23 RMS(Cart)= 0.00030858 RMS(Int)= 0.05590418 Iteration 24 RMS(Cart)= 0.00028464 RMS(Int)= 0.05364799 Iteration 25 RMS(Cart)= 0.00026258 RMS(Int)= 0.05125150 Iteration 26 RMS(Cart)= 0.00024214 RMS(Int)= 0.04858427 Iteration 27 RMS(Cart)= 0.00022052 RMS(Int)= 0.04439905 Iteration 28 RMS(Cart)= 0.00019956 RMS(Int)= 0.04222684 Iteration 29 RMS(Cart)= 0.00018292 RMS(Int)= 0.04018919 Iteration 30 RMS(Cart)= 0.00019017 RMS(Int)= 0.03815405 Iteration 31 RMS(Cart)= 0.00229981 RMS(Int)= 0.01553200 Iteration 32 RMS(Cart)= 0.00138306 RMS(Int)= 0.00175677 Iteration 33 RMS(Cart)= 0.00063597 RMS(Int)= 0.00170160 Iteration 34 RMS(Cart)= 0.00000591 RMS(Int)= 0.00103927 Iteration 35 RMS(Cart)= 0.00002220 RMS(Int)= 0.00103923 Iteration 36 RMS(Cart)= 0.00000010 RMS(Int)= 0.00103923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 0.00003 0.00000 0.00047 -0.00031 2.66258 R2 2.82960 0.00005 0.00000 0.00010 -0.00081 2.82879 R3 2.29873 0.00011 0.00000 0.00016 0.00016 2.29889 R4 10.29666 0.00005 0.00000 -0.02488 -0.02488 10.27178 R5 2.66291 0.00010 0.00000 -0.00021 0.00023 2.66313 R6 2.82992 -0.00005 0.00000 -0.00104 0.00000 2.82992 R7 2.29880 0.00004 0.00000 0.00000 0.00000 2.29880 R8 2.54870 0.00003 0.00000 0.00015 0.00036 2.54906 R9 2.06079 -0.00001 0.00000 0.00014 0.00014 2.06094 R10 2.06064 -0.00003 0.00000 -0.00014 -0.00014 2.06050 R11 2.80000 -0.00003 0.00000 0.00022 0.00022 2.80022 R12 2.53614 -0.00005 0.00000 -0.00011 -0.00011 2.53602 R13 2.08073 0.00000 0.00000 0.00001 0.00001 2.08074 R14 2.87533 0.00002 0.00000 -0.00018 -0.00018 2.87514 R15 2.12717 0.00002 0.00000 0.00032 0.00032 2.12749 R16 2.12658 0.00000 0.00000 -0.00008 -0.00008 2.12650 R17 2.80031 0.00004 0.00000 0.00015 0.00015 2.80046 R18 2.12591 -0.00005 0.00000 -0.00019 -0.00019 2.12572 R19 2.12758 0.00000 0.00000 -0.00001 -0.00001 2.12757 R20 2.53623 -0.00009 0.00000 0.00003 0.00003 2.53626 R21 2.08060 0.00000 0.00000 0.00003 0.00003 2.08064 R22 2.73641 0.00002 0.00000 0.00004 0.00004 2.73644 R23 2.07876 -0.00001 0.00000 -0.00004 -0.00004 2.07872 R24 2.07873 0.00000 0.00000 -0.00001 -0.00001 2.07872 A1 1.88973 -0.00006 0.00000 -0.00163 0.00104 1.89077 A2 2.04319 -0.00001 0.00000 0.00295 -0.00066 2.04253 A3 3.13169 -0.00005 0.00000 0.01409 0.00910 3.14079 A4 2.35026 0.00008 0.00000 -0.00131 -0.00039 2.34988 A5 1.26022 0.00011 0.00000 -0.01472 -0.00927 1.25095 A6 1.09006 -0.00003 0.00000 0.01341 0.00887 1.09893 A7 1.87640 0.00004 0.00000 0.00130 -0.00055 1.87585 A8 1.88961 -0.00002 0.00000 -0.00056 -0.00011 1.88950 A9 2.04257 0.00007 0.00000 0.00031 0.00008 2.04266 A10 2.35100 -0.00005 0.00000 0.00025 0.00002 2.35103 A11 1.88449 0.00001 0.00000 0.00013 0.00035 1.88485 A12 2.12320 -0.00001 0.00000 -0.00028 -0.00040 2.12280 A13 2.27549 0.00000 0.00000 0.00016 0.00005 2.27554 A14 1.88454 0.00004 0.00000 0.00077 -0.00074 1.88380 A15 2.12432 -0.00011 0.00000 0.00029 0.00104 2.12536 A16 2.27433 0.00007 0.00000 -0.00106 -0.00030 2.27403 A17 2.15242 -0.00005 0.00000 0.00057 0.00056 2.15299 A18 2.01189 0.00004 0.00000 -0.00067 -0.00067 2.01122 A19 2.11885 0.00001 0.00000 0.00011 0.00011 2.11896 A20 2.02155 0.00008 0.00000 -0.00014 -0.00015 2.02140 A21 1.88758 -0.00034 0.00000 -0.00048 -0.00048 1.88711 A22 1.88878 0.00004 0.00000 -0.00018 -0.00017 1.88860 A23 1.90438 0.00017 0.00000 0.00052 0.00052 1.90490 A24 1.90050 -0.00010 0.00000 0.00085 0.00086 1.90136 A25 1.85390 0.00015 0.00000 -0.00065 -0.00065 1.85325 A26 2.02192 -0.00009 0.00000 0.00042 0.00041 2.02233 A27 1.90145 0.00006 0.00000 0.00015 0.00016 1.90160 A28 1.90403 -0.00002 0.00000 -0.00041 -0.00041 1.90362 A29 1.89099 -0.00005 0.00000 -0.00010 -0.00010 1.89089 A30 1.88075 0.00013 0.00000 0.00011 0.00011 1.88087 A31 1.85791 -0.00003 0.00000 -0.00023 -0.00023 1.85769 A32 2.15194 0.00003 0.00000 0.00015 0.00014 2.15209 A33 2.01239 -0.00004 0.00000 -0.00045 -0.00045 2.01195 A34 2.11880 0.00001 0.00000 0.00029 0.00030 2.11909 A35 2.10607 0.00003 0.00000 0.00009 0.00009 2.10616 A36 2.12708 -0.00002 0.00000 -0.00006 -0.00006 2.12702 A37 2.05002 -0.00001 0.00000 -0.00003 -0.00003 2.05000 A38 2.10621 0.00000 0.00000 -0.00022 -0.00023 2.10598 A39 2.12672 0.00002 0.00000 0.00028 0.00028 2.12700 A40 2.05026 -0.00002 0.00000 -0.00006 -0.00006 2.05020 A41 2.85342 -0.00009 0.00000 -0.02028 -0.02028 2.83314 D1 -0.00142 0.00004 0.00000 -0.00028 -0.00145 -0.00287 D2 3.14064 -0.00001 0.00000 -0.00060 -0.00036 3.14029 D3 2.57335 0.00002 0.00000 -0.84087 -0.84120 1.73215 D4 0.00243 -0.00007 0.00000 0.00029 0.00167 0.00411 D5 -3.13972 -0.00003 0.00000 -0.00138 0.00010 -3.13962 D6 -3.13975 0.00000 0.00000 0.00070 0.00030 -3.13944 D7 0.00129 0.00003 0.00000 -0.00096 -0.00127 0.00002 D8 -3.13357 -0.00004 0.00000 -0.00025 -0.00308 -3.13665 D9 0.00746 0.00000 0.00000 -0.00192 -0.00465 0.00281 D10 -2.49621 0.00002 0.00000 0.80542 0.80510 -1.69111 D11 0.08029 0.00000 0.00000 -0.03531 -0.03611 0.04418 D12 -3.06626 0.00003 0.00000 -0.03451 -0.03339 -3.09965 D13 0.00002 -0.00001 0.00000 0.00017 0.00075 0.00077 D14 3.14050 0.00000 0.00000 -0.00033 0.00008 3.14058 D15 0.00154 -0.00004 0.00000 0.00001 0.00031 0.00184 D16 -3.13989 -0.00002 0.00000 -0.00147 -0.00188 3.14142 D17 -3.13866 -0.00004 0.00000 0.00064 0.00115 -3.13751 D18 0.00309 -0.00003 0.00000 -0.00085 -0.00103 0.00206 D19 -0.00235 0.00006 0.00000 -0.00018 -0.00117 -0.00352 D20 3.13986 0.00002 0.00000 0.00168 0.00058 3.14045 D21 3.13906 0.00004 0.00000 0.00148 0.00127 3.14032 D22 -0.00192 0.00001 0.00000 0.00334 0.00302 0.00111 D23 -0.08141 -0.00008 0.00000 0.00353 0.00353 -0.07788 D24 2.06158 -0.00006 0.00000 0.00374 0.00374 2.06532 D25 -2.22025 -0.00004 0.00000 0.00265 0.00265 -2.21760 D26 3.06721 0.00000 0.00000 0.00194 0.00194 3.06916 D27 -1.07298 0.00002 0.00000 0.00215 0.00215 -1.07083 D28 0.92838 0.00004 0.00000 0.00106 0.00106 0.92943 D29 0.00060 0.00008 0.00000 0.00314 0.00314 0.00374 D30 -3.13902 0.00008 0.00000 0.00307 0.00307 -3.13595 D31 3.13474 -0.00001 0.00000 0.00482 0.00482 3.13956 D32 -0.00488 -0.00001 0.00000 0.00475 0.00475 -0.00013 D33 0.12055 0.00002 0.00000 -0.00791 -0.00791 0.11264 D34 2.25710 -0.00006 0.00000 -0.00762 -0.00762 2.24948 D35 -2.00453 -0.00007 0.00000 -0.00803 -0.00803 -2.01256 D36 -2.01356 0.00028 0.00000 -0.00759 -0.00759 -2.02115 D37 0.12299 0.00019 0.00000 -0.00730 -0.00730 0.11569 D38 2.14454 0.00018 0.00000 -0.00771 -0.00771 2.13683 D39 2.25317 0.00006 0.00000 -0.00757 -0.00757 2.24560 D40 -1.89346 -0.00003 0.00000 -0.00728 -0.00728 -1.90074 D41 0.12809 -0.00004 0.00000 -0.00769 -0.00769 0.12040 D42 2.66073 0.00000 0.00000 0.03184 0.03184 2.69257 D43 -1.40965 -0.00001 0.00000 0.03168 0.03168 -1.37797 D44 0.63653 0.00004 0.00000 0.03260 0.03260 0.66913 D45 -0.09207 0.00002 0.00000 0.00640 0.00640 -0.08568 D46 3.06015 0.00000 0.00000 0.00689 0.00689 3.06705 D47 -2.23415 0.00005 0.00000 0.00598 0.00598 -2.22817 D48 0.91808 0.00003 0.00000 0.00647 0.00647 0.92455 D49 2.04536 0.00004 0.00000 0.00624 0.00624 2.05160 D50 -1.08559 0.00002 0.00000 0.00673 0.00673 -1.07887 D51 0.01173 -0.00002 0.00000 0.00011 0.00011 0.01184 D52 -3.13395 0.00001 0.00000 0.00120 0.00120 -3.13274 D53 -3.14113 0.00001 0.00000 -0.00042 -0.00042 -3.14154 D54 -0.00362 0.00003 0.00000 0.00068 0.00068 -0.00294 D55 0.03836 -0.00003 0.00000 -0.00521 -0.00521 0.03315 D56 -3.10512 -0.00003 0.00000 -0.00514 -0.00514 -3.11026 D57 -3.09933 -0.00005 0.00000 -0.00626 -0.00625 -3.10558 D58 0.04038 -0.00005 0.00000 -0.00619 -0.00619 0.03419 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.086221 0.001800 NO RMS Displacement 0.025902 0.001200 NO Predicted change in Energy= 4.534750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.628728 -1.695172 0.322419 2 8 0 -5.863542 -2.372035 0.274434 3 6 0 -6.533236 -1.948761 -0.891066 4 6 0 -5.661886 -0.957903 -1.599263 5 6 0 -4.530134 -0.809626 -0.880449 6 1 0 -5.972016 -0.488650 -2.533624 7 1 0 -3.655952 -0.183924 -1.062678 8 8 0 -7.628965 -2.431699 -1.105442 9 8 0 -3.904002 -1.933695 1.269941 10 6 0 1.713567 1.912235 1.518903 11 6 0 0.991195 1.604426 0.262240 12 6 0 1.825606 0.978640 -0.845455 13 6 0 3.216429 0.618236 -0.482335 14 6 0 3.765190 0.905293 0.708367 15 6 0 2.998561 1.587768 1.729835 16 1 0 1.305326 0.052761 -1.216152 17 1 0 0.133294 0.918924 0.510355 18 1 0 0.530776 2.556995 -0.121058 19 1 0 1.118720 2.429470 2.287669 20 1 0 3.788026 0.099764 -1.267652 21 1 0 4.803379 0.633660 0.950035 22 1 0 3.509537 1.823724 2.674955 23 1 0 1.871389 1.689155 -1.717599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408976 0.000000 3 C 2.272445 1.409270 0.000000 4 C 2.303007 2.356093 1.497529 0.000000 5 C 1.496932 2.356450 2.304378 1.348903 0.000000 6 H 3.378920 3.382912 2.268235 1.090600 2.216988 7 H 2.269065 3.383660 3.379773 2.216019 1.090369 8 O 3.403333 2.241502 1.216473 2.507056 3.504924 9 O 1.216519 2.241199 3.403388 3.503521 2.505944 10 C 7.393893 8.792966 9.419395 8.506348 7.221442 11 C 6.517246 7.924633 8.400733 7.368461 6.133389 12 C 7.083193 8.461925 8.856748 7.770518 6.602617 13 C 8.218636 9.589593 10.090218 9.086045 7.887112 14 C 8.795978 10.180455 10.805619 9.882632 8.618451 15 C 8.422235 9.815045 10.499110 9.621158 8.321198 16 H 6.374595 7.713245 8.096593 7.050550 5.908384 17 H 5.435592 6.844568 7.391225 6.446477 5.164279 18 H 6.700603 8.083258 8.413978 7.272459 6.125653 19 H 7.342209 8.709739 9.371537 8.518167 7.241428 20 H 8.751677 10.081695 10.529326 9.514696 8.376676 21 H 9.735604 11.102875 11.771889 10.888239 9.620198 22 H 9.173244 10.546161 11.305107 10.493874 9.176696 23 H 7.607027 8.960504 9.195396 7.985684 6.922733 6 7 8 9 10 6 H 0.000000 7 H 2.760560 0.000000 8 O 2.925854 4.564992 0.000000 9 O 4.564203 2.926489 4.445874 0.000000 10 C 9.014178 6.315867 10.632019 6.812506 0.000000 11 C 7.790002 5.152628 9.616029 6.123456 1.481813 12 C 8.112075 5.607692 10.054198 6.766461 2.544473 13 C 9.479478 6.943334 11.283303 7.764236 2.817443 14 C 10.356967 7.706902 12.010503 8.197056 2.424883 15 C 10.146913 7.430986 11.710645 7.762575 1.342006 16 H 7.415427 4.969291 9.273960 6.104405 3.332391 17 H 6.965765 4.248422 8.607562 5.001416 2.121579 18 H 7.575139 5.091952 9.614440 6.462850 2.122306 19 H 9.057529 6.391568 10.567221 6.730581 1.101079 20 H 9.859378 7.452200 11.695396 8.351145 3.918331 21 H 11.380008 8.733827 12.968599 9.083619 3.391947 22 H 11.062379 8.327352 12.508647 8.429284 2.137709 23 H 8.180938 5.872720 10.373664 7.443492 3.248018 11 12 13 14 15 11 C 0.000000 12 C 1.521459 0.000000 13 C 2.545315 1.481937 0.000000 14 C 2.895318 2.486309 1.342130 0.000000 15 C 2.486690 2.894647 2.425110 1.448064 0.000000 16 H 2.166099 1.124882 2.123809 3.237517 3.728556 17 H 1.125819 2.169264 3.252933 3.637316 3.185003 18 H 1.125296 2.166228 3.331973 3.725252 3.233445 19 H 2.190736 3.524353 3.918402 3.438184 2.133880 20 H 3.525172 2.191293 1.101026 2.134022 3.438363 21 H 3.993519 3.494271 2.137833 1.100011 2.185356 22 H 3.494471 3.992879 3.392285 2.185484 1.100011 23 H 2.168336 1.125861 2.117044 3.175883 3.628443 16 17 18 19 20 16 H 0.000000 17 H 2.259364 0.000000 18 H 2.840836 1.799986 0.000000 19 H 4.237963 2.532126 2.482721 0.000000 20 H 2.483679 4.146010 4.238200 5.019266 0.000000 21 H 4.155260 4.699403 4.806411 4.311718 2.496822 22 H 4.809945 4.111348 4.150710 2.496583 4.312046 23 H 1.802682 2.928824 2.258171 4.142070 2.530239 21 22 23 21 H 0.000000 22 H 2.462850 0.000000 23 H 4.102060 4.690007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.029813 -0.717592 -0.216927 2 8 0 -4.417232 -0.867731 -0.411194 3 6 0 -5.036626 0.321040 0.023796 4 6 0 -3.971435 1.253884 0.511408 5 6 0 -2.779976 0.638456 0.365755 6 1 0 -4.212353 2.244198 0.899539 7 1 0 -1.773673 0.985076 0.602641 8 8 0 -6.248207 0.379029 -0.068482 9 8 0 -2.322237 -1.653931 -0.537122 10 6 0 4.252173 -0.851319 1.057616 11 6 0 3.325900 0.281284 0.823100 12 6 0 3.763513 1.287939 -0.230456 13 6 0 4.983258 0.935238 -0.994630 14 6 0 5.732642 -0.145961 -0.728648 15 6 0 5.367341 -1.053535 0.338945 16 1 0 2.921306 1.442891 -0.959864 17 1 0 2.322344 -0.140674 0.536228 18 1 0 3.172679 0.818316 1.800039 19 1 0 3.961768 -1.534606 1.870733 20 1 0 5.249588 1.633268 -1.803382 21 1 0 6.638793 -0.380967 -1.306304 22 1 0 6.035312 -1.906183 0.530856 23 1 0 3.943779 2.283150 0.264135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1532441 0.1432770 0.1394480 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.8619021252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003477 -0.000206 -0.000085 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936811025557E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9979 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 0.000591751 -0.000406968 0.000331738 2 8 -0.000152210 0.000193912 -0.000095793 3 6 0.000009274 -0.000064572 -0.000043480 4 6 0.000103350 -0.000081115 -0.000195680 5 6 -0.000708783 0.000304050 -0.000293138 6 1 0.000027632 -0.000013258 0.000057449 7 1 0.000072964 -0.000063940 0.000098527 8 8 -0.000035845 0.000076516 -0.000006981 9 8 0.000042819 0.000051329 0.000128863 10 6 -0.000159363 0.000288276 -0.000069628 11 6 -0.000273431 0.000102499 -0.000192966 12 6 0.000109116 0.000200684 -0.000155687 13 6 -0.000008751 0.000023283 0.000181305 14 6 -0.000086754 -0.000190661 -0.000069640 15 6 -0.000059142 -0.000101799 -0.000055612 16 1 0.000000654 -0.000033302 -0.000010074 17 1 0.000428404 -0.000195527 0.000415271 18 1 0.000128553 0.000047697 -0.000108322 19 1 -0.000010816 -0.000135236 0.000104236 20 1 -0.000003048 -0.000008521 0.000019993 21 1 0.000012339 0.000018972 -0.000015754 22 1 -0.000003470 -0.000000585 -0.000000022 23 1 -0.000025244 -0.000011733 -0.000024605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708783 RMS 0.000184907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319122 RMS 0.000095788 Search for a saddle point. Step number 130 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00002 0.00001 0.00665 0.00753 0.00957 Eigenvalues --- 0.01289 0.01405 0.02125 0.02244 0.02888 Eigenvalues --- 0.03248 0.03539 0.03821 0.04026 0.04210 Eigenvalues --- 0.05262 0.06087 0.06717 0.06978 0.08010 Eigenvalues --- 0.09529 0.09624 0.10637 0.11473 0.11613 Eigenvalues --- 0.12316 0.13011 0.14368 0.15010 0.15619 Eigenvalues --- 0.16391 0.18380 0.21347 0.21828 0.22495 Eigenvalues --- 0.28791 0.30054 0.31793 0.32597 0.33582 Eigenvalues --- 0.34526 0.35315 0.35679 0.36022 0.36557 Eigenvalues --- 0.36997 0.37340 0.38552 0.41538 0.43866 Eigenvalues --- 0.44763 0.46963 0.50720 0.53274 0.62856 Eigenvalues --- 0.74538 0.75963 0.78814 0.88423 1.18621 Eigenvalues --- 1.33399 3.23595 4.70754 Eigenvectors required to have negative eigenvalues: D10 D44 D42 D43 D3 1 -0.47110 0.42412 0.42371 0.42347 0.37380 R4 D11 D12 D34 D35 1 -0.19037 -0.10408 -0.07410 0.05450 0.05405 RFO step: Lambda0=7.987346385D-06 Lambda=-7.82909534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09040544 RMS(Int)= 0.03753797 Iteration 2 RMS(Cart)= 0.00513938 RMS(Int)= 0.01377958 Iteration 3 RMS(Cart)= 0.00099905 RMS(Int)= 0.00037815 Iteration 4 RMS(Cart)= 0.00011003 RMS(Int)= 0.00037685 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00037685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 0.00013 0.00000 0.00037 0.00073 2.66330 R2 2.82879 0.00031 0.00000 0.00137 0.00179 2.83058 R3 2.29889 0.00012 0.00000 -0.00010 -0.00010 2.29879 R4 10.27178 0.00005 0.00000 0.05827 0.05827 10.33005 R5 2.66313 0.00011 0.00000 -0.00030 -0.00050 2.66263 R6 2.82992 -0.00004 0.00000 -0.00043 -0.00090 2.82902 R7 2.29880 0.00000 0.00000 -0.00005 -0.00005 2.29876 R8 2.54906 -0.00010 0.00000 -0.00067 -0.00077 2.54829 R9 2.06094 -0.00006 0.00000 -0.00015 -0.00015 2.06079 R10 2.06050 0.00001 0.00000 0.00013 0.00013 2.06063 R11 2.80022 -0.00011 0.00000 -0.00014 -0.00014 2.80008 R12 2.53602 -0.00002 0.00000 -0.00007 -0.00007 2.53596 R13 2.08074 0.00002 0.00000 0.00002 0.00002 2.08076 R14 2.87514 0.00004 0.00000 0.00042 0.00040 2.87554 R15 2.12749 -0.00008 0.00000 -0.00091 -0.00091 2.12658 R16 2.12650 0.00002 0.00000 0.00007 0.00007 2.12657 R17 2.80046 -0.00004 0.00000 -0.00022 -0.00023 2.80023 R18 2.12572 0.00003 0.00000 0.00073 0.00073 2.12645 R19 2.12757 0.00001 0.00000 -0.00017 -0.00017 2.12740 R20 2.53626 -0.00015 0.00000 -0.00016 -0.00015 2.53611 R21 2.08064 -0.00001 0.00000 0.00004 0.00004 2.08067 R22 2.73644 0.00001 0.00000 -0.00002 -0.00001 2.73644 R23 2.07872 0.00000 0.00000 0.00006 0.00006 2.07878 R24 2.07872 0.00000 0.00000 0.00002 0.00002 2.07874 A1 1.89077 -0.00030 0.00000 -0.00218 -0.00341 1.88736 A2 2.04253 0.00011 0.00000 0.00121 0.00286 2.04539 A3 3.14079 -0.00005 0.00000 -0.00986 -0.00958 3.13121 A4 2.34988 0.00019 0.00000 0.00098 0.00055 2.35043 A5 1.25095 0.00030 0.00000 0.00349 0.00100 1.25195 A6 1.09893 -0.00012 0.00000 -0.00249 -0.00041 1.09852 A7 1.87585 0.00013 0.00000 0.00131 0.00215 1.87801 A8 1.88950 0.00002 0.00000 -0.00004 -0.00025 1.88925 A9 2.04266 0.00005 0.00000 0.00034 0.00044 2.04310 A10 2.35103 -0.00007 0.00000 -0.00029 -0.00019 2.35084 A11 1.88485 -0.00005 0.00000 -0.00051 -0.00062 1.88423 A12 2.12280 0.00004 0.00000 0.00031 0.00037 2.12317 A13 2.27554 0.00001 0.00000 0.00020 0.00025 2.27579 A14 1.88380 0.00020 0.00000 0.00145 0.00213 1.88593 A15 2.12536 -0.00024 0.00000 -0.00186 -0.00220 2.12316 A16 2.27403 0.00004 0.00000 0.00041 0.00007 2.27410 A17 2.15299 -0.00014 0.00000 -0.00008 -0.00011 2.15287 A18 2.01122 0.00013 0.00000 0.00032 0.00034 2.01156 A19 2.11896 0.00002 0.00000 -0.00024 -0.00022 2.11874 A20 2.02140 0.00015 0.00000 0.00090 0.00085 2.02226 A21 1.88711 -0.00032 0.00000 -0.00138 -0.00136 1.88574 A22 1.88860 0.00003 0.00000 -0.00007 -0.00005 1.88855 A23 1.90490 0.00008 0.00000 -0.00060 -0.00058 1.90432 A24 1.90136 -0.00014 0.00000 -0.00028 -0.00026 1.90110 A25 1.85325 0.00020 0.00000 0.00151 0.00150 1.85475 A26 2.02233 -0.00012 0.00000 0.00037 0.00031 2.02264 A27 1.90160 0.00006 0.00000 -0.00005 -0.00003 1.90157 A28 1.90362 0.00001 0.00000 0.00006 0.00008 1.90370 A29 1.89089 -0.00005 0.00000 -0.00103 -0.00101 1.88988 A30 1.88087 0.00013 0.00000 0.00076 0.00078 1.88165 A31 1.85769 -0.00002 0.00000 -0.00015 -0.00016 1.85753 A32 2.15209 0.00004 0.00000 0.00054 0.00050 2.15259 A33 2.01195 -0.00001 0.00000 -0.00011 -0.00009 2.01186 A34 2.11909 -0.00003 0.00000 -0.00041 -0.00039 2.11870 A35 2.10616 0.00002 0.00000 0.00001 -0.00001 2.10615 A36 2.12702 -0.00002 0.00000 -0.00005 -0.00005 2.12698 A37 2.05000 0.00000 0.00000 0.00005 0.00006 2.05005 A38 2.10598 0.00005 0.00000 0.00039 0.00037 2.10636 A39 2.12700 -0.00003 0.00000 -0.00034 -0.00034 2.12666 A40 2.05020 -0.00002 0.00000 -0.00004 -0.00003 2.05016 A41 2.83314 -0.00008 0.00000 0.00811 0.00811 2.84125 D1 -0.00287 0.00008 0.00000 0.00410 0.00396 0.00109 D2 3.14029 -0.00002 0.00000 0.00163 0.00165 -3.14125 D3 1.73215 0.00002 0.00000 -0.38345 -0.38345 1.34870 D4 0.00411 -0.00012 0.00000 -0.00541 -0.00525 -0.00114 D5 -3.13962 -0.00005 0.00000 -0.00477 -0.00460 3.13897 D6 -3.13944 0.00001 0.00000 -0.00232 -0.00236 3.14138 D7 0.00002 0.00008 0.00000 -0.00167 -0.00171 -0.00169 D8 -3.13665 -0.00007 0.00000 0.00489 0.00457 -3.13208 D9 0.00281 0.00000 0.00000 0.00553 0.00523 0.00804 D10 -1.69111 0.00002 0.00000 0.41034 0.41029 -1.28082 D11 0.04418 -0.00002 0.00000 0.02603 0.02594 0.07012 D12 -3.09965 0.00004 0.00000 0.02027 0.02041 -3.07924 D13 0.00077 -0.00002 0.00000 -0.00150 -0.00144 -0.00066 D14 3.14058 0.00000 0.00000 -0.00011 -0.00007 3.14051 D15 0.00184 -0.00005 0.00000 -0.00193 -0.00190 -0.00006 D16 3.14142 0.00001 0.00000 0.00042 0.00037 -3.14140 D17 -3.13751 -0.00009 0.00000 -0.00367 -0.00362 -3.14113 D18 0.00206 -0.00002 0.00000 -0.00133 -0.00135 0.00072 D19 -0.00352 0.00010 0.00000 0.00435 0.00424 0.00071 D20 3.14045 0.00003 0.00000 0.00363 0.00351 -3.13923 D21 3.14032 0.00003 0.00000 0.00172 0.00170 -3.14116 D22 0.00111 -0.00005 0.00000 0.00101 0.00097 0.00208 D23 -0.07788 -0.00006 0.00000 0.01464 0.01464 -0.06324 D24 2.06532 -0.00009 0.00000 0.01341 0.01340 2.07872 D25 -2.21760 -0.00001 0.00000 0.01443 0.01443 -2.20317 D26 3.06916 0.00005 0.00000 0.01486 0.01486 3.08401 D27 -1.07083 0.00001 0.00000 0.01362 0.01362 -1.05721 D28 0.92943 0.00010 0.00000 0.01464 0.01465 0.94408 D29 0.00374 0.00004 0.00000 -0.00010 -0.00010 0.00364 D30 -3.13595 0.00005 0.00000 -0.00043 -0.00043 -3.13638 D31 3.13956 -0.00008 0.00000 -0.00033 -0.00033 3.13923 D32 -0.00013 -0.00006 0.00000 -0.00065 -0.00065 -0.00078 D33 0.11264 0.00003 0.00000 -0.02196 -0.02196 0.09068 D34 2.24948 -0.00008 0.00000 -0.02310 -0.02310 2.22638 D35 -2.01256 -0.00007 0.00000 -0.02327 -0.02327 -2.03583 D36 -2.02115 0.00028 0.00000 -0.02031 -0.02031 -2.04146 D37 0.11569 0.00017 0.00000 -0.02145 -0.02145 0.09424 D38 2.13683 0.00018 0.00000 -0.02162 -0.02162 2.11522 D39 2.24560 0.00007 0.00000 -0.02163 -0.02163 2.22397 D40 -1.90074 -0.00004 0.00000 -0.02276 -0.02277 -1.92352 D41 0.12040 -0.00002 0.00000 -0.02294 -0.02294 0.09746 D42 2.69257 -0.00001 0.00000 -0.13825 -0.13823 2.55434 D43 -1.37797 0.00002 0.00000 -0.13845 -0.13847 -1.51644 D44 0.66913 0.00001 0.00000 -0.13826 -0.13826 0.53086 D45 -0.08568 0.00002 0.00000 0.01718 0.01718 -0.06850 D46 3.06705 -0.00002 0.00000 0.01454 0.01454 3.08158 D47 -2.22817 0.00007 0.00000 0.01780 0.01780 -2.21037 D48 0.92455 0.00002 0.00000 0.01516 0.01516 0.93972 D49 2.05160 0.00006 0.00000 0.01811 0.01810 2.06970 D50 -1.07887 0.00002 0.00000 0.01547 0.01546 -1.06341 D51 0.01184 -0.00003 0.00000 -0.00271 -0.00272 0.00912 D52 -3.13274 -0.00001 0.00000 -0.00252 -0.00253 -3.13527 D53 -3.14154 0.00001 0.00000 0.00008 0.00008 -3.14146 D54 -0.00294 0.00003 0.00000 0.00027 0.00027 -0.00267 D55 0.03315 0.00001 0.00000 -0.00660 -0.00661 0.02655 D56 -3.11026 0.00000 0.00000 -0.00630 -0.00629 -3.11656 D57 -3.10558 -0.00001 0.00000 -0.00679 -0.00679 -3.11237 D58 0.03419 -0.00002 0.00000 -0.00648 -0.00648 0.02771 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.254483 0.001800 NO RMS Displacement 0.086395 0.001200 NO Predicted change in Energy= 7.063287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.628513 -1.764098 0.276739 2 8 0 -5.871271 -2.427875 0.241403 3 6 0 -6.591056 -1.926240 -0.861125 4 6 0 -5.746009 -0.895589 -1.542899 5 6 0 -4.582618 -0.799025 -0.867884 6 1 0 -6.095190 -0.364219 -2.428874 7 1 0 -3.714025 -0.164528 -1.046818 8 8 0 -7.699876 -2.387660 -1.054412 9 8 0 -3.860980 -2.068362 1.170111 10 6 0 1.682252 1.899428 1.488744 11 6 0 1.014337 1.560724 0.210185 12 6 0 1.903015 0.944030 -0.860060 13 6 0 3.296541 0.648068 -0.452300 14 6 0 3.795968 0.966392 0.752003 15 6 0 2.970550 1.623547 1.743824 16 1 0 1.430579 -0.011133 -1.221574 17 1 0 0.166343 0.856180 0.435828 18 1 0 0.545112 2.497567 -0.200335 19 1 0 1.043466 2.396695 2.235120 20 1 0 3.913418 0.148234 -1.215143 21 1 0 4.836719 0.740307 1.027352 22 1 0 3.440368 1.882004 2.704302 23 1 0 1.943406 1.635138 -1.747809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409360 0.000000 3 C 2.274336 1.409005 0.000000 4 C 2.305252 2.355276 1.497051 0.000000 5 C 1.497877 2.354633 2.303147 1.348498 0.000000 6 H 3.380998 3.382188 2.267958 1.090521 2.216669 7 H 2.268637 3.381710 3.378671 2.215740 1.090439 8 O 3.405006 2.241551 1.216449 2.506490 3.503691 9 O 1.216468 2.243439 3.405794 3.505588 2.507071 10 C 7.397036 8.794153 9.413036 8.496001 7.216921 11 C 6.549857 7.957480 8.434965 7.403313 6.169000 12 C 7.161503 8.545320 8.965919 7.896710 6.715783 13 C 8.316040 9.694918 10.225399 9.237965 8.021717 14 C 8.868672 10.258522 10.902283 9.989138 8.714439 15 C 8.448327 9.841194 10.526683 9.650232 8.351061 16 H 6.483088 7.829302 8.254950 7.238020 6.074900 17 H 5.466426 6.875726 7.422021 6.476107 5.195383 18 H 6.719806 8.100931 8.422091 7.272839 6.132435 19 H 7.301972 8.664005 9.303786 8.438573 7.175938 20 H 8.879601 10.222427 10.713205 9.721189 8.555730 21 H 9.819678 11.194469 11.885742 11.012559 9.730641 22 H 9.181174 10.552135 11.306833 10.494915 9.182415 23 H 7.670966 9.029630 9.290138 8.097757 7.020570 6 7 8 9 10 6 H 0.000000 7 H 2.760417 0.000000 8 O 2.925488 4.563921 0.000000 9 O 4.566015 2.925911 4.448323 0.000000 10 C 8.997801 6.309421 10.624081 6.824391 0.000000 11 C 7.824028 5.187867 9.650205 6.153084 1.481737 12 C 8.254936 5.728431 10.166290 6.813204 2.545271 13 C 9.650709 7.082500 11.423632 7.825684 2.817709 14 C 10.474899 7.804790 12.110625 8.247024 2.425106 15 C 10.175965 7.461129 11.737883 7.786472 1.341972 16 H 7.630167 5.149857 9.436156 6.160597 3.325569 17 H 6.993046 4.277540 8.638329 5.031049 2.120136 18 H 7.566361 5.093480 9.621576 6.491493 2.122226 19 H 8.963029 6.321764 10.495575 6.717482 1.101089 20 H 10.094948 7.635709 11.888027 8.428761 3.918646 21 H 11.518338 8.845119 13.087556 9.141060 3.392213 22 H 11.059922 8.333339 12.508517 8.442086 2.137489 23 H 8.311456 5.978019 10.471704 7.478039 3.257810 11 12 13 14 15 11 C 0.000000 12 C 1.521672 0.000000 13 C 2.545640 1.481816 0.000000 14 C 2.895561 2.486468 1.342052 0.000000 15 C 2.486516 2.895097 2.425033 1.448060 0.000000 16 H 2.166548 1.125267 2.123239 3.231969 3.719849 17 H 1.125340 2.168657 3.260402 3.645036 3.187990 18 H 1.125333 2.166244 3.324830 3.717460 3.228995 19 H 2.190903 3.525507 3.918707 3.438266 2.133725 20 H 3.525814 2.191140 1.101045 2.133738 3.438173 21 H 3.993927 3.494345 2.137761 1.100042 2.185413 22 H 3.494205 3.993486 3.392258 2.185467 1.100022 23 H 2.168513 1.125770 2.117457 3.182494 3.639596 16 17 18 19 20 16 H 0.000000 17 H 2.257766 0.000000 18 H 2.849659 1.800644 0.000000 19 H 4.230393 2.525862 2.487965 0.000000 20 H 2.487956 4.155413 4.230211 5.019613 0.000000 21 H 4.150195 4.709112 4.797193 4.311739 2.496360 22 H 4.799554 4.113092 4.147088 2.496033 4.311818 23 H 1.802810 2.921129 2.256919 4.153743 2.524988 21 22 23 21 H 0.000000 22 H 2.462809 0.000000 23 H 4.107736 4.703523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.051441 -0.699253 -0.244305 2 8 0 -4.440315 -0.868086 -0.414070 3 6 0 -5.071483 0.304583 0.046114 4 6 0 -4.013630 1.248408 0.527055 5 6 0 -2.815948 0.652975 0.355412 6 1 0 -4.263440 2.229668 0.931975 7 1 0 -1.811344 1.011025 0.582632 8 8 0 -6.285325 0.343453 -0.023353 9 8 0 -2.333381 -1.618401 -0.589778 10 6 0 4.218839 -0.766488 1.117551 11 6 0 3.333244 0.365471 0.757090 12 6 0 3.833073 1.269812 -0.359971 13 6 0 5.083035 0.840140 -1.029864 14 6 0 5.795734 -0.229932 -0.645018 15 6 0 5.359597 -1.046406 0.468549 16 1 0 3.028594 1.364600 -1.141030 17 1 0 2.329722 -0.054875 0.469614 18 1 0 3.162413 0.986007 1.680196 19 1 0 3.875071 -1.380718 1.964276 20 1 0 5.403562 1.469026 -1.874889 21 1 0 6.724201 -0.523881 -1.156521 22 1 0 5.996377 -1.896647 0.754293 23 1 0 4.000901 2.304204 0.051400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1826910 0.1411206 0.1377881 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.3666452957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.022021 0.001067 0.000783 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936745974047E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9979 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 -0.000494415 0.000430956 -0.000666571 2 8 0.000246605 -0.000499236 0.000707765 3 6 0.000073333 -0.000074001 -0.000025892 4 6 -0.000040429 0.000089608 -0.000076937 5 6 0.000530614 0.000227864 0.000169750 6 1 0.000024612 0.000023154 0.000003189 7 1 0.000061860 -0.000068782 -0.000008761 8 8 -0.000079147 -0.000046049 0.000056308 9 8 -0.000371785 -0.000086479 -0.000177539 10 6 -0.000060084 0.000214595 -0.000069013 11 6 -0.000045879 0.000153447 -0.000316063 12 6 -0.000020446 0.000087521 -0.000109726 13 6 0.000007107 -0.000037690 0.000124377 14 6 -0.000076451 -0.000125699 0.000028675 15 6 0.000030659 -0.000057615 -0.000001208 16 1 0.000079055 0.000108412 0.000040774 17 1 0.000097375 -0.000291563 0.000329122 18 1 0.000093251 0.000028375 -0.000029310 19 1 -0.000008241 -0.000088454 0.000048423 20 1 -0.000010596 -0.000011609 -0.000009400 21 1 -0.000008452 0.000038511 -0.000015095 22 1 0.000017316 -0.000010260 0.000003244 23 1 -0.000045860 -0.000005007 -0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707765 RMS 0.000200180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476307 RMS 0.000108806 Search for a saddle point. Step number 131 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 117 118 119 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00007 0.00000 0.00573 0.00699 0.00962 Eigenvalues --- 0.01323 0.01458 0.02197 0.02223 0.02822 Eigenvalues --- 0.03153 0.03535 0.03782 0.04017 0.04212 Eigenvalues --- 0.05310 0.06046 0.06740 0.07047 0.07996 Eigenvalues --- 0.09491 0.09631 0.10582 0.11485 0.11631 Eigenvalues --- 0.12355 0.13014 0.13533 0.15076 0.15574 Eigenvalues --- 0.16429 0.18357 0.21407 0.21801 0.22788 Eigenvalues --- 0.28924 0.30050 0.31836 0.32636 0.33644 Eigenvalues --- 0.34555 0.35355 0.35689 0.36030 0.36548 Eigenvalues --- 0.36998 0.37341 0.38511 0.41676 0.43881 Eigenvalues --- 0.44738 0.46985 0.50691 0.53247 0.61836 Eigenvalues --- 0.74169 0.75952 0.78805 0.88811 1.18659 Eigenvalues --- 1.34140 3.35533 4.64102 Eigenvectors required to have negative eigenvalues: D42 D43 D44 D10 D3 1 0.48529 0.48417 0.48390 -0.28496 0.22968 R4 D41 D40 D35 D34 1 -0.21409 0.08722 0.08665 0.08603 0.08546 RFO step: Lambda0=1.934098965D-06 Lambda=-1.08177378D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01746541 RMS(Int)= 0.01556376 Iteration 2 RMS(Cart)= 0.00150506 RMS(Int)= 0.00012969 Iteration 3 RMS(Cart)= 0.00006584 RMS(Int)= 0.00012852 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66330 -0.00016 0.00000 -0.00100 -0.00090 2.66241 R2 2.83058 -0.00014 0.00000 -0.00131 -0.00119 2.82939 R3 2.29879 -0.00034 0.00000 -0.00014 -0.00014 2.29865 R4 10.33005 0.00004 0.00000 0.00862 0.00862 10.33867 R5 2.66263 0.00006 0.00000 0.00054 0.00048 2.66311 R6 2.82902 0.00030 0.00000 0.00148 0.00134 2.83036 R7 2.29876 0.00008 0.00000 0.00004 0.00004 2.29880 R8 2.54829 0.00010 0.00000 0.00063 0.00060 2.54890 R9 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.06063 0.00001 0.00000 -0.00003 -0.00003 2.06060 R11 2.80008 -0.00001 0.00000 -0.00002 -0.00002 2.80005 R12 2.53596 0.00003 0.00000 0.00014 0.00014 2.53610 R13 2.08076 0.00000 0.00000 -0.00002 -0.00002 2.08073 R14 2.87554 -0.00006 0.00000 -0.00023 -0.00023 2.87531 R15 2.12658 0.00021 0.00000 0.00064 0.00064 2.12722 R16 2.12657 0.00000 0.00000 -0.00008 -0.00008 2.12649 R17 2.80023 0.00001 0.00000 0.00001 0.00001 2.80024 R18 2.12645 -0.00014 0.00000 -0.00041 -0.00041 2.12604 R19 2.12740 0.00000 0.00000 -0.00001 -0.00001 2.12739 R20 2.53611 -0.00005 0.00000 0.00010 0.00010 2.53621 R21 2.08067 0.00001 0.00000 0.00004 0.00004 2.08072 R22 2.73644 -0.00004 0.00000 -0.00021 -0.00021 2.73622 R23 2.07878 -0.00002 0.00000 -0.00004 -0.00004 2.07874 R24 2.07874 0.00001 0.00000 0.00002 0.00002 2.07876 A1 1.88736 0.00048 0.00000 0.00368 0.00332 1.89069 A2 2.04539 -0.00035 0.00000 -0.00325 -0.00277 2.04262 A3 3.13121 0.00011 0.00000 -0.00445 -0.00466 3.12656 A4 2.35043 -0.00012 0.00000 -0.00043 -0.00056 2.34987 A5 1.25195 -0.00045 0.00000 -0.00735 -0.00808 1.24387 A6 1.09852 0.00033 0.00000 0.00692 0.00753 1.10604 A7 1.87801 -0.00030 0.00000 -0.00244 -0.00219 1.87582 A8 1.88925 0.00008 0.00000 0.00057 0.00051 1.88976 A9 2.04310 -0.00011 0.00000 -0.00083 -0.00080 2.04229 A10 2.35084 0.00003 0.00000 0.00026 0.00029 2.35113 A11 1.88423 -0.00001 0.00000 0.00032 0.00028 1.88451 A12 2.12317 0.00004 0.00000 -0.00033 -0.00031 2.12286 A13 2.27579 -0.00003 0.00000 0.00001 0.00003 2.27582 A14 1.88593 -0.00025 0.00000 -0.00213 -0.00193 1.88400 A15 2.12316 0.00007 0.00000 0.00113 0.00103 2.12419 A16 2.27410 0.00017 0.00000 0.00100 0.00090 2.27500 A17 2.15287 -0.00005 0.00000 -0.00007 -0.00007 2.15280 A18 2.01156 0.00004 0.00000 0.00012 0.00012 2.01168 A19 2.11874 0.00000 0.00000 -0.00005 -0.00005 2.11869 A20 2.02226 0.00007 0.00000 0.00016 0.00016 2.02242 A21 1.88574 -0.00018 0.00000 0.00025 0.00025 1.88599 A22 1.88855 0.00000 0.00000 -0.00052 -0.00052 1.88803 A23 1.90432 0.00006 0.00000 -0.00080 -0.00080 1.90352 A24 1.90110 -0.00007 0.00000 0.00024 0.00024 1.90134 A25 1.85475 0.00012 0.00000 0.00073 0.00073 1.85548 A26 2.02264 -0.00006 0.00000 -0.00024 -0.00024 2.02240 A27 1.90157 0.00004 0.00000 -0.00006 -0.00006 1.90151 A28 1.90370 -0.00001 0.00000 0.00030 0.00030 1.90399 A29 1.88988 -0.00005 0.00000 -0.00040 -0.00040 1.88948 A30 1.88165 0.00010 0.00000 0.00049 0.00049 1.88214 A31 1.85753 -0.00001 0.00000 -0.00007 -0.00007 1.85745 A32 2.15259 0.00003 0.00000 0.00016 0.00016 2.15275 A33 2.01186 -0.00003 0.00000 0.00004 0.00004 2.01190 A34 2.11870 0.00000 0.00000 -0.00019 -0.00019 2.11851 A35 2.10615 0.00002 0.00000 -0.00009 -0.00010 2.10606 A36 2.12698 -0.00001 0.00000 0.00009 0.00009 2.12707 A37 2.05005 -0.00001 0.00000 0.00001 0.00001 2.05006 A38 2.10636 -0.00001 0.00000 -0.00003 -0.00003 2.10632 A39 2.12666 0.00003 0.00000 0.00012 0.00012 2.12678 A40 2.05016 -0.00001 0.00000 -0.00009 -0.00009 2.05008 A41 2.84125 -0.00010 0.00000 0.00237 0.00237 2.84362 D1 0.00109 -0.00004 0.00000 -0.00253 -0.00270 -0.00161 D2 -3.14125 0.00002 0.00000 -0.00471 -0.00467 3.13726 D3 1.34870 0.00000 0.00000 -0.26865 -0.26869 1.08001 D4 -0.00114 0.00006 0.00000 0.00310 0.00330 0.00215 D5 3.13897 0.00007 0.00000 0.00392 0.00413 -3.14009 D6 3.14138 -0.00002 0.00000 0.00582 0.00576 -3.13604 D7 -0.00169 -0.00001 0.00000 0.00664 0.00660 0.00491 D8 -3.13208 -0.00005 0.00000 0.00705 0.00665 -3.12543 D9 0.00804 -0.00004 0.00000 0.00787 0.00749 0.01552 D10 -1.28082 -0.00001 0.00000 0.26078 0.26072 -1.02010 D11 0.07012 0.00001 0.00000 -0.00404 -0.00415 0.06597 D12 -3.07924 0.00003 0.00000 -0.00500 -0.00483 -3.08407 D13 -0.00066 0.00001 0.00000 0.00116 0.00124 0.00058 D14 3.14051 0.00003 0.00000 0.00077 0.00083 3.14135 D15 -0.00006 0.00003 0.00000 0.00080 0.00084 0.00079 D16 -3.14140 -0.00001 0.00000 0.00130 0.00125 -3.14015 D17 -3.14113 0.00000 0.00000 0.00129 0.00136 -3.13977 D18 0.00072 -0.00003 0.00000 0.00179 0.00177 0.00248 D19 0.00071 -0.00005 0.00000 -0.00232 -0.00245 -0.00174 D20 -3.13923 -0.00007 0.00000 -0.00323 -0.00339 3.14057 D21 -3.14116 -0.00001 0.00000 -0.00288 -0.00291 3.13912 D22 0.00208 -0.00003 0.00000 -0.00379 -0.00384 -0.00176 D23 -0.06324 -0.00005 0.00000 0.00024 0.00024 -0.06300 D24 2.07872 -0.00007 0.00000 -0.00051 -0.00051 2.07821 D25 -2.20317 -0.00002 0.00000 0.00022 0.00022 -2.20295 D26 3.08401 0.00002 0.00000 0.00105 0.00105 3.08506 D27 -1.05721 0.00000 0.00000 0.00030 0.00030 -1.05691 D28 0.94408 0.00006 0.00000 0.00103 0.00103 0.94511 D29 0.00364 0.00002 0.00000 -0.00233 -0.00233 0.00130 D30 -3.13638 0.00004 0.00000 -0.00178 -0.00178 -3.13816 D31 3.13923 -0.00006 0.00000 -0.00319 -0.00319 3.13604 D32 -0.00078 -0.00004 0.00000 -0.00264 -0.00264 -0.00342 D33 0.09068 0.00004 0.00000 0.00119 0.00119 0.09186 D34 2.22638 -0.00004 0.00000 0.00043 0.00043 2.22681 D35 -2.03583 -0.00004 0.00000 0.00047 0.00047 -2.03536 D36 -2.04146 0.00018 0.00000 0.00137 0.00137 -2.04008 D37 0.09424 0.00010 0.00000 0.00062 0.00062 0.09486 D38 2.11522 0.00010 0.00000 0.00066 0.00066 2.11588 D39 2.22397 0.00004 0.00000 0.00081 0.00081 2.22478 D40 -1.92352 -0.00004 0.00000 0.00006 0.00006 -1.92346 D41 0.09746 -0.00004 0.00000 0.00009 0.00009 0.09756 D42 2.55434 -0.00001 0.00000 -0.02099 -0.02099 2.53336 D43 -1.51644 0.00000 0.00000 -0.02115 -0.02115 -1.53759 D44 0.53086 0.00002 0.00000 -0.02088 -0.02088 0.50998 D45 -0.06850 0.00000 0.00000 -0.00057 -0.00057 -0.06907 D46 3.08158 -0.00002 0.00000 -0.00134 -0.00134 3.08024 D47 -2.21037 0.00003 0.00000 0.00000 0.00000 -2.21037 D48 0.93972 0.00001 0.00000 -0.00078 -0.00078 0.93894 D49 2.06970 0.00002 0.00000 0.00004 0.00004 2.06974 D50 -1.06341 0.00000 0.00000 -0.00074 -0.00074 -1.06414 D51 0.00912 -0.00003 0.00000 -0.00148 -0.00148 0.00765 D52 -3.13527 0.00001 0.00000 -0.00135 -0.00135 -3.13662 D53 -3.14146 -0.00001 0.00000 -0.00065 -0.00065 3.14107 D54 -0.00267 0.00002 0.00000 -0.00052 -0.00052 -0.00319 D55 0.02655 0.00002 0.00000 0.00299 0.00299 0.02953 D56 -3.11656 0.00001 0.00000 0.00246 0.00246 -3.11410 D57 -3.11237 -0.00001 0.00000 0.00287 0.00287 -3.10950 D58 0.02771 -0.00003 0.00000 0.00234 0.00234 0.03005 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.074602 0.001800 NO RMS Displacement 0.018383 0.001200 NO Predicted change in Energy=-5.919373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.624749 -1.785286 0.266300 2 8 0 -5.869254 -2.444725 0.230125 3 6 0 -6.596155 -1.917525 -0.856009 4 6 0 -5.751986 -0.876996 -1.525310 5 6 0 -4.581271 -0.799638 -0.859913 6 1 0 -6.107360 -0.325953 -2.396685 7 1 0 -3.709778 -0.168237 -1.035582 8 8 0 -7.708681 -2.370454 -1.048222 9 8 0 -3.853629 -2.107840 1.150013 10 6 0 1.672675 1.901539 1.479169 11 6 0 1.015274 1.555166 0.197233 12 6 0 1.913912 0.938531 -0.864522 13 6 0 3.305373 0.648860 -0.445326 14 6 0 3.794904 0.973121 0.761511 15 6 0 2.960505 1.632512 1.744126 16 1 0 1.447960 -0.019583 -1.225969 17 1 0 0.169016 0.846851 0.419242 18 1 0 0.545001 2.488654 -0.219558 19 1 0 1.026307 2.397774 2.219662 20 1 0 3.929469 0.147764 -1.201474 21 1 0 4.833973 0.750482 1.045789 22 1 0 3.423035 1.897986 2.706236 23 1 0 1.957997 1.626584 -1.754458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408886 0.000000 3 C 2.272335 1.409259 0.000000 4 C 2.303372 2.356498 1.497761 0.000000 5 C 1.497247 2.356564 2.304223 1.348818 0.000000 6 H 3.379243 3.383197 2.268415 1.090520 2.216979 7 H 2.268682 3.383452 3.379856 2.216480 1.090425 8 O 3.403090 2.241245 1.216472 2.507327 3.504799 9 O 1.216395 2.241078 3.403203 3.503725 2.506124 10 C 7.397383 8.793794 9.402758 8.477779 7.202743 11 C 6.555399 7.962220 8.432245 7.394483 6.163115 12 C 7.173007 8.557006 8.976546 7.905616 6.723739 13 C 8.325762 9.705683 10.236954 9.248261 8.029270 14 C 8.873815 10.264501 10.906251 9.989774 8.713897 15 C 8.449934 9.842799 10.521084 9.638170 8.341148 16 H 6.497874 7.844944 8.273260 7.256995 6.090493 17 H 5.470989 6.879749 7.418597 6.466157 5.187716 18 H 6.725246 8.104512 8.415200 7.258417 6.123854 19 H 7.297126 8.657761 9.283506 8.407984 7.152074 20 H 8.891889 10.236476 10.731892 9.740922 8.570118 21 H 9.823703 11.199720 11.890455 11.014615 9.730436 22 H 9.180774 10.551630 11.297428 10.477953 9.168616 23 H 7.684846 9.043228 9.302764 8.109516 7.031983 6 7 8 9 10 6 H 0.000000 7 H 2.761499 0.000000 8 O 2.926186 4.565210 0.000000 9 O 4.564373 2.925675 4.445518 0.000000 10 C 8.972899 6.291164 10.613551 6.835458 0.000000 11 C 7.810182 5.178424 9.647230 6.166978 1.481725 12 C 8.263610 5.734116 10.177299 6.826658 2.545283 13 C 9.662174 7.087199 11.436307 7.835547 2.817550 14 C 10.474571 7.800801 12.115572 8.254896 2.425046 15 C 10.159137 7.447291 11.732538 7.795872 1.342044 16 H 7.651621 5.163391 9.455277 6.173569 3.325504 17 H 6.978382 4.265204 8.634964 5.044392 2.120566 18 H 7.544256 5.082136 9.613577 6.507797 2.121799 19 H 8.922924 6.293769 10.474497 6.727442 1.101077 20 H 10.118838 7.647579 11.908460 8.437644 3.918506 21 H 11.520508 8.841483 13.093635 9.146326 3.392131 22 H 11.036944 8.315497 12.499225 8.450935 2.137631 23 H 8.323151 5.988475 10.484261 7.493788 3.257814 11 12 13 14 15 11 C 0.000000 12 C 1.521549 0.000000 13 C 2.545353 1.481822 0.000000 14 C 2.895432 2.486626 1.342104 0.000000 15 C 2.486519 2.895170 2.424913 1.447947 0.000000 16 H 2.166231 1.125051 2.122782 3.231669 3.720037 17 H 1.125678 2.168206 3.259357 3.644194 3.188258 18 H 1.125288 2.166282 3.324976 3.717689 3.228575 19 H 2.190965 3.525539 3.918546 3.438163 2.133748 20 H 3.525576 2.191191 1.101068 2.133689 3.438011 21 H 3.993748 3.494482 2.137842 1.100021 2.185300 22 H 3.494271 3.993534 3.392124 2.185318 1.100030 23 H 2.168623 1.125764 2.117827 3.182977 3.639388 16 17 18 19 20 16 H 0.000000 17 H 2.256795 0.000000 18 H 2.849465 1.801374 0.000000 19 H 4.230104 2.526227 2.487913 0.000000 20 H 2.487266 4.154087 4.230667 5.019468 0.000000 21 H 4.149575 4.707831 4.797669 4.311597 2.496314 22 H 4.800024 4.113862 4.146353 2.496166 4.311606 23 H 1.802582 2.921200 2.257353 4.154084 2.525747 21 22 23 21 H 0.000000 22 H 2.462640 0.000000 23 H 4.108549 4.702955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.055425 -0.698961 -0.250727 2 8 0 -4.444648 -0.868631 -0.412690 3 6 0 -5.071423 0.304568 0.052894 4 6 0 -4.009186 1.248229 0.526648 5 6 0 -2.812509 0.653011 0.345018 6 1 0 -4.256020 2.228884 0.934842 7 1 0 -1.805691 1.011250 0.561835 8 8 0 -6.285730 0.343780 -0.008146 9 8 0 -2.341714 -1.620957 -0.597363 10 6 0 4.210272 -0.736481 1.138342 11 6 0 3.332089 0.389642 0.743185 12 6 0 3.842673 1.262634 -0.393610 13 6 0 5.093933 0.809337 -1.045274 14 6 0 5.799149 -0.253974 -0.629002 15 6 0 5.353905 -1.037890 0.504040 16 1 0 3.043324 1.341002 -1.181415 17 1 0 2.328304 -0.033532 0.459477 18 1 0 3.158718 1.034211 1.649135 19 1 0 3.858089 -1.327782 1.997819 20 1 0 5.421867 1.413925 -1.905091 21 1 0 6.728094 -0.566517 -1.128427 22 1 0 5.986007 -1.882200 0.816536 23 1 0 4.013169 2.306537 -0.008195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1814732 0.1409836 0.1377633 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.3508924788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007717 0.000103 0.000272 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936749754223E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9979 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 0.000224039 0.000132351 0.000258386 2 8 -0.000100426 0.000128862 -0.000201022 3 6 0.000004332 -0.000014574 -0.000114962 4 6 -0.000062682 -0.000086660 0.000105072 5 6 -0.000407466 -0.000014947 -0.000228375 6 1 0.000038127 -0.000043259 -0.000015883 7 1 -0.000009640 -0.000032357 0.000050249 8 8 -0.000039753 0.000081542 -0.000059736 9 8 0.000304317 -0.000154303 0.000187802 10 6 0.000025106 0.000136895 -0.000012987 11 6 -0.000214861 0.000020708 -0.000220386 12 6 0.000122100 0.000164929 -0.000096921 13 6 0.000076596 -0.000083625 0.000150566 14 6 -0.000056465 -0.000062683 -0.000138188 15 6 -0.000115169 -0.000071558 0.000084950 16 1 0.000002919 -0.000013507 -0.000026118 17 1 0.000203529 -0.000090892 0.000326382 18 1 0.000042528 0.000001435 -0.000058681 19 1 0.000008432 -0.000013616 0.000013263 20 1 -0.000024539 -0.000009571 -0.000008139 21 1 0.000011620 0.000050659 -0.000030917 22 1 -0.000011123 -0.000034691 0.000018536 23 1 -0.000021521 0.000008862 0.000017110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407466 RMS 0.000123352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370274 RMS 0.000081499 Search for a saddle point. Step number 132 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 110 114 115 116 117 118 119 131 132 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00009 0.00003 0.00433 0.00707 0.00955 Eigenvalues --- 0.01334 0.01496 0.02203 0.02253 0.02741 Eigenvalues --- 0.03105 0.03532 0.03760 0.04012 0.04213 Eigenvalues --- 0.05342 0.05953 0.06745 0.06929 0.07983 Eigenvalues --- 0.09497 0.09650 0.10553 0.11491 0.11609 Eigenvalues --- 0.12386 0.13003 0.13113 0.15129 0.15566 Eigenvalues --- 0.16514 0.18377 0.21421 0.21843 0.23145 Eigenvalues --- 0.29027 0.30049 0.31854 0.32643 0.33666 Eigenvalues --- 0.34571 0.35372 0.35695 0.36024 0.36548 Eigenvalues --- 0.36999 0.37342 0.38488 0.41770 0.43901 Eigenvalues --- 0.44739 0.47007 0.50668 0.53231 0.61060 Eigenvalues --- 0.73855 0.75949 0.78799 0.88761 1.18668 Eigenvalues --- 1.34542 3.39360 4.57641 Eigenvectors required to have negative eigenvalues: D3 D10 D44 D43 D42 1 0.63181 -0.53230 -0.29424 -0.29289 -0.29219 R4 D12 D11 A41 A3 1 0.14794 0.12296 0.08958 0.07408 0.03936 RFO step: Lambda0=4.060117777D-06 Lambda=-9.23268624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04485770 RMS(Int)= 0.01038135 Iteration 2 RMS(Cart)= 0.00266257 RMS(Int)= 0.00009092 Iteration 3 RMS(Cart)= 0.00006974 RMS(Int)= 0.00008441 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 0.00020 0.00000 0.00072 0.00064 2.66305 R2 2.82939 0.00011 0.00000 -0.00008 -0.00017 2.82922 R3 2.29865 0.00037 0.00000 0.00015 0.00015 2.29880 R4 10.33867 0.00005 0.00000 -0.03485 -0.03485 10.30382 R5 2.66311 0.00010 0.00000 -0.00011 -0.00007 2.66305 R6 2.83036 -0.00021 0.00000 -0.00080 -0.00070 2.82966 R7 2.29880 0.00002 0.00000 0.00003 0.00003 2.29883 R8 2.54890 -0.00006 0.00000 -0.00008 -0.00006 2.54884 R9 2.06078 -0.00002 0.00000 0.00004 0.00004 2.06083 R10 2.06060 -0.00003 0.00000 -0.00003 -0.00003 2.06058 R11 2.80005 0.00000 0.00000 0.00017 0.00016 2.80022 R12 2.53610 -0.00006 0.00000 -0.00003 -0.00003 2.53607 R13 2.08073 0.00000 0.00000 0.00001 0.00001 2.08074 R14 2.87531 0.00006 0.00000 -0.00020 -0.00020 2.87511 R15 2.12722 0.00000 0.00000 0.00044 0.00044 2.12766 R16 2.12649 0.00001 0.00000 0.00009 0.00009 2.12657 R17 2.80024 0.00001 0.00000 0.00008 0.00008 2.80032 R18 2.12604 0.00002 0.00000 -0.00012 -0.00012 2.12592 R19 2.12739 -0.00001 0.00000 0.00002 0.00002 2.12741 R20 2.53621 -0.00011 0.00000 -0.00014 -0.00014 2.53607 R21 2.08072 0.00000 0.00000 -0.00001 -0.00001 2.08071 R22 2.73622 0.00008 0.00000 0.00022 0.00022 2.73644 R23 2.07874 -0.00001 0.00000 -0.00001 -0.00001 2.07873 R24 2.07876 0.00000 0.00000 -0.00001 -0.00001 2.07874 A1 1.89069 -0.00030 0.00000 -0.00128 -0.00101 1.88967 A2 2.04262 0.00014 0.00000 0.00068 0.00032 2.04294 A3 3.12656 -0.00004 0.00000 -0.00317 -0.00335 3.12321 A4 2.34987 0.00017 0.00000 0.00061 0.00070 2.35057 A5 1.24387 0.00029 0.00000 0.00299 0.00356 1.24743 A6 1.10604 -0.00012 0.00000 -0.00232 -0.00277 1.10327 A7 1.87582 0.00016 0.00000 0.00085 0.00066 1.87647 A8 1.88976 -0.00007 0.00000 -0.00036 -0.00032 1.88944 A9 2.04229 0.00015 0.00000 0.00046 0.00043 2.04273 A10 2.35113 -0.00008 0.00000 -0.00009 -0.00011 2.35102 A11 1.88451 0.00005 0.00000 0.00009 0.00011 1.88462 A12 2.12286 -0.00001 0.00000 0.00023 0.00022 2.12307 A13 2.27582 -0.00004 0.00000 -0.00032 -0.00033 2.27549 A14 1.88400 0.00017 0.00000 0.00072 0.00056 1.88456 A15 2.12419 -0.00013 0.00000 0.00007 0.00015 2.12433 A16 2.27500 -0.00003 0.00000 -0.00079 -0.00072 2.27428 A17 2.15280 -0.00004 0.00000 0.00012 0.00011 2.15291 A18 2.01168 0.00003 0.00000 -0.00025 -0.00025 2.01144 A19 2.11869 0.00000 0.00000 0.00013 0.00013 2.11881 A20 2.02242 0.00003 0.00000 -0.00029 -0.00029 2.02213 A21 1.88599 -0.00021 0.00000 -0.00062 -0.00062 1.88537 A22 1.88803 0.00005 0.00000 0.00008 0.00008 1.88812 A23 1.90352 0.00014 0.00000 0.00206 0.00206 1.90558 A24 1.90134 -0.00008 0.00000 -0.00051 -0.00051 1.90083 A25 1.85548 0.00007 0.00000 -0.00080 -0.00080 1.85468 A26 2.02240 -0.00003 0.00000 0.00021 0.00021 2.02261 A27 1.90151 0.00003 0.00000 0.00003 0.00003 1.90153 A28 1.90399 -0.00003 0.00000 -0.00021 -0.00021 1.90378 A29 1.88948 -0.00005 0.00000 0.00025 0.00025 1.88973 A30 1.88214 0.00007 0.00000 -0.00003 -0.00003 1.88211 A31 1.85745 -0.00001 0.00000 -0.00028 -0.00028 1.85717 A32 2.15275 -0.00001 0.00000 -0.00020 -0.00021 2.15254 A33 2.01190 -0.00002 0.00000 -0.00047 -0.00047 2.01142 A34 2.11851 0.00003 0.00000 0.00067 0.00067 2.11918 A35 2.10606 0.00004 0.00000 0.00012 0.00012 2.10618 A36 2.12707 -0.00003 0.00000 -0.00006 -0.00006 2.12701 A37 2.05006 -0.00001 0.00000 -0.00006 -0.00006 2.05000 A38 2.10632 0.00000 0.00000 -0.00016 -0.00016 2.10616 A39 2.12678 0.00000 0.00000 0.00016 0.00016 2.12694 A40 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 A41 2.84362 -0.00010 0.00000 -0.01937 -0.01937 2.82425 D1 -0.00161 0.00002 0.00000 0.00174 0.00175 0.00013 D2 3.13726 0.00006 0.00000 0.00413 0.00413 3.14139 D3 1.08001 0.00002 0.00000 0.24118 0.24118 1.32119 D4 0.00215 -0.00003 0.00000 -0.00066 -0.00068 0.00147 D5 -3.14009 0.00000 0.00000 -0.00291 -0.00293 3.14017 D6 -3.13604 -0.00007 0.00000 -0.00366 -0.00366 -3.13970 D7 0.00491 -0.00005 0.00000 -0.00591 -0.00591 -0.00101 D8 -3.12543 0.00001 0.00000 0.00407 0.00410 -3.12133 D9 0.01552 0.00003 0.00000 0.00181 0.00184 0.01736 D10 -1.02010 0.00002 0.00000 -0.25979 -0.25978 -1.27988 D11 0.06597 0.00003 0.00000 -0.01887 -0.01887 0.04711 D12 -3.08407 -0.00003 0.00000 -0.02503 -0.02505 -3.10912 D13 0.00058 0.00000 0.00000 -0.00211 -0.00212 -0.00154 D14 3.14135 0.00000 0.00000 -0.00242 -0.00242 3.13892 D15 0.00079 -0.00001 0.00000 0.00173 0.00173 0.00251 D16 -3.14015 -0.00002 0.00000 0.00137 0.00138 -3.13877 D17 -3.13977 -0.00002 0.00000 0.00211 0.00211 -3.13766 D18 0.00248 -0.00003 0.00000 0.00175 0.00176 0.00424 D19 -0.00174 0.00002 0.00000 -0.00064 -0.00062 -0.00236 D20 3.14057 0.00000 0.00000 0.00188 0.00189 -3.14072 D21 3.13912 0.00003 0.00000 -0.00023 -0.00023 3.13889 D22 -0.00176 0.00001 0.00000 0.00228 0.00228 0.00053 D23 -0.06300 -0.00006 0.00000 -0.00376 -0.00376 -0.06676 D24 2.07821 -0.00002 0.00000 -0.00174 -0.00174 2.07647 D25 -2.20295 -0.00001 0.00000 -0.00295 -0.00295 -2.20591 D26 3.08506 -0.00002 0.00000 -0.00270 -0.00270 3.08236 D27 -1.05691 0.00003 0.00000 -0.00068 -0.00068 -1.05759 D28 0.94511 0.00003 0.00000 -0.00189 -0.00189 0.94322 D29 0.00130 0.00007 0.00000 0.00281 0.00281 0.00411 D30 -3.13816 0.00004 0.00000 0.00233 0.00233 -3.13583 D31 3.13604 0.00002 0.00000 0.00169 0.00169 3.13773 D32 -0.00342 0.00000 0.00000 0.00121 0.00121 -0.00221 D33 0.09186 0.00002 0.00000 0.00293 0.00293 0.09480 D34 2.22681 -0.00003 0.00000 0.00343 0.00343 2.23024 D35 -2.03536 -0.00003 0.00000 0.00299 0.00299 -2.03237 D36 -2.04008 0.00016 0.00000 0.00233 0.00233 -2.03775 D37 0.09486 0.00011 0.00000 0.00283 0.00283 0.09769 D38 2.11588 0.00011 0.00000 0.00239 0.00239 2.11827 D39 2.22478 0.00004 0.00000 0.00244 0.00244 2.22722 D40 -1.92346 -0.00001 0.00000 0.00294 0.00294 -1.92053 D41 0.09756 -0.00001 0.00000 0.00250 0.00250 0.10005 D42 2.53336 0.00000 0.00000 0.07506 0.07506 2.60842 D43 -1.53759 0.00000 0.00000 0.07565 0.07565 -1.46194 D44 0.50998 0.00001 0.00000 0.07566 0.07566 0.58565 D45 -0.06907 0.00001 0.00000 -0.00149 -0.00149 -0.07056 D46 3.08024 0.00000 0.00000 0.00008 0.00008 3.08032 D47 -2.21037 0.00002 0.00000 -0.00187 -0.00187 -2.21223 D48 0.93894 0.00001 0.00000 -0.00029 -0.00029 0.93865 D49 2.06974 0.00001 0.00000 -0.00165 -0.00165 2.06809 D50 -1.06414 0.00000 0.00000 -0.00007 -0.00007 -1.06421 D51 0.00765 0.00000 0.00000 0.00041 0.00041 0.00806 D52 -3.13662 0.00001 0.00000 0.00132 0.00132 -3.13529 D53 3.14107 0.00001 0.00000 -0.00126 -0.00126 3.13981 D54 -0.00319 0.00002 0.00000 -0.00035 -0.00035 -0.00354 D55 0.02953 -0.00003 0.00000 -0.00101 -0.00101 0.02852 D56 -3.11410 -0.00001 0.00000 -0.00056 -0.00056 -3.11465 D57 -3.10950 -0.00005 0.00000 -0.00188 -0.00188 -3.11139 D58 0.03005 -0.00002 0.00000 -0.00143 -0.00143 0.02862 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.119414 0.001800 NO RMS Displacement 0.043151 0.001200 NO Predicted change in Energy=-2.713064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.625794 -1.754510 0.286187 2 8 0 -5.873125 -2.409054 0.245601 3 6 0 -6.573396 -1.918189 -0.874481 4 6 0 -5.710526 -0.904312 -1.559821 5 6 0 -4.554136 -0.808714 -0.872179 6 1 0 -6.044169 -0.381881 -2.457057 7 1 0 -3.677278 -0.185386 -1.049876 8 8 0 -7.682805 -2.374473 -1.076627 9 8 0 -3.874272 -2.051893 1.195354 10 6 0 1.691203 1.905303 1.499515 11 6 0 1.000567 1.562775 0.234025 12 6 0 1.869782 0.941726 -0.849279 13 6 0 3.268514 0.641007 -0.463215 14 6 0 3.788678 0.960825 0.731854 15 6 0 2.982591 1.625672 1.734395 16 1 0 1.388369 -0.011950 -1.201901 17 1 0 0.154939 0.860482 0.477690 18 1 0 0.525830 2.499034 -0.171458 19 1 0 1.066381 2.407152 2.254583 20 1 0 3.870686 0.136941 -1.234997 21 1 0 4.832746 0.731126 0.991085 22 1 0 3.469561 1.886554 2.685632 23 1 0 1.898194 1.631353 -1.738649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409223 0.000000 3 C 2.273124 1.409223 0.000000 4 C 2.303742 2.355895 1.497393 0.000000 5 C 1.497157 2.355898 2.303986 1.348788 0.000000 6 H 3.379539 3.382757 2.268231 1.090543 2.216805 7 H 2.268678 3.383003 3.379477 2.216076 1.090410 8 O 3.403958 2.241523 1.216490 2.506938 3.504564 9 O 1.216473 2.241654 3.404022 3.504249 2.506472 10 C 7.400733 8.798013 9.410554 8.487582 7.210761 11 C 6.531695 7.938716 8.408972 7.371782 6.140226 12 C 7.124007 8.507591 8.914427 7.834143 6.658175 13 C 8.283732 9.663067 10.177515 9.176803 7.966354 14 C 8.852966 10.244168 10.873896 9.948135 8.677945 15 C 8.450471 9.844756 10.520554 9.634467 8.338028 16 H 6.435921 7.782716 8.193330 7.163709 6.004741 17 H 5.452547 6.861581 7.404044 6.455201 5.175302 18 H 6.696365 8.075264 8.390775 7.238953 6.102316 19 H 7.320852 8.682661 9.320183 8.452333 7.190872 20 H 8.836389 10.179200 10.650464 9.643098 8.485489 21 H 9.805062 11.181778 11.857456 10.970066 9.693111 22 H 9.195078 10.568433 11.314214 10.492225 9.181623 23 H 7.624070 8.980843 9.225718 8.022106 6.952500 6 7 8 9 10 6 H 0.000000 7 H 2.760605 0.000000 8 O 2.925942 4.564763 0.000000 9 O 4.564811 2.926382 4.446446 0.000000 10 C 8.984523 6.300076 10.621912 6.835672 0.000000 11 C 7.787934 5.156230 9.623964 6.144431 1.481812 12 C 8.183368 5.663965 10.114385 6.792380 2.545035 13 C 9.578506 7.019340 11.375447 7.811655 2.817564 14 C 10.423862 7.760726 12.082621 8.246945 2.425025 15 C 10.152878 7.442174 11.732590 7.799462 1.342030 16 H 7.546847 5.070895 9.374616 6.132177 3.326442 17 H 6.970305 4.255959 8.620387 5.023097 2.120349 18 H 7.529178 5.063975 9.589165 6.476110 2.121971 19 H 8.974307 6.335851 10.512333 6.739072 1.101082 20 H 10.003348 7.557111 11.824358 8.407257 3.918521 21 H 11.464543 8.799206 13.059831 9.143253 3.392121 22 H 11.050073 8.326119 12.517436 8.465469 2.137705 23 H 8.224984 5.904307 10.405790 7.449566 3.256316 11 12 13 14 15 11 C 0.000000 12 C 1.521442 0.000000 13 C 2.545464 1.481867 0.000000 14 C 2.895469 2.486465 1.342030 0.000000 15 C 2.486661 2.895081 2.425038 1.448063 0.000000 16 H 2.166110 1.124988 2.122959 3.232210 3.720912 17 H 1.125911 2.169824 3.260035 3.643999 3.187544 18 H 1.125333 2.165840 3.325614 3.718634 3.229661 19 H 2.190881 3.525179 3.918557 3.438236 2.133815 20 H 3.525424 2.190907 1.101063 2.134014 3.438361 21 H 3.993792 3.494345 2.137740 1.100018 2.185360 22 H 3.494444 3.993443 3.392204 2.185419 1.100023 23 H 2.168381 1.125776 2.117852 3.182283 3.638404 16 17 18 19 20 16 H 0.000000 17 H 2.259096 0.000000 18 H 2.847952 1.801057 0.000000 19 H 4.231195 2.525918 2.487230 0.000000 20 H 2.486998 4.154948 4.230682 5.019478 0.000000 21 H 4.150311 4.707673 4.798597 4.311728 2.496809 22 H 4.800894 4.112730 4.147728 2.496417 4.312004 23 H 1.802350 2.923241 2.256621 4.152069 2.525403 21 22 23 21 H 0.000000 22 H 2.462677 0.000000 23 H 4.107731 4.701976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.046309 -0.706206 -0.247591 2 8 0 -4.436873 -0.866372 -0.410652 3 6 0 -5.056440 0.312647 0.049741 4 6 0 -3.988715 1.249176 0.524148 5 6 0 -2.795908 0.645315 0.345846 6 1 0 -4.229123 2.232351 0.930170 7 1 0 -1.787448 0.996842 0.565916 8 8 0 -6.270210 0.361263 -0.015415 9 8 0 -2.338291 -1.632738 -0.594082 10 6 0 4.229453 -0.791541 1.104019 11 6 0 3.321520 0.331198 0.771028 12 6 0 3.798684 1.266285 -0.330203 13 6 0 5.049483 0.869731 -1.018807 14 6 0 5.782278 -0.196079 -0.660889 15 6 0 5.369442 -1.040130 0.440942 16 1 0 2.986859 1.365207 -1.102700 17 1 0 2.323349 -0.102003 0.481776 18 1 0 3.145761 0.930195 1.707343 19 1 0 3.902347 -1.427605 1.941161 20 1 0 5.352732 1.520692 -1.853451 21 1 0 6.710794 -0.465227 -1.185730 22 1 0 6.023006 -1.884395 0.705747 23 1 0 3.953780 2.294342 0.101558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1784893 0.1418744 0.1384207 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 380.5748723525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.014579 -0.000501 -0.000496 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.936777636364E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9979 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 0.000042945 -0.000165255 0.000064674 2 8 0.000027684 -0.000017742 0.000024462 3 6 -0.000002477 -0.000083928 0.000023810 4 6 0.000051335 0.000018937 -0.000076328 5 6 -0.000283556 0.000309853 -0.000108259 6 1 0.000036963 -0.000047012 -0.000016444 7 1 0.000063543 -0.000086211 0.000019685 8 8 -0.000005807 0.000068705 0.000015368 9 8 0.000020663 -0.000000371 0.000033869 10 6 -0.000050449 0.000057498 0.000000929 11 6 -0.000275784 0.000200990 -0.000083249 12 6 0.000013610 0.000065280 -0.000106981 13 6 -0.000026401 0.000008730 0.000034716 14 6 -0.000028083 -0.000039803 -0.000013131 15 6 -0.000065042 -0.000090503 -0.000029275 16 1 -0.000006433 -0.000056754 -0.000013525 17 1 0.000415775 -0.000121142 0.000187082 18 1 0.000040924 0.000013660 -0.000041502 19 1 0.000015264 -0.000026288 0.000033395 20 1 0.000006262 -0.000046042 0.000051076 21 1 0.000007467 0.000019570 -0.000011193 22 1 -0.000006748 -0.000002912 -0.000000140 23 1 0.000008347 0.000020739 0.000010961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415775 RMS 0.000097980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188706 RMS 0.000049201 Search for a saddle point. Step number 133 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 117 118 119 131 132 133 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00016 0.00003 0.00332 0.00700 0.00941 Eigenvalues --- 0.01323 0.01421 0.02146 0.02216 0.02757 Eigenvalues --- 0.03114 0.03529 0.03750 0.04014 0.04212 Eigenvalues --- 0.05276 0.05815 0.06671 0.06746 0.07991 Eigenvalues --- 0.09502 0.09632 0.10542 0.11485 0.11610 Eigenvalues --- 0.12366 0.13015 0.13396 0.15077 0.15571 Eigenvalues --- 0.16446 0.18368 0.21404 0.21812 0.22812 Eigenvalues --- 0.28926 0.30050 0.31828 0.32623 0.33639 Eigenvalues --- 0.34554 0.35349 0.35687 0.36015 0.36550 Eigenvalues --- 0.36998 0.37342 0.38503 0.41678 0.43884 Eigenvalues --- 0.44738 0.46987 0.50644 0.53232 0.61554 Eigenvalues --- 0.74048 0.75940 0.78795 0.88482 1.18655 Eigenvalues --- 1.34139 3.34781 4.61626 Eigenvectors required to have negative eigenvalues: D3 D44 D42 D43 D10 1 0.51747 -0.40204 -0.40090 -0.40039 -0.39907 R4 D12 D11 A41 D25 1 0.19113 0.13924 0.10958 0.07688 0.03173 RFO step: Lambda0=2.379942505D-07 Lambda=-3.02432750D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02584368 RMS(Int)= 0.00071928 Iteration 2 RMS(Cart)= 0.00227319 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00002703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66305 -0.00001 0.00000 0.00002 0.00004 2.66309 R2 2.82922 0.00019 0.00000 0.00030 0.00032 2.82954 R3 2.29880 0.00004 0.00000 -0.00004 -0.00004 2.29876 R4 10.30382 0.00004 0.00000 -0.01892 -0.01892 10.28490 R5 2.66305 0.00003 0.00000 -0.00016 -0.00017 2.66288 R6 2.82966 0.00005 0.00000 -0.00007 -0.00010 2.82956 R7 2.29883 -0.00002 0.00000 0.00000 0.00000 2.29883 R8 2.54884 -0.00006 0.00000 -0.00005 -0.00006 2.54878 R9 2.06083 -0.00002 0.00000 -0.00001 -0.00001 2.06082 R10 2.06058 0.00000 0.00000 -0.00001 -0.00001 2.06057 R11 2.80022 -0.00005 0.00000 0.00003 0.00002 2.80024 R12 2.53607 -0.00006 0.00000 0.00001 0.00001 2.53608 R13 2.08074 0.00000 0.00000 -0.00001 -0.00001 2.08073 R14 2.87511 0.00004 0.00000 0.00000 0.00000 2.87511 R15 2.12766 -0.00016 0.00000 0.00039 0.00039 2.12806 R16 2.12657 0.00001 0.00000 -0.00008 -0.00008 2.12649 R17 2.80032 -0.00001 0.00000 0.00003 0.00003 2.80035 R18 2.12592 0.00006 0.00000 0.00004 0.00004 2.12596 R19 2.12741 0.00000 0.00000 0.00000 0.00000 2.12741 R20 2.53607 -0.00005 0.00000 0.00004 0.00004 2.53611 R21 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08069 R22 2.73644 -0.00001 0.00000 -0.00006 -0.00006 2.73638 R23 2.07873 0.00000 0.00000 0.00000 0.00000 2.07873 R24 2.07874 0.00000 0.00000 0.00001 0.00001 2.07875 A1 1.88967 -0.00006 0.00000 -0.00046 -0.00054 1.88913 A2 2.04294 0.00002 0.00000 0.00058 0.00068 2.04362 A3 3.12321 0.00000 0.00000 0.00239 0.00231 3.12552 A4 2.35057 0.00004 0.00000 -0.00012 -0.00015 2.35043 A5 1.24743 0.00006 0.00000 0.00299 0.00283 1.25026 A6 1.10327 -0.00002 0.00000 -0.00313 -0.00299 1.10028 A7 1.87647 0.00001 0.00000 0.00038 0.00043 1.87691 A8 1.88944 0.00004 0.00000 -0.00009 -0.00011 1.88934 A9 2.04273 0.00001 0.00000 0.00024 0.00025 2.04298 A10 2.35102 -0.00005 0.00000 -0.00015 -0.00014 2.35087 A11 1.88462 -0.00003 0.00000 -0.00005 -0.00005 1.88457 A12 2.12307 0.00003 0.00000 0.00003 0.00003 2.12311 A13 2.27549 0.00001 0.00000 0.00002 0.00002 2.27551 A14 1.88456 0.00004 0.00000 0.00022 0.00026 1.88483 A15 2.12433 -0.00010 0.00000 -0.00039 -0.00042 2.12392 A16 2.27428 0.00006 0.00000 0.00017 0.00015 2.27443 A17 2.15291 -0.00007 0.00000 -0.00021 -0.00021 2.15270 A18 2.01144 0.00007 0.00000 0.00004 0.00004 2.01148 A19 2.11881 0.00000 0.00000 0.00016 0.00016 2.11897 A20 2.02213 0.00009 0.00000 0.00009 0.00008 2.02221 A21 1.88537 -0.00015 0.00000 -0.00080 -0.00080 1.88458 A22 1.88812 0.00002 0.00000 0.00035 0.00035 1.88847 A23 1.90558 -0.00003 0.00000 0.00020 0.00020 1.90579 A24 1.90083 -0.00004 0.00000 0.00021 0.00021 1.90104 A25 1.85468 0.00012 0.00000 -0.00008 -0.00008 1.85461 A26 2.02261 -0.00008 0.00000 -0.00031 -0.00031 2.02230 A27 1.90153 0.00004 0.00000 -0.00025 -0.00025 1.90128 A28 1.90378 0.00001 0.00000 0.00046 0.00046 1.90424 A29 1.88973 -0.00003 0.00000 0.00034 0.00034 1.89006 A30 1.88211 0.00006 0.00000 -0.00013 -0.00013 1.88198 A31 1.85717 0.00000 0.00000 -0.00009 -0.00009 1.85708 A32 2.15254 0.00001 0.00000 0.00004 0.00004 2.15259 A33 2.01142 0.00003 0.00000 0.00027 0.00027 2.01169 A34 2.11918 -0.00004 0.00000 -0.00032 -0.00032 2.11886 A35 2.10618 0.00002 0.00000 -0.00001 -0.00001 2.10617 A36 2.12701 -0.00001 0.00000 -0.00005 -0.00005 2.12696 A37 2.05000 -0.00001 0.00000 0.00006 0.00006 2.05006 A38 2.10616 0.00003 0.00000 0.00003 0.00003 2.10619 A39 2.12694 -0.00002 0.00000 -0.00016 -0.00016 2.12678 A40 2.05008 -0.00001 0.00000 0.00013 0.00013 2.05021 A41 2.82425 -0.00009 0.00000 -0.00414 -0.00414 2.82012 D1 0.00013 0.00002 0.00000 -0.00207 -0.00209 -0.00196 D2 3.14139 0.00000 0.00000 -0.00161 -0.00161 3.13978 D3 1.32119 0.00001 0.00000 0.10774 0.10773 1.42892 D4 0.00147 -0.00005 0.00000 0.00188 0.00190 0.00337 D5 3.14017 0.00002 0.00000 0.00154 0.00157 -3.14145 D6 -3.13970 -0.00003 0.00000 0.00130 0.00130 -3.13840 D7 -0.00101 0.00004 0.00000 0.00097 0.00096 -0.00004 D8 -3.12133 -0.00005 0.00000 -0.00006 -0.00011 -3.12144 D9 0.01736 0.00002 0.00000 -0.00040 -0.00045 0.01692 D10 -1.27988 0.00001 0.00000 -0.11893 -0.11894 -1.39882 D11 0.04711 0.00000 0.00000 -0.00976 -0.00977 0.03733 D12 -3.10912 0.00002 0.00000 -0.00870 -0.00867 -3.11779 D13 -0.00154 0.00002 0.00000 0.00154 0.00155 0.00001 D14 3.13892 0.00002 0.00000 0.00137 0.00137 3.14030 D15 0.00251 -0.00005 0.00000 -0.00037 -0.00036 0.00215 D16 -3.13877 -0.00004 0.00000 -0.00241 -0.00242 -3.14119 D17 -3.13766 -0.00005 0.00000 -0.00015 -0.00014 -3.13780 D18 0.00424 -0.00004 0.00000 -0.00220 -0.00220 0.00204 D19 -0.00236 0.00005 0.00000 -0.00089 -0.00091 -0.00328 D20 -3.14072 -0.00002 0.00000 -0.00052 -0.00054 -3.14126 D21 3.13889 0.00005 0.00000 0.00139 0.00139 3.14027 D22 0.00053 -0.00003 0.00000 0.00177 0.00176 0.00229 D23 -0.06676 0.00000 0.00000 -0.00489 -0.00489 -0.07165 D24 2.07647 -0.00010 0.00000 -0.00519 -0.00519 2.07128 D25 -2.20591 -0.00002 0.00000 -0.00551 -0.00551 -2.21141 D26 3.08236 0.00004 0.00000 -0.00379 -0.00379 3.07857 D27 -1.05759 -0.00006 0.00000 -0.00409 -0.00409 -1.06168 D28 0.94322 0.00002 0.00000 -0.00440 -0.00440 0.93881 D29 0.00411 0.00001 0.00000 0.00264 0.00264 0.00675 D30 -3.13583 0.00001 0.00000 0.00340 0.00340 -3.13243 D31 3.13773 -0.00003 0.00000 0.00147 0.00147 3.13919 D32 -0.00221 -0.00003 0.00000 0.00223 0.00223 0.00001 D33 0.09480 0.00000 0.00000 0.00479 0.00479 0.09959 D34 2.23024 -0.00007 0.00000 0.00482 0.00482 2.23506 D35 -2.03237 -0.00004 0.00000 0.00482 0.00482 -2.02754 D36 -2.03775 0.00015 0.00000 0.00562 0.00562 -2.03213 D37 0.09769 0.00009 0.00000 0.00565 0.00565 0.10334 D38 2.11827 0.00012 0.00000 0.00565 0.00565 2.12392 D39 2.22722 0.00005 0.00000 0.00548 0.00548 2.23270 D40 -1.92053 -0.00002 0.00000 0.00551 0.00551 -1.91502 D41 0.10005 0.00001 0.00000 0.00551 0.00551 0.10557 D42 2.60842 0.00001 0.00000 0.04702 0.04702 2.65543 D43 -1.46194 0.00000 0.00000 0.04672 0.04672 -1.41522 D44 0.58565 0.00000 0.00000 0.04703 0.04703 0.63268 D45 -0.07056 0.00001 0.00000 -0.00299 -0.00299 -0.07355 D46 3.08032 -0.00002 0.00000 -0.00158 -0.00158 3.07874 D47 -2.21223 0.00003 0.00000 -0.00271 -0.00271 -2.21495 D48 0.93865 0.00000 0.00000 -0.00130 -0.00130 0.93735 D49 2.06809 0.00001 0.00000 -0.00271 -0.00271 2.06538 D50 -1.06421 -0.00002 0.00000 -0.00130 -0.00130 -1.06551 D51 0.00806 0.00001 0.00000 0.00067 0.00067 0.00873 D52 -3.13529 0.00000 0.00000 0.00152 0.00152 -3.13377 D53 3.13981 0.00004 0.00000 -0.00082 -0.00082 3.13899 D54 -0.00354 0.00003 0.00000 0.00002 0.00002 -0.00352 D55 0.02852 -0.00001 0.00000 -0.00035 -0.00035 0.02817 D56 -3.11465 -0.00002 0.00000 -0.00107 -0.00107 -3.11573 D57 -3.11139 0.00000 0.00000 -0.00116 -0.00116 -3.11254 D58 0.02862 -0.00001 0.00000 -0.00188 -0.00188 0.02674 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.087781 0.001800 NO RMS Displacement 0.028080 0.001200 NO Predicted change in Energy=-1.405063D-06 Optimization stopped. -- Number of steps exceeded, NStep= 133 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4973 -DE/DX = 0.0002 ! ! R3 R(1,9) 1.2165 -DE/DX = 0.0 ! ! R4 R(1,17) 5.4425 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.2165 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3488 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4818 -DE/DX = 0.0 ! ! R12 R(10,15) 1.342 -DE/DX = -0.0001 ! ! R13 R(10,19) 1.1011 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5214 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1261 -DE/DX = -0.0002 ! ! R16 R(11,18) 1.1253 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4819 -DE/DX = 0.0 ! ! R18 R(12,16) 1.125 -DE/DX = 0.0001 ! ! R19 R(12,23) 1.1258 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3421 -DE/DX = 0.0 ! ! R21 R(13,20) 1.1011 -DE/DX = 0.0 ! ! R22 R(14,15) 1.448 -DE/DX = 0.0 ! ! R23 R(14,21) 1.1 -DE/DX = 0.0 ! ! R24 R(15,22) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2394 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 117.091 -DE/DX = 0.0 ! ! A3 A(2,1,17) 179.0789 -DE/DX = 0.0 ! ! A4 A(5,1,9) 134.6696 -DE/DX = 0.0 ! ! A5 A(5,1,17) 71.6345 -DE/DX = 0.0001 ! ! A6 A(9,1,17) 63.0413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5388 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.2509 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.0539 -DE/DX = 0.0 ! ! A10 A(4,3,8) 134.6951 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 107.9778 -DE/DX = 0.0 ! ! A12 A(3,4,6) 121.6451 -DE/DX = 0.0 ! ! A13 A(5,4,6) 130.377 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.9926 -DE/DX = 0.0 ! ! A15 A(1,5,7) 121.6916 -DE/DX = -0.0001 ! ! A16 A(4,5,7) 130.3155 -DE/DX = 0.0001 ! ! A17 A(11,10,15) 123.3406 -DE/DX = -0.0001 ! ! A18 A(11,10,19) 115.2493 -DE/DX = 0.0001 ! ! A19 A(15,10,19) 121.4082 -DE/DX = 0.0 ! ! A20 A(10,11,12) 115.8641 -DE/DX = 0.0001 ! ! A21 A(10,11,17) 107.9782 -DE/DX = -0.0001 ! ! A22 A(10,11,18) 108.2015 -DE/DX = 0.0 ! ! A23 A(12,11,17) 109.1935 -DE/DX = 0.0 ! ! A24 A(12,11,18) 108.9215 -DE/DX = 0.0 ! ! A25 A(17,11,18) 106.2611 -DE/DX = 0.0001 ! ! A26 A(11,12,13) 115.869 -DE/DX = -0.0001 ! ! A27 A(11,12,16) 108.9355 -DE/DX = 0.0 ! ! A28 A(11,12,23) 109.1049 -DE/DX = 0.0 ! ! A29 A(13,12,16) 108.2927 -DE/DX = 0.0 ! ! A30 A(13,12,23) 107.8294 -DE/DX = 0.0001 ! ! A31 A(16,12,23) 106.4026 -DE/DX = 0.0 ! ! A32 A(12,13,14) 123.3341 -DE/DX = 0.0 ! ! A33 A(12,13,20) 115.2614 -DE/DX = 0.0 ! ! A34 A(14,13,20) 121.4016 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.6745 -DE/DX = 0.0 ! ! A36 A(13,14,21) 121.8659 -DE/DX = 0.0 ! ! A37 A(15,14,21) 117.4595 -DE/DX = 0.0 ! ! A38 A(10,15,14) 120.6759 -DE/DX = 0.0 ! ! A39 A(10,15,22) 121.8557 -DE/DX = 0.0 ! ! A40 A(14,15,22) 117.4683 -DE/DX = 0.0 ! ! A41 A(1,17,11) 161.5808 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -0.1122 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 179.8964 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 81.8713 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.1934 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -179.9918 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.8174 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -0.0025 -DE/DX = 0.0 ! ! D8 D(17,1,5,4) -178.8456 -DE/DX = 0.0 ! ! D9 D(17,1,5,7) 0.9693 -DE/DX = 0.0 ! ! D10 D(2,1,17,11) -80.1462 -DE/DX = 0.0 ! ! D11 D(5,1,17,11) 2.1391 -DE/DX = 0.0 ! ! D12 D(9,1,17,11) -178.6363 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 179.9258 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1232 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) -179.9771 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -179.7829 -DE/DX = 0.0 ! ! D18 D(8,3,4,6) 0.1167 -DE/DX = 0.0 ! ! D19 D(3,4,5,1) -0.1877 -DE/DX = 0.0001 ! ! D20 D(3,4,5,7) -179.9811 -DE/DX = 0.0 ! ! D21 D(6,4,5,1) 179.9244 -DE/DX = 0.0 ! ! D22 D(6,4,5,7) 0.131 -DE/DX = 0.0 ! ! D23 D(15,10,11,12) -4.1054 -DE/DX = 0.0 ! ! D24 D(15,10,11,17) 118.6757 -DE/DX = -0.0001 ! ! D25 D(15,10,11,18) -126.7046 -DE/DX = 0.0 ! ! D26 D(19,10,11,12) 176.3892 -DE/DX = 0.0 ! ! D27 D(19,10,11,17) -60.8298 -DE/DX = -0.0001 ! ! D28 D(19,10,11,18) 53.79 -DE/DX = 0.0 ! ! D29 D(11,10,15,14) 0.3867 -DE/DX = 0.0 ! ! D30 D(11,10,15,22) -179.4751 -DE/DX = 0.0 ! ! D31 D(19,10,15,14) 179.8626 -DE/DX = 0.0 ! ! D32 D(19,10,15,22) 0.0008 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 5.706 -DE/DX = 0.0 ! ! D34 D(10,11,12,16) 128.0593 -DE/DX = -0.0001 ! ! D35 D(10,11,12,23) -116.1697 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -116.4325 -DE/DX = 0.0002 ! ! D37 D(17,11,12,16) 5.9208 -DE/DX = 0.0001 ! ! D38 D(17,11,12,23) 121.6917 -DE/DX = 0.0001 ! ! D39 D(18,11,12,13) 127.9244 -DE/DX = 0.0 ! ! D40 D(18,11,12,16) -109.7223 -DE/DX = 0.0 ! ! D41 D(18,11,12,23) 6.0487 -DE/DX = 0.0 ! ! D42 D(10,11,17,1) 152.145 -DE/DX = 0.0 ! ! D43 D(12,11,17,1) -81.0862 -DE/DX = 0.0 ! ! D44 D(18,11,17,1) 36.2496 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) -4.2142 -DE/DX = 0.0 ! ! D46 D(11,12,13,20) 176.399 -DE/DX = 0.0 ! ! D47 D(16,12,13,14) -126.9071 -DE/DX = 0.0 ! ! D48 D(16,12,13,20) 53.7061 -DE/DX = 0.0 ! ! D49 D(23,12,13,14) 118.3376 -DE/DX = 0.0 ! ! D50 D(23,12,13,20) -61.0492 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) 0.5004 -DE/DX = 0.0 ! ! D52 D(12,13,14,21) -179.552 -DE/DX = 0.0 ! ! D53 D(20,13,14,15) 179.8506 -DE/DX = 0.0 ! ! D54 D(20,13,14,21) -0.2018 -DE/DX = 0.0 ! ! D55 D(13,14,15,10) 1.6142 -DE/DX = 0.0 ! ! D56 D(13,14,15,22) -178.518 -DE/DX = 0.0 ! ! D57 D(21,14,15,10) -178.3356 -DE/DX = 0.0 ! ! D58 D(21,14,15,22) 1.5321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.625794 -1.754510 0.286187 2 8 0 -5.873125 -2.409054 0.245601 3 6 0 -6.573396 -1.918189 -0.874481 4 6 0 -5.710526 -0.904312 -1.559821 5 6 0 -4.554136 -0.808714 -0.872179 6 1 0 -6.044169 -0.381881 -2.457057 7 1 0 -3.677278 -0.185386 -1.049876 8 8 0 -7.682805 -2.374473 -1.076627 9 8 0 -3.874272 -2.051893 1.195354 10 6 0 1.691203 1.905303 1.499515 11 6 0 1.000567 1.562775 0.234025 12 6 0 1.869782 0.941726 -0.849279 13 6 0 3.268514 0.641007 -0.463215 14 6 0 3.788678 0.960825 0.731854 15 6 0 2.982591 1.625672 1.734395 16 1 0 1.388369 -0.011950 -1.201901 17 1 0 0.154939 0.860482 0.477690 18 1 0 0.525830 2.499034 -0.171458 19 1 0 1.066381 2.407152 2.254583 20 1 0 3.870686 0.136941 -1.234997 21 1 0 4.832746 0.731126 0.991085 22 1 0 3.469561 1.886554 2.685632 23 1 0 1.898194 1.631353 -1.738649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409223 0.000000 3 C 2.273124 1.409223 0.000000 4 C 2.303742 2.355895 1.497393 0.000000 5 C 1.497157 2.355898 2.303986 1.348788 0.000000 6 H 3.379539 3.382757 2.268231 1.090543 2.216805 7 H 2.268678 3.383003 3.379477 2.216076 1.090410 8 O 3.403958 2.241523 1.216490 2.506938 3.504564 9 O 1.216473 2.241654 3.404022 3.504249 2.506472 10 C 7.400733 8.798013 9.410554 8.487582 7.210761 11 C 6.531695 7.938716 8.408972 7.371782 6.140226 12 C 7.124007 8.507591 8.914427 7.834143 6.658175 13 C 8.283732 9.663067 10.177515 9.176803 7.966354 14 C 8.852966 10.244168 10.873896 9.948135 8.677945 15 C 8.450471 9.844756 10.520554 9.634467 8.338028 16 H 6.435921 7.782716 8.193330 7.163709 6.004741 17 H 5.452547 6.861581 7.404044 6.455201 5.175302 18 H 6.696365 8.075264 8.390775 7.238953 6.102316 19 H 7.320852 8.682661 9.320183 8.452333 7.190872 20 H 8.836389 10.179200 10.650464 9.643098 8.485489 21 H 9.805062 11.181778 11.857456 10.970066 9.693111 22 H 9.195078 10.568433 11.314214 10.492225 9.181623 23 H 7.624070 8.980843 9.225718 8.022106 6.952500 6 7 8 9 10 6 H 0.000000 7 H 2.760605 0.000000 8 O 2.925942 4.564763 0.000000 9 O 4.564811 2.926382 4.446446 0.000000 10 C 8.984523 6.300076 10.621912 6.835672 0.000000 11 C 7.787934 5.156230 9.623964 6.144431 1.481812 12 C 8.183368 5.663965 10.114385 6.792380 2.545035 13 C 9.578506 7.019340 11.375447 7.811655 2.817564 14 C 10.423862 7.760726 12.082621 8.246945 2.425025 15 C 10.152878 7.442174 11.732590 7.799462 1.342030 16 H 7.546847 5.070895 9.374616 6.132177 3.326442 17 H 6.970305 4.255959 8.620387 5.023097 2.120349 18 H 7.529178 5.063975 9.589165 6.476110 2.121971 19 H 8.974307 6.335851 10.512333 6.739072 1.101082 20 H 10.003348 7.557111 11.824358 8.407257 3.918521 21 H 11.464543 8.799206 13.059831 9.143253 3.392121 22 H 11.050073 8.326119 12.517436 8.465469 2.137705 23 H 8.224984 5.904307 10.405790 7.449566 3.256316 11 12 13 14 15 11 C 0.000000 12 C 1.521442 0.000000 13 C 2.545464 1.481867 0.000000 14 C 2.895469 2.486465 1.342030 0.000000 15 C 2.486661 2.895081 2.425038 1.448063 0.000000 16 H 2.166110 1.124988 2.122959 3.232210 3.720912 17 H 1.125911 2.169824 3.260035 3.643999 3.187544 18 H 1.125333 2.165840 3.325614 3.718634 3.229661 19 H 2.190881 3.525179 3.918557 3.438236 2.133815 20 H 3.525424 2.190907 1.101063 2.134014 3.438361 21 H 3.993792 3.494345 2.137740 1.100018 2.185360 22 H 3.494444 3.993443 3.392204 2.185419 1.100023 23 H 2.168381 1.125776 2.117852 3.182283 3.638404 16 17 18 19 20 16 H 0.000000 17 H 2.259096 0.000000 18 H 2.847952 1.801057 0.000000 19 H 4.231195 2.525918 2.487230 0.000000 20 H 2.486998 4.154948 4.230682 5.019478 0.000000 21 H 4.150311 4.707673 4.798597 4.311728 2.496809 22 H 4.800894 4.112730 4.147728 2.496417 4.312004 23 H 1.802350 2.923241 2.256621 4.152069 2.525403 21 22 23 21 H 0.000000 22 H 2.462677 0.000000 23 H 4.107731 4.701976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -3.046309 -0.706206 -0.247591 2 8 0 -4.436873 -0.866372 -0.410652 3 6 0 -5.056440 0.312647 0.049741 4 6 0 -3.988715 1.249176 0.524148 5 6 0 -2.795908 0.645315 0.345846 6 1 0 -4.229123 2.232351 0.930170 7 1 0 -1.787448 0.996842 0.565916 8 8 0 -6.270210 0.361263 -0.015415 9 8 0 -2.338291 -1.632738 -0.594082 10 6 0 4.229453 -0.791541 1.104019 11 6 0 3.321520 0.331198 0.771028 12 6 0 3.798684 1.266285 -0.330203 13 6 0 5.049483 0.869731 -1.018807 14 6 0 5.782278 -0.196079 -0.660889 15 6 0 5.369442 -1.040130 0.440942 16 1 0 2.986859 1.365207 -1.102700 17 1 0 2.323349 -0.102003 0.481776 18 1 0 3.145761 0.930195 1.707343 19 1 0 3.902347 -1.427605 1.941161 20 1 0 5.352732 1.520692 -1.853451 21 1 0 6.710794 -0.465227 -1.185730 22 1 0 6.023006 -1.884395 0.705747 23 1 0 3.953780 2.294342 0.101558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1784893 0.1418744 0.1384207 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56202 -1.46496 -1.42128 -1.39520 -1.28209 Alpha occ. eigenvalues -- -1.16239 -1.16172 -0.99167 -0.88233 -0.85156 Alpha occ. eigenvalues -- -0.84215 -0.83415 -0.69497 -0.65658 -0.65456 Alpha occ. eigenvalues -- -0.64085 -0.61386 -0.61143 -0.57828 -0.57483 Alpha occ. eigenvalues -- -0.56995 -0.56483 -0.55376 -0.51560 -0.49366 Alpha occ. eigenvalues -- -0.47757 -0.46196 -0.45263 -0.44391 -0.44248 Alpha occ. eigenvalues -- -0.43350 -0.42280 -0.42202 -0.32353 Alpha virt. eigenvalues -- -0.06013 0.01441 0.03398 0.03454 0.04364 Alpha virt. eigenvalues -- 0.06222 0.08067 0.08073 0.11840 0.12479 Alpha virt. eigenvalues -- 0.13258 0.13765 0.13887 0.14222 0.15432 Alpha virt. eigenvalues -- 0.15863 0.16091 0.16987 0.17312 0.17614 Alpha virt. eigenvalues -- 0.17665 0.18861 0.19012 0.20724 0.20974 Alpha virt. eigenvalues -- 0.21158 0.21232 0.22375 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56202 -1.46496 -1.42128 -1.39520 -1.28209 1 1 C 1S 0.40463 -0.33282 -0.00009 0.07223 -0.05477 2 1PX -0.08564 -0.11701 0.00001 0.22866 -0.12980 3 1PY -0.00482 0.15367 0.00007 -0.18816 -0.16038 4 1PZ -0.00784 0.05747 0.00003 -0.06462 -0.07730 5 2 O 1S 0.54743 0.00021 -0.00012 -0.38771 0.55137 6 1PX 0.07602 -0.10570 -0.00003 -0.04767 0.00310 7 1PY 0.13202 0.05364 0.00000 -0.08274 0.00538 8 1PZ 0.06147 0.01560 0.00000 -0.03860 0.00246 9 3 C 1S 0.40448 0.33290 0.00002 0.07229 -0.05479 10 1PX 0.04271 -0.20101 -0.00003 -0.29306 -0.07166 11 1PY -0.06983 0.00763 0.00003 0.07644 -0.18965 12 1PZ -0.02702 -0.01097 0.00001 0.01204 -0.08595 13 4 C 1S 0.26708 0.06198 0.00005 -0.14206 -0.50223 14 1PX 0.00736 -0.05705 0.00002 -0.05481 -0.11093 15 1PY -0.10211 -0.01154 0.00000 0.04777 0.06952 16 1PZ -0.04326 -0.00890 0.00000 0.01668 0.02231 17 5 C 1S 0.26716 -0.06205 0.00010 -0.14205 -0.50237 18 1PX -0.09511 -0.02096 0.00003 0.07265 0.12280 19 1PY -0.05033 0.05114 0.00003 -0.01681 -0.04878 20 1PZ -0.02784 0.02036 0.00001 -0.00231 -0.01275 21 6 H 1S 0.06085 0.02371 0.00002 -0.02793 -0.15206 22 7 H 1S 0.06090 -0.02372 0.00015 -0.02796 -0.15225 23 8 O 1S 0.25391 0.54807 0.00006 0.52797 0.03913 24 1PX 0.11609 0.18184 0.00002 0.13049 0.00060 25 1PY -0.01292 -0.00595 0.00000 0.00704 -0.03930 26 1PZ 0.00266 0.01033 0.00000 0.01227 -0.01671 27 9 O 1S 0.25405 -0.54806 -0.00016 0.52785 0.03940 28 1PX -0.07513 0.10485 0.00004 -0.06516 -0.03539 29 1PY 0.08412 -0.13955 -0.00003 0.10634 -0.02105 30 1PZ 0.03073 -0.05233 -0.00001 0.04087 -0.01141 31 10 C 1S 0.00003 -0.00007 0.37905 0.00002 0.00006 32 1PX 0.00000 0.00000 0.03830 0.00000 0.00007 33 1PY 0.00001 -0.00001 0.05844 0.00000 -0.00002 34 1PZ -0.00001 0.00001 -0.08332 0.00000 -0.00003 35 11 C 1S 0.00006 -0.00009 0.36539 0.00001 -0.00012 36 1PX -0.00001 0.00000 0.08441 0.00001 0.00007 37 1PY 0.00000 0.00000 -0.01580 0.00000 -0.00001 38 1PZ -0.00001 0.00001 -0.04579 0.00000 0.00000 39 12 C 1S 0.00003 -0.00007 0.36543 0.00001 -0.00001 40 1PX 0.00000 0.00000 0.05117 0.00000 0.00006 41 1PY -0.00001 0.00002 -0.07937 0.00000 0.00000 42 1PZ 0.00000 -0.00001 0.02367 0.00000 -0.00003 43 13 C 1S 0.00002 -0.00006 0.37918 0.00002 0.00015 44 1PX 0.00000 0.00001 -0.02375 0.00000 0.00003 45 1PY 0.00000 0.00001 -0.06827 0.00000 -0.00005 46 1PZ 0.00001 -0.00001 0.08126 0.00000 0.00002 47 14 C 1S 0.00002 -0.00005 0.37806 0.00002 0.00021 48 1PX -0.00001 0.00002 -0.09740 0.00000 -0.00003 49 1PY 0.00000 -0.00001 0.03299 0.00000 0.00001 50 1PZ 0.00000 -0.00001 0.04987 0.00000 0.00002 51 15 C 1S 0.00002 -0.00006 0.37795 0.00002 0.00017 52 1PX -0.00001 0.00001 -0.07190 0.00000 0.00000 53 1PY 0.00000 -0.00001 0.08601 0.00000 0.00003 54 1PZ 0.00000 0.00000 -0.02222 0.00000 -0.00003 55 16 H 1S 0.00002 -0.00003 0.11192 0.00000 -0.00003 56 17 H 1S 0.00007 -0.00007 0.11302 0.00001 -0.00018 57 18 H 1S 0.00002 -0.00003 0.11210 0.00000 -0.00006 58 19 H 1S 0.00001 -0.00002 0.10164 0.00000 0.00001 59 20 H 1S 0.00001 -0.00002 0.10170 0.00000 0.00004 60 21 H 1S 0.00000 -0.00001 0.09904 0.00001 0.00006 61 22 H 1S 0.00000 -0.00001 0.09900 0.00001 0.00005 62 23 H 1S 0.00001 -0.00002 0.11332 0.00000 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.16239 -1.16172 -0.99167 -0.88233 -0.85156 1 1 C 1S -0.00002 -0.00001 -0.37767 -0.00056 0.15887 2 1PX -0.00002 0.00000 0.04126 0.00036 -0.28307 3 1PY -0.00002 0.00000 -0.15612 0.00009 -0.19587 4 1PZ -0.00001 0.00000 -0.06371 0.00007 -0.10275 5 2 O 1S 0.00019 0.00006 -0.00010 0.00024 -0.00087 6 1PX -0.00001 0.00000 -0.22376 -0.00072 0.46389 7 1PY -0.00002 -0.00001 0.11341 0.00019 -0.23444 8 1PZ -0.00001 0.00000 0.03322 0.00003 -0.06821 9 3 C 1S -0.00010 -0.00003 0.37780 0.00016 -0.15707 10 1PX -0.00009 -0.00003 0.16180 -0.00005 0.01989 11 1PY -0.00010 -0.00003 0.05305 -0.00042 0.32976 12 1PZ -0.00005 -0.00002 0.03421 -0.00018 0.14221 13 4 C 1S -0.00030 -0.00009 0.33875 -0.00021 0.27735 14 1PX 0.00001 0.00000 -0.21432 0.00019 -0.13641 15 1PY 0.00004 0.00001 0.00773 0.00002 0.10492 16 1PZ 0.00002 0.00001 -0.01127 0.00002 0.03570 17 5 C 1S -0.00005 -0.00002 -0.33857 0.00033 -0.27822 18 1PX 0.00019 0.00006 -0.12447 0.00036 -0.16865 19 1PY -0.00001 -0.00001 0.16390 0.00021 0.04774 20 1PZ 0.00001 0.00000 0.06146 0.00012 0.00891 21 6 H 1S -0.00010 -0.00003 0.16136 -0.00010 0.19415 22 7 H 1S 0.00025 0.00007 -0.16134 0.00056 -0.19511 23 8 O 1S 0.00008 0.00002 -0.30549 -0.00019 0.14443 24 1PX -0.00001 0.00000 0.12059 0.00012 -0.11105 25 1PY -0.00003 -0.00001 0.01456 -0.00019 0.15969 26 1PZ -0.00001 0.00000 0.01478 -0.00007 0.06033 27 9 O 1S -0.00006 -0.00002 0.30551 0.00038 -0.14541 28 1PX 0.00002 0.00001 0.05303 0.00032 -0.20351 29 1PY 0.00000 0.00000 -0.10267 -0.00012 0.00033 30 1PZ 0.00000 0.00000 -0.04012 -0.00003 -0.01376 31 10 C 1S -0.01334 0.49566 0.00015 -0.03044 0.00068 32 1PX -0.17536 0.03390 0.00001 -0.26120 -0.00048 33 1PY 0.10720 -0.00711 0.00001 0.16798 0.00023 34 1PZ 0.03918 -0.02196 0.00000 0.04476 0.00021 35 11 C 1S 0.45027 0.21843 0.00004 0.38146 0.00038 36 1PX -0.00969 0.03543 0.00014 -0.07087 0.00026 37 1PY 0.07133 -0.12983 0.00003 -0.10192 -0.00042 38 1PZ -0.04944 0.08701 -0.00002 0.13408 0.00037 39 12 C 1S 0.41781 -0.27514 0.00022 -0.38134 -0.00065 40 1PX -0.07229 -0.10392 0.00003 -0.04361 0.00028 41 1PY -0.02659 -0.02265 0.00001 -0.12129 -0.00020 42 1PZ 0.07481 0.10235 0.00001 0.12941 0.00003 43 13 C 1S -0.07784 -0.48968 -0.00001 0.02984 0.00062 44 1PX -0.16421 -0.00084 -0.00011 0.24733 0.00033 45 1PY 0.13353 0.01455 0.00009 -0.18949 -0.00013 46 1PZ 0.01441 -0.01511 0.00003 -0.03862 -0.00014 47 14 C 1S -0.43213 -0.24588 -0.00022 0.30891 0.00001 48 1PX 0.01349 0.03929 -0.00002 0.04084 -0.00012 49 1PY 0.04193 -0.15722 0.00000 0.10466 0.00056 50 1PZ -0.04940 0.10780 0.00002 -0.13035 -0.00041 51 15 C 1S -0.39636 0.30034 -0.00002 -0.30845 -0.00085 52 1PX -0.04115 -0.13023 -0.00008 0.05628 -0.00035 53 1PY -0.03890 -0.03026 -0.00002 0.09407 0.00014 54 1PZ 0.06844 0.12829 0.00008 -0.13293 0.00015 55 16 H 1S 0.15817 -0.10305 0.00005 -0.18769 -0.00043 56 17 H 1S 0.16807 0.08080 -0.00021 0.18721 -0.00018 57 18 H 1S 0.17044 0.08171 -0.00001 0.18797 0.00015 58 19 H 1S 0.00401 0.18202 0.00005 -0.00308 0.00038 59 20 H 1S -0.01973 -0.18104 0.00000 0.00280 0.00032 60 21 H 1S -0.15668 -0.08577 -0.00010 0.16306 -0.00002 61 22 H 1S -0.14413 0.10554 -0.00001 -0.16269 -0.00051 62 23 H 1S 0.15610 -0.10212 0.00009 -0.18692 -0.00034 11 12 13 14 15 O O O O O Eigenvalues -- -0.84215 -0.83415 -0.69497 -0.65658 -0.65456 1 1 C 1S 0.35028 -0.00098 0.08582 0.00396 0.11531 2 1PX 0.02393 0.00041 0.22807 -0.01538 0.32303 3 1PY 0.10367 0.00016 -0.18744 -0.16751 -0.05555 4 1PZ 0.04573 0.00010 -0.06422 0.38935 -0.01780 5 2 O 1S -0.31374 0.00068 0.14798 0.00011 0.00034 6 1PX 0.12072 -0.00103 -0.15257 -0.04625 -0.29171 7 1PY 0.21245 -0.00009 -0.26582 -0.22052 0.15564 8 1PZ 0.09878 -0.00011 -0.12355 0.53082 0.02471 9 3 C 1S 0.35097 -0.00064 0.08607 -0.00391 -0.11543 10 1PX 0.07908 -0.00021 -0.29222 -0.01874 0.23163 11 1PY 0.07371 -0.00076 0.07681 -0.17333 -0.21314 12 1PZ 0.03690 -0.00034 0.01301 0.38650 -0.09049 13 4 C 1S -0.19360 -0.00002 0.05123 0.00588 0.17555 14 1PX -0.28944 0.00100 -0.07860 -0.01377 -0.02172 15 1PY -0.18749 0.00021 0.25544 -0.07306 0.14201 16 1PZ -0.10000 0.00016 0.10432 0.18339 0.05238 17 5 C 1S -0.19215 0.00097 0.05137 -0.00613 -0.17524 18 1PX -0.00781 0.00015 0.27129 -0.01648 -0.13582 19 1PY -0.33029 0.00062 0.07875 -0.08018 -0.05652 20 1PZ -0.14190 0.00028 0.05232 0.18028 -0.04067 21 6 H 1S -0.15965 0.00001 0.20517 0.00667 0.19319 22 7 H 1S -0.15905 0.00048 0.20569 -0.00637 -0.19307 23 8 O 1S -0.22414 0.00036 -0.26553 0.00813 0.21983 24 1PX 0.19181 -0.00033 0.36818 -0.03585 -0.37992 25 1PY 0.02702 -0.00036 0.03171 -0.13791 -0.16609 26 1PZ 0.02503 -0.00018 0.04021 0.30698 -0.11055 27 9 O 1S -0.22352 0.00073 -0.26530 -0.00738 -0.22023 28 1PX -0.07987 0.00053 -0.17338 -0.02260 -0.05563 29 1PY 0.16552 -0.00037 0.30606 -0.11900 0.39781 30 1PZ 0.06503 -0.00012 0.11862 0.31610 0.15266 31 10 C 1S 0.00093 0.39171 -0.00005 0.00000 0.00010 32 1PX -0.00030 -0.04679 0.00009 0.00000 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0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877482 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.877741 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872015 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871800 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.915123 Mulliken charges: 1 1 C 0.312223 2 O -0.251905 3 C 0.312252 4 C -0.152774 5 C -0.153760 6 H 0.190803 7 H 0.190105 8 O -0.223524 9 O -0.223419 10 C -0.154470 11 C -0.127143 12 C -0.127190 13 C -0.155094 14 C -0.137344 15 C -0.137340 16 H 0.084553 17 H 0.085117 18 H 0.083073 19 H 0.122518 20 H 0.122259 21 H 0.127985 22 H 0.128200 23 H 0.084877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312223 2 O -0.251905 3 C 0.312252 4 C 0.038029 5 C 0.036345 8 O -0.223524 9 O -0.223419 10 C -0.031952 11 C 0.041047 12 C 0.042239 13 C -0.032835 14 C -0.009358 15 C -0.009140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8005 Y= 3.8761 Z= 1.7627 Tot= 4.6231 N-N= 3.805748723525D+02 E-N=-6.650449960275D+02 KE=-4.538189581974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.562021 -1.310917 2 O -1.464962 -1.194757 3 O -1.421284 -1.320661 4 O -1.395200 -1.128217 5 O -1.282088 -1.087694 6 O -1.162389 -1.086385 7 O -1.161724 -1.074675 8 O -0.991674 -0.855105 9 O -0.882326 -0.821697 10 O -0.851565 -0.729749 11 O -0.842147 -0.725283 12 O -0.834150 -0.782583 13 O -0.694973 -0.597999 14 O -0.656580 -0.555683 15 O -0.654559 -0.563150 16 O -0.640855 -0.619798 17 O -0.613856 -0.499517 18 O -0.611432 -0.621106 19 O -0.578283 -0.582972 20 O -0.574834 -0.487388 21 O -0.569950 -0.482872 22 O -0.564832 -0.488499 23 O -0.553763 -0.466973 24 O -0.515598 -0.498773 25 O -0.493656 -0.480645 26 O -0.477570 -0.397574 27 O -0.461958 -0.488201 28 O -0.452633 -0.372329 29 O -0.443907 -0.371355 30 O -0.442477 -0.390560 31 O -0.433501 -0.418728 32 O -0.422802 -0.422375 33 O -0.422022 -0.416708 34 O -0.323532 -0.350020 35 V -0.060134 -0.275332 36 V 0.014412 -0.268404 37 V 0.033980 -0.208954 38 V 0.034539 -0.201377 39 V 0.043636 -0.220429 40 V 0.062219 -0.246105 41 V 0.080665 -0.221853 42 V 0.080729 -0.179463 43 V 0.118402 -0.170197 44 V 0.124792 -0.240009 45 V 0.132582 -0.203259 46 V 0.137654 -0.226644 47 V 0.138873 -0.225402 48 V 0.142219 -0.266383 49 V 0.154316 -0.280974 50 V 0.158631 -0.270714 51 V 0.160910 -0.185165 52 V 0.169873 -0.256356 53 V 0.173116 -0.258151 54 V 0.176140 -0.083558 55 V 0.176655 -0.229016 56 V 0.188615 -0.197246 57 V 0.190123 -0.187392 58 V 0.207245 -0.055465 59 V 0.209740 -0.065176 60 V 0.211577 -0.151768 61 V 0.212320 -0.140521 62 V 0.223747 -0.139726 Total kinetic energy from orbitals=-4.538189581974D+01 The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Feb 02 16:41:40 2016. Job cpu time: 0 days 0 hours 7 minutes 26.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1