Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- maleic_ts_endo_lh2313 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.76614 6.41882 -1.46397 C -4.36669 4.10101 -0.43138 C -5.49307 4.93701 -0.58217 C -5.2073 6.19262 -1.1055 H -3.49721 7.40094 -1.87902 H -4.63527 3.11856 -0.01672 H -6.5263 4.74024 -0.26094 H -5.97164 6.97753 -1.19951 C -4.01764 4.6103 -2.89519 H -3.0759 5.10785 -2.79291 C -4.37706 3.39566 -2.25577 H -3.7782 2.80748 -1.59221 C -5.16731 5.01608 -3.71278 C -5.79219 3.1096 -2.73806 O -6.39247 2.03158 -2.49086 O -5.12285 5.97961 -4.52099 O -6.35966 4.2032 -3.50027 C -2.46886 5.97667 -0.88086 H -1.71717 6.43906 -0.27583 H -2.10404 5.86649 -1.88069 C -2.92232 4.62424 -0.35263 H -2.30234 4.4644 0.50467 H -2.69261 3.89387 -1.10009 Add virtual bond connecting atoms H20 and H10 Dist= 2.90D+00. Add virtual bond connecting atoms H23 and H12 Dist= 3.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5022 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4108 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5382 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.39 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4189 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.4679 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.5337 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.5222 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.6127 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2584 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4586 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4488 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5211 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 117.3345 calculate D2E/DX2 analytically ! ! A2 A(4,1,18) 134.2242 calculate D2E/DX2 analytically ! ! A3 A(5,1,18) 101.5309 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 112.0059 calculate D2E/DX2 analytically ! ! A5 A(3,2,21) 123.6135 calculate D2E/DX2 analytically ! ! A6 A(6,2,21) 120.9255 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.2914 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 127.7963 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 117.6938 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 115.0303 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 122.6137 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.2815 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 125.3043 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 127.8795 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 106.812 calculate D2E/DX2 analytically ! ! A16 A(9,10,20) 147.6282 calculate D2E/DX2 analytically ! ! A17 A(9,11,12) 127.4626 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 104.6895 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 127.8435 calculate D2E/DX2 analytically ! ! A20 A(11,12,23) 101.2848 calculate D2E/DX2 analytically ! ! A21 A(9,13,16) 122.7995 calculate D2E/DX2 analytically ! ! A22 A(9,13,17) 113.892 calculate D2E/DX2 analytically ! ! A23 A(16,13,17) 123.3085 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 122.8352 calculate D2E/DX2 analytically ! ! A25 A(11,14,17) 112.891 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 124.2738 calculate D2E/DX2 analytically ! ! A27 A(13,17,14) 100.2025 calculate D2E/DX2 analytically ! ! A28 A(1,18,19) 134.8268 calculate D2E/DX2 analytically ! ! A29 A(1,18,20) 87.8058 calculate D2E/DX2 analytically ! ! A30 A(1,18,21) 98.0618 calculate D2E/DX2 analytically ! ! A31 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(19,18,21) 113.4089 calculate D2E/DX2 analytically ! ! A33 A(20,18,21) 109.5472 calculate D2E/DX2 analytically ! ! A34 A(10,20,18) 112.9956 calculate D2E/DX2 analytically ! ! A35 A(2,21,18) 124.3731 calculate D2E/DX2 analytically ! ! A36 A(2,21,22) 122.2942 calculate D2E/DX2 analytically ! ! A37 A(2,21,23) 86.195 calculate D2E/DX2 analytically ! ! A38 A(18,21,22) 103.7876 calculate D2E/DX2 analytically ! ! A39 A(18,21,23) 107.477 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(12,23,21) 121.9019 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.8417 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -2.9167 calculate D2E/DX2 analytically ! ! D3 D(18,1,4,3) -35.0467 calculate D2E/DX2 analytically ! ! D4 D(18,1,4,8) 141.8783 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,19) -102.7787 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,20) 141.611 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,21) 32.1756 calculate D2E/DX2 analytically ! ! D8 D(5,1,18,19) 45.7091 calculate D2E/DX2 analytically ! ! D9 D(5,1,18,20) -69.9012 calculate D2E/DX2 analytically ! ! D10 D(5,1,18,21) -179.3367 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -179.9181 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 5.6302 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,4) 20.974 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,7) -153.4777 calculate D2E/DX2 analytically ! ! D15 D(3,2,21,18) -21.7326 calculate D2E/DX2 analytically ! ! D16 D(3,2,21,22) 118.9735 calculate D2E/DX2 analytically ! ! D17 D(3,2,21,23) -130.3454 calculate D2E/DX2 analytically ! ! D18 D(6,2,21,18) -179.0627 calculate D2E/DX2 analytically ! ! D19 D(6,2,21,22) -38.3566 calculate D2E/DX2 analytically ! ! D20 D(6,2,21,23) 72.3245 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 2.1647 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -174.7716 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.2149 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.2785 calculate D2E/DX2 analytically ! ! D25 D(11,9,10,20) -66.7911 calculate D2E/DX2 analytically ! ! D26 D(13,9,10,20) 114.0534 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -0.0196 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) -179.3037 calculate D2E/DX2 analytically ! ! D29 D(13,9,11,12) 179.2841 calculate D2E/DX2 analytically ! ! D30 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,16) 7.1182 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,17) -172.8076 calculate D2E/DX2 analytically ! ! D33 D(11,9,13,16) -172.1618 calculate D2E/DX2 analytically ! ! D34 D(11,9,13,17) 7.9124 calculate D2E/DX2 analytically ! ! D35 D(9,10,20,18) 0.6527 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,23) 20.594 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,23) -160.2829 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 172.1586 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,17) -7.9062 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -7.1218 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,17) 172.8134 calculate D2E/DX2 analytically ! ! D42 D(11,12,23,21) 78.5282 calculate D2E/DX2 analytically ! ! D43 D(9,13,17,14) -12.0006 calculate D2E/DX2 analytically ! ! D44 D(16,13,17,14) 168.074 calculate D2E/DX2 analytically ! ! D45 D(11,14,17,13) 11.83 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,13) -168.236 calculate D2E/DX2 analytically ! ! D47 D(1,18,20,10) -47.37 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,10) 175.3453 calculate D2E/DX2 analytically ! ! D49 D(21,18,20,10) 50.4073 calculate D2E/DX2 analytically ! ! D50 D(1,18,21,2) -3.0368 calculate D2E/DX2 analytically ! ! D51 D(1,18,21,22) -149.5861 calculate D2E/DX2 analytically ! ! D52 D(1,18,21,23) 94.4951 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,2) 143.8069 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,22) -2.7424 calculate D2E/DX2 analytically ! ! D55 D(19,18,21,23) -118.6612 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,2) -93.5671 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,22) 119.8836 calculate D2E/DX2 analytically ! ! D58 D(20,18,21,23) 3.9647 calculate D2E/DX2 analytically ! ! D59 D(2,21,23,12) -6.4367 calculate D2E/DX2 analytically ! ! D60 D(18,21,23,12) -131.3455 calculate D2E/DX2 analytically ! ! D61 D(22,21,23,12) 116.5478 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 137 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 -3.766137 6.418821 -1.463973 2 6 0 -4.366687 4.101014 -0.431376 3 6 0 -5.493071 4.937011 -0.582173 4 6 0 -5.207303 6.192623 -1.105503 5 1 0 -3.497213 7.400941 -1.879019 6 1 0 -4.635273 3.118560 -0.016718 7 1 0 -6.526303 4.740240 -0.260943 8 1 0 -5.971638 6.977533 -1.199509 9 6 0 -4.017643 4.610297 -2.895191 10 1 0 -3.075902 5.107854 -2.792911 11 6 0 -4.377063 3.395657 -2.255772 12 1 0 -3.778204 2.807479 -1.592210 13 6 0 -5.167306 5.016075 -3.712781 14 6 0 -5.792191 3.109598 -2.738056 15 8 0 -6.392474 2.031580 -2.490856 16 8 0 -5.122854 5.979611 -4.520986 17 8 0 -6.359662 4.203200 -3.500269 18 6 0 -2.468862 5.976674 -0.880861 19 1 0 -1.717169 6.439060 -0.275835 20 1 0 -2.104036 5.866491 -1.880691 21 6 0 -2.922322 4.624244 -0.352634 22 1 0 -2.302338 4.464403 0.504671 23 1 0 -2.692612 3.893868 -1.100086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.607517 0.000000 3 C 2.440417 1.410805 0.000000 4 C 1.502206 2.352851 1.390000 0.000000 5 H 1.099610 3.706908 3.425815 2.232211 0.000000 6 H 3.706975 1.099680 2.088617 3.310972 4.806468 7 H 3.447235 2.258671 1.099761 2.135991 4.344293 8 H 2.290488 3.382344 2.184916 1.099604 2.600729 9 C 2.320000 2.539997 2.762912 2.668713 3.015153 10 H 1.990260 2.873447 3.280131 2.926933 2.504186 11 C 3.184289 1.956031 2.534202 3.136150 4.118055 12 H 3.613638 1.834960 2.914764 3.706535 4.610976 13 C 2.998018 3.499421 3.148505 2.860728 3.440854 14 C 4.084010 2.887168 2.841961 3.537282 4.941709 15 O 5.215364 3.553566 3.590756 4.542919 6.130817 16 O 3.373265 4.563532 4.091250 3.423160 3.412166 17 O 3.972638 3.660669 3.131253 3.319735 4.587768 18 C 1.489442 2.705896 3.211846 2.756113 2.020486 19 H 2.368619 3.537033 4.075222 3.595847 2.581466 20 H 1.800363 3.215123 3.746418 3.215205 2.072554 21 C 2.273237 1.538233 2.599859 2.871892 3.220310 22 H 3.136561 2.295598 3.403728 3.744092 3.966479 23 H 2.767718 1.814555 3.032978 3.407048 3.681532 6 7 8 9 10 6 H 0.000000 7 H 2.503095 0.000000 8 H 4.251651 2.488782 0.000000 9 C 3.300356 3.639989 3.506742 0.000000 10 H 3.754487 4.295494 3.797356 1.070000 0.000000 11 C 2.270862 3.225907 4.060566 1.418940 2.216565 12 H 1.820305 3.613846 4.728077 2.237240 2.688240 13 C 4.188616 3.719966 3.287979 1.467936 2.286603 14 C 2.957062 3.055160 4.166563 2.329337 3.372575 15 O 3.223451 3.511021 5.129048 3.528894 4.533690 16 O 5.358337 4.653351 3.570503 2.395771 2.817128 17 O 4.035478 3.287767 3.625049 2.452937 3.478769 18 C 3.689024 4.286711 3.656870 2.885002 2.186157 19 H 4.428115 5.100390 4.386757 3.936697 3.154987 20 H 4.175247 4.842362 4.081271 2.503822 1.533688 21 C 2.305239 3.607013 3.943792 2.768487 2.492472 22 H 2.743306 4.301643 4.762752 3.810855 3.447677 23 H 2.355572 4.014685 4.502320 2.343370 2.118096 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.317998 3.362190 0.000000 14 C 1.522174 2.336746 2.230522 0.000000 15 O 2.444964 2.871235 3.449834 1.258400 0.000000 16 O 3.516279 4.521972 1.258400 3.444390 4.617392 17 O 2.476206 3.500379 1.458644 1.448778 2.394979 18 C 3.491885 3.502026 4.027918 4.765901 5.792287 19 H 4.500833 4.378252 5.073553 5.809790 6.796373 20 H 3.378219 3.499087 3.669249 4.683804 5.785287 21 C 2.692143 2.360025 4.060059 4.027473 4.830720 22 H 3.614796 3.052947 5.128283 4.952761 5.623257 23 H 2.102666 1.612742 3.769568 3.592411 4.369364 16 17 18 19 20 16 O 0.000000 17 O 2.393156 0.000000 18 C 4.504908 5.014463 0.000000 19 H 5.461785 6.078552 1.070000 0.000000 20 H 4.012133 4.847672 1.070000 1.747303 0.000000 21 C 4.904540 4.679764 1.521090 2.179874 2.132540 22 H 5.958891 5.706982 2.057763 2.202472 2.774009 23 H 4.686039 4.393612 2.106230 2.847610 2.201592 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 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 1.804637 0.935331 0.364511 2 6 0 0.861779 -1.494559 0.288360 3 6 0 0.448653 -0.787122 1.436938 4 6 0 0.954146 0.504675 1.525470 5 1 0 2.226512 1.950282 0.396722 6 1 0 0.439738 -2.509498 0.255558 7 1 0 -0.141333 -1.164335 2.284936 8 1 0 0.785692 1.142209 2.405415 9 6 0 -0.070292 0.524634 -0.938704 10 1 0 0.850406 0.845096 -1.379747 11 6 0 -0.537383 -0.814586 -0.897405 12 1 0 -0.054253 -1.684766 -1.290179 13 6 0 -1.092430 1.351132 -0.285275 14 6 0 -1.881933 -0.732747 -0.188533 15 8 0 -2.664336 -1.713817 -0.094096 16 8 0 -1.052055 2.608879 -0.281602 17 8 0 -2.152237 0.581851 0.357109 18 6 0 2.771287 0.239344 -0.529709 19 1 0 3.838138 0.197317 -0.600145 20 1 0 2.383361 0.825111 -1.336734 21 6 0 2.111041 -1.130979 -0.532197 22 1 0 2.929839 -1.808325 -0.657394 23 1 0 1.473887 -1.179129 -1.390460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2861222 0.8204258 0.6347807 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 468.0183981559 Hartrees. Integral buffers will 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) = 0.151549333936 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0032 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=1.23D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.77D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.53D-04 Max=8.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.43D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.81D-05 Max=7.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.03D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.19D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.16D-07 Max=5.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=8.56D-08 Max=1.40D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=4.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.21D-09 Max=5.69D-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 -- -1.54950 -1.45135 -1.40891 -1.35050 -1.25156 Alpha occ. eigenvalues -- -1.21982 -1.15178 -0.95505 -0.90189 -0.88664 Alpha occ. eigenvalues -- -0.81920 -0.81547 -0.68823 -0.67211 -0.64866 Alpha occ. eigenvalues -- -0.62657 -0.62530 -0.62444 -0.58204 -0.56803 Alpha occ. eigenvalues -- -0.55566 -0.55052 -0.53133 -0.52684 -0.49950 Alpha occ. eigenvalues -- -0.49503 -0.47731 -0.45554 -0.44723 -0.43380 Alpha occ. eigenvalues -- -0.42523 -0.42198 -0.36712 -0.32632 Alpha virt. eigenvalues -- -0.05082 -0.02470 0.02247 0.04207 0.05092 Alpha virt. eigenvalues -- 0.06198 0.07427 0.08023 0.10669 0.10839 Alpha virt. eigenvalues -- 0.11323 0.12443 0.13155 0.13340 0.13483 Alpha virt. eigenvalues -- 0.13972 0.14056 0.14386 0.14889 0.15571 Alpha virt. eigenvalues -- 0.16023 0.16505 0.16951 0.17933 0.18022 Alpha virt. eigenvalues -- 0.18662 0.21637 0.22404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.098891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.090109 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.185691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136287 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891073 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863397 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836344 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.266081 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.804940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.181112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.798813 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.680804 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.689393 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.273907 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.282521 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.199269 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146219 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851833 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.913349 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.160783 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884660 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.926834 Mulliken charges: 1 1 C -0.098891 2 C -0.090109 3 C -0.185691 4 C -0.136287 5 H 0.108927 6 H 0.136603 7 H 0.162307 8 H 0.163656 9 C -0.266081 10 H 0.195060 11 C -0.181112 12 H 0.201187 13 C 0.319196 14 C 0.310607 15 O -0.273907 16 O -0.282521 17 O -0.199269 18 C -0.146219 19 H 0.148167 20 H 0.086651 21 C -0.160783 22 H 0.115340 23 H 0.073166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010036 2 C 0.046494 3 C -0.023383 4 C 0.027369 9 C -0.071021 11 C 0.020076 13 C 0.319196 14 C 0.310607 15 O -0.273907 16 O -0.282521 17 O -0.199269 18 C 0.088599 21 C 0.027724 APT charges: 1 1 C -0.098891 2 C -0.090109 3 C -0.185691 4 C -0.136287 5 H 0.108927 6 H 0.136603 7 H 0.162307 8 H 0.163656 9 C -0.266081 10 H 0.195060 11 C -0.181112 12 H 0.201187 13 C 0.319196 14 C 0.310607 15 O -0.273907 16 O -0.282521 17 O -0.199269 18 C -0.146219 19 H 0.148167 20 H 0.086651 21 C -0.160783 22 H 0.115340 23 H 0.073166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010036 2 C 0.046494 3 C -0.023383 4 C 0.027369 9 C -0.071021 11 C 0.020076 13 C 0.319196 14 C 0.310607 15 O -0.273907 16 O -0.282521 17 O -0.199269 18 C 0.088599 21 C 0.027724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9219 Y= -1.9879 Z= -0.7241 Tot= 6.2885 N-N= 4.680183981559D+02 E-N=-8.382188351026D+02 KE=-4.689388458474D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.987 23.739 112.296 -1.669 0.116 67.897 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 -0.104710182 0.071593670 0.043605491 2 6 -0.034666712 0.033549393 0.049678503 3 6 0.017854941 0.026975435 0.020240125 4 6 0.096645186 0.011758942 -0.004897379 5 1 -0.018030049 0.007566338 -0.018443552 6 1 0.009572888 -0.003708413 0.019881710 7 1 0.003541241 -0.011727135 -0.003552792 8 1 0.006850746 -0.002622430 -0.010831047 9 6 -0.020627231 -0.035527446 -0.000155307 10 1 0.009520752 -0.008441096 -0.038350874 11 6 -0.032764061 0.051637428 -0.036396260 12 1 0.010296966 -0.049936790 -0.027510891 13 6 -0.001166737 0.061419889 -0.048172553 14 6 -0.024384901 -0.056465710 0.022549607 15 8 0.018324763 0.074286140 -0.026118675 16 8 -0.029077628 -0.056566240 0.037648526 17 8 0.072849985 -0.019656621 0.015866408 18 6 -0.084423975 -0.054884440 -0.001751528 19 1 0.000369718 0.028238535 0.019936396 20 1 0.059502381 -0.007737293 -0.031404067 21 6 -0.014249909 -0.020038558 0.000084561 22 1 -0.001136860 -0.014139694 0.038794862 23 1 0.059908678 -0.025573902 -0.020701263 ------------------------------------------------------------------- Cartesian Forces: Max 0.104710182 RMS 0.037740702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112005727 RMS 0.032474789 Search for a saddle point. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.31977 -0.01910 -0.00305 0.00419 0.00892 Eigenvalues --- 0.00982 0.01288 0.01362 0.01562 0.01778 Eigenvalues --- 0.02039 0.02159 0.02564 0.02751 0.02806 Eigenvalues --- 0.03108 0.03454 0.04314 0.04613 0.04856 Eigenvalues --- 0.05052 0.06219 0.07165 0.08000 0.08827 Eigenvalues --- 0.09833 0.10431 0.10571 0.11060 0.11313 Eigenvalues --- 0.12003 0.14033 0.16121 0.16225 0.16829 Eigenvalues --- 0.19075 0.19372 0.21225 0.21975 0.24488 Eigenvalues --- 0.25763 0.27606 0.31377 0.33220 0.34945 Eigenvalues --- 0.35052 0.35929 0.36352 0.36821 0.37821 Eigenvalues --- 0.40146 0.40358 0.40927 0.41565 0.41956 Eigenvalues --- 0.46741 0.48917 0.49799 0.58643 0.68595 Eigenvalues --- 0.95504 0.97027 1.21347 Eigenvectors required to have negative eigenvalues: A16 A41 R1 R11 R4 1 0.34467 0.30743 -0.27652 -0.27375 -0.24958 R16 R7 A20 D42 R13 1 0.22070 0.21832 0.19717 0.19203 0.16256 RFO step: Lambda0=4.756743830D-02 Lambda=-1.82372392D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.06360880 RMS(Int)= 0.00343974 Iteration 2 RMS(Cart)= 0.00936955 RMS(Int)= 0.00171418 Iteration 3 RMS(Cart)= 0.00005386 RMS(Int)= 0.00171399 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00171399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83876 -0.09994 0.00000 -0.04432 -0.04427 2.79449 R2 2.07796 0.00931 0.00000 0.00347 0.00347 2.08143 R3 2.81464 0.03550 0.00000 0.01401 0.01324 2.82788 R4 2.66604 -0.00846 0.00000 0.01664 0.01714 2.68317 R5 2.07809 0.00847 0.00000 0.00441 0.00441 2.08250 R6 2.90684 -0.01791 0.00000 -0.01166 -0.01142 2.89542 R7 2.62672 0.00664 0.00000 -0.02045 -0.01986 2.60686 R8 2.07825 -0.00227 0.00000 -0.00056 -0.00056 2.07769 R9 2.07795 -0.00571 0.00000 -0.00122 -0.00122 2.07673 R10 2.02201 -0.00141 0.00000 -0.00348 -0.00148 2.02052 R11 2.68141 -0.00874 0.00000 0.02023 0.02029 2.70170 R12 2.77400 -0.00098 0.00000 0.00622 0.00672 2.78072 R13 2.89825 0.01602 0.00000 -0.02512 -0.02295 2.87530 R14 2.02201 0.04825 0.00000 0.01215 0.00972 2.03172 R15 2.87649 -0.02198 0.00000 -0.01656 -0.01682 2.85967 R16 3.04764 0.04657 0.00000 0.03669 0.03485 3.08249 R17 2.37803 -0.06852 0.00000 -0.02631 -0.02631 2.35172 R18 2.75644 -0.04361 0.00000 -0.03441 -0.03435 2.72209 R19 2.37803 -0.07751 0.00000 -0.02766 -0.02766 2.35037 R20 2.73779 -0.04196 0.00000 -0.03052 -0.03126 2.70654 R21 2.02201 0.02374 0.00000 0.01721 0.01721 2.03921 R22 2.02201 0.08366 0.00000 0.03643 0.03667 2.05868 R23 2.87444 0.03468 0.00000 0.00284 0.00256 2.87700 R24 2.02201 0.03254 0.00000 0.02253 0.02253 2.04454 R25 2.02201 0.11201 0.00000 0.03789 0.03795 2.05996 A1 2.04787 -0.00994 0.00000 -0.00660 -0.00630 2.04157 A2 2.34265 -0.03347 0.00000 -0.04979 -0.05141 2.29125 A3 1.77205 0.04063 0.00000 0.04246 0.04329 1.81534 A4 1.95487 0.01937 0.00000 0.02037 0.02045 1.97532 A5 2.15746 -0.01298 0.00000 -0.01941 -0.02002 2.13745 A6 2.11055 -0.01049 0.00000 -0.01000 -0.00994 2.10060 A7 1.99476 0.01840 0.00000 0.01289 0.01320 2.00796 A8 2.23047 -0.01982 0.00000 -0.02585 -0.02614 2.20433 A9 2.05414 0.00217 0.00000 0.01431 0.01413 2.06828 A10 2.00766 0.01844 0.00000 0.01279 0.01269 2.02035 A11 2.14001 -0.01624 0.00000 -0.01556 -0.01560 2.12442 A12 2.13422 -0.00197 0.00000 0.00385 0.00375 2.13797 A13 2.18697 -0.02190 0.00000 0.03443 0.03772 2.22469 A14 2.23192 0.01504 0.00000 -0.03162 -0.03515 2.19677 A15 1.86422 0.00681 0.00000 -0.00355 -0.00519 1.85903 A16 2.57660 0.01191 0.00000 -0.19239 -0.18914 2.38746 A17 2.22464 0.00803 0.00000 0.03181 0.03139 2.25603 A18 1.82718 -0.00215 0.00000 0.00000 0.00088 1.82806 A19 2.23129 -0.00594 0.00000 -0.03186 -0.03233 2.19896 A20 1.76775 0.02095 0.00000 -0.00043 -0.00074 1.76701 A21 2.14326 0.04635 0.00000 0.04460 0.04412 2.18737 A22 1.98779 -0.02682 0.00000 -0.01817 -0.01726 1.97053 A23 2.15214 -0.01952 0.00000 -0.02642 -0.02689 2.12525 A24 2.14388 0.03374 0.00000 0.04126 0.04130 2.18518 A25 1.97032 -0.01285 0.00000 -0.01095 -0.01104 1.95928 A26 2.16899 -0.02090 0.00000 -0.03031 -0.03027 2.13871 A27 1.74886 0.03562 0.00000 0.03263 0.03259 1.78145 A28 2.35317 -0.04902 0.00000 -0.04142 -0.04078 2.31239 A29 1.53250 0.04696 0.00000 0.05271 0.05146 1.58397 A30 1.71150 0.03250 0.00000 0.03576 0.03756 1.74906 A31 1.91063 -0.02517 0.00000 -0.01781 -0.01654 1.89409 A32 1.97936 0.00307 0.00000 -0.00024 -0.00268 1.97668 A33 1.91196 0.00329 0.00000 -0.02561 -0.02526 1.88670 A34 1.97215 0.09601 0.00000 0.06808 0.06734 2.03948 A35 2.17072 -0.02892 0.00000 -0.02693 -0.02822 2.14250 A36 2.13444 -0.03627 0.00000 -0.03289 -0.03204 2.10240 A37 1.50439 0.08667 0.00000 0.05541 0.05721 1.56159 A38 1.81144 0.04320 0.00000 0.03622 0.03533 1.84677 A39 1.87583 -0.05270 0.00000 -0.01332 -0.01137 1.86445 A40 1.91063 -0.01390 0.00000 -0.01506 -0.01691 1.89372 A41 2.12759 0.10419 0.00000 -0.05311 -0.04759 2.08000 D1 -3.13883 -0.00217 0.00000 -0.02700 -0.02627 3.11809 D2 -0.05091 0.00261 0.00000 -0.00433 -0.00396 -0.05487 D3 -0.61168 0.00608 0.00000 -0.04294 -0.04141 -0.65309 D4 2.47624 0.01086 0.00000 -0.02028 -0.01910 2.45714 D5 -1.79383 0.00661 0.00000 0.03272 0.03350 -1.76033 D6 2.47158 0.01410 0.00000 0.01984 0.02162 2.49319 D7 0.56157 0.00406 0.00000 0.03817 0.03713 0.59870 D8 0.79777 0.00554 0.00000 0.01147 0.01205 0.80982 D9 -1.22001 0.01304 0.00000 -0.00142 0.00017 -1.21984 D10 -3.13002 0.00299 0.00000 0.01691 0.01568 -3.11433 D11 -3.14016 0.00085 0.00000 0.00810 0.00777 -3.13239 D12 0.09827 -0.00907 0.00000 -0.00998 -0.00961 0.08866 D13 0.36607 0.01424 0.00000 0.03553 0.03558 0.40165 D14 -2.67869 0.00432 0.00000 0.01745 0.01820 -2.66049 D15 -0.37931 0.00470 0.00000 -0.03345 -0.03271 -0.41202 D16 2.07648 -0.02056 0.00000 -0.06415 -0.06321 2.01327 D17 -2.27496 0.01313 0.00000 -0.05162 -0.05295 -2.32790 D18 -3.12523 0.01346 0.00000 -0.00938 -0.00873 -3.13397 D19 -0.66945 -0.01180 0.00000 -0.04008 -0.03923 -0.70868 D20 1.26230 0.02189 0.00000 -0.02754 -0.02897 1.23333 D21 0.03778 -0.00119 0.00000 0.01172 0.01250 0.05028 D22 -3.05034 -0.00547 0.00000 -0.01020 -0.00933 -3.05968 D23 3.09298 0.00622 0.00000 0.02546 0.02604 3.11902 D24 0.00486 0.00194 0.00000 0.00354 0.00420 0.00906 D25 -1.16572 0.01734 0.00000 0.01515 0.01181 -1.15392 D26 1.99061 0.02190 0.00000 0.08981 0.08666 2.07727 D27 -0.00034 0.00386 0.00000 0.05567 0.05561 0.05526 D28 -3.12944 0.00959 0.00000 0.05903 0.06032 -3.06912 D29 3.12910 0.00021 0.00000 -0.00617 -0.00794 3.12115 D30 0.00000 0.00595 0.00000 -0.00282 -0.00323 -0.00323 D31 0.12424 -0.00498 0.00000 -0.05248 -0.05115 0.07308 D32 -3.01606 -0.01353 0.00000 -0.06270 -0.06061 -3.07668 D33 -3.00479 -0.00087 0.00000 0.01085 0.01042 -2.99437 D34 0.13810 -0.00942 0.00000 0.00062 0.00096 0.13906 D35 0.01139 0.00073 0.00000 -0.14243 -0.13957 -0.12817 D36 0.35943 0.03477 0.00000 0.05571 0.05598 0.41541 D37 -2.79746 0.02781 0.00000 0.05199 0.05071 -2.74675 D38 3.00473 -0.00134 0.00000 -0.00070 -0.00110 3.00363 D39 -0.13799 -0.00200 0.00000 0.00410 0.00449 -0.13350 D40 -0.12430 0.00429 0.00000 0.00206 0.00281 -0.12149 D41 3.01616 0.00363 0.00000 0.00685 0.00840 3.02456 D42 1.37058 0.04893 0.00000 -0.09657 -0.09002 1.28055 D43 -0.20945 0.00428 0.00000 -0.00188 -0.00215 -0.21160 D44 2.93344 -0.00437 0.00000 -0.01222 -0.01128 2.92216 D45 0.20647 0.00196 0.00000 0.00120 0.00101 0.20748 D46 -2.93627 0.00133 0.00000 0.00613 0.00648 -2.92979 D47 -0.82676 -0.05766 0.00000 0.07786 0.08370 -0.74307 D48 3.06035 -0.01758 0.00000 0.10436 0.10970 -3.11313 D49 0.87977 -0.00656 0.00000 0.13418 0.14000 1.01978 D50 -0.05300 -0.00905 0.00000 -0.00419 -0.00429 -0.05729 D51 -2.61077 0.03349 0.00000 0.04020 0.04078 -2.56999 D52 1.64925 0.05139 0.00000 0.04591 0.04842 1.69767 D53 2.50990 -0.04341 0.00000 -0.02747 -0.02714 2.48276 D54 -0.04786 -0.00087 0.00000 0.01692 0.01793 -0.02994 D55 -2.07103 0.01703 0.00000 0.02264 0.02557 -2.04546 D56 -1.63305 -0.07140 0.00000 -0.06968 -0.06806 -1.70112 D57 2.09236 -0.02887 0.00000 -0.02529 -0.02299 2.06937 D58 0.06920 -0.01097 0.00000 -0.01957 -0.01535 0.05384 D59 -0.11234 0.02902 0.00000 0.08352 0.08269 -0.02965 D60 -2.29241 0.03766 0.00000 0.09514 0.09455 -2.19786 D61 2.03414 0.02087 0.00000 0.06698 0.06736 2.10151 Item Value Threshold Converged? Maximum Force 0.112006 0.000450 NO RMS Force 0.032475 0.000300 NO Maximum Displacement 0.242154 0.001800 NO RMS Displacement 0.062150 0.001200 NO Predicted change in Energy=-5.824154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823703 6.389233 -1.512064 2 6 0 -4.377278 4.073793 -0.407470 3 6 0 -5.498396 4.934762 -0.541137 4 6 0 -5.223457 6.171048 -1.087944 5 1 0 -3.586937 7.361441 -1.972427 6 1 0 -4.633069 3.092329 0.023500 7 1 0 -6.520469 4.731702 -0.190479 8 1 0 -5.983887 6.959362 -1.177493 9 6 0 -3.954241 4.632270 -2.928591 10 1 0 -2.995760 5.106061 -2.921053 11 6 0 -4.330044 3.419501 -2.271365 12 1 0 -3.749736 2.789991 -1.621066 13 6 0 -5.121515 5.060609 -3.715540 14 6 0 -5.757736 3.171641 -2.707540 15 8 0 -6.411694 2.140972 -2.468794 16 8 0 -5.131096 5.993533 -4.539124 17 8 0 -6.296916 4.271442 -3.449852 18 6 0 -2.528296 5.951034 -0.904393 19 1 0 -1.797393 6.463435 -0.298016 20 1 0 -2.103159 5.786685 -1.893866 21 6 0 -2.940037 4.599963 -0.336142 22 1 0 -2.350687 4.465558 0.561164 23 1 0 -2.638757 3.846470 -1.063987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624468 0.000000 3 C 2.421318 1.419874 0.000000 4 C 1.478780 2.361683 1.379490 0.000000 5 H 1.101445 3.725904 3.404561 2.208516 0.000000 6 H 3.725936 1.102014 2.112384 3.326015 4.827363 7 H 3.430239 2.252376 1.099467 2.135276 4.323942 8 H 2.259066 3.391259 2.177074 1.098959 2.557139 9 C 2.260643 2.616660 2.859345 2.714172 2.915053 10 H 2.077804 3.048322 3.457822 3.075243 2.517165 11 C 3.106803 1.975964 2.579681 3.125649 4.022494 12 H 3.601651 1.874772 2.970539 3.726610 4.587822 13 C 2.881816 3.531434 3.199173 2.854422 3.269128 14 C 3.939866 2.830170 2.805201 3.450361 4.775687 15 O 5.065644 3.481911 3.515002 4.422689 5.956420 16 O 3.320986 4.617814 4.152084 3.456976 3.292952 17 O 3.789042 3.602799 3.088405 3.215498 4.367478 18 C 1.496450 2.681362 3.160105 2.710349 2.061715 19 H 2.363335 3.518264 4.011655 3.528086 2.610083 20 H 1.862555 3.211696 3.752771 3.245536 2.165092 21 C 2.316278 1.532190 2.588304 2.871850 3.274397 22 H 3.188820 2.280088 3.367981 3.725730 4.041477 23 H 2.840865 1.872203 3.104076 3.476336 3.752243 6 7 8 9 10 6 H 0.000000 7 H 2.509105 0.000000 8 H 4.268610 2.494912 0.000000 9 C 3.398097 3.754020 3.549812 0.000000 10 H 3.925084 4.474344 3.924746 1.069214 0.000000 11 C 2.337791 3.293921 4.057384 1.429679 2.246529 12 H 1.891106 3.673388 4.750983 2.268355 2.760910 13 C 4.253601 3.806745 3.284909 1.471493 2.269825 14 C 2.954614 3.057965 4.091334 2.331286 3.378768 15 O 3.206262 3.451729 5.006732 3.529456 4.545866 16 O 5.429783 4.736379 3.600089 2.414920 2.822307 17 O 4.027761 3.299291 3.533626 2.426940 3.445845 18 C 3.669230 4.234843 3.610045 2.805323 2.235939 19 H 4.416875 5.031691 4.306525 3.863299 3.187299 20 H 4.163687 4.850479 4.116845 2.414505 1.521546 21 C 2.295356 3.585815 3.942038 2.783963 2.634580 22 H 2.717372 4.245336 4.737312 3.844161 3.598917 23 H 2.393457 4.076069 4.570872 2.413447 2.272161 11 12 13 14 15 11 C 0.000000 12 H 1.075141 0.000000 13 C 2.324931 3.379986 0.000000 14 C 1.513270 2.314767 2.233617 0.000000 15 O 2.450895 2.868082 3.426839 1.243761 0.000000 16 O 3.522791 4.548175 1.244479 3.422054 4.557239 17 O 2.446062 3.468037 1.440466 1.432237 2.348308 18 C 3.394638 3.463773 3.926855 4.626624 5.660805 19 H 4.424247 4.365352 4.969625 5.685599 6.684890 20 H 3.271862 3.430133 3.599466 4.566887 5.673205 21 C 2.659079 2.362761 4.048627 3.950071 4.758913 22 H 3.610445 3.086582 5.130475 4.895573 5.574597 23 H 2.121441 1.631183 3.830007 3.589525 4.372329 16 17 18 19 20 16 O 0.000000 17 O 2.347605 0.000000 18 C 4.470754 4.847978 0.000000 19 H 5.414922 5.914779 1.079105 0.000000 20 H 4.025988 4.722780 1.089407 1.760176 0.000000 21 C 4.940429 4.590398 1.522443 2.186234 2.129596 22 H 6.006523 5.630156 2.094288 2.244068 2.798897 23 H 4.785207 4.388061 2.113495 2.853614 2.177155 21 22 23 21 C 0.000000 22 H 1.081922 0.000000 23 H 1.090083 1.762774 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 1.667002 1.000736 0.399535 2 6 0 0.910055 -1.507782 0.250543 3 6 0 0.486753 -0.844082 1.432219 4 6 0 0.903172 0.466009 1.547325 5 1 0 1.989734 2.052076 0.460443 6 1 0 0.552955 -2.548328 0.185893 7 1 0 -0.066341 -1.294275 2.269023 8 1 0 0.709994 1.070260 2.444696 9 6 0 -0.071354 0.580629 -0.983266 10 1 0 0.778681 0.999083 -1.478803 11 6 0 -0.476943 -0.790116 -0.960087 12 1 0 0.007226 -1.650244 -1.386337 13 6 0 -1.114757 1.337631 -0.273653 14 6 0 -1.789307 -0.790639 -0.206636 15 8 0 -2.545704 -1.770415 -0.084800 16 8 0 -1.189815 2.578482 -0.215498 17 8 0 -2.087069 0.488278 0.365214 18 6 0 2.682360 0.361276 -0.494613 19 1 0 3.760244 0.404879 -0.521683 20 1 0 2.292222 0.907775 -1.352483 21 6 0 2.136615 -1.058891 -0.550489 22 1 0 3.001051 -1.703702 -0.637239 23 1 0 1.553369 -1.136909 -1.468104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678643 0.8502997 0.6533936 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 469.7051943181 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.013365 0.000832 -0.020032 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) = 0.942047638497E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.073818741 0.055176316 0.036916220 2 6 -0.029425752 0.031386270 0.031072402 3 6 0.017835167 0.014650956 0.019506871 4 6 0.076355460 0.012840430 -0.007038800 5 1 -0.013760657 0.003139024 -0.016127234 6 1 0.008731026 -0.001400924 0.013924908 7 1 0.002589363 -0.010398912 -0.003262213 8 1 0.003773955 -0.002384900 -0.009602206 9 6 -0.023007624 -0.024699890 0.012769115 10 1 0.011541595 -0.010859381 -0.034651094 11 6 -0.027535054 0.052334415 -0.018062056 12 1 0.009323417 -0.042609485 -0.029495563 13 6 0.000418684 0.041208938 -0.035676087 14 6 -0.014168738 -0.039565778 0.015976385 15 8 0.010716268 0.048479192 -0.017477582 16 8 -0.021304698 -0.036019095 0.026047068 17 8 0.051280658 -0.016116362 0.007001440 18 6 -0.071719082 -0.051348543 -0.010669335 19 1 -0.004388146 0.024494034 0.015155470 20 1 0.049840401 -0.002967676 -0.014217623 21 6 -0.009261620 -0.021246293 -0.003225238 22 1 -0.004353279 -0.008922334 0.029506089 23 1 0.050337396 -0.015170005 -0.008370935 ------------------------------------------------------------------- Cartesian Forces: Max 0.076355460 RMS 0.029209394 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 0.076515170 RMS 0.022733895 Search for a saddle point. Step number 2 out of a maximum of 137 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 --- -0.31258 -0.01177 -0.00505 0.00430 0.00887 Eigenvalues --- 0.00986 0.01284 0.01366 0.01575 0.01768 Eigenvalues --- 0.02052 0.02159 0.02578 0.02749 0.02804 Eigenvalues --- 0.03098 0.03447 0.04322 0.04614 0.04849 Eigenvalues --- 0.05074 0.06213 0.07157 0.07970 0.08823 Eigenvalues --- 0.09846 0.10420 0.10572 0.11053 0.11313 Eigenvalues --- 0.11993 0.14108 0.16035 0.16230 0.16819 Eigenvalues --- 0.19083 0.19349 0.21112 0.22017 0.24473 Eigenvalues --- 0.25768 0.27594 0.31453 0.33202 0.34937 Eigenvalues --- 0.35052 0.35925 0.36350 0.36820 0.37795 Eigenvalues --- 0.40160 0.40365 0.40923 0.41564 0.41962 Eigenvalues --- 0.46686 0.48898 0.49777 0.58658 0.68582 Eigenvalues --- 0.95530 0.97106 1.21276 Eigenvectors required to have negative eigenvalues: A16 A41 R1 R11 R4 1 -0.32418 -0.30498 0.28036 0.27721 0.25064 R16 R7 A20 D42 R13 1 -0.22606 -0.21892 -0.19654 -0.17644 -0.16032 RFO step: Lambda0=2.545544178D-02 Lambda=-1.24464081D-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)= 0.05718353 RMS(Int)= 0.00329438 Iteration 2 RMS(Cart)= 0.00971294 RMS(Int)= 0.00175081 Iteration 3 RMS(Cart)= 0.00003864 RMS(Int)= 0.00175064 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00175064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79449 -0.07652 0.00000 -0.04239 -0.04226 2.75223 R2 2.08143 0.00655 0.00000 0.00266 0.00266 2.08409 R3 2.82788 0.02063 0.00000 0.00495 0.00423 2.83211 R4 2.68317 -0.01249 0.00000 0.00629 0.00661 2.68978 R5 2.08250 0.00467 0.00000 0.00199 0.00199 2.08449 R6 2.89542 -0.01734 0.00000 -0.01994 -0.01965 2.87577 R7 2.60686 0.00920 0.00000 -0.01041 -0.00997 2.59689 R8 2.07769 -0.00153 0.00000 -0.00037 -0.00037 2.07732 R9 2.07673 -0.00354 0.00000 -0.00037 -0.00037 2.07636 R10 2.02052 0.00405 0.00000 0.00974 0.01182 2.03235 R11 2.70170 -0.01178 0.00000 0.01117 0.01177 2.71347 R12 2.78072 0.00124 0.00000 0.00919 0.00979 2.79051 R13 2.87530 0.01679 0.00000 0.02045 0.02286 2.89816 R14 2.03172 0.03399 0.00000 0.01065 0.00855 2.04028 R15 2.85967 -0.01546 0.00000 -0.01614 -0.01644 2.84322 R16 3.08249 0.03546 0.00000 0.04707 0.04484 3.12733 R17 2.35172 -0.04408 0.00000 -0.01922 -0.01922 2.33250 R18 2.72209 -0.02992 0.00000 -0.02691 -0.02687 2.69522 R19 2.35037 -0.04916 0.00000 -0.01913 -0.01913 2.33123 R20 2.70654 -0.02886 0.00000 -0.02232 -0.02325 2.68329 R21 2.03921 0.01717 0.00000 0.01616 0.01616 2.05537 R22 2.05868 0.05822 0.00000 0.02992 0.03013 2.08881 R23 2.87700 0.02261 0.00000 -0.00171 -0.00216 2.87484 R24 2.04454 0.02321 0.00000 0.01977 0.01977 2.06431 R25 2.05996 0.07477 0.00000 0.03200 0.03185 2.09181 A1 2.04157 -0.00635 0.00000 -0.00424 -0.00401 2.03756 A2 2.29125 -0.02756 0.00000 -0.05695 -0.05828 2.23297 A3 1.81534 0.03217 0.00000 0.04678 0.04754 1.86288 A4 1.97532 0.01472 0.00000 0.02162 0.02181 1.99713 A5 2.13745 -0.00870 0.00000 -0.01538 -0.01587 2.12157 A6 2.10060 -0.00954 0.00000 -0.01307 -0.01303 2.08757 A7 2.00796 0.01367 0.00000 0.01216 0.01222 2.02018 A8 2.20433 -0.01615 0.00000 -0.02649 -0.02668 2.17765 A9 2.06828 0.00301 0.00000 0.01579 0.01570 2.08397 A10 2.02035 0.01317 0.00000 0.01011 0.01002 2.03037 A11 2.12442 -0.01160 0.00000 -0.01173 -0.01182 2.11260 A12 2.13797 -0.00143 0.00000 0.00233 0.00223 2.14020 A13 2.22469 -0.01382 0.00000 0.03922 0.04096 2.26565 A14 2.19677 0.00858 0.00000 -0.04160 -0.04511 2.15166 A15 1.85903 0.00486 0.00000 -0.00394 -0.00586 1.85317 A16 2.38746 0.00125 0.00000 -0.19489 -0.19077 2.19668 A17 2.25603 0.00380 0.00000 0.02366 0.02313 2.27916 A18 1.82806 0.00057 0.00000 0.00455 0.00559 1.83365 A19 2.19896 -0.00448 0.00000 -0.02846 -0.02916 2.16981 A20 1.76701 0.01277 0.00000 0.00484 0.00404 1.77106 A21 2.18737 0.03604 0.00000 0.04344 0.04290 2.23027 A22 1.97053 -0.02028 0.00000 -0.01738 -0.01634 1.95419 A23 2.12525 -0.01580 0.00000 -0.02613 -0.02664 2.09861 A24 2.18518 0.02743 0.00000 0.04306 0.04311 2.22829 A25 1.95928 -0.01077 0.00000 -0.01210 -0.01224 1.94704 A26 2.13871 -0.01666 0.00000 -0.03099 -0.03095 2.10776 A27 1.78145 0.02612 0.00000 0.02889 0.02889 1.81034 A28 2.31239 -0.03762 0.00000 -0.04935 -0.04888 2.26351 A29 1.58397 0.03267 0.00000 0.04982 0.04855 1.63252 A30 1.74906 0.02744 0.00000 0.04374 0.04539 1.79444 A31 1.89409 -0.01582 0.00000 -0.01149 -0.00994 1.88415 A32 1.97668 0.00072 0.00000 -0.00193 -0.00388 1.97280 A33 1.88670 0.00061 0.00000 -0.02731 -0.02750 1.85920 A34 2.03948 0.06353 0.00000 0.05640 0.05375 2.09323 A35 2.14250 -0.02330 0.00000 -0.03224 -0.03354 2.10896 A36 2.10240 -0.02656 0.00000 -0.03398 -0.03324 2.06916 A37 1.56159 0.06208 0.00000 0.06085 0.06286 1.62445 A38 1.84677 0.03185 0.00000 0.03978 0.03905 1.88582 A39 1.86445 -0.03505 0.00000 -0.01786 -0.01628 1.84817 A40 1.89372 -0.00860 0.00000 -0.01259 -0.01423 1.87949 A41 2.08000 0.06495 0.00000 -0.04662 -0.04060 2.03940 D1 3.11809 -0.00268 0.00000 -0.02654 -0.02588 3.09221 D2 -0.05487 0.00201 0.00000 -0.00132 -0.00096 -0.05583 D3 -0.65309 0.00553 0.00000 -0.03856 -0.03699 -0.69008 D4 2.45714 0.01023 0.00000 -0.01335 -0.01207 2.44507 D5 -1.76033 0.00529 0.00000 0.03626 0.03713 -1.72319 D6 2.49319 0.01196 0.00000 0.02457 0.02628 2.51948 D7 0.59870 0.00294 0.00000 0.03945 0.03868 0.63738 D8 0.80982 0.00530 0.00000 0.01675 0.01730 0.82713 D9 -1.21984 0.01197 0.00000 0.00506 0.00645 -1.21339 D10 -3.11433 0.00295 0.00000 0.01995 0.01885 -3.09548 D11 -3.13239 0.00088 0.00000 0.01695 0.01675 -3.11564 D12 0.08866 -0.00742 0.00000 -0.00613 -0.00562 0.08304 D13 0.40165 0.01201 0.00000 0.03752 0.03766 0.43930 D14 -2.66049 0.00371 0.00000 0.01445 0.01529 -2.64520 D15 -0.41202 0.00298 0.00000 -0.02970 -0.02925 -0.44127 D16 2.01327 -0.01469 0.00000 -0.05822 -0.05710 1.95617 D17 -2.32790 0.00829 0.00000 -0.04235 -0.04326 -2.37116 D18 -3.13397 0.00968 0.00000 -0.01507 -0.01473 3.13449 D19 -0.70868 -0.00799 0.00000 -0.04359 -0.04258 -0.75126 D20 1.23333 0.01499 0.00000 -0.02772 -0.02874 1.20460 D21 0.05028 -0.00037 0.00000 0.01165 0.01241 0.06269 D22 -3.05968 -0.00491 0.00000 -0.01351 -0.01267 -3.07234 D23 3.11902 0.00625 0.00000 0.03075 0.03144 -3.13273 D24 0.00906 0.00171 0.00000 0.00560 0.00636 0.01542 D25 -1.15392 0.00843 0.00000 0.00463 0.00062 -1.15330 D26 2.07727 0.01449 0.00000 0.10992 0.10610 2.18337 D27 0.05526 0.00120 0.00000 0.06807 0.06843 0.12370 D28 -3.06912 0.00836 0.00000 0.08485 0.08707 -2.98204 D29 3.12115 -0.00356 0.00000 -0.02303 -0.02541 3.09575 D30 -0.00323 0.00360 0.00000 -0.00624 -0.00676 -0.00999 D31 0.07308 -0.00572 0.00000 -0.07152 -0.06926 0.00382 D32 -3.07668 -0.01215 0.00000 -0.08100 -0.07748 3.12903 D33 -2.99437 0.00018 0.00000 0.01322 0.01226 -2.98211 D34 0.13906 -0.00625 0.00000 0.00375 0.00404 0.14310 D35 -0.12817 -0.00412 0.00000 -0.15334 -0.15011 -0.27828 D36 0.41541 0.02516 0.00000 0.05732 0.05707 0.47248 D37 -2.74675 0.01667 0.00000 0.03770 0.03572 -2.71103 D38 3.00363 -0.00135 0.00000 -0.00222 -0.00271 3.00092 D39 -0.13350 -0.00069 0.00000 0.00713 0.00770 -0.12580 D40 -0.12149 0.00539 0.00000 0.01318 0.01379 -0.10770 D41 3.02456 0.00606 0.00000 0.02254 0.02420 3.04876 D42 1.28055 0.02679 0.00000 -0.08324 -0.07717 1.20338 D43 -0.21160 0.00295 0.00000 -0.00273 -0.00287 -0.21447 D44 2.92216 -0.00295 0.00000 -0.01145 -0.01002 2.91214 D45 0.20748 0.00099 0.00000 -0.00057 -0.00096 0.20652 D46 -2.92979 0.00150 0.00000 0.00828 0.00841 -2.92138 D47 -0.74307 -0.03643 0.00000 0.10097 0.10611 -0.63695 D48 -3.11313 -0.00486 0.00000 0.13558 0.14026 -2.97287 D49 1.01978 0.00352 0.00000 0.16172 0.16687 1.18664 D50 -0.05729 -0.00695 0.00000 -0.01056 -0.01062 -0.06791 D51 -2.56999 0.02573 0.00000 0.03600 0.03659 -2.53340 D52 1.69767 0.03663 0.00000 0.03985 0.04233 1.74000 D53 2.48276 -0.03244 0.00000 -0.03882 -0.03849 2.44427 D54 -0.02994 0.00024 0.00000 0.00774 0.00872 -0.02122 D55 -2.04546 0.01114 0.00000 0.01159 0.01446 -2.03100 D56 -1.70112 -0.05145 0.00000 -0.07329 -0.07145 -1.77257 D57 2.06937 -0.01876 0.00000 -0.02672 -0.02424 2.04512 D58 0.05384 -0.00787 0.00000 -0.02288 -0.01850 0.03534 D59 -0.02965 0.01931 0.00000 0.07331 0.07293 0.04328 D60 -2.19786 0.02857 0.00000 0.08917 0.08919 -2.10867 D61 2.10151 0.01326 0.00000 0.05803 0.05890 2.16041 Item Value Threshold Converged? Maximum Force 0.076515 0.000450 NO RMS Force 0.022734 0.000300 NO Maximum Displacement 0.236790 0.001800 NO RMS Displacement 0.057351 0.001200 NO Predicted change in Energy=-4.707081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873556 6.363156 -1.555025 2 6 0 -4.389260 4.060627 -0.371170 3 6 0 -5.496023 4.948819 -0.481525 4 6 0 -5.228606 6.167031 -1.058508 5 1 0 -3.664518 7.319799 -2.062391 6 1 0 -4.633581 3.080134 0.071204 7 1 0 -6.505276 4.743589 -0.097221 8 1 0 -5.983198 6.961312 -1.142109 9 6 0 -3.905348 4.657187 -2.954763 10 1 0 -2.936353 5.114678 -3.046357 11 6 0 -4.289706 3.442673 -2.292153 12 1 0 -3.721247 2.777254 -1.659893 13 6 0 -5.084235 5.094184 -3.729247 14 6 0 -5.719486 3.210855 -2.699238 15 8 0 -6.414184 2.215506 -2.478932 16 8 0 -5.146961 6.001434 -4.563798 17 8 0 -6.238583 4.311408 -3.431043 18 6 0 -2.588179 5.918662 -0.925502 19 1 0 -1.880771 6.480375 -0.319661 20 1 0 -2.107796 5.701867 -1.897116 21 6 0 -2.957963 4.574653 -0.316199 22 1 0 -2.396934 4.458851 0.613930 23 1 0 -2.592495 3.808781 -1.026965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639906 0.000000 3 C 2.405234 1.423372 0.000000 4 C 1.456418 2.369362 1.374214 0.000000 5 H 1.102853 3.742684 3.387491 2.187013 0.000000 6 H 3.741723 1.103066 2.131033 3.340545 4.844179 7 H 3.416744 2.240315 1.099273 2.140128 4.309137 8 H 2.231340 3.398376 2.173439 1.098763 2.520260 9 C 2.206945 2.695368 2.955030 2.761598 2.818480 10 H 2.158962 3.221582 3.627366 3.211451 2.522096 11 C 3.040684 2.020385 2.646139 3.134572 3.933923 12 H 3.590666 1.937548 3.042051 3.758242 4.560694 13 C 2.793434 3.581607 3.276949 2.881786 3.122077 14 C 3.828013 2.812742 2.826430 3.416422 4.638091 15 O 4.950898 3.456508 3.507656 4.363227 5.812742 16 O 3.287114 4.681771 4.230225 3.510150 3.192610 17 O 3.649995 3.584091 3.107627 3.176840 4.189204 18 C 1.498689 2.646407 3.097300 2.655416 2.101002 19 H 2.347564 3.485736 3.929620 3.442685 2.631254 20 H 1.916308 3.198009 3.748475 3.264827 2.251311 21 C 2.360454 1.521794 2.570814 2.870978 3.329299 22 H 3.242091 2.257956 3.323318 3.705846 4.117583 23 H 2.905993 1.929212 3.166649 3.537149 3.814261 6 7 8 9 10 6 H 0.000000 7 H 2.509720 0.000000 8 H 4.284523 2.506522 0.000000 9 C 3.489112 3.864277 3.593350 0.000000 10 H 4.091350 4.644602 4.039737 1.075471 0.000000 11 C 2.415604 3.379180 4.070791 1.435906 2.279471 12 H 1.980098 3.749564 4.784439 2.290138 2.828762 13 C 4.324687 3.915850 3.314752 1.476674 2.253920 14 C 2.978528 3.120454 4.069413 2.334152 3.389818 15 O 3.228207 3.474485 4.949294 3.533055 4.563165 16 O 5.502800 4.835029 3.650838 2.436718 2.824137 17 O 4.044478 3.372280 3.510901 2.406323 3.420226 18 C 3.637902 4.172588 3.558116 2.728398 2.294699 19 H 4.392310 4.944892 4.211607 3.790342 3.227113 20 H 4.138522 4.847242 4.144270 2.332631 1.533641 21 C 2.278457 3.558079 3.940852 2.804705 2.783138 22 H 2.682909 4.179149 4.712460 3.879461 3.757497 23 H 2.429596 4.128940 4.631261 2.481891 2.429311 11 12 13 14 15 11 C 0.000000 12 H 1.079667 0.000000 13 C 2.328949 3.392363 0.000000 14 C 1.504570 2.293733 2.238613 0.000000 15 O 2.460535 2.870243 3.408641 1.233636 0.000000 16 O 3.527395 4.567347 1.234307 3.404659 4.503973 17 O 2.418655 3.439125 1.426247 1.419935 2.308713 18 C 3.300523 3.419300 3.843312 4.503714 5.546604 19 H 4.349866 4.347031 4.879445 5.575651 6.588125 20 H 3.165556 3.348561 3.547558 4.460140 5.571193 21 C 2.638051 2.370392 4.054607 3.894205 4.710462 22 H 3.613934 3.122793 5.146690 4.855299 5.544067 23 H 2.148316 1.654910 3.894016 3.596121 4.387715 16 17 18 19 20 16 O 0.000000 17 O 2.308887 0.000000 18 C 4.448755 4.710249 0.000000 19 H 5.376810 5.777165 1.087654 0.000000 20 H 4.054313 4.620574 1.105352 1.773691 0.000000 21 C 4.986934 4.531447 1.521298 2.189094 2.119597 22 H 6.062267 5.580484 2.130134 2.285734 2.816743 23 H 4.882849 4.396155 2.112324 2.853813 2.139129 21 22 23 21 C 0.000000 22 H 1.092384 0.000000 23 H 1.106939 1.775773 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 1.532148 1.078032 0.413125 2 6 0 0.999964 -1.500936 0.226565 3 6 0 0.585052 -0.880666 1.438630 4 6 0 0.894755 0.452356 1.563522 5 1 0 1.739951 2.158564 0.487640 6 1 0 0.717823 -2.563637 0.138136 7 1 0 0.094984 -1.401394 2.273541 8 1 0 0.685050 1.026192 2.476767 9 6 0 -0.095489 0.629805 -1.008316 10 1 0 0.661204 1.157884 -1.560753 11 6 0 -0.424199 -0.767966 -1.004885 12 1 0 0.070727 -1.607084 -1.470299 13 6 0 -1.170356 1.307103 -0.255657 14 6 0 -1.703778 -0.866731 -0.219613 15 8 0 -2.424916 -1.857102 -0.074751 16 8 0 -1.368092 2.520544 -0.146235 17 8 0 -2.049564 0.376474 0.372917 18 6 0 2.579673 0.498286 -0.488349 19 1 0 3.658018 0.640106 -0.481278 20 1 0 2.176564 0.995186 -1.389679 21 6 0 2.172302 -0.964464 -0.581939 22 1 0 3.082093 -1.565845 -0.644579 23 1 0 1.633731 -1.068199 -1.543446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515537 0.8678944 0.6652067 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 470.4737982602 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 -0.011143 -0.003702 -0.026501 Ang= -3.32 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) = 0.493487015933E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.046678786 0.042780261 0.030517897 2 6 -0.024928953 0.028864482 0.020532815 3 6 0.017557089 0.003667221 0.017672740 4 6 0.055734037 0.011813198 -0.008870418 5 1 -0.009663331 0.000097645 -0.013296811 6 1 0.007457449 -0.000379875 0.008032001 7 1 0.001614363 -0.008519005 -0.003100233 8 1 0.001162691 -0.002427664 -0.008178538 9 6 -0.023768602 -0.015838600 0.017841994 10 1 0.008570925 -0.013381017 -0.028958067 11 6 -0.022136119 0.048620850 -0.006791067 12 1 0.007880371 -0.034105234 -0.028979296 13 6 0.001749087 0.025609264 -0.024787311 14 6 -0.005859895 -0.027217026 0.010346637 15 8 0.004583630 0.029272440 -0.010074358 16 8 -0.014699654 -0.020485663 0.016244256 17 8 0.032412144 -0.011627703 0.001030577 18 6 -0.054682657 -0.045506637 -0.015276814 19 1 -0.007525814 0.020532386 0.010874566 20 1 0.041641696 0.001668280 -0.002126984 21 6 -0.004687488 -0.020757235 -0.004623061 22 1 -0.005816589 -0.004459090 0.021238307 23 1 0.040084407 -0.008221279 0.000731169 ------------------------------------------------------------------- Cartesian Forces: Max 0.055734037 RMS 0.022205344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053705511 RMS 0.015063218 Search for a saddle point. Step number 3 out of a maximum of 137 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 --- -0.30301 -0.00751 0.00017 0.00451 0.00871 Eigenvalues --- 0.01001 0.01273 0.01373 0.01582 0.01749 Eigenvalues --- 0.02053 0.02156 0.02608 0.02755 0.02807 Eigenvalues --- 0.03084 0.03445 0.04325 0.04613 0.04830 Eigenvalues --- 0.05179 0.06215 0.07162 0.07909 0.08810 Eigenvalues --- 0.09861 0.10401 0.10565 0.11037 0.11312 Eigenvalues --- 0.11963 0.14291 0.15873 0.16251 0.16800 Eigenvalues --- 0.19100 0.19300 0.20951 0.22044 0.24445 Eigenvalues --- 0.25751 0.27571 0.31597 0.33144 0.34933 Eigenvalues --- 0.35050 0.35918 0.36346 0.36772 0.37751 Eigenvalues --- 0.40151 0.40427 0.40914 0.41563 0.41988 Eigenvalues --- 0.46601 0.48858 0.49734 0.58651 0.68542 Eigenvalues --- 0.95548 0.97202 1.21067 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 -0.30663 -0.29539 0.28502 0.27988 0.25090 R16 R7 A20 D36 D42 1 -0.23316 -0.21982 -0.19791 0.16744 -0.16307 RFO step: Lambda0=1.374760350D-02 Lambda=-8.14348408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.07632390 RMS(Int)= 0.00420110 Iteration 2 RMS(Cart)= 0.00583672 RMS(Int)= 0.00182379 Iteration 3 RMS(Cart)= 0.00007645 RMS(Int)= 0.00182366 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00182366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75223 -0.05371 0.00000 -0.03647 -0.03642 2.71581 R2 2.08409 0.00437 0.00000 0.00150 0.00150 2.08559 R3 2.83211 0.01005 0.00000 0.00308 0.00297 2.83508 R4 2.68978 -0.01548 0.00000 0.00032 0.00005 2.68983 R5 2.08449 0.00191 0.00000 0.00101 0.00101 2.08550 R6 2.87577 -0.01480 0.00000 -0.01904 -0.01877 2.85701 R7 2.59689 0.01085 0.00000 -0.00946 -0.00975 2.58714 R8 2.07732 -0.00098 0.00000 -0.00034 -0.00034 2.07698 R9 2.07636 -0.00193 0.00000 0.00040 0.00040 2.07676 R10 2.03235 0.00709 0.00000 0.00126 -0.00040 2.03195 R11 2.71347 -0.01441 0.00000 -0.00071 -0.00306 2.71041 R12 2.79051 0.00251 0.00000 0.00238 0.00218 2.79269 R13 2.89816 0.01858 0.00000 0.01385 0.01026 2.90842 R14 2.04028 0.02453 0.00000 0.01447 0.01401 2.05429 R15 2.84322 -0.00993 0.00000 -0.01698 -0.01696 2.82627 R16 3.12733 0.02754 0.00000 0.13047 0.13403 3.26136 R17 2.33250 -0.02529 0.00000 -0.01525 -0.01525 2.31725 R18 2.69522 -0.01813 0.00000 -0.01947 -0.01952 2.67569 R19 2.33123 -0.02800 0.00000 -0.01441 -0.01441 2.31683 R20 2.68329 -0.01696 0.00000 -0.01281 -0.01219 2.67110 R21 2.05537 0.01177 0.00000 0.01773 0.01773 2.07309 R22 2.08881 0.03775 0.00000 0.02844 0.02616 2.11497 R23 2.87484 0.01513 0.00000 0.00519 0.00757 2.88241 R24 2.06431 0.01557 0.00000 0.02066 0.02066 2.08497 R25 2.09181 0.04639 0.00000 0.03280 0.03624 2.12805 A1 2.03756 -0.00348 0.00000 -0.00455 -0.00468 2.03288 A2 2.23297 -0.02087 0.00000 -0.06479 -0.06457 2.16840 A3 1.86288 0.02394 0.00000 0.05480 0.05469 1.91757 A4 1.99713 0.01038 0.00000 0.02488 0.02452 2.02165 A5 2.12157 -0.00459 0.00000 -0.01595 -0.01638 2.10519 A6 2.08757 -0.00814 0.00000 -0.02512 -0.02538 2.06219 A7 2.02018 0.00952 0.00000 0.00973 0.00911 2.02929 A8 2.17765 -0.01215 0.00000 -0.02998 -0.02995 2.14769 A9 2.08397 0.00294 0.00000 0.02196 0.02202 2.10600 A10 2.03037 0.00873 0.00000 0.00944 0.00915 2.03952 A11 2.11260 -0.00745 0.00000 -0.01037 -0.01050 2.10209 A12 2.14020 -0.00126 0.00000 0.00113 0.00103 2.14123 A13 2.26565 -0.01096 0.00000 -0.04216 -0.04626 2.21940 A14 2.15166 0.00565 0.00000 0.02075 0.02076 2.17242 A15 1.85317 0.00434 0.00000 0.00897 0.00979 1.86296 A16 2.19668 0.00054 0.00000 -0.07769 -0.07973 2.11695 A17 2.27916 0.00088 0.00000 0.00690 0.00332 2.28248 A18 1.83365 0.00205 0.00000 0.00292 0.00280 1.83645 A19 2.16981 -0.00317 0.00000 -0.01171 -0.00956 2.16025 A20 1.77106 0.00938 0.00000 0.03740 0.03835 1.80941 A21 2.23027 0.02605 0.00000 0.05360 0.05380 2.28408 A22 1.95419 -0.01480 0.00000 -0.02653 -0.02697 1.92722 A23 2.09861 -0.01132 0.00000 -0.02719 -0.02702 2.07159 A24 2.22829 0.02031 0.00000 0.05036 0.05046 2.27875 A25 1.94704 -0.00831 0.00000 -0.01526 -0.01558 1.93146 A26 2.10776 -0.01202 0.00000 -0.03531 -0.03517 2.07259 A27 1.81034 0.01710 0.00000 0.03186 0.03177 1.84211 A28 2.26351 -0.02745 0.00000 -0.08005 -0.07982 2.18369 A29 1.63252 0.02013 0.00000 0.06323 0.06391 1.69643 A30 1.79444 0.02134 0.00000 0.04485 0.04373 1.83817 A31 1.88415 -0.00841 0.00000 -0.01507 -0.01493 1.86922 A32 1.97280 -0.00030 0.00000 0.00681 0.00756 1.98035 A33 1.85920 -0.00006 0.00000 -0.00514 -0.00679 1.85241 A34 2.09323 0.03407 0.00000 -0.05100 -0.05253 2.04069 A35 2.10896 -0.01767 0.00000 -0.03881 -0.03955 2.06941 A36 2.06916 -0.01822 0.00000 -0.05396 -0.05373 2.01543 A37 1.62445 0.04134 0.00000 0.06360 0.06141 1.68587 A38 1.88582 0.02193 0.00000 0.03736 0.03347 1.91930 A39 1.84817 -0.02157 0.00000 0.01829 0.02352 1.87169 A40 1.87949 -0.00411 0.00000 -0.00877 -0.00875 1.87074 A41 2.03940 0.03548 0.00000 -0.09511 -0.09724 1.94217 D1 3.09221 -0.00252 0.00000 -0.03901 -0.03896 3.05324 D2 -0.05583 0.00153 0.00000 -0.00507 -0.00511 -0.06094 D3 -0.69008 0.00562 0.00000 -0.04573 -0.04465 -0.73473 D4 2.44507 0.00966 0.00000 -0.01178 -0.01079 2.43427 D5 -1.72319 0.00360 0.00000 0.06903 0.06889 -1.65430 D6 2.51948 0.00938 0.00000 0.06840 0.07060 2.59007 D7 0.63738 0.00128 0.00000 0.05116 0.05085 0.68823 D8 0.82713 0.00491 0.00000 0.05038 0.04969 0.87681 D9 -1.21339 0.01069 0.00000 0.04976 0.05139 -1.16199 D10 -3.09548 0.00259 0.00000 0.03252 0.03165 -3.06383 D11 -3.11564 0.00129 0.00000 0.01185 0.01140 -3.10424 D12 0.08304 -0.00542 0.00000 -0.02429 -0.02398 0.05906 D13 0.43930 0.00898 0.00000 0.05851 0.05887 0.49817 D14 -2.64520 0.00227 0.00000 0.02237 0.02348 -2.62172 D15 -0.44127 0.00214 0.00000 -0.04466 -0.04393 -0.48521 D16 1.95617 -0.00952 0.00000 -0.11092 -0.10889 1.84728 D17 -2.37116 0.00576 0.00000 -0.09749 -0.09924 -2.47041 D18 3.13449 0.00594 0.00000 -0.00720 -0.00689 3.12759 D19 -0.75126 -0.00572 0.00000 -0.07346 -0.07185 -0.82311 D20 1.20460 0.00956 0.00000 -0.06003 -0.06220 1.14240 D21 0.06269 -0.00016 0.00000 0.00562 0.00603 0.06873 D22 -3.07234 -0.00426 0.00000 -0.02887 -0.02860 -3.10094 D23 -3.13273 0.00562 0.00000 0.03791 0.03871 -3.09401 D24 0.01542 0.00153 0.00000 0.00342 0.00408 0.01950 D25 -1.15330 0.00139 0.00000 -0.12478 -0.11922 -1.27252 D26 2.18337 0.00814 0.00000 -0.03152 -0.02615 2.15722 D27 0.12370 -0.00049 0.00000 0.01156 0.01179 0.13549 D28 -2.98204 0.00716 0.00000 0.07124 0.07136 -2.91068 D29 3.09575 -0.00592 0.00000 -0.06735 -0.06583 3.02992 D30 -0.00999 0.00173 0.00000 -0.00767 -0.00626 -0.01625 D31 0.00382 -0.00612 0.00000 -0.07149 -0.07353 -0.06971 D32 3.12903 -0.01068 0.00000 -0.08051 -0.08458 3.04444 D33 -2.98211 0.00088 0.00000 0.00851 0.00956 -2.97255 D34 0.14310 -0.00368 0.00000 -0.00051 -0.00149 0.14161 D35 -0.27828 -0.00380 0.00000 0.05022 0.05214 -0.22615 D36 0.47248 0.01712 0.00000 0.08178 0.08783 0.56031 D37 -2.71103 0.00829 0.00000 0.01235 0.01892 -2.69211 D38 3.00092 -0.00117 0.00000 -0.00394 -0.00424 2.99668 D39 -0.12580 0.00024 0.00000 0.01341 0.01181 -0.11399 D40 -0.10770 0.00577 0.00000 0.05047 0.04971 -0.05800 D41 3.04876 0.00717 0.00000 0.06782 0.06575 3.11452 D42 1.20338 0.01048 0.00000 -0.17241 -0.16736 1.03602 D43 -0.21447 0.00205 0.00000 0.00549 0.00560 -0.20886 D44 2.91214 -0.00172 0.00000 -0.00190 -0.00306 2.90908 D45 0.20652 0.00018 0.00000 -0.00870 -0.00785 0.19867 D46 -2.92138 0.00115 0.00000 0.00646 0.00524 -2.91613 D47 -0.63695 -0.02094 0.00000 0.04669 0.04560 -0.59135 D48 -2.97287 0.00300 0.00000 0.11047 0.10908 -2.86379 D49 1.18664 0.00800 0.00000 0.11356 0.11195 1.29859 D50 -0.06791 -0.00522 0.00000 -0.01306 -0.01332 -0.08123 D51 -2.53340 0.01863 0.00000 0.07799 0.07913 -2.45427 D52 1.74000 0.02375 0.00000 0.06158 0.06040 1.80040 D53 2.44427 -0.02342 0.00000 -0.07667 -0.07724 2.36703 D54 -0.02122 0.00042 0.00000 0.01438 0.01521 -0.00601 D55 -2.03100 0.00555 0.00000 -0.00202 -0.00352 -2.03452 D56 -1.77257 -0.03394 0.00000 -0.09459 -0.09563 -1.86820 D57 2.04512 -0.01009 0.00000 -0.00354 -0.00319 2.04194 D58 0.03534 -0.00497 0.00000 -0.01995 -0.02191 0.01343 D59 0.04328 0.01209 0.00000 0.14230 0.14155 0.18484 D60 -2.10867 0.02087 0.00000 0.15531 0.15238 -1.95629 D61 2.16041 0.00812 0.00000 0.10756 0.10614 2.26655 Item Value Threshold Converged? Maximum Force 0.053706 0.000450 NO RMS Force 0.015063 0.000300 NO Maximum Displacement 0.288147 0.001800 NO RMS Displacement 0.079001 0.001200 NO Predicted change in Energy=-3.913183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.925871 6.297201 -1.638814 2 6 0 -4.371380 4.023605 -0.352966 3 6 0 -5.473116 4.920230 -0.444098 4 6 0 -5.232391 6.114472 -1.068721 5 1 0 -3.765758 7.224863 -2.214872 6 1 0 -4.582611 3.048629 0.118981 7 1 0 -6.464403 4.696396 -0.025466 8 1 0 -5.996290 6.898723 -1.164393 9 6 0 -3.873781 4.696658 -2.949314 10 1 0 -2.869552 5.058538 -3.078730 11 6 0 -4.281963 3.492115 -2.286254 12 1 0 -3.711679 2.776545 -1.699327 13 6 0 -5.041068 5.175455 -3.718841 14 6 0 -5.714425 3.298630 -2.670214 15 8 0 -6.471274 2.353886 -2.475944 16 8 0 -5.139165 6.064340 -4.557838 17 8 0 -6.190000 4.411872 -3.399916 18 6 0 -2.647773 5.885512 -0.969666 19 1 0 -2.014850 6.542002 -0.359819 20 1 0 -2.073347 5.645910 -1.899839 21 6 0 -2.954087 4.547656 -0.304183 22 1 0 -2.462849 4.496380 0.682411 23 1 0 -2.496631 3.743218 -0.945857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.649740 0.000000 3 C 2.391101 1.423399 0.000000 4 C 1.437146 2.371786 1.369057 0.000000 5 H 1.103647 3.752536 3.370764 2.167405 0.000000 6 H 3.751582 1.103599 2.147777 3.351453 4.853354 7 H 3.407288 2.222757 1.099092 2.148761 4.297596 8 H 2.207609 3.400742 2.169555 1.098974 2.486996 9 C 2.069266 2.727934 2.980598 2.718942 2.634937 10 H 2.173351 3.279690 3.706611 3.276911 2.498480 11 C 2.900774 2.007007 2.617613 3.043428 3.768949 12 H 3.527685 1.950142 3.045267 3.721826 4.478421 13 C 2.613138 3.619994 3.312967 2.818066 2.844013 14 C 3.640624 2.774707 2.764672 3.275073 4.406807 15 O 4.767557 3.421192 3.422111 4.202037 5.578028 16 O 3.169702 4.736564 4.282916 3.490723 2.953397 17 O 3.432525 3.569598 3.083701 3.041436 3.897974 18 C 1.500261 2.611099 3.031592 2.596629 2.143429 19 H 2.312522 3.449000 3.820582 3.322332 2.640682 20 H 1.980949 3.210240 3.768849 3.299979 2.335935 21 C 2.405518 1.511862 2.550273 2.868815 3.387770 22 H 3.281993 2.222164 3.241972 3.654456 4.187654 23 H 3.007616 1.986157 3.239843 3.622475 3.917007 6 7 8 9 10 6 H 0.000000 7 H 2.505423 0.000000 8 H 4.297529 2.523198 0.000000 9 C 3.554275 3.906431 3.541197 0.000000 10 H 4.147247 4.730383 4.102129 1.075259 0.000000 11 C 2.464188 3.365189 3.975232 1.434290 2.253133 12 H 2.034403 3.750351 4.743201 2.296863 2.796324 13 C 4.411627 3.987029 3.226036 1.477829 2.266913 14 C 3.020449 3.083976 3.912495 2.328165 3.370084 15 O 3.283801 3.390021 4.754084 3.529821 4.544326 16 O 5.592576 4.916291 3.598101 2.461524 2.889731 17 O 4.101800 3.397522 3.349554 2.376766 3.398046 18 C 3.602312 4.107575 3.503866 2.614474 2.276230 19 H 4.361914 4.828724 4.077554 3.683260 3.213045 20 H 4.137379 4.867876 4.183288 2.289986 1.539069 21 C 2.253494 3.524503 3.939857 2.804418 2.822457 22 H 2.628084 4.068603 4.654798 3.901316 3.824606 23 H 2.442876 4.183167 4.717264 2.611404 2.533434 11 12 13 14 15 11 C 0.000000 12 H 1.087082 0.000000 13 C 2.337131 3.405949 0.000000 14 C 1.495596 2.286085 2.252888 0.000000 15 O 2.474799 2.897782 3.398756 1.226011 0.000000 16 O 3.537122 4.584583 1.226236 3.397529 4.458281 17 O 2.393074 3.421750 1.415916 1.413487 2.273356 18 C 3.183132 3.366003 3.713489 4.357542 5.418525 19 H 4.260606 4.341909 4.723185 5.435461 6.471323 20 H 3.109041 3.310225 3.512473 4.400074 5.523684 21 C 2.608836 2.378488 4.050866 3.844169 4.679720 22 H 3.623631 3.192192 5.145812 4.821561 5.534705 23 H 2.246581 1.725838 4.026774 3.677671 4.479866 16 17 18 19 20 16 O 0.000000 17 O 2.275014 0.000000 18 C 4.371955 4.541486 0.000000 19 H 5.254795 5.586727 1.097034 0.000000 20 H 4.079128 4.551913 1.119194 1.782713 0.000000 21 C 5.016820 4.480305 1.525305 2.205148 2.127906 22 H 6.089449 5.528489 2.166390 2.339127 2.853269 23 H 5.041528 4.484471 2.147751 2.899784 2.170136 21 22 23 21 C 0.000000 22 H 1.103319 0.000000 23 H 1.126114 1.794339 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 1.305260 1.155286 0.438107 2 6 0 1.115637 -1.474480 0.174484 3 6 0 0.641743 -0.930197 1.401368 4 6 0 0.780203 0.422852 1.557591 5 1 0 1.333624 2.253982 0.538605 6 1 0 0.967234 -2.559849 0.040767 7 1 0 0.204961 -1.544997 2.200896 8 1 0 0.484830 0.947381 2.477031 9 6 0 -0.094858 0.666756 -1.005108 10 1 0 0.593666 1.224450 -1.614283 11 6 0 -0.319671 -0.749642 -1.026590 12 1 0 0.206666 -1.544206 -1.549454 13 6 0 -1.214110 1.263938 -0.247066 14 6 0 -1.578179 -0.959338 -0.246209 15 8 0 -2.259857 -1.966030 -0.088129 16 8 0 -1.545477 2.434640 -0.094398 17 8 0 -2.004656 0.250629 0.347123 18 6 0 2.451259 0.691245 -0.411677 19 1 0 3.500353 0.977750 -0.267446 20 1 0 2.111909 1.156878 -1.371167 21 6 0 2.249050 -0.811739 -0.575100 22 1 0 3.221182 -1.330749 -0.521243 23 1 0 1.837483 -0.982626 -1.609287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538500 0.9065322 0.6840030 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 473.4289928970 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.014119 0.007341 -0.035339 Ang= -4.44 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) = 0.117229944431E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015461566 0.024144999 0.012820156 2 6 -0.014332291 0.017746383 0.002125956 3 6 0.006610409 0.009741480 0.015481527 4 6 0.021614033 0.006589049 0.000636655 5 1 -0.005195927 -0.000973723 -0.009404695 6 1 0.004811883 -0.000188565 0.004429396 7 1 0.000758792 -0.005471596 -0.002087345 8 1 -0.000510558 -0.002100512 -0.005399553 9 6 -0.017834471 0.011018685 0.019459842 10 1 0.010350016 -0.013713362 -0.032178231 11 6 -0.020264862 0.026279880 0.021223279 12 1 0.006769847 -0.027797776 -0.032619808 13 6 0.001562084 0.008047189 -0.019603629 14 6 -0.001696956 -0.017434248 0.002881097 15 8 0.000215533 0.013791761 -0.003570211 16 8 -0.008939610 -0.006963474 0.007803455 17 8 0.015644501 -0.008389546 -0.002644456 18 6 -0.031769255 -0.038102896 -0.011561735 19 1 -0.009685366 0.013423303 0.007599396 20 1 0.032360951 0.006208467 0.007820738 21 6 0.003035639 -0.017372571 -0.002563147 22 1 -0.005225217 -0.000189980 0.012054547 23 1 0.027182390 0.001707055 0.007296765 ------------------------------------------------------------------- Cartesian Forces: Max 0.038102896 RMS 0.014769413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026366989 RMS 0.008749877 Search for a saddle point. Step number 4 out of a maximum of 137 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 --- -0.30578 -0.00331 0.00171 0.00445 0.00762 Eigenvalues --- 0.01081 0.01222 0.01329 0.01601 0.01715 Eigenvalues --- 0.02059 0.02179 0.02724 0.02760 0.02984 Eigenvalues --- 0.03086 0.03434 0.04374 0.04604 0.04795 Eigenvalues --- 0.05225 0.06191 0.07103 0.07803 0.08745 Eigenvalues --- 0.09855 0.10366 0.10526 0.10990 0.11292 Eigenvalues --- 0.11908 0.14272 0.15561 0.16217 0.16785 Eigenvalues --- 0.19045 0.19180 0.20684 0.22962 0.24432 Eigenvalues --- 0.25709 0.27544 0.31571 0.33113 0.34894 Eigenvalues --- 0.35061 0.35915 0.36341 0.36966 0.37753 Eigenvalues --- 0.40270 0.40395 0.40913 0.41545 0.41950 Eigenvalues --- 0.46407 0.48941 0.49647 0.58708 0.68441 Eigenvalues --- 0.95558 0.97253 1.19924 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.31218 0.30107 -0.28461 -0.27693 -0.25040 R7 R16 D36 A20 A34 1 0.21945 0.21290 -0.19049 0.18541 0.16610 RFO step: Lambda0=1.591752982D-03 Lambda=-5.42395098D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.05603885 RMS(Int)= 0.00227502 Iteration 2 RMS(Cart)= 0.00344228 RMS(Int)= 0.00105342 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00105341 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71581 -0.01930 0.00000 -0.00131 -0.00130 2.71452 R2 2.08559 0.00334 0.00000 0.00222 0.00222 2.08781 R3 2.83508 0.00466 0.00000 -0.00106 -0.00125 2.83383 R4 2.68983 -0.00318 0.00000 -0.01523 -0.01522 2.67461 R5 2.08550 0.00114 0.00000 -0.00301 -0.00301 2.08249 R6 2.85701 -0.00578 0.00000 -0.02422 -0.02406 2.83294 R7 2.58714 0.00302 0.00000 0.00491 0.00491 2.59205 R8 2.07698 -0.00037 0.00000 -0.00014 -0.00014 2.07684 R9 2.07676 -0.00067 0.00000 -0.00086 -0.00086 2.07590 R10 2.03195 0.01404 0.00000 0.03394 0.03458 2.06652 R11 2.71041 0.00303 0.00000 0.00206 0.00336 2.71377 R12 2.79269 0.00545 0.00000 0.01706 0.01795 2.81064 R13 2.90842 0.01910 0.00000 0.17592 0.17607 3.08449 R14 2.05429 0.01187 0.00000 0.00420 0.00401 2.05829 R15 2.82627 -0.00363 0.00000 -0.01372 -0.01405 2.81221 R16 3.26136 0.02077 0.00000 0.13933 0.13900 3.40036 R17 2.31725 -0.00967 0.00000 -0.00545 -0.00545 2.31180 R18 2.67569 -0.00603 0.00000 -0.00670 -0.00714 2.66856 R19 2.31683 -0.01133 0.00000 -0.00396 -0.00396 2.31287 R20 2.67110 -0.00613 0.00000 0.00051 -0.00065 2.67045 R21 2.07309 0.00667 0.00000 0.01230 0.01230 2.08540 R22 2.11497 0.02174 0.00000 0.01238 0.01185 2.12682 R23 2.88241 0.00588 0.00000 -0.00941 -0.00967 2.87274 R24 2.08497 0.00846 0.00000 0.01255 0.01255 2.09752 R25 2.12805 0.02243 0.00000 0.00808 0.00845 2.13650 A1 2.03288 -0.00181 0.00000 -0.00844 -0.00847 2.02441 A2 2.16840 -0.01376 0.00000 -0.05302 -0.05303 2.11537 A3 1.91757 0.01479 0.00000 0.03961 0.03905 1.95662 A4 2.02165 0.00497 0.00000 0.02250 0.02274 2.04439 A5 2.10519 -0.00103 0.00000 0.00096 0.00054 2.10573 A6 2.06219 -0.00627 0.00000 -0.01153 -0.01181 2.05039 A7 2.02929 0.00474 0.00000 0.00410 0.00367 2.03296 A8 2.14769 -0.00698 0.00000 -0.01522 -0.01521 2.13249 A9 2.10600 0.00234 0.00000 0.01171 0.01171 2.11770 A10 2.03952 0.00365 0.00000 -0.00258 -0.00304 2.03648 A11 2.10209 -0.00311 0.00000 -0.00052 -0.00049 2.10161 A12 2.14123 -0.00062 0.00000 0.00240 0.00246 2.14369 A13 2.21940 -0.00928 0.00000 -0.01260 -0.01803 2.20136 A14 2.17242 0.00687 0.00000 -0.02238 -0.02975 2.14267 A15 1.86296 0.00035 0.00000 -0.00646 -0.00921 1.85375 A16 2.11695 -0.00244 0.00000 -0.08723 -0.08519 2.03176 A17 2.28248 -0.00205 0.00000 -0.01336 -0.01446 2.26802 A18 1.83645 0.00176 0.00000 0.01260 0.01376 1.85021 A19 2.16025 -0.00047 0.00000 -0.00416 -0.00572 2.15453 A20 1.80941 0.00408 0.00000 0.04646 0.04536 1.85477 A21 2.28408 0.01504 0.00000 0.02462 0.02381 2.30788 A22 1.92722 -0.00841 0.00000 -0.01164 -0.01002 1.91719 A23 2.07159 -0.00669 0.00000 -0.01297 -0.01378 2.05781 A24 2.27875 0.01223 0.00000 0.03099 0.03099 2.30973 A25 1.93146 -0.00525 0.00000 -0.00944 -0.00966 1.92180 A26 2.07259 -0.00702 0.00000 -0.02211 -0.02208 2.05052 A27 1.84211 0.01171 0.00000 0.01592 0.01550 1.85761 A28 2.18369 -0.01839 0.00000 -0.06469 -0.06463 2.11906 A29 1.69643 0.01015 0.00000 0.02404 0.02359 1.72002 A30 1.83817 0.01530 0.00000 0.03468 0.03438 1.87255 A31 1.86922 -0.00349 0.00000 0.00616 0.00684 1.87606 A32 1.98035 -0.00085 0.00000 -0.00527 -0.00541 1.97494 A33 1.85241 0.00012 0.00000 0.02064 0.01885 1.87126 A34 2.04069 0.01475 0.00000 -0.04375 -0.04364 1.99705 A35 2.06941 -0.01300 0.00000 -0.02843 -0.02880 2.04061 A36 2.01543 -0.00948 0.00000 -0.03541 -0.03604 1.97940 A37 1.68587 0.02637 0.00000 0.05828 0.05897 1.74484 A38 1.91930 0.01193 0.00000 0.01895 0.01800 1.93729 A39 1.87169 -0.01209 0.00000 -0.00896 -0.00885 1.86284 A40 1.87074 -0.00210 0.00000 0.00628 0.00678 1.87751 A41 1.94217 0.01859 0.00000 -0.02542 -0.02579 1.91638 D1 3.05324 -0.00121 0.00000 -0.01414 -0.01473 3.03851 D2 -0.06094 0.00175 0.00000 0.01366 0.01340 -0.04754 D3 -0.73473 0.00295 0.00000 -0.03733 -0.03688 -0.77160 D4 2.43427 0.00591 0.00000 -0.00953 -0.00875 2.42553 D5 -1.65430 0.00435 0.00000 0.07758 0.07748 -1.57682 D6 2.59007 0.00944 0.00000 0.08111 0.08104 2.67111 D7 0.68823 0.00245 0.00000 0.04330 0.04354 0.73178 D8 0.87681 0.00384 0.00000 0.04312 0.04277 0.91958 D9 -1.16199 0.00894 0.00000 0.04665 0.04632 -1.11567 D10 -3.06383 0.00195 0.00000 0.00884 0.00883 -3.05501 D11 -3.10424 0.00121 0.00000 0.05590 0.05635 -3.04789 D12 0.05906 -0.00406 0.00000 0.02499 0.02562 0.08468 D13 0.49817 0.00813 0.00000 0.03135 0.03173 0.52990 D14 -2.62172 0.00287 0.00000 0.00043 0.00100 -2.62071 D15 -0.48521 -0.00100 0.00000 -0.02273 -0.02336 -0.50857 D16 1.84728 -0.00821 0.00000 -0.06791 -0.06718 1.78009 D17 -2.47041 0.00118 0.00000 -0.03924 -0.03923 -2.50964 D18 3.12759 0.00317 0.00000 -0.05662 -0.05692 3.07067 D19 -0.82311 -0.00404 0.00000 -0.10179 -0.10075 -0.92385 D20 1.14240 0.00535 0.00000 -0.07313 -0.07279 1.06960 D21 0.06873 -0.00061 0.00000 0.01641 0.01689 0.08561 D22 -3.10094 -0.00369 0.00000 -0.01213 -0.01204 -3.11298 D23 -3.09401 0.00439 0.00000 0.04617 0.04698 -3.04704 D24 0.01950 0.00132 0.00000 0.01764 0.01805 0.03756 D25 -1.27252 0.00001 0.00000 -0.06111 -0.05914 -1.33166 D26 2.15722 0.01014 0.00000 0.14619 0.14576 2.30299 D27 0.13549 -0.00106 0.00000 0.08937 0.09014 0.22562 D28 -2.91068 0.00793 0.00000 0.14763 0.14828 -2.76240 D29 3.02992 -0.00851 0.00000 -0.09048 -0.09009 2.93983 D30 -0.01625 0.00048 0.00000 -0.03222 -0.03194 -0.04819 D31 -0.06971 -0.00843 0.00000 -0.14887 -0.14817 -0.21788 D32 3.04444 -0.01166 0.00000 -0.14912 -0.14825 2.89619 D33 -2.97255 0.00162 0.00000 0.02320 0.02255 -2.95000 D34 0.14161 -0.00161 0.00000 0.02295 0.02247 0.16407 D35 -0.22615 -0.00303 0.00000 -0.02842 -0.02610 -0.25224 D36 0.56031 0.01394 0.00000 0.05527 0.05577 0.61608 D37 -2.69211 0.00357 0.00000 -0.01178 -0.01054 -2.70265 D38 2.99668 -0.00128 0.00000 0.00978 0.00940 3.00608 D39 -0.11399 0.00052 0.00000 0.03272 0.03243 -0.08156 D40 -0.05800 0.00703 0.00000 0.06358 0.06350 0.00550 D41 3.11452 0.00883 0.00000 0.08652 0.08652 -3.08214 D42 1.03602 -0.00139 0.00000 -0.11015 -0.11023 0.92579 D43 -0.20886 0.00054 0.00000 -0.00427 -0.00433 -0.21320 D44 2.90908 -0.00185 0.00000 -0.00381 -0.00373 2.90534 D45 0.19867 0.00024 0.00000 -0.01646 -0.01634 0.18233 D46 -2.91613 0.00141 0.00000 0.00238 0.00182 -2.91431 D47 -0.59135 -0.01338 0.00000 0.03612 0.03627 -0.55509 D48 -2.86379 0.00369 0.00000 0.09431 0.09442 -2.76937 D49 1.29859 0.00646 0.00000 0.08613 0.08669 1.38528 D50 -0.08123 -0.00373 0.00000 -0.02112 -0.02113 -0.10236 D51 -2.45427 0.01148 0.00000 0.04350 0.04395 -2.41032 D52 1.80040 0.01444 0.00000 0.03111 0.03142 1.83182 D53 2.36703 -0.01570 0.00000 -0.08474 -0.08491 2.28212 D54 -0.00601 -0.00050 0.00000 -0.02011 -0.01983 -0.02584 D55 -2.03452 0.00247 0.00000 -0.03250 -0.03236 -2.06688 D56 -1.86820 -0.02035 0.00000 -0.06694 -0.06741 -1.93561 D57 2.04194 -0.00515 0.00000 -0.00231 -0.00233 2.03961 D58 0.01343 -0.00218 0.00000 -0.01470 -0.01486 -0.00143 D59 0.18484 0.00282 0.00000 0.07886 0.07886 0.26369 D60 -1.95629 0.00951 0.00000 0.08733 0.08722 -1.86907 D61 2.26655 0.00290 0.00000 0.06660 0.06729 2.33384 Item Value Threshold Converged? Maximum Force 0.026367 0.000450 NO RMS Force 0.008750 0.000300 NO Maximum Displacement 0.190515 0.001800 NO RMS Displacement 0.057933 0.001200 NO Predicted change in Energy=-2.915008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916392 6.280058 -1.653954 2 6 0 -4.367362 4.047189 -0.299822 3 6 0 -5.442290 4.965502 -0.366358 4 6 0 -5.197464 6.147505 -1.017795 5 1 0 -3.768638 7.192210 -2.259580 6 1 0 -4.577187 3.058807 0.140048 7 1 0 -6.426737 4.747001 0.070634 8 1 0 -5.948274 6.944301 -1.108030 9 6 0 -3.913314 4.741593 -2.943638 10 1 0 -2.889459 5.067311 -3.147338 11 6 0 -4.300855 3.508889 -2.317107 12 1 0 -3.699586 2.781565 -1.773199 13 6 0 -5.073778 5.170623 -3.769105 14 6 0 -5.709827 3.264383 -2.728972 15 8 0 -6.459109 2.308675 -2.576760 16 8 0 -5.200728 6.040098 -4.620275 17 8 0 -6.192612 4.358144 -3.482351 18 6 0 -2.657017 5.852514 -0.961148 19 1 0 -2.078868 6.553278 -0.334661 20 1 0 -2.036072 5.620733 -1.870753 21 6 0 -2.949100 4.531814 -0.267308 22 1 0 -2.497581 4.506662 0.746354 23 1 0 -2.452014 3.723979 -0.882561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.650047 0.000000 3 C 2.390466 1.415344 0.000000 4 C 1.436460 2.369785 1.371656 0.000000 5 H 1.104823 3.753702 3.368030 2.162171 0.000000 6 H 3.745871 1.102004 2.154145 3.356397 4.847369 7 H 3.409736 2.206354 1.099018 2.158054 4.298189 8 H 2.206309 3.397902 2.172956 1.098518 2.477567 9 C 2.007528 2.770942 3.005042 2.708229 2.548410 10 H 2.180720 3.366481 3.776396 3.320943 2.465009 11 C 2.875232 2.088930 2.688869 3.074802 3.722018 12 H 3.507232 2.053916 3.128227 3.760828 4.437919 13 C 2.654100 3.714439 3.428784 2.922208 2.840575 14 C 3.669655 2.883708 2.923581 3.391612 4.406400 15 O 4.805087 3.547152 3.602572 4.331135 5.584635 16 O 3.241320 4.830373 4.394191 3.604082 2.991843 17 O 3.495421 3.681946 3.262097 3.204086 3.924633 18 C 1.499599 2.573292 2.983004 2.558144 2.171730 19 H 2.278525 3.393950 3.719495 3.218224 2.639862 20 H 2.004324 3.221611 3.780854 3.316539 2.371184 21 C 2.432035 1.499128 2.532567 2.868593 3.423228 22 H 3.304457 2.191274 3.181191 3.618558 4.226511 23 H 3.045158 2.027956 3.278658 3.664596 3.957058 6 7 8 9 10 6 H 0.000000 7 H 2.505125 0.000000 8 H 4.305188 2.538956 0.000000 9 C 3.575138 3.924686 3.516027 0.000000 10 H 4.205879 4.792732 4.127738 1.093556 0.000000 11 C 2.513273 3.428352 3.997237 1.436066 2.260531 12 H 2.123102 3.834060 4.777805 2.292884 2.787328 13 C 4.470777 4.093110 3.315418 1.487326 2.273437 14 C 3.091344 3.248062 4.028163 2.335741 3.373433 15 O 3.389007 3.599330 4.889493 3.540446 4.547310 16 O 5.651334 5.017950 3.703009 2.480859 2.908233 17 O 4.173685 3.581861 3.519276 2.373277 3.394992 18 C 3.564336 4.061714 3.470727 2.596670 2.334524 19 H 4.321837 4.725554 3.965262 3.667991 3.282728 20 H 4.130866 4.879583 4.199870 2.334097 1.632243 21 C 2.233016 3.500638 3.939790 2.852448 2.929998 22 H 2.605505 3.994074 4.613904 3.959235 3.953320 23 H 2.450417 4.213499 4.758692 2.723780 2.669291 11 12 13 14 15 11 C 0.000000 12 H 1.089202 0.000000 13 C 2.338176 3.402888 0.000000 14 C 1.488159 2.277649 2.262783 0.000000 15 O 2.483142 2.912783 3.395818 1.223916 0.000000 16 O 3.538555 4.580099 1.223353 3.397176 4.436552 17 O 2.378607 3.409103 1.412140 1.413144 2.256422 18 C 3.167555 3.343218 3.767005 4.375302 5.442876 19 H 4.258593 4.349935 4.761997 5.452835 6.498474 20 H 3.128636 3.292062 3.610263 4.448079 5.570586 21 C 2.659942 2.427820 4.145469 3.909960 4.753533 22 H 3.692173 3.281604 5.240898 4.892819 5.618535 23 H 2.349979 1.799394 4.159154 3.772772 4.574954 16 17 18 19 20 16 O 0.000000 17 O 2.260016 0.000000 18 C 4.460365 4.592389 0.000000 19 H 5.326898 5.625784 1.103545 0.000000 20 H 4.213168 4.633380 1.125467 1.797512 0.000000 21 C 5.127677 4.570233 1.520189 2.201852 2.142522 22 H 6.201543 5.617585 2.179978 2.352137 2.881562 23 H 5.185590 4.599256 2.139829 2.905918 2.178809 21 22 23 21 C 0.000000 22 H 1.109961 0.000000 23 H 1.130588 1.807770 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 1.268404 1.211323 0.373826 2 6 0 1.248506 -1.432337 0.191027 3 6 0 0.827377 -0.888362 1.427934 4 6 0 0.888592 0.476631 1.548298 5 1 0 1.216316 2.312046 0.453388 6 1 0 1.118948 -2.517445 0.049017 7 1 0 0.461131 -1.518784 2.250291 8 1 0 0.612582 1.006076 2.470387 9 6 0 -0.145045 0.675013 -0.947045 10 1 0 0.447119 1.272943 -1.645391 11 6 0 -0.328719 -0.748428 -0.995674 12 1 0 0.202158 -1.502707 -1.574979 13 6 0 -1.319456 1.220487 -0.215364 14 6 0 -1.575148 -1.027741 -0.232117 15 8 0 -2.234893 -2.046609 -0.075227 16 8 0 -1.731485 2.361247 -0.055705 17 8 0 -2.066051 0.163105 0.349153 18 6 0 2.409432 0.761242 -0.488892 19 1 0 3.440383 1.110529 -0.307370 20 1 0 2.067937 1.207321 -1.464120 21 6 0 2.305140 -0.749328 -0.624085 22 1 0 3.303948 -1.226103 -0.539934 23 1 0 1.914408 -0.956813 -1.664521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560804 0.8688894 0.6627482 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 470.5519882092 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.002077 -0.012661 -0.022288 Ang= 2.95 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) = -0.144764434418E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014341824 0.013387847 0.007032729 2 6 -0.011698002 0.005195835 -0.003229539 3 6 0.003089136 0.010897066 0.009800508 4 6 0.013427460 0.001700437 -0.000732028 5 1 -0.002507040 -0.001545503 -0.006564810 6 1 0.003053862 -0.000850196 0.003287701 7 1 0.000209926 -0.003389336 -0.001551040 8 1 -0.001007910 -0.001990392 -0.004103050 9 6 -0.006340877 0.018823313 0.014326413 10 1 -0.000212221 -0.014542872 -0.024545222 11 6 -0.013248027 0.022675074 0.028482157 12 1 0.004579016 -0.018338152 -0.027152696 13 6 0.001391647 0.003134413 -0.010182608 14 6 0.000997472 -0.010613582 0.000625379 15 8 -0.000390129 0.008894688 -0.000508794 16 8 -0.005594750 -0.003615564 0.005440143 17 8 0.010759873 -0.005116945 -0.003150893 18 6 -0.018721866 -0.025500088 -0.013593428 19 1 -0.008739476 0.009126516 0.004727329 20 1 0.025479212 0.004577361 0.010477563 21 6 0.005652430 -0.015545527 -0.004300286 22 1 -0.003802998 0.000958024 0.007035594 23 1 0.017965087 0.001677584 0.008378877 ------------------------------------------------------------------- Cartesian Forces: Max 0.028482157 RMS 0.011144242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019732587 RMS 0.005570596 Search for a saddle point. Step number 5 out of a maximum of 137 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 --- -0.31217 -0.00303 0.00224 0.00466 0.00886 Eigenvalues --- 0.01070 0.01246 0.01553 0.01592 0.02028 Eigenvalues --- 0.02164 0.02315 0.02640 0.02751 0.02938 Eigenvalues --- 0.03047 0.03832 0.04316 0.04595 0.04773 Eigenvalues --- 0.05442 0.06215 0.07316 0.08044 0.08653 Eigenvalues --- 0.09862 0.10137 0.10506 0.11006 0.11286 Eigenvalues --- 0.11843 0.14438 0.15225 0.16242 0.16782 Eigenvalues --- 0.19029 0.19244 0.20666 0.22814 0.24270 Eigenvalues --- 0.25692 0.27517 0.31543 0.33030 0.34861 Eigenvalues --- 0.35049 0.35912 0.36336 0.36928 0.37736 Eigenvalues --- 0.40294 0.40395 0.40897 0.41507 0.41931 Eigenvalues --- 0.46257 0.48874 0.49556 0.58655 0.68365 Eigenvalues --- 0.95556 0.97251 1.20077 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.31340 0.31098 -0.27797 -0.27120 -0.24072 D36 R7 A34 D42 A20 1 -0.21220 0.21194 0.18786 0.17347 0.17031 RFO step: Lambda0=2.296461518D-03 Lambda=-3.25681875D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.05700863 RMS(Int)= 0.00288955 Iteration 2 RMS(Cart)= 0.00382119 RMS(Int)= 0.00137569 Iteration 3 RMS(Cart)= 0.00002062 RMS(Int)= 0.00137566 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00137566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71452 -0.01178 0.00000 -0.04279 -0.04291 2.67161 R2 2.08781 0.00199 0.00000 0.00303 0.00303 2.09084 R3 2.83383 0.00719 0.00000 0.00379 0.00380 2.83763 R4 2.67461 0.00123 0.00000 -0.03398 -0.03409 2.64052 R5 2.08249 0.00149 0.00000 -0.00341 -0.00341 2.07908 R6 2.83294 0.00217 0.00000 -0.02089 -0.02072 2.81222 R7 2.59205 0.00034 0.00000 0.02335 0.02309 2.61514 R8 2.07684 -0.00013 0.00000 -0.00009 -0.00009 2.07675 R9 2.07590 -0.00042 0.00000 0.00017 0.00017 2.07607 R10 2.06652 0.00193 0.00000 0.00084 -0.00048 2.06604 R11 2.71377 0.00413 0.00000 -0.03179 -0.03345 2.68032 R12 2.81064 0.00178 0.00000 0.01294 0.01313 2.82377 R13 3.08449 0.00955 0.00000 0.13528 0.13394 3.21844 R14 2.05829 0.00594 0.00000 0.01161 0.01143 2.06972 R15 2.81221 -0.00342 0.00000 -0.01544 -0.01561 2.79660 R16 3.40036 0.00605 0.00000 0.15129 0.15291 3.55327 R17 2.31180 -0.00577 0.00000 -0.00521 -0.00521 2.30660 R18 2.66856 -0.00522 0.00000 -0.01153 -0.01154 2.65702 R19 2.31287 -0.00677 0.00000 -0.00388 -0.00388 2.30899 R20 2.67045 -0.00434 0.00000 0.00702 0.00721 2.67766 R21 2.08540 0.00390 0.00000 0.00856 0.00856 2.09395 R22 2.12682 0.00973 0.00000 0.00523 0.00547 2.13229 R23 2.87274 0.00500 0.00000 0.01217 0.01371 2.88645 R24 2.09752 0.00486 0.00000 0.00781 0.00781 2.10533 R25 2.13650 0.00480 0.00000 0.01565 0.01625 2.15275 A1 2.02441 -0.00111 0.00000 0.00010 -0.00006 2.02436 A2 2.11537 -0.00718 0.00000 -0.01760 -0.01747 2.09790 A3 1.95662 0.00846 0.00000 0.01445 0.01437 1.97099 A4 2.04439 0.00385 0.00000 0.02530 0.02296 2.06735 A5 2.10573 -0.00149 0.00000 0.02166 0.02073 2.12647 A6 2.05039 -0.00361 0.00000 -0.00322 -0.00591 2.04448 A7 2.03296 0.00305 0.00000 0.00510 0.00537 2.03832 A8 2.13249 -0.00424 0.00000 -0.00404 -0.00434 2.12815 A9 2.11770 0.00116 0.00000 -0.00127 -0.00156 2.11614 A10 2.03648 0.00345 0.00000 0.00725 0.00758 2.04406 A11 2.10161 -0.00231 0.00000 0.00492 0.00471 2.10631 A12 2.14369 -0.00122 0.00000 -0.01303 -0.01326 2.13044 A13 2.20136 -0.00418 0.00000 -0.09248 -0.09536 2.10601 A14 2.14267 0.00174 0.00000 0.04270 0.03850 2.18116 A15 1.85375 -0.00031 0.00000 -0.00165 -0.00211 1.85163 A16 2.03176 -0.01542 0.00000 -0.02143 -0.02640 2.00536 A17 2.26802 0.00369 0.00000 -0.00848 -0.01153 2.25648 A18 1.85021 0.00012 0.00000 0.01814 0.01872 1.86893 A19 2.15453 -0.00494 0.00000 -0.00509 -0.00298 2.15155 A20 1.85477 -0.00435 0.00000 0.04559 0.04470 1.89947 A21 2.30788 0.00858 0.00000 0.01636 0.01631 2.32419 A22 1.91719 -0.00409 0.00000 -0.01071 -0.01059 1.90661 A23 2.05781 -0.00452 0.00000 -0.00571 -0.00584 2.05197 A24 2.30973 0.00681 0.00000 0.02746 0.02777 2.33750 A25 1.92180 -0.00232 0.00000 -0.01378 -0.01436 1.90744 A26 2.05052 -0.00452 0.00000 -0.01373 -0.01340 2.03712 A27 1.85761 0.00675 0.00000 0.01145 0.01090 1.86850 A28 2.11906 -0.00837 0.00000 -0.06673 -0.06678 2.05228 A29 1.72002 0.00281 0.00000 0.05278 0.05227 1.77229 A30 1.87255 0.00849 0.00000 0.02277 0.02164 1.89419 A31 1.87606 -0.00100 0.00000 -0.00402 -0.00359 1.87247 A32 1.97494 -0.00271 0.00000 -0.00176 -0.00191 1.97303 A33 1.87126 0.00230 0.00000 0.01122 0.01084 1.88210 A34 1.99705 -0.01372 0.00000 -0.08560 -0.08753 1.90953 A35 2.04061 -0.00788 0.00000 -0.02022 -0.01991 2.02070 A36 1.97940 -0.00361 0.00000 -0.03247 -0.03299 1.94640 A37 1.74484 0.01081 0.00000 0.05157 0.05048 1.79532 A38 1.93729 0.00492 0.00000 0.00390 0.00234 1.93963 A39 1.86284 -0.00369 0.00000 -0.00050 0.00085 1.86369 A40 1.87751 0.00058 0.00000 0.00789 0.00830 1.88581 A41 1.91638 -0.01973 0.00000 -0.06138 -0.06029 1.85609 D1 3.03851 -0.00041 0.00000 0.01415 0.01419 3.05270 D2 -0.04754 0.00114 0.00000 0.03120 0.03123 -0.01631 D3 -0.77160 0.00311 0.00000 0.01506 0.01493 -0.75668 D4 2.42553 0.00466 0.00000 0.03211 0.03196 2.45749 D5 -1.57682 0.00348 0.00000 0.05164 0.05107 -1.52575 D6 2.67111 0.00658 0.00000 0.04833 0.05001 2.72112 D7 0.73178 0.00059 0.00000 0.00908 0.00901 0.74079 D8 0.91958 0.00384 0.00000 0.04813 0.04725 0.96683 D9 -1.11567 0.00694 0.00000 0.04482 0.04619 -1.06948 D10 -3.05501 0.00095 0.00000 0.00556 0.00520 -3.04981 D11 -3.04789 0.00106 0.00000 0.08030 0.08102 -2.96687 D12 0.08468 -0.00278 0.00000 0.05356 0.05418 0.13886 D13 0.52990 0.00502 0.00000 -0.02797 -0.02864 0.50127 D14 -2.62071 0.00118 0.00000 -0.05471 -0.05548 -2.67619 D15 -0.50857 0.00020 0.00000 0.05442 0.05424 -0.45433 D16 1.78009 -0.00418 0.00000 0.00558 0.00615 1.78624 D17 -2.50964 0.00107 0.00000 0.03068 0.02984 -2.47980 D18 3.07067 0.00237 0.00000 -0.06111 -0.06092 3.00975 D19 -0.92385 -0.00201 0.00000 -0.10995 -0.10901 -1.03286 D20 1.06960 0.00325 0.00000 -0.08485 -0.08532 0.98428 D21 0.08561 -0.00146 0.00000 0.00987 0.00954 0.09515 D22 -3.11298 -0.00308 0.00000 -0.00699 -0.00712 -3.12009 D23 -3.04704 0.00237 0.00000 0.03638 0.03620 -3.01084 D24 0.03756 0.00075 0.00000 0.01952 0.01954 0.05710 D25 -1.33166 -0.00725 0.00000 -0.17284 -0.16925 -1.50091 D26 2.30299 0.00028 0.00000 -0.03351 -0.03218 2.27080 D27 0.22562 -0.00269 0.00000 0.10725 0.10293 0.32856 D28 -2.76240 0.00608 0.00000 0.07376 0.06796 -2.69444 D29 2.93983 -0.00852 0.00000 0.00189 0.00379 2.94363 D30 -0.04819 0.00026 0.00000 -0.03160 -0.03118 -0.07937 D31 -0.21788 -0.00660 0.00000 -0.12588 -0.12885 -0.34673 D32 2.89619 -0.00839 0.00000 -0.12906 -0.13404 2.76215 D33 -2.95000 0.00076 0.00000 0.01575 0.01734 -2.93266 D34 0.16407 -0.00103 0.00000 0.01257 0.01214 0.17622 D35 -0.25224 0.00558 0.00000 0.14111 0.13994 -0.11230 D36 0.61608 0.01505 0.00000 -0.01374 -0.01498 0.60110 D37 -2.70265 0.00550 0.00000 0.02652 0.02646 -2.67619 D38 3.00608 -0.00061 0.00000 0.04007 0.04048 3.04657 D39 -0.08156 0.00040 0.00000 0.04191 0.04107 -0.04049 D40 0.00550 0.00654 0.00000 0.00989 0.00923 0.01473 D41 -3.08214 0.00754 0.00000 0.01173 0.00982 -3.07233 D42 0.92579 -0.00953 0.00000 -0.05008 -0.04974 0.87605 D43 -0.21320 0.00043 0.00000 0.01244 0.01237 -0.20083 D44 2.90534 -0.00083 0.00000 0.01019 0.00851 2.91385 D45 0.18233 -0.00001 0.00000 -0.03253 -0.03174 0.15059 D46 -2.91431 0.00044 0.00000 -0.03244 -0.03272 -2.94703 D47 -0.55509 0.00159 0.00000 -0.01710 -0.01852 -0.57361 D48 -2.76937 0.01005 0.00000 0.03334 0.03230 -2.73707 D49 1.38528 0.01253 0.00000 0.03136 0.03048 1.41576 D50 -0.10236 -0.00189 0.00000 -0.04327 -0.04285 -0.14521 D51 -2.41032 0.00612 0.00000 0.02084 0.02122 -2.38910 D52 1.83182 0.00497 0.00000 0.00962 0.00952 1.84134 D53 2.28212 -0.00811 0.00000 -0.11764 -0.11779 2.16434 D54 -0.02584 -0.00010 0.00000 -0.05353 -0.05372 -0.07956 D55 -2.06688 -0.00125 0.00000 -0.06474 -0.06542 -2.13230 D56 -1.93561 -0.00942 0.00000 -0.11630 -0.11625 -2.05186 D57 2.03961 -0.00140 0.00000 -0.05218 -0.05218 1.98743 D58 -0.00143 -0.00256 0.00000 -0.06340 -0.06388 -0.06532 D59 0.26369 -0.00193 0.00000 0.08925 0.08927 0.35296 D60 -1.86907 0.00330 0.00000 0.08802 0.08698 -1.78208 D61 2.33384 -0.00080 0.00000 0.07960 0.07941 2.41325 Item Value Threshold Converged? Maximum Force 0.019733 0.000450 NO RMS Force 0.005571 0.000300 NO Maximum Displacement 0.192993 0.001800 NO RMS Displacement 0.058440 0.001200 NO Predicted change in Energy=-1.657612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.930400 6.225080 -1.698629 2 6 0 -4.336512 4.048437 -0.223322 3 6 0 -5.411215 4.933299 -0.343726 4 6 0 -5.184611 6.096056 -1.059093 5 1 0 -3.801120 7.120020 -2.336240 6 1 0 -4.526043 3.046912 0.190764 7 1 0 -6.400735 4.706698 0.077271 8 1 0 -5.962304 6.860789 -1.190700 9 6 0 -3.926695 4.777751 -2.922801 10 1 0 -2.874988 4.979064 -3.143477 11 6 0 -4.321462 3.543460 -2.346219 12 1 0 -3.717530 2.804189 -1.809270 13 6 0 -5.079298 5.232037 -3.758260 14 6 0 -5.730108 3.312154 -2.736495 15 8 0 -6.510222 2.384015 -2.585061 16 8 0 -5.207585 6.108143 -4.598402 17 8 0 -6.193988 4.417452 -3.492075 18 6 0 -2.671965 5.832224 -0.979715 19 1 0 -2.180995 6.599074 -0.348276 20 1 0 -1.978016 5.613675 -1.842193 21 6 0 -2.925322 4.520587 -0.239108 22 1 0 -2.492213 4.548548 0.786973 23 1 0 -2.390935 3.703170 -0.825627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.660682 0.000000 3 C 2.386897 1.397306 0.000000 4 C 1.413753 2.368655 1.383873 0.000000 5 H 1.106427 3.766390 3.368126 2.143281 0.000000 6 H 3.745043 1.100200 2.151200 3.360526 4.847832 7 H 3.400274 2.187391 1.098970 2.168086 4.290357 8 H 2.188779 3.389445 2.176300 1.098610 2.459712 9 C 1.895620 2.826135 2.979870 2.606471 2.417860 10 H 2.180375 3.395502 3.777983 3.305554 2.468409 11 C 2.786286 2.182183 2.670055 2.986213 3.614227 12 H 3.429292 2.108678 3.090226 3.681233 4.348687 13 C 2.558942 3.801108 3.443611 2.836040 2.687073 14 C 3.577884 2.966524 2.907774 3.295657 4.287312 15 O 4.711159 3.615678 3.567947 4.226710 5.461766 16 O 3.170736 4.913500 4.418597 3.539405 2.849459 17 O 3.407022 3.777715 3.284955 3.123452 3.790204 18 C 1.501609 2.554358 2.952294 2.527706 2.184851 19 H 2.241370 3.341798 3.634439 3.127298 2.616905 20 H 2.050909 3.260861 3.807253 3.335893 2.415961 21 C 2.458796 1.488165 2.522091 2.873824 3.452831 22 H 3.325260 2.161538 3.153900 3.612720 4.252078 23 H 3.080927 2.065732 3.296594 3.685787 3.993174 6 7 8 9 10 6 H 0.000000 7 H 2.506440 0.000000 8 H 4.303132 2.537731 0.000000 9 C 3.612382 3.889262 3.388647 0.000000 10 H 4.192417 4.783126 4.109227 1.093304 0.000000 11 C 2.593201 3.398501 3.877146 1.418366 2.188348 12 H 2.170885 3.791856 4.677354 2.275664 2.687018 13 C 4.547048 4.090657 3.166212 1.494275 2.302376 14 C 3.176314 3.211196 3.877655 2.331304 3.331056 15 O 3.475860 3.534807 4.720801 3.538170 4.501226 16 O 5.724661 5.024896 3.570506 2.493644 2.971975 17 O 4.268925 3.587010 3.364505 2.365270 3.384182 18 C 3.544797 4.035809 3.453809 2.542016 2.334731 19 H 4.290416 4.644177 3.882843 3.604562 3.304423 20 H 4.148930 4.905853 4.225433 2.379881 1.703123 21 C 2.217840 3.494744 3.950359 2.875950 2.940764 22 H 2.597468 3.975580 4.615104 3.984055 3.972442 23 H 2.454059 4.230932 4.781057 2.812725 2.689729 11 12 13 14 15 11 C 0.000000 12 H 1.095249 0.000000 13 C 2.327975 3.398149 0.000000 14 C 1.479899 2.273378 2.270133 0.000000 15 O 2.488379 2.928742 3.396346 1.221864 0.000000 16 O 3.526350 4.573361 1.220598 3.399600 4.429394 17 O 2.362880 3.401073 1.406036 1.416957 2.248898 18 C 3.134743 3.309133 3.725022 4.334659 5.403656 19 H 4.232039 4.347021 4.679416 5.394778 6.442991 20 H 3.167265 3.304572 3.665365 4.491655 5.614574 21 C 2.709963 2.457442 4.186908 3.945133 4.787478 22 H 3.764737 3.359265 5.274401 4.942414 5.674523 23 H 2.462649 1.880312 4.262049 3.867090 4.669507 16 17 18 19 20 16 O 0.000000 17 O 2.248419 0.000000 18 C 4.427234 4.551723 0.000000 19 H 5.240690 5.545003 1.108073 0.000000 20 H 4.274494 4.682678 1.128361 1.801111 0.000000 21 C 5.170348 4.612657 1.527442 2.210441 2.159192 22 H 6.229594 5.659556 2.191192 2.364383 2.882951 23 H 5.286893 4.699293 2.153042 2.942482 2.203165 21 22 23 21 C 0.000000 22 H 1.114095 0.000000 23 H 1.139185 1.823567 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 1.131375 1.237147 0.371433 2 6 0 1.395090 -1.404925 0.200736 3 6 0 0.867823 -0.903604 1.393685 4 6 0 0.786552 0.472993 1.509793 5 1 0 0.976583 2.329447 0.455697 6 1 0 1.319758 -2.485414 0.007578 7 1 0 0.501544 -1.565527 2.190827 8 1 0 0.404806 0.960213 2.417444 9 6 0 -0.146902 0.684414 -0.914594 10 1 0 0.399097 1.239243 -1.682295 11 6 0 -0.291452 -0.723678 -1.004835 12 1 0 0.287178 -1.443959 -1.593012 13 6 0 -1.362169 1.180588 -0.200596 14 6 0 -1.517925 -1.083445 -0.258891 15 8 0 -2.135813 -2.124795 -0.095312 16 8 0 -1.831699 2.293598 -0.025637 17 8 0 -2.074451 0.084917 0.318150 18 6 0 2.342873 0.878858 -0.440190 19 1 0 3.314900 1.310423 -0.129157 20 1 0 2.083110 1.325942 -1.443103 21 6 0 2.387083 -0.639341 -0.602049 22 1 0 3.420314 -1.029082 -0.454593 23 1 0 2.074331 -0.865078 -1.673950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698361 0.8774015 0.6632859 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 471.6366084926 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.007716 0.006428 -0.023686 Ang= -2.95 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) = -0.272758140943E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.006491047 0.005666469 -0.007389357 2 6 -0.005700139 -0.005044252 -0.006150982 3 6 -0.003914266 0.021562248 0.005465406 4 6 -0.010077473 -0.003175571 0.015887699 5 1 -0.000166351 0.001073900 -0.003893529 6 1 0.001848114 -0.001630326 0.003693605 7 1 -0.000334348 -0.002100275 -0.001224292 8 1 -0.001688124 -0.001817020 -0.003200646 9 6 0.000722295 0.027435986 0.007101425 10 1 0.001300763 -0.007014104 -0.025029730 11 6 -0.011534581 -0.002565766 0.037863005 12 1 0.001042122 -0.011336546 -0.024690739 13 6 0.001815537 -0.002706059 -0.010843028 14 6 0.001460148 -0.005570853 -0.001742837 15 8 -0.001529162 0.004501150 0.000625266 16 8 -0.003850163 0.001151661 0.002137673 17 8 0.005002104 -0.005284135 -0.002812525 18 6 -0.008869258 -0.020469205 -0.006209730 19 1 -0.007168331 0.005097928 0.003807647 20 1 0.017345985 0.004701908 0.010852189 21 6 0.010305175 -0.008646333 -0.007997525 22 1 -0.001653225 0.001132001 0.003783702 23 1 0.009152131 0.005037193 0.009967302 ------------------------------------------------------------------- Cartesian Forces: Max 0.037863005 RMS 0.009898278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019500567 RMS 0.004563488 Search for a saddle point. Step number 6 out of a maximum of 137 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 --- -0.30517 -0.00291 0.00365 0.00609 0.00834 Eigenvalues --- 0.01083 0.01279 0.01576 0.01625 0.02053 Eigenvalues --- 0.02108 0.02171 0.02742 0.02830 0.02977 Eigenvalues --- 0.03303 0.03744 0.04507 0.04578 0.04751 Eigenvalues --- 0.05462 0.06203 0.07297 0.07991 0.08576 Eigenvalues --- 0.09827 0.10077 0.10456 0.11026 0.11277 Eigenvalues --- 0.11820 0.14328 0.15017 0.16214 0.16785 Eigenvalues --- 0.19022 0.19193 0.20658 0.23345 0.24157 Eigenvalues --- 0.25726 0.27503 0.31470 0.33017 0.34844 Eigenvalues --- 0.35050 0.35919 0.36337 0.37074 0.38040 Eigenvalues --- 0.40289 0.40519 0.40917 0.41530 0.41960 Eigenvalues --- 0.46215 0.48901 0.49532 0.58685 0.68319 Eigenvalues --- 0.95556 0.97265 1.20340 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 -0.32902 -0.32156 0.26944 0.25819 0.23390 D36 A34 R7 D42 A20 1 0.22119 -0.21141 -0.20893 -0.17491 -0.16653 RFO step: Lambda0=3.100314165D-03 Lambda=-1.95997357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.05163800 RMS(Int)= 0.00285933 Iteration 2 RMS(Cart)= 0.00509159 RMS(Int)= 0.00119181 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00119178 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67161 0.01326 0.00000 0.00908 0.00901 2.68061 R2 2.09084 0.00309 0.00000 0.00572 0.00572 2.09656 R3 2.83763 0.00545 0.00000 0.00020 0.00002 2.83765 R4 2.64052 0.01183 0.00000 -0.02490 -0.02472 2.61580 R5 2.07908 0.00256 0.00000 -0.00199 -0.00199 2.07708 R6 2.81222 0.00809 0.00000 -0.00708 -0.00698 2.80524 R7 2.61514 -0.00771 0.00000 0.01228 0.01239 2.62753 R8 2.07675 0.00027 0.00000 0.00204 0.00204 2.07879 R9 2.07607 0.00031 0.00000 -0.00061 -0.00061 2.07546 R10 2.06604 0.00551 0.00000 0.02661 0.02744 2.09349 R11 2.68032 0.01950 0.00000 -0.00276 -0.00098 2.67935 R12 2.82377 0.00336 0.00000 0.02371 0.02449 2.84826 R13 3.21844 0.01011 0.00000 0.22410 0.22557 3.44401 R14 2.06972 -0.00208 0.00000 -0.00812 -0.00842 2.06130 R15 2.79660 -0.00114 0.00000 -0.01384 -0.01427 2.78234 R16 3.55327 0.00603 0.00000 0.09128 0.08972 3.64299 R17 2.30660 -0.00024 0.00000 -0.00061 -0.00061 2.30598 R18 2.65702 0.00014 0.00000 -0.00555 -0.00572 2.65130 R19 2.30899 -0.00237 0.00000 0.00027 0.00027 2.30926 R20 2.67766 -0.00095 0.00000 -0.00174 -0.00297 2.67469 R21 2.09395 0.00252 0.00000 0.00757 0.00757 2.10152 R22 2.13229 0.00808 0.00000 0.00329 0.00350 2.13580 R23 2.88645 0.00142 0.00000 -0.01143 -0.01209 2.87436 R24 2.10533 0.00287 0.00000 0.00704 0.00704 2.11237 R25 2.15275 -0.00032 0.00000 -0.01300 -0.01369 2.13905 A1 2.02436 -0.00006 0.00000 -0.00430 -0.00415 2.02020 A2 2.09790 -0.00594 0.00000 -0.01780 -0.01868 2.07922 A3 1.97099 0.00466 0.00000 0.00538 0.00548 1.97647 A4 2.06735 0.00235 0.00000 0.01623 0.01320 2.08055 A5 2.12647 -0.00162 0.00000 0.02558 0.02310 2.14956 A6 2.04448 -0.00191 0.00000 -0.00269 -0.00587 2.03861 A7 2.03832 0.00230 0.00000 0.01600 0.01616 2.05448 A8 2.12815 -0.00251 0.00000 -0.00798 -0.00818 2.11997 A9 2.11614 0.00013 0.00000 -0.00875 -0.00893 2.10721 A10 2.04406 0.00121 0.00000 -0.00116 -0.00127 2.04279 A11 2.10631 -0.00047 0.00000 0.00333 0.00324 2.10955 A12 2.13044 -0.00083 0.00000 -0.00396 -0.00408 2.12635 A13 2.10601 -0.00130 0.00000 0.01950 0.01455 2.12055 A14 2.18116 -0.00003 0.00000 -0.07286 -0.07475 2.10641 A15 1.85163 -0.00168 0.00000 -0.01910 -0.02158 1.83006 A16 2.00536 -0.01260 0.00000 -0.08487 -0.08339 1.92197 A17 2.25648 0.00193 0.00000 0.01369 0.01404 2.27052 A18 1.86893 -0.00197 0.00000 0.01688 0.01744 1.88637 A19 2.15155 -0.00071 0.00000 -0.02470 -0.02703 2.12452 A20 1.89947 -0.00336 0.00000 0.03475 0.03452 1.93399 A21 2.32419 0.00502 0.00000 -0.00041 -0.00107 2.32312 A22 1.90661 -0.00281 0.00000 0.00298 0.00412 1.91073 A23 2.05197 -0.00223 0.00000 -0.00203 -0.00267 2.04930 A24 2.33750 0.00375 0.00000 0.01458 0.01482 2.35232 A25 1.90744 -0.00036 0.00000 -0.00178 -0.00229 1.90515 A26 2.03712 -0.00343 0.00000 -0.01304 -0.01284 2.02428 A27 1.86850 0.00692 0.00000 0.00357 0.00303 1.87154 A28 2.05228 -0.00656 0.00000 -0.04797 -0.04807 2.00421 A29 1.77229 0.00290 0.00000 0.00960 0.00856 1.78085 A30 1.89419 0.00606 0.00000 0.03091 0.03106 1.92525 A31 1.87247 -0.00145 0.00000 0.01472 0.01574 1.88821 A32 1.97303 -0.00195 0.00000 -0.02324 -0.02369 1.94933 A33 1.88210 0.00193 0.00000 0.02546 0.02430 1.90641 A34 1.90953 -0.00015 0.00000 -0.01357 -0.01388 1.89564 A35 2.02070 -0.00438 0.00000 -0.01456 -0.01507 2.00563 A36 1.94640 -0.00317 0.00000 -0.02390 -0.02428 1.92213 A37 1.79532 0.00868 0.00000 0.05366 0.05500 1.85031 A38 1.93963 0.00228 0.00000 -0.00217 -0.00212 1.93751 A39 1.86369 -0.00152 0.00000 -0.00139 -0.00271 1.86097 A40 1.88581 -0.00121 0.00000 -0.00569 -0.00571 1.88010 A41 1.85609 -0.00393 0.00000 -0.00170 -0.00029 1.85580 D1 3.05270 0.00105 0.00000 0.05233 0.05236 3.10506 D2 -0.01631 0.00244 0.00000 0.07977 0.07970 0.06339 D3 -0.75668 0.00082 0.00000 0.02879 0.02878 -0.72790 D4 2.45749 0.00222 0.00000 0.05623 0.05612 2.51361 D5 -1.52575 0.00411 0.00000 0.04743 0.04774 -1.47801 D6 2.72112 0.00712 0.00000 0.04628 0.04616 2.76728 D7 0.74079 0.00141 0.00000 0.00210 0.00235 0.74314 D8 0.96683 0.00237 0.00000 0.02148 0.02160 0.98843 D9 -1.06948 0.00538 0.00000 0.02032 0.02002 -1.04946 D10 -3.04981 -0.00033 0.00000 -0.02386 -0.02379 -3.07360 D11 -2.96687 -0.00066 0.00000 0.07127 0.07181 -2.89506 D12 0.13886 -0.00327 0.00000 0.04836 0.04881 0.18767 D13 0.50127 0.00380 0.00000 -0.06622 -0.06687 0.43439 D14 -2.67619 0.00120 0.00000 -0.08913 -0.08987 -2.76606 D15 -0.45433 -0.00143 0.00000 0.09101 0.09026 -0.36407 D16 1.78624 -0.00501 0.00000 0.05285 0.05317 1.83941 D17 -2.47980 -0.00308 0.00000 0.06500 0.06520 -2.41460 D18 3.00975 0.00222 0.00000 -0.04805 -0.04855 2.96120 D19 -1.03286 -0.00136 0.00000 -0.08621 -0.08565 -1.11851 D20 0.98428 0.00057 0.00000 -0.07406 -0.07361 0.91067 D21 0.09515 -0.00116 0.00000 0.01864 0.01830 0.11345 D22 -3.12009 -0.00256 0.00000 -0.00888 -0.00900 -3.12910 D23 -3.01084 0.00148 0.00000 0.04137 0.04111 -2.96973 D24 0.05710 0.00009 0.00000 0.01385 0.01381 0.07091 D25 -1.50091 0.00198 0.00000 -0.01466 -0.01607 -1.51697 D26 2.27080 0.00852 0.00000 0.13372 0.13040 2.40121 D27 0.32856 -0.00241 0.00000 0.15310 0.15495 0.48351 D28 -2.69444 0.00483 0.00000 0.09919 0.10093 -2.59351 D29 2.94363 -0.00736 0.00000 0.00841 0.00822 2.95184 D30 -0.07937 -0.00012 0.00000 -0.04550 -0.04581 -0.12517 D31 -0.34673 -0.00580 0.00000 -0.11920 -0.11618 -0.46291 D32 2.76215 -0.00650 0.00000 -0.09786 -0.09318 2.66897 D33 -2.93266 -0.00005 0.00000 -0.00346 -0.00534 -2.93800 D34 0.17622 -0.00075 0.00000 0.01788 0.01766 0.19388 D35 -0.11230 0.00120 0.00000 -0.04166 -0.04034 -0.15264 D36 0.60110 0.01030 0.00000 -0.05989 -0.06101 0.54009 D37 -2.67619 0.00198 0.00000 0.00481 0.00250 -2.67369 D38 3.04657 -0.00061 0.00000 0.05355 0.05317 3.09974 D39 -0.04049 0.00058 0.00000 0.05982 0.06071 0.02022 D40 0.01473 0.00586 0.00000 0.00067 0.00149 0.01622 D41 -3.07233 0.00706 0.00000 0.00694 0.00903 -3.06330 D42 0.87605 -0.00318 0.00000 0.01925 0.01819 0.89424 D43 -0.20083 0.00010 0.00000 0.01760 0.01764 -0.18319 D44 2.91385 -0.00032 0.00000 0.03517 0.03656 2.95042 D45 0.15059 -0.00015 0.00000 -0.04703 -0.04735 0.10324 D46 -2.94703 0.00057 0.00000 -0.04289 -0.04231 -2.98935 D47 -0.57361 -0.00249 0.00000 0.00893 0.01006 -0.56355 D48 -2.73707 0.00418 0.00000 0.05208 0.05350 -2.68357 D49 1.41576 0.00624 0.00000 0.05691 0.05850 1.47426 D50 -0.14521 -0.00192 0.00000 -0.06010 -0.05943 -0.20464 D51 -2.38910 0.00431 0.00000 -0.01143 -0.01107 -2.40018 D52 1.84134 0.00543 0.00000 -0.00259 -0.00149 1.83985 D53 2.16434 -0.00724 0.00000 -0.11833 -0.11776 2.04658 D54 -0.07956 -0.00101 0.00000 -0.06966 -0.06940 -0.14896 D55 -2.13230 0.00011 0.00000 -0.06082 -0.05982 -2.19212 D56 -2.05186 -0.00892 0.00000 -0.09719 -0.09674 -2.14860 D57 1.98743 -0.00270 0.00000 -0.04852 -0.04838 1.93905 D58 -0.06532 -0.00158 0.00000 -0.03968 -0.03880 -0.10411 D59 0.35296 -0.00068 0.00000 0.05421 0.05492 0.40788 D60 -1.78208 0.00067 0.00000 0.04457 0.04504 -1.73704 D61 2.41325 -0.00054 0.00000 0.05091 0.05201 2.46526 Item Value Threshold Converged? Maximum Force 0.019501 0.000450 NO RMS Force 0.004563 0.000300 NO Maximum Displacement 0.203426 0.001800 NO RMS Displacement 0.055117 0.001200 NO Predicted change in Energy=-9.252203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.915781 6.229843 -1.679781 2 6 0 -4.330433 4.089207 -0.116231 3 6 0 -5.387138 4.969963 -0.270237 4 6 0 -5.165643 6.121231 -1.017779 5 1 0 -3.775806 7.139708 -2.299005 6 1 0 -4.527621 3.075501 0.260117 7 1 0 -6.385229 4.745644 0.134239 8 1 0 -5.952722 6.871269 -1.173295 9 6 0 -3.955246 4.800734 -2.944498 10 1 0 -2.909870 5.009951 -3.245655 11 6 0 -4.333867 3.544913 -2.406117 12 1 0 -3.747774 2.815359 -1.845698 13 6 0 -5.106305 5.204482 -3.829827 14 6 0 -5.727115 3.279580 -2.801431 15 8 0 -6.505622 2.351493 -2.640537 16 8 0 -5.247323 6.082121 -4.665849 17 8 0 -6.195396 4.350452 -3.599723 18 6 0 -2.668128 5.805017 -0.960239 19 1 0 -2.221413 6.581742 -0.301558 20 1 0 -1.955046 5.615976 -1.816488 21 6 0 -2.907984 4.503038 -0.211307 22 1 0 -2.447986 4.535795 0.806952 23 1 0 -2.384814 3.689813 -0.799733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.683085 0.000000 3 C 2.395622 1.384223 0.000000 4 C 1.418520 2.374760 1.390431 0.000000 5 H 1.109453 3.791789 3.379362 2.147203 0.000000 6 H 3.753322 1.099146 2.146865 3.364010 4.861287 7 H 3.404657 2.171596 1.100048 2.169511 4.296662 8 H 2.194786 3.389553 2.179533 1.098287 2.465409 9 C 1.908774 2.940430 3.038194 2.630783 2.433035 10 H 2.225299 3.557958 3.871895 3.359597 2.486334 11 C 2.812687 2.353688 2.775271 3.042491 3.639431 12 H 3.422638 2.225586 3.132397 3.691150 4.348134 13 C 2.662971 3.954315 3.578345 2.958305 2.803345 14 C 3.639104 3.133131 3.062665 3.401712 4.354380 15 O 4.761505 3.758087 3.704823 4.317385 5.522277 16 O 3.272832 5.050882 4.536281 3.649194 2.980906 17 O 3.523483 3.959930 3.481745 3.295829 3.914873 18 C 1.501618 2.533695 2.926847 2.518111 2.191038 19 H 2.212288 3.270328 3.552553 3.064887 2.591768 20 H 2.059127 3.296113 3.819357 3.346812 2.422757 21 C 2.480711 1.484472 2.523429 2.892399 3.473274 22 H 3.347844 2.143669 3.160293 3.637157 4.265025 23 H 3.093556 2.100505 3.306523 3.700317 4.010542 6 7 8 9 10 6 H 0.000000 7 H 2.501186 0.000000 8 H 4.300399 2.532783 0.000000 9 C 3.684237 3.922560 3.378488 0.000000 10 H 4.318525 4.855066 4.125304 1.107826 0.000000 11 C 2.714166 3.478973 3.899383 1.417848 2.208830 12 H 2.260595 3.821298 4.665225 2.278623 2.734629 13 C 4.647051 4.190466 3.248348 1.507235 2.281102 14 C 3.294467 3.346732 3.949930 2.339636 3.335924 15 O 3.584756 3.666857 4.784022 3.549027 4.512538 16 O 5.815744 5.110954 3.649421 2.504888 2.937718 17 O 4.393784 3.759612 3.507273 2.377045 3.369716 18 C 3.520971 4.017088 3.459891 2.569541 2.431809 19 H 4.234123 4.571493 3.842710 3.628127 3.407670 20 H 4.169466 4.918266 4.239207 2.436766 1.822491 21 C 2.209824 3.502784 3.975471 2.942060 3.076400 22 H 2.599301 3.999808 4.653922 4.051593 4.106311 23 H 2.468255 4.241509 4.794911 2.881045 2.828601 11 12 13 14 15 11 C 0.000000 12 H 1.090791 0.000000 13 C 2.319004 3.389733 0.000000 14 C 1.472350 2.246491 2.268976 0.000000 15 O 2.489121 2.907348 3.392940 1.222009 0.000000 16 O 3.518268 4.568767 1.220274 3.400073 4.427504 17 O 2.353481 3.379936 1.403009 1.415388 2.238775 18 C 3.158056 3.299655 3.813121 4.373239 5.429235 19 H 4.256051 4.347389 4.761107 5.426195 6.459124 20 H 3.208700 3.325385 3.762087 4.545038 5.660711 21 C 2.787174 2.494942 4.291658 4.019091 4.844925 22 H 3.855154 3.418464 5.386421 5.034997 5.755064 23 H 2.529876 1.927789 4.345366 3.917405 4.707517 16 17 18 19 20 16 O 0.000000 17 O 2.243691 0.000000 18 C 4.523337 4.639424 0.000000 19 H 5.334116 5.625753 1.112078 0.000000 20 H 4.378954 4.770959 1.130215 1.816224 0.000000 21 C 5.273420 4.723528 1.521046 2.191013 2.173323 22 H 6.338688 5.787591 2.186859 2.337955 2.879622 23 H 5.372517 4.774611 2.140120 2.939070 2.220044 21 22 23 21 C 0.000000 22 H 1.117821 0.000000 23 H 1.131939 1.816896 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 1.139163 1.271324 0.349369 2 6 0 1.552861 -1.376926 0.228663 3 6 0 1.027620 -0.875282 1.407029 4 6 0 0.875606 0.502809 1.512176 5 1 0 0.976449 2.364432 0.446967 6 1 0 1.469928 -2.452830 0.019681 7 1 0 0.687809 -1.541539 2.213711 8 1 0 0.476697 0.973941 2.420549 9 6 0 -0.208619 0.701997 -0.876506 10 1 0 0.234498 1.318588 -1.683192 11 6 0 -0.336010 -0.704343 -1.004076 12 1 0 0.258184 -1.414037 -1.581218 13 6 0 -1.468337 1.142100 -0.175666 14 6 0 -1.532304 -1.124563 -0.255670 15 8 0 -2.103900 -2.189225 -0.073799 16 8 0 -1.971792 2.235176 0.026293 17 8 0 -2.153009 0.016450 0.306590 18 6 0 2.324243 0.922496 -0.504305 19 1 0 3.287470 1.366634 -0.170159 20 1 0 2.045958 1.388590 -1.495617 21 6 0 2.428720 -0.585706 -0.671614 22 1 0 3.488688 -0.927218 -0.574864 23 1 0 2.086269 -0.819210 -1.724937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638674 0.8320717 0.6382517 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 467.7181370259 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.001130 -0.011408 -0.016407 Ang= -2.29 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) = -0.333898000517E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008082878 0.009238338 0.003848824 2 6 -0.003969848 -0.007267171 -0.008031075 3 6 -0.001264599 0.010520660 0.005662085 4 6 0.005287583 0.000463935 0.002027414 5 1 -0.000136095 -0.002355196 -0.003616569 6 1 0.001262030 -0.001680916 0.004388226 7 1 -0.000444971 -0.001481038 -0.001148407 8 1 -0.001458087 -0.001734900 -0.002968675 9 6 0.001394614 0.007364302 -0.005561102 10 1 -0.006050918 -0.004551996 -0.010884321 11 6 -0.005151431 0.007114758 0.029739217 12 1 0.002052764 -0.006141850 -0.016018372 13 6 0.002614197 0.002762710 0.000423051 14 6 0.001396728 -0.004286741 -0.001854450 15 8 -0.001217592 0.002379714 0.001401144 16 8 -0.002204549 0.000364753 0.001069060 17 8 0.003945126 -0.001162530 -0.003878351 18 6 -0.006041676 -0.012193971 -0.010841434 19 1 -0.004733945 0.003991121 0.001559396 20 1 0.012960335 0.002286907 0.011006399 21 6 0.005019764 -0.005116184 -0.006087363 22 1 -0.000795273 0.000996057 0.002585782 23 1 0.005618718 0.000489240 0.007179521 ------------------------------------------------------------------- Cartesian Forces: Max 0.029739217 RMS 0.006551612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018963129 RMS 0.003496284 Search for a saddle point. Step number 7 out of a maximum of 137 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 --- -0.30009 0.00145 0.00342 0.00768 0.00828 Eigenvalues --- 0.01082 0.01301 0.01612 0.01756 0.01932 Eigenvalues --- 0.02089 0.02310 0.02736 0.02828 0.02955 Eigenvalues --- 0.03311 0.03787 0.04569 0.04654 0.04739 Eigenvalues --- 0.05434 0.06194 0.07140 0.07995 0.08499 Eigenvalues --- 0.09781 0.10079 0.10443 0.10891 0.11239 Eigenvalues --- 0.11766 0.14190 0.14906 0.16234 0.16740 Eigenvalues --- 0.18970 0.19196 0.20724 0.23414 0.24137 Eigenvalues --- 0.25791 0.27478 0.31428 0.32950 0.34815 Eigenvalues --- 0.35055 0.35918 0.36345 0.37115 0.38178 Eigenvalues --- 0.40370 0.40575 0.40913 0.41605 0.41998 Eigenvalues --- 0.46191 0.48921 0.49494 0.58671 0.68346 Eigenvalues --- 0.95554 0.97266 1.21015 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.32312 0.31666 -0.27475 -0.26234 -0.23191 D36 A34 R7 D42 D6 1 -0.21894 0.21168 0.20921 0.16880 -0.16238 RFO step: Lambda0=2.536857895D-03 Lambda=-1.22834503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.04301302 RMS(Int)= 0.00348670 Iteration 2 RMS(Cart)= 0.00473351 RMS(Int)= 0.00053985 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00053982 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68061 -0.00331 0.00000 -0.06327 -0.06344 2.61717 R2 2.09656 0.00007 0.00000 0.00047 0.00047 2.09703 R3 2.83765 0.00522 0.00000 -0.00975 -0.00943 2.82821 R4 2.61580 0.00638 0.00000 -0.02190 -0.02189 2.59391 R5 2.07708 0.00283 0.00000 0.00519 0.00519 2.08227 R6 2.80524 0.00435 0.00000 -0.00103 -0.00113 2.80411 R7 2.62753 0.00014 0.00000 0.02893 0.02879 2.65632 R8 2.07879 0.00028 0.00000 0.00080 0.00080 2.07959 R9 2.07546 0.00028 0.00000 0.00328 0.00328 2.07874 R10 2.09349 -0.00283 0.00000 0.00498 0.00521 2.09870 R11 2.67935 0.00695 0.00000 -0.00948 -0.00894 2.67041 R12 2.84826 -0.00208 0.00000 -0.00758 -0.00767 2.84059 R13 3.44401 0.00500 0.00000 0.23744 0.23735 3.68136 R14 2.06130 -0.00143 0.00000 -0.00332 -0.00300 2.05830 R15 2.78234 -0.00004 0.00000 0.00538 0.00555 2.78789 R16 3.64299 -0.00042 0.00000 0.06416 0.06411 3.70710 R17 2.30598 -0.00022 0.00000 0.00097 0.00097 2.30695 R18 2.65130 -0.00173 0.00000 -0.00230 -0.00248 2.64882 R19 2.30926 -0.00085 0.00000 -0.00066 -0.00066 2.30860 R20 2.67469 0.00113 0.00000 0.00252 0.00252 2.67721 R21 2.10152 0.00181 0.00000 0.00723 0.00723 2.10875 R22 2.13580 0.00145 0.00000 -0.01033 -0.01055 2.12525 R23 2.87436 0.00271 0.00000 -0.00292 -0.00327 2.87109 R24 2.11237 0.00206 0.00000 0.00510 0.00510 2.11747 R25 2.13905 -0.00293 0.00000 -0.00352 -0.00354 2.13551 A1 2.02020 0.00051 0.00000 0.03351 0.03296 2.05316 A2 2.07922 -0.00247 0.00000 0.00777 0.00553 2.08475 A3 1.97647 0.00287 0.00000 0.01337 0.01218 1.98865 A4 2.08055 0.00298 0.00000 0.01295 0.01288 2.09343 A5 2.14956 -0.00314 0.00000 0.01205 0.01138 2.16094 A6 2.03861 -0.00030 0.00000 -0.01855 -0.01851 2.02011 A7 2.05448 0.00194 0.00000 0.01079 0.00955 2.06404 A8 2.11997 -0.00177 0.00000 -0.00128 -0.00147 2.11850 A9 2.10721 -0.00027 0.00000 -0.01242 -0.01237 2.09484 A10 2.04279 0.00196 0.00000 0.02017 0.01919 2.06198 A11 2.10955 -0.00098 0.00000 0.00482 0.00533 2.11488 A12 2.12635 -0.00109 0.00000 -0.02661 -0.02625 2.10011 A13 2.12055 -0.00063 0.00000 0.01206 0.01201 2.13257 A14 2.10641 -0.00176 0.00000 0.00349 0.00290 2.10931 A15 1.83006 0.00221 0.00000 0.01756 0.01689 1.84695 A16 1.92197 -0.01263 0.00000 -0.02833 -0.02863 1.89334 A17 2.27052 0.00396 0.00000 0.00786 0.00770 2.27822 A18 1.88637 -0.00281 0.00000 -0.00587 -0.00627 1.88010 A19 2.12452 -0.00148 0.00000 -0.00461 -0.00500 2.11951 A20 1.93399 -0.00407 0.00000 -0.00841 -0.00873 1.92525 A21 2.32312 0.00288 0.00000 0.01121 0.01147 2.33458 A22 1.91073 -0.00167 0.00000 -0.00476 -0.00528 1.90545 A23 2.04930 -0.00122 0.00000 -0.00647 -0.00621 2.04309 A24 2.35232 0.00174 0.00000 0.00547 0.00547 2.35778 A25 1.90515 -0.00043 0.00000 -0.00154 -0.00171 1.90345 A26 2.02428 -0.00129 0.00000 -0.00292 -0.00292 2.02136 A27 1.87154 0.00314 0.00000 0.00878 0.00812 1.87966 A28 2.00421 -0.00320 0.00000 -0.07165 -0.07143 1.93278 A29 1.78085 0.00198 0.00000 0.05158 0.05233 1.83318 A30 1.92525 0.00339 0.00000 0.04187 0.04149 1.96674 A31 1.88821 -0.00017 0.00000 0.01896 0.01975 1.90796 A32 1.94933 -0.00151 0.00000 -0.00012 0.00056 1.94990 A33 1.90641 -0.00018 0.00000 -0.03727 -0.03876 1.86764 A34 1.89564 -0.01218 0.00000 -0.04351 -0.04443 1.85122 A35 2.00563 -0.00184 0.00000 -0.02304 -0.02410 1.98153 A36 1.92213 -0.00058 0.00000 -0.02070 -0.02116 1.90097 A37 1.85031 0.00073 0.00000 0.04776 0.04846 1.89877 A38 1.93751 0.00000 0.00000 -0.00084 -0.00056 1.93695 A39 1.86097 0.00175 0.00000 -0.00214 -0.00252 1.85845 A40 1.88010 0.00020 0.00000 0.00387 0.00405 1.88415 A41 1.85580 -0.01896 0.00000 -0.02041 -0.02066 1.83515 D1 3.10506 -0.00076 0.00000 0.03119 0.03069 3.13575 D2 0.06339 0.00052 0.00000 0.05070 0.05001 0.11340 D3 -0.72790 0.00170 0.00000 0.11560 0.11553 -0.61236 D4 2.51361 0.00298 0.00000 0.13512 0.13486 2.64847 D5 -1.47801 0.00133 0.00000 -0.02563 -0.02602 -1.50403 D6 2.76728 0.00181 0.00000 -0.04681 -0.04591 2.72136 D7 0.74314 -0.00043 0.00000 -0.04820 -0.04877 0.69436 D8 0.98843 0.00292 0.00000 0.06437 0.06375 1.05219 D9 -1.04946 0.00340 0.00000 0.04319 0.04386 -1.00560 D10 -3.07360 0.00116 0.00000 0.04180 0.04100 -3.03260 D11 -2.89506 -0.00104 0.00000 0.01840 0.01814 -2.87692 D12 0.18767 -0.00294 0.00000 -0.03822 -0.03867 0.14900 D13 0.43439 0.00196 0.00000 -0.02116 -0.02217 0.41222 D14 -2.76606 0.00005 0.00000 -0.07778 -0.07898 -2.84504 D15 -0.36407 -0.00044 0.00000 0.07887 0.07789 -0.28618 D16 1.83941 -0.00241 0.00000 0.04193 0.04207 1.88149 D17 -2.41460 -0.00206 0.00000 0.06240 0.06260 -2.35199 D18 2.96120 0.00214 0.00000 0.03713 0.03612 2.99731 D19 -1.11851 0.00018 0.00000 0.00019 0.00031 -1.11820 D20 0.91067 0.00053 0.00000 0.02067 0.02083 0.93150 D21 0.11345 -0.00120 0.00000 -0.06417 -0.06509 0.04836 D22 -3.12910 -0.00248 0.00000 -0.08192 -0.08233 3.07176 D23 -2.96973 0.00075 0.00000 -0.00837 -0.00945 -2.97919 D24 0.07091 -0.00054 0.00000 -0.02612 -0.02670 0.04421 D25 -1.51697 -0.00235 0.00000 0.04353 0.04375 -1.47322 D26 2.40121 -0.00297 0.00000 -0.01239 -0.01208 2.38913 D27 0.48351 -0.00347 0.00000 -0.05282 -0.05298 0.43053 D28 -2.59351 0.00260 0.00000 -0.00515 -0.00520 -2.59871 D29 2.95184 -0.00426 0.00000 -0.00949 -0.00937 2.94247 D30 -0.12517 0.00181 0.00000 0.03818 0.03841 -0.08676 D31 -0.46291 -0.00134 0.00000 -0.01373 -0.01366 -0.47657 D32 2.66897 -0.00251 0.00000 -0.01708 -0.01702 2.65195 D33 -2.93800 -0.00107 0.00000 -0.06065 -0.06079 -2.99879 D34 0.19388 -0.00224 0.00000 -0.06400 -0.06415 0.12972 D35 -0.15264 0.00473 0.00000 -0.03576 -0.03592 -0.18856 D36 0.54009 0.00945 0.00000 0.05050 0.05055 0.59064 D37 -2.67369 0.00266 0.00000 -0.00275 -0.00277 -2.67646 D38 3.09974 -0.00073 0.00000 0.01951 0.01964 3.11938 D39 0.02022 -0.00105 0.00000 -0.00230 -0.00222 0.01800 D40 0.01622 0.00448 0.00000 0.06182 0.06161 0.07783 D41 -3.06330 0.00416 0.00000 0.04001 0.03975 -3.02354 D42 0.89424 -0.00429 0.00000 0.01209 0.01216 0.90640 D43 -0.18319 0.00151 0.00000 0.06417 0.06406 -0.11912 D44 2.95042 0.00058 0.00000 0.06153 0.06145 3.01187 D45 0.10324 -0.00032 0.00000 -0.03848 -0.03868 0.06456 D46 -2.98935 -0.00068 0.00000 -0.05603 -0.05615 -3.04549 D47 -0.56355 0.00395 0.00000 -0.01011 -0.00982 -0.57336 D48 -2.68357 0.00667 0.00000 0.03679 0.03567 -2.64790 D49 1.47426 0.00872 0.00000 0.04775 0.04651 1.52076 D50 -0.20464 0.00045 0.00000 -0.03794 -0.03807 -0.24270 D51 -2.40018 0.00274 0.00000 0.00970 0.00944 -2.39074 D52 1.83985 0.00148 0.00000 0.00676 0.00637 1.84621 D53 2.04658 -0.00229 0.00000 -0.10007 -0.10014 1.94644 D54 -0.14896 0.00000 0.00000 -0.05243 -0.05264 -0.20160 D55 -2.19212 -0.00126 0.00000 -0.05536 -0.05571 -2.24783 D56 -2.14860 -0.00357 0.00000 -0.10097 -0.10040 -2.24900 D57 1.93905 -0.00128 0.00000 -0.05333 -0.05289 1.88615 D58 -0.10411 -0.00254 0.00000 -0.05626 -0.05597 -0.16008 D59 0.40788 -0.00103 0.00000 -0.01018 -0.01002 0.39787 D60 -1.73704 -0.00020 0.00000 -0.00787 -0.00692 -1.74396 D61 2.46526 -0.00123 0.00000 -0.00776 -0.00703 2.45823 Item Value Threshold Converged? Maximum Force 0.018963 0.000450 NO RMS Force 0.003496 0.000300 NO Maximum Displacement 0.224332 0.001800 NO RMS Displacement 0.043807 0.001200 NO Predicted change in Energy=-6.020513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.900786 6.265440 -1.660772 2 6 0 -4.317276 4.099382 -0.087219 3 6 0 -5.361155 4.970798 -0.274525 4 6 0 -5.141750 6.112019 -1.065331 5 1 0 -3.738576 7.166503 -2.287839 6 1 0 -4.508887 3.087905 0.305669 7 1 0 -6.374162 4.737595 0.086684 8 1 0 -5.970856 6.798498 -1.292006 9 6 0 -3.962852 4.783788 -2.981064 10 1 0 -2.919375 4.994373 -3.297620 11 6 0 -4.340791 3.548827 -2.407535 12 1 0 -3.751273 2.809517 -1.866931 13 6 0 -5.127382 5.216025 -3.827571 14 6 0 -5.741833 3.286927 -2.788274 15 8 0 -6.537947 2.382015 -2.588806 16 8 0 -5.298364 6.119769 -4.630272 17 8 0 -6.204039 4.345684 -3.608329 18 6 0 -2.675531 5.799475 -0.938613 19 1 0 -2.295326 6.593215 -0.252566 20 1 0 -1.915585 5.609991 -1.745693 21 6 0 -2.889166 4.482744 -0.211365 22 1 0 -2.430122 4.509730 0.810451 23 1 0 -2.351227 3.692611 -0.814153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709491 0.000000 3 C 2.393837 1.372638 0.000000 4 C 1.384947 2.384778 1.405666 0.000000 5 H 1.109702 3.819012 3.392243 2.139009 0.000000 6 H 3.785948 1.101890 2.146689 3.380151 4.894346 7 H 3.391976 2.160634 1.100472 2.176010 4.299333 8 H 2.169177 3.386896 2.178873 1.100024 2.471879 9 C 1.985527 2.994724 3.052143 2.612285 2.491624 10 H 2.293044 3.614113 3.886122 3.342334 2.531579 11 C 2.851534 2.384855 2.759144 3.002166 3.669410 12 H 3.465294 2.269689 3.130274 3.671854 4.377288 13 C 2.702005 3.986653 3.569162 2.903960 2.846738 14 C 3.678622 3.159929 3.049470 3.363001 4.394836 15 O 4.785066 3.760142 3.666406 4.264185 5.551431 16 O 3.285175 5.067922 4.505175 3.568388 3.002596 17 O 3.575391 4.002345 3.495064 3.273414 3.972307 18 C 1.496626 2.512074 2.887957 2.489172 2.195277 19 H 2.160552 3.214782 3.468721 2.999044 2.560072 20 H 2.092331 3.286425 3.800638 3.335125 2.457631 21 C 2.510411 1.483871 2.520499 2.908252 3.497972 22 H 3.369320 2.129682 3.159227 3.665899 4.286012 23 H 3.120472 2.135239 3.314307 3.701843 4.020499 6 7 8 9 10 6 H 0.000000 7 H 2.499736 0.000000 8 H 4.296326 2.512123 0.000000 9 C 3.738555 3.902259 3.308180 0.000000 10 H 4.375484 4.843036 4.072946 1.110584 0.000000 11 C 2.757206 3.430582 3.802877 1.413118 2.214109 12 H 2.317686 3.796530 4.600984 2.276798 2.740898 13 C 4.689894 4.135788 3.105601 1.503175 2.281506 14 C 3.336503 3.281716 3.823924 2.332925 3.337825 15 O 3.604629 3.568449 4.637736 3.543092 4.518949 16 O 5.846280 5.031642 3.472310 2.507653 2.949926 17 O 4.446902 3.719632 3.381719 2.368189 3.362492 18 C 3.501720 3.982298 3.461517 2.619241 2.504509 19 H 4.183142 4.493920 3.825193 3.674149 3.495438 20 H 4.158631 4.898733 4.250130 2.529833 1.948091 21 C 2.199180 3.506989 4.003413 2.985743 3.128522 22 H 2.568590 4.016368 4.711219 4.098775 4.165393 23 H 2.505029 4.252941 4.793390 2.912646 2.860941 11 12 13 14 15 11 C 0.000000 12 H 1.089204 0.000000 13 C 2.326967 3.395448 0.000000 14 C 1.475288 2.244800 2.275765 0.000000 15 O 2.494355 2.910226 3.399389 1.221659 0.000000 16 O 3.530899 4.581192 1.220785 3.408022 4.435646 17 O 2.355543 3.377624 1.401696 1.416719 2.237615 18 C 3.161683 3.310415 3.833806 4.374512 5.414835 19 H 4.253953 4.363752 4.764227 5.407381 6.418104 20 H 3.250854 3.350687 3.847735 4.596061 5.700605 21 C 2.793310 2.506754 4.315583 4.025934 4.835172 22 H 3.863862 3.435773 5.411591 5.041181 5.740762 23 H 2.553019 1.961715 4.371329 3.944356 4.732408 16 17 18 19 20 16 O 0.000000 17 O 2.238748 0.000000 18 C 4.539845 4.657389 0.000000 19 H 5.329793 5.620550 1.115903 0.000000 20 H 4.474803 4.843421 1.124633 1.827665 0.000000 21 C 5.292526 4.748319 1.519313 2.192814 2.138389 22 H 6.357713 5.813346 2.186983 2.342880 2.830052 23 H 5.398099 4.803966 2.135308 2.954997 2.175751 21 22 23 21 C 0.000000 22 H 1.120517 0.000000 23 H 1.130063 1.820233 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 1.153716 1.306626 0.361659 2 6 0 1.588922 -1.365858 0.262844 3 6 0 1.022520 -0.846255 1.400093 4 6 0 0.822338 0.543387 1.468787 5 1 0 0.986970 2.402015 0.422959 6 1 0 1.533456 -2.448613 0.066052 7 1 0 0.631391 -1.498908 2.195141 8 1 0 0.311795 0.988854 2.335366 9 6 0 -0.239658 0.693683 -0.913146 10 1 0 0.198517 1.314668 -1.722947 11 6 0 -0.322775 -0.713980 -1.005226 12 1 0 0.269855 -1.421744 -1.583348 13 6 0 -1.484778 1.131588 -0.193806 14 6 0 -1.519912 -1.143017 -0.257388 15 8 0 -2.062192 -2.214559 -0.033375 16 8 0 -1.985675 2.219801 0.041169 17 8 0 -2.173069 0.000224 0.265563 18 6 0 2.332782 0.917608 -0.474019 19 1 0 3.272354 1.353915 -0.059195 20 1 0 2.131702 1.362387 -1.487201 21 6 0 2.446540 -0.585584 -0.663189 22 1 0 3.508153 -0.925184 -0.548268 23 1 0 2.125133 -0.800310 -1.725089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2656468 0.8315549 0.6352818 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 467.4653484905 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004481 0.003556 -0.004519 Ang= 0.84 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) = -0.394596768164E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006254265 0.019424117 0.008634754 2 6 -0.002860610 -0.008470439 -0.000559983 3 6 -0.000959315 0.004203885 0.002338793 4 6 -0.010063912 0.002378220 0.009075347 5 1 0.000017955 -0.004199256 -0.003687194 6 1 0.000161411 0.000096306 0.003667932 7 1 -0.000231996 -0.000628771 -0.000687622 8 1 -0.001216104 -0.001279257 -0.001839800 9 6 0.004358580 -0.019146961 -0.013042959 10 1 -0.008859819 -0.000363215 -0.002523884 11 6 -0.001266275 0.013695687 0.007874694 12 1 0.001672009 -0.004037602 -0.011264519 13 6 0.002396058 0.001574795 0.000596357 14 6 -0.001166706 -0.001647985 -0.000159230 15 8 0.000258591 0.002245271 0.000305010 16 8 -0.000714460 -0.000353635 0.001523233 17 8 0.001278028 -0.002364861 -0.001982084 18 6 -0.000087451 -0.007923702 -0.009664505 19 1 -0.001111593 0.001447912 0.001310048 20 1 0.009932622 0.005200960 0.005124498 21 6 -0.000055206 0.000687747 -0.003208182 22 1 0.000327073 0.000705057 0.000915164 23 1 0.001936854 -0.001244275 0.007254131 ------------------------------------------------------------------- Cartesian Forces: Max 0.019424117 RMS 0.005760872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023100546 RMS 0.004593178 Search for a saddle point. Step number 8 out of a maximum of 137 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 --- -0.32156 -0.00940 0.00415 0.00672 0.00899 Eigenvalues --- 0.01094 0.01209 0.01561 0.01691 0.01828 Eigenvalues --- 0.02154 0.02538 0.02763 0.02914 0.02962 Eigenvalues --- 0.03672 0.03748 0.04604 0.04616 0.04728 Eigenvalues --- 0.05415 0.06175 0.07468 0.07968 0.08540 Eigenvalues --- 0.09774 0.10092 0.10363 0.10875 0.11272 Eigenvalues --- 0.11939 0.14274 0.15044 0.16229 0.16758 Eigenvalues --- 0.18969 0.19266 0.20775 0.23363 0.24209 Eigenvalues --- 0.26070 0.27454 0.31439 0.32961 0.34875 Eigenvalues --- 0.35096 0.35917 0.36347 0.37110 0.38273 Eigenvalues --- 0.40357 0.40567 0.40920 0.41660 0.42073 Eigenvalues --- 0.46181 0.48903 0.49446 0.58742 0.68326 Eigenvalues --- 0.95553 0.97273 1.21475 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.32025 0.29825 -0.26993 -0.26525 -0.22844 R7 A34 D36 D6 D42 1 0.21001 0.20489 -0.19091 -0.16746 0.16583 RFO step: Lambda0=1.230358536D-03 Lambda=-2.37137845D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.03625033 RMS(Int)= 0.00337055 Iteration 2 RMS(Cart)= 0.00503163 RMS(Int)= 0.00076194 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00076193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61717 0.01178 0.00000 0.03901 0.03887 2.65604 R2 2.09703 -0.00132 0.00000 -0.00805 -0.00805 2.08899 R3 2.82821 0.00279 0.00000 -0.00031 -0.00021 2.82800 R4 2.59391 0.00526 0.00000 0.01777 0.01766 2.61157 R5 2.08227 0.00119 0.00000 0.00329 0.00329 2.08556 R6 2.80411 0.00547 0.00000 0.03240 0.03252 2.83663 R7 2.65632 0.00120 0.00000 -0.01364 -0.01390 2.64242 R8 2.07959 0.00012 0.00000 0.00189 0.00189 2.08148 R9 2.07874 0.00050 0.00000 0.00012 0.00012 2.07887 R10 2.09870 -0.00623 0.00000 -0.02465 -0.02449 2.07421 R11 2.67041 -0.00711 0.00000 -0.00418 -0.00413 2.66627 R12 2.84059 -0.00184 0.00000 -0.00745 -0.00761 2.83298 R13 3.68136 0.01196 0.00000 0.23489 0.23543 3.91679 R14 2.05830 0.00042 0.00000 -0.01376 -0.01426 2.04404 R15 2.78789 0.00037 0.00000 0.01253 0.01288 2.80077 R16 3.70710 0.00511 0.00000 0.07046 0.06997 3.77708 R17 2.30695 -0.00116 0.00000 0.00110 0.00110 2.30805 R18 2.64882 -0.00021 0.00000 0.00715 0.00676 2.65558 R19 2.30860 -0.00178 0.00000 -0.00078 -0.00078 2.30782 R20 2.67721 -0.00139 0.00000 -0.01300 -0.01305 2.66416 R21 2.10875 0.00146 0.00000 0.00783 0.00783 2.11658 R22 2.12525 0.00868 0.00000 -0.00497 -0.00489 2.12036 R23 2.87109 0.00497 0.00000 0.00243 0.00294 2.87403 R24 2.11747 0.00099 0.00000 0.00555 0.00555 2.12302 R25 2.13551 0.00458 0.00000 -0.02005 -0.02003 2.11548 A1 2.05316 0.00127 0.00000 0.02052 0.01870 2.07186 A2 2.08475 -0.00077 0.00000 0.01682 0.01591 2.10065 A3 1.98865 0.00100 0.00000 0.01549 0.01353 2.00218 A4 2.09343 0.00084 0.00000 0.00573 0.00510 2.09853 A5 2.16094 -0.00207 0.00000 -0.00894 -0.00892 2.15202 A6 2.02011 0.00083 0.00000 -0.00327 -0.00390 2.01620 A7 2.06404 0.00265 0.00000 0.01461 0.01456 2.07859 A8 2.11850 -0.00162 0.00000 -0.01357 -0.01370 2.10480 A9 2.09484 -0.00103 0.00000 -0.00397 -0.00415 2.09069 A10 2.06198 -0.00144 0.00000 -0.00318 -0.00338 2.05860 A11 2.11488 0.00105 0.00000 -0.00152 -0.00177 2.11311 A12 2.10011 0.00016 0.00000 0.00064 0.00039 2.10049 A13 2.13257 0.00288 0.00000 0.08300 0.08313 2.21570 A14 2.10931 -0.00176 0.00000 -0.05465 -0.05602 2.05329 A15 1.84695 0.00110 0.00000 0.00881 0.00857 1.85552 A16 1.89334 0.00577 0.00000 -0.02819 -0.02851 1.86483 A17 2.27822 -0.00149 0.00000 0.00395 -0.00024 2.27797 A18 1.88010 0.00098 0.00000 -0.00584 -0.00668 1.87341 A19 2.11951 0.00023 0.00000 -0.00984 -0.01119 2.10833 A20 1.92525 0.00222 0.00000 -0.01475 -0.01698 1.90827 A21 2.33458 0.00078 0.00000 0.00724 0.00749 2.34208 A22 1.90545 -0.00031 0.00000 0.00038 -0.00036 1.90509 A23 2.04309 -0.00046 0.00000 -0.00738 -0.00711 2.03598 A24 2.35778 0.00133 0.00000 -0.00316 -0.00322 2.35457 A25 1.90345 -0.00094 0.00000 0.00310 0.00317 1.90662 A26 2.02136 -0.00039 0.00000 0.00036 0.00031 2.02167 A27 1.87966 -0.00054 0.00000 0.00325 0.00233 1.88199 A28 1.93278 -0.00704 0.00000 -0.05541 -0.05574 1.87704 A29 1.83318 0.00947 0.00000 0.01444 0.01281 1.84599 A30 1.96674 0.00092 0.00000 0.00985 0.00974 1.97649 A31 1.90796 -0.00179 0.00000 0.01436 0.01485 1.92281 A32 1.94990 0.00271 0.00000 -0.01730 -0.01858 1.93132 A33 1.86764 -0.00385 0.00000 0.04049 0.04049 1.90814 A34 1.85122 0.01968 0.00000 -0.02431 -0.02494 1.82627 A35 1.98153 0.00088 0.00000 0.00161 0.00124 1.98277 A36 1.90097 -0.00413 0.00000 -0.00918 -0.00955 1.89141 A37 1.89877 0.00680 0.00000 0.00160 0.00076 1.89954 A38 1.93695 0.00194 0.00000 -0.02140 -0.02125 1.91570 A39 1.85845 -0.00275 0.00000 0.05260 0.05285 1.91130 A40 1.88415 -0.00271 0.00000 -0.02523 -0.02521 1.85894 A41 1.83515 0.02310 0.00000 -0.00529 -0.00490 1.83024 D1 3.13575 -0.00303 0.00000 -0.03991 -0.04031 3.09544 D2 0.11340 -0.00080 0.00000 -0.00112 -0.00138 0.11202 D3 -0.61236 -0.00009 0.00000 0.05725 0.05733 -0.55503 D4 2.64847 0.00215 0.00000 0.09604 0.09625 2.74473 D5 -1.50403 -0.00055 0.00000 0.01007 0.00961 -1.49442 D6 2.72136 -0.00029 0.00000 0.01280 0.01293 2.73429 D7 0.69436 -0.00181 0.00000 -0.04919 -0.04937 0.64499 D8 1.05219 0.00242 0.00000 0.10547 0.10523 1.15742 D9 -1.00560 0.00268 0.00000 0.10820 0.10855 -0.89705 D10 -3.03260 0.00116 0.00000 0.04621 0.04625 -2.98635 D11 -2.87692 -0.00290 0.00000 -0.04906 -0.04902 -2.92594 D12 0.14900 -0.00288 0.00000 -0.07828 -0.07823 0.07077 D13 0.41222 0.00038 0.00000 0.00576 0.00604 0.41826 D14 -2.84504 0.00040 0.00000 -0.02346 -0.02317 -2.86821 D15 -0.28618 -0.00237 0.00000 -0.00100 -0.00087 -0.28705 D16 1.88149 -0.00235 0.00000 -0.03469 -0.03453 1.84696 D17 -2.35199 -0.00408 0.00000 -0.06913 -0.06933 -2.42133 D18 2.99731 0.00077 0.00000 0.05099 0.05109 3.04841 D19 -1.11820 0.00079 0.00000 0.01731 0.01743 -1.10077 D20 0.93150 -0.00094 0.00000 -0.01714 -0.01737 0.91413 D21 0.04836 0.00056 0.00000 -0.03749 -0.03739 0.01097 D22 3.07176 -0.00159 0.00000 -0.07609 -0.07617 2.99559 D23 -2.97919 0.00059 0.00000 -0.00800 -0.00774 -2.98693 D24 0.04421 -0.00156 0.00000 -0.04660 -0.04653 -0.00231 D25 -1.47322 0.00554 0.00000 0.05847 0.05770 -1.41551 D26 2.38913 0.00153 0.00000 -0.00455 -0.00431 2.38482 D27 0.43053 -0.00378 0.00000 -0.11383 -0.11602 0.31451 D28 -2.59871 -0.00090 0.00000 0.00949 0.00706 -2.59165 D29 2.94247 -0.00146 0.00000 -0.08717 -0.08679 2.85568 D30 -0.08676 0.00142 0.00000 0.03615 0.03629 -0.05047 D31 -0.47657 0.00204 0.00000 -0.00297 -0.00436 -0.48093 D32 2.65195 0.00232 0.00000 0.02087 0.01883 2.67078 D33 -2.99879 -0.00227 0.00000 -0.08958 -0.08889 -3.08768 D34 0.12972 -0.00199 0.00000 -0.06575 -0.06570 0.06403 D35 -0.18856 -0.00474 0.00000 -0.01446 -0.01501 -0.20357 D36 0.59064 0.00218 0.00000 0.15316 0.15211 0.74276 D37 -2.67646 -0.00101 0.00000 0.01579 0.01540 -2.66106 D38 3.11938 -0.00065 0.00000 0.01373 0.01410 3.13347 D39 0.01800 -0.00048 0.00000 0.00369 0.00369 0.02168 D40 0.07783 0.00205 0.00000 0.12250 0.12199 0.19982 D41 -3.02354 0.00222 0.00000 0.11246 0.11158 -2.91197 D42 0.90640 0.00784 0.00000 -0.10871 -0.10752 0.79889 D43 -0.11912 0.00182 0.00000 0.06863 0.06849 -0.05064 D44 3.01187 0.00206 0.00000 0.08808 0.08721 3.09907 D45 0.06456 -0.00083 0.00000 -0.04575 -0.04560 0.01897 D46 -3.04549 -0.00074 0.00000 -0.05351 -0.05368 -3.09918 D47 -0.57336 -0.01069 0.00000 -0.07065 -0.07098 -0.64435 D48 -2.64790 -0.00674 0.00000 -0.02082 -0.02000 -2.66790 D49 1.52076 -0.00668 0.00000 -0.03225 -0.03144 1.48932 D50 -0.24270 0.00256 0.00000 0.02280 0.02268 -0.22003 D51 -2.39074 0.00585 0.00000 0.05018 0.05020 -2.34054 D52 1.84621 0.00966 0.00000 0.06097 0.06152 1.90773 D53 1.94644 -0.00399 0.00000 -0.05744 -0.05748 1.88896 D54 -0.20160 -0.00070 0.00000 -0.03006 -0.02995 -0.23155 D55 -2.24783 0.00311 0.00000 -0.01926 -0.01864 -2.26647 D56 -2.24900 -0.00705 0.00000 -0.02430 -0.02440 -2.27340 D57 1.88615 -0.00375 0.00000 0.00308 0.00312 1.88928 D58 -0.16008 0.00006 0.00000 0.01387 0.01444 -0.14564 D59 0.39787 0.00855 0.00000 0.04746 0.04856 0.44643 D60 -1.74396 0.00525 0.00000 0.01334 0.01346 -1.73051 D61 2.45823 0.00585 0.00000 0.02333 0.02398 2.48221 Item Value Threshold Converged? Maximum Force 0.023101 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.158523 0.001800 NO RMS Displacement 0.038663 0.001200 NO Predicted change in Energy=-1.161252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.875695 6.322582 -1.614882 2 6 0 -4.327854 4.090340 -0.110989 3 6 0 -5.362859 4.990782 -0.277852 4 6 0 -5.145533 6.142936 -1.039810 5 1 0 -3.703345 7.206456 -2.256027 6 1 0 -4.525125 3.088002 0.306627 7 1 0 -6.380628 4.744697 0.063944 8 1 0 -5.985761 6.803147 -1.301217 9 6 0 -3.954322 4.747070 -3.024734 10 1 0 -2.951007 5.013252 -3.381507 11 6 0 -4.339064 3.544872 -2.394322 12 1 0 -3.743027 2.784006 -1.908717 13 6 0 -5.125348 5.181206 -3.853992 14 6 0 -5.747705 3.279674 -2.771194 15 8 0 -6.555368 2.398040 -2.522504 16 8 0 -5.325176 6.105415 -4.627067 17 8 0 -6.195031 4.295119 -3.640877 18 6 0 -2.653322 5.800275 -0.927458 19 1 0 -2.320068 6.578248 -0.193832 20 1 0 -1.882189 5.672009 -1.732372 21 6 0 -2.879886 4.467647 -0.230450 22 1 0 -2.435678 4.498106 0.801006 23 1 0 -2.340271 3.658953 -0.785454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729294 0.000000 3 C 2.402706 1.381983 0.000000 4 C 1.405514 2.396760 1.398309 0.000000 5 H 1.105443 3.834238 3.402407 2.165679 0.000000 6 H 3.817914 1.103631 2.159627 3.395647 4.919775 7 H 3.403361 2.161636 1.101470 2.167672 4.313974 8 H 2.186711 3.394794 2.172544 1.100089 2.506739 9 C 2.115680 3.010105 3.096568 2.703211 2.588915 10 H 2.385447 3.666573 3.930675 3.402304 2.577375 11 C 2.921970 2.347609 2.760119 3.038920 3.718933 12 H 3.553232 2.297902 3.186446 3.742250 4.436244 13 C 2.806775 3.979454 3.589074 2.974047 2.945713 14 C 3.755099 3.122474 3.048401 3.399789 4.456952 15 O 4.838022 3.693386 3.630820 4.267349 5.596956 16 O 3.349838 5.044813 4.489932 3.591948 3.076436 17 O 3.687083 3.998548 3.533609 3.358783 4.074579 18 C 1.496513 2.528746 2.901526 2.518165 2.201134 19 H 2.122433 3.198086 3.433027 2.981346 2.561395 20 H 2.100265 3.333442 3.833375 3.369099 2.438309 21 C 2.519736 1.501080 2.537926 2.931691 3.504586 22 H 3.352444 2.139705 3.158331 3.665704 4.276400 23 H 3.184399 2.142775 3.341776 3.755578 4.074965 6 7 8 9 10 6 H 0.000000 7 H 2.499285 0.000000 8 H 4.303595 2.501360 0.000000 9 C 3.765142 3.927710 3.365221 0.000000 10 H 4.448232 4.868835 4.091584 1.097625 0.000000 11 C 2.745628 3.413303 3.810885 1.410931 2.248860 12 H 2.368932 3.833098 4.642457 2.267986 2.786744 13 C 4.696011 4.137208 3.144466 1.499148 2.231415 14 C 3.317291 3.253443 3.825227 2.331042 3.346535 15 O 3.549918 3.496720 4.606622 3.540568 4.535266 16 O 5.838338 4.997110 3.461860 2.508348 2.894982 17 O 4.452920 3.736612 3.436278 2.367418 3.332668 18 C 3.518954 3.998741 3.500085 2.683358 2.594297 19 H 4.158672 4.462791 3.835907 3.746732 3.606738 20 H 4.221341 4.931796 4.278396 2.611407 2.072674 21 C 2.213297 3.524006 4.030826 3.006745 3.198735 22 H 2.568773 4.020784 4.726061 4.123658 4.245510 23 H 2.508429 4.269052 4.841649 2.967075 2.991089 11 12 13 14 15 11 C 0.000000 12 H 1.081660 0.000000 13 C 2.329478 3.382524 0.000000 14 C 1.482104 2.237920 2.274995 0.000000 15 O 2.498732 2.904301 3.400563 1.221248 0.000000 16 O 3.537505 4.574317 1.221367 3.406993 4.437024 17 O 2.358258 3.360976 1.405272 1.409814 2.231481 18 C 3.174942 3.353835 3.880563 4.396362 5.417134 19 H 4.256743 4.400217 4.818515 5.410367 6.390197 20 H 3.316493 3.440113 3.906436 4.663114 5.760364 21 C 2.768223 2.529079 4.322190 4.011364 4.800620 22 H 3.839487 3.462644 5.419406 5.021425 5.694545 23 H 2.568393 1.998744 4.414729 3.962023 4.730147 16 17 18 19 20 16 O 0.000000 17 O 2.237496 0.000000 18 C 4.573732 4.708698 0.000000 19 H 5.376598 5.666580 1.120047 0.000000 20 H 4.518989 4.913127 1.122045 1.838508 0.000000 21 C 5.290744 4.759303 1.520871 2.183889 2.168331 22 H 6.355834 5.822737 2.174995 2.308692 2.846473 23 H 5.445441 4.839145 2.168739 2.978709 2.271319 21 22 23 21 C 0.000000 22 H 1.123455 0.000000 23 H 1.119465 1.797258 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 1.234096 1.326819 0.392640 2 6 0 1.544435 -1.381003 0.249675 3 6 0 1.015272 -0.840573 1.406307 4 6 0 0.856170 0.545609 1.498240 5 1 0 1.072623 2.419602 0.434537 6 1 0 1.492341 -2.468662 0.069999 7 1 0 0.596923 -1.492507 2.189380 8 1 0 0.313754 0.987766 2.347050 9 6 0 -0.270869 0.696530 -0.954178 10 1 0 0.132389 1.368439 -1.722748 11 6 0 -0.325003 -0.712511 -1.003158 12 1 0 0.214285 -1.415343 -1.623791 13 6 0 -1.499119 1.139786 -0.217720 14 6 0 -1.528290 -1.134821 -0.247918 15 8 0 -2.047594 -2.208073 0.016468 16 8 0 -1.975604 2.228095 0.065624 17 8 0 -2.204993 0.008084 0.224752 18 6 0 2.364248 0.894592 -0.487979 19 1 0 3.313883 1.268608 -0.026667 20 1 0 2.190139 1.396875 -1.476101 21 6 0 2.423855 -0.611305 -0.692359 22 1 0 3.480506 -0.970574 -0.563660 23 1 0 2.129915 -0.857780 -1.744049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519387 0.8227265 0.6313259 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 465.9090714905 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001004 -0.001790 0.003885 Ang= 0.50 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) = -0.463486055592E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020539580 0.012747834 0.022902274 2 6 0.000471128 0.006530059 0.001308918 3 6 0.007209119 -0.015024089 0.007182495 4 6 0.024650483 0.010795463 -0.014303567 5 1 -0.001072386 -0.004105980 -0.003150776 6 1 0.000351849 0.001839496 0.000691596 7 1 0.000161905 -0.000301098 0.000071968 8 1 0.000692588 -0.000086760 -0.000646265 9 6 -0.006594961 -0.026785761 -0.011368140 10 1 -0.000664390 -0.000157216 0.004637276 11 6 0.001282218 0.020811569 -0.008674558 12 1 0.004527057 -0.005823658 -0.004724304 13 6 -0.001398463 0.003842799 0.003421230 14 6 -0.001415537 -0.001500561 0.002050668 15 8 0.000743253 0.000762820 0.000343599 16 8 0.000496642 -0.002568247 0.001331247 17 8 0.000436505 0.000782097 -0.002438309 18 6 -0.010084227 -0.004287787 -0.008879745 19 1 0.002600409 -0.000304984 0.000537945 20 1 0.007727476 0.001824511 0.005320824 21 6 -0.012089158 0.002004998 0.003030241 22 1 -0.000925977 0.000710750 0.000771753 23 1 0.003434047 -0.001706254 0.000583632 ------------------------------------------------------------------- Cartesian Forces: Max 0.026785761 RMS 0.008049380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025075664 RMS 0.005179714 Search for a saddle point. Step number 9 out of a maximum of 137 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 --- -0.31238 0.00057 0.00517 0.00711 0.00900 Eigenvalues --- 0.01160 0.01230 0.01558 0.01687 0.01917 Eigenvalues --- 0.02237 0.02533 0.02751 0.02900 0.03083 Eigenvalues --- 0.03670 0.03751 0.04603 0.04607 0.04721 Eigenvalues --- 0.05566 0.06341 0.07490 0.08251 0.08592 Eigenvalues --- 0.09690 0.09977 0.10308 0.10987 0.11269 Eigenvalues --- 0.12062 0.14364 0.14991 0.16252 0.16734 Eigenvalues --- 0.19025 0.19329 0.21121 0.23711 0.24457 Eigenvalues --- 0.26279 0.27712 0.31468 0.32955 0.34884 Eigenvalues --- 0.35092 0.35924 0.36347 0.37079 0.38537 Eigenvalues --- 0.40358 0.40575 0.40903 0.41704 0.42210 Eigenvalues --- 0.46251 0.48881 0.49453 0.58735 0.68346 Eigenvalues --- 0.95551 0.97269 1.20926 Eigenvectors required to have negative eigenvalues: A41 A16 R11 R1 R13 1 0.30799 0.27575 -0.26364 -0.25253 0.23296 R4 R7 A34 R16 D47 1 -0.22082 0.20243 0.18774 0.17805 -0.17300 RFO step: Lambda0=6.216899059D-03 Lambda=-1.24855256D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06532053 RMS(Int)= 0.00913726 Iteration 2 RMS(Cart)= 0.02068233 RMS(Int)= 0.00208862 Iteration 3 RMS(Cart)= 0.00022053 RMS(Int)= 0.00208178 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00208178 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65604 -0.02508 0.00000 -0.07754 -0.07733 2.57870 R2 2.08899 -0.00162 0.00000 -0.00410 -0.00410 2.08489 R3 2.82800 -0.00254 0.00000 -0.00772 -0.00757 2.82043 R4 2.61157 -0.01085 0.00000 0.01069 0.01018 2.62175 R5 2.08556 -0.00147 0.00000 -0.00184 -0.00184 2.08372 R6 2.83663 -0.01045 0.00000 -0.01974 -0.01969 2.81695 R7 2.64242 0.01137 0.00000 0.00861 0.00830 2.65072 R8 2.08148 -0.00006 0.00000 -0.00130 -0.00130 2.08018 R9 2.07887 -0.00043 0.00000 0.00290 0.00290 2.08176 R10 2.07421 0.00018 0.00000 0.00032 0.00112 2.07533 R11 2.66627 -0.01754 0.00000 0.00036 -0.00006 2.66621 R12 2.83298 -0.00084 0.00000 -0.00761 -0.00819 2.82479 R13 3.91679 0.00920 0.00000 0.20137 0.20260 4.11939 R14 2.04404 0.00595 0.00000 0.00668 0.00528 2.04933 R15 2.80077 0.00045 0.00000 0.01548 0.01607 2.81684 R16 3.77708 0.00606 0.00000 0.06684 0.06565 3.84272 R17 2.30805 -0.00287 0.00000 -0.00107 -0.00107 2.30698 R18 2.65558 -0.00113 0.00000 0.00417 0.00379 2.65937 R19 2.30782 -0.00097 0.00000 -0.00003 -0.00003 2.30779 R20 2.66416 0.00055 0.00000 0.00265 0.00298 2.66715 R21 2.11658 0.00091 0.00000 0.00917 0.00917 2.12575 R22 2.12036 0.00490 0.00000 -0.01006 -0.01054 2.10982 R23 2.87403 -0.00104 0.00000 -0.00784 -0.00694 2.86710 R24 2.12302 0.00036 0.00000 0.00532 0.00532 2.12834 R25 2.11548 0.00942 0.00000 0.00799 0.00866 2.12414 A1 2.07186 0.00071 0.00000 0.02681 0.02720 2.09906 A2 2.10065 -0.00153 0.00000 -0.03356 -0.03519 2.06547 A3 2.00218 0.00189 0.00000 0.02413 0.02462 2.02680 A4 2.09853 0.00122 0.00000 0.01128 0.00795 2.10648 A5 2.15202 -0.00263 0.00000 -0.05417 -0.05762 2.09440 A6 2.01620 0.00116 0.00000 0.01749 0.01387 2.03007 A7 2.07859 0.00083 0.00000 -0.00816 -0.00986 2.06874 A8 2.10480 -0.00075 0.00000 0.00386 0.00455 2.10935 A9 2.09069 -0.00009 0.00000 0.00217 0.00296 2.09365 A10 2.05860 0.00102 0.00000 0.01746 0.01653 2.07513 A11 2.11311 -0.00129 0.00000 -0.00270 -0.00221 2.11090 A12 2.10049 0.00010 0.00000 -0.01697 -0.01659 2.08391 A13 2.21570 -0.00239 0.00000 -0.01020 -0.01340 2.20229 A14 2.05329 0.00261 0.00000 0.02656 0.02786 2.08115 A15 1.85552 0.00205 0.00000 0.00644 0.00800 1.86352 A16 1.86483 0.00999 0.00000 -0.04310 -0.04405 1.82078 A17 2.27797 -0.00327 0.00000 -0.02719 -0.03806 2.23991 A18 1.87341 0.00266 0.00000 -0.00406 -0.00591 1.86751 A19 2.10833 0.00064 0.00000 -0.00755 -0.01102 2.09731 A20 1.90827 0.00278 0.00000 -0.05601 -0.06874 1.83953 A21 2.34208 0.00028 0.00000 0.00643 0.00695 2.34902 A22 1.90509 -0.00013 0.00000 0.00195 0.00091 1.90600 A23 2.03598 -0.00014 0.00000 -0.00835 -0.00783 2.02815 A24 2.35457 0.00035 0.00000 -0.00851 -0.00889 2.34568 A25 1.90662 -0.00152 0.00000 -0.00229 -0.00162 1.90500 A26 2.02167 0.00118 0.00000 0.01115 0.01076 2.03243 A27 1.88199 -0.00294 0.00000 0.00076 0.00047 1.88246 A28 1.87704 -0.00512 0.00000 -0.00375 -0.00413 1.87291 A29 1.84599 0.00839 0.00000 0.04463 0.04458 1.89058 A30 1.97649 0.00196 0.00000 0.00615 0.00483 1.98131 A31 1.92281 -0.00153 0.00000 -0.02845 -0.02831 1.89450 A32 1.93132 0.00250 0.00000 -0.01376 -0.01296 1.91835 A33 1.90814 -0.00603 0.00000 -0.00368 -0.00395 1.90419 A34 1.82627 0.01635 0.00000 -0.06634 -0.06839 1.75788 A35 1.98277 0.00012 0.00000 0.00722 0.00477 1.98754 A36 1.89141 -0.00357 0.00000 -0.00674 -0.00599 1.88542 A37 1.89954 0.00738 0.00000 0.01063 0.01014 1.90967 A38 1.91570 0.00233 0.00000 -0.00730 -0.00612 1.90959 A39 1.91130 -0.00542 0.00000 -0.00079 0.00080 1.91209 A40 1.85894 -0.00084 0.00000 -0.00364 -0.00423 1.85471 A41 1.83024 0.02308 0.00000 -0.01776 -0.02123 1.80902 D1 3.09544 -0.00279 0.00000 -0.10341 -0.10315 2.99229 D2 0.11202 -0.00166 0.00000 -0.08610 -0.08609 0.02593 D3 -0.55503 0.00009 0.00000 -0.05836 -0.05863 -0.61367 D4 2.74473 0.00122 0.00000 -0.04105 -0.04157 2.70316 D5 -1.49442 -0.00124 0.00000 0.04859 0.04924 -1.44518 D6 2.73429 -0.00123 0.00000 0.06072 0.06148 2.79577 D7 0.64499 -0.00044 0.00000 0.03247 0.03302 0.67801 D8 1.15742 0.00126 0.00000 0.09355 0.09358 1.25100 D9 -0.89705 0.00126 0.00000 0.10568 0.10582 -0.79123 D10 -2.98635 0.00206 0.00000 0.07743 0.07736 -2.90899 D11 -2.92594 -0.00047 0.00000 -0.02835 -0.02746 -2.95341 D12 0.07077 -0.00056 0.00000 -0.04503 -0.04468 0.02609 D13 0.41826 0.00087 0.00000 0.12436 0.12399 0.54226 D14 -2.86821 0.00079 0.00000 0.10768 0.10678 -2.76143 D15 -0.28705 -0.00134 0.00000 -0.13982 -0.13874 -0.42579 D16 1.84696 -0.00087 0.00000 -0.14923 -0.14774 1.69922 D17 -2.42133 0.00014 0.00000 -0.15150 -0.15062 -2.57195 D18 3.04841 -0.00009 0.00000 0.00647 0.00647 3.05488 D19 -1.10077 0.00038 0.00000 -0.00294 -0.00252 -1.10329 D20 0.91413 0.00139 0.00000 -0.00521 -0.00540 0.90872 D21 0.01097 0.00062 0.00000 -0.01840 -0.01931 -0.00834 D22 2.99559 -0.00063 0.00000 -0.03427 -0.03481 2.96078 D23 -2.98693 0.00076 0.00000 -0.00200 -0.00241 -2.98934 D24 -0.00231 -0.00049 0.00000 -0.01787 -0.01790 -0.02022 D25 -1.41551 0.00481 0.00000 0.05419 0.05874 -1.35677 D26 2.38482 -0.00034 0.00000 0.00794 0.01082 2.39564 D27 0.31451 -0.00335 0.00000 -0.21213 -0.20966 0.10484 D28 -2.59165 -0.00375 0.00000 -0.02038 -0.02177 -2.61342 D29 2.85568 0.00172 0.00000 -0.16298 -0.15925 2.69644 D30 -0.05047 0.00133 0.00000 0.02876 0.02865 -0.02183 D31 -0.48093 0.00199 0.00000 -0.00687 -0.00659 -0.48752 D32 2.67078 0.00089 0.00000 -0.01211 -0.01153 2.65925 D33 -3.08768 -0.00053 0.00000 -0.03660 -0.03679 -3.12447 D34 0.06403 -0.00163 0.00000 -0.04185 -0.04172 0.02230 D35 -0.20357 -0.00668 0.00000 -0.03799 -0.03815 -0.24171 D36 0.74276 0.00013 0.00000 0.30811 0.30342 1.04617 D37 -2.66106 0.00070 0.00000 0.09445 0.09395 -2.56711 D38 3.13347 -0.00013 0.00000 0.00911 0.00861 -3.14110 D39 0.02168 -0.00059 0.00000 -0.00702 -0.00695 0.01473 D40 0.19982 0.00019 0.00000 0.18171 0.18258 0.38240 D41 -2.91197 -0.00027 0.00000 0.16558 0.16702 -2.74495 D42 0.79889 0.00475 0.00000 -0.21924 -0.21640 0.58249 D43 -0.05064 0.00146 0.00000 0.03778 0.03761 -0.01303 D44 3.09907 0.00057 0.00000 0.03348 0.03360 3.13268 D45 0.01897 -0.00045 0.00000 -0.01978 -0.01963 -0.00066 D46 -3.09918 -0.00080 0.00000 -0.03215 -0.03171 -3.13089 D47 -0.64435 -0.01004 0.00000 0.00468 0.00308 -0.64126 D48 -2.66790 -0.00785 0.00000 -0.00126 -0.00165 -2.66955 D49 1.48932 -0.00606 0.00000 0.03646 0.03409 1.52341 D50 -0.22003 0.00183 0.00000 0.05993 0.06132 -0.15871 D51 -2.34054 0.00464 0.00000 0.06900 0.07025 -2.27029 D52 1.90773 0.00745 0.00000 0.07806 0.07840 1.98613 D53 1.88896 -0.00161 0.00000 0.04938 0.04997 1.93893 D54 -0.23155 0.00120 0.00000 0.05845 0.05891 -0.17265 D55 -2.26647 0.00401 0.00000 0.06751 0.06705 -2.19942 D56 -2.27340 -0.00587 0.00000 0.00265 0.00457 -2.26883 D57 1.88928 -0.00306 0.00000 0.01171 0.01350 1.90277 D58 -0.14564 -0.00025 0.00000 0.02077 0.02164 -0.12399 D59 0.44643 0.00625 0.00000 0.03022 0.03288 0.47931 D60 -1.73051 0.00475 0.00000 0.01461 0.01949 -1.71102 D61 2.48221 0.00534 0.00000 0.02575 0.02869 2.51090 Item Value Threshold Converged? Maximum Force 0.025076 0.000450 NO RMS Force 0.005180 0.000300 NO Maximum Displacement 0.306847 0.001800 NO RMS Displacement 0.080607 0.001200 NO Predicted change in Energy=-6.489605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864674 6.329366 -1.640255 2 6 0 -4.364844 4.043761 -0.243590 3 6 0 -5.360473 5.005033 -0.340916 4 6 0 -5.093249 6.175243 -1.066705 5 1 0 -3.674518 7.168868 -2.330396 6 1 0 -4.586867 3.042495 0.161412 7 1 0 -6.383761 4.795175 0.006309 8 1 0 -5.918110 6.867201 -1.299878 9 6 0 -3.945782 4.761246 -3.037077 10 1 0 -2.953458 5.030381 -3.423003 11 6 0 -4.281132 3.569668 -2.360090 12 1 0 -3.621306 2.774447 -2.030999 13 6 0 -5.163159 5.184368 -3.794334 14 6 0 -5.708487 3.276779 -2.674380 15 8 0 -6.488187 2.390934 -2.360127 16 8 0 -5.427424 6.111620 -4.543146 17 8 0 -6.205153 4.272630 -3.542502 18 6 0 -2.674300 5.786335 -0.922129 19 1 0 -2.367763 6.551145 -0.156297 20 1 0 -1.843581 5.668625 -1.658712 21 6 0 -2.931323 4.452523 -0.246270 22 1 0 -2.580709 4.500966 0.822937 23 1 0 -2.316004 3.654025 -0.743530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724855 0.000000 3 C 2.383181 1.387370 0.000000 4 C 1.364591 2.398189 1.402701 0.000000 5 H 1.103276 3.820681 3.388607 2.144062 0.000000 6 H 3.817209 1.102658 2.168491 3.402764 4.905960 7 H 3.377974 2.168663 1.100783 2.172871 4.293554 8 H 2.149818 3.391194 2.167542 1.101622 2.487302 9 C 2.101593 2.914441 3.054516 2.682990 2.523812 10 H 2.386602 3.615812 3.910707 3.382537 2.507359 11 C 2.882280 2.170563 2.702280 3.020166 3.650083 12 H 3.584600 2.314916 3.294935 3.829085 4.404930 13 C 2.763538 3.813932 3.463697 2.902875 2.880522 14 C 3.713132 2.881385 2.924557 3.371087 4.404964 15 O 4.786677 3.423471 3.490339 4.235539 5.544932 16 O 3.303994 4.887873 4.346004 3.493045 3.014417 17 O 3.650554 3.784434 3.391173 3.314489 4.032556 18 C 1.492508 2.520897 2.857231 2.454275 2.212477 19 H 2.119449 3.206700 3.373553 2.898003 2.610728 20 H 2.126438 3.316553 3.813852 3.341777 2.460533 21 C 2.517316 1.490663 2.492989 2.883540 3.503492 22 H 3.325497 2.128298 3.055441 3.561854 4.272896 23 H 3.218687 2.144663 3.355013 3.764847 4.088744 6 7 8 9 10 6 H 0.000000 7 H 2.514909 0.000000 8 H 4.305340 2.493241 0.000000 9 C 3.687198 3.899626 3.367934 0.000000 10 H 4.412227 4.856180 4.082980 1.098217 0.000000 11 C 2.594100 3.394519 3.831119 1.410897 2.241915 12 H 2.410565 3.983104 4.749788 2.250522 2.733666 13 C 4.535158 4.010764 3.102288 1.494816 2.245969 14 C 3.058535 3.153983 3.850237 2.332878 3.350484 15 O 3.224548 3.375099 4.635308 3.541251 4.537697 16 O 5.679694 4.831682 3.366075 2.507392 2.923064 17 O 4.225051 3.591520 3.441447 2.366211 3.340956 18 C 3.515769 3.950253 3.439952 2.672168 2.627502 19 H 4.163651 4.386127 3.743345 3.740692 3.650635 20 H 4.211298 4.914107 4.262292 2.672541 2.179887 21 C 2.212513 3.478582 3.982670 2.985472 3.228939 22 H 2.566987 3.900851 4.609084 4.102546 4.295024 23 H 2.519863 4.290819 4.858929 3.023653 3.079006 11 12 13 14 15 11 C 0.000000 12 H 1.084457 0.000000 13 C 2.332871 3.360711 0.000000 14 C 1.490606 2.241117 2.278283 0.000000 15 O 2.502101 2.911085 3.408214 1.221232 0.000000 16 O 3.541361 4.550787 1.220799 3.406993 4.442330 17 O 2.365187 3.347456 1.407280 1.411393 2.240290 18 C 3.092451 3.346324 3.847902 4.309820 5.304934 19 H 4.172157 4.398787 4.787237 5.312500 6.256366 20 H 3.292295 3.416895 3.976806 4.657254 5.727793 21 C 2.658882 2.545049 4.255050 3.871787 4.622751 22 H 3.726985 3.494090 5.334349 4.849006 5.463746 23 H 2.545999 2.033482 4.444733 3.921663 4.649290 16 17 18 19 20 16 O 0.000000 17 O 2.233391 0.000000 18 C 4.560402 4.650224 0.000000 19 H 5.366484 5.602105 1.124899 0.000000 20 H 4.621702 4.951846 1.116470 1.819577 0.000000 21 C 5.238918 4.649245 1.517201 2.174835 2.158027 22 H 6.284333 5.678538 2.169376 2.281990 2.839960 23 H 5.491611 4.831397 2.169566 2.956488 2.262600 21 22 23 21 C 0.000000 22 H 1.126268 0.000000 23 H 1.124048 1.800332 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 1.229357 1.346924 0.343796 2 6 0 1.362436 -1.373478 0.262938 3 6 0 0.912887 -0.755337 1.420782 4 6 0 0.843833 0.645380 1.448928 5 1 0 1.053951 2.434657 0.286456 6 1 0 1.266466 -2.464316 0.133641 7 1 0 0.474814 -1.343883 2.241409 8 1 0 0.332314 1.144864 2.287042 9 6 0 -0.251038 0.699175 -0.999908 10 1 0 0.154259 1.349097 -1.786938 11 6 0 -0.266041 -0.711603 -1.010377 12 1 0 0.186531 -1.383808 -1.731048 13 6 0 -1.463073 1.137833 -0.242923 14 6 0 -1.465734 -1.140440 -0.236593 15 8 0 -1.948157 -2.221871 0.062042 16 8 0 -1.943729 2.220446 0.052492 17 8 0 -2.162266 0.003303 0.209192 18 6 0 2.365054 0.820573 -0.469055 19 1 0 3.316497 1.158118 0.027150 20 1 0 2.312055 1.280185 -1.485152 21 6 0 2.361946 -0.690361 -0.606779 22 1 0 3.381760 -1.091949 -0.347575 23 1 0 2.176796 -0.969979 -1.679634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571897 0.8657687 0.6546606 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 469.4503268600 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.014531 0.006050 0.003816 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) = -0.483673222437E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029632119 0.006633413 -0.009403742 2 6 0.002132977 0.001147483 -0.000279986 3 6 -0.004102549 0.004264086 -0.000150331 4 6 -0.036366130 -0.006251235 0.014895808 5 1 0.000662419 -0.000063762 -0.001207610 6 1 -0.000313899 0.000695331 -0.000197815 7 1 0.000021490 -0.000075865 -0.000042887 8 1 -0.000984054 0.000340510 0.000319069 9 6 -0.001475314 -0.002981086 -0.006304556 10 1 -0.001970687 -0.001224881 0.001773173 11 6 -0.007821637 0.004844081 -0.001712702 12 1 0.004263883 -0.005762277 -0.004418265 13 6 0.000185352 -0.000020185 0.000945205 14 6 0.000522660 -0.000273376 -0.000487656 15 8 0.000679838 0.001968259 -0.001070484 16 8 0.000630337 -0.000643859 0.000106517 17 8 0.001204190 -0.002191820 0.001928723 18 6 0.001590238 0.001088423 -0.002316978 19 1 0.001431518 -0.000799304 -0.000320550 20 1 0.006333532 0.001380032 0.000168908 21 6 0.002369860 -0.002763001 0.006104478 22 1 -0.000445556 0.000498825 -0.000222228 23 1 0.001819415 0.000190208 0.001893909 ------------------------------------------------------------------- Cartesian Forces: Max 0.036366130 RMS 0.006578544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036456836 RMS 0.004155786 Search for a saddle point. Step number 10 out of a maximum of 137 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 --- -0.31023 -0.00111 0.00401 0.00675 0.00905 Eigenvalues --- 0.01139 0.01350 0.01538 0.01666 0.01936 Eigenvalues --- 0.02259 0.02513 0.02727 0.02863 0.03110 Eigenvalues --- 0.03645 0.03770 0.04478 0.04606 0.04724 Eigenvalues --- 0.05499 0.06318 0.07498 0.08213 0.08578 Eigenvalues --- 0.09394 0.09866 0.10285 0.11105 0.11280 Eigenvalues --- 0.12088 0.14435 0.14784 0.16239 0.16693 Eigenvalues --- 0.18973 0.19305 0.20713 0.23652 0.24461 Eigenvalues --- 0.26750 0.28240 0.31466 0.32934 0.34862 Eigenvalues --- 0.35109 0.35902 0.36341 0.37050 0.38697 Eigenvalues --- 0.40392 0.40562 0.40857 0.41765 0.42531 Eigenvalues --- 0.46136 0.48793 0.49310 0.58651 0.68249 Eigenvalues --- 0.95552 0.97267 1.20703 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R13 1 0.29813 0.26730 -0.26515 -0.26323 0.23234 R4 R7 A34 R16 D47 1 -0.22230 0.20424 0.19941 0.17648 -0.17464 RFO step: Lambda0=1.470852062D-05 Lambda=-1.17864152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.04252993 RMS(Int)= 0.00289377 Iteration 2 RMS(Cart)= 0.00393539 RMS(Int)= 0.00139620 Iteration 3 RMS(Cart)= 0.00002098 RMS(Int)= 0.00139614 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00139614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57870 0.03646 0.00000 0.10188 0.10188 2.68059 R2 2.08489 0.00082 0.00000 -0.00467 -0.00467 2.08021 R3 2.82043 0.00343 0.00000 -0.00201 -0.00193 2.81850 R4 2.62175 0.00588 0.00000 0.00830 0.00813 2.62988 R5 2.08372 -0.00064 0.00000 -0.00441 -0.00441 2.07931 R6 2.81695 0.00437 0.00000 -0.01019 -0.01013 2.80681 R7 2.65072 -0.00437 0.00000 -0.01479 -0.01497 2.63575 R8 2.08018 -0.00002 0.00000 0.00051 0.00051 2.08069 R9 2.08176 0.00088 0.00000 -0.00369 -0.00369 2.07808 R10 2.07533 -0.00067 0.00000 -0.01056 -0.01039 2.06494 R11 2.66621 -0.00178 0.00000 -0.01425 -0.01475 2.65146 R12 2.82479 -0.00195 0.00000 -0.01196 -0.01209 2.81270 R13 4.11939 0.00485 0.00000 0.12472 0.12611 4.24550 R14 2.04933 0.00570 0.00000 0.00105 0.00045 2.04977 R15 2.81684 -0.00198 0.00000 -0.00421 -0.00411 2.81272 R16 3.84272 0.00591 0.00000 0.17382 0.17252 4.01525 R17 2.30698 -0.00069 0.00000 -0.00094 -0.00094 2.30604 R18 2.65937 0.00010 0.00000 0.00508 0.00502 2.66440 R19 2.30779 -0.00214 0.00000 -0.00153 -0.00153 2.30626 R20 2.66715 -0.00252 0.00000 -0.00247 -0.00233 2.66482 R21 2.12575 -0.00037 0.00000 0.00306 0.00306 2.12881 R22 2.10982 0.00493 0.00000 0.00005 0.00041 2.11023 R23 2.86710 0.00396 0.00000 0.01445 0.01506 2.88216 R24 2.12834 -0.00033 0.00000 0.00061 0.00061 2.12895 R25 2.12414 0.00430 0.00000 -0.00186 -0.00212 2.12202 A1 2.09906 0.00036 0.00000 0.00380 0.00311 2.10217 A2 2.06547 0.00124 0.00000 0.00055 0.00065 2.06612 A3 2.02680 -0.00097 0.00000 0.01587 0.01536 2.04217 A4 2.10648 -0.00402 0.00000 -0.00475 -0.00485 2.10163 A5 2.09440 0.00672 0.00000 0.00389 0.00360 2.09800 A6 2.03007 -0.00271 0.00000 -0.00953 -0.00969 2.02037 A7 2.06874 -0.00047 0.00000 -0.00198 -0.00223 2.06651 A8 2.10935 0.00019 0.00000 -0.00470 -0.00463 2.10472 A9 2.09365 0.00027 0.00000 0.00362 0.00359 2.09724 A10 2.07513 -0.00523 0.00000 -0.01943 -0.01944 2.05568 A11 2.11090 0.00319 0.00000 -0.00659 -0.00663 2.10427 A12 2.08391 0.00201 0.00000 0.02509 0.02510 2.10901 A13 2.20229 -0.00110 0.00000 -0.04351 -0.04826 2.15403 A14 2.08115 0.00150 0.00000 0.06974 0.07186 2.15301 A15 1.86352 -0.00021 0.00000 0.01407 0.01427 1.87779 A16 1.82078 0.00778 0.00000 0.07297 0.07252 1.89330 A17 2.23991 -0.00256 0.00000 -0.06378 -0.06650 2.17341 A18 1.86751 0.00082 0.00000 -0.00341 -0.00367 1.86383 A19 2.09731 0.00161 0.00000 0.02378 0.02067 2.11798 A20 1.83953 0.00135 0.00000 -0.02867 -0.03633 1.80320 A21 2.34902 -0.00015 0.00000 0.01001 0.01017 2.35920 A22 1.90600 -0.00056 0.00000 -0.01170 -0.01213 1.89388 A23 2.02815 0.00071 0.00000 0.00176 0.00193 2.03008 A24 2.34568 0.00134 0.00000 0.00741 0.00740 2.35308 A25 1.90500 -0.00046 0.00000 -0.00254 -0.00265 1.90235 A26 2.03243 -0.00087 0.00000 -0.00468 -0.00468 2.02775 A27 1.88246 0.00042 0.00000 0.00440 0.00411 1.88657 A28 1.87291 -0.00043 0.00000 0.00090 0.00110 1.87401 A29 1.89058 0.00278 0.00000 0.05306 0.05261 1.94318 A30 1.98131 -0.00193 0.00000 -0.00695 -0.00730 1.97402 A31 1.89450 -0.00140 0.00000 -0.02926 -0.02957 1.86493 A32 1.91835 0.00108 0.00000 -0.00052 -0.00057 1.91778 A33 1.90419 -0.00010 0.00000 -0.01763 -0.01724 1.88695 A34 1.75788 0.00704 0.00000 -0.07355 -0.07221 1.68567 A35 1.98754 0.00026 0.00000 0.00229 0.00138 1.98892 A36 1.88542 -0.00207 0.00000 -0.00748 -0.00763 1.87779 A37 1.90967 0.00394 0.00000 -0.02027 -0.02014 1.88953 A38 1.90959 0.00177 0.00000 -0.00170 -0.00077 1.90882 A39 1.91209 -0.00369 0.00000 0.01453 0.01457 1.92666 A40 1.85471 -0.00021 0.00000 0.01315 0.01300 1.86771 A41 1.80902 0.01372 0.00000 0.02331 0.01910 1.82812 D1 2.99229 -0.00055 0.00000 -0.05078 -0.05064 2.94165 D2 0.02593 -0.00047 0.00000 -0.04716 -0.04702 -0.02109 D3 -0.61367 0.00070 0.00000 0.00137 0.00150 -0.61217 D4 2.70316 0.00079 0.00000 0.00499 0.00512 2.70828 D5 -1.44518 -0.00132 0.00000 -0.01048 -0.01058 -1.45576 D6 2.79577 -0.00089 0.00000 -0.00412 -0.00405 2.79173 D7 0.67801 -0.00148 0.00000 -0.01491 -0.01513 0.66289 D8 1.25100 0.00020 0.00000 0.03657 0.03672 1.28772 D9 -0.79123 0.00063 0.00000 0.04293 0.04325 -0.74798 D10 -2.90899 0.00003 0.00000 0.03214 0.03217 -2.87682 D11 -2.95341 -0.00022 0.00000 0.02136 0.02138 -2.93202 D12 0.02609 -0.00021 0.00000 0.00020 0.00034 0.02643 D13 0.54226 0.00033 0.00000 0.05726 0.05744 0.59970 D14 -2.76143 0.00034 0.00000 0.03610 0.03639 -2.72504 D15 -0.42579 -0.00222 0.00000 -0.07100 -0.07136 -0.49715 D16 1.69922 -0.00128 0.00000 -0.07706 -0.07692 1.62230 D17 -2.57195 -0.00058 0.00000 -0.07622 -0.07607 -2.64802 D18 3.05488 -0.00132 0.00000 -0.03742 -0.03771 3.01717 D19 -1.10329 -0.00039 0.00000 -0.04348 -0.04327 -1.14657 D20 0.90872 0.00032 0.00000 -0.04264 -0.04242 0.86630 D21 -0.00834 0.00011 0.00000 -0.02218 -0.02185 -0.03019 D22 2.96078 0.00016 0.00000 -0.02889 -0.02875 2.93203 D23 -2.98934 0.00011 0.00000 -0.00042 -0.00011 -2.98945 D24 -0.02022 0.00016 0.00000 -0.00714 -0.00701 -0.02723 D25 -1.35677 0.00242 0.00000 0.05297 0.05488 -1.30189 D26 2.39564 0.00202 0.00000 -0.03716 -0.03597 2.35967 D27 0.10484 -0.00029 0.00000 -0.17809 -0.17406 -0.06921 D28 -2.61342 -0.00053 0.00000 -0.07654 -0.07620 -2.68962 D29 2.69644 0.00061 0.00000 -0.07783 -0.07448 2.62195 D30 -0.02183 0.00038 0.00000 0.02372 0.02337 0.00155 D31 -0.48752 0.00017 0.00000 0.02833 0.03046 -0.45706 D32 2.65925 -0.00037 0.00000 0.01191 0.01568 2.67493 D33 -3.12447 0.00026 0.00000 -0.02286 -0.02408 3.13464 D34 0.02230 -0.00028 0.00000 -0.03928 -0.03887 -0.01656 D35 -0.24171 -0.00308 0.00000 -0.02123 -0.02221 -0.26393 D36 1.04617 -0.00095 0.00000 0.19484 0.19054 1.23671 D37 -2.56711 -0.00103 0.00000 0.07229 0.07003 -2.49708 D38 -3.14110 -0.00040 0.00000 0.01593 0.01494 -3.12617 D39 0.01473 -0.00038 0.00000 -0.00130 -0.00074 0.01399 D40 0.38240 0.00058 0.00000 0.13226 0.13407 0.51647 D41 -2.74495 0.00060 0.00000 0.11503 0.11839 -2.62655 D42 0.58249 0.00035 0.00000 -0.18892 -0.18889 0.39359 D43 -0.01303 0.00003 0.00000 0.03854 0.03830 0.02527 D44 3.13268 -0.00040 0.00000 0.02547 0.02663 -3.12388 D45 -0.00066 0.00022 0.00000 -0.02346 -0.02378 -0.02444 D46 -3.13089 0.00021 0.00000 -0.03732 -0.03628 3.11602 D47 -0.64126 -0.00346 0.00000 0.00949 0.00858 -0.63269 D48 -2.66955 -0.00370 0.00000 -0.00444 -0.00436 -2.67391 D49 1.52341 -0.00411 0.00000 0.02378 0.02243 1.54584 D50 -0.15871 -0.00016 0.00000 0.04020 0.04018 -0.11853 D51 -2.27029 0.00104 0.00000 0.04950 0.04961 -2.22068 D52 1.98613 0.00237 0.00000 0.02641 0.02589 2.01202 D53 1.93893 -0.00124 0.00000 0.03631 0.03632 1.97525 D54 -0.17265 -0.00004 0.00000 0.04561 0.04574 -0.12690 D55 -2.19942 0.00129 0.00000 0.02252 0.02203 -2.17739 D56 -2.26883 -0.00236 0.00000 -0.01033 -0.00975 -2.27858 D57 1.90277 -0.00116 0.00000 -0.00103 -0.00032 1.90245 D58 -0.12399 0.00017 0.00000 -0.02412 -0.02404 -0.14803 D59 0.47931 0.00318 0.00000 0.06447 0.06631 0.54562 D60 -1.71102 0.00267 0.00000 0.06553 0.06857 -1.64245 D61 2.51090 0.00261 0.00000 0.05263 0.05417 2.56507 Item Value Threshold Converged? Maximum Force 0.036457 0.000450 NO RMS Force 0.004156 0.000300 NO Maximum Displacement 0.241650 0.001800 NO RMS Displacement 0.043162 0.001200 NO Predicted change in Energy=-6.930355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826512 6.341938 -1.643896 2 6 0 -4.361018 4.053012 -0.278412 3 6 0 -5.364690 5.014380 -0.350236 4 6 0 -5.111503 6.185791 -1.063748 5 1 0 -3.635456 7.149420 -2.367247 6 1 0 -4.582362 3.043842 0.100130 7 1 0 -6.385424 4.785549 -0.006645 8 1 0 -5.926274 6.880601 -1.314081 9 6 0 -3.972703 4.748336 -3.066355 10 1 0 -2.962870 5.008165 -3.393097 11 6 0 -4.281551 3.566009 -2.376881 12 1 0 -3.569321 2.777490 -2.158875 13 6 0 -5.202397 5.186309 -3.781491 14 6 0 -5.710053 3.261726 -2.663617 15 8 0 -6.487729 2.384579 -2.324117 16 8 0 -5.495093 6.124410 -4.504977 17 8 0 -6.224999 4.249119 -3.528739 18 6 0 -2.647353 5.794487 -0.912861 19 1 0 -2.339038 6.562608 -0.148678 20 1 0 -1.776375 5.650420 -1.596696 21 6 0 -2.934807 4.464256 -0.224383 22 1 0 -2.641583 4.534356 0.861120 23 1 0 -2.315151 3.646032 -0.679899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718350 0.000000 3 C 2.408725 1.391670 0.000000 4 C 1.418505 2.393476 1.394778 0.000000 5 H 1.100802 3.804920 3.408369 2.192351 0.000000 6 H 3.806622 1.100323 2.167461 3.392115 4.882658 7 H 3.413351 2.169952 1.101052 2.168183 4.326968 8 H 2.192700 3.393803 2.174202 1.099672 2.535600 9 C 2.141104 2.899464 3.063610 2.715433 2.523428 10 H 2.363162 3.545194 3.876568 3.380724 2.467734 11 C 2.906907 2.155703 2.716295 3.045717 3.641204 12 H 3.610629 2.406217 3.390900 3.897967 4.377393 13 C 2.792464 3.776751 3.439391 2.897128 2.882568 14 C 3.751701 2.852232 2.922807 3.386442 4.416554 15 O 4.817205 3.389908 3.474662 4.234588 5.553470 16 O 3.319227 4.841557 4.302447 3.463086 3.013102 17 O 3.699360 3.752001 3.380627 3.326673 4.057899 18 C 1.491486 2.524264 2.882540 2.499585 2.219781 19 H 2.120602 3.225416 3.404733 2.943792 2.635735 20 H 2.164136 3.312093 3.851521 3.419610 2.509369 21 C 2.517111 1.485300 2.494555 2.899349 3.506121 22 H 3.308552 2.118179 3.018794 3.540178 4.271849 23 H 3.237500 2.124239 3.358681 3.797011 4.106589 6 7 8 9 10 6 H 0.000000 7 H 2.509179 0.000000 8 H 4.304278 2.511862 0.000000 9 C 3.647412 3.896721 3.381339 0.000000 10 H 4.322494 4.819906 4.075547 1.092719 0.000000 11 C 2.549260 3.395818 3.849828 1.403090 2.202596 12 H 2.490040 4.073676 4.806706 2.206915 2.620496 13 C 4.476784 3.976132 3.079405 1.488418 2.279927 14 C 2.992901 3.136505 3.868365 2.321765 3.336047 15 O 3.153098 3.338533 4.642156 3.530386 4.522229 16 O 5.615157 4.777053 3.307501 2.506170 2.982354 17 O 4.161687 3.566321 3.452339 2.352840 3.352020 18 C 3.512330 3.976476 3.477347 2.736516 2.620958 19 H 4.180445 4.421691 3.785174 3.804377 3.651262 20 H 4.188918 4.951726 4.337611 2.792402 2.246623 21 C 2.199391 3.472376 3.996878 3.038871 3.215179 22 H 2.562686 3.851293 4.585363 4.152436 4.292562 23 H 2.472109 4.280057 4.889256 3.107688 3.104253 11 12 13 14 15 11 C 0.000000 12 H 1.084694 0.000000 13 C 2.333722 3.332001 0.000000 14 C 1.488430 2.252106 2.282844 0.000000 15 O 2.503154 2.949371 3.409649 1.220421 0.000000 16 O 3.542160 4.518260 1.220302 3.410539 4.441600 17 O 2.360171 3.330892 1.409937 1.410160 2.235318 18 C 3.127311 3.391880 3.889366 4.342828 5.326125 19 H 4.209258 4.458880 4.826009 5.346446 6.276950 20 H 3.351025 3.432846 4.089787 4.724193 5.778556 21 C 2.693291 2.643870 4.279760 3.885605 4.621384 22 H 3.756573 3.614921 5.341971 4.843435 5.436922 23 H 2.598630 2.124778 4.508716 3.950720 4.658876 16 17 18 19 20 16 O 0.000000 17 O 2.236632 0.000000 18 C 4.595843 4.693669 0.000000 19 H 5.397226 5.646038 1.126519 0.000000 20 H 4.744642 5.048434 1.116685 1.801509 0.000000 21 C 5.256869 4.668021 1.525171 2.182603 2.152253 22 H 6.282181 5.673896 2.176000 2.285833 2.834616 23 H 5.557482 4.875091 2.186432 2.964655 2.269001 21 22 23 21 C 0.000000 22 H 1.126593 0.000000 23 H 1.122924 1.808429 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 1.277285 1.353246 0.303769 2 6 0 1.315433 -1.364664 0.273166 3 6 0 0.879684 -0.735536 1.435520 4 6 0 0.836559 0.658373 1.459221 5 1 0 1.090635 2.432846 0.197042 6 1 0 1.179721 -2.448690 0.142087 7 1 0 0.416906 -1.317250 2.247778 8 1 0 0.321151 1.192683 2.270482 9 6 0 -0.268708 0.690284 -1.020888 10 1 0 0.207558 1.287337 -1.802382 11 6 0 -0.281343 -0.712749 -1.020035 12 1 0 0.120413 -1.331679 -1.815068 13 6 0 -1.453040 1.151235 -0.246117 14 6 0 -1.479954 -1.131448 -0.243218 15 8 0 -1.963286 -2.204090 0.081214 16 8 0 -1.913291 2.237206 0.066892 17 8 0 -2.171161 0.018891 0.189798 18 6 0 2.411789 0.781545 -0.477633 19 1 0 3.365343 1.112889 0.022357 20 1 0 2.433834 1.187086 -1.517843 21 6 0 2.372719 -0.740741 -0.562886 22 1 0 3.363375 -1.159273 -0.227262 23 1 0 2.220416 -1.069275 -1.625819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557871 0.8596596 0.6524040 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 468.7724941367 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005271 0.002138 0.006593 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) = -0.498528712479E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018485880 -0.007172886 0.007600764 2 6 0.000396298 -0.003205693 -0.004029024 3 6 -0.004403930 0.006087112 -0.003642252 4 6 0.018717287 0.000444445 -0.007708451 5 1 -0.000796585 0.000944578 0.001160474 6 1 -0.001402645 -0.001187020 0.001073933 7 1 0.000027825 0.000098714 0.000297203 8 1 0.000768575 0.000359146 0.000554890 9 6 0.005464975 0.013499703 0.001416398 10 1 -0.000986832 0.001693926 -0.005122346 11 6 -0.007687855 -0.003295146 0.005303148 12 1 0.002178056 -0.006355741 0.001836429 13 6 0.001560751 -0.003356426 -0.000986378 14 6 -0.000816937 -0.000920432 -0.000104506 15 8 -0.000104993 -0.000229008 -0.000572691 16 8 0.000193187 0.000002369 0.000101971 17 8 -0.000405626 0.001120339 0.001216348 18 6 -0.002965275 -0.002723193 0.001929982 19 1 -0.000243275 -0.001123226 0.000104933 20 1 0.002182947 0.002338034 -0.003576722 21 6 0.002651683 0.001139000 0.002972124 22 1 0.000752386 0.000476566 -0.000934453 23 1 0.003405864 0.001364839 0.001108224 ------------------------------------------------------------------- Cartesian Forces: Max 0.018717287 RMS 0.004590403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020532236 RMS 0.002997438 Search for a saddle point. Step number 11 out of a maximum of 137 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 --- -0.30860 -0.00558 0.00424 0.00766 0.00935 Eigenvalues --- 0.01132 0.01384 0.01532 0.01658 0.01972 Eigenvalues --- 0.02270 0.02497 0.02701 0.02844 0.03253 Eigenvalues --- 0.03629 0.03942 0.04452 0.04713 0.04897 Eigenvalues --- 0.05515 0.06328 0.07593 0.08150 0.08599 Eigenvalues --- 0.09152 0.09853 0.10275 0.11093 0.11276 Eigenvalues --- 0.12111 0.14339 0.14598 0.16224 0.16653 Eigenvalues --- 0.18930 0.19202 0.20371 0.23479 0.24587 Eigenvalues --- 0.27155 0.28970 0.31495 0.32962 0.34873 Eigenvalues --- 0.35179 0.35909 0.36338 0.37019 0.39021 Eigenvalues --- 0.40384 0.40565 0.40888 0.41714 0.44202 Eigenvalues --- 0.46358 0.48934 0.49368 0.58822 0.68219 Eigenvalues --- 0.95554 0.97271 1.20926 Eigenvectors required to have negative eigenvalues: A41 R1 A16 R11 R4 1 0.29044 -0.27345 0.25969 -0.25854 -0.22269 R13 A34 R7 D47 A20 1 0.21842 0.21558 0.20511 -0.17396 0.17174 RFO step: Lambda0=3.704986396D-04 Lambda=-7.70120455D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.07774991 RMS(Int)= 0.00380409 Iteration 2 RMS(Cart)= 0.00459208 RMS(Int)= 0.00144897 Iteration 3 RMS(Cart)= 0.00001855 RMS(Int)= 0.00144889 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00144889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68059 -0.02053 0.00000 -0.10954 -0.11021 2.57038 R2 2.08021 -0.00021 0.00000 0.00453 0.00453 2.08474 R3 2.81850 -0.00001 0.00000 -0.00885 -0.00896 2.80954 R4 2.62988 0.00424 0.00000 0.01236 0.01271 2.64258 R5 2.07931 0.00174 0.00000 0.00531 0.00531 2.08462 R6 2.80681 0.00466 0.00000 0.01974 0.02014 2.82695 R7 2.63575 -0.00344 0.00000 0.00321 0.00283 2.63858 R8 2.08069 0.00005 0.00000 -0.00232 -0.00232 2.07836 R9 2.07808 -0.00047 0.00000 0.00354 0.00354 2.08161 R10 2.06494 -0.00002 0.00000 -0.00502 -0.00491 2.06003 R11 2.65146 0.01161 0.00000 0.01518 0.01426 2.66572 R12 2.81270 -0.00148 0.00000 -0.01323 -0.01347 2.79923 R13 4.24550 -0.00172 0.00000 0.16901 0.17036 4.41586 R14 2.04977 0.00649 0.00000 0.02085 0.01952 2.06929 R15 2.81272 0.00063 0.00000 0.01358 0.01401 2.82674 R16 4.01525 -0.00067 0.00000 0.11645 0.11525 4.13050 R17 2.30604 -0.00010 0.00000 -0.00043 -0.00043 2.30560 R18 2.66440 0.00033 0.00000 0.00109 0.00061 2.66501 R19 2.30626 0.00007 0.00000 -0.00152 -0.00152 2.30474 R20 2.66482 -0.00011 0.00000 -0.01311 -0.01318 2.65164 R21 2.12881 -0.00076 0.00000 0.00224 0.00224 2.13105 R22 2.11023 0.00334 0.00000 0.01742 0.01755 2.12778 R23 2.88216 -0.00071 0.00000 0.00370 0.00516 2.88732 R24 2.12895 -0.00067 0.00000 -0.00176 -0.00176 2.12719 R25 2.12202 -0.00091 0.00000 -0.00937 -0.00876 2.11326 A1 2.10217 -0.00313 0.00000 -0.00687 -0.00748 2.09469 A2 2.06612 0.00378 0.00000 0.03890 0.03831 2.10443 A3 2.04217 -0.00104 0.00000 -0.00849 -0.00927 2.03290 A4 2.10163 -0.00014 0.00000 -0.02009 -0.02097 2.08066 A5 2.09800 -0.00152 0.00000 -0.00489 -0.00545 2.09255 A6 2.02037 0.00179 0.00000 0.00190 0.00103 2.02140 A7 2.06651 -0.00090 0.00000 -0.01567 -0.01554 2.05097 A8 2.10472 0.00046 0.00000 0.00452 0.00449 2.10921 A9 2.09724 0.00053 0.00000 0.01038 0.01031 2.10755 A10 2.05568 0.00276 0.00000 0.01946 0.01835 2.07403 A11 2.10427 -0.00173 0.00000 0.00037 0.00059 2.10486 A12 2.10901 -0.00088 0.00000 -0.01394 -0.01372 2.09529 A13 2.15403 0.00416 0.00000 0.05773 0.05435 2.20838 A14 2.15301 -0.00194 0.00000 -0.02285 -0.02290 2.13011 A15 1.87779 -0.00282 0.00000 -0.00343 -0.00228 1.87551 A16 1.89330 -0.00619 0.00000 0.01667 0.01436 1.90767 A17 2.17341 0.00076 0.00000 -0.04192 -0.04982 2.12359 A18 1.86383 -0.00042 0.00000 -0.00747 -0.00863 1.85521 A19 2.11798 -0.00053 0.00000 -0.03240 -0.03680 2.08118 A20 1.80320 -0.00361 0.00000 -0.08397 -0.08951 1.71369 A21 2.35920 -0.00120 0.00000 0.00071 0.00090 2.36009 A22 1.89388 0.00197 0.00000 0.00943 0.00906 1.90294 A23 2.03008 -0.00077 0.00000 -0.01012 -0.00994 2.02014 A24 2.35308 0.00048 0.00000 -0.00490 -0.00523 2.34785 A25 1.90235 -0.00029 0.00000 0.00402 0.00465 1.90700 A26 2.02775 -0.00019 0.00000 0.00087 0.00055 2.02830 A27 1.88657 0.00158 0.00000 -0.00281 -0.00310 1.88347 A28 1.87401 0.00093 0.00000 -0.00317 -0.00304 1.87097 A29 1.94318 -0.00311 0.00000 -0.02133 -0.02471 1.91848 A30 1.97402 0.00061 0.00000 0.00873 0.00858 1.98260 A31 1.86493 0.00004 0.00000 -0.02460 -0.02368 1.84126 A32 1.91778 -0.00233 0.00000 -0.03702 -0.03739 1.88039 A33 1.88695 0.00374 0.00000 0.07334 0.07491 1.96186 A34 1.68567 -0.00651 0.00000 -0.03988 -0.04147 1.64420 A35 1.98892 -0.00363 0.00000 -0.02136 -0.02276 1.96615 A36 1.87779 0.00402 0.00000 -0.00587 -0.00705 1.87074 A37 1.88953 -0.00140 0.00000 0.02006 0.02058 1.91011 A38 1.90882 -0.00168 0.00000 -0.02972 -0.02954 1.87928 A39 1.92666 0.00365 0.00000 0.03387 0.03490 1.96156 A40 1.86771 -0.00081 0.00000 0.00379 0.00330 1.87101 A41 1.82812 -0.00896 0.00000 -0.02788 -0.02727 1.80085 D1 2.94165 0.00115 0.00000 0.00707 0.00677 2.94842 D2 -0.02109 0.00029 0.00000 -0.02826 -0.02848 -0.04957 D3 -0.61217 -0.00012 0.00000 0.06882 0.06899 -0.54318 D4 2.70828 -0.00097 0.00000 0.03349 0.03374 2.74202 D5 -1.45576 0.00188 0.00000 -0.01741 -0.01778 -1.47354 D6 2.79173 0.00298 0.00000 0.02575 0.02504 2.81677 D7 0.66289 -0.00003 0.00000 -0.06058 -0.06130 0.60159 D8 1.28772 0.00011 0.00000 0.04210 0.04222 1.32994 D9 -0.74798 0.00121 0.00000 0.08526 0.08504 -0.66293 D10 -2.87682 -0.00179 0.00000 -0.00107 -0.00130 -2.87811 D11 -2.93202 -0.00017 0.00000 -0.02952 -0.02956 -2.96158 D12 0.02643 0.00043 0.00000 -0.03318 -0.03299 -0.00656 D13 0.59970 -0.00093 0.00000 0.03837 0.03813 0.63783 D14 -2.72504 -0.00033 0.00000 0.03470 0.03471 -2.69033 D15 -0.49715 0.00181 0.00000 -0.02814 -0.02868 -0.52583 D16 1.62230 0.00022 0.00000 -0.08380 -0.08414 1.53816 D17 -2.64802 0.00063 0.00000 -0.07223 -0.07348 -2.72150 D18 3.01717 0.00145 0.00000 0.04138 0.04148 3.05865 D19 -1.14657 -0.00014 0.00000 -0.01428 -0.01398 -1.16055 D20 0.86630 0.00028 0.00000 -0.00271 -0.00332 0.86298 D21 -0.03019 0.00002 0.00000 -0.05873 -0.05820 -0.08840 D22 2.93203 0.00079 0.00000 -0.02175 -0.02164 2.91039 D23 -2.98945 -0.00057 0.00000 -0.05446 -0.05416 -3.04361 D24 -0.02723 0.00020 0.00000 -0.01748 -0.01759 -0.04482 D25 -1.30189 -0.00121 0.00000 0.09248 0.09440 -1.20749 D26 2.35967 0.00107 0.00000 0.01550 0.01564 2.37531 D27 -0.06921 0.00109 0.00000 -0.21518 -0.21577 -0.28498 D28 -2.68962 0.00167 0.00000 -0.05485 -0.05826 -2.74788 D29 2.62195 -0.00102 0.00000 -0.15691 -0.15454 2.46742 D30 0.00155 -0.00044 0.00000 0.00342 0.00297 0.00452 D31 -0.45706 -0.00016 0.00000 0.07212 0.07105 -0.38601 D32 2.67493 0.00062 0.00000 0.07577 0.07452 2.74945 D33 3.13464 0.00000 0.00000 -0.01178 -0.01110 3.12354 D34 -0.01656 0.00078 0.00000 -0.00812 -0.00763 -0.02419 D35 -0.26393 0.00296 0.00000 0.00899 0.00934 -0.25459 D36 1.23671 0.00105 0.00000 0.19047 0.18355 1.42026 D37 -2.49708 0.00050 0.00000 0.01436 0.01347 -2.48361 D38 -3.12617 -0.00023 0.00000 0.01053 0.01060 -3.11557 D39 0.01399 -0.00005 0.00000 0.00241 0.00266 0.01666 D40 0.51647 -0.00014 0.00000 0.16845 0.16854 0.68501 D41 -2.62655 0.00003 0.00000 0.16033 0.16061 -2.46595 D42 0.39359 -0.00159 0.00000 -0.12364 -0.12157 0.27202 D43 0.02527 -0.00075 0.00000 0.00965 0.00932 0.03458 D44 -3.12388 -0.00014 0.00000 0.01257 0.01207 -3.11181 D45 -0.02444 0.00053 0.00000 -0.00744 -0.00735 -0.03179 D46 3.11602 0.00067 0.00000 -0.01386 -0.01366 3.10236 D47 -0.63269 0.00243 0.00000 -0.10276 -0.10154 -0.73423 D48 -2.67391 0.00297 0.00000 -0.07289 -0.07212 -2.74603 D49 1.54584 0.00374 0.00000 -0.05442 -0.05331 1.49253 D50 -0.11853 0.00172 0.00000 0.05088 0.05092 -0.06760 D51 -2.22068 0.00020 0.00000 0.09416 0.09411 -2.12657 D52 2.01202 0.00004 0.00000 0.08745 0.08796 2.09998 D53 1.97525 0.00167 0.00000 0.02669 0.02688 2.00212 D54 -0.12690 0.00015 0.00000 0.06997 0.07006 -0.05685 D55 -2.17739 0.00000 0.00000 0.06326 0.06391 -2.11348 D56 -2.27858 0.00256 0.00000 0.01862 0.01869 -2.25989 D57 1.90245 0.00104 0.00000 0.06190 0.06187 1.96433 D58 -0.14803 0.00089 0.00000 0.05519 0.05572 -0.09231 D59 0.54562 -0.00551 0.00000 -0.01007 -0.00773 0.53788 D60 -1.64245 -0.00241 0.00000 -0.01966 -0.01797 -1.66042 D61 2.56507 -0.00194 0.00000 -0.00496 -0.00382 2.56125 Item Value Threshold Converged? Maximum Force 0.020532 0.000450 NO RMS Force 0.002997 0.000300 NO Maximum Displacement 0.264913 0.001800 NO RMS Displacement 0.078784 0.001200 NO Predicted change in Energy=-4.345703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795142 6.405172 -1.573843 2 6 0 -4.378245 4.049050 -0.389380 3 6 0 -5.363666 5.040420 -0.429857 4 6 0 -5.056039 6.228840 -1.095144 5 1 0 -3.575965 7.244413 -2.255517 6 1 0 -4.642701 3.041578 -0.026110 7 1 0 -6.393943 4.824855 -0.110995 8 1 0 -5.855549 6.944496 -1.344177 9 6 0 -3.992899 4.732186 -3.080199 10 1 0 -3.014403 5.070799 -3.421151 11 6 0 -4.264734 3.567332 -2.332461 12 1 0 -3.534684 2.755690 -2.246778 13 6 0 -5.243521 5.116280 -3.774916 14 6 0 -5.701635 3.234458 -2.581578 15 8 0 -6.459553 2.365609 -2.183932 16 8 0 -5.577072 6.023302 -4.519652 17 8 0 -6.246454 4.172298 -3.471836 18 6 0 -2.630891 5.791771 -0.881981 19 1 0 -2.328304 6.493373 -0.052577 20 1 0 -1.747732 5.751672 -1.579285 21 6 0 -2.938935 4.433558 -0.253606 22 1 0 -2.717041 4.508164 0.847441 23 1 0 -2.295154 3.617519 -0.666148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700791 0.000000 3 C 2.373082 1.398395 0.000000 4 C 1.360186 2.389350 1.396275 0.000000 5 H 1.103197 3.786353 3.374389 2.137399 0.000000 6 H 3.798368 1.103133 2.162909 3.387082 4.875655 7 H 3.375069 2.177707 1.099823 2.174790 4.288850 8 H 2.142170 3.387871 2.168740 1.101543 2.473257 9 C 2.259888 2.802797 2.999720 2.703827 2.676792 10 H 2.408869 3.477884 3.803656 3.304489 2.529556 11 C 2.974786 2.005119 2.645287 3.039859 3.741825 12 H 3.720134 2.415430 3.444760 3.962771 4.488921 13 C 2.933217 3.653702 3.348075 2.907596 3.101333 14 C 3.834536 2.687128 2.829421 3.404791 4.550223 15 O 4.877434 3.222769 3.381177 4.252043 5.667710 16 O 3.463941 4.732231 4.211653 3.470011 3.259118 17 O 3.820607 3.606513 3.284294 3.360821 4.248393 18 C 1.486747 2.516541 2.870019 2.473421 2.211320 19 H 2.115099 3.207866 3.386272 2.932143 2.640770 20 H 2.149181 3.351775 3.860317 3.377422 2.455199 21 C 2.522573 1.495959 2.505727 2.900578 3.509182 22 H 3.259380 2.121346 2.986539 3.493605 4.225300 23 H 3.293157 2.145247 3.390612 3.824333 4.161843 6 7 8 9 10 6 H 0.000000 7 H 2.500826 0.000000 8 H 4.294307 2.510673 0.000000 9 C 3.550755 3.819656 3.373062 0.000000 10 H 4.277312 4.736973 3.987063 1.090120 0.000000 11 C 2.395523 3.324125 3.861688 1.410636 2.238077 12 H 2.498160 4.125333 4.873109 2.193419 2.647560 13 C 4.326537 3.851326 3.102489 1.481288 2.257473 14 C 2.772898 3.018681 3.913979 2.326283 3.361287 15 O 2.900704 3.217027 4.694275 3.533888 4.551684 16 O 5.473175 4.641100 3.318100 2.499722 2.946395 17 O 3.965297 3.426782 3.516365 2.354860 3.355001 18 C 3.513326 3.961048 3.455550 2.794628 2.667258 19 H 4.155963 4.395086 3.783279 3.878034 3.720449 20 H 4.258851 4.960055 4.283955 2.886671 2.336774 21 C 2.211828 3.480018 4.000098 3.031442 3.231890 22 H 2.573351 3.812938 4.537525 4.135741 4.315769 23 H 2.500467 4.308819 4.919849 3.154752 3.196777 11 12 13 14 15 11 C 0.000000 12 H 1.095023 0.000000 13 C 2.331940 3.290549 0.000000 14 C 1.495844 2.244324 2.274902 0.000000 15 O 2.506677 2.951436 3.402376 1.219616 0.000000 16 O 3.540880 4.473767 1.220072 3.398425 4.428666 17 O 2.364609 3.295640 1.410261 1.403185 2.228953 18 C 3.117926 3.449246 3.956159 4.342574 5.300219 19 H 4.184417 4.498905 4.924498 5.328765 6.216778 20 H 3.416711 3.551711 4.176728 4.793152 5.833720 21 C 2.613374 2.672619 4.263431 3.806547 4.516340 22 H 3.659548 3.648822 5.302743 4.721049 5.271258 23 H 2.580380 2.185766 4.539117 3.926795 4.605775 16 17 18 19 20 16 O 0.000000 17 O 2.229844 0.000000 18 C 4.686816 4.733111 0.000000 19 H 5.543485 5.694789 1.127704 0.000000 20 H 4.835637 5.129783 1.125971 1.793885 0.000000 21 C 5.261768 4.622222 1.527903 2.157805 2.216713 22 H 6.267464 5.587998 2.155451 2.214092 2.893938 23 H 5.604308 4.877749 2.210582 2.940766 2.384974 21 22 23 21 C 0.000000 22 H 1.125659 0.000000 23 H 1.118287 1.806154 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 1.424874 1.338200 0.326783 2 6 0 1.155166 -1.348448 0.268028 3 6 0 0.783414 -0.663138 1.428915 4 6 0 0.881139 0.729643 1.414955 5 1 0 1.347965 2.432556 0.210532 6 1 0 0.930481 -2.425115 0.183129 7 1 0 0.267312 -1.182506 2.249590 8 1 0 0.402531 1.324198 2.209206 9 6 0 -0.256254 0.690827 -1.037700 10 1 0 0.247887 1.315979 -1.774849 11 6 0 -0.266213 -0.719230 -0.998569 12 1 0 0.024568 -1.320560 -1.866281 13 6 0 -1.439131 1.164746 -0.282440 14 6 0 -1.477766 -1.108751 -0.212462 15 8 0 -1.958772 -2.170103 0.147575 16 8 0 -1.900147 2.256018 0.009393 17 8 0 -2.168465 0.048764 0.177441 18 6 0 2.480100 0.659438 -0.470836 19 1 0 3.465823 0.864677 0.037045 20 1 0 2.560006 1.137576 -1.487109 21 6 0 2.305151 -0.856221 -0.552424 22 1 0 3.237454 -1.330735 -0.136785 23 1 0 2.192165 -1.215898 -1.605245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686451 0.8662194 0.6560503 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 469.8348771121 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.013011 0.002267 0.014573 Ang= 2.25 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) = -0.471537481878E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032154872 0.000897513 -0.019915620 2 6 0.006966098 -0.010159244 -0.006659140 3 6 -0.004930625 0.004559836 -0.000403014 4 6 -0.036333056 -0.003937308 0.016008829 5 1 0.001335568 -0.000683611 -0.000974943 6 1 -0.000308453 -0.000629754 0.004084716 7 1 -0.000146976 -0.000144145 0.000092038 8 1 -0.001599402 0.000280808 0.000637217 9 6 0.003564427 0.014871879 0.002500562 10 1 -0.000152170 -0.001209275 -0.002554108 11 6 -0.003438774 -0.002823616 -0.000468674 12 1 0.000165479 -0.002185526 0.005689399 13 6 0.002283018 0.001062079 -0.000224001 14 6 -0.001042271 -0.002426305 -0.002117906 15 8 -0.001088981 -0.002831855 0.000818053 16 8 -0.000178273 0.001901477 -0.001999025 17 8 -0.001752155 0.001189181 0.000632998 18 6 0.005449721 -0.001864380 0.000662571 19 1 0.000105235 0.001071857 -0.000492218 20 1 -0.002909672 -0.004177919 0.001639115 21 6 -0.002496697 0.007146534 0.003883685 22 1 0.001331217 -0.001675412 0.000389417 23 1 0.003021870 0.001767186 -0.001229953 ------------------------------------------------------------------- Cartesian Forces: Max 0.036333056 RMS 0.007409515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039742710 RMS 0.004510959 Search for a saddle point. Step number 12 out of a maximum of 137 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 --- -0.30221 0.00119 0.00407 0.00771 0.01125 Eigenvalues --- 0.01129 0.01379 0.01521 0.01625 0.01979 Eigenvalues --- 0.02322 0.02513 0.02699 0.02834 0.03346 Eigenvalues --- 0.03627 0.03986 0.04342 0.04716 0.05112 Eigenvalues --- 0.05497 0.06314 0.07624 0.07991 0.08543 Eigenvalues --- 0.08893 0.09912 0.10267 0.11042 0.11271 Eigenvalues --- 0.12072 0.14225 0.14786 0.16200 0.16684 Eigenvalues --- 0.18887 0.19226 0.20332 0.23194 0.24573 Eigenvalues --- 0.27231 0.29678 0.31575 0.33002 0.34866 Eigenvalues --- 0.35205 0.35899 0.36339 0.37059 0.39173 Eigenvalues --- 0.40373 0.40568 0.40884 0.41756 0.44703 Eigenvalues --- 0.47257 0.48995 0.49832 0.58738 0.68466 Eigenvalues --- 0.95559 0.97279 1.20051 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 R4 1 0.28682 -0.25914 -0.25088 0.24463 -0.22277 A34 R7 D36 A20 R13 1 0.21372 0.20416 -0.20207 0.18867 0.18446 RFO step: Lambda0=1.828318687D-03 Lambda=-8.27671614D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05842843 RMS(Int)= 0.00162279 Iteration 2 RMS(Cart)= 0.00201253 RMS(Int)= 0.00079114 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00079114 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57038 0.03974 0.00000 0.05874 0.05854 2.62892 R2 2.08474 0.00035 0.00000 -0.00362 -0.00362 2.08113 R3 2.80954 0.00373 0.00000 0.00526 0.00524 2.81479 R4 2.64258 0.00823 0.00000 -0.00547 -0.00549 2.63709 R5 2.08462 0.00199 0.00000 0.00091 0.00091 2.08553 R6 2.82695 0.00104 0.00000 -0.01734 -0.01713 2.80982 R7 2.63858 -0.00044 0.00000 0.00656 0.00632 2.64490 R8 2.07836 0.00019 0.00000 0.00097 0.00097 2.07934 R9 2.08161 0.00120 0.00000 -0.00147 -0.00147 2.08014 R10 2.06003 -0.00290 0.00000 -0.00206 -0.00184 2.05819 R11 2.66572 0.00786 0.00000 -0.00654 -0.00714 2.65858 R12 2.79923 -0.00020 0.00000 0.00560 0.00551 2.80474 R13 4.41586 -0.00435 0.00000 -0.06427 -0.06312 4.35275 R14 2.06929 0.00561 0.00000 0.00587 0.00511 2.07441 R15 2.82674 0.00287 0.00000 -0.00164 -0.00157 2.82517 R16 4.13050 0.00122 0.00000 -0.00671 -0.00777 4.12272 R17 2.30560 0.00268 0.00000 0.00124 0.00124 2.30684 R18 2.66501 0.00344 0.00000 0.00195 0.00192 2.66693 R19 2.30474 0.00296 0.00000 0.00140 0.00140 2.30614 R20 2.65164 0.00350 0.00000 0.00776 0.00784 2.65948 R21 2.13105 0.00033 0.00000 -0.00076 -0.00076 2.13029 R22 2.12778 -0.00290 0.00000 -0.01328 -0.01316 2.11462 R23 2.88732 -0.00145 0.00000 -0.00719 -0.00645 2.88087 R24 2.12719 0.00053 0.00000 0.00078 0.00078 2.12797 R25 2.11326 -0.00238 0.00000 0.01358 0.01369 2.12695 A1 2.09469 0.00309 0.00000 0.01091 0.01083 2.10552 A2 2.10443 -0.00322 0.00000 -0.00944 -0.00931 2.09512 A3 2.03290 0.00014 0.00000 0.00172 0.00166 2.03456 A4 2.08066 -0.00080 0.00000 0.00644 0.00627 2.08693 A5 2.09255 0.00051 0.00000 0.00111 0.00137 2.09392 A6 2.02140 -0.00064 0.00000 -0.00084 -0.00107 2.02033 A7 2.05097 0.00038 0.00000 0.01049 0.01046 2.06143 A8 2.10921 -0.00031 0.00000 -0.00257 -0.00254 2.10668 A9 2.10755 0.00007 0.00000 -0.00700 -0.00702 2.10053 A10 2.07403 -0.00393 0.00000 -0.00636 -0.00660 2.06744 A11 2.10486 0.00321 0.00000 0.00320 0.00325 2.10811 A12 2.09529 0.00065 0.00000 0.00129 0.00137 2.09666 A13 2.20838 -0.00073 0.00000 0.00670 0.00466 2.21304 A14 2.13011 -0.00058 0.00000 -0.01735 -0.01618 2.11392 A15 1.87551 0.00078 0.00000 -0.00344 -0.00308 1.87244 A16 1.90767 -0.00492 0.00000 -0.01393 -0.01468 1.89298 A17 2.12359 -0.00052 0.00000 0.05400 0.05121 2.17480 A18 1.85521 -0.00069 0.00000 0.00854 0.00839 1.86360 A19 2.08118 0.00101 0.00000 0.00223 0.00024 2.08143 A20 1.71369 0.00295 0.00000 0.07208 0.06789 1.78158 A21 2.36009 -0.00010 0.00000 -0.00412 -0.00402 2.35607 A22 1.90294 -0.00085 0.00000 0.00032 0.00011 1.90304 A23 2.02014 0.00095 0.00000 0.00376 0.00386 2.02400 A24 2.34785 -0.00022 0.00000 -0.00009 -0.00010 2.34775 A25 1.90700 -0.00130 0.00000 -0.00549 -0.00547 1.90152 A26 2.02830 0.00152 0.00000 0.00553 0.00552 2.03382 A27 1.88347 0.00209 0.00000 0.00044 0.00037 1.88384 A28 1.87097 0.00347 0.00000 0.00370 0.00363 1.87461 A29 1.91848 0.00009 0.00000 0.01701 0.01572 1.93420 A30 1.98260 -0.00220 0.00000 -0.00404 -0.00367 1.97893 A31 1.84126 -0.00056 0.00000 0.00992 0.01019 1.85145 A32 1.88039 -0.00110 0.00000 0.01019 0.00989 1.89029 A33 1.96186 0.00056 0.00000 -0.03405 -0.03333 1.92853 A34 1.64420 -0.00295 0.00000 0.03249 0.03193 1.67614 A35 1.96615 0.00738 0.00000 0.02370 0.02292 1.98907 A36 1.87074 -0.00163 0.00000 0.01307 0.01244 1.88318 A37 1.91011 -0.00529 0.00000 -0.00936 -0.00906 1.90105 A38 1.87928 -0.00011 0.00000 0.01642 0.01626 1.89554 A39 1.96156 -0.00196 0.00000 -0.03016 -0.02956 1.93200 A40 1.87101 0.00150 0.00000 -0.01286 -0.01317 1.85783 A41 1.80085 -0.01083 0.00000 -0.00871 -0.00918 1.79167 D1 2.94842 -0.00074 0.00000 -0.00882 -0.00884 2.93958 D2 -0.04957 -0.00026 0.00000 0.00594 0.00599 -0.04358 D3 -0.54318 -0.00069 0.00000 0.00210 0.00217 -0.54101 D4 2.74202 -0.00020 0.00000 0.01686 0.01700 2.75902 D5 -1.47354 0.00007 0.00000 -0.02276 -0.02273 -1.49627 D6 2.81677 -0.00118 0.00000 -0.04496 -0.04491 2.77186 D7 0.60159 -0.00028 0.00000 -0.01002 -0.01017 0.59142 D8 1.32994 0.00073 0.00000 -0.01033 -0.01026 1.31968 D9 -0.66293 -0.00052 0.00000 -0.03253 -0.03244 -0.69537 D10 -2.87811 0.00038 0.00000 0.00241 0.00230 -2.87582 D11 -2.96158 -0.00240 0.00000 -0.01388 -0.01383 -2.97541 D12 -0.00656 -0.00149 0.00000 -0.00913 -0.00904 -0.01560 D13 0.63783 0.00001 0.00000 -0.03002 -0.02991 0.60792 D14 -2.69033 0.00091 0.00000 -0.02526 -0.02512 -2.71546 D15 -0.52583 -0.00291 0.00000 0.01798 0.01783 -0.50800 D16 1.53816 0.00015 0.00000 0.06013 0.06039 1.59854 D17 -2.72150 -0.00170 0.00000 0.04724 0.04686 -2.67464 D18 3.05865 -0.00053 0.00000 0.00054 0.00051 3.05916 D19 -1.16055 0.00253 0.00000 0.04269 0.04306 -1.11749 D20 0.86298 0.00068 0.00000 0.02980 0.02953 0.89252 D21 -0.08840 0.00069 0.00000 0.01720 0.01735 -0.07105 D22 2.91039 0.00043 0.00000 0.00269 0.00279 2.91318 D23 -3.04361 -0.00017 0.00000 0.01195 0.01209 -3.03152 D24 -0.04482 -0.00043 0.00000 -0.00256 -0.00247 -0.04729 D25 -1.20749 -0.00098 0.00000 -0.01663 -0.01598 -1.22347 D26 2.37531 0.00048 0.00000 0.02742 0.02719 2.40250 D27 -0.28498 0.00221 0.00000 0.12668 0.12763 -0.15735 D28 -2.74788 0.00206 0.00000 0.04494 0.04383 -2.70404 D29 2.46742 0.00070 0.00000 0.08442 0.08614 2.55355 D30 0.00452 0.00055 0.00000 0.00268 0.00234 0.00686 D31 -0.38601 -0.00080 0.00000 -0.02194 -0.02169 -0.40770 D32 2.74945 -0.00142 0.00000 -0.02978 -0.02899 2.72045 D33 3.12354 0.00070 0.00000 0.01168 0.01154 3.13508 D34 -0.02419 0.00007 0.00000 0.00385 0.00423 -0.01996 D35 -0.25459 0.00655 0.00000 -0.03675 -0.03705 -0.29164 D36 1.42026 -0.00193 0.00000 -0.12520 -0.12860 1.29166 D37 -2.48361 -0.00249 0.00000 -0.02723 -0.02874 -2.51235 D38 -3.11557 -0.00060 0.00000 -0.00182 -0.00232 -3.11789 D39 0.01666 -0.00100 0.00000 -0.00849 -0.00827 0.00839 D40 0.68501 -0.00005 0.00000 -0.10516 -0.10423 0.58078 D41 -2.46595 -0.00045 0.00000 -0.11183 -0.11017 -2.57612 D42 0.27202 0.00656 0.00000 0.10849 0.10961 0.38163 D43 0.03458 -0.00065 0.00000 -0.00916 -0.00941 0.02517 D44 -3.11181 -0.00114 0.00000 -0.01532 -0.01518 -3.12700 D45 -0.03179 0.00101 0.00000 0.01095 0.01094 -0.02085 D46 3.10236 0.00069 0.00000 0.00563 0.00618 3.10854 D47 -0.73423 0.01028 0.00000 0.06722 0.06767 -0.66656 D48 -2.74603 0.00648 0.00000 0.04951 0.05005 -2.69598 D49 1.49253 0.00785 0.00000 0.04906 0.04957 1.54210 D50 -0.06760 -0.00053 0.00000 -0.00501 -0.00469 -0.07229 D51 -2.12657 -0.00275 0.00000 -0.04543 -0.04534 -2.17191 D52 2.09998 -0.00337 0.00000 -0.02265 -0.02237 2.07761 D53 2.00212 0.00174 0.00000 0.00401 0.00430 2.00642 D54 -0.05685 -0.00048 0.00000 -0.03641 -0.03635 -0.09320 D55 -2.11348 -0.00111 0.00000 -0.01363 -0.01338 -2.12686 D56 -2.25989 0.00069 0.00000 0.00343 0.00410 -2.25578 D57 1.96433 -0.00152 0.00000 -0.03699 -0.03655 1.92778 D58 -0.09231 -0.00215 0.00000 -0.01421 -0.01357 -0.10588 D59 0.53788 0.00345 0.00000 0.00004 0.00164 0.53953 D60 -1.66042 -0.00071 0.00000 -0.00163 -0.00007 -1.66048 D61 2.56125 -0.00040 0.00000 0.00364 0.00461 2.56586 Item Value Threshold Converged? Maximum Force 0.039743 0.000450 NO RMS Force 0.004511 0.000300 NO Maximum Displacement 0.248159 0.001800 NO RMS Displacement 0.057846 0.001200 NO Predicted change in Energy=-3.731278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809263 6.378338 -1.590265 2 6 0 -4.355074 4.044326 -0.301624 3 6 0 -5.357816 5.012332 -0.371343 4 6 0 -5.087314 6.192716 -1.073098 5 1 0 -3.605125 7.192483 -2.303232 6 1 0 -4.589526 3.045583 0.105210 7 1 0 -6.381867 4.785423 -0.038813 8 1 0 -5.906418 6.879793 -1.335161 9 6 0 -3.991583 4.750222 -3.089049 10 1 0 -3.007552 5.068207 -3.430827 11 6 0 -4.295687 3.582706 -2.365392 12 1 0 -3.587397 2.766550 -2.172458 13 6 0 -5.222490 5.152775 -3.814087 14 6 0 -5.725698 3.256122 -2.654314 15 8 0 -6.495523 2.383975 -2.285537 16 8 0 -5.521655 6.067433 -4.565140 17 8 0 -6.242964 4.216092 -3.543971 18 6 0 -2.630590 5.791170 -0.894105 19 1 0 -2.307756 6.524205 -0.100853 20 1 0 -1.763904 5.691115 -1.594837 21 6 0 -2.928849 4.456729 -0.220032 22 1 0 -2.652881 4.534655 0.868917 23 1 0 -2.287330 3.639886 -0.653671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721418 0.000000 3 C 2.397866 1.395489 0.000000 4 C 1.391162 2.397275 1.399621 0.000000 5 H 1.101284 3.805227 3.399585 2.170172 0.000000 6 H 3.819778 1.103617 2.164596 3.397153 4.895551 7 H 3.400393 2.173980 1.100338 2.173956 4.316460 8 H 2.171312 3.393337 2.171939 1.100765 2.516126 9 C 2.220440 2.898301 3.053067 2.710254 2.594512 10 H 2.397259 3.557535 3.858407 3.338984 2.478126 11 C 2.941596 2.115598 2.673608 3.018087 3.675762 12 H 3.665131 2.392082 3.379635 3.898327 4.427900 13 C 2.905959 3.783974 3.448263 2.934752 3.009811 14 C 3.814860 2.834612 2.903716 3.395786 4.484977 15 O 4.863572 3.357707 3.444819 4.237873 5.610389 16 O 3.446568 4.861218 4.327587 3.521180 3.170970 17 O 3.796733 3.755855 3.388665 3.368647 4.166117 18 C 1.489521 2.525142 2.884030 2.495750 2.213376 19 H 2.119941 3.222052 3.414937 2.963290 2.642014 20 H 2.157728 3.331438 3.856669 3.401305 2.479118 21 C 2.518977 1.486892 2.496291 2.898334 3.504486 22 H 3.283894 2.123217 3.013817 3.528038 4.246569 23 H 3.269954 2.136135 3.375086 3.812187 4.132623 6 7 8 9 10 6 H 0.000000 7 H 2.502054 0.000000 8 H 4.302329 2.508576 0.000000 9 C 3.669690 3.875389 3.358242 0.000000 10 H 4.370035 4.792884 4.009624 1.089148 0.000000 11 C 2.545332 3.348380 3.811379 1.406859 2.236327 12 H 2.503976 4.054301 4.795591 2.222264 2.686510 13 C 4.494640 3.966333 3.097648 1.484204 2.249442 14 C 2.991687 3.100027 3.860545 2.329911 3.357818 15 O 3.128294 3.290539 4.632779 3.537581 4.547828 16 O 5.640267 4.782379 3.352721 2.501002 2.933571 17 O 4.173784 3.553810 3.476695 2.358170 3.347655 18 C 3.517714 3.976824 3.480040 2.784538 2.664532 19 H 4.165303 4.430079 3.821038 3.861555 3.701131 20 H 4.227664 4.956519 4.317501 2.842622 2.303374 21 C 2.203398 3.473358 3.997583 3.073565 3.269450 22 H 2.559527 3.846063 4.576367 4.183789 4.347213 23 H 2.495838 4.295992 4.905020 3.173072 3.204904 11 12 13 14 15 11 C 0.000000 12 H 1.097729 0.000000 13 C 2.328689 3.326039 0.000000 14 C 1.495013 2.245929 2.279381 0.000000 15 O 2.506514 2.935361 3.409301 1.220356 0.000000 16 O 3.537762 4.512439 1.220730 3.405342 4.439918 17 O 2.362650 3.321785 1.411278 1.407336 2.236984 18 C 3.132817 3.420233 3.956233 4.370869 5.336925 19 H 4.210988 4.477611 4.915750 5.374277 6.281063 20 H 3.383647 3.494547 4.144478 4.769433 5.813989 21 C 2.689745 2.665025 4.320011 3.897377 4.613435 22 H 3.750436 3.639983 5.377312 4.846649 5.416817 23 H 2.639461 2.181652 4.570801 3.996526 4.684996 16 17 18 19 20 16 O 0.000000 17 O 2.233951 0.000000 18 C 4.680927 4.748885 0.000000 19 H 5.519751 5.715620 1.127303 0.000000 20 H 4.804686 5.102627 1.119010 1.794938 0.000000 21 C 5.310082 4.699982 1.524489 2.162040 2.184239 22 H 6.333107 5.697698 2.165080 2.240061 2.863174 23 H 5.626138 4.932838 2.191725 2.936889 2.316745 21 22 23 21 C 0.000000 22 H 1.126073 0.000000 23 H 1.125532 1.803473 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 1.345136 1.361395 0.344814 2 6 0 1.305289 -1.357853 0.243734 3 6 0 0.875596 -0.732455 1.414900 4 6 0 0.856024 0.666674 1.446388 5 1 0 1.177211 2.445217 0.245025 6 1 0 1.183085 -2.449040 0.132612 7 1 0 0.403563 -1.313413 2.221385 8 1 0 0.328922 1.193809 2.256311 9 6 0 -0.290700 0.711898 -1.008902 10 1 0 0.173540 1.364937 -1.746645 11 6 0 -0.273232 -0.694818 -0.999009 12 1 0 0.098789 -1.319491 -1.821440 13 6 0 -1.490952 1.143317 -0.249867 14 6 0 -1.479866 -1.135986 -0.234503 15 8 0 -1.936510 -2.219333 0.092768 16 8 0 -1.979902 2.220191 0.052540 17 8 0 -2.195778 0.000654 0.185158 18 6 0 2.441850 0.778585 -0.477515 19 1 0 3.417283 1.064234 0.010077 20 1 0 2.459890 1.236427 -1.498416 21 6 0 2.382507 -0.741611 -0.575227 22 1 0 3.366702 -1.162786 -0.225923 23 1 0 2.258619 -1.066862 -1.645594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616754 0.8468914 0.6432304 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 467.8133782555 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.014609 -0.002900 -0.016854 Ang= -2.58 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) = -0.504562974484E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002500301 -0.003049263 -0.001701855 2 6 -0.004346329 0.002202320 0.002728692 3 6 0.000496719 0.000229386 -0.002313224 4 6 0.002096071 0.000652119 0.001522181 5 1 -0.000300641 0.000712580 0.000620131 6 1 -0.000234194 -0.000158254 -0.001221143 7 1 -0.000120051 -0.000113673 -0.000379093 8 1 0.000231154 0.000279189 0.000437808 9 6 0.000081494 0.002367670 0.003860674 10 1 0.001531525 -0.000246049 -0.001275857 11 6 0.001100043 -0.006854318 -0.005564211 12 1 -0.001324691 0.001435872 0.002132213 13 6 -0.000978015 0.000638558 -0.000329189 14 6 0.000444892 0.001872855 0.001983680 15 8 0.000292062 -0.000305930 -0.001282878 16 8 0.000189400 -0.000104962 -0.000080547 17 8 0.000035903 0.000190301 0.001043071 18 6 -0.002392361 -0.000814327 0.002360169 19 1 -0.000221701 0.000831220 -0.000625751 20 1 0.000243608 -0.001080347 -0.001882606 21 6 0.004802419 -0.000881963 -0.000593102 22 1 -0.000171272 -0.000348479 0.000020401 23 1 0.001044265 0.002545493 0.000540437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006854318 RMS 0.001863901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003921577 RMS 0.000914491 Search for a saddle point. Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30212 0.00053 0.00412 0.00740 0.00840 Eigenvalues --- 0.01133 0.01422 0.01511 0.01600 0.02030 Eigenvalues --- 0.02254 0.02622 0.02747 0.03200 0.03226 Eigenvalues --- 0.03549 0.04011 0.04586 0.04743 0.05119 Eigenvalues --- 0.05589 0.06345 0.07648 0.08111 0.08547 Eigenvalues --- 0.08997 0.09894 0.10306 0.11070 0.11270 Eigenvalues --- 0.12064 0.14322 0.14999 0.16212 0.16764 Eigenvalues --- 0.18950 0.19369 0.21135 0.23415 0.24586 Eigenvalues --- 0.27351 0.30015 0.31622 0.32974 0.34874 Eigenvalues --- 0.35233 0.35912 0.36348 0.37184 0.39290 Eigenvalues --- 0.40459 0.40579 0.40890 0.42109 0.44700 Eigenvalues --- 0.47431 0.49061 0.49948 0.58796 0.68637 Eigenvalues --- 0.95567 0.97291 1.20542 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 R4 1 0.29127 -0.25915 -0.25587 0.24203 -0.22514 A34 D36 R7 R13 A20 1 0.21770 -0.20609 0.20269 0.18373 0.17704 RFO step: Lambda0=1.293155724D-06 Lambda=-4.62347255D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.05918471 RMS(Int)= 0.00652119 Iteration 2 RMS(Cart)= 0.00725825 RMS(Int)= 0.00190337 Iteration 3 RMS(Cart)= 0.00006932 RMS(Int)= 0.00190277 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00190277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00238 0.00000 -0.00658 -0.00667 2.62225 R2 2.08113 0.00007 0.00000 0.00410 0.00410 2.08522 R3 2.81479 0.00036 0.00000 0.00236 0.00251 2.81730 R4 2.63709 -0.00078 0.00000 -0.00582 -0.00601 2.63108 R5 2.08553 -0.00026 0.00000 -0.00587 -0.00587 2.07966 R6 2.80982 0.00392 0.00000 0.03193 0.03201 2.84183 R7 2.64490 -0.00170 0.00000 -0.01273 -0.01302 2.63188 R8 2.07934 0.00002 0.00000 0.00134 0.00134 2.08068 R9 2.08014 -0.00010 0.00000 -0.00019 -0.00019 2.07995 R10 2.05819 0.00070 0.00000 0.02566 0.02527 2.08347 R11 2.65858 0.00149 0.00000 0.02219 0.02193 2.68051 R12 2.80474 0.00043 0.00000 0.02166 0.02126 2.82600 R13 4.35275 -0.00176 0.00000 -0.12579 -0.12523 4.22752 R14 2.07441 -0.00232 0.00000 -0.02497 -0.02633 2.04808 R15 2.82517 -0.00080 0.00000 -0.01926 -0.01825 2.80691 R16 4.12272 0.00101 0.00000 -0.15256 -0.15278 3.96994 R17 2.30684 -0.00008 0.00000 0.00029 0.00029 2.30713 R18 2.66693 -0.00050 0.00000 -0.00971 -0.01101 2.65592 R19 2.30614 -0.00035 0.00000 -0.00016 -0.00016 2.30598 R20 2.65948 -0.00028 0.00000 0.00199 0.00152 2.66100 R21 2.13029 0.00004 0.00000 -0.00355 -0.00355 2.12674 R22 2.11462 0.00183 0.00000 0.00912 0.00923 2.12385 R23 2.88087 -0.00140 0.00000 -0.01445 -0.01275 2.86812 R24 2.12797 -0.00005 0.00000 -0.00219 -0.00219 2.12578 R25 2.12695 -0.00033 0.00000 -0.02121 -0.02048 2.10647 A1 2.10552 -0.00061 0.00000 -0.01865 -0.02005 2.08546 A2 2.09512 0.00031 0.00000 -0.00823 -0.00978 2.08534 A3 2.03456 -0.00002 0.00000 -0.00156 -0.00301 2.03154 A4 2.08693 -0.00026 0.00000 0.01038 0.00863 2.09555 A5 2.09392 0.00039 0.00000 0.01973 0.01854 2.11246 A6 2.02033 0.00019 0.00000 0.00777 0.00617 2.02650 A7 2.06143 0.00013 0.00000 0.00384 0.00365 2.06508 A8 2.10668 0.00008 0.00000 -0.00089 -0.00085 2.10582 A9 2.10053 -0.00021 0.00000 -0.00176 -0.00162 2.09891 A10 2.06744 0.00009 0.00000 -0.00639 -0.00651 2.06093 A11 2.10811 -0.00019 0.00000 -0.00327 -0.00323 2.10488 A12 2.09666 0.00002 0.00000 0.00730 0.00730 2.10396 A13 2.21304 -0.00037 0.00000 0.01767 0.01078 2.22382 A14 2.11392 -0.00020 0.00000 -0.04760 -0.04806 2.06587 A15 1.87244 0.00033 0.00000 -0.01657 -0.01516 1.85728 A16 1.89298 -0.00122 0.00000 -0.12796 -0.12839 1.76460 A17 2.17480 0.00064 0.00000 0.09573 0.08643 2.26123 A18 1.86360 -0.00090 0.00000 0.00689 0.00433 1.86793 A19 2.08143 0.00125 0.00000 0.01123 0.00210 2.08353 A20 1.78158 -0.00183 0.00000 0.01084 0.00549 1.78707 A21 2.35607 0.00009 0.00000 -0.01052 -0.01027 2.34580 A22 1.90304 -0.00048 0.00000 0.00441 0.00388 1.90692 A23 2.02400 0.00039 0.00000 0.00620 0.00645 2.03046 A24 2.34775 0.00007 0.00000 0.01065 0.00966 2.35741 A25 1.90152 0.00077 0.00000 0.00463 0.00599 1.90751 A26 2.03382 -0.00084 0.00000 -0.01480 -0.01585 2.01797 A27 1.88384 0.00029 0.00000 0.00187 0.00096 1.88480 A28 1.87461 -0.00094 0.00000 -0.00793 -0.00806 1.86655 A29 1.93420 0.00023 0.00000 -0.01199 -0.01312 1.92108 A30 1.97893 0.00080 0.00000 0.00579 0.00567 1.98460 A31 1.85145 -0.00011 0.00000 0.01954 0.01970 1.87115 A32 1.89029 0.00055 0.00000 0.03185 0.03141 1.92169 A33 1.92853 -0.00060 0.00000 -0.03399 -0.03299 1.89554 A34 1.67614 0.00062 0.00000 0.06050 0.06141 1.73755 A35 1.98907 -0.00201 0.00000 -0.01881 -0.01903 1.97004 A36 1.88318 0.00015 0.00000 -0.00250 -0.00221 1.88097 A37 1.90105 0.00243 0.00000 0.03122 0.02971 1.93076 A38 1.89554 0.00080 0.00000 0.02173 0.02150 1.91704 A39 1.93200 -0.00078 0.00000 -0.03860 -0.03667 1.89533 A40 1.85783 -0.00050 0.00000 0.00962 0.00914 1.86698 A41 1.79167 0.00172 0.00000 0.04314 0.04288 1.83456 D1 2.93958 -0.00012 0.00000 0.02472 0.02473 2.96431 D2 -0.04358 0.00039 0.00000 0.04098 0.04061 -0.00296 D3 -0.54101 -0.00122 0.00000 -0.07283 -0.07223 -0.61324 D4 2.75902 -0.00071 0.00000 -0.05657 -0.05634 2.70268 D5 -1.49627 0.00036 0.00000 0.01984 0.02028 -1.47600 D6 2.77186 0.00090 0.00000 0.00738 0.00827 2.78013 D7 0.59142 0.00090 0.00000 0.05772 0.05760 0.64902 D8 1.31968 -0.00081 0.00000 -0.07703 -0.07694 1.24274 D9 -0.69537 -0.00027 0.00000 -0.08949 -0.08894 -0.78431 D10 -2.87582 -0.00027 0.00000 -0.03916 -0.03961 -2.91543 D11 -2.97541 0.00062 0.00000 0.03929 0.03916 -2.93625 D12 -0.01560 0.00065 0.00000 0.04647 0.04644 0.03084 D13 0.60792 -0.00025 0.00000 -0.05914 -0.05970 0.54822 D14 -2.71546 -0.00022 0.00000 -0.05196 -0.05242 -2.76788 D15 -0.50800 0.00025 0.00000 0.04545 0.04591 -0.46209 D16 1.59854 0.00009 0.00000 0.05919 0.05938 1.65793 D17 -2.67464 0.00084 0.00000 0.08536 0.08483 -2.58981 D18 3.05916 -0.00047 0.00000 -0.04987 -0.04968 3.00948 D19 -1.11749 -0.00064 0.00000 -0.03613 -0.03620 -1.15369 D20 0.89252 0.00012 0.00000 -0.00996 -0.01075 0.88177 D21 -0.07105 0.00091 0.00000 0.07455 0.07427 0.00322 D22 2.91318 0.00037 0.00000 0.05742 0.05740 2.97058 D23 -3.03152 0.00084 0.00000 0.06731 0.06693 -2.96459 D24 -0.04729 0.00031 0.00000 0.05018 0.05007 0.00277 D25 -1.22347 -0.00160 0.00000 -0.12130 -0.11797 -1.34145 D26 2.40250 -0.00104 0.00000 0.01132 0.01163 2.41413 D27 -0.15735 0.00209 0.00000 0.28462 0.28949 0.13214 D28 -2.70404 0.00015 0.00000 0.10176 0.10140 -2.60264 D29 2.55355 0.00151 0.00000 0.15798 0.16335 2.71691 D30 0.00686 -0.00044 0.00000 -0.02487 -0.02473 -0.01788 D31 -0.40770 -0.00024 0.00000 -0.06228 -0.06051 -0.46821 D32 2.72045 -0.00014 0.00000 -0.05400 -0.05084 2.66961 D33 3.13508 0.00037 0.00000 0.03683 0.03558 -3.11253 D34 -0.01996 0.00046 0.00000 0.04512 0.04525 0.02530 D35 -0.29164 -0.00167 0.00000 -0.05920 -0.05876 -0.35040 D36 1.29166 -0.00024 0.00000 -0.17368 -0.17758 1.11408 D37 -2.51235 0.00125 0.00000 0.03380 0.03571 -2.47664 D38 -3.11789 -0.00009 0.00000 -0.04446 -0.04684 3.11845 D39 0.00839 0.00028 0.00000 -0.00321 -0.00332 0.00507 D40 0.58078 -0.00172 0.00000 -0.25001 -0.24627 0.33452 D41 -2.57612 -0.00135 0.00000 -0.20876 -0.20275 -2.77887 D42 0.38163 -0.00054 0.00000 0.13061 0.13205 0.51368 D43 0.02517 -0.00028 0.00000 -0.04683 -0.04738 -0.02221 D44 -3.12700 -0.00021 0.00000 -0.04046 -0.03981 3.11638 D45 -0.02085 -0.00001 0.00000 0.03127 0.03177 0.01092 D46 3.10854 0.00030 0.00000 0.06436 0.06606 -3.10858 D47 -0.66656 -0.00037 0.00000 0.07733 0.07749 -0.58908 D48 -2.69598 0.00068 0.00000 0.08176 0.08274 -2.61325 D49 1.54210 0.00040 0.00000 0.05042 0.05186 1.59396 D50 -0.07229 -0.00025 0.00000 -0.04261 -0.04258 -0.11487 D51 -2.17191 0.00030 0.00000 -0.04266 -0.04244 -2.21435 D52 2.07761 0.00087 0.00000 -0.04532 -0.04493 2.03268 D53 2.00642 -0.00055 0.00000 -0.02733 -0.02720 1.97923 D54 -0.09320 -0.00001 0.00000 -0.02738 -0.02705 -0.12025 D55 -2.12686 0.00057 0.00000 -0.03004 -0.02955 -2.15641 D56 -2.25578 -0.00069 0.00000 -0.00418 -0.00426 -2.26005 D57 1.92778 -0.00014 0.00000 -0.00424 -0.00412 1.92366 D58 -0.10588 0.00043 0.00000 -0.00690 -0.00662 -0.11250 D59 0.53953 -0.00150 0.00000 -0.04577 -0.04594 0.49359 D60 -1.66048 -0.00013 0.00000 -0.01714 -0.01696 -1.67745 D61 2.56586 -0.00038 0.00000 -0.02812 -0.02817 2.53768 Item Value Threshold Converged? Maximum Force 0.003922 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.271549 0.001800 NO RMS Displacement 0.063590 0.001200 NO Predicted change in Energy=-3.344549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.843319 6.328586 -1.643662 2 6 0 -4.397476 4.066108 -0.265595 3 6 0 -5.392938 5.033194 -0.376625 4 6 0 -5.106448 6.198084 -1.084197 5 1 0 -3.643213 7.155661 -2.346165 6 1 0 -4.643551 3.062489 0.112979 7 1 0 -6.425149 4.815093 -0.061544 8 1 0 -5.905993 6.912406 -1.333052 9 6 0 -3.933561 4.762910 -3.043361 10 1 0 -2.971818 5.074203 -3.483478 11 6 0 -4.227310 3.536742 -2.393544 12 1 0 -3.561868 2.730726 -2.106945 13 6 0 -5.196533 5.198067 -3.715615 14 6 0 -5.660990 3.242676 -2.647239 15 8 0 -6.421843 2.334997 -2.353489 16 8 0 -5.506125 6.144910 -4.421442 17 8 0 -6.213303 4.268167 -3.438550 18 6 0 -2.662387 5.765986 -0.928458 19 1 0 -2.331714 6.540255 -0.181640 20 1 0 -1.812442 5.613549 -1.647831 21 6 0 -2.944122 4.450424 -0.225989 22 1 0 -2.636881 4.520806 0.853864 23 1 0 -2.315279 3.656798 -0.692103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.706468 0.000000 3 C 2.384269 1.392310 0.000000 4 C 1.387633 2.391249 1.392732 0.000000 5 H 1.103451 3.800398 3.383118 2.156518 0.000000 6 H 3.793883 1.100509 2.164479 3.388135 4.878742 7 H 3.385204 2.171191 1.101047 2.167362 4.293823 8 H 2.166090 3.393597 2.170119 1.100662 2.491132 9 C 2.102056 2.901161 3.051935 2.696982 2.509112 10 H 2.391216 3.661083 3.939039 3.402396 2.465101 11 C 2.916190 2.199398 2.768757 3.093544 3.666059 12 H 3.638468 2.423233 3.412943 3.931198 4.432143 13 C 2.720707 3.717857 3.348822 2.816471 2.849626 14 C 3.719400 2.818996 2.904048 3.388961 4.412881 15 O 4.806391 3.384392 3.499557 4.273735 5.564138 16 O 3.242641 4.777195 4.196340 3.361514 2.966283 17 O 3.617150 3.661380 3.260928 3.239242 4.017000 18 C 1.490851 2.517838 2.880522 2.486845 2.214297 19 H 2.113590 3.224256 3.417652 2.937829 2.604596 20 H 2.153081 3.314748 3.843530 3.392615 2.493492 21 C 2.519097 1.503831 2.521708 2.909724 3.507447 22 H 3.310770 2.135330 3.061453 3.559228 4.265601 23 H 3.221618 2.164483 3.386144 3.795062 4.091622 6 7 8 9 10 6 H 0.000000 7 H 2.505228 0.000000 8 H 4.301933 2.506986 0.000000 9 C 3.654859 3.886124 3.381712 0.000000 10 H 4.447042 4.868497 4.075868 1.102523 0.000000 11 C 2.584730 3.450058 3.916340 1.418463 2.264509 12 H 2.491620 4.089820 4.855953 2.268216 2.781166 13 C 4.418666 3.874067 3.019751 1.495454 2.240220 14 C 2.947279 3.121259 3.905641 2.334959 3.359379 15 O 3.126505 3.376966 4.718057 3.544324 4.547834 16 O 5.550345 4.649917 3.207351 2.506390 2.906699 17 O 4.065851 3.427562 3.394048 2.366045 3.340499 18 C 3.509771 3.976696 3.463950 2.663617 2.665040 19 H 4.186436 4.443739 3.773555 3.730190 3.668947 20 H 4.198040 4.942763 4.306190 2.677730 2.237107 21 C 2.220207 3.503937 4.007446 3.002369 3.316790 22 H 2.588884 3.908395 4.603200 4.114408 4.385312 23 H 2.534208 4.316281 4.889072 3.061166 3.198727 11 12 13 14 15 11 C 0.000000 12 H 1.083796 0.000000 13 C 2.333937 3.368637 0.000000 14 C 1.485353 2.227178 2.276115 0.000000 15 O 2.502353 2.897730 3.399108 1.220273 0.000000 16 O 3.542637 4.560009 1.220882 3.405105 4.430621 17 O 2.360336 3.341706 1.405454 1.408139 2.226655 18 C 3.092731 3.377973 3.809550 4.279360 5.285443 19 H 4.184124 4.442138 4.743167 5.295025 6.255420 20 H 3.271208 3.403227 3.987534 4.629382 5.700302 21 C 2.679492 2.622397 4.220167 3.834381 4.593020 22 H 3.747466 3.581393 5.281158 4.799643 5.421329 23 H 2.562260 2.100803 4.451826 3.897157 4.622903 16 17 18 19 20 16 O 0.000000 17 O 2.233459 0.000000 18 C 4.520107 4.599242 0.000000 19 H 5.311225 5.553070 1.125422 0.000000 20 H 4.649576 4.938047 1.123896 1.810564 0.000000 21 C 5.199709 4.587081 1.517742 2.178166 2.157590 22 H 6.220863 5.592803 2.174349 2.289884 2.851713 23 H 5.502742 4.807425 2.150586 2.928338 2.234981 21 22 23 21 C 0.000000 22 H 1.124915 0.000000 23 H 1.114696 1.799986 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 1.279872 1.326066 0.267720 2 6 0 1.259183 -1.378610 0.363986 3 6 0 0.814490 -0.673921 1.479417 4 6 0 0.827287 0.717874 1.429957 5 1 0 1.144632 2.413179 0.135428 6 1 0 1.084476 -2.462710 0.291010 7 1 0 0.311983 -1.195019 2.309025 8 1 0 0.338905 1.310194 2.218688 9 6 0 -0.217882 0.675389 -1.055909 10 1 0 0.176916 1.325660 -1.853931 11 6 0 -0.293809 -0.741040 -1.056955 12 1 0 0.109007 -1.453336 -1.767580 13 6 0 -1.384762 1.160540 -0.256282 14 6 0 -1.480467 -1.113533 -0.244941 15 8 0 -2.019510 -2.163178 0.066101 16 8 0 -1.816385 2.262723 0.042794 17 8 0 -2.106700 0.055917 0.227364 18 6 0 2.388234 0.696989 -0.505864 19 1 0 3.351846 1.041213 -0.037317 20 1 0 2.380813 1.072503 -1.565144 21 6 0 2.332038 -0.819532 -0.529278 22 1 0 3.317100 -1.243346 -0.189472 23 1 0 2.179975 -1.153372 -1.581881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498262 0.8804982 0.6679081 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 470.3597667872 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.014208 0.002987 0.013934 Ang= 2.31 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) = -0.490908574831E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010909685 0.000940126 -0.005079984 2 6 0.010423291 -0.001452985 -0.003403060 3 6 0.000359863 -0.004213185 0.002209483 4 6 -0.009068306 0.000951161 0.001907215 5 1 0.000712865 0.000420909 0.000189251 6 1 0.000093813 -0.000405997 0.001031983 7 1 0.000267204 -0.000033265 0.000708013 8 1 -0.000626158 0.000221599 0.000242966 9 6 -0.001817365 -0.005666807 -0.004954106 10 1 -0.003535044 -0.003967242 0.004381649 11 6 -0.006585786 0.015272523 0.001647598 12 1 0.005667338 -0.002180831 -0.001699543 13 6 0.000977769 -0.001057804 -0.000951542 14 6 0.000206343 -0.000793975 -0.002734852 15 8 -0.000662837 -0.001908029 0.001867916 16 8 0.000146400 0.000215535 -0.000226924 17 8 -0.000888637 0.001597182 -0.001154958 18 6 0.003309736 0.003412101 -0.000637077 19 1 0.000963657 -0.000947701 0.000663727 20 1 0.000299961 0.002409763 0.000428454 21 6 -0.012981882 0.002255685 0.005030604 22 1 -0.000252060 0.000405443 -0.000121856 23 1 0.002080148 -0.005474209 0.000655043 ------------------------------------------------------------------- Cartesian Forces: Max 0.015272523 RMS 0.003985209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010640727 RMS 0.002537141 Search for a saddle point. Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29150 -0.01098 0.00679 0.00788 0.00966 Eigenvalues --- 0.01387 0.01462 0.01550 0.01949 0.02132 Eigenvalues --- 0.02393 0.02671 0.02740 0.03074 0.03242 Eigenvalues --- 0.03522 0.04076 0.04564 0.04717 0.05149 Eigenvalues --- 0.05831 0.06507 0.07550 0.08480 0.09243 Eigenvalues --- 0.09413 0.09892 0.10449 0.11236 0.11327 Eigenvalues --- 0.12095 0.14634 0.14997 0.16290 0.16742 Eigenvalues --- 0.19029 0.19407 0.21080 0.23815 0.24884 Eigenvalues --- 0.27568 0.30384 0.31816 0.33024 0.34878 Eigenvalues --- 0.35283 0.35904 0.36352 0.37303 0.39385 Eigenvalues --- 0.40527 0.40627 0.40903 0.42462 0.44976 Eigenvalues --- 0.47750 0.49129 0.50727 0.58804 0.68806 Eigenvalues --- 0.95589 0.97308 1.21785 Eigenvectors required to have negative eigenvalues: A41 R11 R1 R13 R4 1 0.30031 -0.25530 -0.23970 0.23111 -0.22241 A34 A16 R7 R16 D36 1 0.21874 0.21143 0.19992 0.19321 -0.18790 RFO step: Lambda0=4.604035988D-05 Lambda=-1.16273893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06338019 RMS(Int)= 0.00330811 Iteration 2 RMS(Cart)= 0.00619429 RMS(Int)= 0.00121013 Iteration 3 RMS(Cart)= 0.00002659 RMS(Int)= 0.00121000 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00121000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62225 0.01064 0.00000 -0.00044 -0.00007 2.62218 R2 2.08522 0.00032 0.00000 0.00449 0.00449 2.08971 R3 2.81730 -0.00160 0.00000 0.00318 0.00343 2.82073 R4 2.63108 -0.00071 0.00000 -0.00196 -0.00225 2.62883 R5 2.07966 0.00070 0.00000 0.00478 0.00478 2.08445 R6 2.84183 -0.01019 0.00000 -0.03911 -0.03943 2.80240 R7 2.63188 0.00422 0.00000 0.00638 0.00646 2.63835 R8 2.08068 -0.00004 0.00000 -0.00034 -0.00034 2.08034 R9 2.07995 0.00054 0.00000 0.00052 0.00052 2.08047 R10 2.08347 -0.00335 0.00000 -0.02600 -0.02728 2.05619 R11 2.68051 -0.00859 0.00000 -0.03107 -0.03257 2.64793 R12 2.82600 0.00000 0.00000 0.00922 0.00898 2.83498 R13 4.22752 0.00447 0.00000 0.14065 0.13869 4.36621 R14 2.04808 0.00880 0.00000 0.01212 0.01194 2.06001 R15 2.80691 0.00106 0.00000 -0.00224 -0.00202 2.80489 R16 3.96994 0.00113 0.00000 0.16448 0.16669 4.13663 R17 2.30713 0.00026 0.00000 0.00078 0.00078 2.30791 R18 2.65592 0.00064 0.00000 -0.00483 -0.00494 2.65098 R19 2.30598 0.00228 0.00000 0.00260 0.00260 2.30858 R20 2.66100 0.00189 0.00000 0.01626 0.01648 2.67747 R21 2.12674 0.00007 0.00000 0.00284 0.00284 2.12958 R22 2.12385 -0.00132 0.00000 -0.01315 -0.01300 2.11086 R23 2.86812 0.00375 0.00000 0.02701 0.02829 2.89641 R24 2.12578 -0.00016 0.00000 0.00175 0.00175 2.12753 R25 2.10647 0.00167 0.00000 0.03228 0.03318 2.13965 A1 2.08546 0.00206 0.00000 -0.01159 -0.01203 2.07344 A2 2.08534 -0.00218 0.00000 0.00023 -0.00006 2.08528 A3 2.03154 0.00027 0.00000 -0.00176 -0.00163 2.02992 A4 2.09555 0.00002 0.00000 0.00299 0.00321 2.09876 A5 2.11246 -0.00005 0.00000 -0.01436 -0.01518 2.09729 A6 2.02650 -0.00033 0.00000 0.00966 0.01027 2.03677 A7 2.06508 0.00067 0.00000 -0.00202 -0.00219 2.06289 A8 2.10582 -0.00062 0.00000 0.00116 0.00118 2.10700 A9 2.09891 0.00006 0.00000 -0.00071 -0.00052 2.09839 A10 2.06093 -0.00171 0.00000 0.00858 0.00913 2.07005 A11 2.10488 0.00126 0.00000 -0.00592 -0.00621 2.09866 A12 2.10396 0.00045 0.00000 -0.00104 -0.00124 2.10272 A13 2.22382 -0.00144 0.00000 -0.03652 -0.03805 2.18577 A14 2.06587 0.00072 0.00000 0.00629 0.00490 2.07077 A15 1.85728 0.00104 0.00000 -0.00112 -0.00039 1.85689 A16 1.76460 0.00578 0.00000 0.00229 0.00201 1.76661 A17 2.26123 -0.00355 0.00000 0.00785 0.00647 2.26770 A18 1.86793 0.00188 0.00000 0.01253 0.01215 1.88008 A19 2.08353 0.00078 0.00000 -0.01031 -0.00880 2.07473 A20 1.78707 0.00791 0.00000 0.11258 0.11260 1.89967 A21 2.34580 -0.00022 0.00000 -0.00627 -0.00595 2.33985 A22 1.90692 -0.00002 0.00000 0.00067 0.00003 1.90695 A23 2.03046 0.00024 0.00000 0.00559 0.00590 2.03636 A24 2.35741 -0.00082 0.00000 0.00037 0.00025 2.35766 A25 1.90751 -0.00134 0.00000 -0.00816 -0.00826 1.89925 A26 2.01797 0.00215 0.00000 0.00716 0.00706 2.02503 A27 1.88480 -0.00157 0.00000 -0.00476 -0.00518 1.87962 A28 1.86655 0.00181 0.00000 0.00616 0.00606 1.87262 A29 1.92108 -0.00138 0.00000 -0.01090 -0.01033 1.91075 A30 1.98460 -0.00136 0.00000 -0.01335 -0.01491 1.96969 A31 1.87115 0.00086 0.00000 -0.02894 -0.02996 1.84118 A32 1.92169 -0.00052 0.00000 -0.02565 -0.02522 1.89648 A33 1.89554 0.00070 0.00000 0.06955 0.07068 1.96622 A34 1.73755 -0.00083 0.00000 -0.02772 -0.02360 1.71395 A35 1.97004 0.00424 0.00000 0.02095 0.02097 1.99101 A36 1.88097 -0.00086 0.00000 -0.00569 -0.00469 1.87629 A37 1.93076 -0.00443 0.00000 0.00358 0.00112 1.93188 A38 1.91704 -0.00013 0.00000 -0.02823 -0.02963 1.88741 A39 1.89533 -0.00027 0.00000 0.01445 0.01633 1.91166 A40 1.86698 0.00133 0.00000 -0.00720 -0.00681 1.86016 A41 1.83456 -0.00476 0.00000 -0.10447 -0.10480 1.72975 D1 2.96431 -0.00010 0.00000 0.03046 0.03133 2.99564 D2 -0.00296 -0.00014 0.00000 0.02009 0.02028 0.01732 D3 -0.61324 0.00035 0.00000 -0.00348 -0.00251 -0.61575 D4 2.70268 0.00031 0.00000 -0.01386 -0.01357 2.68911 D5 -1.47600 -0.00091 0.00000 -0.01996 -0.01956 -1.49555 D6 2.78013 -0.00222 0.00000 0.01654 0.01771 2.79784 D7 0.64902 -0.00114 0.00000 -0.05636 -0.05609 0.59293 D8 1.24274 -0.00001 0.00000 -0.05530 -0.05514 1.18760 D9 -0.78431 -0.00132 0.00000 -0.01881 -0.01787 -0.80219 D10 -2.91543 -0.00025 0.00000 -0.09171 -0.09167 -3.00710 D11 -2.93625 -0.00089 0.00000 0.00857 0.00776 -2.92849 D12 0.03084 -0.00021 0.00000 -0.00166 -0.00191 0.02893 D13 0.54822 0.00039 0.00000 0.01254 0.01148 0.55970 D14 -2.76788 0.00107 0.00000 0.00231 0.00180 -2.76607 D15 -0.46209 -0.00188 0.00000 -0.06652 -0.06578 -0.52787 D16 1.65793 0.00004 0.00000 -0.09265 -0.09315 1.56478 D17 -2.58981 -0.00128 0.00000 -0.10264 -0.10341 -2.69322 D18 3.00948 -0.00071 0.00000 -0.06168 -0.06109 2.94840 D19 -1.15369 0.00121 0.00000 -0.08781 -0.08845 -1.24214 D20 0.88177 -0.00012 0.00000 -0.09780 -0.09872 0.78305 D21 0.00322 0.00035 0.00000 0.02115 0.02096 0.02418 D22 2.97058 0.00048 0.00000 0.03101 0.03153 3.00212 D23 -2.96459 -0.00026 0.00000 0.03115 0.03041 -2.93417 D24 0.00277 -0.00013 0.00000 0.04101 0.04099 0.04376 D25 -1.34145 0.00252 0.00000 0.01971 0.02367 -1.31778 D26 2.41413 0.00143 0.00000 0.08305 0.08654 2.50067 D27 0.13214 -0.00278 0.00000 0.07263 0.07410 0.20625 D28 -2.60264 -0.00081 0.00000 0.04722 0.04767 -2.55497 D29 2.71691 -0.00176 0.00000 0.01901 0.02082 2.73772 D30 -0.01788 0.00020 0.00000 -0.00640 -0.00562 -0.02349 D31 -0.46821 0.00004 0.00000 -0.03247 -0.03342 -0.50163 D32 2.66961 0.00016 0.00000 -0.03568 -0.03746 2.63215 D33 -3.11253 -0.00003 0.00000 0.03129 0.03176 -3.08077 D34 0.02530 0.00008 0.00000 0.02808 0.02771 0.05301 D35 -0.35040 0.00598 0.00000 0.02057 0.02021 -0.33019 D36 1.11408 -0.00114 0.00000 0.03951 0.04270 1.15677 D37 -2.47664 -0.00327 0.00000 0.07257 0.07609 -2.40055 D38 3.11845 -0.00059 0.00000 -0.04735 -0.04745 3.07100 D39 0.00507 -0.00042 0.00000 -0.01712 -0.01786 -0.01279 D40 0.33452 0.00238 0.00000 -0.07398 -0.07396 0.26055 D41 -2.77887 0.00254 0.00000 -0.04375 -0.04437 -2.82324 D42 0.51368 0.00178 0.00000 -0.12196 -0.12167 0.39201 D43 -0.02221 -0.00031 0.00000 -0.03880 -0.03870 -0.06091 D44 3.11638 -0.00022 0.00000 -0.04138 -0.04198 3.07440 D45 0.01092 0.00046 0.00000 0.03488 0.03521 0.04613 D46 -3.10858 0.00063 0.00000 0.05863 0.05853 -3.05006 D47 -0.58908 0.00076 0.00000 0.01780 0.01757 -0.57151 D48 -2.61325 -0.00115 0.00000 0.03231 0.03174 -2.58151 D49 1.59396 -0.00139 0.00000 0.04124 0.04142 1.63538 D50 -0.11487 0.00065 0.00000 0.08078 0.08061 -0.03426 D51 -2.21435 -0.00097 0.00000 0.09384 0.09370 -2.12065 D52 2.03268 -0.00234 0.00000 0.10995 0.10923 2.14191 D53 1.97923 0.00169 0.00000 0.06126 0.06118 2.04041 D54 -0.12025 0.00006 0.00000 0.07432 0.07427 -0.04598 D55 -2.15641 -0.00130 0.00000 0.09043 0.08980 -2.06661 D56 -2.26005 0.00284 0.00000 0.05244 0.05087 -2.20918 D57 1.92366 0.00122 0.00000 0.06550 0.06396 1.98762 D58 -0.11250 -0.00015 0.00000 0.08161 0.07949 -0.03301 D59 0.49359 0.00427 0.00000 0.14283 0.13930 0.63289 D60 -1.67745 0.00207 0.00000 0.10416 0.10021 -1.57723 D61 2.53768 0.00164 0.00000 0.13378 0.13039 2.66807 Item Value Threshold Converged? Maximum Force 0.010641 0.000450 NO RMS Force 0.002537 0.000300 NO Maximum Displacement 0.325929 0.001800 NO RMS Displacement 0.064736 0.001200 NO Predicted change in Energy=-4.899347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.806993 6.300572 -1.641606 2 6 0 -4.380173 4.051672 -0.227001 3 6 0 -5.370023 5.020298 -0.358031 4 6 0 -5.066914 6.180743 -1.072686 5 1 0 -3.608545 7.148786 -2.322789 6 1 0 -4.633020 3.046143 0.149401 7 1 0 -6.408961 4.806134 -0.063670 8 1 0 -5.855260 6.910943 -1.312235 9 6 0 -3.995222 4.816817 -3.077732 10 1 0 -3.047821 5.102809 -3.530031 11 6 0 -4.248890 3.597758 -2.435093 12 1 0 -3.557425 2.817448 -2.116758 13 6 0 -5.268578 5.203246 -3.770447 14 6 0 -5.666329 3.238855 -2.690340 15 8 0 -6.376801 2.280347 -2.427827 16 8 0 -5.589723 6.123726 -4.506067 17 8 0 -6.261839 4.257953 -3.474110 18 6 0 -2.623583 5.730912 -0.932330 19 1 0 -2.263836 6.509987 -0.201863 20 1 0 -1.785561 5.592584 -1.657805 21 6 0 -2.953025 4.449001 -0.159424 22 1 0 -2.699609 4.618235 0.924391 23 1 0 -2.286131 3.607866 -0.519628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717939 0.000000 3 C 2.393685 1.391117 0.000000 4 C 1.387598 2.391598 1.396153 0.000000 5 H 1.105829 3.818357 3.390212 2.150977 0.000000 6 H 3.805435 1.103041 2.167475 3.392268 4.898260 7 H 3.390202 2.170684 1.100867 2.169967 4.293480 8 H 2.162507 3.395445 2.172672 1.100939 2.474978 9 C 2.073503 2.976625 3.054219 2.651231 2.481439 10 H 2.361594 3.713496 3.932050 3.358158 2.440875 11 C 2.851332 2.258084 2.755857 3.032677 3.610049 12 H 3.524231 2.402375 3.351295 3.831501 4.336537 13 C 2.805765 3.830325 3.418822 2.876470 2.938801 14 C 3.732436 2.895325 2.949746 3.410397 4.433636 15 O 4.835728 3.459444 3.578407 4.331894 5.601426 16 O 3.378540 4.905794 4.297910 3.473425 3.121300 17 O 3.681933 3.758581 3.329633 3.300273 4.089306 18 C 1.492664 2.530404 2.894430 2.488356 2.216731 19 H 2.120861 3.243890 3.448472 2.953638 2.591261 20 H 2.141891 3.339704 3.855553 3.384608 2.487416 21 C 2.520801 1.482967 2.491526 2.881233 3.521178 22 H 3.262040 2.114473 2.989543 3.468989 4.215926 23 H 3.289760 2.160465 3.395801 3.828619 4.187873 6 7 8 9 10 6 H 0.000000 7 H 2.509370 0.000000 8 H 4.308937 2.509128 0.000000 9 C 3.735835 3.861453 3.310904 0.000000 10 H 4.503438 4.837452 4.008701 1.088088 0.000000 11 C 2.670477 3.427788 3.849472 1.401226 2.215092 12 H 2.518865 4.037487 4.762773 2.261109 2.734943 13 C 4.519097 3.898508 3.050120 1.500205 2.235990 14 C 3.028035 3.147580 3.926716 2.330801 3.322046 15 O 3.204579 3.459751 4.791553 3.539488 4.501473 16 O 5.662171 4.705539 3.300118 2.508104 2.907952 17 O 4.153477 3.457348 3.446355 2.367909 3.323676 18 C 3.523629 3.992352 3.461292 2.705498 2.706020 19 H 4.211250 4.483779 3.780479 3.759674 3.697497 20 H 4.225917 4.953342 4.291846 2.738725 2.310500 21 C 2.210377 3.475660 3.976569 3.120575 3.434741 22 H 2.609628 3.843288 4.496348 4.211299 4.494212 23 H 2.504200 4.317577 4.927193 3.305518 3.446382 11 12 13 14 15 11 C 0.000000 12 H 1.090113 0.000000 13 C 2.323903 3.369683 0.000000 14 C 1.484283 2.225771 2.276767 0.000000 15 O 2.502725 2.886889 3.402076 1.221647 0.000000 16 O 3.530903 4.557467 1.221292 3.409576 4.439610 17 O 2.359529 3.351316 1.402840 1.416858 2.240279 18 C 3.074129 3.280732 3.915270 4.308045 5.313150 19 H 4.172390 4.356035 4.844671 5.335708 6.305653 20 H 3.263664 3.324383 4.092218 4.654732 5.713435 21 C 2.753644 2.618859 4.355475 3.902821 4.644455 22 H 3.837679 3.636931 5.383618 4.875489 5.497712 23 H 2.742541 2.189012 4.691274 4.034092 4.705010 16 17 18 19 20 16 O 0.000000 17 O 2.235572 0.000000 18 C 4.660889 4.676234 0.000000 19 H 5.453154 5.635892 1.126924 0.000000 20 H 4.781878 5.011713 1.117018 1.786096 0.000000 21 C 5.352587 4.687419 1.532713 2.173578 2.217183 22 H 6.333178 5.671516 2.165928 2.244342 2.907332 23 H 5.756297 4.995781 2.188953 2.919550 2.342034 21 22 23 21 C 0.000000 22 H 1.125840 0.000000 23 H 1.132256 1.810249 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 1.256329 1.364119 0.223088 2 6 0 1.376499 -1.347540 0.363290 3 6 0 0.897264 -0.649269 1.466901 4 6 0 0.851130 0.744349 1.396599 5 1 0 1.091224 2.451750 0.110583 6 1 0 1.244009 -2.440580 0.296893 7 1 0 0.405885 -1.178881 2.297543 8 1 0 0.359747 1.327544 2.190635 9 6 0 -0.287669 0.711453 -0.997369 10 1 0 0.047714 1.357915 -1.805788 11 6 0 -0.277932 -0.689458 -1.025496 12 1 0 0.197898 -1.371848 -1.729964 13 6 0 -1.503502 1.110748 -0.214471 14 6 0 -1.448097 -1.165125 -0.246042 15 8 0 -1.941031 -2.256551 -0.004736 16 8 0 -2.018084 2.181800 0.067678 17 8 0 -2.146458 -0.041653 0.261490 18 6 0 2.382103 0.780966 -0.564700 19 1 0 3.339856 1.186917 -0.131260 20 1 0 2.342097 1.165895 -1.612535 21 6 0 2.424288 -0.749768 -0.499262 22 1 0 3.423311 -1.055277 -0.079582 23 1 0 2.370374 -1.175057 -1.547225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590765 0.8495009 0.6455401 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 468.0549022379 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.003720 -0.004128 -0.022895 Ang= -2.70 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) = -0.493640195730E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007726282 0.006011318 -0.002182225 2 6 -0.004602512 0.002084829 -0.002593287 3 6 0.000845891 -0.005903182 0.000082149 4 6 -0.009041034 0.002561944 0.003425092 5 1 0.001220884 -0.000803286 0.000549579 6 1 0.000428166 0.000730096 -0.001117055 7 1 0.000249147 0.000379541 0.000767443 8 1 -0.001009216 -0.000508117 -0.000083840 9 6 -0.003326001 -0.002764184 -0.007314111 10 1 0.005735241 0.002526626 -0.000475121 11 6 -0.006102171 -0.006646310 0.010285138 12 1 0.003513185 0.001203714 -0.002828273 13 6 0.000424951 0.003390980 0.001468524 14 6 -0.002368900 0.000138607 -0.003510402 15 8 0.001002446 0.003543357 0.000749284 16 8 0.000359561 -0.001225880 0.001154055 17 8 0.001092362 -0.003891333 0.000915347 18 6 -0.004950733 -0.000829927 0.004007432 19 1 -0.000484598 -0.000301445 0.000478191 20 1 0.001608509 -0.005148697 -0.000663370 21 6 0.011491348 0.002134418 -0.005642466 22 1 0.000235943 -0.000955345 0.000399076 23 1 -0.004048753 0.004272275 0.002128840 ------------------------------------------------------------------- Cartesian Forces: Max 0.011491348 RMS 0.003694427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009519814 RMS 0.002109935 Search for a saddle point. Step number 15 out of a maximum of 137 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 --- -0.28799 -0.00072 0.00661 0.00935 0.01042 Eigenvalues --- 0.01384 0.01461 0.01655 0.02034 0.02165 Eigenvalues --- 0.02364 0.02665 0.02781 0.03157 0.03293 Eigenvalues --- 0.03532 0.04070 0.04594 0.04731 0.05209 Eigenvalues --- 0.05918 0.06534 0.07504 0.08465 0.09240 Eigenvalues --- 0.09517 0.09904 0.10567 0.11285 0.11330 Eigenvalues --- 0.12107 0.14543 0.14981 0.16281 0.16719 Eigenvalues --- 0.19015 0.19464 0.20937 0.23823 0.25261 Eigenvalues --- 0.27634 0.30376 0.31926 0.33247 0.34893 Eigenvalues --- 0.35273 0.35905 0.36351 0.37361 0.39344 Eigenvalues --- 0.40579 0.40701 0.40991 0.42781 0.44956 Eigenvalues --- 0.47737 0.49098 0.50748 0.58825 0.68723 Eigenvalues --- 0.95622 0.97339 1.19791 Eigenvectors required to have negative eigenvalues: A41 R11 R1 R13 R4 1 0.28587 -0.25010 -0.23948 0.23605 -0.22090 A34 D36 A16 R7 R16 1 0.21899 -0.20261 0.19795 0.19767 0.19220 RFO step: Lambda0=1.417308098D-05 Lambda=-4.12600101D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.08285588 RMS(Int)= 0.00813599 Iteration 2 RMS(Cart)= 0.01583031 RMS(Int)= 0.00222338 Iteration 3 RMS(Cart)= 0.00024735 RMS(Int)= 0.00221926 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00221926 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00221926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62218 0.00952 0.00000 0.00337 0.00370 2.62588 R2 2.08971 -0.00074 0.00000 -0.00263 -0.00263 2.08709 R3 2.82073 0.00083 0.00000 -0.01480 -0.01538 2.80535 R4 2.62883 -0.00156 0.00000 -0.00081 -0.00041 2.62842 R5 2.08445 -0.00114 0.00000 0.00173 0.00173 2.08617 R6 2.80240 0.00389 0.00000 0.01340 0.01339 2.81579 R7 2.63835 0.00249 0.00000 0.00727 0.00804 2.64638 R8 2.08034 -0.00010 0.00000 -0.00054 -0.00054 2.07979 R9 2.08047 0.00040 0.00000 0.00038 0.00038 2.08085 R10 2.05619 0.00581 0.00000 0.01272 0.01324 2.06943 R11 2.64793 0.00429 0.00000 0.02743 0.02523 2.67317 R12 2.83498 -0.00134 0.00000 -0.01891 -0.01895 2.81603 R13 4.36621 0.00126 0.00000 0.11573 0.11857 4.48478 R14 2.06001 -0.00144 0.00000 0.01464 0.01219 2.07221 R15 2.80489 -0.00015 0.00000 0.00453 0.00427 2.80916 R16 4.13663 -0.00061 0.00000 0.17639 0.17387 4.31051 R17 2.30791 -0.00171 0.00000 -0.00125 -0.00125 2.30666 R18 2.65098 0.00133 0.00000 0.01893 0.01956 2.67054 R19 2.30858 -0.00320 0.00000 -0.00073 -0.00073 2.30785 R20 2.67747 -0.00286 0.00000 -0.01682 -0.01650 2.66098 R21 2.12958 -0.00005 0.00000 0.00328 0.00328 2.13285 R22 2.11086 0.00328 0.00000 0.00286 0.00257 2.11343 R23 2.89641 -0.00648 0.00000 -0.02516 -0.02456 2.87185 R24 2.12753 0.00029 0.00000 0.00100 0.00100 2.12852 R25 2.13965 -0.00517 0.00000 -0.00978 -0.00842 2.13124 A1 2.07344 0.00218 0.00000 0.01445 0.01583 2.08926 A2 2.08528 -0.00080 0.00000 0.00865 0.00564 2.09092 A3 2.02992 -0.00094 0.00000 -0.01169 -0.01067 2.01925 A4 2.09876 -0.00121 0.00000 -0.00073 -0.00091 2.09785 A5 2.09729 0.00200 0.00000 -0.01558 -0.01699 2.08029 A6 2.03677 -0.00092 0.00000 -0.00539 -0.00610 2.03067 A7 2.06289 0.00089 0.00000 -0.00472 -0.00594 2.05695 A8 2.10700 -0.00032 0.00000 0.00461 0.00517 2.11217 A9 2.09839 -0.00036 0.00000 -0.00062 -0.00008 2.09831 A10 2.07005 -0.00369 0.00000 0.00661 0.00532 2.07537 A11 2.09866 0.00264 0.00000 0.00323 0.00389 2.10256 A12 2.10272 0.00093 0.00000 -0.00815 -0.00759 2.09513 A13 2.18577 0.00026 0.00000 -0.01567 -0.01858 2.16719 A14 2.07077 0.00184 0.00000 0.04185 0.04468 2.11544 A15 1.85689 -0.00079 0.00000 0.00480 0.00452 1.86141 A16 1.76661 -0.00038 0.00000 -0.06783 -0.06864 1.69796 A17 2.26770 -0.00466 0.00000 -0.08028 -0.08468 2.18302 A18 1.88008 -0.00039 0.00000 -0.00890 -0.00869 1.87139 A19 2.07473 0.00469 0.00000 0.05128 0.04991 2.12464 A20 1.89967 -0.00079 0.00000 -0.01593 -0.02779 1.87188 A21 2.33985 0.00014 0.00000 0.01032 0.01061 2.35046 A22 1.90695 -0.00015 0.00000 -0.00356 -0.00417 1.90279 A23 2.03636 0.00002 0.00000 -0.00681 -0.00651 2.02985 A24 2.35766 0.00043 0.00000 -0.00553 -0.00508 2.35258 A25 1.89925 0.00019 0.00000 0.00314 0.00219 1.90144 A26 2.02503 -0.00058 0.00000 0.00303 0.00339 2.02841 A27 1.87962 0.00120 0.00000 0.00538 0.00504 1.88466 A28 1.87262 -0.00204 0.00000 -0.02352 -0.02306 1.84955 A29 1.91075 0.00216 0.00000 0.06940 0.07089 1.98164 A30 1.96969 0.00331 0.00000 0.04094 0.03814 2.00783 A31 1.84118 0.00192 0.00000 -0.02327 -0.02346 1.81773 A32 1.89648 0.00012 0.00000 0.01733 0.01691 1.91339 A33 1.96622 -0.00547 0.00000 -0.08370 -0.08290 1.88332 A34 1.71395 0.00317 0.00000 0.02101 0.01980 1.73375 A35 1.99101 -0.00160 0.00000 -0.02375 -0.02912 1.96189 A36 1.87629 0.00087 0.00000 -0.00450 -0.00326 1.87303 A37 1.93188 0.00030 0.00000 0.02031 0.02083 1.95271 A38 1.88741 0.00044 0.00000 0.01153 0.01297 1.90037 A39 1.91166 0.00154 0.00000 -0.00991 -0.00612 1.90554 A40 1.86016 -0.00159 0.00000 0.00847 0.00682 1.86698 A41 1.72975 0.00428 0.00000 -0.03402 -0.03637 1.69339 D1 2.99564 -0.00046 0.00000 0.05570 0.05544 3.05108 D2 0.01732 0.00031 0.00000 0.04478 0.04456 0.06187 D3 -0.61575 0.00033 0.00000 0.07918 0.07883 -0.53692 D4 2.68911 0.00109 0.00000 0.06826 0.06794 2.75705 D5 -1.49555 -0.00126 0.00000 -0.17607 -0.17545 -1.67101 D6 2.79784 -0.00351 0.00000 -0.17101 -0.17016 2.62768 D7 0.59293 -0.00047 0.00000 -0.14568 -0.14703 0.44590 D8 1.18760 0.00033 0.00000 -0.14648 -0.14622 1.04138 D9 -0.80219 -0.00193 0.00000 -0.14142 -0.14093 -0.94311 D10 -3.00710 0.00112 0.00000 -0.11608 -0.11780 -3.12489 D11 -2.92849 -0.00108 0.00000 -0.00814 -0.00722 -2.93571 D12 0.02893 0.00022 0.00000 -0.01270 -0.01243 0.01650 D13 0.55970 -0.00047 0.00000 0.06507 0.06548 0.62518 D14 -2.76607 0.00083 0.00000 0.06051 0.06027 -2.70580 D15 -0.52787 -0.00126 0.00000 -0.13839 -0.13668 -0.66455 D16 1.56478 -0.00110 0.00000 -0.14175 -0.14040 1.42438 D17 -2.69322 -0.00234 0.00000 -0.12333 -0.12277 -2.81598 D18 2.94840 -0.00060 0.00000 -0.06869 -0.06783 2.88056 D19 -1.24214 -0.00043 0.00000 -0.07205 -0.07155 -1.31369 D20 0.78305 -0.00167 0.00000 -0.05363 -0.05392 0.72913 D21 0.02418 0.00130 0.00000 -0.02846 -0.02897 -0.00479 D22 3.00212 0.00070 0.00000 -0.01641 -0.01703 2.98509 D23 -2.93417 0.00000 0.00000 -0.02450 -0.02439 -2.95856 D24 0.04376 -0.00060 0.00000 -0.01245 -0.01244 0.03132 D25 -1.31778 0.00062 0.00000 0.12318 0.12749 -1.19029 D26 2.50067 -0.00148 0.00000 0.06470 0.06674 2.56741 D27 0.20625 -0.00159 0.00000 -0.10654 -0.10250 0.10375 D28 -2.55497 -0.00176 0.00000 -0.00782 -0.01063 -2.56560 D29 2.73772 0.00110 0.00000 -0.04066 -0.03442 2.70330 D30 -0.02349 0.00093 0.00000 0.05806 0.05745 0.03396 D31 -0.50163 0.00103 0.00000 0.00414 0.00543 -0.49620 D32 2.63215 0.00081 0.00000 -0.00452 -0.00190 2.63025 D33 -3.08077 -0.00088 0.00000 -0.03387 -0.03455 -3.11532 D34 0.05301 -0.00110 0.00000 -0.04253 -0.04188 0.01113 D35 -0.33019 -0.00238 0.00000 -0.16984 -0.16728 -0.49747 D36 1.15677 0.00011 0.00000 0.26632 0.25940 1.41618 D37 -2.40055 -0.00090 0.00000 0.14359 0.13895 -2.26160 D38 3.07100 0.00023 0.00000 -0.04131 -0.04271 3.02829 D39 -0.01279 -0.00054 0.00000 -0.05640 -0.05583 -0.06862 D40 0.26055 0.00231 0.00000 0.07640 0.07918 0.33974 D41 -2.82324 0.00154 0.00000 0.06130 0.06607 -2.75718 D42 0.39201 -0.00145 0.00000 -0.23413 -0.23079 0.16122 D43 -0.06091 0.00067 0.00000 0.00711 0.00674 -0.05417 D44 3.07440 0.00050 0.00000 0.00024 0.00101 3.07541 D45 0.04613 -0.00012 0.00000 0.02895 0.02924 0.07537 D46 -3.05006 -0.00076 0.00000 0.01742 0.01918 -3.03088 D47 -0.57151 -0.00298 0.00000 0.07112 0.07272 -0.49879 D48 -2.58151 -0.00264 0.00000 0.07777 0.07921 -2.50230 D49 1.63538 -0.00103 0.00000 0.11656 0.11296 1.74834 D50 -0.03426 0.00057 0.00000 0.16478 0.16506 0.13080 D51 -2.12065 0.00018 0.00000 0.17736 0.17849 -1.94216 D52 2.14191 0.00100 0.00000 0.16623 0.16650 2.30841 D53 2.04041 0.00016 0.00000 0.17228 0.17220 2.21260 D54 -0.04598 -0.00024 0.00000 0.18486 0.18562 0.13965 D55 -2.06661 0.00059 0.00000 0.17373 0.17364 -1.89297 D56 -2.20918 -0.00060 0.00000 0.10560 0.10781 -2.10137 D57 1.98762 -0.00100 0.00000 0.11818 0.12124 2.10886 D58 -0.03301 -0.00018 0.00000 0.10705 0.10925 0.07624 D59 0.63289 -0.00306 0.00000 0.06784 0.07011 0.70300 D60 -1.57723 -0.00234 0.00000 0.09108 0.09727 -1.47996 D61 2.66807 -0.00278 0.00000 0.07793 0.08139 2.74946 Item Value Threshold Converged? Maximum Force 0.009520 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.346673 0.001800 NO RMS Displacement 0.091700 0.001200 NO Predicted change in Energy=-3.157174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770438 6.364609 -1.599317 2 6 0 -4.415716 4.057658 -0.306533 3 6 0 -5.387485 5.047831 -0.405695 4 6 0 -5.050144 6.231031 -1.074557 5 1 0 -3.516458 7.254044 -2.202795 6 1 0 -4.688804 3.043786 0.034352 7 1 0 -6.434312 4.844381 -0.133605 8 1 0 -5.828262 6.975563 -1.304139 9 6 0 -4.015411 4.822077 -3.142872 10 1 0 -3.076250 5.116884 -3.622771 11 6 0 -4.204139 3.605192 -2.446735 12 1 0 -3.416402 2.873096 -2.232352 13 6 0 -5.333069 5.182027 -3.738556 14 6 0 -5.617864 3.194647 -2.653252 15 8 0 -6.276366 2.205277 -2.372186 16 8 0 -5.736197 6.094146 -4.442450 17 8 0 -6.283165 4.197842 -3.383870 18 6 0 -2.626983 5.688519 -0.936575 19 1 0 -2.159862 6.460865 -0.258970 20 1 0 -1.804196 5.409133 -1.640659 21 6 0 -2.990251 4.453545 -0.128850 22 1 0 -2.837746 4.675428 0.964865 23 1 0 -2.284740 3.615252 -0.396159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722076 0.000000 3 C 2.402806 1.390902 0.000000 4 C 1.389555 2.390797 1.400406 0.000000 5 H 1.104439 3.823788 3.405537 2.161404 0.000000 6 H 3.813154 1.103955 2.167486 3.393933 4.909735 7 H 3.399357 2.173377 1.100579 2.173502 4.312991 8 H 2.166803 3.391854 2.172012 1.101138 2.495911 9 C 2.195900 2.964692 3.070128 2.708089 2.654649 10 H 2.476506 3.730089 3.961836 3.410421 2.603377 11 C 2.919006 2.197716 2.765385 3.081173 3.721093 12 H 3.566054 2.471962 3.457067 3.909646 4.382191 13 C 2.901148 3.726195 3.336005 2.877038 3.154661 14 C 3.817384 2.774354 2.922136 3.469036 4.593204 15 O 4.917016 3.340697 3.568937 4.403879 5.756373 16 O 3.467097 4.795494 4.184706 3.439783 3.359860 17 O 3.767400 3.602363 3.224011 3.314683 4.288354 18 C 1.484525 2.501246 2.883173 2.486980 2.201215 19 H 2.097558 3.296444 3.526435 3.011933 2.499588 20 H 2.186493 3.228995 3.807312 3.395904 2.579057 21 C 2.534390 1.490050 2.485266 2.880448 3.524335 22 H 3.209092 2.118509 2.918610 3.387307 4.140529 23 H 3.348709 2.178260 3.417514 3.866521 4.245218 6 7 8 9 10 6 H 0.000000 7 H 2.513394 0.000000 8 H 4.306832 2.505870 0.000000 9 C 3.702774 3.860994 3.362272 0.000000 10 H 4.502512 4.850270 4.050224 1.095097 0.000000 11 C 2.589569 3.443811 3.911867 1.414580 2.222703 12 H 2.605013 4.171150 4.848597 2.233022 2.661494 13 C 4.384289 3.784497 3.064046 1.490176 2.260726 14 C 2.847653 3.120390 4.019913 2.335833 3.330880 15 O 3.002478 3.464255 4.908885 3.543095 4.503572 16 O 5.517562 4.540422 3.261039 2.503631 2.949955 17 O 3.944373 3.317391 3.499708 2.364416 3.344550 18 C 3.491193 3.981594 3.469838 2.747035 2.782850 19 H 4.261223 4.571615 3.848955 3.800733 3.736469 20 H 4.089192 4.901849 4.331288 2.736923 2.373246 21 C 2.213400 3.466170 3.974442 3.204856 3.557372 22 H 2.637144 3.764368 4.402520 4.275734 4.614993 23 H 2.508274 4.335740 4.967159 3.463536 3.645875 11 12 13 14 15 11 C 0.000000 12 H 1.096565 0.000000 13 C 2.330170 3.357592 0.000000 14 C 1.486544 2.264285 2.282252 0.000000 15 O 2.501888 2.940226 3.408492 1.221260 0.000000 16 O 3.539064 4.543253 1.220631 3.409154 4.438590 17 O 2.356227 3.361440 1.413190 1.408130 2.234696 18 C 3.017989 3.198255 3.928172 4.255790 5.245184 19 H 4.137662 4.283132 4.879773 5.325274 6.286598 20 H 3.108647 3.062808 4.111653 4.524749 5.549786 21 C 2.750604 2.665361 4.364569 3.855098 4.570101 22 H 3.827721 3.715568 5.348406 4.797139 5.390887 23 H 2.808746 2.281021 4.787349 4.047356 4.671808 16 17 18 19 20 16 O 0.000000 17 O 2.239584 0.000000 18 C 4.703499 4.645325 0.000000 19 H 5.515991 5.646937 1.128657 0.000000 20 H 4.876464 4.956528 1.118377 1.772484 0.000000 21 C 5.370190 4.637222 1.519719 2.176191 2.146029 22 H 6.297050 5.568707 2.164774 2.268277 2.897464 23 H 5.867703 5.025259 2.169705 2.851654 2.235556 21 22 23 21 C 0.000000 22 H 1.126366 0.000000 23 H 1.127801 1.811678 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 1.371521 1.386728 0.166554 2 6 0 1.247826 -1.320219 0.425083 3 6 0 0.829099 -0.539135 1.497083 4 6 0 0.892456 0.852767 1.356616 5 1 0 1.347189 2.479455 0.007997 6 1 0 1.037175 -2.403810 0.411871 7 1 0 0.298432 -0.986169 2.351382 8 1 0 0.436092 1.504958 2.117459 9 6 0 -0.318953 0.710889 -1.061257 10 1 0 0.019082 1.318984 -1.906946 11 6 0 -0.277017 -0.702770 -1.032163 12 1 0 0.178039 -1.335739 -1.803350 13 6 0 -1.489365 1.120449 -0.234805 14 6 0 -1.442903 -1.161328 -0.232008 15 8 0 -1.936183 -2.248654 0.024649 16 8 0 -1.999717 2.189340 0.060074 17 8 0 -2.114908 -0.036146 0.282970 18 6 0 2.391154 0.645160 -0.617182 19 1 0 3.389569 1.074567 -0.312807 20 1 0 2.335122 0.836916 -1.717572 21 6 0 2.396486 -0.859634 -0.404791 22 1 0 3.339840 -1.147683 0.139094 23 1 0 2.424094 -1.375237 -1.407452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511273 0.8546847 0.6504364 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 468.0233532910 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.020322 0.000884 0.009888 Ang= 2.59 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) = -0.489529684116E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001789540 0.000925800 0.000954237 2 6 0.000280565 -0.002065102 0.005846027 3 6 0.001742035 -0.004388282 -0.004201601 4 6 -0.000123032 0.003079831 -0.000693295 5 1 -0.000781022 -0.003735276 -0.002983647 6 1 0.000181615 0.000938757 -0.000959391 7 1 0.000144114 0.000007775 0.000009660 8 1 -0.000139882 -0.000147480 0.000009174 9 6 -0.000704320 -0.013603140 0.003306432 10 1 -0.001846541 0.004602503 0.003801595 11 6 0.002304710 0.006712553 -0.007146649 12 1 -0.003487414 0.002120878 0.001882174 13 6 -0.000687207 0.000258884 0.001682779 14 6 0.001058664 -0.000664338 -0.000100365 15 8 0.000039962 0.001394756 0.001360558 16 8 -0.000242364 -0.001312087 0.001038676 17 8 0.002025735 0.002438781 -0.003153841 18 6 0.009489973 0.002871272 0.005035652 19 1 -0.000577718 -0.000667230 0.002509890 20 1 -0.001580959 0.001534864 -0.007610039 21 6 -0.000922873 -0.000156441 -0.002247684 22 1 0.000269458 -0.001444574 0.000100218 23 1 -0.004653958 0.001297297 0.001559440 ------------------------------------------------------------------- Cartesian Forces: Max 0.013603140 RMS 0.003263593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008879825 RMS 0.002056461 Search for a saddle point. Step number 16 out of a maximum of 137 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 --- -0.28197 -0.00003 0.00671 0.00980 0.01022 Eigenvalues --- 0.01393 0.01458 0.01765 0.02021 0.02185 Eigenvalues --- 0.02344 0.02655 0.02778 0.03241 0.03448 Eigenvalues --- 0.03538 0.04119 0.04571 0.04730 0.05288 Eigenvalues --- 0.05892 0.06500 0.07506 0.08388 0.09231 Eigenvalues --- 0.09297 0.09901 0.10564 0.11261 0.11295 Eigenvalues --- 0.12111 0.14107 0.14981 0.16100 0.16575 Eigenvalues --- 0.18908 0.19367 0.20369 0.23642 0.25230 Eigenvalues --- 0.27519 0.30324 0.31864 0.33065 0.34872 Eigenvalues --- 0.35230 0.35883 0.36346 0.37327 0.39158 Eigenvalues --- 0.40454 0.40685 0.40911 0.42743 0.44776 Eigenvalues --- 0.47565 0.48824 0.50675 0.58778 0.68600 Eigenvalues --- 0.95624 0.97328 1.19149 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R13 R1 1 -0.27837 0.24878 -0.24177 -0.23932 0.23800 R4 D36 R7 A20 R16 1 0.21906 0.19844 -0.19843 -0.19665 -0.19377 RFO step: Lambda0=6.878387024D-06 Lambda=-3.71926667D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03525602 RMS(Int)= 0.00104432 Iteration 2 RMS(Cart)= 0.00131553 RMS(Int)= 0.00034373 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00034372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62588 -0.00007 0.00000 0.00574 0.00589 2.63177 R2 2.08709 -0.00156 0.00000 -0.00408 -0.00408 2.08300 R3 2.80535 0.00288 0.00000 0.01731 0.01728 2.82263 R4 2.62842 -0.00263 0.00000 0.00413 0.00402 2.63244 R5 2.08617 -0.00120 0.00000 -0.00269 -0.00269 2.08349 R6 2.81579 -0.00190 0.00000 -0.00225 -0.00224 2.81355 R7 2.64638 0.00181 0.00000 -0.00270 -0.00266 2.64373 R8 2.07979 -0.00014 0.00000 -0.00017 -0.00017 2.07963 R9 2.08085 0.00000 0.00000 -0.00071 -0.00071 2.08014 R10 2.06943 -0.00089 0.00000 -0.00242 -0.00226 2.06717 R11 2.67317 -0.00888 0.00000 -0.01446 -0.01461 2.65856 R12 2.81603 -0.00081 0.00000 0.00055 0.00065 2.81667 R13 4.48478 -0.00269 0.00000 -0.08001 -0.07982 4.40497 R14 2.07221 -0.00171 0.00000 -0.00798 -0.00835 2.06386 R15 2.80916 -0.00078 0.00000 0.00259 0.00250 2.81167 R16 4.31051 0.00077 0.00000 -0.00740 -0.00754 4.30297 R17 2.30666 -0.00150 0.00000 -0.00017 -0.00017 2.30649 R18 2.67054 -0.00449 0.00000 -0.01239 -0.01236 2.65819 R19 2.30785 -0.00084 0.00000 -0.00109 -0.00109 2.30676 R20 2.66098 -0.00011 0.00000 0.00193 0.00185 2.66283 R21 2.13285 0.00081 0.00000 -0.00099 -0.00099 2.13186 R22 2.11343 0.00104 0.00000 0.00969 0.00949 2.12291 R23 2.87185 0.00312 0.00000 0.00837 0.00845 2.88030 R24 2.12852 -0.00015 0.00000 0.00007 0.00007 2.12860 R25 2.13124 -0.00584 0.00000 -0.00703 -0.00671 2.12453 A1 2.08926 -0.00072 0.00000 -0.00048 -0.00075 2.08851 A2 2.09092 0.00177 0.00000 0.01217 0.01171 2.10263 A3 2.01925 -0.00014 0.00000 0.00398 0.00385 2.02311 A4 2.09785 -0.00004 0.00000 -0.00197 -0.00193 2.09592 A5 2.08029 0.00070 0.00000 0.00049 0.00059 2.08089 A6 2.03067 0.00008 0.00000 0.00450 0.00438 2.03505 A7 2.05695 0.00079 0.00000 0.00312 0.00290 2.05985 A8 2.11217 -0.00047 0.00000 -0.00172 -0.00168 2.11049 A9 2.09831 -0.00024 0.00000 0.00148 0.00150 2.09981 A10 2.07537 -0.00072 0.00000 -0.00640 -0.00632 2.06905 A11 2.10256 0.00057 0.00000 0.00270 0.00262 2.10517 A12 2.09513 0.00008 0.00000 0.00184 0.00177 2.09690 A13 2.16719 0.00367 0.00000 0.03294 0.03311 2.20029 A14 2.11544 -0.00413 0.00000 -0.01473 -0.01523 2.10022 A15 1.86141 0.00123 0.00000 0.00256 0.00219 1.86360 A16 1.69796 0.00275 0.00000 0.05504 0.05485 1.75281 A17 2.18302 0.00206 0.00000 0.02606 0.02571 2.20874 A18 1.87139 -0.00007 0.00000 -0.00004 -0.00004 1.87136 A19 2.12464 -0.00153 0.00000 -0.01968 -0.01930 2.10533 A20 1.87188 0.00211 0.00000 -0.00086 -0.00200 1.86988 A21 2.35046 0.00064 0.00000 0.00115 0.00126 2.35172 A22 1.90279 0.00043 0.00000 0.00186 0.00165 1.90444 A23 2.02985 -0.00107 0.00000 -0.00299 -0.00289 2.02696 A24 2.35258 -0.00010 0.00000 0.00146 0.00151 2.35409 A25 1.90144 0.00007 0.00000 -0.00024 -0.00091 1.90053 A26 2.02841 0.00006 0.00000 0.00009 0.00014 2.02855 A27 1.88466 -0.00159 0.00000 0.00050 -0.00006 1.88460 A28 1.84955 0.00353 0.00000 0.02847 0.02812 1.87767 A29 1.98164 -0.00478 0.00000 -0.05216 -0.05135 1.93029 A30 2.00783 -0.00356 0.00000 -0.02780 -0.02749 1.98034 A31 1.81773 0.00080 0.00000 0.00781 0.00826 1.82599 A32 1.91339 -0.00092 0.00000 -0.02160 -0.02169 1.89170 A33 1.88332 0.00528 0.00000 0.06673 0.06607 1.94939 A34 1.73375 -0.00537 0.00000 0.00288 0.00205 1.73580 A35 1.96189 0.00245 0.00000 0.02162 0.02121 1.98310 A36 1.87303 0.00043 0.00000 0.00098 0.00111 1.87414 A37 1.95271 -0.00483 0.00000 -0.01759 -0.01773 1.93498 A38 1.90037 -0.00046 0.00000 -0.00329 -0.00331 1.89707 A39 1.90554 0.00161 0.00000 0.00546 0.00594 1.91147 A40 1.86698 0.00078 0.00000 -0.00855 -0.00882 1.85816 A41 1.69339 -0.00519 0.00000 0.00369 0.00428 1.69767 D1 3.05108 -0.00191 0.00000 -0.06136 -0.06119 2.98989 D2 0.06187 -0.00140 0.00000 -0.04768 -0.04758 0.01429 D3 -0.53692 0.00035 0.00000 -0.02090 -0.02089 -0.55782 D4 2.75705 0.00086 0.00000 -0.00722 -0.00728 2.74977 D5 -1.67101 0.00035 0.00000 0.05675 0.05702 -1.61399 D6 2.62768 -0.00033 0.00000 0.05653 0.05704 2.68472 D7 0.44590 -0.00047 0.00000 0.03274 0.03251 0.47841 D8 1.04138 0.00235 0.00000 0.09444 0.09464 1.13602 D9 -0.94311 0.00168 0.00000 0.09421 0.09466 -0.84845 D10 -3.12489 0.00153 0.00000 0.07042 0.07013 -3.05476 D11 -2.93571 0.00019 0.00000 -0.00703 -0.00680 -2.94250 D12 0.01650 0.00068 0.00000 0.01025 0.01035 0.02685 D13 0.62518 -0.00181 0.00000 -0.01618 -0.01606 0.60911 D14 -2.70580 -0.00132 0.00000 0.00111 0.00109 -2.70472 D15 -0.66455 0.00152 0.00000 0.02610 0.02638 -0.63817 D16 1.42438 0.00269 0.00000 0.03552 0.03585 1.46023 D17 -2.81598 0.00122 0.00000 0.01598 0.01624 -2.79974 D18 2.88056 -0.00037 0.00000 0.01878 0.01888 2.89944 D19 -1.31369 0.00080 0.00000 0.02820 0.02835 -1.28534 D20 0.72913 -0.00067 0.00000 0.00866 0.00874 0.73787 D21 -0.00479 0.00031 0.00000 0.00573 0.00564 0.00085 D22 2.98509 -0.00015 0.00000 -0.00781 -0.00783 2.97725 D23 -2.95856 -0.00015 0.00000 -0.01105 -0.01104 -2.96960 D24 0.03132 -0.00061 0.00000 -0.02459 -0.02451 0.00680 D25 -1.19029 0.00127 0.00000 0.00577 0.00644 -1.18385 D26 2.56741 -0.00060 0.00000 -0.03644 -0.03598 2.53143 D27 0.10375 0.00064 0.00000 -0.04032 -0.04048 0.06326 D28 -2.56560 0.00021 0.00000 -0.04674 -0.04749 -2.61309 D29 2.70330 0.00050 0.00000 -0.01026 -0.00968 2.69363 D30 0.03396 0.00007 0.00000 -0.01668 -0.01668 0.01728 D31 -0.49620 0.00174 0.00000 0.02628 0.02611 -0.47009 D32 2.63025 0.00205 0.00000 0.02827 0.02795 2.65820 D33 -3.11532 -0.00100 0.00000 -0.02048 -0.02040 -3.13572 D34 0.01113 -0.00069 0.00000 -0.01849 -0.01855 -0.00742 D35 -0.49747 0.00133 0.00000 0.04229 0.04344 -0.45403 D36 1.41618 -0.00067 0.00000 -0.04336 -0.04396 1.37222 D37 -2.26160 0.00039 0.00000 -0.02866 -0.02906 -2.29066 D38 3.02829 0.00151 0.00000 0.08605 0.08604 3.11433 D39 -0.06862 0.00061 0.00000 0.04693 0.04683 -0.02179 D40 0.33974 -0.00007 0.00000 0.06510 0.06515 0.40489 D41 -2.75718 -0.00097 0.00000 0.02598 0.02595 -2.73122 D42 0.16122 -0.00028 0.00000 0.04676 0.04713 0.20836 D43 -0.05417 0.00113 0.00000 0.04792 0.04792 -0.00626 D44 3.07541 0.00138 0.00000 0.04953 0.04941 3.12482 D45 0.07537 -0.00112 0.00000 -0.05841 -0.05835 0.01702 D46 -3.03088 -0.00182 0.00000 -0.08940 -0.08936 -3.12024 D47 -0.49879 0.00282 0.00000 -0.03418 -0.03369 -0.53247 D48 -2.50230 0.00043 0.00000 -0.04777 -0.04719 -2.54949 D49 1.74834 -0.00125 0.00000 -0.05646 -0.05736 1.69098 D50 0.13080 -0.00042 0.00000 -0.03111 -0.03107 0.09973 D51 -1.94216 -0.00217 0.00000 -0.04350 -0.04351 -1.98566 D52 2.30841 -0.00374 0.00000 -0.03447 -0.03439 2.27402 D53 2.21260 0.00108 0.00000 -0.02888 -0.02847 2.18413 D54 0.13965 -0.00067 0.00000 -0.04126 -0.04091 0.09873 D55 -1.89297 -0.00224 0.00000 -0.03223 -0.03180 -1.92477 D56 -2.10137 0.00431 0.00000 0.00437 0.00491 -2.09646 D57 2.10886 0.00257 0.00000 -0.00801 -0.00753 2.10133 D58 0.07624 0.00100 0.00000 0.00102 0.00159 0.07783 D59 0.70300 0.00091 0.00000 -0.01453 -0.01433 0.68867 D60 -1.47996 -0.00001 0.00000 -0.03397 -0.03338 -1.51335 D61 2.74946 -0.00075 0.00000 -0.02823 -0.02770 2.72176 Item Value Threshold Converged? Maximum Force 0.008880 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.165349 0.001800 NO RMS Displacement 0.035349 0.001200 NO Predicted change in Energy=-2.085650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774103 6.346940 -1.603880 2 6 0 -4.402489 4.045334 -0.299771 3 6 0 -5.384356 5.027294 -0.410322 4 6 0 -5.057838 6.210608 -1.081408 5 1 0 -3.539060 7.203183 -2.257043 6 1 0 -4.668843 3.034302 0.050156 7 1 0 -6.427419 4.818303 -0.128502 8 1 0 -5.843077 6.942400 -1.325452 9 6 0 -4.011342 4.816389 -3.130331 10 1 0 -3.071738 5.150340 -3.580035 11 6 0 -4.216370 3.606396 -2.442503 12 1 0 -3.459644 2.853885 -2.210382 13 6 0 -5.315589 5.185029 -3.750566 14 6 0 -5.635569 3.213636 -2.655502 15 8 0 -6.327217 2.266419 -2.317168 16 8 0 -5.705499 6.109024 -4.446209 17 8 0 -6.269134 4.199131 -3.438432 18 6 0 -2.608621 5.702656 -0.927419 19 1 0 -2.167905 6.458045 -0.214790 20 1 0 -1.787433 5.496632 -1.665813 21 6 0 -2.980405 4.454513 -0.135541 22 1 0 -2.813336 4.658642 0.959543 23 1 0 -2.287274 3.613732 -0.412312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719000 0.000000 3 C 2.399784 1.393028 0.000000 4 C 1.392673 2.393501 1.399001 0.000000 5 H 1.102279 3.814240 3.398527 2.161945 0.000000 6 H 3.809195 1.102533 2.167029 3.394212 4.896850 7 H 3.399052 2.174201 1.100490 2.173084 4.308242 8 H 2.170887 3.394157 2.171524 1.100762 2.498872 9 C 2.174608 2.959660 3.054193 2.690183 2.585047 10 H 2.414613 3.708378 3.925611 3.363317 2.486536 11 C 2.899909 2.195133 2.740968 3.056562 3.664700 12 H 3.559237 2.441094 3.415909 3.885408 4.350273 13 C 2.886950 3.747084 3.344673 2.871003 3.075649 14 C 3.793226 2.785978 2.897118 3.434151 4.524445 15 O 4.865987 3.307417 3.485323 4.323778 5.670015 16 O 3.444667 4.811403 4.190663 3.428072 3.268500 17 O 3.768799 3.655025 3.261616 3.326987 4.227684 18 C 1.493670 2.521630 2.903137 2.506071 2.210249 19 H 2.126449 3.289644 3.525739 3.027203 2.570232 20 H 2.161878 3.287986 3.838540 3.398064 2.515963 21 C 2.523342 1.488866 2.486476 2.879976 3.516824 22 H 3.216297 2.118355 2.936423 3.407620 4.165068 23 H 3.331804 2.161731 3.404420 3.855836 4.225418 6 7 8 9 10 6 H 0.000000 7 H 2.511408 0.000000 8 H 4.306315 2.507176 0.000000 9 C 3.704543 3.853363 3.336579 0.000000 10 H 4.495180 4.825341 3.996867 1.093898 0.000000 11 C 2.597186 3.422289 3.875939 1.406850 2.233366 12 H 2.569969 4.123208 4.814541 2.236538 2.701875 13 C 4.414679 3.806573 3.041016 1.490519 2.250590 14 C 2.878768 3.096403 3.964313 2.330750 3.343473 15 O 2.990664 3.363393 4.804445 3.539330 4.528794 16 O 5.544896 4.563959 3.233044 2.504518 2.933604 17 O 4.010986 3.371063 3.488802 2.360838 3.338891 18 C 3.510025 4.000445 3.486703 2.757883 2.748800 19 H 4.248164 4.565047 3.869762 3.820166 3.721811 20 H 4.160545 4.934868 4.319067 2.748329 2.331008 21 C 2.214115 3.466164 3.974967 3.187876 3.515260 22 H 2.628378 3.777688 4.429005 4.264642 4.573435 23 H 2.494290 4.321149 4.955561 3.436047 3.607078 11 12 13 14 15 11 C 0.000000 12 H 1.092147 0.000000 13 C 2.326240 3.354241 0.000000 14 C 1.487870 2.249933 2.277705 0.000000 15 O 2.503382 2.929077 3.405334 1.220683 0.000000 16 O 3.534897 4.542986 1.220540 3.405113 4.436774 17 O 2.357340 3.348287 1.406652 1.409108 2.235170 18 C 3.045430 3.238167 3.945348 4.282978 5.250436 19 H 4.158223 4.317516 4.902060 5.339284 6.268141 20 H 3.174267 3.174422 4.109888 4.582543 5.609650 21 C 2.751179 2.663953 4.365220 3.865213 4.555041 22 H 3.827486 3.704495 5.359430 4.808492 5.367208 23 H 2.800560 2.277032 4.773217 4.050068 4.665283 16 17 18 19 20 16 O 0.000000 17 O 2.231813 0.000000 18 C 4.705069 4.686697 0.000000 19 H 5.526418 5.684597 1.128133 0.000000 20 H 4.843229 4.991125 1.123398 1.781724 0.000000 21 C 5.361474 4.667981 1.524189 2.163464 2.202482 22 H 6.300030 5.612119 2.166218 2.243545 2.940612 23 H 5.846629 5.035405 2.175362 2.853661 2.316553 21 22 23 21 C 0.000000 22 H 1.126406 0.000000 23 H 1.124253 1.802932 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 1.337157 1.384930 0.207815 2 6 0 1.274191 -1.327559 0.385009 3 6 0 0.819026 -0.586983 1.473540 4 6 0 0.853175 0.808439 1.379548 5 1 0 1.240329 2.472173 0.054365 6 1 0 1.092106 -2.414050 0.340726 7 1 0 0.297393 -1.074640 2.310898 8 1 0 0.363084 1.426340 2.147459 9 6 0 -0.313537 0.721764 -1.042920 10 1 0 0.053143 1.378618 -1.837087 11 6 0 -0.264486 -0.684231 -1.042299 12 1 0 0.193297 -1.319412 -1.803721 13 6 0 -1.502755 1.111119 -0.233099 14 6 0 -1.432237 -1.165382 -0.255784 15 8 0 -1.879393 -2.262398 0.038620 16 8 0 -2.014199 2.172063 0.087120 17 8 0 -2.147167 -0.051367 0.227366 18 6 0 2.405990 0.706422 -0.584822 19 1 0 3.399302 1.106960 -0.230446 20 1 0 2.348033 1.007598 -1.665542 21 6 0 2.412926 -0.809020 -0.421913 22 1 0 3.362540 -1.111351 0.103082 23 1 0 2.440158 -1.295616 -1.435041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571304 0.8565764 0.6505132 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 468.3596440660 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.010222 0.002850 -0.006295 Ang= -1.41 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) = -0.508641117734E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523723 0.001171507 0.004068131 2 6 -0.001836434 0.003618711 0.003577767 3 6 0.002437657 -0.004593252 -0.000849172 4 6 0.003649504 0.001854835 -0.001087092 5 1 0.000073917 -0.000878714 -0.001052910 6 1 0.000314197 0.000132789 -0.000952643 7 1 0.000004853 -0.000184526 -0.000399474 8 1 0.000044142 0.000080520 -0.000028088 9 6 0.001263384 -0.005617367 0.000495142 10 1 -0.000364986 0.001297519 0.002064524 11 6 -0.000624457 0.000284456 -0.003588968 12 1 0.000180094 0.000855536 0.001217252 13 6 0.000438445 0.001998854 -0.000340685 14 6 0.000091719 0.000146991 0.000976426 15 8 0.000057162 -0.000050009 -0.000150279 16 8 0.000268776 0.000291138 -0.000197710 17 8 -0.001322224 -0.000844174 -0.000258173 18 6 -0.001644494 0.003557159 0.000892768 19 1 -0.001462427 0.000501327 -0.000009036 20 1 -0.002867102 -0.002883719 -0.000598691 21 6 0.003851227 -0.000505486 -0.004124417 22 1 -0.000241708 -0.000588855 0.000175340 23 1 -0.001787522 0.000354757 0.000169987 ------------------------------------------------------------------- Cartesian Forces: Max 0.005617367 RMS 0.001828578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714482 RMS 0.001075384 Search for a saddle point. Step number 17 out of a maximum of 137 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 --- -0.28423 -0.00414 0.00740 0.00956 0.00981 Eigenvalues --- 0.01424 0.01456 0.01727 0.02029 0.02174 Eigenvalues --- 0.02352 0.02650 0.02778 0.03243 0.03285 Eigenvalues --- 0.03591 0.04238 0.04614 0.04723 0.05399 Eigenvalues --- 0.06059 0.06552 0.07595 0.08407 0.09290 Eigenvalues --- 0.09333 0.09914 0.10584 0.11270 0.11320 Eigenvalues --- 0.12105 0.14387 0.15391 0.16177 0.16643 Eigenvalues --- 0.18952 0.19526 0.20625 0.23741 0.25264 Eigenvalues --- 0.27538 0.30344 0.31903 0.33143 0.34892 Eigenvalues --- 0.35232 0.35885 0.36348 0.37316 0.39215 Eigenvalues --- 0.40519 0.40704 0.40935 0.42790 0.44861 Eigenvalues --- 0.47645 0.48978 0.50720 0.58804 0.68673 Eigenvalues --- 0.95620 0.97331 1.19210 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R4 1 0.27966 -0.24938 -0.23733 0.23014 -0.21867 R13 D36 A16 R7 R16 1 0.21740 -0.21046 0.19754 0.19681 0.19314 RFO step: Lambda0=2.591262262D-04 Lambda=-5.14433014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.08041825 RMS(Int)= 0.00342350 Iteration 2 RMS(Cart)= 0.00498771 RMS(Int)= 0.00082635 Iteration 3 RMS(Cart)= 0.00002912 RMS(Int)= 0.00082627 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00082627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63177 -0.00371 0.00000 0.00160 0.00164 2.63341 R2 2.08300 -0.00004 0.00000 0.00212 0.00212 2.08513 R3 2.82263 -0.00311 0.00000 -0.01661 -0.01666 2.80596 R4 2.63244 -0.00361 0.00000 0.00120 0.00121 2.63366 R5 2.08349 -0.00050 0.00000 0.00104 0.00104 2.08452 R6 2.81355 -0.00155 0.00000 0.01557 0.01558 2.82913 R7 2.64373 0.00177 0.00000 -0.00937 -0.00932 2.63441 R8 2.07963 -0.00007 0.00000 0.00049 0.00049 2.08012 R9 2.08014 0.00003 0.00000 -0.00038 -0.00038 2.07976 R10 2.06717 -0.00082 0.00000 -0.00583 -0.00546 2.06171 R11 2.65856 -0.00292 0.00000 0.01104 0.01123 2.66979 R12 2.81667 0.00045 0.00000 -0.00158 -0.00162 2.81505 R13 4.40497 -0.00053 0.00000 -0.19045 -0.19026 4.21470 R14 2.06386 -0.00027 0.00000 0.00193 0.00201 2.06587 R15 2.81167 0.00019 0.00000 0.00154 0.00146 2.81313 R16 4.30297 0.00071 0.00000 -0.17288 -0.17314 4.12983 R17 2.30649 0.00025 0.00000 0.00112 0.00112 2.30761 R18 2.65819 0.00146 0.00000 0.01462 0.01480 2.67299 R19 2.30676 -0.00004 0.00000 0.00096 0.00096 2.30772 R20 2.66283 0.00080 0.00000 0.00152 0.00168 2.66450 R21 2.13186 -0.00024 0.00000 -0.00504 -0.00504 2.12682 R22 2.12291 -0.00086 0.00000 -0.00524 -0.00542 2.11749 R23 2.88030 -0.00152 0.00000 -0.00153 -0.00198 2.87832 R24 2.12860 0.00003 0.00000 -0.00018 -0.00018 2.12841 R25 2.12453 -0.00117 0.00000 -0.00566 -0.00575 2.11878 A1 2.08851 0.00063 0.00000 0.00809 0.00839 2.09690 A2 2.10263 -0.00036 0.00000 -0.01733 -0.01850 2.08414 A3 2.02311 0.00004 0.00000 0.00893 0.00978 2.03289 A4 2.09592 0.00012 0.00000 -0.00931 -0.00913 2.08678 A5 2.08089 0.00024 0.00000 0.02600 0.02506 2.10595 A6 2.03505 -0.00006 0.00000 -0.01110 -0.01045 2.02460 A7 2.05985 0.00048 0.00000 0.00695 0.00646 2.06632 A8 2.11049 -0.00025 0.00000 -0.00630 -0.00610 2.10439 A9 2.09981 -0.00020 0.00000 0.00069 0.00103 2.10085 A10 2.06905 -0.00066 0.00000 -0.01111 -0.01155 2.05750 A11 2.10517 0.00019 0.00000 0.00380 0.00401 2.10918 A12 2.09690 0.00037 0.00000 0.00709 0.00742 2.10432 A13 2.20029 0.00035 0.00000 -0.01112 -0.01135 2.18895 A14 2.10022 -0.00080 0.00000 0.00228 0.00277 2.10299 A15 1.86360 0.00080 0.00000 0.00667 0.00663 1.87024 A16 1.75281 0.00159 0.00000 0.06782 0.06591 1.81872 A17 2.20874 -0.00112 0.00000 -0.01753 -0.01803 2.19071 A18 1.87136 0.00050 0.00000 -0.00646 -0.00650 1.86486 A19 2.10533 0.00086 0.00000 0.00886 0.00897 2.11431 A20 1.86988 0.00174 0.00000 -0.01019 -0.01286 1.85702 A21 2.35172 -0.00014 0.00000 -0.00227 -0.00220 2.34952 A22 1.90444 -0.00055 0.00000 -0.00438 -0.00453 1.89991 A23 2.02696 0.00069 0.00000 0.00669 0.00676 2.03373 A24 2.35409 0.00004 0.00000 -0.00443 -0.00433 2.34975 A25 1.90053 -0.00006 0.00000 0.00607 0.00587 1.90641 A26 2.02855 0.00002 0.00000 -0.00164 -0.00154 2.02701 A27 1.88460 -0.00068 0.00000 -0.00133 -0.00126 1.88334 A28 1.87767 -0.00148 0.00000 -0.01368 -0.01391 1.86376 A29 1.93029 0.00082 0.00000 0.00073 0.00145 1.93174 A30 1.98034 0.00160 0.00000 0.02491 0.02230 2.00263 A31 1.82599 0.00132 0.00000 0.04093 0.04135 1.86734 A32 1.89170 0.00082 0.00000 0.01710 0.01910 1.91080 A33 1.94939 -0.00305 0.00000 -0.06612 -0.06625 1.88314 A34 1.73580 0.00331 0.00000 0.00764 0.00579 1.74159 A35 1.98310 -0.00108 0.00000 -0.02439 -0.02655 1.95655 A36 1.87414 -0.00018 0.00000 -0.01003 -0.00994 1.86420 A37 1.93498 -0.00014 0.00000 -0.01460 -0.01334 1.92164 A38 1.89707 0.00046 0.00000 -0.00161 -0.00054 1.89653 A39 1.91147 0.00141 0.00000 0.04632 0.04585 1.95732 A40 1.85816 -0.00047 0.00000 0.00495 0.00440 1.86256 A41 1.69767 0.00310 0.00000 0.04923 0.04752 1.74519 D1 2.98989 -0.00111 0.00000 -0.04441 -0.04339 2.94649 D2 0.01429 -0.00045 0.00000 -0.04354 -0.04325 -0.02896 D3 -0.55782 -0.00025 0.00000 -0.04318 -0.04207 -0.59989 D4 2.74977 0.00041 0.00000 -0.04231 -0.04193 2.70785 D5 -1.61399 -0.00062 0.00000 0.08467 0.08501 -1.52898 D6 2.68472 -0.00179 0.00000 0.04334 0.04297 2.72769 D7 0.47841 0.00038 0.00000 0.11204 0.11325 0.59166 D8 1.13602 0.00035 0.00000 0.08596 0.08628 1.22231 D9 -0.84845 -0.00083 0.00000 0.04463 0.04424 -0.80421 D10 -3.05476 0.00134 0.00000 0.11333 0.11453 -2.94024 D11 -2.94250 0.00008 0.00000 -0.01277 -0.01364 -2.95615 D12 0.02685 0.00026 0.00000 -0.00383 -0.00410 0.02276 D13 0.60911 -0.00069 0.00000 -0.02556 -0.02665 0.58246 D14 -2.70472 -0.00052 0.00000 -0.01662 -0.01710 -2.72182 D15 -0.63817 0.00075 0.00000 0.09950 0.09848 -0.53968 D16 1.46023 0.00054 0.00000 0.07552 0.07552 1.53575 D17 -2.79974 -0.00020 0.00000 0.06788 0.06820 -2.73154 D18 2.89944 -0.00004 0.00000 0.08713 0.08600 2.98544 D19 -1.28534 -0.00025 0.00000 0.06315 0.06303 -1.22231 D20 0.73787 -0.00099 0.00000 0.05550 0.05572 0.79359 D21 0.00085 0.00074 0.00000 0.00623 0.00615 0.00700 D22 2.97725 0.00007 0.00000 0.00505 0.00568 2.98294 D23 -2.96960 0.00058 0.00000 -0.00193 -0.00264 -2.97225 D24 0.00680 -0.00010 0.00000 -0.00311 -0.00311 0.00369 D25 -1.18385 0.00041 0.00000 -0.06677 -0.06533 -1.24917 D26 2.53143 -0.00061 0.00000 -0.06423 -0.06332 2.46810 D27 0.06326 0.00019 0.00000 -0.05144 -0.05126 0.01200 D28 -2.61309 -0.00065 0.00000 -0.02093 -0.02162 -2.63470 D29 2.69363 0.00068 0.00000 -0.05402 -0.05322 2.64040 D30 0.01728 -0.00016 0.00000 -0.02351 -0.02358 -0.00630 D31 -0.47009 0.00061 0.00000 0.00306 0.00329 -0.46681 D32 2.65820 0.00080 0.00000 0.00743 0.00782 2.66603 D33 -3.13572 -0.00020 0.00000 0.01030 0.01020 -3.12552 D34 -0.00742 -0.00001 0.00000 0.01467 0.01473 0.00731 D35 -0.45403 -0.00230 0.00000 0.09235 0.09254 -0.36149 D36 1.37222 -0.00211 0.00000 -0.10228 -0.10407 1.26815 D37 -2.29066 -0.00135 0.00000 -0.14134 -0.14265 -2.43331 D38 3.11433 -0.00007 0.00000 0.02430 0.02428 3.13860 D39 -0.02179 0.00030 0.00000 0.02507 0.02511 0.00332 D40 0.40489 -0.00022 0.00000 0.06075 0.06073 0.46562 D41 -2.73122 0.00014 0.00000 0.06151 0.06156 -2.66966 D42 0.20836 -0.00012 0.00000 0.10769 0.10794 0.31630 D43 -0.00626 0.00020 0.00000 0.00106 0.00105 -0.00520 D44 3.12482 0.00035 0.00000 0.00446 0.00461 3.12942 D45 0.01702 -0.00032 0.00000 -0.01564 -0.01576 0.00127 D46 -3.12024 -0.00003 0.00000 -0.01502 -0.01508 -3.13532 D47 -0.53247 -0.00165 0.00000 -0.04504 -0.04578 -0.57826 D48 -2.54949 -0.00102 0.00000 -0.05158 -0.05306 -2.60255 D49 1.69098 -0.00125 0.00000 -0.06278 -0.06490 1.62608 D50 0.09973 -0.00042 0.00000 -0.13260 -0.13235 -0.03262 D51 -1.98566 0.00017 0.00000 -0.10330 -0.10324 -2.08890 D52 2.27402 -0.00030 0.00000 -0.13372 -0.13446 2.13956 D53 2.18413 -0.00072 0.00000 -0.12247 -0.12199 2.06214 D54 0.09873 -0.00013 0.00000 -0.09317 -0.09288 0.00585 D55 -1.92477 -0.00060 0.00000 -0.12359 -0.12410 -2.04887 D56 -2.09646 -0.00031 0.00000 -0.09922 -0.09825 -2.19471 D57 2.10133 0.00028 0.00000 -0.06992 -0.06914 2.03219 D58 0.07783 -0.00019 0.00000 -0.10035 -0.10036 -0.02253 D59 0.68867 0.00015 0.00000 -0.07612 -0.07532 0.61335 D60 -1.51335 0.00061 0.00000 -0.06808 -0.06471 -1.57806 D61 2.72176 -0.00040 0.00000 -0.09281 -0.09148 2.63028 Item Value Threshold Converged? Maximum Force 0.003714 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.306323 0.001800 NO RMS Displacement 0.079343 0.001200 NO Predicted change in Energy=-2.290880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823685 6.347618 -1.613133 2 6 0 -4.369433 4.050732 -0.285456 3 6 0 -5.369692 5.017426 -0.370915 4 6 0 -5.090042 6.202407 -1.049923 5 1 0 -3.619127 7.178297 -2.309999 6 1 0 -4.617124 3.042820 0.088111 7 1 0 -6.397426 4.789613 -0.049181 8 1 0 -5.891230 6.924465 -1.268934 9 6 0 -3.984926 4.784345 -3.084008 10 1 0 -3.009052 5.076751 -3.474483 11 6 0 -4.263587 3.585351 -2.390653 12 1 0 -3.534848 2.806824 -2.149934 13 6 0 -5.233002 5.181935 -3.793455 14 6 0 -5.687264 3.248604 -2.665977 15 8 0 -6.434429 2.342073 -2.332425 16 8 0 -5.543400 6.103787 -4.531703 17 8 0 -6.241353 4.230544 -3.512656 18 6 0 -2.648062 5.754442 -0.926958 19 1 0 -2.277588 6.523519 -0.193514 20 1 0 -1.816735 5.569196 -1.655080 21 6 0 -2.928960 4.448496 -0.195137 22 1 0 -2.698341 4.591120 0.898044 23 1 0 -2.274957 3.612468 -0.556311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708552 0.000000 3 C 2.388023 1.393671 0.000000 4 C 1.393539 2.394450 1.394071 0.000000 5 H 1.103401 3.800447 3.390264 2.168812 0.000000 6 H 3.800720 1.103082 2.162437 3.391425 4.883555 7 H 3.390792 2.171296 1.100749 2.169499 4.305352 8 H 2.173929 3.397269 2.171459 1.100562 2.512111 9 C 2.152509 2.918549 3.054959 2.714715 2.542422 10 H 2.396529 3.615695 3.899779 3.387640 2.478853 11 C 2.903131 2.158619 2.711761 3.054434 3.651178 12 H 3.592883 2.391677 3.379101 3.893409 4.375215 13 C 2.845838 3.785688 3.429217 2.930660 2.964912 14 C 3.766338 2.836719 2.914943 3.419540 4.454930 15 O 4.835055 3.372508 3.484064 4.284199 5.596025 16 O 3.396310 4.860437 4.303778 3.512556 3.129436 17 O 3.733002 3.735136 3.354029 3.358394 4.124525 18 C 1.484852 2.505448 2.873960 2.485771 2.209781 19 H 2.106342 3.240208 3.443965 2.957440 2.589975 20 H 2.153032 3.270760 3.817987 3.388466 2.503346 21 C 2.533360 1.497109 2.512319 2.911552 3.521475 22 H 3.264613 2.117838 2.987994 3.480094 4.222899 23 H 3.316094 2.156911 3.403772 3.856959 4.194920 6 7 8 9 10 6 H 0.000000 7 H 2.497921 0.000000 8 H 4.304891 2.510303 0.000000 9 C 3.673544 3.876900 3.392433 0.000000 10 H 4.406229 4.826616 4.072523 1.091010 0.000000 11 C 2.561952 3.389101 3.880356 1.412791 2.229982 12 H 2.497171 4.066813 4.825315 2.232857 2.680198 13 C 4.474559 3.940734 3.137337 1.489660 2.249169 14 C 2.961849 3.118759 3.937675 2.330494 3.341950 15 O 3.106870 3.347391 4.735440 3.539722 4.529456 16 O 5.618736 4.748622 3.382331 2.503116 2.931797 17 O 4.124844 3.511777 3.523363 2.362603 3.341451 18 C 3.501495 3.969776 3.464685 2.716829 2.660726 19 H 4.203333 4.472173 3.791530 3.780832 3.659636 20 H 4.154933 4.916237 4.311307 2.712725 2.230325 21 C 2.214961 3.488254 4.007306 3.094097 3.339945 22 H 2.595178 3.823593 4.509416 4.189197 4.410371 23 H 2.495100 4.317129 4.955258 3.269027 3.346453 11 12 13 14 15 11 C 0.000000 12 H 1.093211 0.000000 13 C 2.335959 3.350529 0.000000 14 C 1.488644 2.257070 2.283710 0.000000 15 O 2.502336 2.942255 3.412162 1.221192 0.000000 16 O 3.544649 4.536196 1.221134 3.413752 4.447611 17 O 2.363625 3.348008 1.414483 1.409995 2.235296 18 C 3.075269 3.312176 3.902114 4.305829 5.287360 19 H 4.171863 4.384302 4.847051 5.335170 6.272062 20 H 3.234778 3.290516 4.048889 4.624722 5.674171 21 C 2.710450 2.623627 4.335255 3.892690 4.614470 22 H 3.778504 3.629549 5.365048 4.841307 5.427015 23 H 2.705585 2.185411 4.657506 4.028266 4.697839 16 17 18 19 20 16 O 0.000000 17 O 2.243799 0.000000 18 C 4.636724 4.681863 0.000000 19 H 5.446245 5.655606 1.125465 0.000000 20 H 4.738014 4.981949 1.120527 1.805351 0.000000 21 C 5.327390 4.693121 1.523142 2.174858 2.150453 22 H 6.313848 5.668970 2.164828 2.258916 2.872683 23 H 5.717790 4.985407 2.205593 2.933572 2.290425 21 22 23 21 C 0.000000 22 H 1.126309 0.000000 23 H 1.121210 1.803376 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 1.289883 1.368886 0.295020 2 6 0 1.325655 -1.339429 0.297083 3 6 0 0.879461 -0.684275 1.443383 4 6 0 0.864153 0.709709 1.446623 5 1 0 1.123031 2.453925 0.183914 6 1 0 1.183316 -2.429221 0.202830 7 1 0 0.406731 -1.247919 2.262212 8 1 0 0.383247 1.262268 2.267990 9 6 0 -0.289180 0.709807 -1.010917 10 1 0 0.117112 1.350629 -1.794867 11 6 0 -0.266356 -0.702796 -1.014341 12 1 0 0.170131 -1.329044 -1.796902 13 6 0 -1.494461 1.127954 -0.241802 14 6 0 -1.453852 -1.155393 -0.239054 15 8 0 -1.915031 -2.244143 0.066310 16 8 0 -1.993558 2.202755 0.052940 17 8 0 -2.170789 -0.028340 0.212432 18 6 0 2.382109 0.780146 -0.520585 19 1 0 3.350121 1.160606 -0.090615 20 1 0 2.327443 1.145974 -1.578300 21 6 0 2.404165 -0.742502 -0.552522 22 1 0 3.385880 -1.097686 -0.129851 23 1 0 2.338546 -1.144346 -1.597188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543197 0.8536661 0.6485751 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 468.1823244003 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.013953 -0.003151 -0.000455 Ang= -1.64 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) = -0.509076305610E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565043 -0.000629697 -0.004925871 2 6 0.003807683 -0.004020987 -0.002144283 3 6 -0.000275043 0.000010822 0.001352063 4 6 -0.002115222 0.000699652 -0.000609167 5 1 -0.000049080 -0.000035635 0.000913561 6 1 0.000181270 0.000174925 -0.000148701 7 1 -0.000018842 -0.000078902 0.000100583 8 1 -0.000002093 -0.000118132 -0.000075331 9 6 -0.001576772 -0.000793206 0.002385117 10 1 0.001244410 0.000808543 -0.000934863 11 6 -0.000973020 0.002875370 0.000360463 12 1 -0.000961358 -0.000775772 -0.000717186 13 6 -0.002003299 -0.002287811 0.001337377 14 6 -0.000739931 -0.000133575 -0.000463935 15 8 0.000562555 0.000753995 -0.000470598 16 8 -0.000271259 -0.002541485 0.001596585 17 8 0.004156075 0.002963640 -0.000165409 18 6 0.008389498 -0.003969697 0.000697516 19 1 0.000983248 -0.000423878 0.000867476 20 1 0.001490041 0.002576752 -0.002091712 21 6 -0.012015242 0.003436991 0.004300639 22 1 0.001196130 -0.000726314 0.000045170 23 1 0.000555293 0.002234403 -0.001209494 ------------------------------------------------------------------- Cartesian Forces: Max 0.012015242 RMS 0.002487908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007961646 RMS 0.001719764 Search for a saddle point. Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28302 -0.00084 0.00370 0.00704 0.00973 Eigenvalues --- 0.01372 0.01480 0.01819 0.01923 0.02089 Eigenvalues --- 0.02323 0.02726 0.02797 0.03168 0.03357 Eigenvalues --- 0.03840 0.04434 0.04662 0.04739 0.05467 Eigenvalues --- 0.06166 0.06602 0.07609 0.08257 0.09247 Eigenvalues --- 0.09332 0.09940 0.10635 0.11313 0.11319 Eigenvalues --- 0.12120 0.14768 0.15195 0.16295 0.16734 Eigenvalues --- 0.19083 0.19450 0.20926 0.23736 0.25396 Eigenvalues --- 0.27613 0.30450 0.31921 0.33278 0.34901 Eigenvalues --- 0.35254 0.35902 0.36346 0.37293 0.39308 Eigenvalues --- 0.40537 0.40707 0.41048 0.42768 0.44894 Eigenvalues --- 0.47774 0.49128 0.50781 0.58889 0.68726 Eigenvalues --- 0.95618 0.97349 1.20108 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R4 1 0.27933 -0.24926 -0.24153 0.23842 -0.21877 A16 R16 D36 R7 R13 1 0.21291 0.20293 -0.19826 0.19659 0.19430 RFO step: Lambda0=2.203796863D-04 Lambda=-3.23417044D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.06192305 RMS(Int)= 0.00319273 Iteration 2 RMS(Cart)= 0.00614755 RMS(Int)= 0.00098643 Iteration 3 RMS(Cart)= 0.00004016 RMS(Int)= 0.00098632 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00098632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00269 0.00000 -0.00449 -0.00482 2.62859 R2 2.08513 -0.00061 0.00000 -0.00314 -0.00314 2.08198 R3 2.80596 0.00428 0.00000 0.01538 0.01546 2.82142 R4 2.63366 0.00059 0.00000 -0.00156 -0.00166 2.63199 R5 2.08452 -0.00025 0.00000 -0.00364 -0.00364 2.08088 R6 2.82913 -0.00303 0.00000 -0.02872 -0.02844 2.80069 R7 2.63441 0.00171 0.00000 0.01090 0.01045 2.64487 R8 2.08012 0.00006 0.00000 -0.00094 -0.00094 2.07917 R9 2.07976 -0.00006 0.00000 0.00003 0.00003 2.07979 R10 2.06171 0.00238 0.00000 0.01289 0.01186 2.07357 R11 2.66979 -0.00167 0.00000 -0.00315 -0.00352 2.66627 R12 2.81505 -0.00139 0.00000 -0.00762 -0.00774 2.80731 R13 4.21470 -0.00143 0.00000 -0.17836 -0.17984 4.03486 R14 2.06587 -0.00050 0.00000 -0.00168 -0.00168 2.06418 R15 2.81313 -0.00088 0.00000 0.00365 0.00401 2.81714 R16 4.12983 -0.00072 0.00000 -0.04630 -0.04467 4.08516 R17 2.30761 -0.00281 0.00000 -0.00256 -0.00256 2.30505 R18 2.67299 -0.00532 0.00000 -0.01456 -0.01503 2.65795 R19 2.30772 -0.00103 0.00000 -0.00208 -0.00208 2.30564 R20 2.66450 -0.00223 0.00000 -0.00562 -0.00580 2.65870 R21 2.12682 0.00060 0.00000 -0.00372 -0.00372 2.12310 R22 2.11749 0.00044 0.00000 0.01090 0.01101 2.12850 R23 2.87832 0.00044 0.00000 -0.00718 -0.00593 2.87239 R24 2.12841 0.00020 0.00000 -0.00237 -0.00237 2.12604 R25 2.11878 -0.00132 0.00000 -0.00291 -0.00242 2.11636 A1 2.09690 -0.00009 0.00000 0.01122 0.01057 2.10747 A2 2.08414 0.00006 0.00000 0.01017 0.01011 2.09425 A3 2.03289 -0.00004 0.00000 -0.00154 -0.00227 2.03062 A4 2.08678 0.00073 0.00000 0.01562 0.01542 2.10220 A5 2.10595 -0.00106 0.00000 -0.02071 -0.02038 2.08557 A6 2.02460 0.00032 0.00000 0.00273 0.00254 2.02714 A7 2.06632 -0.00025 0.00000 -0.00696 -0.00716 2.05916 A8 2.10439 0.00000 0.00000 0.00441 0.00449 2.10888 A9 2.10085 0.00021 0.00000 0.00050 0.00053 2.10138 A10 2.05750 0.00031 0.00000 0.01290 0.01250 2.07000 A11 2.10918 -0.00011 0.00000 -0.00691 -0.00674 2.10244 A12 2.10432 -0.00015 0.00000 -0.00628 -0.00607 2.09825 A13 2.18895 0.00144 0.00000 0.01894 0.01733 2.20628 A14 2.10299 -0.00021 0.00000 0.01192 0.01058 2.11357 A15 1.87024 -0.00139 0.00000 0.00112 0.00186 1.87210 A16 1.81872 -0.00115 0.00000 0.08692 0.08621 1.90493 A17 2.19071 0.00029 0.00000 -0.03674 -0.03822 2.15249 A18 1.86486 0.00017 0.00000 -0.00370 -0.00489 1.85997 A19 2.11431 -0.00060 0.00000 -0.00287 -0.00440 2.10991 A20 1.85702 -0.00337 0.00000 -0.12555 -0.12536 1.73166 A21 2.34952 0.00050 0.00000 0.00761 0.00776 2.35728 A22 1.89991 0.00147 0.00000 0.00190 0.00161 1.90152 A23 2.03373 -0.00198 0.00000 -0.00949 -0.00935 2.02438 A24 2.34975 0.00045 0.00000 0.00178 0.00152 2.35128 A25 1.90641 -0.00056 0.00000 -0.00260 -0.00219 1.90422 A26 2.02701 0.00011 0.00000 0.00090 0.00065 2.02766 A27 1.88334 0.00031 0.00000 0.00331 0.00279 1.88613 A28 1.86376 0.00284 0.00000 0.01396 0.01399 1.87774 A29 1.93174 -0.00235 0.00000 -0.01221 -0.01200 1.91974 A30 2.00263 -0.00347 0.00000 -0.04301 -0.04257 1.96006 A31 1.86734 -0.00067 0.00000 0.02361 0.02282 1.89016 A32 1.91080 -0.00112 0.00000 0.00741 0.00708 1.91789 A33 1.88314 0.00482 0.00000 0.01475 0.01396 1.89710 A34 1.74159 -0.00796 0.00000 0.00108 0.00342 1.74502 A35 1.95655 0.00436 0.00000 0.05513 0.05449 2.01104 A36 1.86420 0.00074 0.00000 0.02776 0.02494 1.88914 A37 1.92164 -0.00263 0.00000 -0.03140 -0.03194 1.88970 A38 1.89653 -0.00092 0.00000 0.03559 0.03200 1.92853 A39 1.95732 -0.00255 0.00000 -0.08577 -0.08480 1.87252 A40 1.86256 0.00102 0.00000 0.00317 0.00489 1.86745 A41 1.74519 -0.00549 0.00000 0.09013 0.08898 1.83416 D1 2.94649 0.00055 0.00000 -0.03594 -0.03618 2.91032 D2 -0.02896 0.00021 0.00000 -0.03345 -0.03354 -0.06250 D3 -0.59989 0.00032 0.00000 0.01906 0.01923 -0.58066 D4 2.70785 -0.00002 0.00000 0.02155 0.02186 2.72971 D5 -1.52898 0.00045 0.00000 0.00397 0.00371 -1.52527 D6 2.72769 0.00086 0.00000 -0.02567 -0.02511 2.70258 D7 0.59166 -0.00112 0.00000 -0.00385 -0.00429 0.58737 D8 1.22231 0.00022 0.00000 0.05978 0.05953 1.28183 D9 -0.80421 0.00063 0.00000 0.03014 0.03071 -0.77350 D10 -2.94024 -0.00135 0.00000 0.05196 0.05152 -2.88872 D11 -2.95615 0.00025 0.00000 -0.00482 -0.00483 -2.96098 D12 0.02276 0.00002 0.00000 -0.01899 -0.01899 0.00377 D13 0.58246 0.00021 0.00000 0.00127 0.00150 0.58396 D14 -2.72182 -0.00003 0.00000 -0.01291 -0.01266 -2.73448 D15 -0.53968 -0.00106 0.00000 0.01323 0.01267 -0.52701 D16 1.53575 0.00077 0.00000 0.10557 0.10578 1.64153 D17 -2.73154 0.00105 0.00000 0.10858 0.10843 -2.62311 D18 2.98544 -0.00120 0.00000 0.01605 0.01563 3.00107 D19 -1.22231 0.00062 0.00000 0.10838 0.10874 -1.11357 D20 0.79359 0.00090 0.00000 0.11140 0.11139 0.90497 D21 0.00700 -0.00047 0.00000 -0.03171 -0.03145 -0.02444 D22 2.98294 -0.00013 0.00000 -0.03427 -0.03414 2.94879 D23 -2.97225 -0.00022 0.00000 -0.01795 -0.01774 -2.98999 D24 0.00369 0.00012 0.00000 -0.02051 -0.02044 -0.01675 D25 -1.24917 -0.00173 0.00000 -0.01247 -0.00946 -1.25864 D26 2.46810 -0.00090 0.00000 -0.08289 -0.08089 2.38722 D27 0.01200 0.00039 0.00000 -0.16550 -0.16383 -0.15182 D28 -2.63470 0.00087 0.00000 -0.07922 -0.07912 -2.71382 D29 2.64040 -0.00016 0.00000 -0.10059 -0.09871 2.54169 D30 -0.00630 0.00033 0.00000 -0.01430 -0.01401 -0.02031 D31 -0.46681 0.00003 0.00000 0.04982 0.04963 -0.41718 D32 2.66603 -0.00010 0.00000 0.05399 0.05355 2.71958 D33 -3.12552 -0.00007 0.00000 -0.01395 -0.01388 -3.13941 D34 0.00731 -0.00020 0.00000 -0.00978 -0.00996 -0.00264 D35 -0.36149 0.00137 0.00000 0.04596 0.04685 -0.31463 D36 1.26815 0.00188 0.00000 -0.01823 -0.01723 1.25092 D37 -2.43331 0.00158 0.00000 -0.11805 -0.11557 -2.54888 D38 3.13860 -0.00017 0.00000 0.04943 0.04920 -3.09538 D39 0.00332 -0.00034 0.00000 0.03409 0.03369 0.03702 D40 0.46562 0.00000 0.00000 0.14276 0.14302 0.60864 D41 -2.66966 -0.00017 0.00000 0.12742 0.12751 -2.54215 D42 0.31630 -0.00130 0.00000 0.11237 0.11060 0.42690 D43 -0.00520 -0.00002 0.00000 0.03113 0.03120 0.02600 D44 3.12942 -0.00011 0.00000 0.03453 0.03437 -3.11939 D45 0.00127 0.00021 0.00000 -0.04022 -0.04007 -0.03880 D46 -3.13532 0.00008 0.00000 -0.05239 -0.05235 3.09551 D47 -0.57826 0.00307 0.00000 -0.04516 -0.04601 -0.62427 D48 -2.60255 0.00130 0.00000 -0.06881 -0.06935 -2.67190 D49 1.62608 0.00048 0.00000 -0.09747 -0.09784 1.52824 D50 -0.03262 0.00118 0.00000 -0.01083 -0.01041 -0.04303 D51 -2.08890 -0.00175 0.00000 -0.10060 -0.10187 -2.19077 D52 2.13956 -0.00091 0.00000 -0.07612 -0.07708 2.06248 D53 2.06214 0.00167 0.00000 -0.01637 -0.01576 2.04638 D54 0.00585 -0.00125 0.00000 -0.10615 -0.10721 -0.10136 D55 -2.04887 -0.00041 0.00000 -0.08167 -0.08243 -2.13130 D56 -2.19471 0.00294 0.00000 0.02375 0.02353 -2.17118 D57 2.03219 0.00001 0.00000 -0.06603 -0.06793 1.96427 D58 -0.02253 0.00085 0.00000 -0.04155 -0.04314 -0.06567 D59 0.61335 -0.00166 0.00000 -0.12957 -0.12905 0.48430 D60 -1.57806 -0.00348 0.00000 -0.11429 -0.11833 -1.69639 D61 2.63028 -0.00156 0.00000 -0.11102 -0.11335 2.51693 Item Value Threshold Converged? Maximum Force 0.007962 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.281210 0.001800 NO RMS Displacement 0.059648 0.001200 NO Predicted change in Energy=-1.959335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.837871 6.370905 -1.603581 2 6 0 -4.359550 4.039459 -0.305118 3 6 0 -5.372898 4.992129 -0.378666 4 6 0 -5.105044 6.184393 -1.061050 5 1 0 -3.647595 7.181941 -2.324582 6 1 0 -4.572626 3.025877 0.068771 7 1 0 -6.398504 4.749992 -0.062349 8 1 0 -5.922447 6.881524 -1.300075 9 6 0 -3.962533 4.739913 -3.035999 10 1 0 -2.961180 5.044802 -3.365191 11 6 0 -4.291057 3.558672 -2.337810 12 1 0 -3.582224 2.745149 -2.167811 13 6 0 -5.176960 5.165542 -3.778228 14 6 0 -5.724741 3.275531 -2.632369 15 8 0 -6.523784 2.426763 -2.272172 16 8 0 -5.453320 6.090534 -4.523798 17 8 0 -6.211633 4.246653 -3.526401 18 6 0 -2.640967 5.799551 -0.917925 19 1 0 -2.289239 6.554361 -0.163737 20 1 0 -1.813330 5.632385 -1.663405 21 6 0 -2.947078 4.481238 -0.226001 22 1 0 -2.653053 4.528191 0.858937 23 1 0 -2.306629 3.697332 -0.705121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719154 0.000000 3 C 2.399531 1.392790 0.000000 4 C 1.390990 2.393311 1.399603 0.000000 5 H 1.101739 3.802672 3.399785 2.171583 0.000000 6 H 3.811277 1.101155 2.169512 3.396496 4.884331 7 H 3.399940 2.172815 1.100251 2.174384 4.312722 8 H 2.167557 3.392627 2.172743 1.100578 2.512930 9 C 2.174281 2.847099 3.018967 2.700422 2.562967 10 H 2.372847 3.511439 3.839074 3.347221 2.474145 11 C 2.941619 2.089901 2.657710 3.031023 3.679985 12 H 3.678289 2.397728 3.384740 3.920752 4.440042 13 C 2.824031 3.741486 3.409617 2.902806 2.918546 14 C 3.768291 2.804181 2.854764 3.363710 4.435009 15 O 4.818443 3.339760 3.389838 4.195166 5.557601 16 O 3.349022 4.816690 4.288948 3.481483 3.047681 17 O 3.720810 3.721533 3.341772 3.325256 4.078550 18 C 1.493034 2.535151 2.899342 2.498053 2.214269 19 H 2.122514 3.260507 3.463483 2.978390 2.628353 20 H 2.155866 3.296301 3.838100 3.391597 2.490544 21 C 2.502414 1.482061 2.483731 2.873127 3.491212 22 H 3.295965 2.122738 3.023981 3.527268 4.262194 23 H 3.209349 2.119325 3.344410 3.760756 4.069809 6 7 8 9 10 6 H 0.000000 7 H 2.514675 0.000000 8 H 4.308337 2.510383 0.000000 9 C 3.598573 3.844041 3.382483 0.000000 10 H 4.297082 4.776073 4.050599 1.097285 0.000000 11 C 2.480885 3.322394 3.844434 1.410930 2.243360 12 H 2.462114 4.047690 4.831066 2.208499 2.666049 13 C 4.443286 3.933524 3.105091 1.485563 2.257180 14 C 2.947177 3.038584 3.849322 2.326522 3.362234 15 O 3.105796 3.208801 4.599073 3.534699 4.554225 16 O 5.591014 4.753415 3.352333 2.502033 2.940525 17 O 4.135444 3.505414 3.461603 2.354198 3.350892 18 C 3.521100 3.994079 3.476322 2.712123 2.580948 19 H 4.209289 4.489107 3.820798 3.787086 3.602718 20 H 4.172294 4.936174 4.310128 2.701776 2.135155 21 C 2.201675 3.465739 3.970872 2.999024 3.189407 22 H 2.562434 3.863465 4.570388 4.114619 4.266742 23 H 2.486866 4.273720 4.854605 3.043351 3.052881 11 12 13 14 15 11 C 0.000000 12 H 1.092320 0.000000 13 C 2.332736 3.315859 0.000000 14 C 1.490766 2.255548 2.277103 0.000000 15 O 2.504116 2.960580 3.403388 1.220090 0.000000 16 O 3.541147 4.499252 1.219778 3.402266 4.431583 17 O 2.361075 3.318745 1.406528 1.406924 2.232158 18 C 3.124166 3.431844 3.874863 4.338163 5.318454 19 H 4.208089 4.494242 4.830351 5.352339 6.278051 20 H 3.300642 3.423382 4.000553 4.668274 5.730182 21 C 2.667797 2.681052 4.249583 3.867783 4.604400 22 H 3.720513 3.633703 5.317859 4.815978 5.403924 23 H 2.573490 2.161771 4.454035 3.946604 4.674867 16 17 18 19 20 16 O 0.000000 17 O 2.229290 0.000000 18 C 4.582174 4.686715 0.000000 19 H 5.407094 5.658462 1.123498 0.000000 20 H 4.652018 4.973537 1.126352 1.823605 0.000000 21 C 5.228971 4.648116 1.520004 2.175883 2.162558 22 H 6.265481 5.654551 2.184890 2.298606 2.878644 23 H 5.496487 4.848755 2.139251 2.907923 2.214968 21 22 23 21 C 0.000000 22 H 1.125054 0.000000 23 H 1.119929 1.804609 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 1.318109 1.333260 0.374808 2 6 0 1.268329 -1.381336 0.225522 3 6 0 0.827494 -0.779281 1.401557 4 6 0 0.840506 0.618661 1.468470 5 1 0 1.148527 2.418838 0.293626 6 1 0 1.119218 -2.459858 0.060909 7 1 0 0.327998 -1.369526 2.184288 8 1 0 0.336757 1.138282 2.297627 9 6 0 -0.235988 0.698160 -1.006831 10 1 0 0.256031 1.341598 -1.747060 11 6 0 -0.273636 -0.712235 -1.016385 12 1 0 0.078910 -1.316354 -1.855381 13 6 0 -1.429467 1.165956 -0.256051 14 6 0 -1.483375 -1.110462 -0.241575 15 8 0 -1.973261 -2.174980 0.098177 16 8 0 -1.884966 2.255456 0.049516 17 8 0 -2.167552 0.047504 0.171284 18 6 0 2.419690 0.770370 -0.461149 19 1 0 3.393072 1.081981 0.005408 20 1 0 2.372268 1.200491 -1.501060 21 6 0 2.354155 -0.745175 -0.557285 22 1 0 3.331719 -1.202686 -0.239797 23 1 0 2.206822 -1.004111 -1.636861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626774 0.8684157 0.6568117 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 469.8089381602 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.010649 0.003593 0.014319 Ang= -2.09 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) = -0.497985407223E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005176734 -0.005413620 -0.005500528 2 6 -0.001838899 -0.004459754 -0.005812258 3 6 -0.005201392 0.011278297 -0.002711425 4 6 -0.006116488 -0.004350023 0.005534013 5 1 -0.000678127 0.001369852 0.001094166 6 1 -0.001027662 -0.000684453 0.002381851 7 1 -0.000119149 0.000302459 0.000343867 8 1 -0.000315317 0.000180776 0.000456302 9 6 0.004282304 0.011439362 -0.001612381 10 1 -0.003339553 -0.003423635 -0.002230146 11 6 0.000444165 -0.000063049 0.001682174 12 1 -0.000715836 -0.003061307 0.002176772 13 6 0.002612861 -0.000406855 -0.000043824 14 6 -0.000524477 -0.002070963 -0.000396531 15 8 -0.000353474 -0.001414612 -0.000238875 16 8 -0.000023999 0.002429317 -0.002051321 17 8 -0.003262295 -0.000787329 0.001414436 18 6 -0.005601392 0.001077510 -0.001008230 19 1 0.001548234 -0.000159722 -0.000272763 20 1 -0.000293025 0.003609605 0.002760132 21 6 0.011153560 -0.002862339 0.002264273 22 1 -0.000082637 0.001792761 -0.000423930 23 1 0.004275865 -0.004322276 0.002194223 ------------------------------------------------------------------- Cartesian Forces: Max 0.011439362 RMS 0.003566209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009317292 RMS 0.002151938 Search for a saddle point. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28153 -0.00451 0.00181 0.00774 0.01004 Eigenvalues --- 0.01341 0.01475 0.01737 0.01928 0.02164 Eigenvalues --- 0.02324 0.02757 0.02845 0.03123 0.03450 Eigenvalues --- 0.03918 0.04640 0.04713 0.04848 0.05505 Eigenvalues --- 0.06206 0.06717 0.07763 0.08366 0.09084 Eigenvalues --- 0.09384 0.09905 0.10638 0.11314 0.11329 Eigenvalues --- 0.12116 0.15042 0.15290 0.16359 0.16787 Eigenvalues --- 0.19163 0.19496 0.21498 0.23685 0.25440 Eigenvalues --- 0.27682 0.30493 0.32016 0.33400 0.34936 Eigenvalues --- 0.35285 0.35910 0.36348 0.37265 0.39398 Eigenvalues --- 0.40560 0.40710 0.41127 0.42767 0.44993 Eigenvalues --- 0.47877 0.49226 0.50780 0.58931 0.68850 Eigenvalues --- 0.95613 0.97392 1.23276 Eigenvectors required to have negative eigenvalues: A41 R11 R1 R13 A34 1 0.28814 -0.25558 -0.23753 0.22730 0.22207 A16 R4 R7 R16 A20 1 0.22145 -0.21997 0.19747 0.19722 0.19358 RFO step: Lambda0=5.932069717D-04 Lambda=-4.54172098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.03854302 RMS(Int)= 0.00646655 Iteration 2 RMS(Cart)= 0.00970319 RMS(Int)= 0.00023291 Iteration 3 RMS(Cart)= 0.00002218 RMS(Int)= 0.00023260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62859 0.00518 0.00000 0.00083 0.00084 2.62944 R2 2.08198 0.00018 0.00000 0.00020 0.00020 2.08218 R3 2.82142 0.00071 0.00000 0.00241 0.00248 2.82390 R4 2.63199 0.00825 0.00000 -0.00345 -0.00350 2.62849 R5 2.08088 0.00164 0.00000 0.00060 0.00060 2.08148 R6 2.80069 0.00932 0.00000 -0.00169 -0.00172 2.79897 R7 2.64487 -0.00763 0.00000 0.00233 0.00230 2.64716 R8 2.07917 0.00014 0.00000 0.00049 0.00049 2.07967 R9 2.07979 0.00025 0.00000 -0.00018 -0.00018 2.07961 R10 2.07357 -0.00408 0.00000 0.00029 0.00015 2.07372 R11 2.66627 0.00709 0.00000 -0.00144 -0.00136 2.66491 R12 2.80731 0.00022 0.00000 0.00518 0.00517 2.81248 R13 4.03486 0.00047 0.00000 0.27496 0.27484 4.30970 R14 2.06418 0.00411 0.00000 -0.00051 -0.00044 2.06375 R15 2.81714 0.00177 0.00000 -0.00704 -0.00695 2.81019 R16 4.08516 0.00006 0.00000 -0.02806 -0.02793 4.05723 R17 2.30505 0.00310 0.00000 0.00031 0.00031 2.30536 R18 2.65795 0.00409 0.00000 -0.00184 -0.00199 2.65597 R19 2.30564 0.00115 0.00000 0.00038 0.00038 2.30602 R20 2.65870 0.00158 0.00000 0.00372 0.00364 2.66234 R21 2.12310 0.00019 0.00000 0.00527 0.00527 2.12837 R22 2.12850 -0.00190 0.00000 -0.00472 -0.00463 2.12387 R23 2.87239 0.00315 0.00000 0.00186 0.00195 2.87435 R24 2.12604 -0.00036 0.00000 0.00242 0.00242 2.12846 R25 2.11636 0.00288 0.00000 0.00072 0.00069 2.11704 A1 2.10747 -0.00194 0.00000 -0.00250 -0.00286 2.10461 A2 2.09425 0.00150 0.00000 -0.01243 -0.01257 2.08168 A3 2.03062 -0.00008 0.00000 0.00168 0.00126 2.03188 A4 2.10220 -0.00151 0.00000 0.00383 0.00378 2.10599 A5 2.08557 0.00119 0.00000 -0.00138 -0.00153 2.08403 A6 2.02714 -0.00011 0.00000 0.00590 0.00584 2.03298 A7 2.05916 0.00009 0.00000 0.00121 0.00113 2.06029 A8 2.10888 0.00017 0.00000 0.00058 0.00062 2.10950 A9 2.10138 -0.00022 0.00000 -0.00199 -0.00196 2.09942 A10 2.07000 0.00017 0.00000 -0.00233 -0.00235 2.06766 A11 2.10244 0.00031 0.00000 0.00063 0.00062 2.10306 A12 2.09825 -0.00042 0.00000 0.00049 0.00047 2.09872 A13 2.20628 0.00008 0.00000 -0.01353 -0.01355 2.19273 A14 2.11357 -0.00019 0.00000 0.00516 0.00459 2.11817 A15 1.87210 -0.00026 0.00000 -0.00495 -0.00485 1.86724 A16 1.90493 -0.00310 0.00000 -0.05436 -0.05452 1.85041 A17 2.15249 0.00272 0.00000 0.01037 0.00997 2.16246 A18 1.85997 -0.00039 0.00000 0.00705 0.00668 1.86665 A19 2.10991 -0.00252 0.00000 0.01349 0.01277 2.12267 A20 1.73166 0.00125 0.00000 0.04608 0.04583 1.77749 A21 2.35728 -0.00068 0.00000 -0.00184 -0.00183 2.35544 A22 1.90152 -0.00013 0.00000 0.00053 0.00050 1.90202 A23 2.02438 0.00080 0.00000 0.00133 0.00134 2.02572 A24 2.35128 -0.00023 0.00000 0.00409 0.00399 2.35527 A25 1.90422 -0.00003 0.00000 -0.00267 -0.00256 1.90166 A26 2.02766 0.00026 0.00000 -0.00132 -0.00141 2.02624 A27 1.88613 0.00084 0.00000 0.00103 0.00089 1.88702 A28 1.87774 0.00066 0.00000 -0.01474 -0.01481 1.86294 A29 1.91974 -0.00117 0.00000 0.02559 0.02543 1.94517 A30 1.96006 0.00152 0.00000 0.00075 0.00031 1.96037 A31 1.89016 -0.00106 0.00000 -0.01975 -0.01950 1.87067 A32 1.91789 -0.00101 0.00000 -0.01687 -0.01680 1.90108 A33 1.89710 0.00095 0.00000 0.02364 0.02297 1.92007 A34 1.74502 -0.00085 0.00000 -0.06162 -0.06106 1.68395 A35 2.01104 -0.00468 0.00000 -0.00277 -0.00262 2.00843 A36 1.88914 0.00169 0.00000 0.00174 0.00156 1.89070 A37 1.88970 0.00049 0.00000 0.01281 0.01277 1.90247 A38 1.92853 -0.00029 0.00000 -0.01661 -0.01664 1.91189 A39 1.87252 0.00385 0.00000 0.01066 0.01026 1.88278 A40 1.86745 -0.00083 0.00000 -0.00546 -0.00520 1.86225 A41 1.83416 -0.00593 0.00000 -0.00651 -0.00704 1.82712 D1 2.91032 0.00100 0.00000 0.01876 0.01863 2.92895 D2 -0.06250 0.00061 0.00000 0.02686 0.02678 -0.03572 D3 -0.58066 -0.00076 0.00000 -0.02493 -0.02496 -0.60562 D4 2.72971 -0.00115 0.00000 -0.01682 -0.01680 2.71290 D5 -1.52527 0.00112 0.00000 0.06462 0.06448 -1.46078 D6 2.70258 0.00265 0.00000 0.08273 0.08272 2.78531 D7 0.58737 0.00124 0.00000 0.03421 0.03423 0.62160 D8 1.28183 -0.00094 0.00000 0.02214 0.02202 1.30385 D9 -0.77350 0.00059 0.00000 0.04025 0.04026 -0.73325 D10 -2.88872 -0.00083 0.00000 -0.00827 -0.00823 -2.89695 D11 -2.96098 -0.00066 0.00000 0.03023 0.03026 -2.93072 D12 0.00377 -0.00049 0.00000 0.02871 0.02871 0.03248 D13 0.58396 0.00057 0.00000 0.00534 0.00540 0.58935 D14 -2.73448 0.00074 0.00000 0.00382 0.00384 -2.73063 D15 -0.52701 0.00080 0.00000 0.00614 0.00605 -0.52096 D16 1.64153 -0.00161 0.00000 -0.01637 -0.01643 1.62511 D17 -2.62311 -0.00144 0.00000 -0.01516 -0.01498 -2.63809 D18 3.00107 0.00231 0.00000 -0.01733 -0.01742 2.98365 D19 -1.11357 -0.00010 0.00000 -0.03984 -0.03990 -1.15347 D20 0.90497 0.00007 0.00000 -0.03863 -0.03846 0.86652 D21 -0.02444 -0.00026 0.00000 0.00615 0.00616 -0.01829 D22 2.94879 0.00021 0.00000 -0.00192 -0.00196 2.94683 D23 -2.98999 -0.00047 0.00000 0.00739 0.00743 -2.98256 D24 -0.01675 -0.00001 0.00000 -0.00068 -0.00069 -0.01744 D25 -1.25864 -0.00036 0.00000 -0.02746 -0.02689 -1.28553 D26 2.38722 0.00070 0.00000 0.00821 0.00861 2.39583 D27 -0.15182 -0.00015 0.00000 0.10144 0.10143 -0.05039 D28 -2.71382 0.00121 0.00000 0.04732 0.04717 -2.66665 D29 2.54169 -0.00109 0.00000 0.07260 0.07280 2.61449 D30 -0.02031 0.00027 0.00000 0.01848 0.01854 -0.00177 D31 -0.41718 -0.00044 0.00000 -0.04386 -0.04387 -0.46105 D32 2.71958 -0.00066 0.00000 -0.03919 -0.03923 2.68035 D33 -3.13941 0.00036 0.00000 -0.01128 -0.01125 3.13253 D34 -0.00264 0.00014 0.00000 -0.00662 -0.00661 -0.00926 D35 -0.31463 0.00435 0.00000 0.00775 0.00832 -0.30631 D36 1.25092 0.00035 0.00000 0.01470 0.01437 1.26529 D37 -2.54888 -0.00019 0.00000 0.07401 0.07415 -2.47473 D38 -3.09538 -0.00022 0.00000 -0.03979 -0.03970 -3.13508 D39 0.03702 -0.00060 0.00000 -0.02477 -0.02479 0.01222 D40 0.60864 -0.00098 0.00000 -0.09112 -0.09138 0.51726 D41 -2.54215 -0.00136 0.00000 -0.07609 -0.07648 -2.61863 D42 0.42690 0.00107 0.00000 -0.04297 -0.04404 0.38286 D43 0.02600 -0.00050 0.00000 -0.00910 -0.00906 0.01694 D44 -3.11939 -0.00068 0.00000 -0.00544 -0.00541 -3.12480 D45 -0.03880 0.00066 0.00000 0.02080 0.02074 -0.01806 D46 3.09551 0.00036 0.00000 0.03273 0.03252 3.12803 D47 -0.62427 0.00119 0.00000 0.00251 0.00189 -0.62238 D48 -2.67190 0.00167 0.00000 0.01736 0.01713 -2.65476 D49 1.52824 0.00295 0.00000 0.03548 0.03569 1.56393 D50 -0.04303 -0.00092 0.00000 -0.02463 -0.02466 -0.06768 D51 -2.19077 0.00058 0.00000 -0.01150 -0.01163 -2.20239 D52 2.06248 -0.00048 0.00000 -0.00224 -0.00236 2.06012 D53 2.04638 0.00021 0.00000 -0.05419 -0.05412 1.99226 D54 -0.10136 0.00171 0.00000 -0.04106 -0.04109 -0.14245 D55 -2.13130 0.00066 0.00000 -0.03180 -0.03182 -2.16312 D56 -2.17118 -0.00110 0.00000 -0.07386 -0.07410 -2.24527 D57 1.96427 0.00040 0.00000 -0.06073 -0.06107 1.90320 D58 -0.06567 -0.00065 0.00000 -0.05147 -0.05180 -0.11747 D59 0.48430 -0.00042 0.00000 0.05153 0.05150 0.53580 D60 -1.69639 0.00258 0.00000 0.04047 0.04018 -1.65622 D61 2.51693 0.00136 0.00000 0.05720 0.05706 2.57399 Item Value Threshold Converged? Maximum Force 0.009317 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.144075 0.001800 NO RMS Displacement 0.039340 0.001200 NO Predicted change in Energy=-1.468669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819378 6.343940 -1.631582 2 6 0 -4.374350 4.045984 -0.290033 3 6 0 -5.371201 5.012152 -0.376684 4 6 0 -5.086853 6.190802 -1.078271 5 1 0 -3.616186 7.152236 -2.352298 6 1 0 -4.604952 3.031870 0.072784 7 1 0 -6.400708 4.791476 -0.056457 8 1 0 -5.894148 6.895768 -1.328000 9 6 0 -3.971260 4.754354 -3.065254 10 1 0 -2.981806 5.044250 -3.440953 11 6 0 -4.270761 3.562109 -2.374205 12 1 0 -3.542599 2.772027 -2.178742 13 6 0 -5.217993 5.180662 -3.757315 14 6 0 -5.701733 3.255602 -2.638424 15 8 0 -6.471207 2.371842 -2.297854 16 8 0 -5.529561 6.119309 -4.471545 17 8 0 -6.232813 4.246462 -3.487542 18 6 0 -2.636032 5.779522 -0.914510 19 1 0 -2.330582 6.541182 -0.143087 20 1 0 -1.762709 5.640990 -1.608248 21 6 0 -2.956811 4.468461 -0.213240 22 1 0 -2.667295 4.541416 0.872801 23 1 0 -2.313324 3.670419 -0.665022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718152 0.000000 3 C 2.399288 1.390936 0.000000 4 C 1.391437 2.393580 1.400819 0.000000 5 H 1.101844 3.804806 3.400454 2.170337 0.000000 6 H 3.806810 1.101473 2.170410 3.396470 4.882223 7 H 3.399181 2.171737 1.100513 2.174496 4.312498 8 H 2.168259 3.392408 2.174047 1.100485 2.510792 9 C 2.145989 2.892425 3.042154 2.693702 2.526703 10 H 2.380031 3.586644 3.885870 3.365720 2.455853 11 C 2.914416 2.142111 2.702532 3.042282 3.649379 12 H 3.624162 2.425283 3.407250 3.909447 4.384264 13 C 2.797871 3.744500 3.388294 2.866158 2.902924 14 C 3.754307 2.810977 2.882739 3.380466 4.428898 15 O 4.822207 3.351255 3.445598 4.241258 5.568328 16 O 3.322736 4.808143 4.244851 3.422778 3.036306 17 O 3.697116 3.703801 3.317543 3.301252 4.071737 18 C 1.494345 2.533155 2.891239 2.490481 2.216366 19 H 2.114483 3.228714 3.411432 2.931615 2.628075 20 H 2.173608 3.332027 3.864376 3.410733 2.504566 21 C 2.504623 1.481149 2.480241 2.872597 3.494709 22 H 3.293680 2.124069 3.015612 3.518724 4.256529 23 H 3.217166 2.128261 3.351716 3.770354 4.082573 6 7 8 9 10 6 H 0.000000 7 H 2.517470 0.000000 8 H 4.307427 2.510273 0.000000 9 C 3.635354 3.867358 3.361727 0.000000 10 H 4.362411 4.817427 4.046533 1.097365 0.000000 11 C 2.525983 3.379345 3.852689 1.410212 2.235196 12 H 2.503094 4.092805 4.822736 2.213430 2.659072 13 C 4.434274 3.904694 3.049647 1.488298 2.262571 14 C 2.933195 3.084482 3.873634 2.328728 3.352807 15 O 3.088441 3.299009 4.662566 3.537654 4.541405 16 O 5.571186 4.692019 3.258479 2.503810 2.951089 17 O 4.098913 3.478157 3.434696 2.356035 3.347788 18 C 3.521504 3.985634 3.468761 2.731209 2.653883 19 H 4.187438 4.431129 3.772102 3.797847 3.679785 20 H 4.208530 4.963946 4.326869 2.790463 2.280593 21 C 2.204989 3.462564 3.970196 3.040530 3.278763 22 H 2.583268 3.855441 4.560601 4.153787 4.354335 23 H 2.490716 4.281802 4.864640 3.112038 3.168608 11 12 13 14 15 11 C 0.000000 12 H 1.092087 0.000000 13 C 2.330227 3.331720 0.000000 14 C 1.487090 2.259869 2.278547 0.000000 15 O 2.502903 2.958222 3.404415 1.220291 0.000000 16 O 3.538741 4.517661 1.219942 3.404526 4.433412 17 O 2.357436 3.335291 1.405477 1.408848 2.233023 18 C 3.117686 3.386026 3.886734 4.329038 5.313614 19 H 4.197268 4.451899 4.821909 5.327889 6.258690 20 H 3.346455 3.424094 4.095043 4.718818 5.773459 21 C 2.686579 2.661622 4.263876 3.858386 4.592647 22 H 3.751425 3.634392 5.324723 4.815582 5.406464 23 H 2.600884 2.146992 4.503356 3.943058 4.651928 16 17 18 19 20 16 O 0.000000 17 O 2.229435 0.000000 18 C 4.597876 4.680555 0.000000 19 H 5.398796 5.628368 1.126286 0.000000 20 H 4.755674 5.045620 1.123902 1.810945 0.000000 21 C 5.241899 4.637081 1.521039 2.166392 2.178703 22 H 6.264531 5.640258 2.174481 2.268142 2.860584 23 H 5.552555 4.864241 2.148186 2.917875 2.252999 21 22 23 21 C 0.000000 22 H 1.126334 0.000000 23 H 1.120292 1.802451 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 1.303019 1.342477 0.297558 2 6 0 1.271392 -1.375486 0.292458 3 6 0 0.831209 -0.716416 1.435510 4 6 0 0.837616 0.684382 1.431758 5 1 0 1.141875 2.425202 0.171863 6 1 0 1.103231 -2.456866 0.167631 7 1 0 0.334666 -1.267011 2.248787 8 1 0 0.331870 1.243214 2.233627 9 6 0 -0.253037 0.695758 -1.031244 10 1 0 0.197086 1.324553 -1.809842 11 6 0 -0.280464 -0.714183 -1.027792 12 1 0 0.112188 -1.333020 -1.837434 13 6 0 -1.434153 1.155494 -0.251090 14 6 0 -1.476333 -1.122651 -0.243898 15 8 0 -1.972364 -2.189893 0.078679 16 8 0 -1.887120 2.242683 0.066870 17 8 0 -2.152819 0.032815 0.194413 18 6 0 2.423196 0.741404 -0.487924 19 1 0 3.379169 1.054895 0.018394 20 1 0 2.454148 1.146625 -1.535776 21 6 0 2.356750 -0.777862 -0.519111 22 1 0 3.337944 -1.205198 -0.168013 23 1 0 2.231083 -1.094734 -1.586282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604433 0.8684729 0.6570875 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 469.6258920813 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009430 -0.000017 -0.000983 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) = -0.504953973748E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006998989 -0.003063184 -0.003783765 2 6 -0.001746651 -0.002664518 -0.003953573 3 6 -0.004198184 0.008367779 -0.003518116 4 6 -0.006005981 -0.004458279 0.004490705 5 1 -0.000423081 0.001341801 0.000923153 6 1 -0.000687066 -0.000093042 0.001556130 7 1 -0.000012660 0.000269600 0.000099768 8 1 -0.000367429 0.000188141 0.000508564 9 6 0.003358240 0.005965106 -0.000220641 10 1 -0.003089223 -0.001346869 -0.000648297 11 6 0.001025909 0.000574806 0.000967359 12 1 -0.001459167 -0.002414278 0.001814503 13 6 0.002258364 0.000095776 -0.000566918 14 6 -0.000231119 -0.001888014 -0.000941151 15 8 -0.000244493 -0.000690496 0.000155352 16 8 0.000115111 0.001926548 -0.001798374 17 8 -0.003041753 -0.001079269 0.001152658 18 6 -0.005788627 0.003179254 0.001352595 19 1 0.001524484 0.000014747 -0.000617597 20 1 -0.002497149 0.001120215 0.000445047 21 6 0.012115859 -0.002417249 0.001382850 22 1 -0.000641170 0.000667523 -0.000435100 23 1 0.003036800 -0.003596098 0.001634850 ------------------------------------------------------------------- Cartesian Forces: Max 0.012115859 RMS 0.002994116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007666592 RMS 0.001744985 Search for a saddle point. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27865 0.00083 0.00656 0.00822 0.01014 Eigenvalues --- 0.01333 0.01470 0.01709 0.01933 0.02160 Eigenvalues --- 0.02307 0.02764 0.02901 0.03053 0.03358 Eigenvalues --- 0.04029 0.04564 0.04696 0.05053 0.05357 Eigenvalues --- 0.06069 0.06733 0.07715 0.08454 0.09307 Eigenvalues --- 0.09461 0.09894 0.10632 0.11319 0.11334 Eigenvalues --- 0.12198 0.15026 0.15488 0.16380 0.16895 Eigenvalues --- 0.19246 0.19464 0.21572 0.23756 0.25893 Eigenvalues --- 0.28245 0.30607 0.32202 0.33484 0.34945 Eigenvalues --- 0.35364 0.35927 0.36352 0.37339 0.39455 Eigenvalues --- 0.40621 0.40736 0.41098 0.42989 0.45567 Eigenvalues --- 0.48115 0.49217 0.51073 0.58957 0.68880 Eigenvalues --- 0.95624 0.97420 1.22937 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 A16 1 0.28100 -0.25428 -0.23382 0.22473 0.22133 R4 R13 A20 R16 R7 1 -0.21910 0.21666 0.20012 0.19807 0.19486 RFO step: Lambda0=2.088544178D-04 Lambda=-2.02644909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02903757 RMS(Int)= 0.00076231 Iteration 2 RMS(Cart)= 0.00098744 RMS(Int)= 0.00026712 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00026712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62944 0.00503 0.00000 0.00794 0.00785 2.63729 R2 2.08218 0.00030 0.00000 0.00122 0.00122 2.08340 R3 2.82390 -0.00096 0.00000 -0.00604 -0.00609 2.81782 R4 2.62849 0.00640 0.00000 0.00267 0.00276 2.63125 R5 2.08148 0.00074 0.00000 0.00156 0.00156 2.08304 R6 2.79897 0.00767 0.00000 0.01564 0.01569 2.81466 R7 2.64716 -0.00641 0.00000 -0.00660 -0.00660 2.64056 R8 2.07967 -0.00001 0.00000 0.00015 0.00015 2.07982 R9 2.07961 0.00027 0.00000 0.00014 0.00014 2.07976 R10 2.07372 -0.00328 0.00000 -0.00679 -0.00711 2.06661 R11 2.66491 0.00397 0.00000 -0.00233 -0.00276 2.66216 R12 2.81248 0.00042 0.00000 0.00335 0.00332 2.81579 R13 4.30970 0.00010 0.00000 -0.02404 -0.02398 4.28572 R14 2.06375 0.00252 0.00000 0.00178 0.00160 2.06535 R15 2.81019 0.00147 0.00000 0.00306 0.00309 2.81328 R16 4.05723 0.00035 0.00000 0.06015 0.06016 4.11739 R17 2.30536 0.00251 0.00000 0.00061 0.00061 2.30597 R18 2.65597 0.00362 0.00000 0.00424 0.00423 2.66020 R19 2.30602 0.00070 0.00000 0.00006 0.00006 2.30607 R20 2.66234 0.00128 0.00000 0.00002 0.00004 2.66238 R21 2.12837 0.00000 0.00000 -0.00005 -0.00005 2.12832 R22 2.12387 -0.00208 0.00000 -0.00335 -0.00310 2.12077 R23 2.87435 0.00261 0.00000 0.00190 0.00232 2.87667 R24 2.12846 -0.00054 0.00000 -0.00099 -0.00099 2.12747 R25 2.11704 0.00221 0.00000 0.00361 0.00364 2.12068 A1 2.10461 -0.00127 0.00000 -0.01029 -0.01020 2.09442 A2 2.08168 0.00121 0.00000 0.00726 0.00714 2.08882 A3 2.03188 -0.00019 0.00000 -0.00147 -0.00150 2.03038 A4 2.10599 -0.00159 0.00000 -0.01211 -0.01214 2.09385 A5 2.08403 0.00193 0.00000 0.01401 0.01403 2.09806 A6 2.03298 -0.00049 0.00000 -0.00676 -0.00682 2.02616 A7 2.06029 0.00021 0.00000 0.00301 0.00297 2.06326 A8 2.10950 0.00015 0.00000 -0.00229 -0.00229 2.10721 A9 2.09942 -0.00029 0.00000 0.00044 0.00044 2.09985 A10 2.06766 -0.00032 0.00000 -0.00384 -0.00406 2.06359 A11 2.10306 0.00058 0.00000 0.00370 0.00378 2.10685 A12 2.09872 -0.00021 0.00000 0.00182 0.00189 2.10061 A13 2.19273 0.00067 0.00000 0.01190 0.01109 2.20382 A14 2.11817 -0.00106 0.00000 -0.01979 -0.01921 2.09896 A15 1.86724 0.00008 0.00000 -0.00133 -0.00120 1.86605 A16 1.85041 -0.00127 0.00000 -0.02356 -0.02433 1.82608 A17 2.16246 0.00231 0.00000 0.03965 0.03933 2.20178 A18 1.86665 -0.00018 0.00000 0.00157 0.00149 1.86813 A19 2.12267 -0.00228 0.00000 -0.01930 -0.01981 2.10286 A20 1.77749 0.00176 0.00000 0.04709 0.04685 1.82434 A21 2.35544 -0.00068 0.00000 -0.00356 -0.00348 2.35196 A22 1.90202 -0.00021 0.00000 0.00146 0.00126 1.90328 A23 2.02572 0.00088 0.00000 0.00210 0.00218 2.02790 A24 2.35527 -0.00030 0.00000 -0.00222 -0.00218 2.35309 A25 1.90166 0.00013 0.00000 0.00096 0.00086 1.90252 A26 2.02624 0.00017 0.00000 0.00123 0.00127 2.02751 A27 1.88702 0.00019 0.00000 -0.00209 -0.00229 1.88474 A28 1.86294 0.00015 0.00000 0.01100 0.01083 1.87377 A29 1.94517 -0.00193 0.00000 -0.02498 -0.02525 1.91992 A30 1.96037 0.00249 0.00000 0.02075 0.02064 1.98101 A31 1.87067 0.00001 0.00000 -0.01407 -0.01418 1.85649 A32 1.90108 -0.00041 0.00000 0.00405 0.00348 1.90456 A33 1.92007 -0.00037 0.00000 0.00243 0.00316 1.92323 A34 1.68395 0.00005 0.00000 0.03513 0.03558 1.71953 A35 2.00843 -0.00516 0.00000 -0.02389 -0.02416 1.98427 A36 1.89070 0.00177 0.00000 -0.01519 -0.01558 1.87511 A37 1.90247 -0.00009 0.00000 0.01454 0.01463 1.91710 A38 1.91189 0.00022 0.00000 -0.00648 -0.00725 1.90463 A39 1.88278 0.00456 0.00000 0.03103 0.03145 1.91423 A40 1.86225 -0.00107 0.00000 0.00204 0.00205 1.86429 A41 1.82712 -0.00405 0.00000 -0.05352 -0.05329 1.77383 D1 2.92895 0.00057 0.00000 0.03316 0.03298 2.96192 D2 -0.03572 0.00030 0.00000 0.02228 0.02220 -0.01351 D3 -0.60562 -0.00021 0.00000 0.01985 0.01974 -0.58588 D4 2.71290 -0.00048 0.00000 0.00898 0.00897 2.72187 D5 -1.46078 -0.00024 0.00000 -0.05787 -0.05806 -1.51885 D6 2.78531 0.00069 0.00000 -0.03414 -0.03406 2.75124 D7 0.62160 0.00078 0.00000 -0.03393 -0.03421 0.58740 D8 1.30385 -0.00124 0.00000 -0.07269 -0.07285 1.23100 D9 -0.73325 -0.00031 0.00000 -0.04897 -0.04885 -0.78210 D10 -2.89695 -0.00022 0.00000 -0.04876 -0.04899 -2.94594 D11 -2.93072 -0.00064 0.00000 -0.02227 -0.02218 -2.95290 D12 0.03248 -0.00021 0.00000 -0.01492 -0.01490 0.01759 D13 0.58935 -0.00009 0.00000 -0.00625 -0.00614 0.58321 D14 -2.73063 0.00034 0.00000 0.00111 0.00115 -2.72949 D15 -0.52096 0.00112 0.00000 -0.01026 -0.01025 -0.53121 D16 1.62511 -0.00084 0.00000 -0.04714 -0.04701 1.57810 D17 -2.63809 -0.00120 0.00000 -0.04519 -0.04537 -2.68346 D18 2.98365 0.00191 0.00000 0.00650 0.00655 2.99020 D19 -1.15347 -0.00004 0.00000 -0.03038 -0.03020 -1.18367 D20 0.86652 -0.00041 0.00000 -0.02844 -0.02857 0.83795 D21 -0.01829 0.00018 0.00000 0.00685 0.00688 -0.01141 D22 2.94683 0.00053 0.00000 0.01789 0.01782 2.96464 D23 -2.98256 -0.00029 0.00000 -0.00017 -0.00008 -2.98265 D24 -0.01744 0.00006 0.00000 0.01088 0.01085 -0.00659 D25 -1.28553 0.00016 0.00000 0.01555 0.01582 -1.26971 D26 2.39583 0.00088 0.00000 0.03850 0.03849 2.43432 D27 -0.05039 -0.00024 0.00000 0.05857 0.05903 0.00864 D28 -2.66665 0.00090 0.00000 0.02686 0.02650 -2.64015 D29 2.61449 -0.00121 0.00000 0.03276 0.03347 2.64796 D30 -0.00177 -0.00007 0.00000 0.00105 0.00095 -0.00083 D31 -0.46105 0.00002 0.00000 0.01272 0.01283 -0.44822 D32 2.68035 -0.00005 0.00000 0.00185 0.00217 2.68252 D33 3.13253 0.00038 0.00000 0.02699 0.02691 -3.12375 D34 -0.00926 0.00031 0.00000 0.01611 0.01625 0.00699 D35 -0.30631 0.00230 0.00000 -0.02676 -0.02691 -0.33322 D36 1.26529 -0.00067 0.00000 -0.02315 -0.02370 1.24159 D37 -2.47473 -0.00109 0.00000 0.02257 0.02213 -2.45260 D38 -3.13508 0.00017 0.00000 -0.02519 -0.02547 3.12264 D39 0.01222 -0.00019 0.00000 -0.01783 -0.01781 -0.00558 D40 0.51726 -0.00039 0.00000 -0.07743 -0.07695 0.44030 D41 -2.61863 -0.00075 0.00000 -0.07007 -0.06929 -2.68792 D42 0.38286 0.00057 0.00000 -0.00699 -0.00734 0.37553 D43 0.01694 -0.00043 0.00000 -0.02734 -0.02743 -0.01049 D44 -3.12480 -0.00048 0.00000 -0.03591 -0.03587 3.12252 D45 -0.01806 0.00039 0.00000 0.02802 0.02803 0.00997 D46 3.12803 0.00010 0.00000 0.03384 0.03410 -3.12106 D47 -0.62238 -0.00024 0.00000 0.01223 0.01257 -0.60981 D48 -2.65476 0.00062 0.00000 0.02083 0.02095 -2.63381 D49 1.56393 0.00131 0.00000 0.02282 0.02329 1.58722 D50 -0.06768 -0.00096 0.00000 0.02799 0.02802 -0.03966 D51 -2.20239 0.00024 0.00000 0.07013 0.07005 -2.13234 D52 2.06012 -0.00111 0.00000 0.05408 0.05404 2.11416 D53 1.99226 0.00047 0.00000 0.05685 0.05687 2.04913 D54 -0.14245 0.00167 0.00000 0.09898 0.09891 -0.04354 D55 -2.16312 0.00032 0.00000 0.08293 0.08289 -2.08023 D56 -2.24527 0.00003 0.00000 0.04361 0.04357 -2.20171 D57 1.90320 0.00123 0.00000 0.08575 0.08560 1.98880 D58 -0.11747 -0.00012 0.00000 0.06970 0.06959 -0.04789 D59 0.53580 -0.00152 0.00000 0.02943 0.02951 0.56531 D60 -1.65622 0.00194 0.00000 0.02934 0.02871 -1.62751 D61 2.57399 -0.00006 0.00000 0.02009 0.01977 2.59376 Item Value Threshold Converged? Maximum Force 0.007667 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.126689 0.001800 NO RMS Displacement 0.029145 0.001200 NO Predicted change in Energy=-1.022951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809960 6.350783 -1.617823 2 6 0 -4.371885 4.049834 -0.288864 3 6 0 -5.371535 5.014356 -0.384619 4 6 0 -5.085944 6.195607 -1.074257 5 1 0 -3.602361 7.185406 -2.307595 6 1 0 -4.613121 3.042291 0.087599 7 1 0 -6.402528 4.788798 -0.072402 8 1 0 -5.890277 6.906777 -1.316162 9 6 0 -3.983306 4.769482 -3.076161 10 1 0 -3.010338 5.072334 -3.473120 11 6 0 -4.267215 3.572934 -2.388955 12 1 0 -3.552221 2.781841 -2.149249 13 6 0 -5.237441 5.180126 -3.768100 14 6 0 -5.694897 3.245411 -2.654945 15 8 0 -6.443501 2.337066 -2.332938 16 8 0 -5.552130 6.105290 -4.498914 17 8 0 -6.247587 4.241907 -3.483467 18 6 0 -2.632247 5.763738 -0.916523 19 1 0 -2.275607 6.523217 -0.165216 20 1 0 -1.788409 5.615545 -1.641400 21 6 0 -2.942504 4.458442 -0.197325 22 1 0 -2.692993 4.570630 0.894738 23 1 0 -2.286255 3.641019 -0.597981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715926 0.000000 3 C 2.396945 1.392398 0.000000 4 C 1.395592 2.393964 1.397325 0.000000 5 H 1.102487 3.807788 3.397244 2.168373 0.000000 6 H 3.807841 1.102299 2.165000 3.393652 4.891216 7 H 3.398460 2.171735 1.100592 2.171686 4.310539 8 H 2.174361 3.394552 2.172124 1.100560 2.509010 9 C 2.158081 2.904809 3.038345 2.693931 2.563689 10 H 2.390806 3.610928 3.888116 3.365178 2.484757 11 C 2.918933 2.156101 2.704549 3.045843 3.674044 12 H 3.617484 2.395974 3.377565 3.893805 4.406697 13 C 2.834050 3.759233 3.390193 2.882871 2.971147 14 C 3.777823 2.827684 2.896223 3.401919 4.474698 15 O 4.853540 3.376893 3.480365 4.279670 5.619530 16 O 3.375813 4.831397 4.260302 3.457422 3.125721 17 O 3.724247 3.709534 3.311647 3.312198 4.128448 18 C 1.491124 2.521460 2.889323 2.496401 2.212994 19 H 2.119915 3.244579 3.451025 2.971814 2.605486 20 H 2.151232 3.309857 3.844440 3.395859 2.489719 21 C 2.520168 1.489452 2.498862 2.895010 3.510695 22 H 3.275594 2.119155 3.001372 3.499100 4.233076 23 H 3.271785 2.147681 3.383863 3.819819 4.149409 6 7 8 9 10 6 H 0.000000 7 H 2.505566 0.000000 8 H 4.305337 2.509019 0.000000 9 C 3.659131 3.856887 3.361869 0.000000 10 H 4.400989 4.811676 4.038774 1.093601 0.000000 11 C 2.556278 3.377026 3.860016 1.408752 2.236817 12 H 2.489344 4.057760 4.814108 2.235111 2.700487 13 C 4.452699 3.894708 3.069124 1.490054 2.249138 14 C 2.955173 3.090681 3.903346 2.330184 3.348718 15 O 3.115547 3.335070 4.714037 3.538585 4.535230 16 O 5.594623 4.695779 3.299490 2.503960 2.929157 17 O 4.106467 3.458100 3.453464 2.360339 3.342080 18 C 3.512605 3.984728 3.475774 2.734583 2.675291 19 H 4.200564 4.477533 3.812825 3.803344 3.686071 20 H 4.194053 4.943214 4.312584 2.755347 2.267903 21 C 2.208536 3.478003 3.991930 3.076965 3.333510 22 H 2.583445 3.839740 4.535227 4.180011 4.408015 23 H 2.498560 4.305500 4.916293 3.208550 3.292322 11 12 13 14 15 11 C 0.000000 12 H 1.092934 0.000000 13 C 2.329473 3.348495 0.000000 14 C 1.488724 2.249820 2.278486 0.000000 15 O 2.503344 2.931052 3.405474 1.220322 0.000000 16 O 3.537762 4.534962 1.220265 3.405805 4.436835 17 O 2.359524 3.343192 1.407717 1.408871 2.233946 18 C 3.104963 3.355246 3.906294 4.329423 5.317327 19 H 4.197105 4.423125 4.853570 5.351104 6.292394 20 H 3.297814 3.376215 4.075325 4.680327 5.735550 21 C 2.709654 2.644382 4.305578 3.884200 4.617148 22 H 3.775740 3.633717 5.346753 4.834034 5.428905 23 H 2.671409 2.178828 4.596521 4.000806 4.689676 16 17 18 19 20 16 O 0.000000 17 O 2.233157 0.000000 18 C 4.634210 4.687841 0.000000 19 H 5.448964 5.656129 1.126261 0.000000 20 H 4.750877 5.016410 1.122262 1.800098 0.000000 21 C 5.293952 4.665747 1.522268 2.170041 2.180866 22 H 6.294547 5.649060 2.169760 2.260599 2.888272 23 H 5.652951 4.937535 2.174193 2.914527 2.288085 21 22 23 21 C 0.000000 22 H 1.125808 0.000000 23 H 1.122216 1.804944 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 1.318726 1.354816 0.285212 2 6 0 1.289593 -1.360853 0.308610 3 6 0 0.840314 -0.689026 1.442439 4 6 0 0.848119 0.708211 1.428938 5 1 0 1.182632 2.442970 0.171737 6 1 0 1.132467 -2.447804 0.214200 7 1 0 0.341832 -1.233881 2.258497 8 1 0 0.350747 1.274967 2.230588 9 6 0 -0.266880 0.698530 -1.023397 10 1 0 0.154457 1.339480 -1.802897 11 6 0 -0.279487 -0.710160 -1.019304 12 1 0 0.137362 -1.360931 -1.792116 13 6 0 -1.457154 1.145035 -0.246130 14 6 0 -1.475075 -1.133371 -0.239714 15 8 0 -1.970014 -2.207581 0.060778 16 8 0 -1.933347 2.229087 0.049029 17 8 0 -2.154819 0.013257 0.216478 18 6 0 2.418966 0.739256 -0.511034 19 1 0 3.392455 1.082323 -0.060381 20 1 0 2.400096 1.134185 -1.561342 21 6 0 2.382998 -0.782554 -0.521152 22 1 0 3.357227 -1.177267 -0.118010 23 1 0 2.295438 -1.151448 -1.577380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592469 0.8585369 0.6510519 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 468.7300945337 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003269 -0.001022 -0.003472 Ang= 0.56 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) = -0.514235343480E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002059466 -0.001373806 0.000594239 2 6 0.000139147 -0.001424928 -0.000894786 3 6 -0.000685884 0.002022531 -0.000709373 4 6 0.001288979 -0.000169148 0.000276684 5 1 -0.000134447 -0.000298437 0.000028857 6 1 -0.000192605 -0.000151901 0.000209532 7 1 -0.000015435 0.000014583 0.000061309 8 1 0.000076382 0.000027200 0.000045516 9 6 0.000720783 0.001701372 -0.000971740 10 1 -0.000118368 -0.000503173 0.000201488 11 6 -0.000178690 -0.000224983 0.001197922 12 1 -0.000059920 -0.000316883 -0.000518625 13 6 0.000808170 -0.000016578 0.000347391 14 6 0.000184487 -0.000053701 -0.000437465 15 8 -0.000291586 -0.000400630 0.000354618 16 8 -0.000071439 0.000790567 -0.000524518 17 8 -0.000741291 -0.000372207 0.000053555 18 6 -0.000607367 0.001153245 -0.000509598 19 1 0.000016563 -0.000034518 0.000047569 20 1 -0.000077815 -0.000474955 -0.000010242 21 6 0.000889872 0.000506533 0.000379669 22 1 0.000428115 -0.000080027 -0.000024196 23 1 0.000681817 -0.000320156 0.000802194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059466 RMS 0.000667056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660283 RMS 0.000418216 Search for a saddle point. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.27376 0.00143 0.00672 0.00895 0.00997 Eigenvalues --- 0.01320 0.01576 0.01695 0.01882 0.02166 Eigenvalues --- 0.02326 0.02794 0.02951 0.03070 0.03413 Eigenvalues --- 0.04088 0.04471 0.04694 0.05018 0.05460 Eigenvalues --- 0.06275 0.06755 0.07717 0.08442 0.09291 Eigenvalues --- 0.09595 0.09925 0.10664 0.11325 0.11335 Eigenvalues --- 0.12198 0.15016 0.15469 0.16400 0.16913 Eigenvalues --- 0.19301 0.19476 0.21663 0.23836 0.25948 Eigenvalues --- 0.28259 0.30699 0.32222 0.33446 0.34951 Eigenvalues --- 0.35354 0.35927 0.36358 0.37382 0.39452 Eigenvalues --- 0.40647 0.40754 0.41079 0.42992 0.45651 Eigenvalues --- 0.48075 0.49209 0.51315 0.58984 0.68931 Eigenvalues --- 0.95630 0.97474 1.21761 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R4 1 0.27486 -0.25214 -0.23916 0.22754 -0.21678 A16 R13 R16 A20 D36 1 0.21571 0.21464 0.19709 0.19623 -0.19504 RFO step: Lambda0=8.157024069D-06 Lambda=-1.65845139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01651968 RMS(Int)= 0.00027636 Iteration 2 RMS(Cart)= 0.00071164 RMS(Int)= 0.00009448 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63729 -0.00166 0.00000 -0.00669 -0.00666 2.63062 R2 2.08340 -0.00027 0.00000 -0.00024 -0.00024 2.08316 R3 2.81782 0.00017 0.00000 -0.00140 -0.00141 2.81640 R4 2.63125 0.00132 0.00000 0.00253 0.00254 2.63380 R5 2.08304 0.00025 0.00000 -0.00010 -0.00010 2.08295 R6 2.81466 0.00102 0.00000 0.00181 0.00179 2.81645 R7 2.64056 -0.00126 0.00000 -0.00076 -0.00072 2.63984 R8 2.07982 0.00003 0.00000 0.00004 0.00004 2.07985 R9 2.07976 -0.00005 0.00000 0.00017 0.00017 2.07993 R10 2.06661 -0.00088 0.00000 -0.00173 -0.00183 2.06478 R11 2.66216 0.00112 0.00000 -0.00167 -0.00189 2.66027 R12 2.81579 -0.00013 0.00000 -0.00072 -0.00074 2.81506 R13 4.28572 -0.00050 0.00000 -0.03149 -0.03148 4.25424 R14 2.06535 0.00053 0.00000 -0.00130 -0.00141 2.06393 R15 2.81328 0.00028 0.00000 0.00062 0.00061 2.81389 R16 4.11739 0.00040 0.00000 0.07112 0.07114 4.18853 R17 2.30597 0.00093 0.00000 0.00075 0.00075 2.30672 R18 2.66020 0.00101 0.00000 0.00296 0.00299 2.66319 R19 2.30607 0.00057 0.00000 0.00076 0.00076 2.30683 R20 2.66238 0.00045 0.00000 0.00028 0.00031 2.66269 R21 2.12832 0.00001 0.00000 -0.00044 -0.00044 2.12788 R22 2.12077 0.00030 0.00000 0.00109 0.00113 2.12190 R23 2.87667 0.00011 0.00000 0.00244 0.00258 2.87925 R24 2.12747 0.00006 0.00000 0.00034 0.00034 2.12780 R25 2.12068 0.00016 0.00000 0.00138 0.00145 2.12214 A1 2.09442 -0.00038 0.00000 -0.00091 -0.00088 2.09354 A2 2.08882 0.00059 0.00000 0.00419 0.00410 2.09293 A3 2.03038 -0.00028 0.00000 -0.00286 -0.00280 2.02758 A4 2.09385 0.00002 0.00000 -0.00064 -0.00061 2.09324 A5 2.09806 -0.00035 0.00000 -0.00458 -0.00469 2.09337 A6 2.02616 0.00025 0.00000 0.00312 0.00318 2.02933 A7 2.06326 0.00002 0.00000 0.00064 0.00063 2.06389 A8 2.10721 -0.00001 0.00000 -0.00078 -0.00078 2.10644 A9 2.09985 -0.00002 0.00000 0.00062 0.00062 2.10048 A10 2.06359 0.00013 0.00000 -0.00034 -0.00035 2.06324 A11 2.10685 -0.00009 0.00000 0.00031 0.00030 2.10714 A12 2.10061 -0.00006 0.00000 -0.00120 -0.00120 2.09942 A13 2.20382 -0.00013 0.00000 -0.00167 -0.00190 2.20192 A14 2.09896 0.00005 0.00000 0.00253 0.00270 2.10166 A15 1.86605 0.00010 0.00000 0.00074 0.00079 1.86684 A16 1.82608 -0.00084 0.00000 -0.01350 -0.01357 1.81251 A17 2.20178 -0.00010 0.00000 -0.00065 -0.00091 2.20087 A18 1.86813 -0.00007 0.00000 0.00055 0.00059 1.86872 A19 2.10286 0.00005 0.00000 0.00274 0.00293 2.10580 A20 1.82434 0.00026 0.00000 0.00907 0.00893 1.83327 A21 2.35196 -0.00018 0.00000 -0.00043 -0.00040 2.35156 A22 1.90328 -0.00008 0.00000 -0.00048 -0.00053 1.90276 A23 2.02790 0.00026 0.00000 0.00090 0.00092 2.02882 A24 2.35309 -0.00015 0.00000 -0.00151 -0.00150 2.35159 A25 1.90252 -0.00001 0.00000 -0.00024 -0.00028 1.90224 A26 2.02751 0.00016 0.00000 0.00182 0.00183 2.02934 A27 1.88474 0.00005 0.00000 -0.00055 -0.00055 1.88418 A28 1.87377 0.00009 0.00000 0.00462 0.00472 1.87849 A29 1.91992 0.00066 0.00000 0.00356 0.00349 1.92341 A30 1.98101 -0.00015 0.00000 0.00156 0.00140 1.98241 A31 1.85649 -0.00006 0.00000 -0.00114 -0.00125 1.85524 A32 1.90456 0.00000 0.00000 0.00074 0.00064 1.90520 A33 1.92323 -0.00053 0.00000 -0.00915 -0.00886 1.91437 A34 1.71953 0.00052 0.00000 0.02135 0.02152 1.74105 A35 1.98427 -0.00050 0.00000 -0.00270 -0.00287 1.98139 A36 1.87511 0.00031 0.00000 0.00535 0.00545 1.88056 A37 1.91710 -0.00009 0.00000 0.00062 0.00056 1.91766 A38 1.90463 0.00011 0.00000 0.00226 0.00217 1.90681 A39 1.91423 0.00046 0.00000 0.00447 0.00479 1.91902 A40 1.86429 -0.00028 0.00000 -0.01059 -0.01068 1.85361 A41 1.77383 -0.00093 0.00000 -0.02295 -0.02275 1.75109 D1 2.96192 -0.00025 0.00000 -0.00331 -0.00325 2.95867 D2 -0.01351 -0.00007 0.00000 0.00513 0.00515 -0.00837 D3 -0.58588 -0.00049 0.00000 -0.00280 -0.00272 -0.58860 D4 2.72187 -0.00032 0.00000 0.00564 0.00567 2.72754 D5 -1.51885 0.00042 0.00000 -0.02744 -0.02741 -1.54626 D6 2.75124 0.00010 0.00000 -0.03048 -0.03038 2.72087 D7 0.58740 0.00039 0.00000 -0.02234 -0.02244 0.56495 D8 1.23100 0.00015 0.00000 -0.02658 -0.02655 1.20445 D9 -0.78210 -0.00017 0.00000 -0.02963 -0.02951 -0.81161 D10 -2.94594 0.00012 0.00000 -0.02149 -0.02158 -2.96752 D11 -2.95290 0.00003 0.00000 -0.00275 -0.00281 -2.95571 D12 0.01759 -0.00004 0.00000 0.00046 0.00045 0.01804 D13 0.58321 0.00021 0.00000 0.00263 0.00256 0.58577 D14 -2.72949 0.00013 0.00000 0.00585 0.00582 -2.72367 D15 -0.53121 -0.00006 0.00000 -0.02698 -0.02688 -0.55809 D16 1.57810 -0.00002 0.00000 -0.02210 -0.02213 1.55597 D17 -2.68346 -0.00023 0.00000 -0.03136 -0.03150 -2.71496 D18 2.99020 0.00015 0.00000 -0.02106 -0.02096 2.96924 D19 -1.18367 0.00019 0.00000 -0.01618 -0.01621 -1.19989 D20 0.83795 -0.00002 0.00000 -0.02544 -0.02558 0.81237 D21 -0.01141 0.00002 0.00000 0.01197 0.01197 0.00057 D22 2.96464 -0.00016 0.00000 0.00371 0.00376 2.96841 D23 -2.98265 0.00009 0.00000 0.00891 0.00887 -2.97378 D24 -0.00659 -0.00009 0.00000 0.00065 0.00066 -0.00594 D25 -1.26971 -0.00023 0.00000 0.01617 0.01624 -1.25347 D26 2.43432 -0.00031 0.00000 0.01221 0.01227 2.44659 D27 0.00864 -0.00021 0.00000 0.00475 0.00477 0.01341 D28 -2.64015 0.00002 0.00000 -0.00156 -0.00160 -2.64175 D29 2.64796 -0.00013 0.00000 0.00889 0.00896 2.65692 D30 -0.00083 0.00009 0.00000 0.00258 0.00258 0.00176 D31 -0.44822 -0.00003 0.00000 -0.00059 -0.00065 -0.44886 D32 2.68252 -0.00004 0.00000 -0.00108 -0.00115 2.68137 D33 -3.12375 -0.00004 0.00000 -0.00302 -0.00300 -3.12675 D34 0.00699 -0.00004 0.00000 -0.00351 -0.00350 0.00349 D35 -0.33322 0.00106 0.00000 -0.03049 -0.03059 -0.36381 D36 1.24159 0.00029 0.00000 0.02553 0.02552 1.26711 D37 -2.45260 0.00000 0.00000 0.03190 0.03189 -2.42071 D38 3.12264 0.00000 0.00000 0.00626 0.00623 3.12887 D39 -0.00558 -0.00011 0.00000 -0.00086 -0.00087 -0.00646 D40 0.44030 0.00026 0.00000 0.00148 0.00153 0.44183 D41 -2.68792 0.00014 0.00000 -0.00564 -0.00558 -2.69350 D42 0.37553 0.00066 0.00000 -0.03452 -0.03435 0.34118 D43 -0.01049 -0.00003 0.00000 0.00297 0.00295 -0.00754 D44 3.12252 -0.00004 0.00000 0.00258 0.00254 3.12506 D45 0.00997 0.00009 0.00000 -0.00136 -0.00134 0.00863 D46 -3.12106 0.00000 0.00000 -0.00696 -0.00694 -3.12800 D47 -0.60981 0.00083 0.00000 0.03048 0.03069 -0.57912 D48 -2.63381 0.00043 0.00000 0.02387 0.02404 -2.60977 D49 1.58722 0.00074 0.00000 0.02849 0.02864 1.61586 D50 -0.03966 0.00022 0.00000 0.03593 0.03593 -0.00374 D51 -2.13234 0.00007 0.00000 0.02930 0.02933 -2.10300 D52 2.11416 0.00009 0.00000 0.03821 0.03823 2.15239 D53 2.04913 0.00024 0.00000 0.04332 0.04328 2.09242 D54 -0.04354 0.00009 0.00000 0.03669 0.03669 -0.00685 D55 -2.08023 0.00011 0.00000 0.04560 0.04559 -2.03464 D56 -2.20171 -0.00014 0.00000 0.03716 0.03713 -2.16458 D57 1.98880 -0.00028 0.00000 0.03053 0.03054 2.01934 D58 -0.04789 -0.00027 0.00000 0.03944 0.03944 -0.00845 D59 0.56531 0.00019 0.00000 0.03135 0.03114 0.59645 D60 -1.62751 0.00057 0.00000 0.03121 0.03104 -1.59646 D61 2.59376 0.00036 0.00000 0.03215 0.03198 2.62574 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.094556 0.001800 NO RMS Displacement 0.016450 0.001200 NO Predicted change in Energy=-8.232382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814657 6.345082 -1.615670 2 6 0 -4.372435 4.044212 -0.287085 3 6 0 -5.374230 5.007959 -0.387698 4 6 0 -5.086604 6.191870 -1.071132 5 1 0 -3.607516 7.181250 -2.303507 6 1 0 -4.614645 3.036061 0.086969 7 1 0 -6.406292 4.779541 -0.081072 8 1 0 -5.891342 6.902726 -1.313037 9 6 0 -3.981603 4.776328 -3.088600 10 1 0 -3.011382 5.078913 -3.489802 11 6 0 -4.259415 3.580059 -2.400462 12 1 0 -3.540608 2.793176 -2.161715 13 6 0 -5.240954 5.188788 -3.769050 14 6 0 -5.688792 3.250429 -2.656371 15 8 0 -6.434042 2.342591 -2.323812 16 8 0 -5.561405 6.116957 -4.494190 17 8 0 -6.248890 4.247234 -3.479811 18 6 0 -2.633831 5.755271 -0.923574 19 1 0 -2.251037 6.519756 -0.190795 20 1 0 -1.802600 5.578393 -1.657461 21 6 0 -2.945912 4.462428 -0.180189 22 1 0 -2.708241 4.595712 0.912327 23 1 0 -2.277829 3.638100 -0.547944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714822 0.000000 3 C 2.393341 1.393745 0.000000 4 C 1.392065 2.395246 1.396945 0.000000 5 H 1.102362 3.806844 3.393346 2.164561 0.000000 6 H 3.806387 1.102248 2.165792 3.394565 4.889915 7 H 3.394478 2.172492 1.100612 2.171743 4.305876 8 H 2.171445 3.395697 2.171128 1.100653 2.504889 9 C 2.158329 2.921854 3.047611 2.700920 2.557334 10 H 2.400168 3.630491 3.900145 3.375676 2.486461 11 C 2.908446 2.166697 2.707938 3.045147 3.661003 12 H 3.604068 2.402346 3.378546 3.889808 4.390874 13 C 2.829908 3.766757 3.388805 2.882492 2.964091 14 C 3.764614 2.824253 2.886994 3.395245 4.461790 15 O 4.835553 3.360654 3.460624 4.266350 5.603773 16 O 3.374766 4.838352 4.257720 3.456642 3.122418 17 O 3.715034 3.708882 3.302256 3.306698 4.119344 18 C 1.490377 2.521028 2.890575 2.495694 2.210360 19 H 2.122661 3.261582 3.475433 2.987130 2.596375 20 H 2.153586 3.291761 3.833306 3.391876 2.498849 21 C 2.521847 1.490402 2.497477 2.892631 3.512576 22 H 3.267296 2.124214 2.994580 3.484027 4.223185 23 H 3.290841 2.149499 3.389674 3.832060 4.171808 6 7 8 9 10 6 H 0.000000 7 H 2.505585 0.000000 8 H 4.305934 2.508152 0.000000 9 C 3.676072 3.863205 3.364713 0.000000 10 H 4.420066 4.820215 4.044598 1.092634 0.000000 11 C 2.570882 3.380445 3.858211 1.407755 2.234012 12 H 2.503823 4.060403 4.809845 2.233044 2.696014 13 C 4.460423 3.889303 3.064733 1.489664 2.249676 14 C 2.953922 3.079798 3.896774 2.330168 3.347609 15 O 3.098866 3.312005 4.702235 3.538705 4.534489 16 O 5.601364 4.688083 3.293331 2.503746 2.930691 17 O 4.106046 3.443771 3.445924 2.360843 3.342641 18 C 3.512680 3.986642 3.475588 2.731694 2.680583 19 H 4.218996 4.506277 3.828565 3.798904 3.679347 20 H 4.173018 4.931241 4.311647 2.727548 2.251245 21 C 2.211462 3.476293 3.989230 3.103231 3.367176 22 H 2.597711 3.833564 4.517376 4.202558 4.438932 23 H 2.495250 4.308719 4.929566 3.263946 3.356869 11 12 13 14 15 11 C 0.000000 12 H 1.092186 0.000000 13 C 2.329047 3.348681 0.000000 14 C 1.489048 2.251324 2.279441 0.000000 15 O 2.503239 2.932791 3.407787 1.220722 0.000000 16 O 3.537616 4.535591 1.220661 3.407461 4.440481 17 O 2.359688 3.344616 1.409297 1.409037 2.235683 18 C 3.091159 3.336052 3.900605 4.313884 5.296097 19 H 4.190230 4.408505 4.849225 5.346562 6.284584 20 H 3.252895 3.321502 4.053748 4.638935 5.688997 21 C 2.726441 2.658292 4.321428 3.888934 4.610410 22 H 3.796349 3.659468 5.355527 4.840359 5.425011 23 H 2.713277 2.216475 4.643303 4.028699 4.701718 16 17 18 19 20 16 O 0.000000 17 O 2.235501 0.000000 18 C 4.631501 4.677304 0.000000 19 H 5.444262 5.653743 1.126026 0.000000 20 H 4.739799 4.986225 1.122863 1.799547 0.000000 21 C 5.309319 4.673701 1.523633 2.171534 2.175976 22 H 6.299616 5.652302 2.172705 2.264478 2.896490 23 H 5.700830 4.973551 2.179506 2.903828 2.285084 21 22 23 21 C 0.000000 22 H 1.125986 0.000000 23 H 1.122986 1.798518 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 1.299185 1.361532 0.288142 2 6 0 1.303120 -1.353219 0.307341 3 6 0 0.839678 -0.685657 1.439642 4 6 0 0.838188 0.711250 1.429396 5 1 0 1.152462 2.448404 0.176858 6 1 0 1.155891 -2.441386 0.211602 7 1 0 0.340827 -1.236343 2.251577 8 1 0 0.333033 1.271710 2.230731 9 6 0 -0.280332 0.706883 -1.029031 10 1 0 0.129881 1.354113 -1.807921 11 6 0 -0.272374 -0.700849 -1.029374 12 1 0 0.155679 -1.341773 -1.803232 13 6 0 -1.471178 1.134555 -0.242849 14 6 0 -1.458492 -1.144847 -0.246270 15 8 0 -1.931756 -2.228700 0.056133 16 8 0 -1.958795 2.211697 0.060483 17 8 0 -2.152751 -0.009829 0.217544 18 6 0 2.401998 0.761466 -0.514946 19 1 0 3.375609 1.133855 -0.089104 20 1 0 2.358018 1.133952 -1.573313 21 6 0 2.402794 -0.762144 -0.506690 22 1 0 3.379118 -1.130614 -0.083765 23 1 0 2.350374 -1.151073 -1.558871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577631 0.8599376 0.6518413 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 468.7454452270 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001185 0.000352 -0.005421 Ang= -0.64 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) = -0.514754882641E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329161 0.000742211 -0.000178533 2 6 -0.000525143 0.001312638 0.000345018 3 6 0.000543776 -0.001024064 0.000548645 4 6 -0.001132989 -0.000118187 0.000092953 5 1 0.000009712 0.000034716 -0.000154464 6 1 0.000011029 -0.000121432 -0.000296362 7 1 -0.000034368 -0.000025225 -0.000071285 8 1 -0.000007765 0.000162910 0.000157533 9 6 -0.000244647 0.000318490 -0.000164471 10 1 0.000319877 0.000203337 0.000168434 11 6 -0.000461841 -0.000627875 0.000288791 12 1 0.000138151 -0.000475437 0.000043355 13 6 -0.000223933 -0.000062817 -0.000304941 14 6 0.000015117 -0.000029465 0.000232879 15 8 0.000119317 0.000225914 -0.000290006 16 8 -0.000005237 -0.000279369 0.000220623 17 8 0.000187135 0.000201353 -0.000067989 18 6 0.000701294 -0.001076500 0.000117100 19 1 -0.000359785 0.000021110 0.000067334 20 1 -0.000332126 0.000249640 -0.000205951 21 6 0.000262790 -0.000231459 -0.000478087 22 1 -0.000430877 0.000344493 -0.000056084 23 1 0.000121347 0.000255018 -0.000014495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329161 RMS 0.000420742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202549 RMS 0.000241709 Search for a saddle point. Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.27303 -0.00082 0.00719 0.00879 0.00957 Eigenvalues --- 0.01322 0.01541 0.01767 0.01967 0.02180 Eigenvalues --- 0.02400 0.02835 0.02927 0.03033 0.03427 Eigenvalues --- 0.04089 0.04375 0.04704 0.05082 0.05451 Eigenvalues --- 0.06232 0.06737 0.07693 0.08443 0.09295 Eigenvalues --- 0.09602 0.09927 0.10677 0.11316 0.11337 Eigenvalues --- 0.12207 0.14996 0.15471 0.16389 0.16913 Eigenvalues --- 0.19289 0.19473 0.21608 0.23843 0.25980 Eigenvalues --- 0.28235 0.30682 0.32212 0.33401 0.34950 Eigenvalues --- 0.35337 0.35922 0.36357 0.37370 0.39422 Eigenvalues --- 0.40641 0.40752 0.41053 0.42987 0.45638 Eigenvalues --- 0.48028 0.49194 0.51441 0.59009 0.68928 Eigenvalues --- 0.95630 0.97482 1.21204 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R4 1 0.27316 -0.24987 -0.23755 0.23186 -0.21717 R13 A16 R16 A20 D36 1 0.21637 0.21362 0.20187 0.19717 -0.19415 RFO step: Lambda0=9.286770482D-07 Lambda=-8.86949598D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06675902 RMS(Int)= 0.00321710 Iteration 2 RMS(Cart)= 0.00414569 RMS(Int)= 0.00080254 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00080247 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00080247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 0.00120 0.00000 0.01294 0.01318 2.64380 R2 2.08316 0.00012 0.00000 -0.00048 -0.00048 2.08268 R3 2.81640 -0.00006 0.00000 0.00685 0.00664 2.82305 R4 2.63380 -0.00088 0.00000 -0.00989 -0.00966 2.62414 R5 2.08295 0.00001 0.00000 0.00072 0.00072 2.08367 R6 2.81645 -0.00007 0.00000 -0.00374 -0.00392 2.81253 R7 2.63984 0.00033 0.00000 0.00258 0.00307 2.64292 R8 2.07985 0.00002 0.00000 -0.00001 -0.00001 2.07985 R9 2.07993 0.00008 0.00000 0.00000 0.00000 2.07993 R10 2.06478 0.00039 0.00000 0.00617 0.00542 2.07020 R11 2.66027 0.00060 0.00000 0.00374 0.00237 2.66264 R12 2.81506 0.00003 0.00000 -0.00059 -0.00072 2.81433 R13 4.25424 -0.00003 0.00000 -0.18917 -0.18913 4.06510 R14 2.06393 0.00024 0.00000 0.00436 0.00396 2.06789 R15 2.81389 -0.00011 0.00000 -0.00183 -0.00193 2.81197 R16 4.18853 0.00020 0.00000 0.15452 0.15465 4.34318 R17 2.30672 -0.00034 0.00000 -0.00170 -0.00170 2.30501 R18 2.66319 -0.00032 0.00000 -0.00823 -0.00793 2.65526 R19 2.30683 -0.00032 0.00000 -0.00190 -0.00190 2.30493 R20 2.66269 0.00001 0.00000 0.00107 0.00140 2.66410 R21 2.12788 -0.00006 0.00000 -0.00239 -0.00239 2.12549 R22 2.12190 -0.00022 0.00000 0.00225 0.00266 2.12456 R23 2.87925 -0.00040 0.00000 -0.00738 -0.00688 2.87237 R24 2.12780 -0.00010 0.00000 0.00056 0.00056 2.12836 R25 2.12214 0.00009 0.00000 -0.00292 -0.00266 2.11948 A1 2.09354 0.00013 0.00000 0.00196 0.00240 2.09593 A2 2.09293 -0.00029 0.00000 0.01194 0.01035 2.10328 A3 2.02758 0.00017 0.00000 -0.00502 -0.00421 2.02336 A4 2.09324 -0.00019 0.00000 0.00079 0.00121 2.09446 A5 2.09337 0.00030 0.00000 -0.00916 -0.01051 2.08286 A6 2.02933 -0.00009 0.00000 0.00278 0.00360 2.03293 A7 2.06389 0.00001 0.00000 -0.00316 -0.00352 2.06037 A8 2.10644 0.00002 0.00000 0.00574 0.00590 2.11233 A9 2.10048 -0.00002 0.00000 -0.00261 -0.00233 2.09815 A10 2.06324 -0.00017 0.00000 0.00112 0.00079 2.06403 A11 2.10714 0.00008 0.00000 -0.00125 -0.00114 2.10601 A12 2.09942 0.00011 0.00000 0.00222 0.00244 2.10186 A13 2.20192 0.00000 0.00000 0.00177 -0.00031 2.20161 A14 2.10166 0.00003 0.00000 -0.00755 -0.00594 2.09572 A15 1.86684 -0.00005 0.00000 -0.00018 0.00023 1.86707 A16 1.81251 0.00044 0.00000 -0.01358 -0.01581 1.79670 A17 2.20087 -0.00003 0.00000 0.00405 0.00221 2.20308 A18 1.86872 -0.00017 0.00000 -0.00273 -0.00248 1.86625 A19 2.10580 0.00020 0.00000 0.00374 0.00532 2.11112 A20 1.83327 -0.00019 0.00000 0.04031 0.03866 1.87193 A21 2.35156 0.00010 0.00000 0.00186 0.00208 2.35364 A22 1.90276 0.00002 0.00000 0.00130 0.00087 1.90362 A23 2.02882 -0.00012 0.00000 -0.00317 -0.00296 2.02586 A24 2.35159 0.00015 0.00000 0.00360 0.00378 2.35537 A25 1.90224 0.00006 0.00000 0.00083 0.00043 1.90267 A26 2.02934 -0.00021 0.00000 -0.00448 -0.00430 2.02504 A27 1.88418 0.00014 0.00000 0.00067 0.00066 1.88485 A28 1.87849 -0.00027 0.00000 -0.00638 -0.00535 1.87314 A29 1.92341 -0.00016 0.00000 -0.02698 -0.02670 1.89671 A30 1.98241 0.00013 0.00000 0.00136 -0.00143 1.98098 A31 1.85524 0.00012 0.00000 0.02152 0.02046 1.87570 A32 1.90520 -0.00002 0.00000 -0.00492 -0.00470 1.90050 A33 1.91437 0.00019 0.00000 0.01655 0.01870 1.93307 A34 1.74105 0.00031 0.00000 0.07305 0.07379 1.81484 A35 1.98139 0.00008 0.00000 0.00101 -0.00177 1.97962 A36 1.88056 -0.00023 0.00000 -0.03402 -0.03324 1.84733 A37 1.91766 0.00026 0.00000 0.01340 0.01343 1.93109 A38 1.90681 -0.00009 0.00000 -0.00707 -0.00725 1.89955 A39 1.91902 -0.00013 0.00000 0.00275 0.00491 1.92393 A40 1.85361 0.00010 0.00000 0.02474 0.02423 1.87785 A41 1.75109 0.00082 0.00000 -0.07599 -0.07608 1.67501 D1 2.95867 0.00006 0.00000 -0.00192 -0.00113 2.95754 D2 -0.00837 -0.00007 0.00000 -0.01563 -0.01545 -0.02381 D3 -0.58860 0.00014 0.00000 0.02180 0.02277 -0.56583 D4 2.72754 0.00001 0.00000 0.00809 0.00845 2.73600 D5 -1.54626 -0.00002 0.00000 -0.10373 -0.10339 -1.64965 D6 2.72087 0.00008 0.00000 -0.11152 -0.11078 2.61009 D7 0.56495 -0.00015 0.00000 -0.11354 -0.11390 0.45106 D8 1.20445 0.00005 0.00000 -0.07949 -0.07913 1.12533 D9 -0.81161 0.00015 0.00000 -0.08728 -0.08651 -0.89812 D10 -2.96752 -0.00008 0.00000 -0.08930 -0.08963 -3.05716 D11 -2.95571 0.00000 0.00000 0.00120 0.00045 -2.95526 D12 0.01804 0.00003 0.00000 0.00071 0.00051 0.01855 D13 0.58577 -0.00004 0.00000 0.01644 0.01544 0.60121 D14 -2.72367 -0.00001 0.00000 0.01595 0.01550 -2.70817 D15 -0.55809 -0.00010 0.00000 -0.10958 -0.10919 -0.66727 D16 1.55597 -0.00032 0.00000 -0.14175 -0.14183 1.41414 D17 -2.71496 -0.00019 0.00000 -0.12413 -0.12473 -2.83969 D18 2.96924 -0.00011 0.00000 -0.09457 -0.09433 2.87492 D19 -1.19989 -0.00033 0.00000 -0.12673 -0.12697 -1.32686 D20 0.81237 -0.00020 0.00000 -0.10912 -0.10987 0.70250 D21 0.00057 0.00006 0.00000 0.02689 0.02680 0.02737 D22 2.96841 0.00018 0.00000 0.04018 0.04071 3.00912 D23 -2.97378 0.00002 0.00000 0.02654 0.02592 -2.94786 D24 -0.00594 0.00014 0.00000 0.03983 0.03983 0.03389 D25 -1.25347 0.00019 0.00000 0.06758 0.06865 -1.18481 D26 2.44659 0.00024 0.00000 0.08153 0.08233 2.52893 D27 0.01341 0.00003 0.00000 0.04018 0.04020 0.05361 D28 -2.64175 -0.00003 0.00000 0.02885 0.02821 -2.61355 D29 2.65692 0.00001 0.00000 0.02566 0.02633 2.68325 D30 0.00176 -0.00005 0.00000 0.01433 0.01433 0.01609 D31 -0.44886 -0.00003 0.00000 -0.01616 -0.01655 -0.46542 D32 2.68137 0.00001 0.00000 -0.01685 -0.01737 2.66400 D33 -3.12675 0.00000 0.00000 -0.00567 -0.00546 -3.13221 D34 0.00349 0.00004 0.00000 -0.00636 -0.00629 -0.00280 D35 -0.36381 -0.00042 0.00000 -0.10622 -0.10795 -0.47176 D36 1.26711 -0.00041 0.00000 0.04451 0.04365 1.31076 D37 -2.42071 -0.00045 0.00000 0.05567 0.05511 -2.36560 D38 3.12887 -0.00010 0.00000 -0.02872 -0.02889 3.09997 D39 -0.00646 0.00004 0.00000 -0.01786 -0.01793 -0.02438 D40 0.44183 -0.00008 0.00000 -0.03955 -0.03924 0.40258 D41 -2.69350 0.00006 0.00000 -0.02869 -0.02828 -2.72177 D42 0.34118 -0.00022 0.00000 -0.11251 -0.11148 0.22970 D43 -0.00754 -0.00002 0.00000 -0.00487 -0.00500 -0.01253 D44 3.12506 0.00002 0.00000 -0.00538 -0.00561 3.11945 D45 0.00863 -0.00002 0.00000 0.01383 0.01398 0.02261 D46 -3.12800 0.00009 0.00000 0.02241 0.02259 -3.10541 D47 -0.57912 -0.00055 0.00000 0.05997 0.06088 -0.51824 D48 -2.60977 -0.00021 0.00000 0.06926 0.06973 -2.54004 D49 1.61586 -0.00035 0.00000 0.05443 0.05327 1.66913 D50 -0.00374 -0.00008 0.00000 0.14444 0.14435 0.14061 D51 -2.10300 0.00021 0.00000 0.19213 0.19237 -1.91063 D52 2.15239 0.00022 0.00000 0.16481 0.16450 2.31689 D53 2.09242 -0.00036 0.00000 0.13374 0.13335 2.22577 D54 -0.00685 -0.00006 0.00000 0.18143 0.18137 0.17453 D55 -2.03464 -0.00006 0.00000 0.15411 0.15350 -1.88114 D56 -2.16458 -0.00012 0.00000 0.16611 0.16612 -1.99846 D57 2.01934 0.00017 0.00000 0.21380 0.21414 2.23348 D58 -0.00845 0.00017 0.00000 0.18648 0.18627 0.17782 D59 0.59645 -0.00006 0.00000 0.07186 0.07036 0.66681 D60 -1.59646 -0.00025 0.00000 0.05917 0.05943 -1.53704 D61 2.62574 -0.00014 0.00000 0.05210 0.05140 2.67714 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.282137 0.001800 NO RMS Displacement 0.067374 0.001200 NO Predicted change in Energy=-4.304048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787679 6.366662 -1.591088 2 6 0 -4.380682 4.049331 -0.308428 3 6 0 -5.374364 5.015130 -0.398632 4 6 0 -5.066574 6.217152 -1.043930 5 1 0 -3.565868 7.220118 -2.252191 6 1 0 -4.631036 3.030732 0.031530 7 1 0 -6.414069 4.787252 -0.118588 8 1 0 -5.854650 6.957864 -1.248186 9 6 0 -4.008590 4.799035 -3.088932 10 1 0 -3.050485 5.130279 -3.504190 11 6 0 -4.246050 3.586514 -2.411654 12 1 0 -3.498313 2.826906 -2.163996 13 6 0 -5.283583 5.180665 -3.757295 14 6 0 -5.660070 3.209450 -2.681095 15 8 0 -6.371043 2.263522 -2.385373 16 8 0 -5.639539 6.107330 -4.466099 17 8 0 -6.256626 4.205427 -3.480863 18 6 0 -2.607293 5.712975 -0.949922 19 1 0 -2.136673 6.470108 -0.264095 20 1 0 -1.854665 5.466647 -1.747954 21 6 0 -2.963667 4.474031 -0.144691 22 1 0 -2.835896 4.703037 0.950634 23 1 0 -2.266847 3.632668 -0.398644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714202 0.000000 3 C 2.401283 1.388635 0.000000 4 C 1.399038 2.389740 1.398571 0.000000 5 H 1.102109 3.807365 3.401223 2.172086 0.000000 6 H 3.804283 1.102630 2.162269 3.391102 4.888857 7 H 3.400105 2.171458 1.100609 2.171776 4.310841 8 H 2.177032 3.393418 2.174082 1.100653 2.513031 9 C 2.179402 2.903741 3.024856 2.704149 2.599574 10 H 2.394172 3.626398 3.880485 3.361367 2.490091 11 C 2.934732 2.157751 2.714092 3.076392 3.700156 12 H 3.597475 2.390822 3.380000 3.899712 4.394617 13 C 2.887347 3.740298 3.363965 2.912687 3.061904 14 C 3.829092 2.823434 2.924336 3.475459 4.544788 15 O 4.913290 3.385905 3.537210 4.374048 5.696894 16 O 3.429625 4.806902 4.219894 3.471540 3.231068 17 O 3.786540 3.688885 3.306683 3.376670 4.223527 18 C 1.493892 2.514784 2.906475 2.512190 2.210486 19 H 2.120715 3.301167 3.552141 3.042442 2.560788 20 H 2.138031 3.234467 3.796422 3.372724 2.501426 21 C 2.520538 1.488325 2.483694 2.875642 3.513573 22 H 3.183377 2.097363 2.891668 3.353618 4.138435 23 H 3.348071 2.156397 3.401157 3.864509 4.241803 6 7 8 9 10 6 H 0.000000 7 H 2.507409 0.000000 8 H 4.307814 2.510079 0.000000 9 C 3.640277 3.822226 3.384793 0.000000 10 H 4.405400 4.784732 4.036454 1.095502 0.000000 11 C 2.535006 3.376423 3.912448 1.409007 2.237458 12 H 2.478899 4.065499 4.843123 2.237226 2.702257 13 C 4.404909 3.830530 3.127328 1.489281 2.247961 14 C 2.906748 3.102324 4.017672 2.328197 3.343202 15 O 3.075330 3.392548 4.857644 3.536242 4.527267 16 O 5.541768 4.609051 3.335362 2.503642 2.929693 17 O 4.044669 3.415875 3.566839 2.357891 3.336950 18 C 3.500459 4.004951 3.490564 2.715563 2.657111 19 H 4.258937 4.598836 3.876815 3.778394 3.623315 20 H 4.099814 4.889230 4.298066 2.623608 2.151161 21 C 2.212303 3.464688 3.967985 3.141026 3.424096 22 H 2.619902 3.735459 4.362560 4.207436 4.480406 23 H 2.477250 4.314041 4.964976 3.410533 3.535724 11 12 13 14 15 11 C 0.000000 12 H 1.094280 0.000000 13 C 2.329923 3.356482 0.000000 14 C 1.488029 2.255421 2.277199 0.000000 15 O 2.503317 2.935811 3.402126 1.219719 0.000000 16 O 3.537947 4.543755 1.219761 3.403582 4.431634 17 O 2.359804 3.353021 1.405104 1.409779 2.232529 18 C 3.056800 3.255348 3.915000 4.310922 5.303307 19 H 4.168524 4.328580 4.875259 5.374765 6.334436 20 H 3.113537 3.137340 3.984559 4.521813 5.573507 21 C 2.751602 2.660162 4.351120 3.911918 4.638666 22 H 3.813153 3.695887 5.327654 4.836963 5.438515 23 H 2.823400 2.298310 4.772581 4.111285 4.760891 16 17 18 19 20 16 O 0.000000 17 O 2.229063 0.000000 18 C 4.659778 4.689989 0.000000 19 H 5.482565 5.696524 1.124763 0.000000 20 H 4.703622 4.896009 1.124269 1.813367 0.000000 21 C 5.338776 4.695292 1.519995 2.163908 2.187607 22 H 6.258870 5.620247 2.164336 2.255442 2.971244 23 H 5.834655 5.074098 2.178874 2.843609 2.313874 21 22 23 21 C 0.000000 22 H 1.126280 0.000000 23 H 1.121580 1.813851 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 1.375793 1.361271 0.231639 2 6 0 1.261844 -1.347816 0.353086 3 6 0 0.834749 -0.628822 1.461663 4 6 0 0.908318 0.766807 1.408664 5 1 0 1.284856 2.450295 0.088799 6 1 0 1.058104 -2.429342 0.285378 7 1 0 0.306775 -1.124563 2.290411 8 1 0 0.467474 1.379077 2.210050 9 6 0 -0.279476 0.694691 -1.019580 10 1 0 0.128720 1.331679 -1.811885 11 6 0 -0.288183 -0.714239 -1.007754 12 1 0 0.152632 -1.370061 -1.764740 13 6 0 -1.464832 1.143408 -0.237568 14 6 0 -1.490680 -1.133645 -0.238124 15 8 0 -1.999856 -2.204132 0.049124 16 8 0 -1.938373 2.227059 0.061220 17 8 0 -2.163498 0.015442 0.224899 18 6 0 2.404546 0.676042 -0.607313 19 1 0 3.409578 1.073668 -0.296032 20 1 0 2.244647 0.966488 -1.681582 21 6 0 2.404016 -0.836026 -0.452286 22 1 0 3.334271 -1.145030 0.102375 23 1 0 2.430187 -1.329197 -1.459282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604452 0.8490826 0.6463087 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 468.1007444797 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.012579 -0.002922 0.009177 Ang= 1.82 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) = -0.507674892393E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007589080 -0.002629241 0.004972003 2 6 -0.000452782 -0.005443487 0.001235538 3 6 -0.002668179 0.003828611 -0.001204316 4 6 0.007829986 0.001517818 -0.003023366 5 1 -0.000632912 -0.000717362 -0.000364821 6 1 0.000127104 -0.000042297 0.000667461 7 1 0.000015767 0.000001346 0.000110754 8 1 0.000237559 -0.000459354 -0.000494731 9 6 0.002538626 -0.001383949 -0.002135533 10 1 -0.001436120 -0.000272767 0.000790881 11 6 0.001758461 0.002641274 -0.000971573 12 1 -0.000788752 0.000557373 -0.000762774 13 6 0.001760980 0.000951134 0.000819623 14 6 -0.000122071 0.000882328 -0.000016158 15 8 -0.000705838 -0.001363013 0.001009745 16 8 -0.000109622 0.002150964 -0.001415847 17 8 -0.001812300 -0.002499763 0.000593165 18 6 -0.003000278 0.003040717 -0.003295772 19 1 0.001382552 0.000007186 -0.000336141 20 1 0.001229979 -0.000276635 0.002872411 21 6 0.000014992 -0.000080886 0.000076345 22 1 0.002575223 -0.000837466 0.000591428 23 1 -0.000153295 0.000427469 0.000281679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829986 RMS 0.002157390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007902114 RMS 0.001270411 Search for a saddle point. Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 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 --- -0.26923 0.00058 0.00505 0.00922 0.00957 Eigenvalues --- 0.01321 0.01562 0.01801 0.02029 0.02167 Eigenvalues --- 0.02401 0.02874 0.02908 0.03017 0.03528 Eigenvalues --- 0.04105 0.04358 0.04703 0.05122 0.05449 Eigenvalues --- 0.06268 0.06693 0.07668 0.08423 0.09293 Eigenvalues --- 0.09630 0.09950 0.10673 0.11303 0.11332 Eigenvalues --- 0.12193 0.14868 0.15342 0.16338 0.16749 Eigenvalues --- 0.19284 0.19393 0.21208 0.23861 0.25966 Eigenvalues --- 0.28131 0.30689 0.32183 0.33213 0.34926 Eigenvalues --- 0.35279 0.35911 0.36354 0.37363 0.39324 Eigenvalues --- 0.40635 0.40753 0.40995 0.42993 0.45545 Eigenvalues --- 0.47882 0.49057 0.51509 0.58997 0.68808 Eigenvalues --- 0.95632 0.97488 1.19433 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R13 1 0.26079 -0.24740 0.23952 -0.23572 0.21654 R4 A20 R16 D36 A16 1 -0.21619 0.20829 0.20383 -0.20180 0.20176 RFO step: Lambda0=7.727359409D-06 Lambda=-1.22458217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03646518 RMS(Int)= 0.00060958 Iteration 2 RMS(Cart)= 0.00072950 RMS(Int)= 0.00011955 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64380 -0.00790 0.00000 -0.01507 -0.01504 2.62876 R2 2.08268 -0.00046 0.00000 0.00063 0.00063 2.08332 R3 2.82305 -0.00027 0.00000 -0.00584 -0.00587 2.81718 R4 2.62414 0.00364 0.00000 0.01073 0.01077 2.63491 R5 2.08367 0.00022 0.00000 -0.00105 -0.00105 2.08262 R6 2.81253 0.00218 0.00000 0.00733 0.00732 2.81985 R7 2.64292 -0.00002 0.00000 -0.00217 -0.00211 2.64081 R8 2.07985 0.00001 0.00000 -0.00027 -0.00027 2.07957 R9 2.07993 -0.00039 0.00000 0.00011 0.00011 2.08004 R10 2.07020 -0.00283 0.00000 -0.00511 -0.00513 2.06507 R11 2.66264 -0.00131 0.00000 -0.00188 -0.00192 2.66071 R12 2.81433 0.00036 0.00000 0.00015 0.00014 2.81447 R13 4.06510 0.00021 0.00000 0.03556 0.03556 4.10066 R14 2.06789 -0.00026 0.00000 -0.00537 -0.00537 2.06252 R15 2.81197 0.00057 0.00000 0.00201 0.00199 2.81396 R16 4.34318 0.00037 0.00000 -0.02607 -0.02607 4.31711 R17 2.30501 0.00249 0.00000 0.00171 0.00171 2.30672 R18 2.65526 0.00332 0.00000 0.01034 0.01037 2.66563 R19 2.30493 0.00171 0.00000 0.00217 0.00217 2.30711 R20 2.66410 0.00006 0.00000 -0.00285 -0.00282 2.66127 R21 2.12549 0.00038 0.00000 0.00082 0.00082 2.12631 R22 2.12456 -0.00012 0.00000 -0.00143 -0.00141 2.12315 R23 2.87237 0.00121 0.00000 0.00677 0.00672 2.87909 R24 2.12836 0.00070 0.00000 0.00038 0.00038 2.12874 R25 2.11948 -0.00085 0.00000 0.00087 0.00085 2.12033 A1 2.09593 -0.00146 0.00000 -0.00435 -0.00426 2.09168 A2 2.10328 0.00202 0.00000 0.00048 0.00026 2.10353 A3 2.02336 -0.00049 0.00000 0.00227 0.00238 2.02574 A4 2.09446 0.00140 0.00000 0.00204 0.00210 2.09656 A5 2.08286 -0.00192 0.00000 0.00035 0.00020 2.08306 A6 2.03293 0.00060 0.00000 0.00006 0.00013 2.03306 A7 2.06037 -0.00065 0.00000 0.00112 0.00103 2.06140 A8 2.11233 0.00017 0.00000 -0.00414 -0.00410 2.10823 A9 2.09815 0.00040 0.00000 0.00299 0.00304 2.10119 A10 2.06403 0.00142 0.00000 0.00177 0.00166 2.06569 A11 2.10601 -0.00077 0.00000 0.00007 0.00011 2.10611 A12 2.10186 -0.00067 0.00000 -0.00316 -0.00312 2.09874 A13 2.20161 0.00007 0.00000 0.00245 0.00229 2.20389 A14 2.09572 0.00016 0.00000 0.00398 0.00409 2.09980 A15 1.86707 0.00012 0.00000 0.00012 0.00011 1.86718 A16 1.79670 -0.00153 0.00000 0.00554 0.00513 1.80183 A17 2.20308 -0.00020 0.00000 -0.00493 -0.00505 2.19803 A18 1.86625 0.00103 0.00000 0.00218 0.00216 1.86841 A19 2.11112 -0.00081 0.00000 -0.00321 -0.00312 2.10799 A20 1.87193 0.00136 0.00000 -0.02434 -0.02470 1.84723 A21 2.35364 -0.00054 0.00000 -0.00185 -0.00183 2.35181 A22 1.90362 -0.00047 0.00000 -0.00129 -0.00134 1.90229 A23 2.02586 0.00101 0.00000 0.00316 0.00318 2.02904 A24 2.35537 -0.00050 0.00000 -0.00442 -0.00440 2.35097 A25 1.90267 -0.00023 0.00000 0.00033 0.00027 1.90294 A26 2.02504 0.00073 0.00000 0.00420 0.00422 2.02925 A27 1.88485 -0.00044 0.00000 -0.00094 -0.00095 1.88390 A28 1.87314 0.00074 0.00000 0.01430 0.01435 1.88749 A29 1.89671 0.00225 0.00000 0.01572 0.01587 1.91258 A30 1.98098 -0.00099 0.00000 0.00000 -0.00036 1.98062 A31 1.87570 -0.00130 0.00000 -0.01744 -0.01761 1.85809 A32 1.90050 0.00042 0.00000 0.00637 0.00636 1.90685 A33 1.93307 -0.00110 0.00000 -0.01908 -0.01903 1.91404 A34 1.81484 0.00215 0.00000 -0.01747 -0.01758 1.79727 A35 1.97962 0.00010 0.00000 0.00177 0.00132 1.98095 A36 1.84733 0.00049 0.00000 0.02648 0.02644 1.87377 A37 1.93109 -0.00012 0.00000 -0.00973 -0.00961 1.92148 A38 1.89955 0.00014 0.00000 0.00564 0.00557 1.90513 A39 1.92393 -0.00008 0.00000 -0.00016 -0.00006 1.92387 A40 1.87785 -0.00053 0.00000 -0.02435 -0.02429 1.85355 A41 1.67501 -0.00080 0.00000 0.02559 0.02531 1.70032 D1 2.95754 -0.00059 0.00000 -0.00648 -0.00644 2.95110 D2 -0.02381 -0.00035 0.00000 0.00309 0.00310 -0.02072 D3 -0.56583 -0.00048 0.00000 -0.01085 -0.01079 -0.57663 D4 2.73600 -0.00023 0.00000 -0.00127 -0.00125 2.73474 D5 -1.64965 0.00027 0.00000 0.02657 0.02663 -1.62302 D6 2.61009 0.00025 0.00000 0.03145 0.03137 2.64146 D7 0.45106 0.00069 0.00000 0.04437 0.04442 0.49547 D8 1.12533 0.00014 0.00000 0.02101 0.02106 1.14638 D9 -0.89812 0.00013 0.00000 0.02588 0.02580 -0.87232 D10 -3.05716 0.00056 0.00000 0.03881 0.03885 -3.01831 D11 -2.95526 0.00026 0.00000 0.00025 0.00022 -2.95504 D12 0.01855 -0.00017 0.00000 0.00034 0.00033 0.01888 D13 0.60121 -0.00008 0.00000 -0.00638 -0.00644 0.59477 D14 -2.70817 -0.00051 0.00000 -0.00629 -0.00633 -2.71450 D15 -0.66727 0.00086 0.00000 0.04247 0.04240 -0.62487 D16 1.41414 0.00141 0.00000 0.06777 0.06790 1.48204 D17 -2.83969 0.00099 0.00000 0.04896 0.04898 -2.79071 D18 2.87492 0.00032 0.00000 0.03561 0.03551 2.91043 D19 -1.32686 0.00087 0.00000 0.06091 0.06101 -1.26584 D20 0.70250 0.00045 0.00000 0.04210 0.04209 0.74459 D21 0.02737 -0.00073 0.00000 -0.01055 -0.01057 0.01680 D22 3.00912 -0.00099 0.00000 -0.01979 -0.01976 2.98935 D23 -2.94786 -0.00029 0.00000 -0.00992 -0.00997 -2.95783 D24 0.03389 -0.00054 0.00000 -0.01916 -0.01916 0.01473 D25 -1.18481 -0.00005 0.00000 -0.02191 -0.02165 -1.20646 D26 2.52893 -0.00087 0.00000 -0.03656 -0.03641 2.49252 D27 0.05361 -0.00089 0.00000 -0.04068 -0.04068 0.01293 D28 -2.61355 -0.00074 0.00000 -0.02736 -0.02747 -2.64102 D29 2.68325 -0.00015 0.00000 -0.02661 -0.02651 2.65674 D30 0.01609 0.00001 0.00000 -0.01330 -0.01330 0.00279 D31 -0.46542 0.00044 0.00000 0.01788 0.01789 -0.44753 D32 2.66400 0.00055 0.00000 0.01913 0.01914 2.68314 D33 -3.13221 -0.00022 0.00000 0.00528 0.00527 -3.12694 D34 -0.00280 -0.00011 0.00000 0.00653 0.00653 0.00372 D35 -0.47176 0.00187 0.00000 0.03748 0.03743 -0.43433 D36 1.31076 0.00097 0.00000 -0.00255 -0.00284 1.30792 D37 -2.36560 0.00126 0.00000 -0.01638 -0.01654 -2.38214 D38 3.09997 0.00022 0.00000 0.02421 0.02421 3.12418 D39 -0.02438 0.00009 0.00000 0.01592 0.01594 -0.00845 D40 0.40258 0.00020 0.00000 0.03734 0.03733 0.43992 D41 -2.72177 0.00008 0.00000 0.02906 0.02906 -2.69271 D42 0.22970 0.00289 0.00000 0.04392 0.04392 0.27362 D43 -0.01253 0.00018 0.00000 0.00351 0.00351 -0.00902 D44 3.11945 0.00025 0.00000 0.00446 0.00447 3.12392 D45 0.02261 -0.00018 0.00000 -0.01186 -0.01184 0.01076 D46 -3.10541 -0.00027 0.00000 -0.01830 -0.01831 -3.12372 D47 -0.51824 0.00196 0.00000 -0.00562 -0.00569 -0.52393 D48 -2.54004 0.00062 0.00000 -0.02127 -0.02121 -2.56125 D49 1.66913 0.00153 0.00000 -0.00759 -0.00814 1.66099 D50 0.14061 0.00022 0.00000 -0.05358 -0.05356 0.08705 D51 -1.91063 -0.00054 0.00000 -0.09151 -0.09147 -2.00210 D52 2.31689 0.00007 0.00000 -0.06523 -0.06530 2.25159 D53 2.22577 0.00081 0.00000 -0.03110 -0.03110 2.19466 D54 0.17453 0.00005 0.00000 -0.06902 -0.06901 0.10552 D55 -1.88114 0.00066 0.00000 -0.04275 -0.04284 -1.92398 D56 -1.99846 -0.00117 0.00000 -0.05972 -0.05967 -2.05813 D57 2.23348 -0.00193 0.00000 -0.09765 -0.09758 2.13591 D58 0.17782 -0.00132 0.00000 -0.07138 -0.07141 0.10641 D59 0.66681 0.00170 0.00000 -0.01893 -0.01895 0.64786 D60 -1.53704 0.00173 0.00000 -0.01398 -0.01362 -1.55066 D61 2.67714 0.00193 0.00000 -0.00626 -0.00611 2.67104 Item Value Threshold Converged? Maximum Force 0.007902 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.130137 0.001800 NO RMS Displacement 0.036504 0.001200 NO Predicted change in Energy=-6.600791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.813833 6.347883 -1.601650 2 6 0 -4.375743 4.036643 -0.292239 3 6 0 -5.379158 4.999798 -0.390480 4 6 0 -5.083915 6.192697 -1.055842 5 1 0 -3.608149 7.190949 -2.281590 6 1 0 -4.616010 3.022038 0.064710 7 1 0 -6.414191 4.766892 -0.098108 8 1 0 -5.883560 6.915055 -1.280178 9 6 0 -3.986449 4.793132 -3.093844 10 1 0 -3.020836 5.108768 -3.496527 11 6 0 -4.250396 3.592652 -2.407105 12 1 0 -3.521112 2.815299 -2.172351 13 6 0 -5.250672 5.193418 -3.771847 14 6 0 -5.676198 3.247662 -2.662914 15 8 0 -6.409672 2.328675 -2.334284 16 8 0 -5.582102 6.119369 -4.494889 17 8 0 -6.248874 4.239809 -3.482032 18 6 0 -2.626309 5.732812 -0.942928 19 1 0 -2.174673 6.496542 -0.250971 20 1 0 -1.844428 5.501796 -1.715968 21 6 0 -2.955187 4.471893 -0.153547 22 1 0 -2.767030 4.661312 0.940837 23 1 0 -2.265766 3.637740 -0.449934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715166 0.000000 3 C 2.394683 1.394332 0.000000 4 C 1.391077 2.394403 1.397456 0.000000 5 H 1.102445 3.807409 3.393215 2.162602 0.000000 6 H 3.805454 1.102073 2.168208 3.395239 4.888836 7 H 3.394412 2.173987 1.100463 2.172512 4.303199 8 H 2.169976 3.396291 2.171219 1.100709 2.501287 9 C 2.161871 2.927937 3.048036 2.704933 2.559764 10 H 2.398918 3.640424 3.901421 3.374632 2.481227 11 C 2.903557 2.164601 2.705723 3.046457 3.657318 12 H 3.590338 2.399354 3.376305 3.885327 4.377878 13 C 2.847289 3.769788 3.389342 2.898802 2.984775 14 C 3.769091 2.816696 2.884817 3.406862 4.468976 15 O 4.840368 3.350220 3.460524 4.280504 5.611864 16 O 3.398504 4.843069 4.259201 3.475718 3.153327 17 O 3.729509 3.704683 3.300255 3.325252 4.138081 18 C 1.490785 2.522083 2.901842 2.502812 2.209568 19 H 2.129150 3.301138 3.539552 3.033781 2.580788 20 H 2.146506 3.252880 3.808311 3.377482 2.506766 21 C 2.520637 1.492198 2.492079 2.882149 3.514000 22 H 3.225609 2.121000 2.951303 3.420500 4.182174 23 H 3.326835 2.153135 3.398815 3.851868 4.216900 6 7 8 9 10 6 H 0.000000 7 H 2.510872 0.000000 8 H 4.309407 2.508678 0.000000 9 C 3.675538 3.856041 3.375051 0.000000 10 H 4.425091 4.814664 4.045994 1.092790 0.000000 11 C 2.563034 3.375251 3.869826 1.407988 2.235457 12 H 2.499197 4.059693 4.815095 2.231034 2.695129 13 C 4.453859 3.877120 3.094026 1.489354 2.248363 14 C 2.935105 3.070981 3.924886 2.330113 3.348070 15 O 3.074598 3.308384 4.735274 3.538713 4.534748 16 O 5.596136 4.674746 3.325412 2.503585 2.928844 17 O 4.090061 3.428716 3.484044 2.361233 3.342982 18 C 3.510347 3.999347 3.481540 2.712825 2.658186 19 H 4.258163 4.581328 3.871726 3.777044 3.629813 20 H 4.123309 4.903089 4.301372 2.643671 2.169976 21 C 2.215411 3.472003 3.976645 3.132418 3.403739 22 H 2.621744 3.793723 4.441286 4.216990 4.467083 23 H 2.483463 4.313721 4.951619 3.359455 3.466379 11 12 13 14 15 11 C 0.000000 12 H 1.091441 0.000000 13 C 2.329275 3.347419 0.000000 14 C 1.489083 2.252107 2.279642 0.000000 15 O 2.503081 2.933736 3.408316 1.220868 0.000000 16 O 3.537878 4.534175 1.220664 3.407592 4.440996 17 O 2.359702 3.344425 1.410592 1.408285 2.235087 18 C 3.059700 3.289990 3.896282 4.293734 5.276160 19 H 4.170146 4.365334 4.853501 5.351015 6.296549 20 H 3.148203 3.199502 3.990518 4.545358 5.593966 21 C 2.743931 2.672105 4.345336 3.898662 4.613292 22 H 3.814594 3.697072 5.353597 4.842384 5.425537 23 H 2.787706 2.284517 4.729154 4.084175 4.736705 16 17 18 19 20 16 O 0.000000 17 O 2.236785 0.000000 18 C 4.637086 4.668950 0.000000 19 H 5.455609 5.668484 1.125194 0.000000 20 H 4.698298 4.910268 1.123520 1.801332 0.000000 21 C 5.334990 4.688395 1.523549 2.172072 2.176154 22 H 6.292668 5.644703 2.171747 2.267016 2.935340 23 H 5.789492 5.041949 2.182284 2.867164 2.292394 21 22 23 21 C 0.000000 22 H 1.126480 0.000000 23 H 1.122032 1.798113 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 1.302340 1.368364 0.286816 2 6 0 1.305809 -1.346709 0.308997 3 6 0 0.840764 -0.678445 1.440950 4 6 0 0.849911 0.718944 1.430781 5 1 0 1.154462 2.455446 0.178320 6 1 0 1.153034 -2.433310 0.206420 7 1 0 0.334074 -1.225961 2.249969 8 1 0 0.361593 1.282549 2.240383 9 6 0 -0.289510 0.716057 -1.022456 10 1 0 0.113866 1.372980 -1.797007 11 6 0 -0.265105 -0.691707 -1.028427 12 1 0 0.171893 -1.321511 -1.805358 13 6 0 -1.486012 1.127038 -0.236545 14 6 0 -1.448010 -1.152248 -0.249965 15 8 0 -1.911335 -2.243032 0.043362 16 8 0 -1.986425 2.197246 0.070475 17 8 0 -2.155138 -0.028225 0.218874 18 6 0 2.381083 0.767417 -0.548419 19 1 0 3.367034 1.181428 -0.198337 20 1 0 2.258504 1.096521 -1.615640 21 6 0 2.423282 -0.754128 -0.482683 22 1 0 3.387166 -1.076535 0.003052 23 1 0 2.434245 -1.187031 -1.517783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575077 0.8580491 0.6508282 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 468.6091842720 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.012334 0.002227 -0.012621 Ang= -2.04 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) = -0.513336172659E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574153 0.000941546 -0.000444372 2 6 0.000105266 0.002301856 0.000355645 3 6 0.001117894 -0.001193931 0.000198119 4 6 -0.001342886 -0.000061193 0.000814217 5 1 0.000112158 0.000199075 0.000015994 6 1 0.000051722 0.000065272 -0.000096473 7 1 -0.000019896 0.000007737 -0.000013157 8 1 -0.000085022 -0.000005702 -0.000087983 9 6 -0.000779276 -0.000278010 -0.000268518 10 1 0.000101848 -0.000000019 -0.000155506 11 6 -0.000160386 -0.000005234 -0.000255359 12 1 0.000526485 -0.000816574 0.000414259 13 6 -0.000841076 -0.000182099 0.000078146 14 6 -0.000023819 -0.000474692 0.000233897 15 8 0.000179656 0.000304228 -0.000155833 16 8 -0.000023453 -0.000647232 0.000422506 17 8 0.000720170 0.001085889 -0.000523253 18 6 0.000042254 -0.001664608 -0.000415070 19 1 -0.000589363 0.000122991 0.000124007 20 1 0.000583544 0.000455103 0.000703685 21 6 -0.001043533 -0.000595601 -0.000041461 22 1 -0.000246429 0.000189198 -0.000123374 23 1 0.000039987 0.000252001 -0.000780117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301856 RMS 0.000620975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680831 RMS 0.000407622 Search for a saddle point. Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.27008 -0.00251 0.00623 0.00932 0.00974 Eigenvalues --- 0.01321 0.01562 0.01799 0.02032 0.02184 Eigenvalues --- 0.02410 0.02873 0.02917 0.03018 0.03679 Eigenvalues --- 0.04105 0.04376 0.04706 0.05134 0.05453 Eigenvalues --- 0.06310 0.06723 0.07691 0.08439 0.09301 Eigenvalues --- 0.09593 0.09942 0.10675 0.11315 0.11349 Eigenvalues --- 0.12196 0.14925 0.15432 0.16374 0.16825 Eigenvalues --- 0.19316 0.19441 0.21728 0.23998 0.25975 Eigenvalues --- 0.28205 0.30803 0.32193 0.33292 0.34948 Eigenvalues --- 0.35315 0.35927 0.36359 0.37362 0.39365 Eigenvalues --- 0.40655 0.40770 0.41030 0.42983 0.45635 Eigenvalues --- 0.47945 0.49129 0.51661 0.59013 0.68876 Eigenvalues --- 0.95631 0.97528 1.20125 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26704 -0.24910 0.23903 -0.23810 -0.21515 R13 A16 R16 A20 D36 1 0.21148 0.20862 0.20465 0.20286 -0.19961 RFO step: Lambda0=8.070818620D-06 Lambda=-2.71234431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06704267 RMS(Int)= 0.00381801 Iteration 2 RMS(Cart)= 0.00923579 RMS(Int)= 0.00100087 Iteration 3 RMS(Cart)= 0.00003829 RMS(Int)= 0.00100068 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00100068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62876 0.00130 0.00000 0.01441 0.01466 2.64342 R2 2.08332 0.00016 0.00000 -0.00053 -0.00053 2.08279 R3 2.81718 -0.00023 0.00000 -0.00046 -0.00066 2.81652 R4 2.63491 -0.00132 0.00000 -0.00779 -0.00755 2.62735 R5 2.08262 -0.00010 0.00000 0.00155 0.00155 2.08417 R6 2.81985 -0.00125 0.00000 -0.01391 -0.01413 2.80572 R7 2.64081 0.00000 0.00000 -0.00400 -0.00348 2.63733 R8 2.07957 0.00001 0.00000 0.00098 0.00098 2.08056 R9 2.08004 0.00008 0.00000 -0.00023 -0.00023 2.07981 R10 2.06507 0.00060 0.00000 0.00532 0.00415 2.06922 R11 2.66071 0.00010 0.00000 0.00891 0.00688 2.66760 R12 2.81447 0.00000 0.00000 -0.00266 -0.00285 2.81162 R13 4.10066 0.00069 0.00000 0.08685 0.08628 4.18694 R14 2.06252 0.00048 0.00000 0.01151 0.01066 2.07319 R15 2.81396 -0.00009 0.00000 0.00334 0.00332 2.81728 R16 4.31711 -0.00007 0.00000 -0.17172 -0.17082 4.14629 R17 2.30672 -0.00073 0.00000 -0.00108 -0.00108 2.30564 R18 2.66563 -0.00120 0.00000 -0.01686 -0.01663 2.64900 R19 2.30711 -0.00038 0.00000 -0.00248 -0.00248 2.30463 R20 2.66127 0.00030 0.00000 0.00712 0.00746 2.66874 R21 2.12631 -0.00008 0.00000 0.00041 0.00041 2.12671 R22 2.12315 -0.00015 0.00000 -0.00327 -0.00281 2.12034 R23 2.87909 -0.00064 0.00000 -0.00899 -0.00782 2.87127 R24 2.12874 -0.00013 0.00000 -0.00238 -0.00238 2.12636 R25 2.12033 0.00050 0.00000 0.00011 0.00080 2.12114 A1 2.09168 0.00031 0.00000 0.00525 0.00559 2.09727 A2 2.10353 -0.00059 0.00000 -0.01715 -0.01843 2.08510 A3 2.02574 0.00026 0.00000 0.00634 0.00715 2.03289 A4 2.09656 -0.00025 0.00000 -0.00889 -0.00844 2.08811 A5 2.08306 0.00051 0.00000 0.02065 0.01928 2.10234 A6 2.03306 -0.00026 0.00000 -0.01107 -0.01016 2.02290 A7 2.06140 0.00021 0.00000 0.00351 0.00341 2.06481 A8 2.10823 -0.00006 0.00000 -0.00170 -0.00166 2.10657 A9 2.10119 -0.00013 0.00000 -0.00200 -0.00183 2.09935 A10 2.06569 -0.00040 0.00000 -0.00703 -0.00713 2.05856 A11 2.10611 0.00018 0.00000 0.00096 0.00098 2.10709 A12 2.09874 0.00021 0.00000 0.00549 0.00565 2.10439 A13 2.20389 -0.00032 0.00000 0.00241 -0.00016 2.20374 A14 2.09980 0.00029 0.00000 0.00722 0.00862 2.10842 A15 1.86718 0.00005 0.00000 0.00189 0.00263 1.86981 A16 1.80183 0.00065 0.00000 0.07039 0.06933 1.87116 A17 2.19803 0.00018 0.00000 0.01226 0.00948 2.20751 A18 1.86841 -0.00025 0.00000 -0.00708 -0.00692 1.86149 A19 2.10799 0.00015 0.00000 -0.01981 -0.01767 2.09032 A20 1.84723 -0.00057 0.00000 -0.06358 -0.06517 1.78206 A21 2.35181 0.00022 0.00000 0.00179 0.00207 2.35388 A22 1.90229 0.00012 0.00000 0.00350 0.00294 1.90523 A23 2.02904 -0.00034 0.00000 -0.00533 -0.00507 2.02398 A24 2.35097 0.00012 0.00000 0.00263 0.00277 2.35374 A25 1.90294 -0.00007 0.00000 -0.00015 -0.00045 1.90249 A26 2.02925 -0.00005 0.00000 -0.00243 -0.00229 2.02696 A27 1.88390 0.00015 0.00000 0.00192 0.00183 1.88573 A28 1.88749 -0.00059 0.00000 -0.02529 -0.02413 1.86336 A29 1.91258 0.00010 0.00000 0.00878 0.00890 1.92148 A30 1.98062 0.00038 0.00000 0.00479 0.00214 1.98276 A31 1.85809 0.00010 0.00000 0.01818 0.01692 1.87502 A32 1.90685 0.00003 0.00000 0.00200 0.00176 1.90861 A33 1.91404 -0.00005 0.00000 -0.00771 -0.00486 1.90918 A34 1.79727 0.00028 0.00000 -0.08083 -0.07832 1.71895 A35 1.98095 -0.00007 0.00000 0.00324 0.00104 1.98198 A36 1.87377 -0.00027 0.00000 0.00036 0.00151 1.87528 A37 1.92148 0.00073 0.00000 -0.00449 -0.00542 1.91606 A38 1.90513 0.00001 0.00000 0.00281 0.00221 1.90734 A39 1.92387 -0.00048 0.00000 -0.01628 -0.01310 1.91077 A40 1.85355 0.00008 0.00000 0.01591 0.01522 1.86878 A41 1.70032 0.00168 0.00000 0.08656 0.08684 1.78716 D1 2.95110 0.00020 0.00000 -0.00212 -0.00124 2.94985 D2 -0.02072 0.00021 0.00000 0.00124 0.00147 -0.01924 D3 -0.57663 0.00020 0.00000 -0.01723 -0.01614 -0.59277 D4 2.73474 0.00021 0.00000 -0.01388 -0.01343 2.72132 D5 -1.62302 -0.00001 0.00000 0.11590 0.11611 -1.50692 D6 2.64146 0.00014 0.00000 0.10357 0.10474 2.74620 D7 0.49547 -0.00014 0.00000 0.10363 0.10284 0.59831 D8 1.14638 0.00001 0.00000 0.10136 0.10168 1.24807 D9 -0.87232 0.00016 0.00000 0.08902 0.09032 -0.78200 D10 -3.01831 -0.00012 0.00000 0.08909 0.08841 -2.92989 D11 -2.95504 -0.00005 0.00000 -0.01220 -0.01310 -2.96814 D12 0.01888 0.00004 0.00000 -0.01364 -0.01388 0.00500 D13 0.59477 0.00002 0.00000 -0.01158 -0.01263 0.58214 D14 -2.71450 0.00011 0.00000 -0.01303 -0.01341 -2.72791 D15 -0.62487 -0.00012 0.00000 0.09710 0.09793 -0.52695 D16 1.48204 -0.00033 0.00000 0.10289 0.10241 1.58445 D17 -2.79071 -0.00001 0.00000 0.11960 0.11845 -2.67226 D18 2.91043 -0.00004 0.00000 0.09753 0.09832 3.00875 D19 -1.26584 -0.00026 0.00000 0.10333 0.10280 -1.16304 D20 0.74459 0.00007 0.00000 0.12003 0.11884 0.86343 D21 0.01680 0.00018 0.00000 -0.02398 -0.02393 -0.00713 D22 2.98935 0.00016 0.00000 -0.02777 -0.02711 2.96224 D23 -2.95783 0.00009 0.00000 -0.02256 -0.02317 -2.98100 D24 0.01473 0.00007 0.00000 -0.02636 -0.02635 -0.01162 D25 -1.20646 0.00020 0.00000 -0.05959 -0.05798 -1.26444 D26 2.49252 0.00013 0.00000 -0.08680 -0.08526 2.40726 D27 0.01293 0.00006 0.00000 -0.07022 -0.06969 -0.05676 D28 -2.64102 -0.00011 0.00000 -0.03303 -0.03312 -2.67413 D29 2.65674 0.00020 0.00000 -0.04451 -0.04367 2.61307 D30 0.00279 0.00004 0.00000 -0.00732 -0.00710 -0.00431 D31 -0.44753 -0.00004 0.00000 0.03057 0.02997 -0.41755 D32 2.68314 -0.00012 0.00000 0.02528 0.02429 2.70743 D33 -3.12694 0.00003 0.00000 0.00823 0.00854 -3.11840 D34 0.00372 -0.00005 0.00000 0.00294 0.00286 0.00658 D35 -0.43433 -0.00109 0.00000 0.10800 0.10660 -0.32773 D36 1.30792 -0.00044 0.00000 -0.08902 -0.08850 1.21942 D37 -2.38214 -0.00034 0.00000 -0.12599 -0.12530 -2.50744 D38 3.12418 0.00005 0.00000 0.01800 0.01783 -3.14118 D39 -0.00845 -0.00001 0.00000 0.00950 0.00919 0.00074 D40 0.43992 -0.00013 0.00000 0.04233 0.04259 0.48250 D41 -2.69271 -0.00019 0.00000 0.03383 0.03395 -2.65876 D42 0.27362 -0.00042 0.00000 0.14116 0.14246 0.41609 D43 -0.00902 0.00004 0.00000 0.00301 0.00293 -0.00609 D44 3.12392 -0.00001 0.00000 -0.00114 -0.00151 3.12241 D45 0.01076 -0.00002 0.00000 -0.00758 -0.00738 0.00339 D46 -3.12372 -0.00006 0.00000 -0.01434 -0.01423 -3.13795 D47 -0.52393 -0.00109 0.00000 -0.10275 -0.10115 -0.62509 D48 -2.56125 -0.00050 0.00000 -0.08739 -0.08659 -2.64784 D49 1.66099 -0.00057 0.00000 -0.09594 -0.09566 1.56532 D50 0.08705 -0.00013 0.00000 -0.13610 -0.13619 -0.04914 D51 -2.00210 0.00025 0.00000 -0.14061 -0.14034 -2.14244 D52 2.25159 0.00042 0.00000 -0.15220 -0.15251 2.09908 D53 2.19466 -0.00061 0.00000 -0.16377 -0.16425 2.03041 D54 0.10552 -0.00023 0.00000 -0.16829 -0.16841 -0.06289 D55 -1.92398 -0.00006 0.00000 -0.17988 -0.18058 -2.10456 D56 -2.05813 -0.00049 0.00000 -0.14511 -0.14563 -2.20376 D57 2.13591 -0.00012 0.00000 -0.14963 -0.14978 1.98613 D58 0.10641 0.00005 0.00000 -0.16122 -0.16195 -0.05554 D59 0.64786 -0.00022 0.00000 -0.12404 -0.12651 0.52135 D60 -1.55066 -0.00032 0.00000 -0.11326 -0.11478 -1.66544 D61 2.67104 -0.00013 0.00000 -0.11715 -0.11910 2.55193 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.351376 0.001800 NO RMS Displacement 0.066423 0.001200 NO Predicted change in Energy=-1.269669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816836 6.363901 -1.614426 2 6 0 -4.359507 4.055831 -0.301060 3 6 0 -5.364306 5.013238 -0.383422 4 6 0 -5.091866 6.201733 -1.062388 5 1 0 -3.615152 7.197039 -2.307224 6 1 0 -4.595632 3.048894 0.081954 7 1 0 -6.391994 4.778205 -0.065964 8 1 0 -5.900591 6.910355 -1.297144 9 6 0 -3.980648 4.751000 -3.058920 10 1 0 -2.994552 5.061329 -3.419899 11 6 0 -4.280178 3.553896 -2.373408 12 1 0 -3.580830 2.739598 -2.146645 13 6 0 -5.218825 5.171033 -3.768973 14 6 0 -5.709790 3.243357 -2.660437 15 8 0 -6.478252 2.353029 -2.337787 16 8 0 -5.515782 6.095349 -4.507944 17 8 0 -6.237848 4.245754 -3.503502 18 6 0 -2.636423 5.778257 -0.917970 19 1 0 -2.295974 6.538443 -0.161163 20 1 0 -1.795262 5.627921 -1.645160 21 6 0 -2.935076 4.465430 -0.213767 22 1 0 -2.678176 4.562270 0.877445 23 1 0 -2.280760 3.656971 -0.635874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710464 0.000000 3 C 2.394645 1.390336 0.000000 4 C 1.398838 2.391834 1.395614 0.000000 5 H 1.102164 3.800783 3.395518 2.172772 0.000000 6 H 3.804405 1.102894 2.160111 3.390599 4.886371 7 H 3.397588 2.169815 1.100982 2.170167 4.311016 8 H 2.177456 3.393440 2.172911 1.100587 2.515091 9 C 2.171370 2.869249 3.023503 2.706580 2.584907 10 H 2.373305 3.549830 3.852044 3.355161 2.486856 11 C 2.947349 2.133743 2.695377 3.064090 3.703935 12 H 3.670767 2.396871 3.385141 3.930041 4.460465 13 C 2.833828 3.742797 3.392347 2.898976 2.968700 14 C 3.796737 2.837259 2.904589 3.418710 4.488193 15 O 4.867595 3.396597 3.483839 4.285001 5.626963 16 O 3.366152 4.816065 4.266801 3.473165 3.109548 17 O 3.730476 3.717509 3.329715 3.331390 4.125494 18 C 1.490438 2.513235 2.883113 2.495874 2.213792 19 H 2.110796 3.231270 3.433703 2.956788 2.603758 20 H 2.151598 3.294455 3.835088 3.396540 2.492481 21 C 2.518638 1.484721 2.496004 2.895971 3.508098 22 H 3.279000 2.114765 3.001408 3.503811 4.238165 23 H 3.262601 2.142984 3.378084 3.815763 4.135952 6 7 8 9 10 6 H 0.000000 7 H 2.497861 0.000000 8 H 4.302988 2.510646 0.000000 9 C 3.624977 3.843581 3.384206 0.000000 10 H 4.344690 4.782432 4.045992 1.094986 0.000000 11 C 2.526528 3.359017 3.879420 1.411631 2.240610 12 H 2.468226 4.048184 4.847490 2.244513 2.712072 13 C 4.440888 3.904217 3.098384 1.487847 2.254169 14 C 2.966458 3.090704 3.916867 2.328457 3.354747 15 O 3.143824 3.324169 4.710186 3.536711 4.543349 16 O 5.585224 4.715273 3.334899 2.502715 2.934219 17 O 4.121267 3.481944 3.475896 2.355393 3.345313 18 C 3.505392 3.978735 3.475660 2.728711 2.627145 19 H 4.186226 4.459247 3.797635 3.798694 3.645441 20 H 4.180476 4.934149 4.315030 2.746565 2.215632 21 C 2.202605 3.474184 3.993199 3.044612 3.261582 22 H 2.568998 3.837850 4.541618 4.150544 4.337778 23 H 2.498733 4.299326 4.911717 3.155577 3.198830 11 12 13 14 15 11 C 0.000000 12 H 1.097083 0.000000 13 C 2.333194 3.350650 0.000000 14 C 1.490842 2.247271 2.277243 0.000000 15 O 2.504971 2.929338 3.402293 1.219557 0.000000 16 O 3.541461 4.536611 1.220090 3.403643 4.431804 17 O 2.363948 3.342052 1.401792 1.412234 2.235866 18 C 3.125382 3.411011 3.894321 4.348275 5.339262 19 H 4.211724 4.474843 4.840368 5.362658 6.304509 20 H 3.317640 3.432514 4.054641 4.694728 5.756305 21 C 2.702636 2.670489 4.284025 3.895984 4.639805 22 H 3.761818 3.644453 5.330543 4.842192 5.446011 23 H 2.650909 2.194125 4.554220 4.003520 4.713354 16 17 18 19 20 16 O 0.000000 17 O 2.225148 0.000000 18 C 4.612935 4.690821 0.000000 19 H 5.427522 5.653850 1.125409 0.000000 20 H 4.717657 5.010029 1.122033 1.811632 0.000000 21 C 5.268456 4.666788 1.519411 2.169932 2.167821 22 H 6.277320 5.653684 2.168844 2.264960 2.877271 23 H 5.603925 4.922245 2.169316 2.920354 2.266939 21 22 23 21 C 0.000000 22 H 1.125220 0.000000 23 H 1.122457 1.807662 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 1.339383 1.342169 0.303390 2 6 0 1.273908 -1.367449 0.286218 3 6 0 0.840833 -0.710036 1.432206 4 6 0 0.868149 0.685252 1.444944 5 1 0 1.210900 2.431805 0.198746 6 1 0 1.110389 -2.453515 0.185729 7 1 0 0.340665 -1.262982 2.242296 8 1 0 0.382022 1.247282 2.256790 9 6 0 -0.251247 0.682455 -1.019304 10 1 0 0.212502 1.312902 -1.785116 11 6 0 -0.293729 -0.728521 -1.012684 12 1 0 0.086581 -1.396224 -1.795709 13 6 0 -1.433417 1.160138 -0.252506 14 6 0 -1.504045 -1.115928 -0.233158 15 8 0 -2.019411 -2.174178 0.085941 16 8 0 -1.889192 2.255392 0.032639 17 8 0 -2.160297 0.053859 0.208813 18 6 0 2.427932 0.720955 -0.503181 19 1 0 3.400799 1.043387 -0.038302 20 1 0 2.407384 1.120974 -1.551285 21 6 0 2.366599 -0.796741 -0.541257 22 1 0 3.336466 -1.217594 -0.156081 23 1 0 2.257307 -1.140373 -1.604216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611933 0.8568415 0.6507760 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 468.7628161055 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.000663 -0.000597 0.016120 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) = -0.510220271399E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005445992 -0.003085328 0.001058662 2 6 -0.001558486 -0.007902387 -0.000834446 3 6 -0.004608607 0.005031413 0.000088715 4 6 0.003927906 0.000314543 -0.002493132 5 1 -0.000340737 -0.000501743 -0.000045671 6 1 -0.000268361 -0.000407788 0.000636692 7 1 0.000075409 0.000079715 0.000168283 8 1 0.000282582 -0.000021748 0.000248565 9 6 0.003524665 0.002547753 0.000333971 10 1 -0.001492141 -0.001832409 -0.001090405 11 6 -0.000107397 0.000936314 0.000402570 12 1 -0.001064851 0.002366655 -0.000744623 13 6 0.003760137 0.000927920 -0.000562857 14 6 -0.000144102 0.002270063 -0.000492233 15 8 -0.000573588 -0.001005832 -0.000020151 16 8 0.000229079 0.003032845 -0.001625524 17 8 -0.003334193 -0.005849805 0.002983320 18 6 -0.000341931 0.002385004 -0.001341525 19 1 0.001559438 -0.000184425 0.000137770 20 1 0.000747693 0.001401339 0.000255816 21 6 0.003281042 0.000221717 0.001369062 22 1 0.000949641 -0.000107252 0.000300440 23 1 0.000942795 -0.000616566 0.001266702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007902387 RMS 0.002176820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005883626 RMS 0.001542130 Search for a saddle point. Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.27282 -0.00151 0.00175 0.00935 0.00982 Eigenvalues --- 0.01325 0.01562 0.01782 0.02005 0.02222 Eigenvalues --- 0.02427 0.02511 0.02863 0.03042 0.03646 Eigenvalues --- 0.04077 0.04357 0.04680 0.04978 0.05461 Eigenvalues --- 0.06265 0.06710 0.07748 0.08449 0.09322 Eigenvalues --- 0.09549 0.09948 0.10712 0.11328 0.11427 Eigenvalues --- 0.12212 0.15053 0.15552 0.16414 0.16931 Eigenvalues --- 0.19450 0.19602 0.22397 0.24817 0.26014 Eigenvalues --- 0.28419 0.31138 0.32228 0.33491 0.34985 Eigenvalues --- 0.35469 0.35989 0.36371 0.37344 0.39466 Eigenvalues --- 0.40663 0.40835 0.41109 0.42954 0.45891 Eigenvalues --- 0.48090 0.49286 0.51890 0.59081 0.68984 Eigenvalues --- 0.95641 0.97593 1.22256 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R13 1 0.27916 -0.25345 -0.23950 0.23191 0.21656 R4 A16 A20 R7 D29 1 -0.21619 0.20579 0.20040 0.19305 0.18956 RFO step: Lambda0=1.167719968D-04 Lambda=-1.74482462D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.08812731 RMS(Int)= 0.00379947 Iteration 2 RMS(Cart)= 0.00705950 RMS(Int)= 0.00120311 Iteration 3 RMS(Cart)= 0.00002986 RMS(Int)= 0.00120299 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64342 -0.00343 0.00000 -0.01844 -0.01853 2.62489 R2 2.08279 -0.00041 0.00000 0.00088 0.00088 2.08367 R3 2.81652 0.00173 0.00000 0.00234 0.00231 2.81883 R4 2.62735 0.00538 0.00000 0.00647 0.00648 2.63383 R5 2.08417 0.00065 0.00000 0.00043 0.00043 2.08460 R6 2.80572 0.00582 0.00000 0.02470 0.02479 2.83051 R7 2.63733 -0.00008 0.00000 0.00451 0.00442 2.64175 R8 2.08056 -0.00004 0.00000 -0.00086 -0.00086 2.07970 R9 2.07981 -0.00027 0.00000 0.00052 0.00052 2.08033 R10 2.06922 -0.00277 0.00000 -0.01086 -0.00984 2.05938 R11 2.66760 0.00026 0.00000 -0.01263 -0.01067 2.65692 R12 2.81162 0.00003 0.00000 -0.00378 -0.00375 2.80787 R13 4.18694 -0.00057 0.00000 -0.13808 -0.13816 4.04878 R14 2.07319 -0.00060 0.00000 -0.00569 -0.00474 2.06845 R15 2.81728 0.00014 0.00000 0.00677 0.00694 2.82422 R16 4.14629 -0.00052 0.00000 0.22245 0.22217 4.36846 R17 2.30564 0.00323 0.00000 0.00183 0.00183 2.30747 R18 2.64900 0.00588 0.00000 0.04909 0.04876 2.69776 R19 2.30463 0.00109 0.00000 0.00312 0.00312 2.30775 R20 2.66874 -0.00212 0.00000 -0.02923 -0.02942 2.63931 R21 2.12671 0.00044 0.00000 -0.00116 -0.00116 2.12556 R22 2.12034 0.00099 0.00000 0.00608 0.00522 2.12556 R23 2.87127 0.00265 0.00000 0.01116 0.00962 2.88089 R24 2.12636 0.00050 0.00000 -0.00227 -0.00227 2.12409 R25 2.12114 -0.00110 0.00000 -0.00424 -0.00443 2.11670 A1 2.09727 -0.00125 0.00000 -0.00564 -0.00546 2.09181 A2 2.08510 0.00198 0.00000 0.02207 0.02204 2.10714 A3 2.03289 -0.00083 0.00000 -0.01152 -0.01175 2.02113 A4 2.08811 0.00095 0.00000 -0.00308 -0.00323 2.08488 A5 2.10234 -0.00195 0.00000 -0.00383 -0.00403 2.09831 A6 2.02290 0.00094 0.00000 -0.00902 -0.00962 2.01328 A7 2.06481 -0.00100 0.00000 -0.00432 -0.00489 2.05991 A8 2.10657 0.00040 0.00000 0.00185 0.00210 2.10867 A9 2.09935 0.00052 0.00000 0.00027 0.00040 2.09975 A10 2.05856 0.00180 0.00000 0.00813 0.00754 2.06610 A11 2.10709 -0.00079 0.00000 0.00143 0.00171 2.10880 A12 2.10439 -0.00095 0.00000 -0.01088 -0.01069 2.09370 A13 2.20374 0.00100 0.00000 0.02641 0.02808 2.23182 A14 2.10842 -0.00058 0.00000 -0.00876 -0.01131 2.09711 A15 1.86981 -0.00047 0.00000 0.00754 0.00688 1.87669 A16 1.87116 -0.00330 0.00000 0.05688 0.05659 1.92775 A17 2.20751 -0.00070 0.00000 0.00252 0.00371 2.21122 A18 1.86149 0.00125 0.00000 -0.00004 -0.00055 1.86094 A19 2.09032 -0.00085 0.00000 -0.01691 -0.01744 2.07288 A20 1.78206 0.00191 0.00000 -0.07079 -0.07371 1.70835 A21 2.35388 -0.00099 0.00000 -0.00081 -0.00078 2.35309 A22 1.90523 -0.00074 0.00000 -0.01229 -0.01242 1.89281 A23 2.02398 0.00173 0.00000 0.01294 0.01297 2.03695 A24 2.35374 -0.00018 0.00000 -0.00842 -0.00857 2.34516 A25 1.90249 0.00033 0.00000 0.00918 0.00916 1.91165 A26 2.02696 -0.00016 0.00000 -0.00077 -0.00090 2.02606 A27 1.88573 -0.00038 0.00000 -0.00476 -0.00523 1.88050 A28 1.86336 0.00162 0.00000 0.01741 0.01661 1.87996 A29 1.92148 0.00073 0.00000 -0.00524 -0.00372 1.91776 A30 1.98276 -0.00163 0.00000 -0.01608 -0.01631 1.96645 A31 1.87502 -0.00107 0.00000 -0.00163 -0.00083 1.87418 A32 1.90861 -0.00027 0.00000 -0.00361 -0.00174 1.90687 A33 1.90918 0.00064 0.00000 0.00983 0.00682 1.91600 A34 1.71895 -0.00045 0.00000 0.03158 0.02868 1.74763 A35 1.98198 0.00050 0.00000 0.01034 0.01021 1.99219 A36 1.87528 0.00023 0.00000 -0.01457 -0.01543 1.85985 A37 1.91606 -0.00105 0.00000 0.00110 0.00235 1.91842 A38 1.90734 0.00001 0.00000 0.00903 0.01076 1.91809 A39 1.91077 0.00015 0.00000 -0.02051 -0.02324 1.88753 A40 1.86878 0.00014 0.00000 0.01545 0.01648 1.88526 A41 1.78716 -0.00573 0.00000 -0.02784 -0.03079 1.75637 D1 2.94985 -0.00021 0.00000 0.01758 0.01681 2.96666 D2 -0.01924 -0.00052 0.00000 0.02727 0.02708 0.00783 D3 -0.59277 -0.00068 0.00000 0.02889 0.02813 -0.56464 D4 2.72132 -0.00098 0.00000 0.03858 0.03840 2.75971 D5 -1.50692 0.00076 0.00000 -0.00466 -0.00509 -1.51200 D6 2.74620 0.00075 0.00000 -0.00972 -0.01145 2.73475 D7 0.59831 0.00054 0.00000 -0.00701 -0.00596 0.59234 D8 1.24807 0.00019 0.00000 0.00720 0.00681 1.25488 D9 -0.78200 0.00017 0.00000 0.00214 0.00045 -0.78155 D10 -2.92989 -0.00004 0.00000 0.00485 0.00594 -2.92396 D11 -2.96814 0.00029 0.00000 -0.04697 -0.04623 -3.01437 D12 0.00500 -0.00020 0.00000 -0.06176 -0.06155 -0.05655 D13 0.58214 0.00024 0.00000 -0.00044 0.00042 0.58256 D14 -2.72791 -0.00025 0.00000 -0.01523 -0.01490 -2.74280 D15 -0.52695 0.00027 0.00000 0.02414 0.02318 -0.50377 D16 1.58445 0.00076 0.00000 0.03185 0.03228 1.61673 D17 -2.67226 0.00050 0.00000 0.04267 0.04445 -2.62781 D18 3.00875 0.00019 0.00000 0.06773 0.06664 3.07538 D19 -1.16304 0.00068 0.00000 0.07544 0.07574 -1.08731 D20 0.86343 0.00042 0.00000 0.08626 0.08791 0.95134 D21 -0.00713 -0.00102 0.00000 -0.03427 -0.03423 -0.04137 D22 2.96224 -0.00071 0.00000 -0.04269 -0.04315 2.91910 D23 -2.98100 -0.00053 0.00000 -0.01971 -0.01917 -3.00016 D24 -0.01162 -0.00021 0.00000 -0.02812 -0.02808 -0.03970 D25 -1.26444 -0.00091 0.00000 -0.06819 -0.06567 -1.33011 D26 2.40726 -0.00063 0.00000 -0.13135 -0.12910 2.27816 D27 -0.05676 -0.00042 0.00000 -0.10016 -0.10009 -0.15684 D28 -2.67413 0.00030 0.00000 -0.06674 -0.06733 -2.74146 D29 2.61307 -0.00076 0.00000 -0.04903 -0.04855 2.56452 D30 -0.00431 -0.00004 0.00000 -0.01560 -0.01579 -0.02010 D31 -0.41755 -0.00009 0.00000 0.11788 0.11801 -0.29954 D32 2.70743 0.00029 0.00000 0.10509 0.10478 2.81221 D33 -3.11840 -0.00028 0.00000 0.05900 0.05891 -3.05949 D34 0.00658 0.00010 0.00000 0.04621 0.04568 0.05226 D35 -0.32773 0.00470 0.00000 0.12488 0.12720 -0.20053 D36 1.21942 0.00172 0.00000 -0.07829 -0.07913 1.14029 D37 -2.50744 0.00146 0.00000 -0.11020 -0.10995 -2.61739 D38 -3.14118 -0.00048 0.00000 -0.04891 -0.04839 3.09362 D39 0.00074 -0.00005 0.00000 -0.01964 -0.02004 -0.01930 D40 0.48250 0.00019 0.00000 -0.02470 -0.02577 0.45673 D41 -2.65876 0.00062 0.00000 0.00458 0.00258 -2.65618 D42 0.41609 0.00261 0.00000 0.16009 0.15764 0.57373 D43 -0.00609 -0.00013 0.00000 -0.05841 -0.05793 -0.06403 D44 3.12241 0.00015 0.00000 -0.06859 -0.06853 3.05387 D45 0.00339 0.00011 0.00000 0.04867 0.04853 0.05192 D46 -3.13795 0.00045 0.00000 0.07179 0.07110 -3.06685 D47 -0.62509 0.00316 0.00000 -0.06325 -0.06583 -0.69092 D48 -2.64784 0.00145 0.00000 -0.08026 -0.08313 -2.73097 D49 1.56532 0.00203 0.00000 -0.08043 -0.08434 1.48098 D50 -0.04914 0.00040 0.00000 -0.01471 -0.01477 -0.06391 D51 -2.14244 -0.00024 0.00000 -0.00931 -0.00948 -2.15191 D52 2.09908 -0.00050 0.00000 -0.02137 -0.02202 2.07707 D53 2.03041 0.00120 0.00000 -0.00553 -0.00547 2.02494 D54 -0.06289 0.00057 0.00000 -0.00013 -0.00018 -0.06307 D55 -2.10456 0.00031 0.00000 -0.01219 -0.01272 -2.11727 D56 -2.20376 0.00013 0.00000 -0.00390 -0.00353 -2.20729 D57 1.98613 -0.00051 0.00000 0.00150 0.00176 1.98789 D58 -0.05554 -0.00077 0.00000 -0.01057 -0.01078 -0.06632 D59 0.52135 0.00166 0.00000 -0.08259 -0.08027 0.44108 D60 -1.66544 0.00165 0.00000 -0.08226 -0.07882 -1.74426 D61 2.55193 0.00147 0.00000 -0.09070 -0.08817 2.46377 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.389627 0.001800 NO RMS Displacement 0.089312 0.001200 NO Predicted change in Energy=-8.567430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872568 6.355116 -1.595413 2 6 0 -4.315819 4.026725 -0.274350 3 6 0 -5.353788 4.954500 -0.340892 4 6 0 -5.129633 6.141539 -1.044432 5 1 0 -3.713723 7.196029 -2.290700 6 1 0 -4.503227 3.033921 0.168480 7 1 0 -6.368398 4.690379 -0.006273 8 1 0 -5.975875 6.798234 -1.298456 9 6 0 -3.943040 4.695607 -3.054218 10 1 0 -2.935830 4.977240 -3.360533 11 6 0 -4.341795 3.543687 -2.353603 12 1 0 -3.721123 2.673107 -2.119185 13 6 0 -5.119753 5.184103 -3.818745 14 6 0 -5.788143 3.332869 -2.665378 15 8 0 -6.610169 2.479894 -2.368626 16 8 0 -5.309600 6.078824 -4.627705 17 8 0 -6.237125 4.351219 -3.509211 18 6 0 -2.648272 5.822479 -0.930247 19 1 0 -2.312012 6.582932 -0.172746 20 1 0 -1.821164 5.710831 -1.684299 21 6 0 -2.892084 4.489987 -0.230870 22 1 0 -2.614757 4.571656 0.855333 23 1 0 -2.226363 3.721956 -0.701609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713500 0.000000 3 C 2.393650 1.393762 0.000000 4 C 1.389032 2.393274 1.397954 0.000000 5 H 1.102629 3.804297 3.393526 2.161003 0.000000 6 H 3.813054 1.103122 2.161373 3.394234 4.898369 7 H 3.394979 2.173794 1.100529 2.172137 4.306296 8 H 2.169893 3.389077 2.168704 1.100864 2.502023 9 C 2.210666 2.883406 3.069099 2.745535 2.624434 10 H 2.427276 3.511749 3.868497 3.395981 2.583154 11 C 2.949434 2.134782 2.658106 3.013877 3.706485 12 H 3.722158 2.364183 3.321546 3.894742 4.526179 13 C 2.805342 3.814258 3.493271 2.934892 2.891312 14 C 3.734733 2.892437 2.867331 3.309037 4.400864 15 O 4.807250 3.470261 3.437131 4.165707 5.535105 16 O 3.366926 4.914307 4.432022 3.588338 3.042460 17 O 3.642712 3.776379 3.344021 3.241437 3.993153 18 C 1.491660 2.536858 2.901818 2.504394 2.207409 19 H 2.123963 3.249580 3.454341 2.982224 2.612741 20 H 2.152037 3.323774 3.854376 3.397191 2.480990 21 C 2.510384 1.497840 2.507561 2.897608 3.498664 22 H 3.281612 2.113468 3.013274 3.521114 4.241767 23 H 3.231471 2.154358 3.380838 3.794850 4.099589 6 7 8 9 10 6 H 0.000000 7 H 2.500651 0.000000 8 H 4.300075 2.503371 0.000000 9 C 3.668894 3.895171 3.411181 0.000000 10 H 4.322864 4.807898 4.100007 1.089779 0.000000 11 C 2.578143 3.306355 3.791521 1.405982 2.246268 12 H 2.444439 3.942315 4.772230 2.239205 2.732520 13 C 4.571799 4.042007 3.112911 1.485862 2.241043 14 C 3.125881 3.041442 3.729943 2.326512 3.364950 15 O 3.344108 3.244289 4.493957 3.534543 4.552074 16 O 5.738036 4.940291 3.470644 2.501328 2.907576 17 O 4.274001 3.521766 3.308107 2.363990 3.363415 18 C 3.524785 3.996839 3.487207 2.730845 2.589094 19 H 4.184894 4.479257 3.838941 3.811185 3.623450 20 H 4.218068 4.953225 4.311953 2.722079 2.142521 21 C 2.208028 3.489321 3.997188 3.019615 3.167668 22 H 2.530358 3.853087 4.570949 4.130894 4.247483 23 H 2.532697 4.310196 4.886568 3.070788 3.024725 11 12 13 14 15 11 C 0.000000 12 H 1.094575 0.000000 13 C 2.332986 3.339127 0.000000 14 C 1.494514 2.237451 2.281242 0.000000 15 O 2.505474 2.906223 3.411294 1.221210 0.000000 16 O 3.540496 4.518279 1.221059 3.408812 4.443784 17 O 2.362163 3.328438 1.427594 1.396665 2.223050 18 C 3.175981 3.533147 3.854758 4.366650 5.379445 19 H 4.255958 4.589222 4.809724 5.372115 6.334901 20 H 3.390879 3.609257 3.964088 4.728017 5.817372 21 C 2.739186 2.748471 4.279854 3.956376 4.736520 22 H 3.786377 3.698147 5.338267 4.899019 5.543707 23 H 2.689966 2.311691 4.497345 4.085836 4.851743 16 17 18 19 20 16 O 0.000000 17 O 2.257422 0.000000 18 C 4.562848 4.657846 0.000000 19 H 5.393174 5.614184 1.124797 0.000000 20 H 4.579110 4.967853 1.124797 1.812812 0.000000 21 C 5.263169 4.685731 1.524502 2.172621 2.179400 22 H 6.292650 5.676212 2.180362 2.278998 2.894346 23 H 5.520454 4.936072 2.154641 2.910707 2.255103 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.120112 1.815739 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 1.268268 1.307247 0.466871 2 6 0 1.361199 -1.384167 0.134093 3 6 0 0.889283 -0.886112 1.347275 4 6 0 0.818812 0.501134 1.504937 5 1 0 1.074618 2.392462 0.491340 6 1 0 1.313879 -2.468636 -0.062290 7 1 0 0.422870 -1.553593 2.087607 8 1 0 0.262919 0.930573 2.352561 9 6 0 -0.262393 0.705822 -1.010428 10 1 0 0.224432 1.370686 -1.723573 11 6 0 -0.295936 -0.699688 -1.024651 12 1 0 0.048286 -1.354002 -1.831794 13 6 0 -1.443363 1.173821 -0.239667 14 6 0 -1.494734 -1.106824 -0.230488 15 8 0 -2.015917 -2.177349 0.040986 16 8 0 -1.927611 2.265480 0.014833 17 8 0 -2.137514 0.031403 0.261393 18 6 0 2.395688 0.868409 -0.405707 19 1 0 3.354961 1.181538 0.091198 20 1 0 2.341600 1.398754 -1.396149 21 6 0 2.413765 -0.639641 -0.628344 22 1 0 3.403529 -1.062376 -0.304184 23 1 0 2.297701 -0.831701 -1.725747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558747 0.8531306 0.6478052 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 468.2147659370 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 -0.031650 0.000351 -0.010077 Ang= -3.81 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) = -0.498135412247E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001418372 0.003454177 0.001516235 2 6 0.001155627 0.004661592 0.005549294 3 6 0.001663121 -0.003201558 -0.000378640 4 6 0.001722809 0.001545539 -0.001859740 5 1 -0.000239544 -0.000866166 -0.001065199 6 1 0.000084683 -0.000711339 -0.002300568 7 1 0.000077695 -0.000069641 0.000278733 8 1 0.000328336 0.000723374 0.000625977 9 6 -0.004203019 0.000805564 -0.000694963 10 1 0.001416206 -0.001596916 -0.000403829 11 6 0.002228521 -0.002371835 -0.004732897 12 1 0.001470753 0.001293010 0.000934661 13 6 -0.006461646 -0.004433337 0.002046154 14 6 0.000377560 -0.003227833 0.003483634 15 8 -0.000018207 -0.001124230 0.001688491 16 8 -0.001831258 -0.003774442 0.003999121 17 8 0.007582318 0.012492857 -0.009253052 18 6 -0.005153141 -0.002180590 0.000263949 19 1 0.000628637 0.000267785 -0.000504078 20 1 -0.000352372 0.001221338 0.002234583 21 6 -0.004302141 -0.000329442 -0.003054971 22 1 0.001840667 0.000389600 -0.000266600 23 1 0.000566025 -0.002967509 0.001893704 ------------------------------------------------------------------- Cartesian Forces: Max 0.012492857 RMS 0.003116851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011733259 RMS 0.001954522 Search for a saddle point. Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 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 --- -0.27800 0.00024 0.00433 0.00743 0.00986 Eigenvalues --- 0.01322 0.01522 0.01753 0.02002 0.02192 Eigenvalues --- 0.02415 0.02493 0.02851 0.03046 0.03695 Eigenvalues --- 0.04094 0.04382 0.04689 0.04955 0.05491 Eigenvalues --- 0.06284 0.06743 0.07850 0.08459 0.09317 Eigenvalues --- 0.09487 0.09898 0.10717 0.11328 0.11449 Eigenvalues --- 0.12203 0.15135 0.15668 0.16436 0.16957 Eigenvalues --- 0.19502 0.19912 0.22614 0.25441 0.26037 Eigenvalues --- 0.28659 0.31243 0.32286 0.33560 0.35017 Eigenvalues --- 0.35600 0.36040 0.36390 0.37454 0.39542 Eigenvalues --- 0.40672 0.40846 0.41195 0.42948 0.45957 Eigenvalues --- 0.48124 0.49441 0.51913 0.59162 0.69060 Eigenvalues --- 0.95672 0.97686 1.23298 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 A34 1 0.28181 -0.25575 -0.23989 0.22537 0.22285 R4 R16 R13 R7 D29 1 -0.21543 0.21274 0.20791 0.19420 0.19319 RFO step: Lambda0=2.607122940D-04 Lambda=-2.75031919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05815157 RMS(Int)= 0.00202953 Iteration 2 RMS(Cart)= 0.00309419 RMS(Int)= 0.00060905 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00060904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62489 -0.00232 0.00000 0.00675 0.00672 2.63161 R2 2.08367 -0.00002 0.00000 -0.00041 -0.00041 2.08326 R3 2.81883 -0.00227 0.00000 -0.00350 -0.00351 2.81532 R4 2.63383 -0.00166 0.00000 0.00017 0.00018 2.63401 R5 2.08460 -0.00030 0.00000 -0.00073 -0.00073 2.08387 R6 2.83051 -0.00327 0.00000 -0.01092 -0.01089 2.81962 R7 2.64175 0.00231 0.00000 -0.00157 -0.00159 2.64016 R8 2.07970 0.00003 0.00000 0.00027 0.00027 2.07996 R9 2.08033 0.00003 0.00000 -0.00036 -0.00036 2.07997 R10 2.05938 0.00167 0.00000 0.00336 0.00378 2.06317 R11 2.65692 -0.00127 0.00000 0.00306 0.00401 2.66093 R12 2.80787 -0.00066 0.00000 0.00355 0.00357 2.81145 R13 4.04878 0.00195 0.00000 0.13597 0.13560 4.18437 R14 2.06845 -0.00057 0.00000 -0.00444 -0.00401 2.06443 R15 2.82422 -0.00014 0.00000 -0.00589 -0.00579 2.81843 R16 4.36846 0.00033 0.00000 -0.12915 -0.12893 4.23954 R17 2.30747 -0.00513 0.00000 -0.00071 -0.00071 2.30676 R18 2.69776 -0.01173 0.00000 -0.03670 -0.03691 2.66086 R19 2.30775 0.00121 0.00000 -0.00133 -0.00133 2.30642 R20 2.63931 0.00647 0.00000 0.02519 0.02504 2.66436 R21 2.12556 0.00003 0.00000 0.00198 0.00198 2.12754 R22 2.12556 -0.00131 0.00000 -0.00246 -0.00293 2.12263 R23 2.88089 -0.00042 0.00000 -0.00085 -0.00155 2.87934 R24 2.12409 0.00022 0.00000 0.00283 0.00283 2.12692 R25 2.11670 0.00317 0.00000 0.00362 0.00363 2.12033 A1 2.09181 0.00072 0.00000 0.00290 0.00297 2.09479 A2 2.10714 -0.00191 0.00000 -0.01729 -0.01729 2.08985 A3 2.02113 0.00124 0.00000 0.01000 0.00985 2.03098 A4 2.08488 0.00024 0.00000 0.00443 0.00429 2.08917 A5 2.09831 0.00009 0.00000 -0.00024 -0.00041 2.09790 A6 2.01328 0.00004 0.00000 0.01022 0.00991 2.02319 A7 2.05991 0.00085 0.00000 0.00424 0.00400 2.06392 A8 2.10867 -0.00047 0.00000 -0.00258 -0.00248 2.10619 A9 2.09975 -0.00033 0.00000 0.00007 0.00012 2.09987 A10 2.06610 -0.00057 0.00000 -0.00251 -0.00277 2.06333 A11 2.10880 -0.00006 0.00000 -0.00130 -0.00119 2.10761 A12 2.09370 0.00064 0.00000 0.00539 0.00546 2.09916 A13 2.23182 -0.00261 0.00000 -0.02520 -0.02420 2.20762 A14 2.09711 0.00216 0.00000 0.01352 0.01166 2.10877 A15 1.87669 0.00044 0.00000 -0.00618 -0.00637 1.87032 A16 1.92775 0.00254 0.00000 -0.05540 -0.05508 1.87266 A17 2.21122 0.00146 0.00000 -0.00382 -0.00346 2.20776 A18 1.86094 -0.00138 0.00000 0.00359 0.00324 1.86418 A19 2.07288 0.00079 0.00000 0.01687 0.01662 2.08950 A20 1.70835 0.00046 0.00000 0.06299 0.06165 1.77000 A21 2.35309 0.00164 0.00000 0.00010 0.00005 2.35315 A22 1.89281 0.00244 0.00000 0.01043 0.01045 1.90327 A23 2.03695 -0.00409 0.00000 -0.01024 -0.01028 2.02666 A24 2.34516 -0.00085 0.00000 0.00490 0.00481 2.34997 A25 1.91165 -0.00163 0.00000 -0.00867 -0.00854 1.90312 A26 2.02606 0.00249 0.00000 0.00401 0.00393 2.02999 A27 1.88050 0.00018 0.00000 0.00306 0.00287 1.88337 A28 1.87996 -0.00165 0.00000 -0.00056 -0.00097 1.87899 A29 1.91776 -0.00036 0.00000 -0.00041 0.00044 1.91819 A30 1.96645 0.00292 0.00000 0.01378 0.01359 1.98004 A31 1.87418 -0.00035 0.00000 -0.01645 -0.01622 1.85796 A32 1.90687 0.00058 0.00000 -0.00117 -0.00031 1.90657 A33 1.91600 -0.00129 0.00000 0.00323 0.00169 1.91769 A34 1.74763 0.00399 0.00000 -0.01942 -0.02013 1.72749 A35 1.99219 -0.00152 0.00000 -0.00933 -0.00923 1.98296 A36 1.85985 0.00035 0.00000 0.01723 0.01681 1.87666 A37 1.91842 0.00247 0.00000 -0.00107 -0.00072 1.91769 A38 1.91809 0.00019 0.00000 -0.01111 -0.01040 1.90769 A39 1.88753 -0.00006 0.00000 0.02675 0.02557 1.91310 A40 1.88526 -0.00144 0.00000 -0.02443 -0.02374 1.86151 A41 1.75637 0.00680 0.00000 0.01149 0.00959 1.76596 D1 2.96666 -0.00027 0.00000 -0.00980 -0.01018 2.95648 D2 0.00783 -0.00044 0.00000 -0.02022 -0.02033 -0.01249 D3 -0.56464 0.00015 0.00000 -0.02059 -0.02094 -0.58558 D4 2.75971 -0.00003 0.00000 -0.03101 -0.03109 2.72863 D5 -1.51200 -0.00079 0.00000 0.00497 0.00471 -1.50729 D6 2.73475 0.00075 0.00000 0.02513 0.02432 2.75906 D7 0.59234 0.00063 0.00000 0.01164 0.01215 0.60450 D8 1.25488 -0.00047 0.00000 -0.00661 -0.00685 1.24803 D9 -0.78155 0.00108 0.00000 0.01355 0.01275 -0.76880 D10 -2.92396 0.00096 0.00000 0.00006 0.00059 -2.92337 D11 -3.01437 0.00084 0.00000 0.03909 0.03942 -2.97495 D12 -0.05655 0.00113 0.00000 0.04971 0.04980 -0.00675 D13 0.58256 -0.00009 0.00000 0.00080 0.00120 0.58376 D14 -2.74280 0.00020 0.00000 0.01142 0.01158 -2.73122 D15 -0.50377 0.00049 0.00000 -0.00966 -0.01007 -0.51383 D16 1.61673 0.00003 0.00000 -0.01728 -0.01714 1.59958 D17 -2.62781 -0.00021 0.00000 -0.03713 -0.03631 -2.66411 D18 3.07538 -0.00045 0.00000 -0.04515 -0.04562 3.02976 D19 -1.08731 -0.00091 0.00000 -0.05277 -0.05270 -1.14001 D20 0.95134 -0.00115 0.00000 -0.07262 -0.07186 0.87948 D21 -0.04137 0.00065 0.00000 0.01987 0.01990 -0.02147 D22 2.91910 0.00075 0.00000 0.02949 0.02928 2.94838 D23 -3.00016 0.00037 0.00000 0.00960 0.00985 -2.99032 D24 -0.03970 0.00047 0.00000 0.01922 0.01923 -0.02048 D25 -1.33011 0.00085 0.00000 0.02202 0.02360 -1.30652 D26 2.27816 0.00067 0.00000 0.07369 0.07518 2.35334 D27 -0.15684 0.00102 0.00000 0.08648 0.08660 -0.07025 D28 -2.74146 -0.00064 0.00000 0.05003 0.04983 -2.69164 D29 2.56452 0.00168 0.00000 0.04503 0.04541 2.60992 D30 -0.02010 0.00002 0.00000 0.00858 0.00864 -0.01147 D31 -0.29954 -0.00096 0.00000 -0.08638 -0.08645 -0.38599 D32 2.81221 -0.00100 0.00000 -0.07342 -0.07386 2.73835 D33 -3.05949 -0.00024 0.00000 -0.03813 -0.03813 -3.09762 D34 0.05226 -0.00027 0.00000 -0.02518 -0.02554 0.02672 D35 -0.20053 -0.00343 0.00000 -0.06467 -0.06319 -0.26372 D36 1.14029 -0.00038 0.00000 0.05921 0.05937 1.19966 D37 -2.61739 0.00092 0.00000 0.09485 0.09562 -2.52177 D38 3.09362 0.00110 0.00000 0.02342 0.02372 3.11734 D39 -0.01930 0.00057 0.00000 0.01230 0.01201 -0.00729 D40 0.45673 -0.00074 0.00000 -0.00223 -0.00287 0.45386 D41 -2.65618 -0.00127 0.00000 -0.01335 -0.01458 -2.67077 D42 0.57373 -0.00169 0.00000 -0.11301 -0.11414 0.45959 D43 -0.06403 0.00066 0.00000 0.03258 0.03283 -0.03119 D44 3.05387 0.00072 0.00000 0.04299 0.04290 3.09677 D45 0.05192 -0.00073 0.00000 -0.02790 -0.02789 0.02403 D46 -3.06685 -0.00111 0.00000 -0.03682 -0.03725 -3.10410 D47 -0.69092 -0.00399 0.00000 0.04256 0.04123 -0.64969 D48 -2.73097 -0.00164 0.00000 0.05273 0.05119 -2.67978 D49 1.48098 -0.00142 0.00000 0.06191 0.05996 1.54094 D50 -0.06391 -0.00078 0.00000 0.00149 0.00142 -0.06248 D51 -2.15191 -0.00034 0.00000 -0.00637 -0.00651 -2.15842 D52 2.07707 0.00132 0.00000 0.01367 0.01325 2.09031 D53 2.02494 -0.00058 0.00000 0.00880 0.00878 2.03372 D54 -0.06307 -0.00015 0.00000 0.00094 0.00085 -0.06222 D55 -2.11727 0.00152 0.00000 0.02098 0.02060 -2.09667 D56 -2.20729 -0.00141 0.00000 -0.00994 -0.01003 -2.21733 D57 1.98789 -0.00097 0.00000 -0.01780 -0.01797 1.96992 D58 -0.06632 0.00069 0.00000 0.00224 0.00179 -0.06453 D59 0.44108 0.00099 0.00000 0.07308 0.07383 0.51491 D60 -1.74426 0.00131 0.00000 0.06738 0.06840 -1.67586 D61 2.46377 0.00192 0.00000 0.07934 0.08019 2.54396 Item Value Threshold Converged? Maximum Force 0.011733 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.258719 0.001800 NO RMS Displacement 0.057917 0.001200 NO Predicted change in Energy=-1.467035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840766 6.348508 -1.617065 2 6 0 -4.345374 4.037902 -0.282635 3 6 0 -5.362851 4.986736 -0.368050 4 6 0 -5.107176 6.169614 -1.066155 5 1 0 -3.656153 7.180006 -2.316951 6 1 0 -4.565325 3.035793 0.121622 7 1 0 -6.385717 4.744143 -0.041911 8 1 0 -5.930196 6.857971 -1.311686 9 6 0 -3.961603 4.736092 -3.067882 10 1 0 -2.968676 5.022222 -3.420315 11 6 0 -4.296672 3.556566 -2.375639 12 1 0 -3.625339 2.726708 -2.143049 13 6 0 -5.184384 5.186023 -3.786060 14 6 0 -5.736639 3.286707 -2.655092 15 8 0 -6.521849 2.407892 -2.337658 16 8 0 -5.446508 6.103115 -4.547837 17 8 0 -6.240663 4.302134 -3.493384 18 6 0 -2.646802 5.791844 -0.921302 19 1 0 -2.304949 6.554234 -0.166702 20 1 0 -1.802620 5.666304 -1.651563 21 6 0 -2.919245 4.470933 -0.212372 22 1 0 -2.648278 4.569776 0.875558 23 1 0 -2.256479 3.671612 -0.637553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715554 0.000000 3 C 2.393993 1.393859 0.000000 4 C 1.392587 2.395504 1.397111 0.000000 5 H 1.102411 3.806085 3.394328 2.165837 0.000000 6 H 3.810787 1.102735 2.163794 3.394886 4.893642 7 H 3.395861 2.172493 1.100670 2.171569 4.308103 8 H 2.172216 3.394612 2.171140 1.100674 2.507096 9 C 2.172408 2.896955 3.052115 2.715554 2.574861 10 H 2.402351 3.564999 3.879388 3.381089 2.519140 11 C 2.928861 2.148191 2.685617 3.033099 3.680085 12 H 3.666129 2.387220 3.358168 3.899890 4.456798 13 C 2.803787 3.781019 3.428463 2.893319 2.910281 14 C 3.747861 2.851046 2.874087 3.351432 4.427249 15 O 4.820364 3.408386 3.445732 4.215278 5.566481 16 O 3.350828 4.865136 4.327114 3.498811 3.056455 17 O 3.669840 3.737760 3.317672 3.265535 4.042998 18 C 1.489802 2.523757 2.886383 2.493417 2.212152 19 H 2.122406 3.241713 3.442144 2.968067 2.615514 20 H 2.149566 3.315306 3.845057 3.393540 2.483872 21 C 2.519455 1.492078 2.502299 2.898535 3.508755 22 H 3.286196 2.122366 3.014851 3.517941 4.245141 23 H 3.261163 2.150260 3.384041 3.814471 4.133799 6 7 8 9 10 6 H 0.000000 7 H 2.501805 0.000000 8 H 4.304217 2.507607 0.000000 9 C 3.664483 3.877228 3.385550 0.000000 10 H 4.363543 4.813223 4.072700 1.091780 0.000000 11 C 2.565091 3.349737 3.834015 1.408103 2.236754 12 H 2.471405 4.013043 4.803213 2.237412 2.707766 13 C 4.502966 3.956907 3.078014 1.487753 2.251657 14 C 3.024082 3.061722 3.820488 2.328489 3.355472 15 O 3.204731 3.278270 4.604983 3.536750 4.542235 16 O 5.655864 4.799196 3.358039 2.502791 2.929042 17 O 4.180747 3.482683 3.374685 2.358704 3.351083 18 C 3.516282 3.981267 3.474147 2.729674 2.634576 19 H 4.191880 4.465945 3.813877 3.803549 3.656993 20 H 4.206699 4.944304 4.309579 2.744533 2.214275 21 C 2.209245 3.481398 3.996532 3.051353 3.255344 22 H 2.568384 3.852351 4.559699 4.159712 4.331500 23 H 2.512247 4.307635 4.909535 3.153897 3.174136 11 12 13 14 15 11 C 0.000000 12 H 1.092451 0.000000 13 C 2.330762 3.343402 0.000000 14 C 1.491450 2.243518 2.278481 0.000000 15 O 2.504457 2.920494 3.406566 1.220506 0.000000 16 O 3.539136 4.527669 1.220685 3.405703 4.438009 17 O 2.363118 3.338456 1.408064 1.409917 2.236721 18 C 3.135863 3.441694 3.874684 4.339219 5.336026 19 H 4.222840 4.505478 4.823163 5.352131 6.299797 20 H 3.345979 3.493578 4.027788 4.705960 5.775733 21 C 2.722701 2.695997 4.291090 3.912414 4.663876 22 H 3.783396 3.669269 5.342497 4.863099 5.477504 23 H 2.682642 2.243466 4.558417 4.041055 4.762428 16 17 18 19 20 16 O 0.000000 17 O 2.232954 0.000000 18 C 4.592058 4.663762 0.000000 19 H 5.409921 5.623932 1.125844 0.000000 20 H 4.675161 4.994946 1.123248 1.801546 0.000000 21 C 5.277058 4.671761 1.523684 2.172461 2.178769 22 H 6.292411 5.662554 2.173053 2.267654 2.881640 23 H 5.601680 4.942373 2.174454 2.921226 2.283200 21 22 23 21 C 0.000000 22 H 1.125515 0.000000 23 H 1.122030 1.802695 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 1.279644 1.341162 0.363043 2 6 0 1.325233 -1.370864 0.232403 3 6 0 0.858004 -0.773959 1.402122 4 6 0 0.822137 0.621326 1.463871 5 1 0 1.106156 2.428235 0.304017 6 1 0 1.217995 -2.459623 0.094089 7 1 0 0.377093 -1.377332 2.187068 8 1 0 0.296015 1.126935 2.287908 9 6 0 -0.264879 0.699609 -1.023397 10 1 0 0.189109 1.345504 -1.777518 11 6 0 -0.283171 -0.708367 -1.028096 12 1 0 0.099964 -1.360516 -1.816359 13 6 0 -1.450498 1.151449 -0.246508 14 6 0 -1.476291 -1.126866 -0.237055 15 8 0 -1.976042 -2.200515 0.058176 16 8 0 -1.932394 2.237216 0.034488 17 8 0 -2.142866 0.023101 0.233180 18 6 0 2.403001 0.805017 -0.455571 19 1 0 3.365073 1.139957 0.023759 20 1 0 2.381877 1.263479 -1.480779 21 6 0 2.400279 -0.714548 -0.567487 22 1 0 3.386680 -1.116178 -0.203495 23 1 0 2.309690 -1.012634 -1.645397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584584 0.8595375 0.6517008 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 468.7842932810 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.018179 0.001235 -0.000021 Ang= 2.09 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) = -0.512891143917E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170973 0.000300261 0.000525236 2 6 0.000076708 0.000844922 0.001177913 3 6 0.000102672 -0.000027493 -0.000153462 4 6 -0.000123939 0.000047525 -0.000091373 5 1 -0.000020880 -0.000265077 -0.000180325 6 1 0.000044885 -0.000225233 -0.000780427 7 1 0.000025206 -0.000017840 0.000052146 8 1 0.000071039 0.000203240 0.000275137 9 6 -0.000393318 0.001354876 0.000349690 10 1 0.000338230 -0.000591550 -0.000809480 11 6 -0.000900521 -0.000611539 -0.000571283 12 1 0.001105182 0.000013835 0.000329044 13 6 0.000404332 0.000133110 -0.000405768 14 6 -0.000350697 0.000409897 -0.000386572 15 8 0.000032926 0.000590749 -0.000034273 16 8 0.000082542 0.000685539 0.000146581 17 8 -0.000162509 -0.002155286 0.000668271 18 6 0.000499915 -0.000944508 -0.000299521 19 1 -0.000209846 0.000020222 0.000047252 20 1 -0.000032929 0.000020959 0.000564933 21 6 -0.000852534 0.000491880 -0.000699818 22 1 0.000137090 0.000261948 -0.000084111 23 1 0.000297419 -0.000540437 0.000360209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155286 RMS 0.000537626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505288 RMS 0.000350306 Search for a saddle point. Step number 27 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 18 19 20 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27515 -0.00080 0.00420 0.00902 0.00964 Eigenvalues --- 0.01310 0.01491 0.01756 0.02022 0.02146 Eigenvalues --- 0.02316 0.02437 0.02866 0.03045 0.03682 Eigenvalues --- 0.04084 0.04359 0.04679 0.04943 0.05474 Eigenvalues --- 0.06262 0.06716 0.07771 0.08462 0.09324 Eigenvalues --- 0.09561 0.09942 0.10721 0.11359 0.11471 Eigenvalues --- 0.12210 0.15079 0.15620 0.16419 0.16960 Eigenvalues --- 0.19525 0.20102 0.22584 0.25683 0.26047 Eigenvalues --- 0.28645 0.31292 0.32251 0.33513 0.35010 Eigenvalues --- 0.35587 0.36059 0.36393 0.37486 0.39527 Eigenvalues --- 0.40668 0.40865 0.41143 0.42979 0.45947 Eigenvalues --- 0.48113 0.49394 0.51909 0.59122 0.69027 Eigenvalues --- 0.95699 0.97731 1.22360 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R13 1 0.27539 -0.25407 -0.23913 0.22606 0.22058 A16 R4 R16 R7 D36 1 0.21487 -0.21482 0.20912 0.19321 -0.19092 RFO step: Lambda0=5.068763833D-06 Lambda=-1.58131367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11524630 RMS(Int)= 0.01022227 Iteration 2 RMS(Cart)= 0.03350814 RMS(Int)= 0.00189280 Iteration 3 RMS(Cart)= 0.00062543 RMS(Int)= 0.00186984 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00186984 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 -0.00011 0.00000 -0.00282 -0.00269 2.62892 R2 2.08326 -0.00009 0.00000 -0.00031 -0.00031 2.08295 R3 2.81532 0.00001 0.00000 0.00971 0.00944 2.82476 R4 2.63401 -0.00008 0.00000 -0.00552 -0.00511 2.62890 R5 2.08387 -0.00009 0.00000 -0.00203 -0.00203 2.08184 R6 2.81962 -0.00023 0.00000 -0.00203 -0.00223 2.81739 R7 2.64016 -0.00017 0.00000 0.00194 0.00253 2.64269 R8 2.07996 0.00000 0.00000 -0.00027 -0.00027 2.07969 R9 2.07997 0.00001 0.00000 0.00004 0.00004 2.08001 R10 2.06317 0.00046 0.00000 0.00496 0.00637 2.06953 R11 2.66093 0.00049 0.00000 -0.00047 0.00237 2.66329 R12 2.81145 -0.00006 0.00000 0.00704 0.00715 2.81859 R13 4.18437 0.00057 0.00000 0.08993 0.08939 4.27377 R14 2.06443 0.00057 0.00000 0.00924 0.01064 2.07507 R15 2.81843 -0.00005 0.00000 -0.01189 -0.01171 2.80672 R16 4.23954 -0.00008 0.00000 -0.13676 -0.13669 4.10285 R17 2.30676 0.00041 0.00000 0.00001 0.00001 2.30677 R18 2.66086 0.00118 0.00000 0.04866 0.04824 2.70910 R19 2.30642 -0.00046 0.00000 0.00174 0.00174 2.30817 R20 2.66436 -0.00110 0.00000 -0.04080 -0.04114 2.62322 R21 2.12754 -0.00002 0.00000 -0.00022 -0.00022 2.12731 R22 2.12263 -0.00017 0.00000 -0.00534 -0.00593 2.11670 R23 2.87934 -0.00069 0.00000 -0.00296 -0.00589 2.87345 R24 2.12692 -0.00003 0.00000 0.00040 0.00040 2.12731 R25 2.12033 0.00070 0.00000 0.00373 0.00272 2.12305 A1 2.09479 -0.00001 0.00000 -0.00420 -0.00304 2.09174 A2 2.08985 0.00000 0.00000 0.01978 0.01788 2.10773 A3 2.03098 -0.00001 0.00000 -0.01317 -0.01245 2.01853 A4 2.08917 -0.00001 0.00000 0.01281 0.01325 2.10243 A5 2.09790 0.00009 0.00000 -0.00856 -0.01066 2.08724 A6 2.02319 -0.00001 0.00000 0.01638 0.01661 2.03979 A7 2.06392 0.00003 0.00000 -0.00218 -0.00345 2.06046 A8 2.10619 -0.00002 0.00000 0.00351 0.00411 2.11030 A9 2.09987 0.00000 0.00000 0.00026 0.00084 2.10071 A10 2.06333 -0.00023 0.00000 0.00036 -0.00124 2.06208 A11 2.10761 0.00010 0.00000 0.00149 0.00227 2.10989 A12 2.09916 0.00014 0.00000 0.00003 0.00073 2.09990 A13 2.20762 -0.00052 0.00000 -0.00047 -0.00009 2.20753 A14 2.10877 0.00049 0.00000 -0.03298 -0.03526 2.07351 A15 1.87032 -0.00007 0.00000 -0.00477 -0.00628 1.86405 A16 1.87266 0.00033 0.00000 -0.12132 -0.12465 1.74801 A17 2.20776 -0.00018 0.00000 -0.01821 -0.01694 2.19082 A18 1.86418 0.00007 0.00000 0.00970 0.00918 1.87336 A19 2.08950 0.00024 0.00000 0.03724 0.03503 2.12453 A20 1.77000 0.00025 0.00000 0.15130 0.14887 1.91886 A21 2.35315 -0.00016 0.00000 -0.00462 -0.00464 2.34851 A22 1.90327 -0.00039 0.00000 -0.01427 -0.01443 1.88884 A23 2.02666 0.00055 0.00000 0.01919 0.01916 2.04582 A24 2.34997 0.00023 0.00000 0.00422 0.00412 2.35409 A25 1.90312 0.00014 0.00000 0.00904 0.00892 1.91204 A26 2.02999 -0.00037 0.00000 -0.01288 -0.01300 2.01700 A27 1.88337 0.00025 0.00000 0.00286 0.00195 1.88532 A28 1.87899 -0.00040 0.00000 -0.02149 -0.02202 1.85698 A29 1.91819 0.00031 0.00000 0.01012 0.01321 1.93141 A30 1.98004 0.00014 0.00000 -0.00652 -0.00985 1.97019 A31 1.85796 -0.00002 0.00000 0.02597 0.02677 1.88473 A32 1.90657 0.00012 0.00000 -0.01069 -0.00772 1.89884 A33 1.91769 -0.00016 0.00000 0.00408 0.00089 1.91858 A34 1.72749 0.00117 0.00000 0.04812 0.04471 1.77220 A35 1.98296 -0.00012 0.00000 0.00850 0.00533 1.98829 A36 1.87666 -0.00007 0.00000 -0.00580 -0.00632 1.87034 A37 1.91769 0.00068 0.00000 0.00248 0.00543 1.92312 A38 1.90769 0.00006 0.00000 -0.00193 0.00148 1.90917 A39 1.91310 -0.00031 0.00000 -0.00671 -0.00989 1.90320 A40 1.86151 -0.00024 0.00000 0.00321 0.00408 1.86560 A41 1.76596 0.00151 0.00000 -0.03117 -0.03675 1.72921 D1 2.95648 -0.00009 0.00000 -0.01468 -0.01525 2.94123 D2 -0.01249 -0.00012 0.00000 -0.02700 -0.02727 -0.03976 D3 -0.58558 -0.00013 0.00000 -0.01082 -0.01120 -0.59678 D4 2.72863 -0.00016 0.00000 -0.02313 -0.02321 2.70542 D5 -1.50729 0.00015 0.00000 -0.07946 -0.08015 -1.58744 D6 2.75906 0.00023 0.00000 -0.10370 -0.10647 2.65259 D7 0.60450 0.00010 0.00000 -0.11202 -0.11049 0.49401 D8 1.24803 0.00011 0.00000 -0.07408 -0.07452 1.17351 D9 -0.76880 0.00019 0.00000 -0.09832 -0.10084 -0.86964 D10 -2.92337 0.00006 0.00000 -0.10664 -0.10486 -3.02823 D11 -2.97495 0.00023 0.00000 0.04785 0.04822 -2.92673 D12 -0.00675 0.00027 0.00000 0.05824 0.05834 0.05159 D13 0.58376 0.00004 0.00000 -0.01220 -0.01195 0.57181 D14 -2.73122 0.00008 0.00000 -0.00180 -0.00184 -2.73306 D15 -0.51383 -0.00014 0.00000 -0.10977 -0.11135 -0.62518 D16 1.59958 -0.00018 0.00000 -0.11088 -0.11055 1.48903 D17 -2.66411 -0.00016 0.00000 -0.10899 -0.10638 -2.77050 D18 3.02976 -0.00032 0.00000 -0.16710 -0.16893 2.86083 D19 -1.14001 -0.00037 0.00000 -0.16822 -0.16814 -1.30815 D20 0.87948 -0.00034 0.00000 -0.16632 -0.16397 0.71551 D21 -0.02147 0.00016 0.00000 0.06828 0.06820 0.04674 D22 2.94838 0.00018 0.00000 0.08068 0.08031 3.02868 D23 -2.99032 0.00012 0.00000 0.05759 0.05781 -2.93251 D24 -0.02048 0.00015 0.00000 0.06999 0.06991 0.04944 D25 -1.30652 0.00033 0.00000 0.13130 0.13407 -1.17245 D26 2.35334 0.00056 0.00000 0.22955 0.23067 2.58401 D27 -0.07025 0.00036 0.00000 0.19679 0.19666 0.12641 D28 -2.69164 0.00003 0.00000 0.12729 0.12806 -2.56358 D29 2.60992 0.00032 0.00000 0.10208 0.10181 2.71173 D30 -0.01147 -0.00002 0.00000 0.03258 0.03322 0.02175 D31 -0.38599 -0.00050 0.00000 -0.17066 -0.16868 -0.55467 D32 2.73835 -0.00046 0.00000 -0.14751 -0.14462 2.59374 D33 -3.09762 -0.00015 0.00000 -0.09218 -0.09286 3.09271 D34 0.02672 -0.00010 0.00000 -0.06903 -0.06879 -0.04207 D35 -0.26372 -0.00054 0.00000 -0.24105 -0.23779 -0.50150 D36 1.19966 -0.00021 0.00000 0.12312 0.12018 1.31983 D37 -2.52177 0.00009 0.00000 0.19059 0.18817 -2.33360 D38 3.11734 0.00021 0.00000 0.04253 0.04344 -3.12241 D39 -0.00729 0.00011 0.00000 0.01307 0.01365 0.00636 D40 0.45386 0.00005 0.00000 -0.00235 -0.00390 0.44997 D41 -2.67077 -0.00005 0.00000 -0.03181 -0.03368 -2.70445 D42 0.45959 -0.00031 0.00000 -0.24020 -0.24304 0.21655 D43 -0.03119 0.00017 0.00000 0.07678 0.07741 0.04622 D44 3.09677 0.00019 0.00000 0.09488 0.09650 -3.08991 D45 0.02403 -0.00017 0.00000 -0.05618 -0.05699 -0.03297 D46 -3.10410 -0.00025 0.00000 -0.07970 -0.08053 3.09856 D47 -0.64969 -0.00054 0.00000 0.16249 0.16009 -0.48960 D48 -2.67978 -0.00022 0.00000 0.16839 0.16420 -2.51558 D49 1.54094 -0.00026 0.00000 0.16417 0.15746 1.69840 D50 -0.06248 0.00008 0.00000 0.15996 0.15967 0.09719 D51 -2.15842 0.00021 0.00000 0.16312 0.16316 -1.99526 D52 2.09031 0.00064 0.00000 0.16419 0.16303 2.25334 D53 2.03372 -0.00026 0.00000 0.12085 0.12051 2.15423 D54 -0.06222 -0.00013 0.00000 0.12401 0.12401 0.06179 D55 -2.09667 0.00030 0.00000 0.12507 0.12387 -1.97280 D56 -2.21733 -0.00031 0.00000 0.14833 0.14886 -2.06846 D57 1.96992 -0.00018 0.00000 0.15149 0.15236 2.12228 D58 -0.06453 0.00026 0.00000 0.15255 0.15222 0.08769 D59 0.51491 0.00028 0.00000 0.16302 0.16557 0.68049 D60 -1.67586 0.00018 0.00000 0.15518 0.16196 -1.51390 D61 2.54396 0.00041 0.00000 0.15922 0.16316 2.70712 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.454076 0.001800 NO RMS Displacement 0.129446 0.001200 NO Predicted change in Energy=-1.538525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783636 6.353323 -1.590659 2 6 0 -4.409135 4.064219 -0.282613 3 6 0 -5.387976 5.047115 -0.387953 4 6 0 -5.055103 6.239917 -1.037629 5 1 0 -3.552474 7.192299 -2.267147 6 1 0 -4.674829 3.043144 0.034362 7 1 0 -6.432279 4.836920 -0.111541 8 1 0 -5.827385 6.998656 -1.236191 9 6 0 -4.014992 4.819571 -3.105929 10 1 0 -3.075605 5.155363 -3.557754 11 6 0 -4.229045 3.606223 -2.421642 12 1 0 -3.450811 2.880168 -2.151498 13 6 0 -5.300396 5.168548 -3.777220 14 6 0 -5.628474 3.187484 -2.690392 15 8 0 -6.328801 2.248646 -2.343962 16 8 0 -5.686795 6.110443 -4.450729 17 8 0 -6.240230 4.116917 -3.520367 18 6 0 -2.605520 5.704372 -0.938492 19 1 0 -2.172200 6.467558 -0.233480 20 1 0 -1.822498 5.451698 -1.698546 21 6 0 -2.978646 4.461468 -0.145972 22 1 0 -2.787842 4.644717 0.948228 23 1 0 -2.309591 3.614064 -0.456553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709655 0.000000 3 C 2.393029 1.391155 0.000000 4 C 1.391162 2.391858 1.398449 0.000000 5 H 1.102249 3.802253 3.391497 2.162554 0.000000 6 H 3.793705 1.101662 2.168600 3.393100 4.875665 7 H 3.391546 2.172428 1.100525 2.173167 4.299736 8 H 2.172329 3.395831 2.172809 1.100696 2.505112 9 C 2.168401 2.949070 3.053564 2.716077 2.558772 10 H 2.409539 3.700736 3.925101 3.383149 2.458085 11 C 2.904389 2.194912 2.748669 3.087751 3.652610 12 H 3.533853 2.411035 3.399759 3.886177 4.314880 13 C 2.912954 3.771759 3.392572 2.951840 3.071013 14 C 3.825621 2.837753 2.969392 3.518199 4.530723 15 O 4.888118 3.351205 3.541546 4.388514 5.670414 16 O 3.443982 4.815873 4.210238 3.473478 3.239409 17 O 3.841893 3.720045 3.376925 3.475003 4.272302 18 C 1.494796 2.524541 2.911553 2.509401 2.208161 19 H 2.109907 3.283646 3.518911 3.001601 2.562462 20 H 2.161163 3.258935 3.820206 3.392320 2.519091 21 C 2.512815 1.490898 2.491266 2.875692 3.505153 22 H 3.218211 2.116728 2.950932 3.410097 4.172946 23 H 3.310973 2.154294 3.396292 3.843253 4.198426 6 7 8 9 10 6 H 0.000000 7 H 2.515462 0.000000 8 H 4.311469 2.510745 0.000000 9 C 3.667765 3.848368 3.395452 0.000000 10 H 4.463438 4.821313 4.044710 1.095149 0.000000 11 C 2.558855 3.421320 3.933012 1.409354 2.240760 12 H 2.510530 4.108462 4.842297 2.233949 2.700898 13 C 4.408722 3.850759 3.175506 1.491536 2.235628 14 C 2.890424 3.164998 4.084029 2.332317 3.337964 15 O 3.003876 3.419587 4.903179 3.541745 4.528308 16 O 5.527064 4.583248 3.337955 2.503950 2.920256 17 O 4.029834 3.489325 3.700314 2.370056 3.330858 18 C 3.508649 4.010039 3.484855 2.732630 2.717154 19 H 4.249882 4.563127 3.827254 3.789816 3.686298 20 H 4.115810 4.913921 4.318098 2.680922 2.261581 21 C 2.218378 3.474152 3.967519 3.156516 3.482979 22 H 2.638353 3.800259 4.421712 4.239417 4.543945 23 H 2.482197 4.314044 4.943498 3.373549 3.546806 11 12 13 14 15 11 C 0.000000 12 H 1.098082 0.000000 13 C 2.329430 3.361640 0.000000 14 C 1.485251 2.264303 2.283297 0.000000 15 O 2.501605 2.952742 3.411403 1.221429 0.000000 16 O 3.537421 4.552007 1.220690 3.412605 4.445685 17 O 2.347950 3.344280 1.433593 1.388146 2.209572 18 C 3.039374 3.187794 3.950676 4.306057 5.270693 19 H 4.147999 4.264153 4.902156 5.361075 6.287343 20 H 3.117710 3.077229 4.061630 4.538268 5.566226 21 C 2.733791 2.597226 4.367659 3.888276 4.577256 22 H 3.809404 3.627872 5.377470 4.840688 5.396115 23 H 2.746988 2.171134 4.731614 4.023306 4.645506 16 17 18 19 20 16 O 0.000000 17 O 2.268481 0.000000 18 C 4.689879 4.732569 0.000000 19 H 5.501373 5.733935 1.125727 0.000000 20 H 4.789703 4.961555 1.120111 1.816777 0.000000 21 C 5.346412 4.705654 1.520566 2.163887 2.174332 22 H 6.300874 5.671498 2.171594 2.257919 2.930618 23 H 5.795762 5.008966 2.165462 2.865495 2.270838 21 22 23 21 C 0.000000 22 H 1.125726 0.000000 23 H 1.123472 1.806759 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 1.373275 1.361615 0.199009 2 6 0 1.275022 -1.339094 0.395862 3 6 0 0.859556 -0.586828 1.489843 4 6 0 0.938184 0.806390 1.398072 5 1 0 1.268161 2.445132 0.026112 6 1 0 1.047140 -2.415443 0.339275 7 1 0 0.340640 -1.060094 2.337133 8 1 0 0.522271 1.440102 2.196168 9 6 0 -0.301361 0.714226 -1.016904 10 1 0 0.060228 1.363454 -1.821333 11 6 0 -0.285827 -0.695004 -1.006469 12 1 0 0.194794 -1.333384 -1.759634 13 6 0 -1.498523 1.138009 -0.234669 14 6 0 -1.481620 -1.145179 -0.249243 15 8 0 -1.939226 -2.230768 0.073218 16 8 0 -1.962064 2.214739 0.105723 17 8 0 -2.203905 -0.039637 0.178580 18 6 0 2.403978 0.670332 -0.634175 19 1 0 3.402699 1.064432 -0.295795 20 1 0 2.277654 0.931375 -1.716094 21 6 0 2.388923 -0.840191 -0.460350 22 1 0 3.351455 -1.170574 0.020939 23 1 0 2.346883 -1.325331 -1.472803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527678 0.8442368 0.6439530 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 467.3885463367 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 0.028070 -0.005864 0.002078 Ang= 3.30 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) = -0.497016565738E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001962109 0.002407256 -0.000370157 2 6 -0.000759860 0.001497646 -0.000799167 3 6 0.001707870 -0.003694504 0.001390133 4 6 0.001845665 0.000803458 -0.001552889 5 1 -0.000145722 0.000379828 -0.000054219 6 1 0.000127797 0.000382977 0.001249718 7 1 0.000061659 0.000071010 0.000076128 8 1 -0.000012865 -0.000551212 -0.000996337 9 6 -0.002096176 -0.006709963 -0.002355008 10 1 0.000047946 0.000654366 0.003336007 11 6 0.007145245 0.002279652 -0.002373217 12 1 -0.003835993 0.001574942 -0.001283322 13 6 -0.007134426 -0.006021452 0.003256183 14 6 0.003298833 -0.006203292 0.007929217 15 8 0.000364219 -0.005157759 0.002059739 16 8 -0.000913471 -0.008078919 0.002835420 17 8 0.002844848 0.027078823 -0.013880265 18 6 -0.008051577 0.002654152 0.001038180 19 1 0.002320941 -0.000334624 -0.000783181 20 1 0.000542077 0.001306008 -0.000320897 21 6 0.000673536 -0.003758690 -0.000003763 22 1 0.000454650 -0.000100544 0.000043698 23 1 -0.000447308 -0.000479160 0.001558002 ------------------------------------------------------------------- Cartesian Forces: Max 0.027078823 RMS 0.004719084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017143116 RMS 0.002581356 Search for a saddle point. Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 22 23 24 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 --- -0.26783 -0.00055 0.00135 0.00618 0.00995 Eigenvalues --- 0.01308 0.01550 0.01785 0.01986 0.02137 Eigenvalues --- 0.02314 0.02429 0.02907 0.03048 0.03823 Eigenvalues --- 0.04091 0.04307 0.04667 0.04945 0.05443 Eigenvalues --- 0.06300 0.06706 0.07634 0.08426 0.09321 Eigenvalues --- 0.09806 0.09988 0.10697 0.11372 0.11515 Eigenvalues --- 0.12203 0.14889 0.15387 0.16398 0.16827 Eigenvalues --- 0.19389 0.20612 0.22271 0.25914 0.26370 Eigenvalues --- 0.28592 0.31230 0.32235 0.33287 0.34980 Eigenvalues --- 0.35419 0.36045 0.36380 0.37537 0.39415 Eigenvalues --- 0.40651 0.40827 0.41007 0.43022 0.45784 Eigenvalues --- 0.47952 0.49164 0.51904 0.58995 0.68882 Eigenvalues --- 0.95828 0.97775 1.20417 Eigenvectors required to have negative eigenvalues: A41 A34 R11 R1 R16 1 0.25435 0.25121 -0.25114 -0.23677 0.22232 A20 R4 R13 D36 R7 1 0.21721 -0.21260 0.21110 -0.20273 0.19083 RFO step: Lambda0=3.050490067D-05 Lambda=-3.49915737D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03433349 RMS(Int)= 0.00355052 Iteration 2 RMS(Cart)= 0.00562771 RMS(Int)= 0.00028136 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00028127 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00142 0.00000 0.00307 0.00308 2.63200 R2 2.08295 0.00029 0.00000 0.00056 0.00056 2.08351 R3 2.82476 -0.00173 0.00000 -0.00411 -0.00403 2.82073 R4 2.62890 -0.00243 0.00000 -0.00360 -0.00365 2.62525 R5 2.08184 -0.00003 0.00000 -0.00116 -0.00116 2.08068 R6 2.81739 -0.00166 0.00000 0.00281 0.00276 2.82015 R7 2.64269 0.00293 0.00000 -0.00033 -0.00037 2.64232 R8 2.07969 -0.00005 0.00000 0.00000 0.00000 2.07969 R9 2.08001 -0.00019 0.00000 -0.00091 -0.00091 2.07911 R10 2.06953 -0.00067 0.00000 0.00163 0.00152 2.07105 R11 2.66329 -0.00435 0.00000 -0.00425 -0.00453 2.65876 R12 2.81859 0.00015 0.00000 0.00583 0.00588 2.82448 R13 4.27377 -0.00081 0.00000 -0.13304 -0.13285 4.14091 R14 2.07507 -0.00316 0.00000 -0.00769 -0.00793 2.06715 R15 2.80672 0.00075 0.00000 -0.00196 -0.00201 2.80471 R16 4.10285 0.00129 0.00000 -0.23621 -0.23634 3.86651 R17 2.30677 -0.00751 0.00000 -0.00095 -0.00095 2.30582 R18 2.70910 -0.01714 0.00000 -0.06003 -0.05998 2.64912 R19 2.30817 0.00434 0.00000 -0.00097 -0.00097 2.30720 R20 2.62322 0.01528 0.00000 0.05649 0.05643 2.67965 R21 2.12731 0.00018 0.00000 -0.00365 -0.00365 2.12367 R22 2.11670 0.00001 0.00000 0.00311 0.00319 2.11989 R23 2.87345 0.00255 0.00000 0.00764 0.00796 2.88141 R24 2.12731 0.00010 0.00000 -0.00203 -0.00203 2.12529 R25 2.12305 -0.00047 0.00000 0.00406 0.00417 2.12723 A1 2.09174 0.00068 0.00000 -0.00196 -0.00197 2.08977 A2 2.10773 -0.00173 0.00000 -0.00534 -0.00540 2.10233 A3 2.01853 0.00123 0.00000 0.00460 0.00463 2.02316 A4 2.10243 0.00028 0.00000 0.00365 0.00328 2.10571 A5 2.08724 0.00001 0.00000 0.01562 0.01508 2.10232 A6 2.03979 -0.00034 0.00000 -0.00356 -0.00387 2.03593 A7 2.06046 0.00055 0.00000 0.00415 0.00405 2.06451 A8 2.11030 -0.00030 0.00000 -0.00270 -0.00266 2.10763 A9 2.10071 -0.00027 0.00000 -0.00194 -0.00186 2.09886 A10 2.06208 0.00059 0.00000 0.00096 0.00093 2.06302 A11 2.10989 -0.00052 0.00000 -0.00241 -0.00241 2.10748 A12 2.09990 -0.00007 0.00000 0.00279 0.00279 2.10268 A13 2.20753 -0.00025 0.00000 -0.00271 -0.00309 2.20444 A14 2.07351 -0.00040 0.00000 -0.00221 -0.00209 2.07141 A15 1.86405 0.00129 0.00000 -0.00646 -0.00649 1.85756 A16 1.74801 0.00032 0.00000 -0.00106 -0.00149 1.74652 A17 2.19082 0.00186 0.00000 0.00180 0.00079 2.19161 A18 1.87336 -0.00136 0.00000 0.00389 0.00387 1.87724 A19 2.12453 -0.00029 0.00000 0.00558 0.00634 2.13087 A20 1.91886 -0.00009 0.00000 0.03984 0.03873 1.95759 A21 2.34851 0.00240 0.00000 0.00000 0.00004 2.34855 A22 1.88884 0.00455 0.00000 0.01908 0.01856 1.90740 A23 2.04582 -0.00695 0.00000 -0.01925 -0.01919 2.02663 A24 2.35409 -0.00236 0.00000 -0.00019 0.00007 2.35416 A25 1.91204 -0.00285 0.00000 -0.01502 -0.01554 1.89650 A26 2.01700 0.00521 0.00000 0.01521 0.01546 2.03246 A27 1.88532 -0.00162 0.00000 -0.00404 -0.00468 1.88064 A28 1.85698 0.00058 0.00000 0.01734 0.01727 1.87425 A29 1.93141 -0.00121 0.00000 -0.01190 -0.01232 1.91908 A30 1.97019 0.00184 0.00000 0.00632 0.00566 1.97585 A31 1.88473 -0.00056 0.00000 0.01070 0.01080 1.89553 A32 1.89884 0.00001 0.00000 0.01354 0.01339 1.91224 A33 1.91858 -0.00070 0.00000 -0.03324 -0.03292 1.88566 A34 1.77220 -0.00159 0.00000 0.03125 0.03138 1.80359 A35 1.98829 -0.00081 0.00000 -0.00170 -0.00214 1.98615 A36 1.87034 0.00045 0.00000 0.00766 0.00781 1.87815 A37 1.92312 -0.00078 0.00000 -0.01918 -0.01929 1.90383 A38 1.90917 -0.00033 0.00000 0.00308 0.00313 1.91231 A39 1.90320 0.00147 0.00000 0.00564 0.00603 1.90923 A40 1.86560 0.00001 0.00000 0.00510 0.00495 1.87055 A41 1.72921 -0.00190 0.00000 0.04310 0.04284 1.77205 D1 2.94123 0.00023 0.00000 -0.00034 -0.00024 2.94099 D2 -0.03976 0.00022 0.00000 -0.01004 -0.01005 -0.04981 D3 -0.59678 0.00105 0.00000 -0.00717 -0.00707 -0.60385 D4 2.70542 0.00104 0.00000 -0.01686 -0.01688 2.68854 D5 -1.58744 -0.00157 0.00000 0.00109 0.00107 -1.58636 D6 2.65259 -0.00061 0.00000 -0.01536 -0.01515 2.63744 D7 0.49401 -0.00013 0.00000 0.03259 0.03262 0.52663 D8 1.17351 -0.00087 0.00000 -0.00676 -0.00683 1.16669 D9 -0.86964 0.00010 0.00000 -0.02321 -0.02305 -0.89269 D10 -3.02823 0.00057 0.00000 0.02473 0.02472 -3.00350 D11 -2.92673 -0.00016 0.00000 0.01394 0.01383 -2.91289 D12 0.05159 -0.00026 0.00000 0.01043 0.01040 0.06199 D13 0.57181 0.00005 0.00000 -0.03567 -0.03599 0.53582 D14 -2.73306 -0.00005 0.00000 -0.03918 -0.03942 -2.77248 D15 -0.62518 0.00104 0.00000 0.06213 0.06219 -0.56299 D16 1.48903 0.00044 0.00000 0.07034 0.07033 1.55936 D17 -2.77050 0.00030 0.00000 0.07066 0.07041 -2.70009 D18 2.86083 0.00112 0.00000 0.01300 0.01305 2.87388 D19 -1.30815 0.00052 0.00000 0.02121 0.02119 -1.28696 D20 0.71551 0.00038 0.00000 0.02153 0.02127 0.73678 D21 0.04674 -0.00036 0.00000 0.01053 0.01041 0.05715 D22 3.02868 -0.00040 0.00000 0.01967 0.01970 3.04838 D23 -2.93251 -0.00025 0.00000 0.01410 0.01391 -2.91860 D24 0.04944 -0.00029 0.00000 0.02324 0.02319 0.07263 D25 -1.17245 -0.00045 0.00000 -0.02454 -0.02422 -1.19667 D26 2.58401 -0.00217 0.00000 0.00063 0.00102 2.58503 D27 0.12641 -0.00109 0.00000 0.05076 0.05055 0.17696 D28 -2.56358 -0.00131 0.00000 0.02397 0.02328 -2.54029 D29 2.71173 0.00005 0.00000 0.02905 0.02889 2.74063 D30 0.02175 -0.00017 0.00000 0.00226 0.00162 0.02337 D31 -0.55467 0.00130 0.00000 -0.08912 -0.08937 -0.64404 D32 2.59374 0.00101 0.00000 -0.05518 -0.05577 2.53796 D33 3.09271 0.00027 0.00000 -0.06935 -0.06945 3.02326 D34 -0.04207 -0.00003 0.00000 -0.03541 -0.03585 -0.07792 D35 -0.50150 0.00038 0.00000 0.01067 0.01033 -0.49118 D36 1.31983 0.00091 0.00000 -0.07335 -0.07387 1.24597 D37 -2.33360 0.00103 0.00000 -0.04357 -0.04377 -2.37737 D38 -3.12241 -0.00037 0.00000 0.03192 0.03191 -3.09050 D39 0.00636 -0.00008 0.00000 0.03149 0.03115 0.03751 D40 0.44997 -0.00127 0.00000 0.00753 0.00750 0.45747 D41 -2.70445 -0.00098 0.00000 0.00710 0.00674 -2.69771 D42 0.21655 0.00026 0.00000 0.06051 0.06101 0.27756 D43 0.04622 -0.00016 0.00000 0.05505 0.05515 0.10137 D44 -3.08991 -0.00043 0.00000 0.08219 0.08175 -3.00816 D45 -0.03297 0.00013 0.00000 -0.05355 -0.05336 -0.08632 D46 3.09856 0.00031 0.00000 -0.05397 -0.05403 3.04452 D47 -0.48960 -0.00102 0.00000 0.01448 0.01424 -0.47536 D48 -2.51558 -0.00074 0.00000 -0.00603 -0.00594 -2.52152 D49 1.69840 -0.00002 0.00000 -0.00980 -0.00958 1.68882 D50 0.09719 -0.00102 0.00000 -0.05777 -0.05774 0.03945 D51 -1.99526 -0.00083 0.00000 -0.06863 -0.06857 -2.06383 D52 2.25334 -0.00148 0.00000 -0.07968 -0.07977 2.17357 D53 2.15423 0.00083 0.00000 -0.02346 -0.02339 2.13084 D54 0.06179 0.00102 0.00000 -0.03432 -0.03422 0.02757 D55 -1.97280 0.00036 0.00000 -0.04537 -0.04542 -2.01821 D56 -2.06846 -0.00025 0.00000 -0.02173 -0.02170 -2.09016 D57 2.12228 -0.00006 0.00000 -0.03259 -0.03253 2.08975 D58 0.08769 -0.00071 0.00000 -0.04364 -0.04373 0.04397 D59 0.68049 0.00023 0.00000 -0.02205 -0.02201 0.65847 D60 -1.51390 0.00076 0.00000 -0.01061 -0.01031 -1.52420 D61 2.70712 0.00037 0.00000 -0.02007 -0.02005 2.68707 Item Value Threshold Converged? Maximum Force 0.017143 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.141142 0.001800 NO RMS Displacement 0.034049 0.001200 NO Predicted change in Energy=-1.551425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.805558 6.348894 -1.603170 2 6 0 -4.410520 4.071227 -0.253579 3 6 0 -5.394363 5.044583 -0.374282 4 6 0 -5.073185 6.232659 -1.037936 5 1 0 -3.587271 7.183747 -2.289447 6 1 0 -4.668395 3.048787 0.063320 7 1 0 -6.437773 4.827240 -0.100039 8 1 0 -5.846940 6.990565 -1.231218 9 6 0 -3.994825 4.817037 -3.080847 10 1 0 -3.045661 5.133385 -3.528197 11 6 0 -4.232384 3.610444 -2.397306 12 1 0 -3.466405 2.894987 -2.084279 13 6 0 -5.268861 5.164150 -3.781073 14 6 0 -5.625646 3.194241 -2.694632 15 8 0 -6.345089 2.274880 -2.337118 16 8 0 -5.660620 6.128518 -4.417770 17 8 0 -6.196305 4.129581 -3.594764 18 6 0 -2.623080 5.719082 -0.945043 19 1 0 -2.179972 6.482246 -0.249232 20 1 0 -1.854494 5.448891 -1.716217 21 6 0 -2.971732 4.457113 -0.163490 22 1 0 -2.727346 4.607919 0.923881 23 1 0 -2.337836 3.602659 -0.531242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715722 0.000000 3 C 2.394930 1.389222 0.000000 4 C 1.392795 2.392934 1.398255 0.000000 5 H 1.102545 3.809236 3.392559 2.163051 0.000000 6 H 3.796364 1.101048 2.168346 3.393178 4.878753 7 H 3.391664 2.169074 1.100523 2.171855 4.297905 8 H 2.171941 3.397295 2.173939 1.100216 2.502653 9 C 2.136805 2.953385 3.055483 2.709304 2.528582 10 H 2.400133 3.703262 3.933378 3.394209 2.455977 11 C 2.883043 2.199914 2.738535 3.070968 3.632670 12 H 3.503708 2.371994 3.355872 3.849238 4.295366 13 C 2.878912 3.791364 3.411197 2.950389 3.021831 14 C 3.802085 2.864328 2.976790 3.504545 4.498367 15 O 4.856489 3.363116 3.525317 4.355413 5.630702 16 O 3.378134 4.809956 4.194711 3.432083 3.153100 17 O 3.821972 3.788925 3.442651 3.495955 4.223605 18 C 1.492666 2.527547 2.908733 2.505076 2.209600 19 H 2.119778 3.284567 3.523467 3.009157 2.575863 20 H 2.151612 3.251237 3.807220 3.381468 2.518101 21 C 2.519282 1.492359 2.501738 2.886750 3.511853 22 H 3.252618 2.123094 2.998147 3.462870 4.207117 23 H 3.293181 2.143052 3.383214 3.828286 4.180498 6 7 8 9 10 6 H 0.000000 7 H 2.514016 0.000000 8 H 4.313051 2.511697 0.000000 9 C 3.669631 3.854000 3.402306 0.000000 10 H 4.458454 4.832433 4.070921 1.095951 0.000000 11 C 2.561298 3.409071 3.923234 1.406957 2.237537 12 H 2.465891 4.062000 4.813359 2.228599 2.696730 13 C 4.428846 3.876838 3.189314 1.494648 2.237747 14 C 2.922976 3.171459 4.074632 2.332854 3.333382 15 O 3.028587 3.395240 4.869173 3.541107 4.525035 16 O 5.527152 4.576034 3.306350 2.506435 2.935922 17 O 4.109039 3.571854 3.727417 2.362885 3.307357 18 C 3.511493 4.007655 3.477333 2.693887 2.682219 19 H 4.251891 4.570576 3.830057 3.752952 3.649719 20 H 4.104301 4.899482 4.307157 2.615811 2.191277 21 C 2.216639 3.486324 3.978095 3.112432 3.432792 22 H 2.634223 3.855357 4.478093 4.205720 4.494267 23 H 2.468154 4.300583 4.927645 3.274265 3.438877 11 12 13 14 15 11 C 0.000000 12 H 1.093888 0.000000 13 C 2.324456 3.358134 0.000000 14 C 1.484186 2.263716 2.277760 0.000000 15 O 2.500175 2.955551 3.404578 1.220917 0.000000 16 O 3.530272 4.551426 1.220190 3.403000 4.432621 17 O 2.358049 3.355316 1.401855 1.418009 2.245823 18 C 3.024116 3.159837 3.918057 4.295496 5.258683 19 H 4.132052 4.229744 4.873654 5.353842 6.277690 20 H 3.081903 3.042393 4.000326 4.501370 5.534013 21 C 2.701115 2.524751 4.343225 3.878761 4.567968 22 H 3.780262 3.539685 5.376363 4.846882 5.400486 23 H 2.659242 2.046067 4.646564 3.956862 4.591542 16 17 18 19 20 16 O 0.000000 17 O 2.227116 0.000000 18 C 4.631859 4.723926 0.000000 19 H 5.442126 5.732237 1.123795 0.000000 20 H 4.716659 4.911297 1.121800 1.823678 0.000000 21 C 5.303075 4.720041 1.524779 2.176098 2.154717 22 H 6.280887 5.716698 2.176794 2.277919 2.905034 23 H 5.703153 4.954856 2.175279 2.897666 2.246410 21 22 23 21 C 0.000000 22 H 1.124653 0.000000 23 H 1.125681 1.810980 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 1.334990 1.365700 0.211703 2 6 0 1.306631 -1.343256 0.401163 3 6 0 0.872453 -0.603472 1.493933 4 6 0 0.920129 0.791501 1.410895 5 1 0 1.203682 2.448317 0.049520 6 1 0 1.092059 -2.420974 0.331959 7 1 0 0.358093 -1.091607 2.335544 8 1 0 0.504926 1.413048 2.218213 9 6 0 -0.284932 0.702866 -1.014038 10 1 0 0.071787 1.342952 -1.828992 11 6 0 -0.270872 -0.703856 -0.992491 12 1 0 0.238448 -1.346279 -1.716698 13 6 0 -1.496804 1.125313 -0.247960 14 6 0 -1.475891 -1.152349 -0.251146 15 8 0 -1.921473 -2.235293 0.094291 16 8 0 -1.938286 2.197127 0.133054 17 8 0 -2.229374 -0.010862 0.123047 18 6 0 2.380370 0.703057 -0.622643 19 1 0 3.376568 1.109307 -0.297885 20 1 0 2.225315 0.957707 -1.704099 21 6 0 2.380833 -0.815992 -0.490587 22 1 0 3.367718 -1.157477 -0.073106 23 1 0 2.273022 -1.279843 -1.510575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539286 0.8494487 0.6480748 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 467.9644496699 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002260 -0.000098 -0.002429 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) = -0.492665093670E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002024 0.001899174 -0.000262644 2 6 0.001021909 0.001286073 -0.003378112 3 6 0.001297151 -0.001432045 0.001506121 4 6 0.001244413 0.000545179 -0.000177581 5 1 0.000066237 0.000742104 0.000448298 6 1 -0.000311135 0.000317177 0.002285543 7 1 -0.000007645 0.000356031 0.000720052 8 1 -0.000569983 -0.000736046 -0.001422030 9 6 -0.002328989 -0.002666284 -0.005079783 10 1 -0.000140483 0.000630148 0.003049214 11 6 0.003116374 0.000129793 -0.000617443 12 1 -0.002402192 -0.002205281 -0.003482298 13 6 0.001274544 0.003677278 0.001785340 14 6 -0.002126830 0.001695544 -0.001491635 15 8 0.001114065 0.001680743 -0.002573972 16 8 0.001031028 0.000611490 -0.003225826 17 8 -0.001723435 -0.006310913 0.007269783 18 6 -0.004764842 -0.003916909 0.000449461 19 1 0.001503187 -0.000555430 -0.000469162 20 1 0.002242502 0.003699475 0.000326774 21 6 -0.001945725 -0.001015756 0.001371743 22 1 0.000444528 0.000072839 -0.000053987 23 1 0.000963297 0.001495616 0.003022144 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269783 RMS 0.002227960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005390327 RMS 0.001145776 Search for a saddle point. Step number 29 out of a maximum of 137 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 --- -0.26880 -0.00320 0.00563 0.00761 0.01013 Eigenvalues --- 0.01324 0.01547 0.01782 0.02001 0.02147 Eigenvalues --- 0.02322 0.02448 0.02900 0.03045 0.03809 Eigenvalues --- 0.04102 0.04306 0.04662 0.04926 0.05459 Eigenvalues --- 0.06325 0.06734 0.07650 0.08435 0.09339 Eigenvalues --- 0.09884 0.10012 0.10696 0.11403 0.11561 Eigenvalues --- 0.12208 0.14973 0.15507 0.16458 0.16922 Eigenvalues --- 0.19468 0.21147 0.22813 0.25964 0.27291 Eigenvalues --- 0.28922 0.31233 0.32433 0.33380 0.34990 Eigenvalues --- 0.35427 0.36061 0.36384 0.37627 0.39487 Eigenvalues --- 0.40670 0.40851 0.41064 0.43043 0.45848 Eigenvalues --- 0.48004 0.49282 0.51943 0.59011 0.68966 Eigenvalues --- 0.96117 0.97893 1.20838 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 -0.26093 0.25275 -0.25072 0.23688 0.21288 A20 R16 R13 D36 R7 1 -0.21268 -0.21074 -0.20818 0.20684 -0.19110 RFO step: Lambda0=4.690016644D-05 Lambda=-3.71526275D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.03620034 RMS(Int)= 0.00689625 Iteration 2 RMS(Cart)= 0.01048674 RMS(Int)= 0.00039440 Iteration 3 RMS(Cart)= 0.00004354 RMS(Int)= 0.00039398 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00039398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 -0.00082 0.00000 -0.00070 -0.00065 2.63135 R2 2.08351 0.00030 0.00000 -0.00041 -0.00041 2.08310 R3 2.82073 -0.00056 0.00000 -0.00244 -0.00245 2.81828 R4 2.62525 -0.00138 0.00000 0.00488 0.00489 2.63014 R5 2.08068 0.00044 0.00000 0.00076 0.00076 2.08144 R6 2.82015 -0.00203 0.00000 0.00031 0.00027 2.82042 R7 2.64232 0.00091 0.00000 -0.00004 0.00002 2.64234 R8 2.07969 0.00012 0.00000 -0.00035 -0.00035 2.07934 R9 2.07911 0.00014 0.00000 0.00026 0.00026 2.07937 R10 2.07105 -0.00015 0.00000 -0.00359 -0.00377 2.06728 R11 2.65876 0.00025 0.00000 -0.00001 -0.00064 2.65813 R12 2.82448 -0.00019 0.00000 -0.00394 -0.00396 2.82052 R13 4.14091 0.00106 0.00000 0.03167 0.03183 4.17274 R14 2.06715 -0.00035 0.00000 -0.00008 -0.00053 2.06662 R15 2.80471 0.00018 0.00000 0.00470 0.00466 2.80936 R16 3.86651 0.00420 0.00000 0.28190 0.28185 4.14836 R17 2.30582 0.00184 0.00000 -0.00012 -0.00012 2.30570 R18 2.64912 0.00419 0.00000 -0.00999 -0.00991 2.63922 R19 2.30720 -0.00268 0.00000 0.00012 0.00012 2.30732 R20 2.67965 -0.00539 0.00000 0.01034 0.01041 2.69006 R21 2.12367 -0.00007 0.00000 0.00251 0.00251 2.12618 R22 2.11989 0.00029 0.00000 -0.00088 -0.00091 2.11899 R23 2.88141 0.00021 0.00000 -0.00064 -0.00018 2.88123 R24 2.12529 0.00005 0.00000 0.00218 0.00218 2.12746 R25 2.12723 0.00028 0.00000 -0.00363 -0.00325 2.12398 A1 2.08977 0.00020 0.00000 0.00247 0.00249 2.09226 A2 2.10233 -0.00109 0.00000 0.00378 0.00346 2.10579 A3 2.02316 0.00085 0.00000 0.00065 0.00074 2.02390 A4 2.10571 -0.00019 0.00000 -0.00136 -0.00175 2.10396 A5 2.10232 0.00005 0.00000 -0.01428 -0.01496 2.08736 A6 2.03593 -0.00014 0.00000 0.00125 0.00093 2.03686 A7 2.06451 0.00018 0.00000 -0.00302 -0.00312 2.06139 A8 2.10763 -0.00005 0.00000 0.00150 0.00153 2.10917 A9 2.09886 -0.00012 0.00000 0.00137 0.00145 2.10030 A10 2.06302 0.00034 0.00000 0.00122 0.00116 2.06418 A11 2.10748 -0.00014 0.00000 -0.00071 -0.00070 2.10678 A12 2.10268 -0.00018 0.00000 -0.00193 -0.00191 2.10078 A13 2.20444 -0.00095 0.00000 0.00348 0.00234 2.20678 A14 2.07141 0.00108 0.00000 0.01178 0.01234 2.08375 A15 1.85756 0.00030 0.00000 0.00362 0.00358 1.86113 A16 1.74652 0.00190 0.00000 -0.00191 -0.00244 1.74408 A17 2.19161 0.00140 0.00000 -0.00327 -0.00475 2.18687 A18 1.87724 -0.00043 0.00000 -0.00248 -0.00248 1.87475 A19 2.13087 -0.00079 0.00000 -0.00775 -0.00682 2.12405 A20 1.95759 -0.00136 0.00000 -0.03988 -0.04147 1.91613 A21 2.34855 -0.00005 0.00000 0.00102 0.00116 2.34970 A22 1.90740 -0.00162 0.00000 0.00462 0.00405 1.91145 A23 2.02663 0.00169 0.00000 -0.00480 -0.00466 2.02197 A24 2.35416 0.00080 0.00000 -0.00298 -0.00274 2.35142 A25 1.89650 0.00128 0.00000 -0.00159 -0.00211 1.89439 A26 2.03246 -0.00208 0.00000 0.00466 0.00491 2.03736 A27 1.88064 0.00057 0.00000 0.00185 0.00127 1.88191 A28 1.87425 0.00004 0.00000 -0.00167 -0.00141 1.87284 A29 1.91908 -0.00098 0.00000 0.00663 0.00626 1.92535 A30 1.97585 0.00091 0.00000 0.00342 0.00270 1.97855 A31 1.89553 -0.00113 0.00000 -0.01680 -0.01698 1.87855 A32 1.91224 -0.00026 0.00000 -0.00761 -0.00763 1.90461 A33 1.88566 0.00131 0.00000 0.01473 0.01554 1.90119 A34 1.80359 0.00027 0.00000 -0.00083 -0.00073 1.80286 A35 1.98615 -0.00020 0.00000 -0.00539 -0.00630 1.97985 A36 1.87815 -0.00013 0.00000 -0.01009 -0.00979 1.86836 A37 1.90383 0.00089 0.00000 0.01897 0.01865 1.92249 A38 1.91231 -0.00006 0.00000 -0.00558 -0.00576 1.90655 A39 1.90923 -0.00049 0.00000 0.00672 0.00787 1.91710 A40 1.87055 0.00001 0.00000 -0.00489 -0.00517 1.86537 A41 1.77205 0.00249 0.00000 -0.06469 -0.06446 1.70759 D1 2.94099 0.00102 0.00000 -0.00529 -0.00512 2.93586 D2 -0.04981 0.00088 0.00000 0.00550 0.00552 -0.04429 D3 -0.60385 0.00110 0.00000 0.01439 0.01457 -0.58928 D4 2.68854 0.00096 0.00000 0.02518 0.02522 2.71376 D5 -1.58636 -0.00059 0.00000 -0.04058 -0.04051 -1.62687 D6 2.63744 0.00128 0.00000 -0.02315 -0.02280 2.61464 D7 0.52663 -0.00032 0.00000 -0.04915 -0.04936 0.47727 D8 1.16669 -0.00064 0.00000 -0.02125 -0.02119 1.14550 D9 -0.89269 0.00123 0.00000 -0.00382 -0.00348 -0.89617 D10 -3.00350 -0.00037 0.00000 -0.02981 -0.03004 -3.03354 D11 -2.91289 -0.00046 0.00000 -0.01629 -0.01640 -2.92930 D12 0.06199 -0.00046 0.00000 -0.01718 -0.01719 0.04480 D13 0.53582 0.00059 0.00000 0.03838 0.03809 0.57392 D14 -2.77248 0.00059 0.00000 0.03749 0.03730 -2.73517 D15 -0.56299 0.00014 0.00000 -0.07272 -0.07236 -0.63535 D16 1.55936 -0.00016 0.00000 -0.09046 -0.09041 1.46895 D17 -2.70009 0.00024 0.00000 -0.09177 -0.09218 -2.79227 D18 2.87388 0.00116 0.00000 -0.01986 -0.01959 2.85429 D19 -1.28696 0.00086 0.00000 -0.03760 -0.03764 -1.32459 D20 0.73678 0.00126 0.00000 -0.03892 -0.03941 0.69737 D21 0.05715 -0.00072 0.00000 -0.00851 -0.00858 0.04857 D22 3.04838 -0.00058 0.00000 -0.01916 -0.01908 3.02930 D23 -2.91860 -0.00072 0.00000 -0.00764 -0.00781 -2.92641 D24 0.07263 -0.00059 0.00000 -0.01829 -0.01831 0.05432 D25 -1.19667 0.00064 0.00000 0.03454 0.03542 -1.16125 D26 2.58503 -0.00033 0.00000 -0.00346 -0.00278 2.58225 D27 0.17696 -0.00091 0.00000 -0.07434 -0.07403 0.10293 D28 -2.54029 -0.00107 0.00000 -0.04004 -0.04013 -2.58042 D29 2.74063 0.00027 0.00000 -0.03756 -0.03698 2.70364 D30 0.02337 0.00011 0.00000 -0.00325 -0.00308 0.02029 D31 -0.64404 0.00182 0.00000 0.09419 0.09408 -0.54996 D32 2.53796 0.00090 0.00000 0.06654 0.06641 2.60438 D33 3.02326 0.00152 0.00000 0.06372 0.06380 3.08706 D34 -0.07792 0.00060 0.00000 0.03607 0.03613 -0.04179 D35 -0.49118 -0.00071 0.00000 -0.02695 -0.02739 -0.51856 D36 1.24597 0.00002 0.00000 0.09428 0.09397 1.33994 D37 -2.37737 0.00039 0.00000 0.05671 0.05661 -2.32075 D38 -3.09050 -0.00044 0.00000 -0.03872 -0.03880 -3.12931 D39 0.03751 -0.00051 0.00000 -0.03063 -0.03065 0.00686 D40 0.45747 -0.00124 0.00000 -0.00713 -0.00694 0.45053 D41 -2.69771 -0.00130 0.00000 0.00097 0.00121 -2.69649 D42 0.27756 -0.00096 0.00000 -0.07642 -0.07510 0.20246 D43 0.10137 -0.00087 0.00000 -0.05529 -0.05537 0.04600 D44 -3.00816 -0.00157 0.00000 -0.07733 -0.07735 -3.08551 D45 -0.08632 0.00083 0.00000 0.05320 0.05326 -0.03306 D46 3.04452 0.00080 0.00000 0.05955 0.05969 3.10421 D47 -0.47536 -0.00222 0.00000 0.00864 0.00883 -0.46653 D48 -2.52152 -0.00105 0.00000 0.01667 0.01687 -2.50465 D49 1.68882 -0.00085 0.00000 0.02680 0.02682 1.71564 D50 0.03945 -0.00040 0.00000 0.07374 0.07381 0.11326 D51 -2.06383 -0.00005 0.00000 0.09433 0.09451 -1.96932 D52 2.17357 0.00026 0.00000 0.09956 0.09955 2.27312 D53 2.13084 0.00006 0.00000 0.06855 0.06848 2.19932 D54 0.02757 0.00041 0.00000 0.08913 0.08917 0.11674 D55 -2.01821 0.00072 0.00000 0.09437 0.09421 -1.92400 D56 -2.09016 -0.00068 0.00000 0.05264 0.05271 -2.03745 D57 2.08975 -0.00033 0.00000 0.07323 0.07341 2.16316 D58 0.04397 -0.00002 0.00000 0.07847 0.07845 0.12242 D59 0.65847 0.00086 0.00000 0.03812 0.03797 0.69644 D60 -1.52420 0.00083 0.00000 0.02761 0.02765 -1.49656 D61 2.68707 0.00117 0.00000 0.03339 0.03320 2.72027 Item Value Threshold Converged? Maximum Force 0.005390 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.192944 0.001800 NO RMS Displacement 0.035468 0.001200 NO Predicted change in Energy=-1.948639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794812 6.351402 -1.593567 2 6 0 -4.405513 4.054588 -0.282736 3 6 0 -5.390933 5.031628 -0.389866 4 6 0 -5.065895 6.226758 -1.038838 5 1 0 -3.572158 7.190147 -2.273319 6 1 0 -4.663129 3.032235 0.036053 7 1 0 -6.434562 4.812479 -0.118650 8 1 0 -5.842373 6.980516 -1.238121 9 6 0 -4.001756 4.819652 -3.105935 10 1 0 -3.058087 5.149768 -3.550069 11 6 0 -4.223665 3.614527 -2.415275 12 1 0 -3.452028 2.885533 -2.152368 13 6 0 -5.288837 5.172303 -3.774350 14 6 0 -5.629061 3.205166 -2.674919 15 8 0 -6.330717 2.270124 -2.322538 16 8 0 -5.675048 6.113312 -4.448181 17 8 0 -6.231260 4.171011 -3.529849 18 6 0 -2.616649 5.703732 -0.948087 19 1 0 -2.149162 6.465059 -0.264168 20 1 0 -1.852731 5.426841 -1.720821 21 6 0 -2.976525 4.461319 -0.140896 22 1 0 -2.798073 4.664447 0.951958 23 1 0 -2.301287 3.610286 -0.429141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714146 0.000000 3 C 2.395475 1.391811 0.000000 4 C 1.392448 2.392931 1.398267 0.000000 5 H 1.102330 3.806393 3.393308 2.164095 0.000000 6 H 3.798223 1.101452 2.169949 3.394494 4.879717 7 H 3.392925 2.172179 1.100339 2.172598 4.299913 8 H 2.171320 3.396819 2.172901 1.100356 2.503888 9 C 2.162485 2.952761 3.058068 2.717578 2.548931 10 H 2.411346 3.700061 3.929760 3.390794 2.461200 11 C 2.889567 2.185051 2.733674 3.070453 3.637261 12 H 3.527322 2.402363 3.386959 3.874055 4.307987 13 C 2.894512 3.771063 3.388945 2.940171 3.044959 14 C 3.799025 2.818001 2.934986 3.481945 4.502467 15 O 4.859942 3.324382 3.499189 4.347714 5.640806 16 O 3.426484 4.816741 4.209594 3.465192 3.211190 17 O 3.799943 3.727016 3.362485 3.433556 4.214839 18 C 1.491372 2.522381 2.908606 2.506112 2.208770 19 H 2.118581 3.301793 3.546774 3.027249 2.566585 20 H 2.154689 3.235408 3.800856 3.380738 2.524071 21 C 2.520368 1.492500 2.493312 2.878982 3.514044 22 H 3.212320 2.116663 2.942488 3.398103 4.169026 23 H 3.331699 2.155599 3.401128 3.854960 4.222737 6 7 8 9 10 6 H 0.000000 7 H 2.516183 0.000000 8 H 4.313126 2.510834 0.000000 9 C 3.674828 3.852592 3.397931 0.000000 10 H 4.463225 4.825866 4.055736 1.093958 0.000000 11 C 2.557577 3.405530 3.916093 1.406620 2.236805 12 H 2.505489 4.092021 4.828921 2.225378 2.689892 13 C 4.414812 3.847895 3.163620 1.492554 2.242110 14 C 2.883106 3.125188 4.045141 2.332479 3.340251 15 O 2.987409 3.366226 4.858213 3.540884 4.528718 16 O 5.534019 4.584088 3.329343 2.505012 2.929762 17 O 4.058510 3.476937 3.646446 2.360323 3.320754 18 C 3.506210 4.007338 3.481321 2.712274 2.696675 19 H 4.265495 4.595308 3.854100 3.770293 3.654214 20 H 4.088896 4.892603 4.308613 2.627837 2.208121 21 C 2.217707 3.475892 3.970307 3.157682 3.478948 22 H 2.642240 3.793701 4.407764 4.235497 4.535569 23 H 2.475650 4.315742 4.955017 3.394022 3.561312 11 12 13 14 15 11 C 0.000000 12 H 1.093607 0.000000 13 C 2.325584 3.351717 0.000000 14 C 1.486650 2.261570 2.279063 0.000000 15 O 2.501137 2.948650 3.408212 1.220981 0.000000 16 O 3.533149 4.542150 1.220125 3.406448 4.440535 17 O 2.362707 3.357684 1.396613 1.423519 2.254077 18 C 3.016608 3.176538 3.925656 4.277782 5.241477 19 H 4.129934 4.251560 4.883662 5.343064 6.270548 20 H 3.063997 3.033517 4.011059 4.484062 5.511740 21 C 2.728592 2.599081 4.365120 3.877518 4.561962 22 H 3.804327 3.637173 5.366545 4.826824 5.379096 23 H 2.764107 2.195218 4.749292 4.035062 4.649440 16 17 18 19 20 16 O 0.000000 17 O 2.219288 0.000000 18 C 4.666071 4.698952 0.000000 19 H 5.482842 5.708840 1.125125 0.000000 20 H 4.745507 4.901143 1.121319 1.813175 0.000000 21 C 5.344512 4.707715 1.524683 2.171336 2.165943 22 H 6.287900 5.667173 2.173292 2.267654 2.935755 23 H 5.813784 5.037211 2.179742 2.863580 2.273656 21 22 23 21 C 0.000000 22 H 1.125804 0.000000 23 H 1.123962 1.807065 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 1.332778 1.379747 0.220551 2 6 0 1.295077 -1.329426 0.380382 3 6 0 0.853972 -0.600337 1.480833 4 6 0 0.902318 0.795236 1.408812 5 1 0 1.199696 2.462379 0.061402 6 1 0 1.094249 -2.409976 0.307738 7 1 0 0.335246 -1.096182 2.314983 8 1 0 0.466709 1.409070 2.211455 9 6 0 -0.306321 0.715644 -1.023900 10 1 0 0.052628 1.370996 -1.822908 11 6 0 -0.261846 -0.690231 -1.013128 12 1 0 0.223665 -1.312926 -1.769770 13 6 0 -1.512424 1.111012 -0.238585 14 6 0 -1.446320 -1.167054 -0.251688 15 8 0 -1.879689 -2.263726 0.065011 16 8 0 -1.998261 2.175011 0.108651 17 8 0 -2.193918 -0.034537 0.178320 18 6 0 2.375304 0.719985 -0.617330 19 1 0 3.370622 1.144255 -0.308714 20 1 0 2.220456 0.969640 -1.699481 21 6 0 2.407833 -0.796128 -0.459215 22 1 0 3.371163 -1.096420 0.040038 23 1 0 2.398284 -1.285506 -1.470999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538621 0.8516837 0.6486204 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 468.0410204714 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001526 0.001809 -0.006115 Ang= -0.75 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) = -0.504783652205E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161622 0.001301739 -0.000442636 2 6 0.000734200 0.001852145 -0.000826005 3 6 0.001974259 -0.002581157 0.000870603 4 6 0.001913865 0.000698765 -0.001229037 5 1 0.000002772 0.000580441 0.000416208 6 1 -0.000209843 0.000274202 0.001168358 7 1 -0.000044821 0.000166948 0.000344586 8 1 -0.000340331 -0.000411116 -0.000909622 9 6 -0.001949026 -0.002581648 -0.001979835 10 1 0.000226369 0.000841841 0.002223907 11 6 0.001660395 -0.000281623 -0.002684399 12 1 -0.001757070 -0.000950971 -0.000441317 13 6 0.003695550 0.005000556 0.000686611 14 6 -0.002901766 0.003554080 -0.002643804 15 8 0.001036035 0.003755266 -0.003071192 16 8 0.000818278 0.003085538 -0.003162264 17 8 -0.002076914 -0.014115503 0.009782289 18 6 -0.003044633 -0.002147650 0.001709268 19 1 0.001014156 -0.000385229 -0.000380300 20 1 0.001203362 0.002063576 -0.000340547 21 6 -0.001874535 -0.000575725 0.000102924 22 1 0.000662209 -0.000167614 -0.000044697 23 1 -0.000580887 0.001023136 0.000850900 ------------------------------------------------------------------- Cartesian Forces: Max 0.014115503 RMS 0.002699246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009604462 RMS 0.001521990 Search for a saddle point. Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 23 24 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26523 -0.01057 0.00464 0.00726 0.01030 Eigenvalues --- 0.01323 0.01565 0.01791 0.01936 0.02129 Eigenvalues --- 0.02319 0.02423 0.02915 0.03066 0.03778 Eigenvalues --- 0.04089 0.04335 0.04679 0.04961 0.05463 Eigenvalues --- 0.06352 0.06726 0.07679 0.08407 0.09331 Eigenvalues --- 0.09803 0.09980 0.10677 0.11387 0.11614 Eigenvalues --- 0.12195 0.14881 0.15441 0.16490 0.16812 Eigenvalues --- 0.19407 0.21486 0.23113 0.25962 0.28062 Eigenvalues --- 0.30152 0.31241 0.33075 0.33620 0.35017 Eigenvalues --- 0.35441 0.36101 0.36398 0.37860 0.39709 Eigenvalues --- 0.40651 0.40840 0.41229 0.43022 0.45757 Eigenvalues --- 0.47983 0.49175 0.51931 0.59013 0.68891 Eigenvalues --- 0.96617 0.98241 1.20064 Eigenvectors required to have negative eigenvalues: A34 R11 A41 R1 A20 1 0.26089 -0.25189 0.25101 -0.23551 0.22195 R16 R4 D36 R7 R13 1 0.21928 -0.21085 -0.20443 0.18996 0.18891 RFO step: Lambda0=4.036076549D-05 Lambda=-1.05729195D-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)= 0.03027306 RMS(Int)= 0.00676235 Iteration 2 RMS(Cart)= 0.00996489 RMS(Int)= 0.00033363 Iteration 3 RMS(Cart)= 0.00002117 RMS(Int)= 0.00033336 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00176 0.00000 0.00096 0.00104 2.63239 R2 2.08310 0.00019 0.00000 0.00009 0.00009 2.08319 R3 2.81828 -0.00028 0.00000 -0.00019 -0.00011 2.81817 R4 2.63014 -0.00234 0.00000 -0.00010 -0.00020 2.62994 R5 2.08144 0.00013 0.00000 0.00032 0.00032 2.08177 R6 2.82042 -0.00248 0.00000 -0.00955 -0.00960 2.81081 R7 2.64234 0.00141 0.00000 -0.00192 -0.00194 2.64040 R8 2.07934 0.00009 0.00000 0.00037 0.00037 2.07971 R9 2.07937 0.00012 0.00000 0.00020 0.00020 2.07957 R10 2.06728 0.00047 0.00000 0.00436 0.00390 2.07118 R11 2.65813 -0.00043 0.00000 0.00379 0.00313 2.66126 R12 2.82052 -0.00042 0.00000 -0.00362 -0.00363 2.81689 R13 4.17274 0.00010 0.00000 -0.27586 -0.27556 3.89719 R14 2.06662 -0.00056 0.00000 -0.00690 -0.00714 2.05948 R15 2.80936 -0.00040 0.00000 -0.00171 -0.00174 2.80762 R16 4.14836 0.00198 0.00000 0.02914 0.02894 4.17730 R17 2.30570 0.00387 0.00000 0.00240 0.00240 2.30810 R18 2.63922 0.00841 0.00000 0.03144 0.03151 2.67072 R19 2.30732 -0.00436 0.00000 -0.00278 -0.00278 2.30454 R20 2.69006 -0.00960 0.00000 -0.03602 -0.03596 2.65410 R21 2.12618 -0.00007 0.00000 -0.00397 -0.00397 2.12221 R22 2.11899 -0.00001 0.00000 0.00919 0.00958 2.12857 R23 2.88123 -0.00023 0.00000 -0.00220 -0.00158 2.87965 R24 2.12746 0.00003 0.00000 0.00124 0.00124 2.12870 R25 2.12398 -0.00050 0.00000 -0.00284 -0.00279 2.12119 A1 2.09226 0.00024 0.00000 -0.00292 -0.00299 2.08928 A2 2.10579 -0.00098 0.00000 -0.00210 -0.00212 2.10367 A3 2.02390 0.00076 0.00000 0.00576 0.00583 2.02973 A4 2.10396 -0.00008 0.00000 0.00131 0.00130 2.10527 A5 2.08736 0.00010 0.00000 -0.00730 -0.00744 2.07992 A6 2.03686 -0.00008 0.00000 0.00245 0.00254 2.03940 A7 2.06139 0.00030 0.00000 -0.00051 -0.00059 2.06080 A8 2.10917 -0.00013 0.00000 -0.00023 -0.00021 2.10895 A9 2.10030 -0.00017 0.00000 0.00002 0.00008 2.10038 A10 2.06418 0.00020 0.00000 0.00397 0.00409 2.06827 A11 2.10678 -0.00013 0.00000 -0.00593 -0.00601 2.10077 A12 2.10078 -0.00004 0.00000 0.00318 0.00313 2.10391 A13 2.20678 -0.00033 0.00000 -0.00732 -0.00835 2.19843 A14 2.08375 0.00055 0.00000 0.01042 0.01123 2.09498 A15 1.86113 0.00004 0.00000 0.00271 0.00283 1.86396 A16 1.74408 0.00166 0.00000 0.01609 0.01565 1.75973 A17 2.18687 0.00114 0.00000 0.01260 0.01201 2.19888 A18 1.87475 0.00008 0.00000 -0.00395 -0.00379 1.87096 A19 2.12405 -0.00086 0.00000 -0.00441 -0.00408 2.11997 A20 1.91613 -0.00099 0.00000 0.00314 0.00310 1.91923 A21 2.34970 -0.00071 0.00000 0.00118 0.00123 2.35094 A22 1.91145 -0.00273 0.00000 -0.01158 -0.01174 1.89971 A23 2.02197 0.00344 0.00000 0.01031 0.01036 2.03233 A24 2.35142 0.00150 0.00000 0.00658 0.00667 2.35809 A25 1.89439 0.00217 0.00000 0.01023 0.01003 1.90442 A26 2.03736 -0.00366 0.00000 -0.01678 -0.01669 2.02067 A27 1.88191 0.00045 0.00000 0.00181 0.00169 1.88360 A28 1.87284 0.00031 0.00000 0.03752 0.03732 1.91015 A29 1.92535 -0.00123 0.00000 -0.03062 -0.03109 1.89425 A30 1.97855 0.00063 0.00000 0.00390 0.00315 1.98170 A31 1.87855 -0.00062 0.00000 -0.01560 -0.01549 1.86306 A32 1.90461 -0.00015 0.00000 0.01714 0.01622 1.92083 A33 1.90119 0.00098 0.00000 -0.01221 -0.01138 1.88981 A34 1.80286 -0.00086 0.00000 0.06065 0.06118 1.86404 A35 1.97985 0.00015 0.00000 -0.00185 -0.00196 1.97789 A36 1.86836 0.00019 0.00000 0.00859 0.00884 1.87720 A37 1.92249 -0.00013 0.00000 -0.01190 -0.01220 1.91028 A38 1.90655 -0.00035 0.00000 -0.00581 -0.00614 1.90041 A39 1.91710 0.00004 0.00000 0.01517 0.01589 1.93299 A40 1.86537 0.00010 0.00000 -0.00467 -0.00487 1.86050 A41 1.70759 0.00149 0.00000 -0.02214 -0.02174 1.68586 D1 2.93586 0.00078 0.00000 0.01210 0.01234 2.94820 D2 -0.04429 0.00058 0.00000 0.00323 0.00331 -0.04098 D3 -0.58928 0.00099 0.00000 0.01555 0.01574 -0.57354 D4 2.71376 0.00079 0.00000 0.00668 0.00671 2.72046 D5 -1.62687 -0.00068 0.00000 -0.09239 -0.09257 -1.71944 D6 2.61464 0.00055 0.00000 -0.07881 -0.07796 2.53669 D7 0.47727 -0.00026 0.00000 -0.04281 -0.04295 0.43432 D8 1.14550 -0.00057 0.00000 -0.09081 -0.09106 1.05443 D9 -0.89617 0.00066 0.00000 -0.07723 -0.07645 -0.97262 D10 -3.03354 -0.00015 0.00000 -0.04123 -0.04145 -3.07499 D11 -2.92930 -0.00012 0.00000 0.00033 0.00016 -2.92914 D12 0.04480 -0.00011 0.00000 -0.00460 -0.00466 0.04013 D13 0.57392 0.00010 0.00000 0.01109 0.01082 0.58474 D14 -2.73517 0.00011 0.00000 0.00615 0.00600 -2.72917 D15 -0.63535 0.00053 0.00000 -0.03894 -0.03864 -0.67399 D16 1.46895 0.00032 0.00000 -0.04146 -0.04147 1.42749 D17 -2.79227 0.00048 0.00000 -0.04838 -0.04870 -2.84097 D18 2.85429 0.00075 0.00000 -0.02846 -0.02822 2.82607 D19 -1.32459 0.00054 0.00000 -0.03097 -0.03105 -1.35564 D20 0.69737 0.00070 0.00000 -0.03790 -0.03828 0.65908 D21 0.04857 -0.00042 0.00000 0.00248 0.00238 0.05095 D22 3.02930 -0.00024 0.00000 0.01044 0.01055 3.03984 D23 -2.92641 -0.00044 0.00000 0.00741 0.00720 -2.91921 D24 0.05432 -0.00025 0.00000 0.01537 0.01537 0.06969 D25 -1.16125 0.00036 0.00000 0.03608 0.03570 -1.12554 D26 2.58225 -0.00022 0.00000 0.02258 0.02220 2.60445 D27 0.10293 -0.00012 0.00000 -0.00959 -0.00975 0.09318 D28 -2.58042 -0.00062 0.00000 -0.01690 -0.01709 -2.59752 D29 2.70364 0.00057 0.00000 0.00524 0.00531 2.70895 D30 0.02029 0.00007 0.00000 -0.00206 -0.00203 0.01826 D31 -0.54996 0.00105 0.00000 -0.01234 -0.01251 -0.56247 D32 2.60438 0.00055 0.00000 -0.00191 -0.00198 2.60239 D33 3.08706 0.00073 0.00000 -0.01960 -0.01947 3.06759 D34 -0.04179 0.00023 0.00000 -0.00917 -0.00894 -0.05073 D35 -0.51856 -0.00106 0.00000 -0.06114 -0.06210 -0.58067 D36 1.33994 -0.00075 0.00000 -0.00956 -0.00990 1.33004 D37 -2.32075 0.00014 0.00000 -0.00025 -0.00066 -2.32141 D38 -3.12931 -0.00003 0.00000 0.00507 0.00494 -3.12436 D39 0.00686 -0.00012 0.00000 0.01319 0.01329 0.02015 D40 0.45053 -0.00113 0.00000 -0.00732 -0.00712 0.44341 D41 -2.69649 -0.00122 0.00000 0.00079 0.00123 -2.69526 D42 0.20246 -0.00102 0.00000 -0.02469 -0.02471 0.17774 D43 0.04600 -0.00027 0.00000 0.01751 0.01735 0.06336 D44 -3.08551 -0.00064 0.00000 0.02580 0.02575 -3.05976 D45 -0.03306 0.00024 0.00000 -0.01899 -0.01897 -0.05203 D46 3.10421 0.00018 0.00000 -0.01246 -0.01237 3.09185 D47 -0.46653 -0.00145 0.00000 0.05131 0.05166 -0.41488 D48 -2.50465 -0.00079 0.00000 0.03201 0.03252 -2.47213 D49 1.71564 -0.00080 0.00000 0.02701 0.02792 1.74356 D50 0.11326 -0.00049 0.00000 0.05049 0.05054 0.16380 D51 -1.96932 -0.00059 0.00000 0.04484 0.04487 -1.92445 D52 2.27312 -0.00053 0.00000 0.04515 0.04525 2.31838 D53 2.19932 0.00020 0.00000 0.11233 0.11239 2.31171 D54 0.11674 0.00011 0.00000 0.10667 0.10672 0.22346 D55 -1.92400 0.00017 0.00000 0.10699 0.10710 -1.81690 D56 -2.03745 -0.00007 0.00000 0.09636 0.09638 -1.94107 D57 2.16316 -0.00016 0.00000 0.09071 0.09071 2.25387 D58 0.12242 -0.00010 0.00000 0.09103 0.09109 0.21351 D59 0.69644 0.00019 0.00000 0.02161 0.02100 0.71744 D60 -1.49656 0.00007 0.00000 0.02162 0.02096 -1.47560 D61 2.72027 0.00041 0.00000 0.02304 0.02254 2.74281 Item Value Threshold Converged? Maximum Force 0.009604 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.150275 0.001800 NO RMS Displacement 0.033283 0.001200 NO Predicted change in Energy=-1.639448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803518 6.359062 -1.595418 2 6 0 -4.405466 4.051586 -0.291962 3 6 0 -5.394126 5.025702 -0.394391 4 6 0 -5.072593 6.223921 -1.037174 5 1 0 -3.587243 7.211050 -2.260684 6 1 0 -4.658297 3.026246 0.021610 7 1 0 -6.437966 4.800133 -0.128506 8 1 0 -5.846984 6.982704 -1.225792 9 6 0 -3.998237 4.830288 -3.081969 10 1 0 -3.044257 5.171855 -3.499717 11 6 0 -4.216623 3.615102 -2.404563 12 1 0 -3.452395 2.887379 -2.132339 13 6 0 -5.278212 5.181259 -3.760553 14 6 0 -5.616429 3.202328 -2.683035 15 8 0 -6.323749 2.266464 -2.349776 16 8 0 -5.669981 6.134818 -4.415568 17 8 0 -6.213028 4.145405 -3.535833 18 6 0 -2.624893 5.695741 -0.967037 19 1 0 -2.069639 6.440109 -0.335537 20 1 0 -1.919131 5.371892 -1.782986 21 6 0 -2.987277 4.471683 -0.134892 22 1 0 -2.821758 4.708892 0.953797 23 1 0 -2.312460 3.609216 -0.381355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717680 0.000000 3 C 2.397988 1.391705 0.000000 4 C 1.393000 2.391535 1.397241 0.000000 5 H 1.102378 3.811505 3.394646 2.162790 0.000000 6 H 3.801722 1.101623 2.170790 3.393788 4.885551 7 H 3.394466 2.172118 1.100535 2.171887 4.299456 8 H 2.168249 3.397274 2.173975 1.100459 2.495911 9 C 2.141238 2.925124 3.034760 2.697710 2.551756 10 H 2.369027 3.660271 3.896960 3.359331 2.447111 11 C 2.890447 2.165471 2.723435 3.067307 3.653445 12 H 3.530460 2.377122 3.370936 3.867420 4.327677 13 C 2.872238 3.750863 3.371748 2.923391 3.037933 14 C 3.799279 2.811565 2.934622 3.483481 4.512851 15 O 4.865180 3.331826 3.507296 4.353134 5.652020 16 O 3.389280 4.789884 4.180443 3.431961 3.184274 17 O 3.804106 3.714671 3.363657 3.444433 4.233076 18 C 1.491313 2.515832 2.906119 2.505021 2.212646 19 H 2.144809 3.341111 3.613339 3.091401 2.569759 20 H 2.135556 3.185627 3.758142 3.350599 2.528497 21 C 2.522218 1.487418 2.483385 2.869320 3.518960 22 H 3.191459 2.119457 2.921482 3.365344 4.144834 23 H 3.355421 2.141110 3.391646 3.858123 4.257952 6 7 8 9 10 6 H 0.000000 7 H 2.517227 0.000000 8 H 4.315386 2.513346 0.000000 9 C 3.649993 3.830944 3.390598 0.000000 10 H 4.428149 4.797968 4.037968 1.096020 0.000000 11 C 2.535379 3.393980 3.922795 1.408278 2.235460 12 H 2.472444 4.072789 4.829862 2.230389 2.693534 13 C 4.396947 3.831717 3.161284 1.490635 2.249151 14 C 2.874740 3.123063 4.058073 2.329795 3.340969 15 O 2.995742 3.371433 4.871710 3.537980 4.529760 16 O 5.511378 4.555226 3.305285 2.504998 2.942874 17 O 4.040434 3.476945 3.677029 2.362277 3.331068 18 C 3.498336 4.005592 3.479238 2.666087 2.620074 19 H 4.299205 4.670616 3.918583 3.722083 3.545473 20 H 4.032574 4.846037 4.281730 2.510653 2.062302 21 C 2.214969 3.466291 3.958941 3.136225 3.437373 22 H 2.659539 3.775800 4.367244 4.205503 4.483038 23 H 2.450548 4.301396 4.958463 3.409718 3.563923 11 12 13 14 15 11 C 0.000000 12 H 1.089830 0.000000 13 C 2.327774 3.353592 0.000000 14 C 1.485728 2.255106 2.278509 0.000000 15 O 2.502360 2.945758 3.402862 1.219510 0.000000 16 O 3.536292 4.547162 1.221394 3.406470 4.433856 17 O 2.355128 3.342682 1.413285 1.404489 2.224727 18 C 2.988167 3.151124 3.886969 4.255707 5.230051 19 H 4.107441 4.214546 4.859051 5.345436 6.290780 20 H 2.958232 2.940365 3.902632 4.380309 5.419003 21 C 2.719638 2.591553 4.347103 3.875143 4.571734 22 H 3.797448 3.638660 5.336890 4.827678 5.398425 23 H 2.778352 2.210530 4.762981 4.047159 4.665630 16 17 18 19 20 16 O 0.000000 17 O 2.242008 0.000000 18 C 4.621441 4.677282 0.000000 19 H 5.449983 5.716225 1.123024 0.000000 20 H 4.645581 4.797322 1.126388 1.805228 0.000000 21 C 5.318563 4.698758 1.523845 2.181059 2.160446 22 H 6.243054 5.654645 2.168462 2.285864 2.957074 23 H 5.824645 5.045063 2.189571 2.841657 2.286111 21 22 23 21 C 0.000000 22 H 1.126458 0.000000 23 H 1.122484 1.803136 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 1.341733 1.372912 0.214934 2 6 0 1.271562 -1.338431 0.386621 3 6 0 0.840890 -0.599020 1.484180 4 6 0 0.907681 0.794403 1.405470 5 1 0 1.230497 2.459086 0.062979 6 1 0 1.057091 -2.416754 0.317379 7 1 0 0.312295 -1.084027 2.318766 8 1 0 0.490621 1.420563 2.208585 9 6 0 -0.279373 0.707318 -1.015472 10 1 0 0.114302 1.350055 -1.811191 11 6 0 -0.260590 -0.700792 -1.004491 12 1 0 0.219199 -1.340619 -1.744866 13 6 0 -1.483099 1.128103 -0.243478 14 6 0 -1.460090 -1.150275 -0.251796 15 8 0 -1.922721 -2.231595 0.070577 16 8 0 -1.942990 2.202012 0.112926 17 8 0 -2.195596 -0.025309 0.155724 18 6 0 2.359128 0.687924 -0.633425 19 1 0 3.372348 1.127721 -0.430580 20 1 0 2.124329 0.898871 -1.714685 21 6 0 2.396688 -0.822931 -0.438462 22 1 0 3.355632 -1.099426 0.083922 23 1 0 2.406961 -1.351591 -1.428605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565885 0.8584009 0.6523549 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 468.7877396210 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.002885 0.000486 0.006440 Ang= 0.81 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) = -0.498552298181E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286859 -0.000054635 0.001518285 2 6 -0.001323333 -0.001191388 -0.002066198 3 6 -0.001315991 0.001331510 -0.000663366 4 6 -0.001183671 0.000623451 0.001527988 5 1 0.000361524 0.000188466 0.000244241 6 1 -0.000524937 0.000282797 0.001788584 7 1 0.000032988 0.000354457 0.000628773 8 1 -0.000754478 -0.000670070 -0.000806727 9 6 0.000156269 0.000957949 -0.003472753 10 1 -0.001627918 -0.000692369 -0.000851813 11 6 -0.000179229 0.001024299 0.002062704 12 1 0.000977598 -0.002574085 -0.001532317 13 6 -0.002729976 0.000965616 -0.000238467 14 6 0.001358930 -0.000880799 -0.000551117 15 8 -0.001099806 -0.004014660 0.001561143 16 8 0.000880921 -0.003916466 0.000308722 17 8 0.000183067 0.007900048 -0.001861782 18 6 0.002438624 -0.004904525 -0.003426770 19 1 -0.001692289 0.000207747 0.000753538 20 1 0.002831214 0.002342439 0.002265261 21 6 0.001374231 0.001533115 0.003077392 22 1 0.000047664 -0.000361207 0.000094356 23 1 0.001501740 0.001548311 -0.000359678 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900048 RMS 0.001910053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760333 RMS 0.001138775 Search for a saddle point. Step number 31 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 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 --- -0.26330 -0.00150 0.00488 0.00918 0.01020 Eigenvalues --- 0.01331 0.01570 0.01797 0.01961 0.02137 Eigenvalues --- 0.02314 0.02423 0.02925 0.03066 0.03937 Eigenvalues --- 0.04173 0.04344 0.04681 0.04976 0.05474 Eigenvalues --- 0.06377 0.06731 0.07719 0.08434 0.09354 Eigenvalues --- 0.09827 0.09983 0.10679 0.11377 0.11614 Eigenvalues --- 0.12192 0.14906 0.15418 0.16483 0.16754 Eigenvalues --- 0.19372 0.21497 0.23013 0.25949 0.28076 Eigenvalues --- 0.30283 0.31228 0.33112 0.33762 0.35037 Eigenvalues --- 0.35438 0.36123 0.36404 0.37838 0.39768 Eigenvalues --- 0.40636 0.40829 0.41274 0.43031 0.45668 Eigenvalues --- 0.47947 0.49107 0.51965 0.59029 0.68871 Eigenvalues --- 0.96806 0.98524 1.19238 Eigenvectors required to have negative eigenvalues: A34 R11 A41 R1 A20 1 0.26208 -0.25068 0.24748 -0.23530 0.22460 R16 R4 D36 R13 R7 1 0.21373 -0.20981 -0.20910 0.19548 0.18909 RFO step: Lambda0=8.702333961D-07 Lambda=-3.06114015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.09272814 RMS(Int)= 0.00706425 Iteration 2 RMS(Cart)= 0.01459212 RMS(Int)= 0.00092627 Iteration 3 RMS(Cart)= 0.00016005 RMS(Int)= 0.00092084 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00092084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 0.00178 0.00000 -0.00066 -0.00057 2.63181 R2 2.08319 0.00007 0.00000 -0.00044 -0.00044 2.08275 R3 2.81817 0.00069 0.00000 -0.00431 -0.00462 2.81355 R4 2.62994 0.00138 0.00000 0.00125 0.00151 2.63146 R5 2.08177 0.00037 0.00000 0.00161 0.00161 2.08337 R6 2.81081 0.00297 0.00000 -0.00268 -0.00267 2.80815 R7 2.64040 -0.00104 0.00000 -0.00038 -0.00001 2.64039 R8 2.07971 0.00005 0.00000 0.00022 0.00022 2.07993 R9 2.07957 0.00021 0.00000 -0.00005 -0.00005 2.07951 R10 2.07118 -0.00087 0.00000 -0.00317 -0.00382 2.06735 R11 2.66126 0.00162 0.00000 0.00045 -0.00022 2.66104 R12 2.81689 0.00045 0.00000 -0.00433 -0.00433 2.81256 R13 3.89719 0.00310 0.00000 0.18225 0.18325 4.08044 R14 2.05948 0.00244 0.00000 0.00279 0.00276 2.06224 R15 2.80762 0.00110 0.00000 0.00510 0.00505 2.81267 R16 4.17730 0.00203 0.00000 0.14665 0.14576 4.32306 R17 2.30810 -0.00351 0.00000 0.00068 0.00068 2.30878 R18 2.67072 -0.00328 0.00000 0.00469 0.00478 2.67550 R19 2.30454 0.00415 0.00000 -0.00050 -0.00050 2.30404 R20 2.65410 0.00476 0.00000 -0.00741 -0.00736 2.64674 R21 2.12221 -0.00028 0.00000 0.00447 0.00447 2.12668 R22 2.12857 0.00063 0.00000 -0.00545 -0.00432 2.12424 R23 2.87965 -0.00069 0.00000 -0.00092 -0.00069 2.87896 R24 2.12870 0.00002 0.00000 0.00055 0.00055 2.12925 R25 2.12119 0.00039 0.00000 -0.00019 -0.00085 2.12034 A1 2.08928 -0.00054 0.00000 0.00779 0.00829 2.09756 A2 2.10367 0.00135 0.00000 -0.01417 -0.01551 2.08815 A3 2.02973 -0.00083 0.00000 0.00361 0.00443 2.03416 A4 2.10527 -0.00052 0.00000 -0.01119 -0.01101 2.09426 A5 2.07992 0.00024 0.00000 0.00848 0.00726 2.08719 A6 2.03940 0.00009 0.00000 -0.00996 -0.00960 2.02980 A7 2.06080 -0.00048 0.00000 0.00271 0.00237 2.06317 A8 2.10895 0.00030 0.00000 -0.00160 -0.00141 2.10754 A9 2.10038 0.00022 0.00000 -0.00137 -0.00116 2.09922 A10 2.06827 -0.00015 0.00000 -0.00356 -0.00412 2.06414 A11 2.10077 0.00057 0.00000 0.00226 0.00244 2.10321 A12 2.10391 -0.00043 0.00000 -0.00099 -0.00068 2.10323 A13 2.19843 -0.00075 0.00000 0.00238 0.00038 2.19881 A14 2.09498 0.00044 0.00000 0.01296 0.01495 2.10993 A15 1.86396 0.00043 0.00000 0.00492 0.00423 1.86819 A16 1.75973 0.00044 0.00000 0.08344 0.07973 1.83946 A17 2.19888 -0.00025 0.00000 0.01188 0.01113 2.21001 A18 1.87096 -0.00047 0.00000 -0.00461 -0.00438 1.86658 A19 2.11997 0.00051 0.00000 -0.02076 -0.02076 2.09921 A20 1.91923 0.00023 0.00000 -0.10069 -0.10050 1.81873 A21 2.35094 0.00066 0.00000 0.00070 0.00098 2.35192 A22 1.89971 0.00076 0.00000 -0.00049 -0.00144 1.89827 A23 2.03233 -0.00141 0.00000 0.00035 0.00063 2.03297 A24 2.35809 -0.00117 0.00000 -0.00186 -0.00146 2.35663 A25 1.90442 -0.00117 0.00000 0.00361 0.00267 1.90709 A26 2.02067 0.00235 0.00000 -0.00179 -0.00139 2.01928 A27 1.88360 0.00051 0.00000 0.00201 0.00087 1.88447 A28 1.91015 -0.00062 0.00000 -0.01912 -0.01832 1.89183 A29 1.89425 0.00094 0.00000 0.00976 0.00904 1.90329 A30 1.98170 -0.00083 0.00000 0.00721 0.00467 1.98637 A31 1.86306 -0.00026 0.00000 -0.00794 -0.00815 1.85490 A32 1.92083 -0.00030 0.00000 -0.01351 -0.01333 1.90750 A33 1.88981 0.00115 0.00000 0.02358 0.02542 1.91524 A34 1.86404 0.00192 0.00000 -0.08416 -0.08475 1.77929 A35 1.97789 0.00009 0.00000 0.00348 0.00131 1.97921 A36 1.87720 -0.00072 0.00000 -0.01048 -0.00997 1.86723 A37 1.91028 0.00141 0.00000 0.01258 0.01351 1.92379 A38 1.90041 0.00061 0.00000 -0.00205 -0.00131 1.89910 A39 1.93299 -0.00161 0.00000 -0.00388 -0.00326 1.92973 A40 1.86050 0.00025 0.00000 -0.00021 -0.00082 1.85968 A41 1.68586 0.00186 0.00000 0.02494 0.02514 1.71099 D1 2.94820 0.00051 0.00000 -0.01118 -0.01058 2.93762 D2 -0.04098 0.00060 0.00000 0.00583 0.00608 -0.03491 D3 -0.57354 0.00026 0.00000 -0.01871 -0.01793 -0.59146 D4 2.72046 0.00035 0.00000 -0.00170 -0.00127 2.71919 D5 -1.71944 0.00088 0.00000 0.13769 0.13789 -1.58155 D6 2.53669 0.00100 0.00000 0.15218 0.15260 2.68929 D7 0.43432 -0.00057 0.00000 0.11079 0.11034 0.54467 D8 1.05443 0.00068 0.00000 0.13146 0.13181 1.18625 D9 -0.97262 0.00080 0.00000 0.14594 0.14653 -0.82609 D10 -3.07499 -0.00077 0.00000 0.10456 0.10427 -2.97072 D11 -2.92914 -0.00063 0.00000 -0.02724 -0.02766 -2.95680 D12 0.04013 -0.00039 0.00000 -0.02905 -0.02906 0.01107 D13 0.58474 -0.00003 0.00000 0.01350 0.01295 0.59769 D14 -2.72917 0.00020 0.00000 0.01170 0.01155 -2.71762 D15 -0.67399 -0.00037 0.00000 0.08122 0.08120 -0.59278 D16 1.42749 -0.00004 0.00000 0.07363 0.07358 1.50107 D17 -2.84097 0.00060 0.00000 0.07422 0.07413 -2.76685 D18 2.82607 0.00033 0.00000 0.12091 0.12083 2.94690 D19 -1.35564 0.00066 0.00000 0.11331 0.11321 -1.24244 D20 0.65908 0.00130 0.00000 0.11391 0.11375 0.77283 D21 0.05095 -0.00046 0.00000 -0.04199 -0.04184 0.00911 D22 3.03984 -0.00047 0.00000 -0.05873 -0.05821 2.98164 D23 -2.91921 -0.00071 0.00000 -0.04017 -0.04042 -2.95962 D24 0.06969 -0.00072 0.00000 -0.05691 -0.05679 0.01290 D25 -1.12554 0.00070 0.00000 -0.13505 -0.13645 -1.26199 D26 2.60445 0.00028 0.00000 -0.18040 -0.18221 2.42224 D27 0.09318 -0.00067 0.00000 -0.09922 -0.10111 -0.00793 D28 -2.59752 -0.00032 0.00000 -0.06228 -0.06389 -2.66140 D29 2.70895 -0.00023 0.00000 -0.05630 -0.05723 2.65173 D30 0.01826 0.00012 0.00000 -0.01935 -0.02000 -0.00174 D31 -0.56247 0.00093 0.00000 0.13085 0.13086 -0.43161 D32 2.60239 0.00034 0.00000 0.09871 0.09903 2.70142 D33 3.06759 0.00095 0.00000 0.09461 0.09471 -3.12088 D34 -0.05073 0.00036 0.00000 0.06246 0.06288 0.01215 D35 -0.58067 0.00104 0.00000 0.22608 0.22389 -0.35677 D36 1.33004 0.00022 0.00000 -0.07952 -0.08300 1.24704 D37 -2.32141 -0.00044 0.00000 -0.11588 -0.11935 -2.44076 D38 -3.12436 -0.00041 0.00000 -0.04897 -0.04885 3.10997 D39 0.02015 -0.00069 0.00000 -0.02991 -0.02950 -0.00935 D40 0.44341 0.00014 0.00000 -0.02401 -0.02408 0.41933 D41 -2.69526 -0.00014 0.00000 -0.00496 -0.00473 -2.70000 D42 0.17774 0.00106 0.00000 0.17009 0.16890 0.34665 D43 0.06336 -0.00079 0.00000 -0.08125 -0.08136 -0.01800 D44 -3.05976 -0.00129 0.00000 -0.10677 -0.10663 3.11680 D45 -0.05203 0.00090 0.00000 0.06916 0.06901 0.01697 D46 3.09185 0.00069 0.00000 0.08410 0.08418 -3.10715 D47 -0.41488 -0.00046 0.00000 -0.16855 -0.16741 -0.58228 D48 -2.47213 -0.00008 0.00000 -0.14686 -0.14616 -2.61829 D49 1.74356 -0.00018 0.00000 -0.13899 -0.13921 1.60435 D50 0.16380 0.00047 0.00000 -0.13219 -0.13200 0.03180 D51 -1.92445 0.00090 0.00000 -0.11976 -0.11936 -2.04382 D52 2.31838 0.00116 0.00000 -0.11604 -0.11572 2.20266 D53 2.31171 -0.00116 0.00000 -0.16223 -0.16239 2.14932 D54 0.22346 -0.00073 0.00000 -0.14980 -0.14976 0.07370 D55 -1.81690 -0.00047 0.00000 -0.14608 -0.14612 -1.96301 D56 -1.94107 -0.00098 0.00000 -0.16570 -0.16520 -2.10627 D57 2.25387 -0.00055 0.00000 -0.15328 -0.15257 2.10130 D58 0.21351 -0.00030 0.00000 -0.14956 -0.14892 0.06459 D59 0.71744 0.00077 0.00000 -0.12095 -0.12099 0.59645 D60 -1.47560 0.00078 0.00000 -0.13172 -0.13015 -1.60575 D61 2.74281 0.00077 0.00000 -0.12703 -0.12634 2.61647 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.372091 0.001800 NO RMS Displacement 0.093581 0.001200 NO Predicted change in Energy=-2.743090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823988 6.351324 -1.616777 2 6 0 -4.357773 4.038476 -0.298658 3 6 0 -5.366844 4.994006 -0.387045 4 6 0 -5.090090 6.186532 -1.060510 5 1 0 -3.628701 7.182955 -2.313179 6 1 0 -4.589312 3.024707 0.067548 7 1 0 -6.397556 4.753677 -0.084872 8 1 0 -5.895991 6.901603 -1.284438 9 6 0 -3.976272 4.765588 -3.073793 10 1 0 -2.994365 5.065462 -3.451631 11 6 0 -4.270720 3.568126 -2.393865 12 1 0 -3.569783 2.767337 -2.152339 13 6 0 -5.223738 5.193493 -3.763642 14 6 0 -5.701469 3.257559 -2.661891 15 8 0 -6.459326 2.352360 -2.357212 16 8 0 -5.527404 6.126436 -4.491711 17 8 0 -6.247292 4.258847 -3.475014 18 6 0 -2.638499 5.760003 -0.937304 19 1 0 -2.220377 6.523601 -0.224142 20 1 0 -1.835641 5.568794 -1.700494 21 6 0 -2.942510 4.475008 -0.177465 22 1 0 -2.743236 4.645134 0.918399 23 1 0 -2.253375 3.651805 -0.503644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715075 0.000000 3 C 2.394778 1.392506 0.000000 4 C 1.392696 2.393920 1.397236 0.000000 5 H 1.102145 3.804943 3.394501 2.167416 0.000000 6 H 3.806449 1.102473 2.165491 3.394177 4.886887 7 H 3.394475 2.172080 1.100651 2.171270 4.305032 8 H 2.169435 3.396376 2.173531 1.100430 2.505607 9 C 2.158853 2.894064 3.033889 2.704253 2.557930 10 H 2.389227 3.585362 3.876268 3.371397 2.486409 11 C 2.923974 2.149116 2.694800 3.050451 3.672286 12 H 3.632687 2.381776 3.362104 3.897989 4.418940 13 C 2.812277 3.753675 3.385511 2.882865 2.933589 14 C 3.766773 2.828466 2.881345 3.393684 4.452719 15 O 4.846129 3.390746 3.471796 4.272835 5.599020 16 O 3.349245 4.827971 4.261040 3.459479 3.076898 17 O 3.701878 3.702442 3.294115 3.299229 4.093566 18 C 1.488869 2.515438 2.886764 2.491466 2.213216 19 H 2.130887 3.278698 3.502350 3.008052 2.604266 20 H 2.138431 3.266217 3.811159 3.373814 2.489170 21 C 2.523725 1.486008 2.488108 2.884646 3.516406 22 H 3.241331 2.110922 2.951138 3.435070 4.203294 23 H 3.315614 2.149425 3.392461 3.844723 4.199401 6 7 8 9 10 6 H 0.000000 7 H 2.506454 0.000000 8 H 4.308781 2.510799 0.000000 9 C 3.643421 3.846610 3.383736 0.000000 10 H 4.369573 4.797290 4.060489 1.093996 0.000000 11 C 2.540740 3.355654 3.870969 1.408161 2.233824 12 H 2.456334 4.026942 4.822515 2.237704 2.701972 13 C 4.447938 3.886469 3.084804 1.488343 2.254739 14 C 2.956510 3.060055 3.900548 2.328115 3.349719 15 O 3.135038 3.306610 4.707845 3.535918 4.534824 16 O 5.593531 4.697006 3.320142 2.503679 2.936616 17 O 4.101432 3.429358 3.450535 2.361206 3.351523 18 C 3.506743 3.983697 3.469151 2.709813 2.632655 19 H 4.235469 4.538815 3.844119 3.780779 3.625178 20 H 4.145005 4.907720 4.293708 2.667095 2.159275 21 C 2.208023 3.467502 3.979548 3.088984 3.327385 22 H 2.599563 3.791093 4.459148 4.180010 4.397375 23 H 2.485179 4.308564 4.943630 3.288549 3.352331 11 12 13 14 15 11 C 0.000000 12 H 1.091289 0.000000 13 C 2.329453 3.349343 0.000000 14 C 1.488399 2.245895 2.278140 0.000000 15 O 2.503882 2.926369 3.402463 1.219246 0.000000 16 O 3.539091 4.537454 1.221753 3.407198 4.434886 17 O 2.356441 3.338132 1.415815 1.400596 2.220165 18 C 3.096779 3.361496 3.872026 4.314883 5.312899 19 H 4.200766 4.432647 4.828812 5.359818 6.318063 20 H 3.226926 3.325595 3.984550 4.605510 5.670555 21 C 2.738432 2.685096 4.310556 3.907226 4.650261 22 H 3.803188 3.693065 5.326828 4.847162 5.458549 23 H 2.765795 2.287665 4.671986 4.086908 4.776431 16 17 18 19 20 16 O 0.000000 17 O 2.244950 0.000000 18 C 4.594982 4.660132 0.000000 19 H 5.413530 5.649187 1.125392 0.000000 20 H 4.661649 4.932297 1.124100 1.799803 0.000000 21 C 5.293544 4.673557 1.523480 2.172645 2.177417 22 H 6.262198 5.632912 2.167380 2.259959 2.921554 23 H 5.722565 5.014869 2.186523 2.885554 2.298217 21 22 23 21 C 0.000000 22 H 1.126752 0.000000 23 H 1.122035 1.802463 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 1.306647 1.350074 0.302361 2 6 0 1.290069 -1.364888 0.283870 3 6 0 0.835114 -0.711364 1.426234 4 6 0 0.849075 0.685755 1.437663 5 1 0 1.155001 2.436673 0.197344 6 1 0 1.132425 -2.450087 0.170129 7 1 0 0.325910 -1.267800 2.227810 8 1 0 0.362698 1.242606 2.252710 9 6 0 -0.263018 0.695286 -1.027319 10 1 0 0.176486 1.329835 -1.802569 11 6 0 -0.285021 -0.712700 -1.024734 12 1 0 0.123606 -1.371601 -1.792708 13 6 0 -1.444565 1.151365 -0.245588 14 6 0 -1.479423 -1.126499 -0.238917 15 8 0 -1.990036 -2.193448 0.056810 16 8 0 -1.912112 2.240748 0.049919 17 8 0 -2.145190 0.014850 0.225569 18 6 0 2.397107 0.748423 -0.513510 19 1 0 3.382624 1.126211 -0.122947 20 1 0 2.313135 1.121625 -1.570519 21 6 0 2.402870 -0.775021 -0.504768 22 1 0 3.363506 -1.132013 -0.036469 23 1 0 2.390180 -1.175232 -1.552925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607345 0.8613073 0.6525415 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 469.0390339573 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.015782 0.003437 0.003925 Ang= -1.90 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) = -0.511188223014E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314772 -0.000917317 0.001018975 2 6 -0.002467467 -0.003030334 -0.000272993 3 6 -0.002271779 0.002628779 -0.000564713 4 6 -0.001985985 -0.000096685 0.000639054 5 1 0.000072216 0.000250918 0.000327937 6 1 -0.000251198 -0.000106599 0.000414105 7 1 -0.000006970 0.000124077 0.000261786 8 1 -0.000499430 -0.000225593 0.000040281 9 6 0.000957733 0.001741011 -0.001501118 10 1 -0.000981797 -0.000599901 -0.001067667 11 6 0.000337951 0.000325014 0.002911796 12 1 0.001478196 -0.000701342 -0.000574057 13 6 -0.002669124 -0.000055580 -0.001352636 14 6 0.001984527 -0.001634369 0.000509772 15 8 -0.001985926 -0.004634234 0.002867758 16 8 -0.000003735 -0.003600997 0.002491117 17 8 0.001357609 0.009579547 -0.005923860 18 6 0.004145679 -0.001618796 -0.002242413 19 1 -0.001020375 0.000149618 0.000125576 20 1 0.001056307 -0.000013586 0.001196086 21 6 0.002068853 0.001979477 0.001310871 22 1 0.000764864 -0.000248450 0.000088843 23 1 0.000234623 0.000705343 -0.000704500 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579547 RMS 0.002059558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007297820 RMS 0.001356206 Search for a saddle point. Step number 32 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 21 22 23 24 25 27 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 --- -0.26965 0.00124 0.00264 0.00869 0.01008 Eigenvalues --- 0.01322 0.01518 0.01772 0.01923 0.02111 Eigenvalues --- 0.02309 0.02432 0.02913 0.03090 0.03942 Eigenvalues --- 0.04178 0.04366 0.04695 0.04956 0.05486 Eigenvalues --- 0.06351 0.06782 0.07772 0.08467 0.09347 Eigenvalues --- 0.09694 0.09953 0.10700 0.11403 0.11624 Eigenvalues --- 0.12207 0.15071 0.15669 0.16535 0.16895 Eigenvalues --- 0.19516 0.21585 0.23690 0.26021 0.28303 Eigenvalues --- 0.30451 0.31330 0.33425 0.34017 0.35044 Eigenvalues --- 0.35569 0.36126 0.36419 0.37969 0.39888 Eigenvalues --- 0.40677 0.40910 0.41418 0.43029 0.45879 Eigenvalues --- 0.48168 0.49323 0.51992 0.59106 0.68981 Eigenvalues --- 0.96884 0.98654 1.21508 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26486 -0.25237 0.24203 -0.23738 -0.21188 R13 A20 A16 R16 D36 1 0.20655 0.20486 0.20247 0.19832 -0.19558 RFO step: Lambda0=3.978888150D-06 Lambda=-7.26484311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01654409 RMS(Int)= 0.00017316 Iteration 2 RMS(Cart)= 0.00025135 RMS(Int)= 0.00004334 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63181 0.00242 0.00000 0.00096 0.00097 2.63278 R2 2.08275 -0.00001 0.00000 0.00046 0.00046 2.08321 R3 2.81355 0.00176 0.00000 0.00368 0.00369 2.81724 R4 2.63146 0.00262 0.00000 0.00116 0.00115 2.63260 R5 2.08337 0.00029 0.00000 -0.00021 -0.00021 2.08316 R6 2.80815 0.00490 0.00000 0.00940 0.00939 2.81754 R7 2.64039 -0.00114 0.00000 -0.00017 -0.00017 2.64022 R8 2.07993 0.00005 0.00000 -0.00007 -0.00007 2.07986 R9 2.07951 0.00021 0.00000 0.00045 0.00045 2.07996 R10 2.06735 -0.00110 0.00000 -0.00184 -0.00181 2.06554 R11 2.66104 0.00150 0.00000 0.00092 0.00098 2.66202 R12 2.81256 0.00033 0.00000 0.00155 0.00155 2.81411 R13 4.08044 0.00121 0.00000 0.10361 0.10359 4.18403 R14 2.06224 0.00125 0.00000 0.00300 0.00301 2.06525 R15 2.81267 0.00129 0.00000 0.00181 0.00183 2.81449 R16 4.32306 -0.00033 0.00000 -0.07451 -0.07450 4.24856 R17 2.30878 -0.00423 0.00000 -0.00235 -0.00235 2.30643 R18 2.67550 -0.00442 0.00000 -0.01296 -0.01299 2.66252 R19 2.30404 0.00539 0.00000 0.00259 0.00259 2.30663 R20 2.64674 0.00730 0.00000 0.01608 0.01606 2.66280 R21 2.12668 -0.00020 0.00000 0.00074 0.00074 2.12742 R22 2.12424 0.00083 0.00000 -0.00243 -0.00246 2.12179 R23 2.87896 -0.00044 0.00000 -0.00116 -0.00120 2.87776 R24 2.12925 0.00018 0.00000 -0.00114 -0.00114 2.12811 R25 2.12034 0.00000 0.00000 0.00015 0.00016 2.12049 A1 2.09756 -0.00088 0.00000 -0.00406 -0.00406 2.09351 A2 2.08815 0.00186 0.00000 0.00773 0.00773 2.09588 A3 2.03416 -0.00101 0.00000 -0.00617 -0.00619 2.02797 A4 2.09426 -0.00018 0.00000 -0.00045 -0.00044 2.09382 A5 2.08719 -0.00009 0.00000 0.00386 0.00382 2.09100 A6 2.02980 0.00023 0.00000 -0.00018 -0.00019 2.02961 A7 2.06317 -0.00060 0.00000 -0.00019 -0.00023 2.06294 A8 2.10754 0.00028 0.00000 -0.00006 -0.00005 2.10749 A9 2.09922 0.00032 0.00000 0.00094 0.00095 2.10017 A10 2.06414 -0.00007 0.00000 -0.00046 -0.00048 2.06367 A11 2.10321 0.00057 0.00000 0.00380 0.00381 2.10702 A12 2.10323 -0.00049 0.00000 -0.00341 -0.00340 2.09983 A13 2.19881 -0.00035 0.00000 0.00413 0.00422 2.20303 A14 2.10993 -0.00022 0.00000 -0.00785 -0.00796 2.10197 A15 1.86819 0.00060 0.00000 -0.00052 -0.00053 1.86765 A16 1.83946 -0.00055 0.00000 -0.01768 -0.01760 1.82186 A17 2.21001 -0.00050 0.00000 -0.00854 -0.00845 2.20156 A18 1.86658 -0.00038 0.00000 0.00060 0.00059 1.86717 A19 2.09921 0.00061 0.00000 0.00411 0.00400 2.10321 A20 1.81873 0.00052 0.00000 0.00806 0.00811 1.82684 A21 2.35192 0.00063 0.00000 0.00023 0.00023 2.35214 A22 1.89827 0.00131 0.00000 0.00450 0.00451 1.90279 A23 2.03297 -0.00195 0.00000 -0.00475 -0.00476 2.02821 A24 2.35663 -0.00151 0.00000 -0.00496 -0.00499 2.35164 A25 1.90709 -0.00171 0.00000 -0.00426 -0.00425 1.90284 A26 2.01928 0.00323 0.00000 0.00941 0.00938 2.02867 A27 1.88447 0.00017 0.00000 -0.00021 -0.00022 1.88425 A28 1.89183 -0.00034 0.00000 -0.01379 -0.01388 1.87795 A29 1.90329 0.00175 0.00000 0.01502 0.01510 1.91839 A30 1.98637 -0.00143 0.00000 -0.00462 -0.00467 1.98170 A31 1.85490 -0.00029 0.00000 0.00426 0.00435 1.85925 A32 1.90750 0.00017 0.00000 -0.00303 -0.00311 1.90439 A33 1.91524 0.00020 0.00000 0.00259 0.00246 1.91770 A34 1.77929 0.00250 0.00000 -0.02205 -0.02207 1.75722 A35 1.97921 0.00044 0.00000 0.00292 0.00291 1.98211 A36 1.86723 -0.00038 0.00000 0.00667 0.00663 1.87386 A37 1.92379 0.00101 0.00000 -0.00263 -0.00260 1.92119 A38 1.89910 0.00042 0.00000 0.00513 0.00509 1.90419 A39 1.92973 -0.00131 0.00000 -0.01026 -0.01034 1.91938 A40 1.85968 -0.00019 0.00000 -0.00133 -0.00128 1.85840 A41 1.71099 0.00158 0.00000 0.02253 0.02254 1.73354 D1 2.93762 0.00009 0.00000 0.01566 0.01563 2.95326 D2 -0.03491 0.00005 0.00000 0.01646 0.01645 -0.01845 D3 -0.59146 -0.00023 0.00000 0.00700 0.00696 -0.58450 D4 2.71919 -0.00026 0.00000 0.00779 0.00778 2.72698 D5 -1.58155 0.00066 0.00000 0.01720 0.01713 -1.56443 D6 2.68929 0.00026 0.00000 0.01161 0.01158 2.70088 D7 0.54467 -0.00032 0.00000 0.00023 0.00028 0.54495 D8 1.18625 0.00035 0.00000 0.00915 0.00908 1.19533 D9 -0.82609 -0.00005 0.00000 0.00356 0.00354 -0.82255 D10 -2.97072 -0.00063 0.00000 -0.00782 -0.00776 -2.97848 D11 -2.95680 -0.00016 0.00000 0.00035 0.00039 -2.95641 D12 0.01107 -0.00015 0.00000 0.00488 0.00490 0.01597 D13 0.59769 -0.00011 0.00000 -0.00844 -0.00841 0.58928 D14 -2.71762 -0.00009 0.00000 -0.00391 -0.00389 -2.72152 D15 -0.59278 -0.00041 0.00000 0.01502 0.01501 -0.57777 D16 1.50107 0.00013 0.00000 0.02767 0.02770 1.52876 D17 -2.76685 0.00021 0.00000 0.02844 0.02850 -2.73834 D18 2.94690 -0.00026 0.00000 0.00665 0.00664 2.95354 D19 -1.24244 0.00027 0.00000 0.01930 0.01932 -1.22311 D20 0.77283 0.00035 0.00000 0.02008 0.02013 0.79296 D21 0.00911 -0.00042 0.00000 -0.00498 -0.00498 0.00413 D22 2.98164 -0.00028 0.00000 -0.00505 -0.00507 2.97657 D23 -2.95962 -0.00043 0.00000 -0.00939 -0.00937 -2.96899 D24 0.01290 -0.00028 0.00000 -0.00946 -0.00946 0.00345 D25 -1.26199 0.00073 0.00000 0.01485 0.01488 -1.24711 D26 2.42224 0.00049 0.00000 0.02529 0.02532 2.44756 D27 -0.00793 -0.00032 0.00000 0.00765 0.00770 -0.00023 D28 -2.66140 0.00006 0.00000 0.01400 0.01405 -2.64735 D29 2.65173 -0.00028 0.00000 -0.00379 -0.00379 2.64793 D30 -0.00174 0.00010 0.00000 0.00257 0.00256 0.00081 D31 -0.43161 -0.00006 0.00000 -0.00986 -0.00981 -0.44142 D32 2.70142 -0.00004 0.00000 -0.01232 -0.01225 2.68917 D33 -3.12088 -0.00004 0.00000 -0.00298 -0.00301 -3.12389 D34 0.01215 -0.00002 0.00000 -0.00544 -0.00545 0.00670 D35 -0.35677 0.00088 0.00000 -0.01356 -0.01337 -0.37014 D36 1.24704 0.00036 0.00000 0.02194 0.02197 1.26900 D37 -2.44076 -0.00037 0.00000 0.01331 0.01335 -2.42741 D38 3.10997 0.00009 0.00000 0.01278 0.01275 3.12273 D39 -0.00935 -0.00009 0.00000 0.00129 0.00128 -0.00807 D40 0.41933 0.00080 0.00000 0.02281 0.02278 0.44211 D41 -2.70000 0.00061 0.00000 0.01132 0.01131 -2.68869 D42 0.34665 0.00159 0.00000 -0.01156 -0.01170 0.33495 D43 -0.01800 -0.00003 0.00000 0.00625 0.00625 -0.01175 D44 3.11680 -0.00001 0.00000 0.00431 0.00433 3.12113 D45 0.01697 0.00008 0.00000 -0.00472 -0.00471 0.01226 D46 -3.10715 -0.00001 0.00000 -0.01356 -0.01363 -3.12078 D47 -0.58228 0.00056 0.00000 0.00654 0.00651 -0.57577 D48 -2.61829 0.00024 0.00000 0.01289 0.01284 -2.60545 D49 1.60435 0.00009 0.00000 0.01274 0.01277 1.61712 D50 0.03180 0.00065 0.00000 -0.00991 -0.00991 0.02189 D51 -2.04382 0.00057 0.00000 -0.02364 -0.02366 -2.06747 D52 2.20266 0.00129 0.00000 -0.01921 -0.01920 2.18345 D53 2.14932 -0.00063 0.00000 -0.03301 -0.03299 2.11633 D54 0.07370 -0.00072 0.00000 -0.04673 -0.04674 0.02696 D55 -1.96301 0.00001 0.00000 -0.04231 -0.04228 -2.00530 D56 -2.10627 -0.00076 0.00000 -0.02814 -0.02814 -2.13441 D57 2.10130 -0.00085 0.00000 -0.04187 -0.04189 2.05941 D58 0.06459 -0.00012 0.00000 -0.03745 -0.03744 0.02715 D59 0.59645 0.00111 0.00000 0.00419 0.00421 0.60066 D60 -1.60575 0.00076 0.00000 0.00984 0.00982 -1.59593 D61 2.61647 0.00107 0.00000 0.01000 0.01000 2.62647 Item Value Threshold Converged? Maximum Force 0.007298 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.050499 0.001800 NO RMS Displacement 0.016546 0.001200 NO Predicted change in Energy=-3.749459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816359 6.348461 -1.612185 2 6 0 -4.369212 4.042551 -0.290707 3 6 0 -5.373611 5.003064 -0.387468 4 6 0 -5.088062 6.190869 -1.065404 5 1 0 -3.612914 7.185559 -2.300031 6 1 0 -4.607701 3.031783 0.078978 7 1 0 -6.405746 4.770520 -0.084192 8 1 0 -5.892790 6.904695 -1.298500 9 6 0 -3.981243 4.773936 -3.084245 10 1 0 -3.008299 5.078546 -3.478354 11 6 0 -4.263159 3.577479 -2.396212 12 1 0 -3.547728 2.785718 -2.160278 13 6 0 -5.236296 5.187802 -3.770658 14 6 0 -5.692512 3.251327 -2.658482 15 8 0 -6.440018 2.342690 -2.333648 16 8 0 -5.551916 6.114463 -4.499581 17 8 0 -6.247853 4.250304 -3.482610 18 6 0 -2.631148 5.753198 -0.931393 19 1 0 -2.234331 6.518682 -0.207542 20 1 0 -1.814305 5.566839 -1.678868 21 6 0 -2.944964 4.468509 -0.176310 22 1 0 -2.726754 4.621456 0.917858 23 1 0 -2.267339 3.644382 -0.523850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714622 0.000000 3 C 2.394798 1.393113 0.000000 4 C 1.393209 2.394195 1.397146 0.000000 5 H 1.102386 3.806294 3.394295 2.165589 0.000000 6 H 3.806128 1.102359 2.165673 3.394139 4.889084 7 H 3.395524 2.172569 1.100616 2.171741 4.306074 8 H 2.172409 3.395409 2.171573 1.100668 2.505950 9 C 2.161777 2.913640 3.043649 2.703418 2.562535 10 H 2.397547 3.617522 3.892811 3.374167 2.488676 11 C 2.914219 2.158864 2.701935 3.046526 3.667467 12 H 3.614652 2.397866 3.375401 3.894410 4.402543 13 C 2.832377 3.764770 3.391012 2.889034 2.964650 14 C 3.769208 2.825512 2.885791 3.397671 4.464460 15 O 4.842551 3.369180 3.464453 4.271383 5.607766 16 O 3.376976 4.837998 4.263388 3.466204 3.121698 17 O 3.716573 3.709542 3.303158 3.309652 4.117903 18 C 1.490819 2.521440 2.894764 2.499188 2.211039 19 H 2.122454 3.270452 3.490638 2.997861 2.593015 20 H 2.150256 3.282986 3.828083 3.388693 2.498218 21 C 2.520969 1.490976 2.495729 2.889616 3.512650 22 H 3.251293 2.119771 2.975795 3.460081 4.208886 23 H 3.300907 2.151922 3.393162 3.838536 4.183937 6 7 8 9 10 6 H 0.000000 7 H 2.506551 0.000000 8 H 4.306779 2.508460 0.000000 9 C 3.665178 3.857272 3.373875 0.000000 10 H 4.404763 4.812262 4.050540 1.093037 0.000000 11 C 2.557941 3.370381 3.864070 1.408678 2.235823 12 H 2.489650 4.051893 4.817463 2.234874 2.699142 13 C 4.456820 3.889958 3.080629 1.489163 2.249744 14 C 2.952745 3.073048 3.903429 2.329818 3.349017 15 O 3.106928 3.309923 4.709871 3.538351 4.535632 16 O 5.599791 4.693705 3.314752 2.503439 2.930190 17 O 4.106069 3.441628 3.455749 2.360170 3.343757 18 C 3.511939 3.991365 3.478365 2.723322 2.661656 19 H 4.227700 4.524598 3.837124 3.790944 3.656669 20 H 4.161682 4.925287 4.309128 2.701741 2.214092 21 C 2.212249 3.475155 3.985473 3.102136 3.358520 22 H 2.601680 3.815928 4.488787 4.196883 4.428869 23 H 2.493186 4.311369 4.936965 3.281613 3.366741 11 12 13 14 15 11 C 0.000000 12 H 1.092882 0.000000 13 C 2.330072 3.348820 0.000000 14 C 1.489366 2.250577 2.279255 0.000000 15 O 2.503465 2.931156 3.407140 1.220616 0.000000 16 O 3.538551 4.535378 1.220510 3.406899 4.439174 17 O 2.360501 3.344286 1.408943 1.409094 2.235181 18 C 3.089160 3.340092 3.894599 4.314412 5.301451 19 H 4.190119 4.412846 4.845496 5.351797 6.296590 20 H 3.235587 3.312272 4.028558 4.621876 5.676364 21 C 2.731216 2.670438 4.322838 3.897657 4.624783 22 H 3.799144 3.676799 5.347966 4.843881 5.436304 23 H 2.737428 2.248243 4.662469 4.054992 4.730859 16 17 18 19 20 16 O 0.000000 17 O 2.234647 0.000000 18 C 4.625296 4.674180 0.000000 19 H 5.439794 5.655083 1.125783 0.000000 20 H 4.714451 4.964182 1.122801 1.802006 0.000000 21 C 5.309994 4.678494 1.522845 2.170065 2.177706 22 H 6.289615 5.648010 2.170187 2.260193 2.910207 23 H 5.718058 4.996588 2.178430 2.891841 2.288045 21 22 23 21 C 0.000000 22 H 1.126149 0.000000 23 H 1.122117 1.801183 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 1.305218 1.358522 0.295336 2 6 0 1.299987 -1.356092 0.299008 3 6 0 0.839371 -0.695217 1.435600 4 6 0 0.844560 0.701919 1.434502 5 1 0 1.158612 2.446007 0.189792 6 1 0 1.148847 -2.443065 0.194878 7 1 0 0.336576 -1.248526 2.243314 8 1 0 0.348554 1.259905 2.243266 9 6 0 -0.276575 0.705336 -1.025481 10 1 0 0.141669 1.352231 -1.800934 11 6 0 -0.274420 -0.703341 -1.026078 12 1 0 0.146010 -1.346907 -1.802900 13 6 0 -1.466904 1.138789 -0.242638 14 6 0 -1.464392 -1.140464 -0.244348 15 8 0 -1.946937 -2.221332 0.053610 16 8 0 -1.951922 2.217838 0.057458 17 8 0 -2.152614 -0.001849 0.219819 18 6 0 2.399152 0.759635 -0.521477 19 1 0 3.376778 1.136986 -0.110087 20 1 0 2.333429 1.130259 -1.579305 21 6 0 2.406131 -0.763114 -0.505873 22 1 0 3.375967 -1.122664 -0.060503 23 1 0 2.372590 -1.157332 -1.555927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583128 0.8589259 0.6512792 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 468.7048010519 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000278 -0.000086 -0.004975 Ang= 0.57 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) = -0.514932112065E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047496 -0.000283181 -0.000099657 2 6 0.000397092 -0.000138343 -0.000160797 3 6 -0.000223016 0.000570863 0.000003041 4 6 -0.000044379 -0.000091837 0.000241320 5 1 -0.000021896 0.000006940 -0.000008841 6 1 0.000038577 -0.000018015 0.000006576 7 1 0.000000617 0.000007848 0.000043868 8 1 0.000039687 0.000015945 -0.000006423 9 6 0.000111871 0.000522202 -0.000095900 10 1 -0.000039939 -0.000214513 -0.000100529 11 6 -0.000050083 -0.000089546 0.000301504 12 1 0.000092339 -0.000021144 -0.000037542 13 6 0.000016697 -0.000167000 0.000044138 14 6 -0.000046767 -0.000013419 -0.000117450 15 8 0.000017448 0.000128964 -0.000007692 16 8 -0.000037891 0.000158573 -0.000056433 17 8 0.000055775 -0.000247563 0.000061717 18 6 -0.000218894 -0.000154012 -0.000267655 19 1 -0.000023798 0.000053581 0.000002454 20 1 0.000141016 0.000188108 0.000285274 21 6 -0.000412018 -0.000144673 0.000092285 22 1 0.000084098 -0.000002531 -0.000008972 23 1 0.000075968 -0.000067247 -0.000114286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570863 RMS 0.000165237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398449 RMS 0.000085303 Search for a saddle point. Step number 33 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 21 22 24 25 27 28 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 --- -0.26945 0.00084 0.00437 0.00867 0.00935 Eigenvalues --- 0.01307 0.01503 0.01769 0.01881 0.02084 Eigenvalues --- 0.02310 0.02453 0.02919 0.03098 0.03933 Eigenvalues --- 0.04204 0.04381 0.04705 0.04969 0.05510 Eigenvalues --- 0.06353 0.06813 0.07753 0.08476 0.09337 Eigenvalues --- 0.09688 0.09966 0.10703 0.11415 0.11619 Eigenvalues --- 0.12206 0.15067 0.15729 0.16535 0.16897 Eigenvalues --- 0.19513 0.21564 0.23714 0.26033 0.28353 Eigenvalues --- 0.30492 0.31348 0.33510 0.34112 0.35049 Eigenvalues --- 0.35565 0.36131 0.36420 0.37992 0.39893 Eigenvalues --- 0.40672 0.40916 0.41456 0.43034 0.45903 Eigenvalues --- 0.48193 0.49347 0.52023 0.59103 0.69022 Eigenvalues --- 0.96923 0.98724 1.21642 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26578 -0.25252 0.24300 -0.23737 -0.21215 R16 A20 A16 R13 D36 1 0.20354 0.20316 0.20301 0.19982 -0.19329 RFO step: Lambda0=4.024902846D-07 Lambda=-4.05222443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01419756 RMS(Int)= 0.00017611 Iteration 2 RMS(Cart)= 0.00028031 RMS(Int)= 0.00006172 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 0.00000 0.00000 -0.00012 -0.00010 2.63268 R2 2.08321 0.00001 0.00000 -0.00003 -0.00003 2.08318 R3 2.81724 -0.00010 0.00000 -0.00178 -0.00179 2.81545 R4 2.63260 0.00040 0.00000 -0.00038 -0.00037 2.63224 R5 2.08316 0.00001 0.00000 0.00025 0.00025 2.08341 R6 2.81754 -0.00020 0.00000 -0.00408 -0.00410 2.81344 R7 2.64022 -0.00028 0.00000 -0.00037 -0.00034 2.63989 R8 2.07986 0.00001 0.00000 0.00008 0.00008 2.07995 R9 2.07996 -0.00002 0.00000 -0.00012 -0.00012 2.07984 R10 2.06554 -0.00010 0.00000 0.00009 0.00002 2.06556 R11 2.66202 0.00024 0.00000 0.00055 0.00043 2.66244 R12 2.81411 0.00001 0.00000 0.00026 0.00025 2.81436 R13 4.18403 0.00006 0.00000 0.07043 0.07043 4.25446 R14 2.06525 0.00002 0.00000 0.00151 0.00146 2.06671 R15 2.81449 -0.00002 0.00000 -0.00100 -0.00100 2.81349 R16 4.24856 -0.00013 0.00000 -0.06192 -0.06191 4.18666 R17 2.30643 0.00016 0.00000 0.00046 0.00046 2.30689 R18 2.66252 0.00008 0.00000 0.00014 0.00015 2.66267 R19 2.30663 -0.00011 0.00000 -0.00063 -0.00063 2.30600 R20 2.66280 -0.00017 0.00000 -0.00252 -0.00250 2.66030 R21 2.12742 0.00003 0.00000 0.00090 0.00090 2.12832 R22 2.12179 -0.00006 0.00000 -0.00058 -0.00054 2.12125 R23 2.87776 0.00001 0.00000 0.00027 0.00034 2.87810 R24 2.12811 0.00001 0.00000 -0.00067 -0.00067 2.12745 R25 2.12049 0.00014 0.00000 0.00158 0.00160 2.12210 A1 2.09351 -0.00005 0.00000 0.00135 0.00137 2.09487 A2 2.09588 -0.00003 0.00000 -0.00558 -0.00568 2.09020 A3 2.02797 0.00003 0.00000 0.00210 0.00215 2.03013 A4 2.09382 0.00006 0.00000 -0.00173 -0.00171 2.09211 A5 2.09100 -0.00006 0.00000 0.00508 0.00498 2.09598 A6 2.02961 -0.00004 0.00000 -0.00206 -0.00199 2.02762 A7 2.06294 -0.00005 0.00000 0.00083 0.00083 2.06377 A8 2.10749 0.00002 0.00000 -0.00067 -0.00067 2.10682 A9 2.10017 0.00002 0.00000 -0.00017 -0.00015 2.10002 A10 2.06367 0.00003 0.00000 -0.00067 -0.00068 2.06299 A11 2.10702 -0.00005 0.00000 -0.00058 -0.00058 2.10643 A12 2.09983 0.00002 0.00000 0.00080 0.00081 2.10064 A13 2.20303 -0.00009 0.00000 -0.00056 -0.00071 2.20232 A14 2.10197 0.00012 0.00000 0.00273 0.00285 2.10481 A15 1.86765 -0.00007 0.00000 -0.00088 -0.00085 1.86680 A16 1.82186 -0.00008 0.00000 0.00322 0.00314 1.82500 A17 2.20156 -0.00001 0.00000 -0.00161 -0.00174 2.19982 A18 1.86717 -0.00001 0.00000 0.00032 0.00034 1.86751 A19 2.10321 -0.00002 0.00000 -0.00023 -0.00013 2.10308 A20 1.82684 -0.00002 0.00000 -0.00277 -0.00282 1.82402 A21 2.35214 -0.00001 0.00000 -0.00020 -0.00018 2.35196 A22 1.90279 -0.00002 0.00000 -0.00019 -0.00022 1.90256 A23 2.02821 0.00003 0.00000 0.00040 0.00041 2.02862 A24 2.35164 0.00004 0.00000 0.00156 0.00158 2.35321 A25 1.90284 0.00002 0.00000 0.00035 0.00032 1.90316 A26 2.02867 -0.00007 0.00000 -0.00189 -0.00188 2.02679 A27 1.88425 0.00007 0.00000 0.00048 0.00047 1.88472 A28 1.87795 -0.00007 0.00000 -0.00305 -0.00296 1.87499 A29 1.91839 0.00012 0.00000 0.00541 0.00540 1.92379 A30 1.98170 0.00002 0.00000 0.00278 0.00261 1.98431 A31 1.85925 -0.00010 0.00000 -0.00397 -0.00404 1.85521 A32 1.90439 0.00005 0.00000 -0.00024 -0.00026 1.90414 A33 1.91770 -0.00003 0.00000 -0.00146 -0.00129 1.91642 A34 1.75722 0.00015 0.00000 -0.02604 -0.02590 1.73132 A35 1.98211 -0.00003 0.00000 -0.00168 -0.00184 1.98028 A36 1.87386 -0.00003 0.00000 0.00255 0.00263 1.87648 A37 1.92119 0.00017 0.00000 -0.00050 -0.00052 1.92067 A38 1.90419 0.00004 0.00000 0.00054 0.00052 1.90471 A39 1.91938 -0.00010 0.00000 -0.00247 -0.00230 1.91708 A40 1.85840 -0.00004 0.00000 0.00194 0.00188 1.86029 A41 1.73354 0.00011 0.00000 0.02097 0.02105 1.75459 D1 2.95326 0.00002 0.00000 0.00204 0.00212 2.95537 D2 -0.01845 0.00003 0.00000 0.00498 0.00500 -0.01345 D3 -0.58450 -0.00010 0.00000 -0.00365 -0.00355 -0.58805 D4 2.72698 -0.00009 0.00000 -0.00070 -0.00067 2.72631 D5 -1.56443 0.00012 0.00000 0.02751 0.02754 -1.53689 D6 2.70088 0.00020 0.00000 0.03106 0.03115 2.73202 D7 0.54495 0.00014 0.00000 0.02683 0.02679 0.57173 D8 1.19533 -0.00002 0.00000 0.02195 0.02198 1.21731 D9 -0.82255 0.00007 0.00000 0.02550 0.02560 -0.79695 D10 -2.97848 0.00001 0.00000 0.02127 0.02123 -2.95724 D11 -2.95641 0.00003 0.00000 -0.00071 -0.00080 -2.95721 D12 0.01597 -0.00001 0.00000 -0.00074 -0.00077 0.01520 D13 0.58928 0.00013 0.00000 -0.00385 -0.00395 0.58533 D14 -2.72152 0.00009 0.00000 -0.00389 -0.00393 -2.72544 D15 -0.57777 -0.00008 0.00000 0.02699 0.02701 -0.55075 D16 1.52876 -0.00007 0.00000 0.02838 0.02834 1.55711 D17 -2.73834 -0.00005 0.00000 0.03184 0.03177 -2.70658 D18 2.95354 0.00000 0.00000 0.02396 0.02398 2.97752 D19 -1.22311 0.00000 0.00000 0.02536 0.02531 -1.19780 D20 0.79296 0.00002 0.00000 0.02882 0.02873 0.82170 D21 0.00413 -0.00002 0.00000 -0.00596 -0.00597 -0.00183 D22 2.97657 -0.00004 0.00000 -0.00904 -0.00898 2.96759 D23 -2.96899 0.00001 0.00000 -0.00588 -0.00594 -2.97493 D24 0.00345 0.00000 0.00000 -0.00895 -0.00895 -0.00551 D25 -1.24711 0.00000 0.00000 -0.00600 -0.00597 -1.25309 D26 2.44756 0.00009 0.00000 -0.00880 -0.00879 2.43877 D27 -0.00023 -0.00003 0.00000 -0.00589 -0.00589 -0.00612 D28 -2.64735 0.00004 0.00000 -0.00281 -0.00284 -2.65019 D29 2.64793 -0.00005 0.00000 -0.00243 -0.00240 2.64553 D30 0.00081 0.00001 0.00000 0.00065 0.00065 0.00146 D31 -0.44142 -0.00009 0.00000 -0.00263 -0.00266 -0.44408 D32 2.68917 -0.00011 0.00000 -0.00191 -0.00195 2.68722 D33 -3.12389 0.00000 0.00000 -0.00481 -0.00479 -3.12868 D34 0.00670 -0.00002 0.00000 -0.00409 -0.00408 0.00262 D35 -0.37014 0.00004 0.00000 0.01717 0.01706 -0.35309 D36 1.26900 0.00005 0.00000 -0.00561 -0.00563 1.26337 D37 -2.42741 -0.00002 0.00000 -0.00900 -0.00902 -2.43643 D38 3.12273 0.00001 0.00000 0.00560 0.00559 3.12831 D39 -0.00807 0.00000 0.00000 0.00299 0.00298 -0.00509 D40 0.44211 0.00007 0.00000 0.00895 0.00899 0.45110 D41 -2.68869 0.00006 0.00000 0.00634 0.00638 -2.68231 D42 0.33495 0.00008 0.00000 0.01792 0.01798 0.35293 D43 -0.01175 0.00002 0.00000 0.00595 0.00594 -0.00581 D44 3.12113 0.00000 0.00000 0.00652 0.00650 3.12763 D45 0.01226 -0.00001 0.00000 -0.00555 -0.00554 0.00672 D46 -3.12078 -0.00002 0.00000 -0.00764 -0.00762 -3.12840 D47 -0.57577 -0.00005 0.00000 -0.01602 -0.01588 -0.59165 D48 -2.60545 0.00002 0.00000 -0.01300 -0.01290 -2.61835 D49 1.61712 0.00004 0.00000 -0.00968 -0.00963 1.60749 D50 0.02189 -0.00002 0.00000 -0.03622 -0.03622 -0.01433 D51 -2.06747 0.00001 0.00000 -0.03874 -0.03873 -2.10620 D52 2.18345 0.00010 0.00000 -0.03999 -0.04000 2.14345 D53 2.11633 -0.00006 0.00000 -0.03844 -0.03847 2.07786 D54 0.02696 -0.00003 0.00000 -0.04097 -0.04097 -0.01401 D55 -2.00530 0.00005 0.00000 -0.04222 -0.04224 -2.04754 D56 -2.13441 -0.00017 0.00000 -0.04419 -0.04421 -2.17862 D57 2.05941 -0.00014 0.00000 -0.04672 -0.04671 2.01269 D58 0.02715 -0.00005 0.00000 -0.04797 -0.04798 -0.02083 D59 0.60066 0.00004 0.00000 -0.01672 -0.01687 0.58379 D60 -1.59593 0.00004 0.00000 -0.01245 -0.01252 -1.60845 D61 2.62647 0.00007 0.00000 -0.01289 -0.01299 2.61348 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.071078 0.001800 NO RMS Displacement 0.014181 0.001200 NO Predicted change in Energy=-2.100974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.813458 6.347539 -1.617305 2 6 0 -4.369415 4.046688 -0.288556 3 6 0 -5.371642 5.008947 -0.387661 4 6 0 -5.086239 6.192672 -1.072394 5 1 0 -3.607051 7.180981 -2.308674 6 1 0 -4.610974 3.039095 0.088128 7 1 0 -6.403319 4.779813 -0.080104 8 1 0 -5.891171 6.903187 -1.314423 9 6 0 -3.982143 4.771765 -3.084829 10 1 0 -3.008414 5.075807 -3.477460 11 6 0 -4.264164 3.576576 -2.394179 12 1 0 -3.547539 2.784329 -2.159928 13 6 0 -5.238285 5.184074 -3.770473 14 6 0 -5.693141 3.249959 -2.654901 15 8 0 -6.442967 2.345555 -2.324890 16 8 0 -5.555933 6.111671 -4.497734 17 8 0 -6.247760 4.243961 -3.483256 18 6 0 -2.634668 5.758735 -0.921982 19 1 0 -2.262568 6.522823 -0.182946 20 1 0 -1.797538 5.591890 -1.650967 21 6 0 -2.943444 4.462000 -0.185268 22 1 0 -2.707089 4.593237 0.907585 23 1 0 -2.275342 3.641530 -0.561463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714512 0.000000 3 C 2.394115 1.392919 0.000000 4 C 1.393156 2.394470 1.396967 0.000000 5 H 1.102371 3.806031 3.394378 2.166366 0.000000 6 H 3.806618 1.102491 2.164558 3.393779 4.889555 7 H 3.395310 2.172025 1.100660 2.171522 4.307116 8 H 2.171951 3.395251 2.171852 1.100602 2.506573 9 C 2.159895 2.914594 3.043301 2.699611 2.558795 10 H 2.392818 3.616700 3.890524 3.368841 2.481166 11 C 2.912886 2.160031 2.702649 3.044155 3.664812 12 H 3.614086 2.402303 3.378936 3.894500 4.399570 13 C 2.831946 3.764615 3.389966 2.884444 2.964021 14 C 3.768928 2.826060 2.887521 3.395912 4.463696 15 O 4.840545 3.367511 3.463272 4.267290 5.605714 16 O 3.374718 4.836233 4.259420 3.458341 3.119863 17 O 3.719226 3.711227 3.306886 3.310417 4.120567 18 C 1.489870 2.518269 2.887682 2.494219 2.211613 19 H 2.119757 3.252875 3.464112 2.978798 2.599910 20 H 2.153155 3.295203 3.835360 3.392823 2.496423 21 C 2.522482 1.488807 2.497251 2.893750 3.513131 22 H 3.267522 2.119621 2.991709 3.484087 4.225007 23 H 3.286806 2.150296 3.389264 3.830211 4.165803 6 7 8 9 10 6 H 0.000000 7 H 2.504177 0.000000 8 H 4.305492 2.508896 0.000000 9 C 3.669500 3.858826 3.364771 0.000000 10 H 4.407927 4.811967 4.040833 1.093045 0.000000 11 C 2.563399 3.373234 3.857378 1.408904 2.235643 12 H 2.499910 4.057475 4.813780 2.234776 2.697670 13 C 4.459065 3.890958 3.068190 1.489295 2.251644 14 C 2.956307 3.078049 3.896430 2.329860 3.349341 15 O 3.108030 3.311533 4.700801 3.538313 4.536392 16 O 5.600339 4.691200 3.297324 2.503690 2.933227 17 O 4.109203 3.448591 3.449996 2.360157 3.344452 18 C 3.510349 3.983689 3.473988 2.732710 2.671432 19 H 4.210089 4.493827 3.819905 3.800535 3.674774 20 H 4.178114 4.933590 4.311681 2.738807 2.251364 21 C 2.209086 3.476033 3.990424 3.095530 3.349554 22 H 2.590684 3.830464 4.517916 4.194879 4.421798 23 H 2.498014 4.309013 4.927431 3.249304 3.331304 11 12 13 14 15 11 C 0.000000 12 H 1.093654 0.000000 13 C 2.329624 3.348321 0.000000 14 C 1.488835 2.250648 2.278639 0.000000 15 O 2.503477 2.933127 3.405607 1.220284 0.000000 16 O 3.538405 4.535436 1.220755 3.406502 4.437534 17 O 2.359268 3.342591 1.409023 1.407769 2.232457 18 C 3.095874 3.348572 3.901661 4.318706 5.302932 19 H 4.192410 4.419948 4.849484 5.347058 6.285954 20 H 3.270795 3.347229 4.061694 4.654916 5.707265 21 C 2.721684 2.660600 4.317567 3.889597 4.615624 22 H 3.789423 3.658981 5.351661 4.838616 5.427499 23 H 2.705269 2.215484 4.632086 4.027053 4.707263 16 17 18 19 20 16 O 0.000000 17 O 2.235202 0.000000 18 C 4.630805 4.680716 0.000000 19 H 5.443592 5.653938 1.126260 0.000000 20 H 4.743394 4.997867 1.122517 1.799438 0.000000 21 C 5.305080 4.673625 1.523027 2.170389 2.176701 22 H 6.295953 5.651356 2.170472 2.260566 2.893231 23 H 5.688418 4.967887 2.177532 2.906078 2.284562 21 22 23 21 C 0.000000 22 H 1.125795 0.000000 23 H 1.122966 1.802846 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 1.305203 1.359508 0.290059 2 6 0 1.300139 -1.354967 0.303260 3 6 0 0.839941 -0.689717 1.437229 4 6 0 0.841335 0.707233 1.430343 5 1 0 1.158838 2.446385 0.178271 6 1 0 1.151220 -2.443081 0.206729 7 1 0 0.339944 -1.240910 2.248179 8 1 0 0.338212 1.267938 2.232715 9 6 0 -0.276193 0.704202 -1.027100 10 1 0 0.145081 1.348984 -1.802686 11 6 0 -0.274176 -0.704698 -1.025053 12 1 0 0.145191 -1.348686 -1.803186 13 6 0 -1.466933 1.138064 -0.244859 14 6 0 -1.464185 -1.140574 -0.243695 15 8 0 -1.945343 -2.219904 0.060649 16 8 0 -1.950267 2.217626 0.057099 17 8 0 -2.154786 -0.002627 0.214522 18 6 0 2.406812 0.755540 -0.510810 19 1 0 3.379489 1.117958 -0.073757 20 1 0 2.373931 1.137345 -1.565888 21 6 0 2.398116 -0.767461 -0.512722 22 1 0 3.372004 -1.142534 -0.090493 23 1 0 2.338896 -1.146947 -1.567965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592645 0.8593273 0.6514843 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 468.7717226615 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000710 0.000182 0.000310 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) = -0.514809798085E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156350 -0.000209334 -0.000216954 2 6 -0.000863050 -0.001050231 -0.000192369 3 6 -0.000433825 0.000641717 0.000182846 4 6 -0.000571624 -0.000007290 -0.000039404 5 1 -0.000013751 0.000008028 0.000051108 6 1 -0.000066075 -0.000151474 -0.000185112 7 1 -0.000003877 -0.000003244 0.000017629 8 1 -0.000042363 0.000088725 0.000174770 9 6 0.000298341 0.000481948 0.000431907 10 1 -0.000094533 -0.000251140 -0.000200337 11 6 0.000531616 -0.000622910 0.000206464 12 1 -0.000367472 0.000287293 -0.000038696 13 6 0.000088754 0.000327632 -0.000446211 14 6 0.000356831 -0.000199869 0.000198267 15 8 -0.000368482 -0.000903312 0.000366783 16 8 0.000074955 -0.000352156 0.000242781 17 8 -0.000355136 0.001094420 -0.000689306 18 6 0.001255558 0.000046621 0.000158545 19 1 -0.000118646 0.000006168 0.000087319 20 1 -0.000221371 0.000066576 -0.000307397 21 6 0.000873060 0.000574694 -0.000316517 22 1 0.000201780 -0.000009227 0.000076467 23 1 -0.000004340 0.000136367 0.000437417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255558 RMS 0.000407124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487590 RMS 0.000260586 Search for a saddle point. Step number 34 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 18 19 20 21 22 24 25 27 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27052 0.00096 0.00486 0.00813 0.01011 Eigenvalues --- 0.01300 0.01465 0.01788 0.01857 0.02018 Eigenvalues --- 0.02317 0.02470 0.02919 0.03108 0.03875 Eigenvalues --- 0.04179 0.04381 0.04678 0.04902 0.05533 Eigenvalues --- 0.06353 0.06820 0.07735 0.08497 0.09333 Eigenvalues --- 0.09660 0.09965 0.10712 0.11451 0.11618 Eigenvalues --- 0.12206 0.14996 0.15704 0.16545 0.16911 Eigenvalues --- 0.19507 0.21575 0.23789 0.26064 0.28399 Eigenvalues --- 0.30518 0.31437 0.33555 0.34138 0.35048 Eigenvalues --- 0.35583 0.36140 0.36426 0.38012 0.39913 Eigenvalues --- 0.40655 0.40925 0.41468 0.43018 0.45947 Eigenvalues --- 0.48210 0.49354 0.52067 0.59099 0.69036 Eigenvalues --- 0.96941 0.98737 1.21747 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26719 -0.25250 0.24565 -0.23727 -0.21258 R16 A16 A20 D36 R7 1 0.20929 0.20338 0.20008 -0.19895 0.19101 RFO step: Lambda0=1.346286855D-06 Lambda=-4.88112840D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675149 RMS(Int)= 0.00002090 Iteration 2 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00059 0.00000 -0.00017 -0.00017 2.63251 R2 2.08318 -0.00003 0.00000 0.00007 0.00007 2.08325 R3 2.81545 0.00065 0.00000 0.00158 0.00158 2.81703 R4 2.63224 0.00066 0.00000 0.00015 0.00015 2.63239 R5 2.08341 0.00009 0.00000 -0.00018 -0.00018 2.08323 R6 2.81344 0.00149 0.00000 0.00419 0.00419 2.81763 R7 2.63989 -0.00009 0.00000 0.00041 0.00041 2.64029 R8 2.07995 0.00001 0.00000 -0.00001 -0.00001 2.07993 R9 2.07984 0.00005 0.00000 0.00012 0.00012 2.07995 R10 2.06556 -0.00020 0.00000 -0.00047 -0.00047 2.06509 R11 2.66244 0.00037 0.00000 -0.00079 -0.00080 2.66165 R12 2.81436 0.00003 0.00000 -0.00007 -0.00007 2.81429 R13 4.25446 -0.00015 0.00000 -0.02792 -0.02793 4.22654 R14 2.06671 -0.00045 0.00000 -0.00161 -0.00161 2.06510 R15 2.81349 0.00032 0.00000 0.00095 0.00095 2.81444 R16 4.18666 0.00004 0.00000 0.03049 0.03050 4.21716 R17 2.30689 -0.00043 0.00000 -0.00038 -0.00038 2.30651 R18 2.66267 0.00001 0.00000 0.00009 0.00009 2.66276 R19 2.30600 0.00100 0.00000 0.00069 0.00069 2.30669 R20 2.66030 0.00124 0.00000 0.00279 0.00279 2.66309 R21 2.12832 0.00002 0.00000 -0.00030 -0.00030 2.12802 R22 2.12125 0.00014 0.00000 -0.00003 -0.00003 2.12122 R23 2.87810 0.00007 0.00000 0.00015 0.00015 2.87825 R24 2.12745 0.00012 0.00000 0.00054 0.00054 2.12799 R25 2.12210 -0.00024 0.00000 -0.00148 -0.00147 2.12062 A1 2.09487 -0.00016 0.00000 -0.00087 -0.00087 2.09400 A2 2.09020 0.00032 0.00000 0.00297 0.00297 2.09317 A3 2.03013 -0.00020 0.00000 -0.00151 -0.00150 2.02862 A4 2.09211 0.00001 0.00000 0.00134 0.00134 2.09346 A5 2.09598 -0.00020 0.00000 -0.00253 -0.00254 2.09345 A6 2.02762 0.00017 0.00000 0.00139 0.00140 2.02902 A7 2.06377 -0.00002 0.00000 -0.00019 -0.00019 2.06358 A8 2.10682 0.00000 0.00000 0.00022 0.00022 2.10705 A9 2.10002 0.00001 0.00000 -0.00012 -0.00011 2.09991 A10 2.06299 -0.00001 0.00000 0.00024 0.00024 2.06323 A11 2.10643 0.00010 0.00000 0.00096 0.00096 2.10739 A12 2.10064 -0.00008 0.00000 -0.00087 -0.00087 2.09977 A13 2.20232 0.00010 0.00000 -0.00018 -0.00019 2.20213 A14 2.10481 -0.00033 0.00000 -0.00202 -0.00202 2.10280 A15 1.86680 0.00019 0.00000 0.00092 0.00092 1.86772 A16 1.82500 -0.00011 0.00000 0.00096 0.00095 1.82595 A17 2.19982 -0.00002 0.00000 0.00156 0.00156 2.20138 A18 1.86751 -0.00001 0.00000 -0.00012 -0.00012 1.86739 A19 2.10308 0.00000 0.00000 0.00011 0.00011 2.10319 A20 1.82402 0.00005 0.00000 0.00003 0.00003 1.82405 A21 2.35196 0.00000 0.00000 0.00006 0.00007 2.35202 A22 1.90256 0.00010 0.00000 0.00008 0.00008 1.90265 A23 2.02862 -0.00010 0.00000 -0.00015 -0.00015 2.02848 A24 2.35321 -0.00023 0.00000 -0.00152 -0.00152 2.35169 A25 1.90316 -0.00024 0.00000 -0.00046 -0.00046 1.90269 A26 2.02679 0.00047 0.00000 0.00197 0.00197 2.02876 A27 1.88472 -0.00003 0.00000 -0.00045 -0.00046 1.88426 A28 1.87499 -0.00004 0.00000 -0.00007 -0.00006 1.87493 A29 1.92379 0.00023 0.00000 -0.00222 -0.00221 1.92158 A30 1.98431 -0.00030 0.00000 -0.00254 -0.00255 1.98176 A31 1.85521 0.00002 0.00000 0.00307 0.00307 1.85827 A32 1.90414 0.00008 0.00000 -0.00076 -0.00076 1.90338 A33 1.91642 0.00002 0.00000 0.00283 0.00283 1.91925 A34 1.73132 0.00039 0.00000 0.01061 0.01062 1.74194 A35 1.98028 0.00010 0.00000 0.00186 0.00185 1.98212 A36 1.87648 0.00004 0.00000 -0.00053 -0.00052 1.87596 A37 1.92067 -0.00005 0.00000 -0.00069 -0.00069 1.91998 A38 1.90471 0.00000 0.00000 -0.00081 -0.00081 1.90391 A39 1.91708 0.00006 0.00000 0.00217 0.00217 1.91926 A40 1.86029 -0.00017 0.00000 -0.00235 -0.00235 1.85794 A41 1.75459 0.00015 0.00000 -0.00749 -0.00749 1.74710 D1 2.95537 -0.00004 0.00000 -0.00096 -0.00095 2.95442 D2 -0.01345 -0.00009 0.00000 -0.00307 -0.00307 -0.01652 D3 -0.58805 -0.00018 0.00000 0.00038 0.00038 -0.58767 D4 2.72631 -0.00023 0.00000 -0.00174 -0.00174 2.72457 D5 -1.53689 0.00015 0.00000 -0.00512 -0.00512 -1.54201 D6 2.73202 0.00003 0.00000 -0.00757 -0.00757 2.72446 D7 0.57173 0.00004 0.00000 -0.00771 -0.00771 0.56402 D8 1.21731 0.00002 0.00000 -0.00374 -0.00374 1.21357 D9 -0.79695 -0.00010 0.00000 -0.00619 -0.00619 -0.80314 D10 -2.95724 -0.00009 0.00000 -0.00634 -0.00634 -2.96358 D11 -2.95721 0.00006 0.00000 0.00214 0.00213 -2.95508 D12 0.01520 0.00000 0.00000 0.00157 0.00157 0.01677 D13 0.58533 0.00007 0.00000 0.00123 0.00122 0.58655 D14 -2.72544 0.00002 0.00000 0.00067 0.00066 -2.72478 D15 -0.55075 -0.00015 0.00000 -0.00824 -0.00825 -0.55900 D16 1.55711 -0.00006 0.00000 -0.00847 -0.00847 1.54864 D17 -2.70658 -0.00026 0.00000 -0.01191 -0.01191 -2.71849 D18 2.97752 -0.00011 0.00000 -0.00915 -0.00915 2.96837 D19 -1.19780 -0.00001 0.00000 -0.00937 -0.00938 -1.20718 D20 0.82170 -0.00022 0.00000 -0.01281 -0.01282 0.80888 D21 -0.00183 -0.00009 0.00000 0.00130 0.00130 -0.00053 D22 2.96759 -0.00003 0.00000 0.00359 0.00360 2.97119 D23 -2.97493 -0.00004 0.00000 0.00183 0.00182 -2.97311 D24 -0.00551 0.00003 0.00000 0.00412 0.00412 -0.00139 D25 -1.25309 -0.00014 0.00000 -0.00773 -0.00772 -1.26081 D26 2.43877 -0.00007 0.00000 -0.00496 -0.00495 2.43382 D27 -0.00612 0.00011 0.00000 0.00589 0.00590 -0.00022 D28 -2.65019 0.00016 0.00000 0.00279 0.00279 -2.64740 D29 2.64553 -0.00009 0.00000 0.00269 0.00269 2.64823 D30 0.00146 -0.00004 0.00000 -0.00041 -0.00041 0.00105 D31 -0.44408 -0.00003 0.00000 0.00030 0.00030 -0.44378 D32 2.68722 0.00002 0.00000 0.00049 0.00049 2.68771 D33 -3.12868 0.00003 0.00000 0.00273 0.00273 -3.12595 D34 0.00262 0.00007 0.00000 0.00292 0.00292 0.00554 D35 -0.35309 0.00019 0.00000 0.00450 0.00450 -0.34858 D36 1.26337 -0.00011 0.00000 -0.00613 -0.00613 1.25724 D37 -2.43643 -0.00016 0.00000 -0.00262 -0.00262 -2.43905 D38 3.12831 -0.00005 0.00000 -0.00458 -0.00458 3.12373 D39 -0.00509 0.00001 0.00000 -0.00222 -0.00222 -0.00731 D40 0.45110 0.00000 0.00000 -0.00798 -0.00798 0.44312 D41 -2.68231 0.00006 0.00000 -0.00562 -0.00562 -2.68792 D42 0.35293 0.00019 0.00000 -0.00001 -0.00002 0.35291 D43 -0.00581 -0.00006 0.00000 -0.00431 -0.00430 -0.01012 D44 3.12763 -0.00003 0.00000 -0.00416 -0.00416 3.12348 D45 0.00672 0.00004 0.00000 0.00405 0.00405 0.01077 D46 -3.12840 0.00008 0.00000 0.00593 0.00593 -3.12247 D47 -0.59165 -0.00001 0.00000 -0.00051 -0.00051 -0.59216 D48 -2.61835 -0.00010 0.00000 -0.00101 -0.00101 -2.61936 D49 1.60749 -0.00021 0.00000 -0.00331 -0.00333 1.60416 D50 -0.01433 0.00015 0.00000 0.01113 0.01113 -0.00320 D51 -2.10620 0.00003 0.00000 0.01116 0.01116 -2.09504 D52 2.14345 0.00020 0.00000 0.01323 0.01323 2.15668 D53 2.07786 -0.00003 0.00000 0.00886 0.00886 2.08672 D54 -0.01401 -0.00015 0.00000 0.00889 0.00889 -0.00512 D55 -2.04754 0.00002 0.00000 0.01096 0.01096 -2.03658 D56 -2.17862 0.00005 0.00000 0.01371 0.01371 -2.16491 D57 2.01269 -0.00007 0.00000 0.01375 0.01375 2.02644 D58 -0.02083 0.00010 0.00000 0.01581 0.01581 -0.00503 D59 0.58379 0.00014 0.00000 0.00453 0.00452 0.58831 D60 -1.60845 0.00001 0.00000 0.00111 0.00111 -1.60734 D61 2.61348 0.00007 0.00000 0.00226 0.00225 2.61573 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.023306 0.001800 NO RMS Displacement 0.006753 0.001200 NO Predicted change in Energy=-2.384146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817336 6.347653 -1.614876 2 6 0 -4.368156 4.045034 -0.286494 3 6 0 -5.371791 5.006199 -0.383086 4 6 0 -5.088548 6.191165 -1.067008 5 1 0 -3.614372 7.182024 -2.306204 6 1 0 -4.606880 3.035780 0.087264 7 1 0 -6.402919 4.775476 -0.074898 8 1 0 -5.894733 6.902118 -1.303810 9 6 0 -3.980152 4.768324 -3.084111 10 1 0 -3.005367 5.068667 -3.476274 11 6 0 -4.266984 3.573550 -2.395587 12 1 0 -3.554339 2.779974 -2.157688 13 6 0 -5.232795 5.185731 -3.772989 14 6 0 -5.696811 3.251324 -2.659956 15 8 0 -6.447820 2.345646 -2.334816 16 8 0 -5.544519 6.113844 -4.501814 17 8 0 -6.247443 4.250781 -3.486915 18 6 0 -2.633157 5.759464 -0.926428 19 1 0 -2.255680 6.524780 -0.191647 20 1 0 -1.803619 5.589479 -1.663301 21 6 0 -2.941621 4.466307 -0.183160 22 1 0 -2.708134 4.605058 0.909679 23 1 0 -2.271087 3.644458 -0.549562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714784 0.000000 3 C 2.394397 1.393001 0.000000 4 C 1.393064 2.394587 1.397184 0.000000 5 H 1.102408 3.806327 3.394278 2.165780 0.000000 6 H 3.806463 1.102396 2.165379 3.394231 4.889284 7 H 3.395366 2.172229 1.100653 2.171642 4.306529 8 H 2.172503 3.395334 2.171568 1.100664 2.506629 9 C 2.163202 2.915538 3.047750 2.705868 2.562203 10 H 2.399980 3.616589 3.895084 3.377012 2.491230 11 C 2.916734 2.163518 2.706149 3.048278 3.668102 12 H 3.618307 2.400842 3.377636 3.896101 4.404963 13 C 2.830378 3.768878 3.397499 2.890335 2.959043 14 C 3.769864 2.833483 2.892985 3.398549 4.462297 15 O 4.842914 3.377655 3.470682 4.271180 5.605336 16 O 3.372275 4.840737 4.268564 3.465801 3.112423 17 O 3.715753 3.717089 3.312277 3.311205 4.113311 18 C 1.490707 2.521707 2.891841 2.497013 2.211389 19 H 2.120312 3.258940 3.471727 2.983739 2.597954 20 H 2.152261 3.295111 3.835494 3.392396 2.495666 21 C 2.521141 1.491024 2.497435 2.892339 3.512126 22 H 3.261953 2.121350 2.987846 3.476981 4.219469 23 H 3.291358 2.151131 3.390637 3.832957 4.171879 6 7 8 9 10 6 H 0.000000 7 H 2.505712 0.000000 8 H 4.306067 2.508203 0.000000 9 C 3.667713 3.863316 3.374636 0.000000 10 H 4.404121 4.816501 4.053342 1.092796 0.000000 11 C 2.563060 3.375269 3.862759 1.408482 2.234935 12 H 2.492607 4.053942 4.816494 2.234527 2.697805 13 C 4.462692 3.900433 3.079122 1.489260 2.250150 14 C 2.963381 3.082880 3.899565 2.329831 3.348579 15 O 3.119587 3.318632 4.704287 3.538389 4.535223 16 O 5.604755 4.703792 3.312288 2.503507 2.931112 17 O 4.116118 3.455623 3.452527 2.360235 3.343667 18 C 3.513062 3.988037 3.476486 2.729900 2.667857 19 H 4.216521 4.502587 3.823872 3.798064 3.670296 20 H 4.176617 4.933476 4.311550 2.725857 2.236586 21 C 2.211928 3.476764 3.988722 3.096011 3.348359 22 H 2.596967 3.827515 4.508927 4.194645 4.420392 23 H 2.496391 4.310051 4.930724 3.256980 3.336642 11 12 13 14 15 11 C 0.000000 12 H 1.092805 0.000000 13 C 2.330055 3.348743 0.000000 14 C 1.489337 2.250473 2.279493 0.000000 15 O 2.503495 2.931254 3.407449 1.220648 0.000000 16 O 3.538556 4.535464 1.220554 3.407295 4.439724 17 O 2.360478 3.344088 1.409072 1.409245 2.235401 18 C 3.099361 3.352900 3.897460 4.322252 5.309366 19 H 4.196719 4.424409 4.845851 5.352518 6.295425 20 H 3.266249 3.347052 4.046362 4.649434 5.704559 21 C 2.729183 2.667940 4.319019 3.898946 4.628203 22 H 3.797210 3.668206 5.351492 4.848410 5.442145 23 H 2.719640 2.231622 4.640875 4.042760 4.724315 16 17 18 19 20 16 O 0.000000 17 O 2.234978 0.000000 18 C 4.624392 4.679240 0.000000 19 H 5.437174 5.653674 1.126099 0.000000 20 H 4.725087 4.986507 1.122502 1.801363 0.000000 21 C 5.304737 4.678644 1.523106 2.169769 2.178848 22 H 6.293311 5.655286 2.170152 2.258974 2.899561 23 H 5.695043 4.980670 2.178616 2.902514 2.289551 21 22 23 21 C 0.000000 22 H 1.126083 0.000000 23 H 1.122186 1.800873 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 1.304984 1.356215 0.296256 2 6 0 1.303180 -1.358568 0.297893 3 6 0 0.845173 -0.698709 1.435991 4 6 0 0.845735 0.698474 1.435157 5 1 0 1.156246 2.443403 0.190404 6 1 0 1.153652 -2.445879 0.194579 7 1 0 0.346942 -1.253597 2.245499 8 1 0 0.346785 1.254605 2.243382 9 6 0 -0.276678 0.702800 -1.026935 10 1 0 0.143283 1.346468 -1.803805 11 6 0 -0.278805 -0.705680 -1.025688 12 1 0 0.139269 -1.351334 -1.801940 13 6 0 -1.465079 1.141019 -0.243632 14 6 0 -1.469525 -1.138469 -0.242742 15 8 0 -1.954554 -2.217613 0.057553 16 8 0 -1.945425 2.222101 0.056837 17 8 0 -2.154711 0.002904 0.219599 18 6 0 2.404168 0.759505 -0.514878 19 1 0 3.378114 1.125292 -0.083916 20 1 0 2.358198 1.143595 -1.568620 21 6 0 2.401728 -0.763599 -0.515958 22 1 0 3.376494 -1.133672 -0.090588 23 1 0 2.349249 -1.145938 -1.569696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577378 0.8577793 0.6506835 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 468.5852243366 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001039 -0.000545 0.000517 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) = -0.515030898900E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000468 0.000081898 0.000191141 2 6 0.000156270 0.000283064 0.000194044 3 6 0.000072134 -0.000270985 0.000129613 4 6 0.000209577 0.000118229 -0.000214290 5 1 -0.000033452 -0.000057696 -0.000025689 6 1 0.000063879 -0.000000307 -0.000094634 7 1 0.000003459 -0.000005445 0.000005384 8 1 0.000044137 0.000032610 0.000018727 9 6 -0.000111646 -0.000154567 -0.000018479 10 1 0.000105750 0.000034652 0.000065688 11 6 -0.000036335 0.000197641 -0.000308936 12 1 0.000028038 -0.000036395 0.000121305 13 6 -0.000058449 -0.000150334 0.000120058 14 6 -0.000094407 0.000086708 0.000041612 15 8 0.000101613 0.000240593 -0.000095004 16 8 -0.000018807 0.000001808 -0.000010636 17 8 0.000164984 -0.000186769 0.000101673 18 6 -0.000253695 -0.000119684 -0.000019540 19 1 0.000056749 0.000015640 -0.000027820 20 1 -0.000089117 -0.000004614 0.000053054 21 6 -0.000433677 -0.000046474 -0.000166637 22 1 -0.000046574 0.000005107 -0.000023261 23 1 0.000169102 -0.000064681 -0.000037373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433677 RMS 0.000130220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369251 RMS 0.000078653 Search for a saddle point. Step number 35 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 17 18 19 20 21 22 24 25 27 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 --- -0.27140 0.00021 0.00463 0.00859 0.00980 Eigenvalues --- 0.01268 0.01442 0.01768 0.01865 0.02007 Eigenvalues --- 0.02315 0.02470 0.02928 0.03110 0.03840 Eigenvalues --- 0.04183 0.04382 0.04686 0.04909 0.05526 Eigenvalues --- 0.06337 0.06802 0.07744 0.08522 0.09326 Eigenvalues --- 0.09659 0.09970 0.10718 0.11459 0.11614 Eigenvalues --- 0.12213 0.14989 0.15820 0.16542 0.16950 Eigenvalues --- 0.19523 0.21573 0.23830 0.26061 0.28460 Eigenvalues --- 0.30509 0.31475 0.33556 0.34308 0.35049 Eigenvalues --- 0.35582 0.36154 0.36431 0.38016 0.39921 Eigenvalues --- 0.40658 0.40926 0.41489 0.43012 0.45974 Eigenvalues --- 0.48209 0.49381 0.52111 0.59118 0.69045 Eigenvalues --- 0.97000 0.98762 1.21477 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R16 1 0.26449 -0.25282 0.24544 -0.23755 0.22570 R4 A16 A20 D36 R7 1 -0.21254 0.20548 0.19558 -0.19550 0.19183 RFO step: Lambda0=3.676451126D-07 Lambda=-1.44576567D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01914760 RMS(Int)= 0.00031492 Iteration 2 RMS(Cart)= 0.00061355 RMS(Int)= 0.00008178 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00023 0.00000 -0.00004 -0.00002 2.63249 R2 2.08325 -0.00003 0.00000 -0.00024 -0.00024 2.08301 R3 2.81703 -0.00018 0.00000 -0.00124 -0.00125 2.81578 R4 2.63239 -0.00017 0.00000 0.00023 0.00024 2.63263 R5 2.08323 -0.00005 0.00000 -0.00019 -0.00019 2.08304 R6 2.81763 -0.00037 0.00000 -0.00448 -0.00450 2.81312 R7 2.64029 0.00020 0.00000 0.00053 0.00057 2.64087 R8 2.07993 0.00000 0.00000 -0.00017 -0.00017 2.07976 R9 2.07995 -0.00002 0.00000 -0.00018 -0.00018 2.07977 R10 2.06509 0.00003 0.00000 0.00105 0.00098 2.06606 R11 2.66165 -0.00021 0.00000 -0.00017 -0.00034 2.66131 R12 2.81429 -0.00005 0.00000 0.00032 0.00031 2.81461 R13 4.22654 -0.00001 0.00000 -0.05163 -0.05160 4.17494 R14 2.06510 0.00007 0.00000 0.00077 0.00069 2.06579 R15 2.81444 -0.00011 0.00000 -0.00122 -0.00123 2.81321 R16 4.21716 -0.00005 0.00000 0.04677 0.04677 4.26393 R17 2.30651 0.00001 0.00000 0.00009 0.00009 2.30660 R18 2.66276 -0.00013 0.00000 -0.00122 -0.00119 2.66157 R19 2.30669 -0.00027 0.00000 -0.00072 -0.00072 2.30597 R20 2.66309 -0.00032 0.00000 -0.00266 -0.00263 2.66046 R21 2.12802 0.00001 0.00000 -0.00052 -0.00052 2.12750 R22 2.12122 -0.00006 0.00000 -0.00022 -0.00018 2.12104 R23 2.87825 -0.00012 0.00000 -0.00104 -0.00095 2.87730 R24 2.12799 -0.00003 0.00000 0.00042 0.00042 2.12841 R25 2.12062 0.00015 0.00000 0.00158 0.00163 2.12226 A1 2.09400 0.00001 0.00000 -0.00069 -0.00067 2.09333 A2 2.09317 -0.00006 0.00000 0.00217 0.00206 2.09523 A3 2.02862 0.00006 0.00000 0.00055 0.00062 2.02924 A4 2.09346 0.00005 0.00000 0.00168 0.00172 2.09517 A5 2.09345 0.00001 0.00000 -0.00396 -0.00408 2.08937 A6 2.02902 -0.00005 0.00000 0.00081 0.00088 2.02990 A7 2.06358 -0.00004 0.00000 -0.00161 -0.00164 2.06193 A8 2.10705 0.00001 0.00000 0.00106 0.00107 2.10812 A9 2.09991 0.00002 0.00000 0.00068 0.00071 2.10061 A10 2.06323 -0.00001 0.00000 0.00035 0.00034 2.06357 A11 2.10739 -0.00003 0.00000 -0.00115 -0.00114 2.10625 A12 2.09977 0.00005 0.00000 0.00116 0.00117 2.10094 A13 2.20213 -0.00002 0.00000 0.00073 0.00052 2.20264 A14 2.10280 0.00010 0.00000 -0.00067 -0.00050 2.10230 A15 1.86772 -0.00007 0.00000 -0.00162 -0.00159 1.86614 A16 1.82595 -0.00006 0.00000 -0.01265 -0.01280 1.81315 A17 2.20138 0.00001 0.00000 0.00129 0.00106 2.20244 A18 1.86739 0.00002 0.00000 0.00071 0.00075 1.86814 A19 2.10319 -0.00001 0.00000 0.00085 0.00101 2.10420 A20 1.82405 0.00004 0.00000 0.01067 0.01053 1.83458 A21 2.35202 0.00001 0.00000 -0.00001 0.00001 2.35204 A22 1.90265 0.00002 0.00000 0.00056 0.00052 1.90316 A23 2.02848 -0.00003 0.00000 -0.00057 -0.00055 2.02792 A24 2.35169 0.00007 0.00000 0.00154 0.00156 2.35325 A25 1.90269 0.00005 0.00000 0.00020 0.00016 1.90285 A26 2.02876 -0.00011 0.00000 -0.00174 -0.00172 2.02704 A27 1.88426 -0.00002 0.00000 0.00015 0.00015 1.88441 A28 1.87493 -0.00004 0.00000 0.00399 0.00407 1.87900 A29 1.92158 0.00004 0.00000 -0.00409 -0.00413 1.91744 A30 1.98176 0.00006 0.00000 0.00136 0.00116 1.98292 A31 1.85827 -0.00003 0.00000 0.00019 0.00012 1.85839 A32 1.90338 0.00003 0.00000 0.00172 0.00168 1.90506 A33 1.91925 -0.00007 0.00000 -0.00299 -0.00274 1.91651 A34 1.74194 0.00017 0.00000 0.02257 0.02261 1.76455 A35 1.98212 0.00003 0.00000 -0.00090 -0.00114 1.98099 A36 1.87596 -0.00006 0.00000 -0.00460 -0.00450 1.87146 A37 1.91998 0.00008 0.00000 0.00484 0.00482 1.92480 A38 1.90391 0.00002 0.00000 -0.00025 -0.00028 1.90363 A39 1.91926 -0.00005 0.00000 0.00119 0.00145 1.92071 A40 1.85794 -0.00002 0.00000 -0.00044 -0.00054 1.85740 A41 1.74710 0.00002 0.00000 -0.02631 -0.02615 1.72095 D1 2.95442 -0.00001 0.00000 -0.00349 -0.00341 2.95101 D2 -0.01652 -0.00003 0.00000 -0.00598 -0.00596 -0.02248 D3 -0.58767 0.00002 0.00000 0.00239 0.00247 -0.58520 D4 2.72457 0.00000 0.00000 -0.00011 -0.00008 2.72449 D5 -1.54201 -0.00002 0.00000 -0.03376 -0.03373 -1.57574 D6 2.72446 0.00001 0.00000 -0.03406 -0.03396 2.69050 D7 0.56402 0.00003 0.00000 -0.02799 -0.02805 0.53598 D8 1.21357 -0.00001 0.00000 -0.02839 -0.02836 1.18522 D9 -0.80314 0.00003 0.00000 -0.02869 -0.02859 -0.83173 D10 -2.96358 0.00004 0.00000 -0.02262 -0.02267 -2.98625 D11 -2.95508 0.00002 0.00000 0.00327 0.00320 -2.95188 D12 0.01677 0.00002 0.00000 0.00422 0.00420 0.02097 D13 0.58655 0.00001 0.00000 0.00726 0.00717 0.59372 D14 -2.72478 0.00001 0.00000 0.00822 0.00818 -2.71660 D15 -0.55900 -0.00001 0.00000 -0.03313 -0.03305 -0.59205 D16 1.54864 -0.00001 0.00000 -0.03720 -0.03721 1.51142 D17 -2.71849 -0.00002 0.00000 -0.03774 -0.03784 -2.75633 D18 2.96837 -0.00004 0.00000 -0.02952 -0.02946 2.93891 D19 -1.20718 -0.00004 0.00000 -0.03360 -0.03362 -1.24080 D20 0.80888 -0.00005 0.00000 -0.03414 -0.03425 0.77463 D21 -0.00053 0.00001 0.00000 0.00833 0.00832 0.00779 D22 2.97119 0.00002 0.00000 0.01058 0.01063 2.98182 D23 -2.97311 0.00001 0.00000 0.00734 0.00728 -2.96582 D24 -0.00139 0.00002 0.00000 0.00959 0.00959 0.00820 D25 -1.26081 0.00003 0.00000 0.02450 0.02455 -1.23627 D26 2.43382 0.00002 0.00000 0.02862 0.02866 2.46248 D27 -0.00022 -0.00004 0.00000 0.00777 0.00776 0.00754 D28 -2.64740 -0.00008 0.00000 0.00172 0.00165 -2.64575 D29 2.64823 0.00001 0.00000 0.00424 0.00429 2.65252 D30 0.00105 -0.00003 0.00000 -0.00182 -0.00182 -0.00077 D31 -0.44378 0.00002 0.00000 0.00177 0.00173 -0.44205 D32 2.68771 0.00002 0.00000 -0.00084 -0.00090 2.68681 D33 -3.12595 0.00001 0.00000 0.00456 0.00459 -3.12136 D34 0.00554 0.00001 0.00000 0.00195 0.00197 0.00750 D35 -0.34858 -0.00001 0.00000 -0.03893 -0.03907 -0.38765 D36 1.25724 -0.00001 0.00000 0.02252 0.02244 1.27969 D37 -2.43905 0.00004 0.00000 0.02930 0.02924 -2.40981 D38 3.12373 0.00003 0.00000 0.00124 0.00121 3.12494 D39 -0.00731 0.00005 0.00000 0.00112 0.00111 -0.00620 D40 0.44312 -0.00002 0.00000 -0.00456 -0.00451 0.43861 D41 -2.68792 0.00000 0.00000 -0.00468 -0.00461 -2.69253 D42 0.35291 0.00014 0.00000 -0.03479 -0.03461 0.31830 D43 -0.01012 0.00002 0.00000 -0.00125 -0.00127 -0.01138 D44 3.12348 0.00002 0.00000 -0.00331 -0.00334 3.12013 D45 0.01077 -0.00004 0.00000 0.00011 0.00013 0.01090 D46 -3.12247 -0.00003 0.00000 0.00000 0.00003 -3.12244 D47 -0.59216 -0.00006 0.00000 0.02955 0.02970 -0.56246 D48 -2.61936 -0.00001 0.00000 0.02682 0.02694 -2.59242 D49 1.60416 0.00000 0.00000 0.02626 0.02632 1.63048 D50 -0.00320 -0.00002 0.00000 0.04031 0.04031 0.03711 D51 -2.09504 0.00002 0.00000 0.04691 0.04694 -2.04810 D52 2.15668 0.00006 0.00000 0.04691 0.04693 2.20360 D53 2.08672 -0.00001 0.00000 0.04745 0.04742 2.13414 D54 -0.00512 0.00003 0.00000 0.05405 0.05405 0.04894 D55 -2.03658 0.00007 0.00000 0.05405 0.05403 -1.98255 D56 -2.16491 -0.00007 0.00000 0.04697 0.04698 -2.11792 D57 2.02644 -0.00002 0.00000 0.05357 0.05362 2.08006 D58 -0.00503 0.00002 0.00000 0.05357 0.05360 0.04857 D59 0.58831 0.00006 0.00000 0.02563 0.02550 0.61381 D60 -1.60734 0.00000 0.00000 0.02250 0.02247 -1.58487 D61 2.61573 0.00002 0.00000 0.02242 0.02233 2.63806 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.089202 0.001800 NO RMS Displacement 0.019091 0.001200 NO Predicted change in Energy=-7.740401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814027 6.347512 -1.611675 2 6 0 -4.370999 4.041496 -0.294288 3 6 0 -5.374437 5.003178 -0.389626 4 6 0 -5.085496 6.192604 -1.063975 5 1 0 -3.609176 7.184987 -2.298476 6 1 0 -4.610285 3.028221 0.067756 7 1 0 -6.407270 4.771407 -0.088335 8 1 0 -5.886881 6.911401 -1.292804 9 6 0 -3.982626 4.780783 -3.087701 10 1 0 -3.012287 5.088583 -3.486494 11 6 0 -4.257292 3.582716 -2.400307 12 1 0 -3.537370 2.795031 -2.163073 13 6 0 -5.242609 5.187977 -3.769630 14 6 0 -5.685693 3.250595 -2.656336 15 8 0 -6.429420 2.340364 -2.328615 16 8 0 -5.565356 6.112185 -4.498697 17 8 0 -6.248084 4.245753 -3.478181 18 6 0 -2.631226 5.746406 -0.933523 19 1 0 -2.223131 6.512144 -0.216182 20 1 0 -1.820435 5.549541 -1.684293 21 6 0 -2.949973 4.467588 -0.171064 22 1 0 -2.744600 4.631277 0.924196 23 1 0 -2.265588 3.641087 -0.502358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713565 0.000000 3 C 2.394894 1.393129 0.000000 4 C 1.393056 2.393782 1.397486 0.000000 5 H 1.102282 3.805086 3.394134 2.165257 0.000000 6 H 3.804235 1.102298 2.166468 3.394107 4.886715 7 H 3.395524 2.172921 1.100562 2.172271 4.305743 8 H 2.171721 3.395775 2.172474 1.100568 2.504828 9 C 2.159102 2.915568 3.044044 2.702782 2.557839 10 H 2.396380 3.623902 3.895849 3.374264 2.482454 11 C 2.909041 2.158408 2.703436 3.046838 3.661527 12 H 3.605648 2.396032 3.375773 3.892071 4.392631 13 C 2.835866 3.761931 3.387618 2.890421 2.969923 14 C 3.766344 2.816596 2.882083 3.398716 4.463119 15 O 4.838545 3.356998 3.458792 4.271440 5.605806 16 O 3.384883 4.836455 4.260377 3.469013 3.133451 17 O 3.718316 3.701668 3.297897 3.312134 4.122455 18 C 1.490046 2.518363 2.893687 2.497910 2.211108 19 H 2.122606 3.274682 3.498256 3.002331 2.590326 20 H 2.148590 3.272871 3.821728 3.385106 2.500300 21 C 2.521123 1.488642 2.492519 2.886768 3.513501 22 H 3.243420 2.116062 2.963188 3.445339 4.201731 23 H 3.309528 2.153224 3.396018 3.844155 4.194102 6 7 8 9 10 6 H 0.000000 7 H 2.508429 0.000000 8 H 4.308121 2.510204 0.000000 9 C 3.663651 3.856836 3.374519 0.000000 10 H 4.408104 4.813937 4.049473 1.093314 0.000000 11 C 2.554096 3.373516 3.868109 1.408302 2.235503 12 H 2.486387 4.055480 4.818928 2.235263 2.699544 13 C 4.448586 3.883543 3.085441 1.489426 2.250418 14 C 2.937113 3.070533 3.911674 2.329804 3.348800 15 O 3.086259 3.305951 4.718223 3.538171 4.535437 16 O 5.592450 4.685915 3.319620 2.503713 2.930952 17 O 4.091264 3.434052 3.465836 2.360303 3.343773 18 C 3.508243 3.990423 3.476433 2.720146 2.663757 19 H 4.232830 4.533600 3.839477 3.786695 3.652977 20 H 4.148492 4.918498 4.306264 2.689909 2.209281 21 C 2.210305 3.471606 3.981953 3.109861 3.373661 22 H 2.604622 3.802631 4.470792 4.201235 4.442406 23 H 2.489626 4.313069 4.943027 3.306225 3.399687 11 12 13 14 15 11 C 0.000000 12 H 1.093167 0.000000 13 C 2.328682 3.348889 0.000000 14 C 1.488686 2.250808 2.277981 0.000000 15 O 2.503342 2.932248 3.404989 1.220267 0.000000 16 O 3.537299 4.535568 1.220600 3.405507 4.436496 17 O 2.358959 3.343961 1.408443 1.407854 2.232688 18 C 3.078490 3.323177 3.895468 4.304292 5.289016 19 H 4.182077 4.397107 4.847439 5.346157 6.289594 20 H 3.212374 3.280918 4.023758 4.601113 5.653026 21 C 2.731594 2.666567 4.327218 3.891248 4.613747 22 H 3.800005 3.678520 5.346210 4.834927 5.422818 23 H 2.751818 2.256372 4.683010 4.060693 4.729122 16 17 18 19 20 16 O 0.000000 17 O 2.234086 0.000000 18 C 4.631780 4.670001 0.000000 19 H 5.447052 5.654858 1.125822 0.000000 20 H 4.718249 4.951967 1.122405 1.801144 0.000000 21 C 5.317268 4.675871 1.522602 2.170379 2.176313 22 H 6.289477 5.639499 2.169674 2.260543 2.915734 23 H 5.741561 5.008135 2.179899 2.885597 2.288520 21 22 23 21 C 0.000000 22 H 1.126307 0.000000 23 H 1.123050 1.801384 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 1.302529 1.363291 0.290023 2 6 0 1.299846 -1.350248 0.301635 3 6 0 0.839020 -0.687355 1.436987 4 6 0 0.845191 0.710110 1.432302 5 1 0 1.154419 2.450155 0.181319 6 1 0 1.145305 -2.436530 0.195955 7 1 0 0.336092 -1.238629 2.245936 8 1 0 0.353904 1.271509 2.241449 9 6 0 -0.280313 0.709778 -1.024987 10 1 0 0.131873 1.360401 -1.800956 11 6 0 -0.270161 -0.698483 -1.028405 12 1 0 0.157192 -1.339022 -1.804353 13 6 0 -1.473701 1.132804 -0.240600 14 6 0 -1.455356 -1.145097 -0.246078 15 8 0 -1.930599 -2.228640 0.052468 16 8 0 -1.967311 2.207697 0.060763 17 8 0 -2.150923 -0.013152 0.219690 18 6 0 2.393413 0.761429 -0.527272 19 1 0 3.372408 1.148412 -0.128164 20 1 0 2.317746 1.120573 -1.587971 21 6 0 2.408679 -0.760812 -0.497807 22 1 0 3.374898 -1.110268 -0.036428 23 1 0 2.391942 -1.166339 -1.544950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592596 0.8597485 0.6519701 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 468.8311920834 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000881 0.000345 -0.002802 Ang= 0.34 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) = -0.514660222801E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171970 -0.000227233 -0.000513464 2 6 -0.000824819 -0.001058777 -0.000454297 3 6 -0.000439138 0.001241117 -0.000312443 4 6 -0.000682086 -0.000389877 0.000722607 5 1 0.000079825 0.000161577 0.000062761 6 1 -0.000177504 -0.000046486 0.000201362 7 1 0.000000503 0.000016037 0.000018497 8 1 -0.000107488 -0.000080369 -0.000038403 9 6 0.000218801 0.000836085 -0.000289395 10 1 -0.000218243 -0.000225292 -0.000126720 11 6 0.000420611 -0.000865243 0.001241014 12 1 0.000010247 0.000092432 -0.000288128 13 6 0.000269117 0.000545773 -0.000502860 14 6 0.000323739 -0.000327462 -0.000096344 15 8 -0.000435421 -0.000895235 0.000477897 16 8 0.000050343 0.000115707 0.000088293 17 8 -0.000620153 0.000554864 -0.000578362 18 6 0.000762187 -0.000093362 -0.000182199 19 1 -0.000116369 0.000010041 0.000075651 20 1 0.000493743 0.000180024 0.000058528 21 6 0.001269929 0.000054392 0.000485694 22 1 0.000314595 -0.000001586 0.000081580 23 1 -0.000420449 0.000402871 -0.000131270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269929 RMS 0.000470983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599579 RMS 0.000304669 Search for a saddle point. Step number 36 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 21 22 23 24 25 27 28 30 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 --- -0.26964 0.00096 0.00387 0.00924 0.01022 Eigenvalues --- 0.01272 0.01455 0.01764 0.01853 0.02002 Eigenvalues --- 0.02309 0.02478 0.02938 0.03111 0.03842 Eigenvalues --- 0.04198 0.04363 0.04690 0.04917 0.05556 Eigenvalues --- 0.06349 0.06778 0.07727 0.08519 0.09318 Eigenvalues --- 0.09665 0.09976 0.10720 0.11457 0.11618 Eigenvalues --- 0.12210 0.15009 0.15789 0.16531 0.16887 Eigenvalues --- 0.19479 0.21579 0.23792 0.26080 0.28485 Eigenvalues --- 0.30548 0.31513 0.33525 0.34519 0.35050 Eigenvalues --- 0.35555 0.36160 0.36432 0.38010 0.39952 Eigenvalues --- 0.40654 0.40911 0.41533 0.43020 0.45932 Eigenvalues --- 0.48194 0.49339 0.52113 0.59124 0.69025 Eigenvalues --- 0.97081 0.98834 1.21068 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26404 -0.25200 0.24498 -0.23697 -0.21211 R16 A20 R13 A16 D36 1 0.20981 0.20513 0.20463 0.19807 -0.19567 RFO step: Lambda0=2.043079086D-06 Lambda=-7.64063888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01626771 RMS(Int)= 0.00023153 Iteration 2 RMS(Cart)= 0.00044533 RMS(Int)= 0.00006195 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00076 0.00000 -0.00001 0.00001 2.63250 R2 2.08301 0.00010 0.00000 0.00017 0.00017 2.08318 R3 2.81578 0.00073 0.00000 0.00097 0.00096 2.81674 R4 2.63263 0.00081 0.00000 -0.00028 -0.00027 2.63237 R5 2.08304 0.00015 0.00000 0.00013 0.00013 2.08317 R6 2.81312 0.00160 0.00000 0.00353 0.00352 2.81664 R7 2.64087 -0.00072 0.00000 -0.00046 -0.00043 2.64044 R8 2.07976 0.00000 0.00000 0.00014 0.00014 2.07990 R9 2.07977 0.00003 0.00000 0.00013 0.00013 2.07990 R10 2.06606 -0.00014 0.00000 -0.00063 -0.00068 2.06538 R11 2.66131 0.00099 0.00000 0.00048 0.00035 2.66165 R12 2.81461 0.00016 0.00000 -0.00021 -0.00022 2.81439 R13 4.17494 0.00009 0.00000 0.04432 0.04434 4.21927 R14 2.06579 -0.00025 0.00000 -0.00037 -0.00043 2.06536 R15 2.81321 0.00047 0.00000 0.00093 0.00092 2.81412 R16 4.26393 0.00000 0.00000 -0.04395 -0.04395 4.21998 R17 2.30660 0.00002 0.00000 -0.00006 -0.00006 2.30654 R18 2.66157 0.00063 0.00000 0.00091 0.00093 2.66250 R19 2.30597 0.00106 0.00000 0.00056 0.00056 2.30653 R20 2.66046 0.00133 0.00000 0.00204 0.00206 2.66252 R21 2.12750 0.00001 0.00000 0.00049 0.00049 2.12798 R22 2.12104 0.00027 0.00000 -0.00003 0.00000 2.12103 R23 2.87730 0.00026 0.00000 0.00058 0.00065 2.87795 R24 2.12841 0.00014 0.00000 -0.00036 -0.00036 2.12805 R25 2.12226 -0.00037 0.00000 -0.00120 -0.00116 2.12110 A1 2.09333 -0.00009 0.00000 0.00055 0.00057 2.09390 A2 2.09523 0.00025 0.00000 -0.00196 -0.00205 2.09318 A3 2.02924 -0.00020 0.00000 -0.00036 -0.00031 2.02893 A4 2.09517 -0.00008 0.00000 -0.00130 -0.00127 2.09390 A5 2.08937 -0.00014 0.00000 0.00370 0.00361 2.09297 A6 2.02990 0.00018 0.00000 -0.00080 -0.00074 2.02916 A7 2.06193 0.00005 0.00000 0.00136 0.00134 2.06327 A8 2.10812 -0.00002 0.00000 -0.00092 -0.00091 2.10722 A9 2.10061 -0.00003 0.00000 -0.00056 -0.00055 2.10007 A10 2.06357 0.00010 0.00000 -0.00030 -0.00031 2.06326 A11 2.10625 0.00005 0.00000 0.00089 0.00089 2.10714 A12 2.10094 -0.00016 0.00000 -0.00085 -0.00084 2.10010 A13 2.20264 -0.00013 0.00000 -0.00033 -0.00049 2.20215 A14 2.10230 -0.00022 0.00000 0.00027 0.00040 2.10270 A15 1.86614 0.00032 0.00000 0.00116 0.00119 1.86732 A16 1.81315 0.00023 0.00000 0.01070 0.01059 1.82374 A17 2.20244 -0.00005 0.00000 -0.00061 -0.00079 2.20165 A18 1.86814 -0.00010 0.00000 -0.00058 -0.00054 1.86760 A19 2.10420 0.00008 0.00000 -0.00090 -0.00077 2.10343 A20 1.83458 -0.00009 0.00000 -0.00814 -0.00825 1.82633 A21 2.35204 -0.00004 0.00000 -0.00006 -0.00004 2.35200 A22 1.90316 -0.00013 0.00000 -0.00037 -0.00040 1.90277 A23 2.02792 0.00017 0.00000 0.00044 0.00046 2.02838 A24 2.35325 -0.00024 0.00000 -0.00119 -0.00117 2.35208 A25 1.90285 -0.00020 0.00000 -0.00011 -0.00014 1.90271 A26 2.02704 0.00045 0.00000 0.00130 0.00132 2.02836 A27 1.88441 0.00012 0.00000 -0.00008 -0.00009 1.88433 A28 1.87900 -0.00001 0.00000 -0.00349 -0.00343 1.87557 A29 1.91744 0.00023 0.00000 0.00372 0.00368 1.92113 A30 1.98292 -0.00026 0.00000 -0.00070 -0.00085 1.98206 A31 1.85839 -0.00011 0.00000 -0.00025 -0.00030 1.85809 A32 1.90506 0.00003 0.00000 -0.00119 -0.00122 1.90384 A33 1.91651 0.00013 0.00000 0.00179 0.00197 1.91848 A34 1.76455 0.00014 0.00000 -0.01964 -0.01960 1.74495 A35 1.98099 -0.00006 0.00000 0.00113 0.00095 1.98194 A36 1.87146 0.00009 0.00000 0.00382 0.00389 1.87535 A37 1.92480 0.00018 0.00000 -0.00385 -0.00387 1.92092 A38 1.90363 0.00000 0.00000 0.00024 0.00022 1.90385 A39 1.92071 -0.00015 0.00000 -0.00162 -0.00142 1.91929 A40 1.85740 -0.00004 0.00000 0.00044 0.00037 1.85778 A41 1.72095 0.00060 0.00000 0.02246 0.02257 1.74351 D1 2.95101 0.00002 0.00000 0.00265 0.00270 2.95372 D2 -0.02248 0.00008 0.00000 0.00445 0.00446 -0.01802 D3 -0.58520 -0.00016 0.00000 -0.00255 -0.00248 -0.58768 D4 2.72449 -0.00010 0.00000 -0.00075 -0.00072 2.72377 D5 -1.57574 0.00015 0.00000 0.02922 0.02925 -1.54649 D6 2.69050 0.00017 0.00000 0.02950 0.02957 2.72007 D7 0.53598 0.00001 0.00000 0.02483 0.02478 0.56076 D8 1.18522 0.00000 0.00000 0.02443 0.02446 1.20967 D9 -0.83173 0.00001 0.00000 0.02470 0.02478 -0.80695 D10 -2.98625 -0.00014 0.00000 0.02003 0.01999 -2.96626 D11 -2.95188 0.00000 0.00000 -0.00171 -0.00177 -2.95365 D12 0.02097 -0.00005 0.00000 -0.00257 -0.00258 0.01839 D13 0.59372 0.00006 0.00000 -0.00603 -0.00610 0.58762 D14 -2.71660 0.00000 0.00000 -0.00689 -0.00691 -2.72352 D15 -0.59205 -0.00005 0.00000 0.02858 0.02863 -0.56342 D16 1.51142 -0.00003 0.00000 0.03220 0.03219 1.54362 D17 -2.75633 0.00006 0.00000 0.03285 0.03278 -2.72354 D18 2.93891 0.00006 0.00000 0.02458 0.02462 2.96353 D19 -1.24080 0.00007 0.00000 0.02820 0.02818 -1.21262 D20 0.77463 0.00017 0.00000 0.02885 0.02877 0.80340 D21 0.00779 -0.00008 0.00000 -0.00707 -0.00708 0.00071 D22 2.98182 -0.00012 0.00000 -0.00870 -0.00866 2.97316 D23 -2.96582 -0.00003 0.00000 -0.00619 -0.00623 -2.97205 D24 0.00820 -0.00006 0.00000 -0.00781 -0.00781 0.00039 D25 -1.23627 0.00008 0.00000 -0.02050 -0.02046 -1.25673 D26 2.46248 0.00004 0.00000 -0.02340 -0.02337 2.43910 D27 0.00754 0.00005 0.00000 -0.00596 -0.00596 0.00158 D28 -2.64575 0.00018 0.00000 -0.00135 -0.00140 -2.64715 D29 2.65252 -0.00004 0.00000 -0.00354 -0.00350 2.64902 D30 -0.00077 0.00009 0.00000 0.00107 0.00107 0.00030 D31 -0.44205 -0.00013 0.00000 -0.00238 -0.00241 -0.44447 D32 2.68681 -0.00012 0.00000 0.00006 0.00002 2.68683 D33 -3.12136 -0.00006 0.00000 -0.00440 -0.00439 -3.12575 D34 0.00750 -0.00006 0.00000 -0.00196 -0.00196 0.00555 D35 -0.38765 -0.00006 0.00000 0.03298 0.03288 -0.35477 D36 1.27969 -0.00005 0.00000 -0.01942 -0.01948 1.26021 D37 -2.40981 -0.00024 0.00000 -0.02450 -0.02455 -2.43436 D38 3.12494 -0.00003 0.00000 0.00047 0.00045 3.12539 D39 -0.00620 -0.00009 0.00000 0.00015 0.00015 -0.00605 D40 0.43861 0.00012 0.00000 0.00468 0.00472 0.44332 D41 -2.69253 0.00007 0.00000 0.00436 0.00441 -2.68812 D42 0.31830 -0.00012 0.00000 0.02973 0.02986 0.34816 D43 -0.01138 0.00000 0.00000 0.00206 0.00205 -0.00934 D44 3.12013 0.00000 0.00000 0.00399 0.00397 3.12410 D45 0.01090 0.00005 0.00000 -0.00139 -0.00138 0.00952 D46 -3.12244 0.00001 0.00000 -0.00162 -0.00160 -3.12404 D47 -0.56246 -0.00005 0.00000 -0.02506 -0.02494 -0.58740 D48 -2.59242 -0.00009 0.00000 -0.02270 -0.02261 -2.61503 D49 1.63048 -0.00013 0.00000 -0.02208 -0.02204 1.60844 D50 0.03711 0.00007 0.00000 -0.03527 -0.03526 0.00185 D51 -2.04810 0.00000 0.00000 -0.04099 -0.04096 -2.08906 D52 2.20360 0.00014 0.00000 -0.04075 -0.04074 2.16287 D53 2.13414 -0.00010 0.00000 -0.04101 -0.04103 2.09311 D54 0.04894 -0.00016 0.00000 -0.04674 -0.04674 0.00220 D55 -1.98255 -0.00003 0.00000 -0.04650 -0.04651 -2.02906 D56 -2.11792 -0.00014 0.00000 -0.04099 -0.04098 -2.15890 D57 2.08006 -0.00021 0.00000 -0.04671 -0.04668 2.03338 D58 0.04857 -0.00007 0.00000 -0.04647 -0.04646 0.00212 D59 0.61381 0.00000 0.00000 -0.02170 -0.02180 0.59201 D60 -1.58487 0.00007 0.00000 -0.01922 -0.01924 -1.60412 D61 2.63806 0.00017 0.00000 -0.01890 -0.01897 2.61910 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.077836 0.001800 NO RMS Displacement 0.016296 0.001200 NO Predicted change in Energy=-3.863784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816908 6.347390 -1.614687 2 6 0 -4.368901 4.044573 -0.287682 3 6 0 -5.372341 5.005955 -0.383952 4 6 0 -5.088101 6.191495 -1.066619 5 1 0 -3.613638 7.181989 -2.305590 6 1 0 -4.607785 3.034462 0.083568 7 1 0 -6.403693 4.775287 -0.076539 8 1 0 -5.893274 6.904046 -1.301914 9 6 0 -3.980426 4.770716 -3.084561 10 1 0 -3.006311 5.072332 -3.477848 11 6 0 -4.265142 3.575354 -2.396172 12 1 0 -3.551151 2.782911 -2.157913 13 6 0 -5.234288 5.185836 -3.772714 14 6 0 -5.694658 3.251286 -2.659029 15 8 0 -6.444751 2.345492 -2.332421 16 8 0 -5.548103 6.113356 -4.501421 17 8 0 -6.247025 4.249134 -3.486265 18 6 0 -2.633201 5.757329 -0.927365 19 1 0 -2.251358 6.522788 -0.195025 20 1 0 -1.806051 5.583354 -1.665839 21 6 0 -2.943182 4.466108 -0.181695 22 1 0 -2.713390 4.608050 0.911549 23 1 0 -2.270582 3.643591 -0.543547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714517 0.000000 3 C 2.394479 1.392988 0.000000 4 C 1.393059 2.394423 1.397259 0.000000 5 H 1.102371 3.806016 3.394239 2.165681 0.000000 6 H 3.805923 1.102369 2.165618 3.394184 4.888597 7 H 3.395417 2.172303 1.100634 2.171792 4.306424 8 H 2.172323 3.395432 2.171814 1.100634 2.506264 9 C 2.161752 2.915601 3.047303 2.705115 2.560384 10 H 2.398793 3.618024 3.895471 3.376448 2.488712 11 C 2.914759 2.162560 2.705834 3.047813 3.666126 12 H 3.615416 2.399640 3.377217 3.895071 4.401999 13 C 2.831122 3.767867 3.396340 2.890618 2.960335 14 C 3.768615 2.830234 2.891146 3.398310 4.461613 15 O 4.841063 3.372979 3.467658 4.270186 5.604251 16 O 3.374173 4.840039 4.267409 3.466349 3.115415 17 O 3.716309 3.714853 3.310921 3.312183 4.114652 18 C 1.490552 2.520988 2.891842 2.496883 2.211429 19 H 2.120649 3.261000 3.475200 2.986059 2.597083 20 H 2.151724 3.291711 3.833412 3.391276 2.496455 21 C 2.521128 1.490503 2.496629 2.891492 3.512328 22 H 3.259590 2.120467 2.984405 3.472708 4.217297 23 H 3.293782 2.151557 3.391521 3.834558 4.174788 6 7 8 9 10 6 H 0.000000 7 H 2.506270 0.000000 8 H 4.306474 2.508721 0.000000 9 C 3.666769 3.862698 3.374598 0.000000 10 H 4.404692 4.816569 4.052705 1.092954 0.000000 11 C 2.561070 3.375490 3.863729 1.408486 2.235089 12 H 2.490781 4.054463 4.816848 2.234798 2.698245 13 C 4.460025 3.898431 3.080805 1.489311 2.250269 14 C 2.958064 3.081325 3.901777 2.329879 3.348714 15 O 3.112254 3.315809 4.706005 3.538407 4.535475 16 O 5.602312 4.701281 3.313786 2.503554 2.931235 17 O 4.111720 3.453638 3.456167 2.360272 3.343644 18 C 3.512118 3.988097 3.476107 2.727988 2.667095 19 H 4.218860 4.506627 3.825456 3.795900 3.667520 20 H 4.172168 4.931242 4.310691 2.720489 2.232743 21 C 2.211533 3.475886 3.987665 3.097627 3.352031 22 H 2.598166 3.823954 4.503629 4.195323 4.423592 23 H 2.495361 4.310619 4.932503 3.263546 3.345552 11 12 13 14 15 11 C 0.000000 12 H 1.092939 0.000000 13 C 2.329756 3.348817 0.000000 14 C 1.489171 2.250580 2.279193 0.000000 15 O 2.503462 2.931674 3.406937 1.220563 0.000000 16 O 3.538292 4.535604 1.220568 3.406953 4.439069 17 O 2.360115 3.343959 1.408936 1.408946 2.234794 18 C 3.095422 3.347244 3.897212 4.318730 5.304972 19 H 4.193774 4.419171 4.846150 5.350734 6.293076 20 H 3.257695 3.336164 4.043482 4.641791 5.696105 21 C 2.728540 2.666124 4.320022 3.896613 4.624243 22 H 3.796764 3.668048 5.350802 4.845389 5.437423 23 H 2.723077 2.233116 4.646460 4.043941 4.723221 16 17 18 19 20 16 O 0.000000 17 O 2.234806 0.000000 18 C 4.625720 4.677857 0.000000 19 H 5.438861 5.653948 1.126079 0.000000 20 H 4.724868 4.981600 1.122403 1.801146 0.000000 21 C 5.306512 4.677888 1.522945 2.169961 2.178069 22 H 6.292995 5.652979 2.169995 2.259247 2.901277 23 H 5.701460 4.983811 2.178692 2.900278 2.288670 21 22 23 21 C 0.000000 22 H 1.126115 0.000000 23 H 1.122436 1.800990 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 1.303790 1.357653 0.295283 2 6 0 1.302930 -1.356863 0.298475 3 6 0 0.844538 -0.696793 1.436279 4 6 0 0.845384 0.700465 1.434837 5 1 0 1.154529 2.444680 0.188917 6 1 0 1.152373 -2.443914 0.194221 7 1 0 0.346085 -1.251370 2.245837 8 1 0 0.347934 1.257350 2.243427 9 6 0 -0.277268 0.704356 -1.026318 10 1 0 0.141229 1.349527 -1.802953 11 6 0 -0.276872 -0.704129 -1.026224 12 1 0 0.143364 -1.348717 -1.802384 13 6 0 -1.467061 1.139251 -0.243179 14 6 0 -1.466440 -1.139941 -0.243520 15 8 0 -1.948797 -2.220045 0.057282 16 8 0 -1.949943 2.219024 0.057992 17 8 0 -2.154566 -0.000596 0.218543 18 6 0 2.402063 0.760485 -0.516464 19 1 0 3.376657 1.129682 -0.089951 20 1 0 2.352094 1.140877 -1.571260 21 6 0 2.402435 -0.762458 -0.513542 22 1 0 3.376294 -1.129556 -0.083458 23 1 0 2.354898 -1.147786 -1.566691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580155 0.8582494 0.6509917 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 468.6400809892 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000802 -0.000288 0.002161 Ang= -0.27 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) = -0.515045041461E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009439 0.000000347 -0.000003711 2 6 0.000003956 -0.000051276 -0.000016950 3 6 -0.000056256 0.000109353 0.000015310 4 6 -0.000049443 -0.000019182 0.000041850 5 1 -0.000002001 0.000006708 0.000002162 6 1 0.000005702 -0.000003977 -0.000003742 7 1 0.000000628 0.000001432 0.000007214 8 1 0.000002272 0.000003808 0.000004833 9 6 -0.000014730 0.000054811 -0.000060954 10 1 0.000016118 -0.000037272 0.000028868 11 6 0.000066635 -0.000048926 0.000058354 12 1 -0.000009404 0.000007072 -0.000004928 13 6 0.000003687 0.000001880 -0.000014527 14 6 0.000008356 0.000000325 -0.000001416 15 8 -0.000013056 -0.000021001 0.000013443 16 8 0.000001735 0.000005924 0.000002059 17 8 -0.000009398 0.000011782 -0.000022124 18 6 -0.000009593 -0.000057584 -0.000030492 19 1 0.000011295 0.000003526 -0.000002643 20 1 0.000035933 0.000038075 -0.000010582 21 6 -0.000044115 -0.000045006 0.000010200 22 1 0.000012422 0.000001604 0.000000624 23 1 0.000029819 0.000037577 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109353 RMS 0.000029212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117078 RMS 0.000027164 Search for a saddle point. Step number 37 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 15 17 18 20 21 22 24 25 27 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27104 0.00101 0.00489 0.00910 0.00992 Eigenvalues --- 0.01259 0.01413 0.01763 0.01858 0.02005 Eigenvalues --- 0.02305 0.02466 0.02930 0.03091 0.03794 Eigenvalues --- 0.04199 0.04360 0.04692 0.04921 0.05570 Eigenvalues --- 0.06322 0.06765 0.07732 0.08529 0.09308 Eigenvalues --- 0.09642 0.09975 0.10716 0.11466 0.11618 Eigenvalues --- 0.12211 0.15018 0.15891 0.16537 0.16942 Eigenvalues --- 0.19518 0.21576 0.23905 0.26113 0.28548 Eigenvalues --- 0.30552 0.31551 0.33571 0.34619 0.35052 Eigenvalues --- 0.35574 0.36170 0.36439 0.38035 0.39970 Eigenvalues --- 0.40652 0.40927 0.41553 0.43019 0.45992 Eigenvalues --- 0.48235 0.49379 0.52149 0.59139 0.69057 Eigenvalues --- 0.97108 0.98854 1.21382 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R16 1 0.26531 -0.25253 0.24208 -0.23754 0.22511 R4 A16 R13 A20 D36 1 -0.21265 0.20634 0.19543 0.19532 -0.19263 RFO step: Lambda0=3.686969341D-10 Lambda=-3.44219204D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141994 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000332 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 2.63250 0.00005 0.00000 0.00000 0.00000 2.63250 R2 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R3 2.81674 0.00003 0.00000 -0.00004 -0.00004 2.81670 R4 2.63237 0.00009 0.00000 0.00007 0.00007 2.63243 R5 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 2.81664 0.00004 0.00000 0.00003 0.00003 2.81667 R7 2.64044 -0.00004 0.00000 0.00000 0.00000 2.64044 R8 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R9 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06538 -0.00002 0.00000 -0.00006 -0.00006 2.06532 R11 2.66165 0.00004 0.00000 -0.00005 -0.00005 2.66160 R12 2.81439 0.00000 0.00000 -0.00008 -0.00008 2.81431 R13 4.21927 0.00000 0.00000 0.00080 0.00080 4.22007 R14 2.06536 -0.00003 0.00000 -0.00007 -0.00007 2.06529 R15 2.81412 0.00001 0.00000 0.00009 0.00009 2.81422 R16 4.21998 -0.00002 0.00000 -0.00085 -0.00085 4.21912 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66250 0.00001 0.00000 0.00002 0.00002 2.66252 R19 2.30653 0.00003 0.00000 0.00001 0.00001 2.30654 R20 2.66252 0.00004 0.00000 0.00002 0.00002 2.66254 R21 2.12798 0.00000 0.00000 0.00005 0.00005 2.12803 R22 2.12103 0.00005 0.00000 -0.00001 -0.00001 2.12103 R23 2.87795 0.00001 0.00000 0.00002 0.00002 2.87797 R24 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R25 2.12110 0.00001 0.00000 -0.00004 -0.00004 2.12106 A1 2.09390 -0.00001 0.00000 0.00005 0.00005 2.09394 A2 2.09318 0.00000 0.00000 -0.00020 -0.00020 2.09298 A3 2.02893 0.00000 0.00000 0.00012 0.00012 2.02905 A4 2.09390 0.00001 0.00000 0.00001 0.00001 2.09392 A5 2.09297 -0.00001 0.00000 0.00012 0.00012 2.09310 A6 2.02916 0.00000 0.00000 -0.00008 -0.00008 2.02908 A7 2.06327 -0.00001 0.00000 0.00003 0.00003 2.06330 A8 2.10722 0.00000 0.00000 -0.00005 -0.00005 2.10717 A9 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A10 2.06326 0.00000 0.00000 -0.00004 -0.00004 2.06322 A11 2.10714 0.00000 0.00000 0.00005 0.00005 2.10720 A12 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A13 2.20215 -0.00003 0.00000 -0.00013 -0.00013 2.20202 A14 2.10270 0.00001 0.00000 0.00026 0.00027 2.10297 A15 1.86732 0.00001 0.00000 0.00011 0.00011 1.86743 A16 1.82374 0.00001 0.00000 0.00130 0.00130 1.82504 A17 2.20165 0.00000 0.00000 0.00000 0.00000 2.20165 A18 1.86760 -0.00001 0.00000 -0.00008 -0.00008 1.86752 A19 2.10343 0.00001 0.00000 -0.00015 -0.00015 2.10328 A20 1.82633 0.00001 0.00000 -0.00107 -0.00108 1.82526 A21 2.35200 0.00000 0.00000 0.00002 0.00002 2.35202 A22 1.90277 -0.00001 0.00000 -0.00003 -0.00003 1.90273 A23 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A24 2.35208 -0.00001 0.00000 -0.00004 -0.00004 2.35204 A25 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A26 2.02836 0.00001 0.00000 0.00003 0.00003 2.02839 A27 1.88433 0.00001 0.00000 0.00000 0.00000 1.88432 A28 1.87557 -0.00003 0.00000 -0.00020 -0.00020 1.87537 A29 1.92113 0.00006 0.00000 0.00017 0.00017 1.92130 A30 1.98206 -0.00001 0.00000 -0.00007 -0.00007 1.98199 A31 1.85809 -0.00003 0.00000 -0.00010 -0.00010 1.85800 A32 1.90384 0.00002 0.00000 -0.00007 -0.00007 1.90377 A33 1.91848 -0.00001 0.00000 0.00025 0.00025 1.91873 A34 1.74495 0.00012 0.00000 -0.00095 -0.00095 1.74400 A35 1.98194 0.00000 0.00000 0.00006 0.00006 1.98200 A36 1.87535 -0.00002 0.00000 0.00007 0.00007 1.87542 A37 1.92092 0.00007 0.00000 0.00005 0.00005 1.92097 A38 1.90385 0.00002 0.00000 -0.00005 -0.00005 1.90380 A39 1.91929 -0.00005 0.00000 -0.00004 -0.00004 1.91925 A40 1.85778 -0.00002 0.00000 -0.00010 -0.00010 1.85768 A41 1.74351 0.00011 0.00000 0.00085 0.00085 1.74437 D1 2.95372 0.00000 0.00000 -0.00017 -0.00017 2.95355 D2 -0.01802 0.00000 0.00000 -0.00024 -0.00024 -0.01826 D3 -0.58768 -0.00002 0.00000 -0.00024 -0.00024 -0.58792 D4 2.72377 -0.00002 0.00000 -0.00031 -0.00031 2.72346 D5 -1.54649 0.00002 0.00000 0.00199 0.00199 -1.54451 D6 2.72007 0.00003 0.00000 0.00213 0.00213 2.72219 D7 0.56076 0.00002 0.00000 0.00172 0.00172 0.56248 D8 1.20967 -0.00001 0.00000 0.00191 0.00191 1.21158 D9 -0.80695 0.00001 0.00000 0.00205 0.00205 -0.80491 D10 -2.96626 -0.00001 0.00000 0.00164 0.00164 -2.96462 D11 -2.95365 0.00000 0.00000 0.00010 0.00010 -2.95355 D12 0.01839 0.00000 0.00000 0.00003 0.00003 0.01842 D13 0.58762 0.00002 0.00000 -0.00005 -0.00005 0.58757 D14 -2.72352 0.00002 0.00000 -0.00012 -0.00012 -2.72364 D15 -0.56342 -0.00002 0.00000 0.00154 0.00154 -0.56188 D16 1.54362 -0.00002 0.00000 0.00157 0.00157 1.54519 D17 -2.72354 -0.00001 0.00000 0.00152 0.00152 -2.72203 D18 2.96353 -0.00001 0.00000 0.00137 0.00137 2.96491 D19 -1.21262 0.00000 0.00000 0.00140 0.00140 -1.21122 D20 0.80340 0.00000 0.00000 0.00135 0.00135 0.80475 D21 0.00071 -0.00001 0.00000 -0.00060 -0.00060 0.00011 D22 2.97316 -0.00001 0.00000 -0.00052 -0.00052 2.97264 D23 -2.97205 0.00000 0.00000 -0.00052 -0.00052 -2.97257 D24 0.00039 0.00000 0.00000 -0.00044 -0.00044 -0.00005 D25 -1.25673 0.00002 0.00000 -0.00181 -0.00181 -1.25854 D26 2.43910 0.00001 0.00000 -0.00242 -0.00242 2.43668 D27 0.00158 -0.00001 0.00000 -0.00137 -0.00137 0.00021 D28 -2.64715 -0.00001 0.00000 -0.00085 -0.00085 -2.64800 D29 2.64902 -0.00001 0.00000 -0.00078 -0.00078 2.64825 D30 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00004 D31 -0.44447 -0.00001 0.00000 0.00047 0.00047 -0.44400 D32 2.68683 -0.00001 0.00000 0.00056 0.00056 2.68739 D33 -3.12575 0.00000 0.00000 0.00004 0.00004 -3.12571 D34 0.00555 0.00000 0.00000 0.00014 0.00014 0.00568 D35 -0.35477 0.00000 0.00000 0.00318 0.00318 -0.35159 D36 1.26021 -0.00001 0.00000 -0.00169 -0.00169 1.25851 D37 -2.43436 -0.00002 0.00000 -0.00225 -0.00225 -2.43661 D38 3.12539 0.00000 0.00000 0.00025 0.00025 3.12564 D39 -0.00605 0.00000 0.00000 0.00029 0.00029 -0.00576 D40 0.44332 0.00001 0.00000 0.00069 0.00069 0.44401 D41 -2.68812 0.00001 0.00000 0.00073 0.00073 -2.68739 D42 0.34816 0.00006 0.00000 0.00280 0.00280 0.35096 D43 -0.00934 0.00000 0.00000 0.00005 0.00005 -0.00929 D44 3.12410 0.00000 0.00000 0.00013 0.00013 3.12423 D45 0.00952 0.00000 0.00000 -0.00021 -0.00021 0.00931 D46 -3.12404 0.00000 0.00000 -0.00017 -0.00017 -3.12421 D47 -0.58740 -0.00005 0.00000 -0.00232 -0.00232 -0.58972 D48 -2.61503 -0.00003 0.00000 -0.00211 -0.00211 -2.61714 D49 1.60844 -0.00003 0.00000 -0.00211 -0.00211 1.60633 D50 0.00185 0.00001 0.00000 -0.00220 -0.00220 -0.00035 D51 -2.08906 0.00002 0.00000 -0.00229 -0.00229 -2.09135 D52 2.16287 0.00006 0.00000 -0.00212 -0.00212 2.16074 D53 2.09311 -0.00002 0.00000 -0.00254 -0.00254 2.09057 D54 0.00220 -0.00001 0.00000 -0.00264 -0.00264 -0.00044 D55 -2.02906 0.00004 0.00000 -0.00247 -0.00247 -2.03153 D56 -2.15890 -0.00005 0.00000 -0.00256 -0.00256 -2.16146 D57 2.03338 -0.00003 0.00000 -0.00265 -0.00265 2.03072 D58 0.00212 0.00001 0.00000 -0.00248 -0.00248 -0.00037 D59 0.59201 0.00003 0.00000 -0.00184 -0.00184 0.59017 D60 -1.60412 0.00002 0.00000 -0.00192 -0.00192 -1.60604 D61 2.61910 0.00003 0.00000 -0.00179 -0.00179 2.61731 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005266 0.001800 NO RMS Displacement 0.001420 0.001200 NO Predicted change in Energy=-1.719731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817540 6.347441 -1.614789 2 6 0 -4.368460 4.044579 -0.287417 3 6 0 -5.372105 5.005848 -0.383182 4 6 0 -5.088543 6.191257 -1.066361 5 1 0 -3.614751 7.181744 -2.306189 6 1 0 -4.606955 3.034507 0.084176 7 1 0 -6.403200 4.775076 -0.074985 8 1 0 -5.894067 6.903411 -1.301650 9 6 0 -3.979945 4.769640 -3.084311 10 1 0 -3.005246 5.070557 -3.476600 11 6 0 -4.265916 3.574692 -2.395778 12 1 0 -3.552802 2.781517 -2.157499 13 6 0 -5.232998 5.185602 -3.773336 14 6 0 -5.695668 3.251870 -2.659155 15 8 0 -6.446745 2.346912 -2.332467 16 8 0 -5.545615 6.113174 -4.502491 17 8 0 -6.246701 4.249855 -3.487129 18 6 0 -2.633595 5.758270 -0.927158 19 1 0 -2.253448 6.523686 -0.193851 20 1 0 -1.805514 5.586140 -1.665014 21 6 0 -2.942637 4.466129 -0.182667 22 1 0 -2.711439 4.606785 0.910451 23 1 0 -2.270371 3.644141 -0.546277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714517 0.000000 3 C 2.394451 1.393023 0.000000 4 C 1.393060 2.394473 1.397260 0.000000 5 H 1.102370 3.805958 3.394226 2.165710 0.000000 6 H 3.805941 1.102364 2.165655 3.394220 4.888546 7 H 3.395433 2.172308 1.100636 2.171801 4.306480 8 H 2.172354 3.395448 2.171813 1.100632 2.506361 9 C 2.162250 2.915352 3.047950 2.705939 2.560680 10 H 2.399291 3.616887 3.895567 3.377181 2.489673 11 C 2.915325 2.162521 2.705994 3.048028 3.666451 12 H 3.616688 2.399548 3.377234 3.895563 4.403174 13 C 2.830674 3.768421 3.397765 2.891354 2.959024 14 C 3.768372 2.831080 2.891572 3.397881 4.460797 15 O 4.840662 3.373955 3.467636 4.269277 5.603255 16 O 3.373418 4.840623 4.269073 3.467276 3.113490 17 O 3.715689 3.715924 3.312239 3.312173 4.113119 18 C 1.490532 2.521063 2.891623 2.496723 2.211486 19 H 2.120498 3.260061 3.473571 2.984886 2.597722 20 H 2.151825 3.292852 3.834110 3.391583 2.496076 21 C 2.521064 1.490519 2.496762 2.891695 3.512214 22 H 3.260396 2.120538 2.985278 3.474041 4.218194 23 H 3.292914 2.151589 3.391401 3.834108 4.173642 6 7 8 9 10 6 H 0.000000 7 H 2.506273 0.000000 8 H 4.306459 2.508732 0.000000 9 C 3.666488 3.863707 3.375607 0.000000 10 H 4.403419 4.817093 4.054017 1.092923 0.000000 11 C 2.560914 3.375645 3.863724 1.408459 2.234967 12 H 2.490050 4.054122 4.817054 2.234741 2.698064 13 C 4.460890 3.900731 3.081739 1.489269 2.250371 14 C 2.959461 3.081995 3.900761 2.329826 3.348763 15 O 3.114125 3.315735 4.704224 3.538359 4.535548 16 O 5.603283 4.704122 3.315310 2.503526 2.931379 17 O 4.113400 3.455875 3.455724 2.360216 3.343754 18 C 3.512240 3.987830 3.475955 2.728251 2.666595 19 H 4.217898 4.504687 3.824332 3.796343 3.667864 20 H 4.173556 4.932011 4.310858 2.721989 2.233165 21 C 2.211493 3.475995 3.987908 3.096395 3.349515 22 H 2.597647 3.824723 4.505219 4.194491 4.421270 23 H 2.495746 4.310615 4.931998 3.260523 3.340883 11 12 13 14 15 11 C 0.000000 12 H 1.092902 0.000000 13 C 2.329795 3.348673 0.000000 14 C 1.489219 2.250503 2.279207 0.000000 15 O 2.503491 2.931620 3.406970 1.220569 0.000000 16 O 3.538327 4.535442 1.220568 3.406973 4.439117 17 O 2.360169 3.343804 1.408946 1.408954 2.234827 18 C 3.096664 3.349588 3.896867 4.319508 5.305880 19 H 4.194648 4.421319 4.845709 5.350830 6.293080 20 H 3.260907 3.340879 4.043896 4.644398 5.699045 21 C 2.728294 2.666492 4.319294 3.896999 4.625094 22 H 3.796415 3.667671 5.350809 4.845979 5.438387 23 H 2.721705 2.232664 4.644047 4.043611 4.723915 16 17 18 19 20 16 O 0.000000 17 O 2.234824 0.000000 18 C 4.624806 4.677959 0.000000 19 H 5.437947 5.653499 1.126104 0.000000 20 H 4.724129 4.982961 1.122399 1.801099 0.000000 21 C 5.305576 4.677936 1.522959 2.169942 2.178262 22 H 6.292989 5.653688 2.169973 2.259147 2.900493 23 H 5.698683 4.982640 2.178657 2.901080 2.288892 21 22 23 21 C 0.000000 22 H 1.126119 0.000000 23 H 1.122416 1.800911 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 1.303395 1.357206 0.296755 2 6 0 1.303491 -1.357311 0.296981 3 6 0 0.845459 -0.698604 1.435763 4 6 0 0.845459 0.698656 1.435712 5 1 0 1.153368 2.444217 0.191322 6 1 0 1.153431 -2.444329 0.191714 7 1 0 0.347825 -1.254299 2.245061 8 1 0 0.347796 1.254433 2.244931 9 6 0 -0.277176 0.704133 -1.026354 10 1 0 0.142118 1.349010 -1.802760 11 6 0 -0.277362 -0.704326 -1.026277 12 1 0 0.142029 -1.349055 -1.802726 13 6 0 -1.466752 1.139654 -0.243313 14 6 0 -1.467016 -1.139553 -0.243287 15 8 0 -1.949676 -2.219446 0.057808 16 8 0 -1.949141 2.219671 0.057769 17 8 0 -2.154726 0.000140 0.218564 18 6 0 2.402167 0.761394 -0.515275 19 1 0 3.376420 1.129376 -0.086872 20 1 0 2.353575 1.144144 -1.569278 21 6 0 2.402054 -0.761565 -0.515356 22 1 0 3.376445 -1.129771 -0.087419 23 1 0 2.353027 -1.144748 -1.569198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579188 0.8581573 0.6509593 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 468.6296232653 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000053 0.000067 Ang= -0.03 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) = -0.515047064587E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013427 0.000014601 0.000011478 2 6 -0.000020799 -0.000002743 -0.000002731 3 6 -0.000018932 0.000031229 0.000014126 4 6 -0.000001802 -0.000009683 0.000003318 5 1 -0.000002370 0.000000422 0.000002120 6 1 0.000001387 -0.000002018 0.000001693 7 1 0.000001521 0.000000488 0.000003097 8 1 0.000003504 0.000002973 0.000003282 9 6 -0.000023964 0.000035772 -0.000045254 10 1 0.000020261 -0.000015590 0.000024217 11 6 0.000030637 -0.000012183 0.000000420 12 1 0.000010957 -0.000009346 0.000019177 13 6 0.000005701 -0.000000071 -0.000000777 14 6 -0.000002544 -0.000005747 0.000006666 15 8 -0.000000095 -0.000000307 0.000002171 16 8 0.000000074 0.000004547 -0.000001429 17 8 -0.000007723 -0.000002076 -0.000007038 18 6 -0.000017285 -0.000043088 -0.000015815 19 1 0.000017163 -0.000000398 -0.000004545 20 1 0.000017862 0.000016091 -0.000009064 21 6 -0.000036834 -0.000028432 0.000014973 22 1 0.000004374 0.000004842 -0.000000821 23 1 0.000032334 0.000020718 -0.000019265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045254 RMS 0.000015880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076753 RMS 0.000016319 Search for a saddle point. Step number 38 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 17 18 20 21 22 24 25 27 32 33 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 --- -0.27010 0.00119 0.00485 0.00897 0.00984 Eigenvalues --- 0.01254 0.01377 0.01752 0.01828 0.02012 Eigenvalues --- 0.02302 0.02460 0.02925 0.03079 0.03772 Eigenvalues --- 0.04165 0.04348 0.04677 0.04904 0.05576 Eigenvalues --- 0.06293 0.06745 0.07737 0.08538 0.09289 Eigenvalues --- 0.09626 0.09976 0.10711 0.11472 0.11619 Eigenvalues --- 0.12211 0.15019 0.15909 0.16534 0.16946 Eigenvalues --- 0.19508 0.21573 0.23946 0.26134 0.28568 Eigenvalues --- 0.30534 0.31597 0.33568 0.34748 0.35054 Eigenvalues --- 0.35578 0.36182 0.36446 0.38035 0.39985 Eigenvalues --- 0.40644 0.40928 0.41567 0.43003 0.45998 Eigenvalues --- 0.48242 0.49387 0.52182 0.59158 0.69060 Eigenvalues --- 0.97146 0.98865 1.21172 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R16 1 -0.26481 0.25319 -0.24140 0.23751 -0.22638 R4 A16 A20 D36 R13 1 0.21328 -0.20770 -0.19567 0.19530 -0.19342 RFO step: Lambda0=4.435321638D-09 Lambda=-6.82098874D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026516 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 -0.00002 -0.00002 2.63248 R2 2.08318 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00001 0.00000 0.00001 0.00001 2.81671 R4 2.63243 0.00002 0.00000 0.00001 0.00001 2.63244 R5 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R6 2.81667 0.00003 0.00000 0.00007 0.00007 2.81675 R7 2.64044 -0.00001 0.00000 -0.00001 -0.00001 2.64043 R8 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06532 -0.00001 0.00000 0.00002 0.00002 2.06534 R11 2.66160 0.00002 0.00000 0.00003 0.00003 2.66163 R12 2.81431 0.00000 0.00000 -0.00003 -0.00003 2.81428 R13 4.22007 0.00000 0.00000 -0.00044 -0.00044 4.21963 R14 2.06529 0.00001 0.00000 0.00002 0.00002 2.06531 R15 2.81422 0.00000 0.00000 0.00002 0.00002 2.81423 R16 4.21912 -0.00001 0.00000 -0.00060 -0.00060 4.21852 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66254 0.00001 0.00000 0.00003 0.00003 2.66257 R21 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R22 2.12103 0.00003 0.00000 0.00001 0.00001 2.12103 R23 2.87797 0.00000 0.00000 -0.00001 -0.00001 2.87796 R24 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R25 2.12106 0.00002 0.00000 0.00000 0.00000 2.12105 A1 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A2 2.09298 0.00000 0.00000 -0.00002 -0.00002 2.09296 A3 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A4 2.09392 0.00000 0.00000 0.00004 0.00004 2.09396 A5 2.09310 -0.00001 0.00000 -0.00002 -0.00002 2.09308 A6 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A7 2.06330 -0.00001 0.00000 -0.00002 -0.00002 2.06327 A8 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10008 0.00000 0.00000 0.00002 0.00002 2.10010 A10 2.06322 0.00001 0.00000 0.00002 0.00002 2.06324 A11 2.10720 -0.00001 0.00000 -0.00001 -0.00001 2.10718 A12 2.10010 0.00000 0.00000 0.00001 0.00001 2.10011 A13 2.20202 -0.00002 0.00000 -0.00012 -0.00012 2.20190 A14 2.10297 0.00002 0.00000 0.00012 0.00012 2.10308 A15 1.86743 0.00001 0.00000 0.00003 0.00003 1.86747 A16 1.82504 0.00001 0.00000 0.00040 0.00040 1.82544 A17 2.20165 0.00001 0.00000 0.00007 0.00007 2.20172 A18 1.86752 -0.00001 0.00000 -0.00003 -0.00003 1.86749 A19 2.10328 0.00000 0.00000 -0.00004 -0.00004 2.10324 A20 1.82526 0.00001 0.00000 -0.00006 -0.00006 1.82520 A21 2.35202 0.00000 0.00000 0.00000 0.00000 2.35202 A22 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90273 A23 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A24 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A25 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A28 1.87537 -0.00001 0.00000 0.00004 0.00004 1.87541 A29 1.92130 0.00003 0.00000 0.00007 0.00007 1.92136 A30 1.98199 0.00000 0.00000 -0.00005 -0.00005 1.98194 A31 1.85800 -0.00002 0.00000 -0.00011 -0.00011 1.85788 A32 1.90377 0.00001 0.00000 0.00002 0.00002 1.90379 A33 1.91873 0.00000 0.00000 0.00004 0.00004 1.91877 A34 1.74400 0.00008 0.00000 -0.00016 -0.00016 1.74384 A35 1.98200 0.00000 0.00000 0.00003 0.00003 1.98203 A36 1.87542 -0.00001 0.00000 0.00000 0.00000 1.87542 A37 1.92097 0.00005 0.00000 0.00010 0.00010 1.92108 A38 1.90380 0.00001 0.00000 -0.00003 -0.00003 1.90377 A39 1.91925 -0.00004 0.00000 -0.00012 -0.00012 1.91913 A40 1.85768 -0.00001 0.00000 0.00001 0.00001 1.85769 A41 1.74437 0.00007 0.00000 0.00010 0.00010 1.74447 D1 2.95355 0.00000 0.00000 -0.00004 -0.00004 2.95351 D2 -0.01826 0.00000 0.00000 -0.00014 -0.00014 -0.01841 D3 -0.58792 -0.00001 0.00000 -0.00005 -0.00005 -0.58797 D4 2.72346 -0.00001 0.00000 -0.00016 -0.00016 2.72330 D5 -1.54451 0.00000 0.00000 0.00028 0.00028 -1.54423 D6 2.72219 0.00002 0.00000 0.00036 0.00036 2.72255 D7 0.56248 0.00000 0.00000 0.00029 0.00029 0.56277 D8 1.21158 0.00000 0.00000 0.00026 0.00026 1.21185 D9 -0.80491 0.00001 0.00000 0.00034 0.00034 -0.80457 D10 -2.96462 -0.00001 0.00000 0.00028 0.00028 -2.96434 D11 -2.95355 0.00000 0.00000 0.00017 0.00017 -2.95338 D12 0.01842 0.00000 0.00000 0.00014 0.00014 0.01857 D13 0.58757 0.00001 0.00000 0.00007 0.00007 0.58764 D14 -2.72364 0.00001 0.00000 0.00005 0.00005 -2.72359 D15 -0.56188 -0.00001 0.00000 0.00018 0.00018 -0.56170 D16 1.54519 -0.00001 0.00000 0.00016 0.00016 1.54535 D17 -2.72203 0.00000 0.00000 0.00023 0.00023 -2.72180 D18 2.96491 0.00000 0.00000 0.00008 0.00008 2.96498 D19 -1.21122 0.00000 0.00000 0.00006 0.00006 -1.21116 D20 0.80475 0.00001 0.00000 0.00013 0.00013 0.80488 D21 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D22 2.97264 0.00000 0.00000 -0.00005 -0.00005 2.97259 D23 -2.97257 0.00000 0.00000 -0.00012 -0.00012 -2.97270 D24 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D25 -1.25854 0.00002 0.00000 -0.00018 -0.00018 -1.25872 D26 2.43668 0.00002 0.00000 -0.00025 -0.00025 2.43643 D27 0.00021 -0.00001 0.00000 -0.00020 -0.00020 0.00001 D28 -2.64800 -0.00001 0.00000 -0.00018 -0.00018 -2.64818 D29 2.64825 0.00000 0.00000 -0.00010 -0.00010 2.64815 D30 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D31 -0.44400 0.00000 0.00000 -0.00004 -0.00004 -0.44404 D32 2.68739 -0.00001 0.00000 0.00001 0.00001 2.68740 D33 -3.12571 0.00000 0.00000 -0.00005 -0.00005 -3.12576 D34 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D35 -0.35159 -0.00001 0.00000 0.00051 0.00051 -0.35108 D36 1.25851 -0.00001 0.00000 -0.00052 -0.00052 1.25800 D37 -2.43661 0.00000 0.00000 -0.00052 -0.00052 -2.43714 D38 3.12564 0.00000 0.00000 0.00017 0.00017 3.12582 D39 -0.00576 0.00000 0.00000 0.00015 0.00015 -0.00561 D40 0.44401 0.00000 0.00000 0.00015 0.00015 0.44416 D41 -2.68739 0.00000 0.00000 0.00012 0.00012 -2.68726 D42 0.35096 0.00004 0.00000 0.00068 0.00068 0.35164 D43 -0.00929 0.00000 0.00000 0.00009 0.00009 -0.00919 D44 3.12423 0.00000 0.00000 0.00013 0.00013 3.12436 D45 0.00931 0.00000 0.00000 -0.00015 -0.00015 0.00917 D46 -3.12421 0.00000 0.00000 -0.00017 -0.00017 -3.12438 D47 -0.58972 -0.00003 0.00000 -0.00036 -0.00036 -0.59008 D48 -2.61714 -0.00002 0.00000 -0.00038 -0.00038 -2.61752 D49 1.60633 -0.00001 0.00000 -0.00035 -0.00035 1.60598 D50 -0.00035 0.00000 0.00000 -0.00033 -0.00033 -0.00068 D51 -2.09135 0.00001 0.00000 -0.00033 -0.00033 -2.09169 D52 2.16074 0.00004 0.00000 -0.00026 -0.00026 2.16048 D53 2.09057 -0.00001 0.00000 -0.00031 -0.00031 2.09026 D54 -0.00044 0.00000 0.00000 -0.00031 -0.00031 -0.00075 D55 -2.03153 0.00003 0.00000 -0.00024 -0.00024 -2.03177 D56 -2.16146 -0.00003 0.00000 -0.00041 -0.00041 -2.16187 D57 2.03072 -0.00002 0.00000 -0.00041 -0.00041 2.03031 D58 -0.00037 0.00001 0.00000 -0.00034 -0.00034 -0.00071 D59 0.59017 0.00002 0.00000 -0.00042 -0.00042 0.58975 D60 -1.60604 0.00001 0.00000 -0.00045 -0.00045 -1.60648 D61 2.61731 0.00003 0.00000 -0.00036 -0.00036 2.61695 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-3.188791D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,21) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R12 R(9,13) 1.4893 -DE/DX = 0.0 ! ! R13 R(10,20) 2.2332 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4892 -DE/DX = 0.0 ! ! R16 R(12,23) 2.2327 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2206 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4089 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2206 -DE/DX = 0.0 ! ! R20 R(14,17) 1.409 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9741 -DE/DX = 0.0 ! ! A2 A(4,1,18) 119.9192 -DE/DX = 0.0 ! ! A3 A(5,1,18) 116.2559 -DE/DX = 0.0 ! ! A4 A(3,2,6) 119.9725 -DE/DX = 0.0 ! ! A5 A(3,2,21) 119.9256 -DE/DX = 0.0 ! ! A6 A(6,2,21) 116.2578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2183 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7319 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.3256 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.214 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7334 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.327 -DE/DX = 0.0 ! ! A13 A(10,9,11) 126.1667 -DE/DX = 0.0 ! ! A14 A(10,9,13) 120.4912 -DE/DX = 0.0 ! ! A15 A(11,9,13) 106.996 -DE/DX = 0.0 ! ! A16 A(9,10,20) 104.567 -DE/DX = 0.0 ! ! A17 A(9,11,12) 126.1452 -DE/DX = 0.0 ! ! A18 A(9,11,14) 107.0008 -DE/DX = 0.0 ! ! A19 A(12,11,14) 120.5091 -DE/DX = 0.0 ! ! A20 A(11,12,23) 104.5796 -DE/DX = 0.0 ! ! A21 A(9,13,16) 134.7607 -DE/DX = 0.0 ! ! A22 A(9,13,17) 109.0186 -DE/DX = 0.0 ! ! A23 A(16,13,17) 116.2184 -DE/DX = 0.0 ! ! A24 A(11,14,15) 134.7619 -DE/DX = 0.0 ! ! A25 A(11,14,17) 109.0178 -DE/DX = 0.0 ! ! A26 A(15,14,17) 116.2181 -DE/DX = 0.0 ! ! A27 A(13,17,14) 107.9638 -DE/DX = 0.0 ! ! A28 A(1,18,19) 107.4508 -DE/DX = 0.0 ! ! A29 A(1,18,20) 110.0821 -DE/DX = 0.0 ! ! A30 A(1,18,21) 113.5598 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.4553 -DE/DX = 0.0 ! ! A32 A(19,18,21) 109.0782 -DE/DX = 0.0 ! ! A33 A(20,18,21) 109.9352 -DE/DX = 0.0 ! ! A34 A(10,20,18) 99.9237 -DE/DX = 0.0001 ! ! A35 A(2,21,18) 113.5604 -DE/DX = 0.0 ! ! A36 A(2,21,22) 107.4538 -DE/DX = 0.0 ! ! A37 A(2,21,23) 110.0635 -DE/DX = 0.0001 ! ! A38 A(18,21,22) 109.0798 -DE/DX = 0.0 ! ! A39 A(18,21,23) 109.9649 -DE/DX = 0.0 ! ! A40 A(22,21,23) 106.4372 -DE/DX = 0.0 ! ! A41 A(12,23,21) 99.945 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) 169.2258 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.0464 -DE/DX = 0.0 ! ! D3 D(18,1,4,3) -33.6851 -DE/DX = 0.0 ! ! D4 D(18,1,4,8) 156.0427 -DE/DX = 0.0 ! ! D5 D(4,1,18,19) -88.4936 -DE/DX = 0.0 ! ! D6 D(4,1,18,20) 155.9701 -DE/DX = 0.0 ! ! D7 D(4,1,18,21) 32.2276 -DE/DX = 0.0 ! ! D8 D(5,1,18,19) 69.4186 -DE/DX = 0.0 ! ! D9 D(5,1,18,20) -46.1177 -DE/DX = 0.0 ! ! D10 D(5,1,18,21) -169.8602 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -169.2258 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 1.0556 -DE/DX = 0.0 ! ! D13 D(21,2,3,4) 33.6655 -DE/DX = 0.0 ! ! D14 D(21,2,3,7) -156.0531 -DE/DX = 0.0 ! ! D15 D(3,2,21,18) -32.1931 -DE/DX = 0.0 ! ! D16 D(3,2,21,22) 88.5326 -DE/DX = 0.0 ! ! D17 D(3,2,21,23) -155.9607 -DE/DX = 0.0 ! ! D18 D(6,2,21,18) 169.8766 -DE/DX = 0.0 ! ! D19 D(6,2,21,22) -69.3977 -DE/DX = 0.0 ! ! D20 D(6,2,21,23) 46.109 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 0.0064 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 170.3196 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -170.316 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -0.0028 -DE/DX = 0.0 ! ! D25 D(11,9,10,20) -72.1088 -DE/DX = 0.0 ! ! D26 D(13,9,10,20) 139.6116 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 0.0118 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) -151.7192 -DE/DX = 0.0 ! ! D29 D(13,9,11,12) 151.7335 -DE/DX = 0.0 ! ! D30 D(13,9,11,14) 0.0025 -DE/DX = 0.0 ! ! D31 D(10,9,13,16) -25.4393 -DE/DX = 0.0 ! ! D32 D(10,9,13,17) 153.9762 -DE/DX = 0.0 ! ! D33 D(11,9,13,16) -179.0899 -DE/DX = 0.0 ! ! D34 D(11,9,13,17) 0.3256 -DE/DX = 0.0 ! ! D35 D(9,10,20,18) -20.1444 -DE/DX = 0.0 ! ! D36 D(9,11,12,23) 72.1075 -DE/DX = 0.0 ! ! D37 D(14,11,12,23) -139.6077 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 179.0863 -DE/DX = 0.0 ! ! D39 D(9,11,14,17) -0.3298 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 25.4401 -DE/DX = 0.0 ! ! D41 D(12,11,14,17) -153.976 -DE/DX = 0.0 ! ! D42 D(11,12,23,21) 20.1087 -DE/DX = 0.0 ! ! D43 D(9,13,17,14) -0.5321 -DE/DX = 0.0 ! ! D44 D(16,13,17,14) 179.0052 -DE/DX = 0.0 ! ! D45 D(11,14,17,13) 0.5337 -DE/DX = 0.0 ! ! D46 D(15,14,17,13) -179.0041 -DE/DX = 0.0 ! ! D47 D(1,18,20,10) -33.7885 -DE/DX = 0.0 ! ! D48 D(19,18,20,10) -149.9511 -DE/DX = 0.0 ! ! D49 D(21,18,20,10) 92.036 -DE/DX = 0.0 ! ! D50 D(1,18,21,2) -0.0199 -DE/DX = 0.0 ! ! D51 D(1,18,21,22) -119.8258 -DE/DX = 0.0 ! ! D52 D(1,18,21,23) 123.8014 -DE/DX = 0.0 ! ! D53 D(19,18,21,2) 119.7807 -DE/DX = 0.0 ! ! D54 D(19,18,21,22) -0.0252 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -116.398 -DE/DX = 0.0 ! ! D56 D(20,18,21,2) -123.8423 -DE/DX = 0.0 ! ! D57 D(20,18,21,22) 116.3518 -DE/DX = 0.0 ! ! D58 D(20,18,21,23) -0.0211 -DE/DX = 0.0 ! ! D59 D(2,21,23,12) 33.8141 -DE/DX = 0.0 ! ! D60 D(18,21,23,12) -92.0191 -DE/DX = 0.0 ! ! D61 D(22,21,23,12) 149.9608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817540 6.347441 -1.614789 2 6 0 -4.368460 4.044579 -0.287417 3 6 0 -5.372105 5.005848 -0.383182 4 6 0 -5.088543 6.191257 -1.066361 5 1 0 -3.614751 7.181744 -2.306189 6 1 0 -4.606955 3.034507 0.084176 7 1 0 -6.403200 4.775076 -0.074985 8 1 0 -5.894067 6.903411 -1.301650 9 6 0 -3.979945 4.769640 -3.084311 10 1 0 -3.005246 5.070557 -3.476600 11 6 0 -4.265916 3.574692 -2.395778 12 1 0 -3.552802 2.781517 -2.157499 13 6 0 -5.232998 5.185602 -3.773336 14 6 0 -5.695668 3.251870 -2.659155 15 8 0 -6.446745 2.346912 -2.332467 16 8 0 -5.545615 6.113174 -4.502491 17 8 0 -6.246701 4.249855 -3.487129 18 6 0 -2.633595 5.758270 -0.927158 19 1 0 -2.253448 6.523686 -0.193851 20 1 0 -1.805514 5.586140 -1.665014 21 6 0 -2.942637 4.466129 -0.182667 22 1 0 -2.711439 4.606785 0.910451 23 1 0 -2.270371 3.644141 -0.546277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714517 0.000000 3 C 2.394451 1.393023 0.000000 4 C 1.393060 2.394473 1.397260 0.000000 5 H 1.102370 3.805958 3.394226 2.165710 0.000000 6 H 3.805941 1.102364 2.165655 3.394220 4.888546 7 H 3.395433 2.172308 1.100636 2.171801 4.306480 8 H 2.172354 3.395448 2.171813 1.100632 2.506361 9 C 2.162250 2.915352 3.047950 2.705939 2.560680 10 H 2.399291 3.616887 3.895567 3.377181 2.489673 11 C 2.915325 2.162521 2.705994 3.048028 3.666451 12 H 3.616688 2.399548 3.377234 3.895563 4.403174 13 C 2.830674 3.768421 3.397765 2.891354 2.959024 14 C 3.768372 2.831080 2.891572 3.397881 4.460797 15 O 4.840662 3.373955 3.467636 4.269277 5.603255 16 O 3.373418 4.840623 4.269073 3.467276 3.113490 17 O 3.715689 3.715924 3.312239 3.312173 4.113119 18 C 1.490532 2.521063 2.891623 2.496723 2.211486 19 H 2.120498 3.260061 3.473571 2.984886 2.597722 20 H 2.151825 3.292852 3.834110 3.391583 2.496076 21 C 2.521064 1.490519 2.496762 2.891695 3.512214 22 H 3.260396 2.120538 2.985278 3.474041 4.218194 23 H 3.292914 2.151589 3.391401 3.834108 4.173642 6 7 8 9 10 6 H 0.000000 7 H 2.506273 0.000000 8 H 4.306459 2.508732 0.000000 9 C 3.666488 3.863707 3.375607 0.000000 10 H 4.403419 4.817093 4.054017 1.092923 0.000000 11 C 2.560914 3.375645 3.863724 1.408459 2.234967 12 H 2.490050 4.054122 4.817054 2.234741 2.698064 13 C 4.460890 3.900731 3.081739 1.489269 2.250371 14 C 2.959461 3.081995 3.900761 2.329826 3.348763 15 O 3.114125 3.315735 4.704224 3.538359 4.535548 16 O 5.603283 4.704122 3.315310 2.503526 2.931379 17 O 4.113400 3.455875 3.455724 2.360216 3.343754 18 C 3.512240 3.987830 3.475955 2.728251 2.666595 19 H 4.217898 4.504687 3.824332 3.796343 3.667864 20 H 4.173556 4.932011 4.310858 2.721989 2.233165 21 C 2.211493 3.475995 3.987908 3.096395 3.349515 22 H 2.597647 3.824723 4.505219 4.194491 4.421270 23 H 2.495746 4.310615 4.931998 3.260523 3.340883 11 12 13 14 15 11 C 0.000000 12 H 1.092902 0.000000 13 C 2.329795 3.348673 0.000000 14 C 1.489219 2.250503 2.279207 0.000000 15 O 2.503491 2.931620 3.406970 1.220569 0.000000 16 O 3.538327 4.535442 1.220568 3.406973 4.439117 17 O 2.360169 3.343804 1.408946 1.408954 2.234827 18 C 3.096664 3.349588 3.896867 4.319508 5.305880 19 H 4.194648 4.421319 4.845709 5.350830 6.293080 20 H 3.260907 3.340879 4.043896 4.644398 5.699045 21 C 2.728294 2.666492 4.319294 3.896999 4.625094 22 H 3.796415 3.667671 5.350809 4.845979 5.438387 23 H 2.721705 2.232664 4.644047 4.043611 4.723915 16 17 18 19 20 16 O 0.000000 17 O 2.234824 0.000000 18 C 4.624806 4.677959 0.000000 19 H 5.437947 5.653499 1.126104 0.000000 20 H 4.724129 4.982961 1.122399 1.801099 0.000000 21 C 5.305576 4.677936 1.522959 2.169942 2.178262 22 H 6.292989 5.653688 2.169973 2.259147 2.900493 23 H 5.698683 4.982640 2.178657 2.901080 2.288892 21 22 23 21 C 0.000000 22 H 1.126119 0.000000 23 H 1.122416 1.800911 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 1.303395 1.357206 0.296755 2 6 0 1.303491 -1.357311 0.296981 3 6 0 0.845459 -0.698604 1.435763 4 6 0 0.845459 0.698656 1.435712 5 1 0 1.153368 2.444217 0.191322 6 1 0 1.153431 -2.444329 0.191714 7 1 0 0.347825 -1.254299 2.245061 8 1 0 0.347796 1.254433 2.244931 9 6 0 -0.277176 0.704133 -1.026354 10 1 0 0.142118 1.349010 -1.802760 11 6 0 -0.277362 -0.704326 -1.026277 12 1 0 0.142029 -1.349055 -1.802726 13 6 0 -1.466752 1.139654 -0.243313 14 6 0 -1.467016 -1.139553 -0.243287 15 8 0 -1.949676 -2.219446 0.057808 16 8 0 -1.949141 2.219671 0.057769 17 8 0 -2.154726 0.000140 0.218564 18 6 0 2.402167 0.761394 -0.515275 19 1 0 3.376420 1.129376 -0.086872 20 1 0 2.353575 1.144144 -1.569278 21 6 0 2.402054 -0.761565 -0.515356 22 1 0 3.376445 -1.129771 -0.087419 23 1 0 2.353027 -1.144748 -1.569198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579188 0.8581573 0.6509593 ********************************************************************** 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 -- -1.55278 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62921 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55235 -0.54617 -0.54054 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47294 -0.45831 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150417 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847272 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826739 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678920 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678871 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265274 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265281 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258659 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140013 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900597 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909882 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140055 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900611 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909890 Mulliken charges: 1 1 C -0.083421 2 C -0.083365 3 C -0.150417 4 C -0.150372 5 H 0.138726 6 H 0.138723 7 H 0.152721 8 H 0.152728 9 C -0.206853 10 H 0.173272 11 C -0.206950 12 H 0.173261 13 C 0.321080 14 C 0.321129 15 O -0.265274 16 O -0.265281 17 O -0.258659 18 C -0.140013 19 H 0.099403 20 H 0.090118 21 C -0.140055 22 H 0.099389 23 H 0.090110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055305 2 C 0.055358 3 C 0.002304 4 C 0.002357 9 C -0.033581 11 C -0.033689 13 C 0.321080 14 C 0.321129 15 O -0.265274 16 O -0.265281 17 O -0.258659 18 C 0.049508 21 C 0.049444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0004 Z= -1.9279 Tot= 6.1663 N-N= 4.686296232653D+02 E-N=-8.394623440153D+02 KE=-4.711726029226D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RAM1|ZDO|C10H10O3|LH2313|30-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||maleic_ts_e ndo_lh2313||0,1|C,-3.817540492,6.3474408282,-1.6147890144|C,-4.3684596 664,4.0445792306,-0.2874165869|C,-5.3721048293,5.0058481981,-0.3831823 805|C,-5.0885434226,6.1912573553,-1.0663610923|H,-3.6147514698,7.18174 36611,-2.3061891714|H,-4.6069552486,3.0345074845,0.0841760478|H,-6.403 2001347,4.7750757446,-0.0749854861|H,-5.8940665677,6.9034114242,-1.301 6499262|C,-3.9799447874,4.7696404403,-3.0843108227|H,-3.0052455459,5.0 705567131,-3.4766001368|C,-4.2659162699,3.5746924058,-2.3957781458|H,- 3.5528024787,2.7815168182,-2.1574987597|C,-5.2329978588,5.1856019274,- 3.7733364213|C,-5.6956680907,3.2518699146,-2.659155457|O,-6.4467447637 ,2.3469124418,-2.332467229|O,-5.5456154127,6.1131737323,-4.5024912555| O,-6.2467006741,4.2498551909,-3.487129197|C,-2.6335953362,5.7582702494 ,-0.927157666|H,-2.2534481896,6.5236857241,-0.1938511361|H,-1.80551412 95,5.5861402536,-1.6650142889|C,-2.9426366883,4.466128644,-0.182667153 7|H,-2.7114389448,4.6067851736,0.9104510808|H,-2.2703710686,3.64414100 44,-0.5462765813||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RMS D=9.212e-009|RMSF=1.588e-005|Dipole=2.0362191,0.2581533,1.293343|PG=C0 1 [X(C10H10O3)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 17:45:02 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" --------------------- maleic_ts_endo_lh2313 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.817540492,6.3474408282,-1.6147890144 C,0,-4.3684596664,4.0445792306,-0.2874165869 C,0,-5.3721048293,5.0058481981,-0.3831823805 C,0,-5.0885434226,6.1912573553,-1.0663610923 H,0,-3.6147514698,7.1817436611,-2.3061891714 H,0,-4.6069552486,3.0345074845,0.0841760478 H,0,-6.4032001347,4.7750757446,-0.0749854861 H,0,-5.8940665677,6.9034114242,-1.3016499262 C,0,-3.9799447874,4.7696404403,-3.0843108227 H,0,-3.0052455459,5.0705567131,-3.4766001368 C,0,-4.2659162699,3.5746924058,-2.3957781458 H,0,-3.5528024787,2.7815168182,-2.1574987597 C,0,-5.2329978588,5.1856019274,-3.7733364213 C,0,-5.6956680907,3.2518699146,-2.659155457 O,0,-6.4467447637,2.3469124418,-2.332467229 O,0,-5.5456154127,6.1131737323,-4.5024912555 O,0,-6.2467006741,4.2498551909,-3.487129197 C,0,-2.6335953362,5.7582702494,-0.927157666 H,0,-2.2534481896,6.5236857241,-0.1938511361 H,0,-1.8055141295,5.5861402536,-1.6650142889 C,0,-2.9426366883,4.466128644,-0.1826671537 H,0,-2.7114389448,4.6067851736,0.9104510808 H,0,-2.2703710686,3.6441410044,-0.5462765813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.4893 calculate D2E/DX2 analytically ! ! R13 R(10,20) 2.2332 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.4892 calculate D2E/DX2 analytically ! ! R16 R(12,23) 2.2327 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2206 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4089 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.409 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.9741 calculate D2E/DX2 analytically ! ! A2 A(4,1,18) 119.9192 calculate D2E/DX2 analytically ! ! A3 A(5,1,18) 116.2559 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 119.9725 calculate D2E/DX2 analytically ! ! A5 A(3,2,21) 119.9256 calculate D2E/DX2 analytically ! ! A6 A(6,2,21) 116.2578 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2183 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.7319 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.3256 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.214 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.7334 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.327 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 126.1667 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 120.4912 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 106.996 calculate D2E/DX2 analytically ! ! A16 A(9,10,20) 104.567 calculate D2E/DX2 analytically ! ! A17 A(9,11,12) 126.1452 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 107.0008 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 120.5091 calculate D2E/DX2 analytically ! ! A20 A(11,12,23) 104.5796 calculate D2E/DX2 analytically ! ! A21 A(9,13,16) 134.7607 calculate D2E/DX2 analytically ! ! A22 A(9,13,17) 109.0186 calculate D2E/DX2 analytically ! ! A23 A(16,13,17) 116.2184 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 134.7619 calculate D2E/DX2 analytically ! ! A25 A(11,14,17) 109.0178 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 116.2181 calculate D2E/DX2 analytically ! ! A27 A(13,17,14) 107.9638 calculate D2E/DX2 analytically ! ! A28 A(1,18,19) 107.4508 calculate D2E/DX2 analytically ! ! A29 A(1,18,20) 110.0821 calculate D2E/DX2 analytically ! ! A30 A(1,18,21) 113.5598 calculate D2E/DX2 analytically ! ! A31 A(19,18,20) 106.4553 calculate D2E/DX2 analytically ! ! A32 A(19,18,21) 109.0782 calculate D2E/DX2 analytically ! ! A33 A(20,18,21) 109.9352 calculate D2E/DX2 analytically ! ! A34 A(10,20,18) 99.9237 calculate D2E/DX2 analytically ! ! A35 A(2,21,18) 113.5604 calculate D2E/DX2 analytically ! ! A36 A(2,21,22) 107.4538 calculate D2E/DX2 analytically ! ! A37 A(2,21,23) 110.0635 calculate D2E/DX2 analytically ! ! A38 A(18,21,22) 109.0798 calculate D2E/DX2 analytically ! ! A39 A(18,21,23) 109.9649 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 106.4372 calculate D2E/DX2 analytically ! ! A41 A(12,23,21) 99.945 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 169.2258 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -1.0464 calculate D2E/DX2 analytically ! ! D3 D(18,1,4,3) -33.6851 calculate D2E/DX2 analytically ! ! D4 D(18,1,4,8) 156.0427 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,19) -88.4936 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,20) 155.9701 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,21) 32.2276 calculate D2E/DX2 analytically ! ! D8 D(5,1,18,19) 69.4186 calculate D2E/DX2 analytically ! ! D9 D(5,1,18,20) -46.1177 calculate D2E/DX2 analytically ! ! D10 D(5,1,18,21) -169.8602 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -169.2258 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 1.0556 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,4) 33.6655 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,7) -156.0531 calculate D2E/DX2 analytically ! ! D15 D(3,2,21,18) -32.1931 calculate D2E/DX2 analytically ! ! D16 D(3,2,21,22) 88.5326 calculate D2E/DX2 analytically ! ! D17 D(3,2,21,23) -155.9607 calculate D2E/DX2 analytically ! ! D18 D(6,2,21,18) 169.8766 calculate D2E/DX2 analytically ! ! D19 D(6,2,21,22) -69.3977 calculate D2E/DX2 analytically ! ! D20 D(6,2,21,23) 46.109 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 0.0064 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 170.3196 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -170.316 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -0.0028 calculate D2E/DX2 analytically ! ! D25 D(11,9,10,20) -72.1088 calculate D2E/DX2 analytically ! ! D26 D(13,9,10,20) 139.6116 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 0.0118 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) -151.7192 calculate D2E/DX2 analytically ! ! D29 D(13,9,11,12) 151.7335 calculate D2E/DX2 analytically ! ! D30 D(13,9,11,14) 0.0025 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,16) -25.4393 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,17) 153.9762 calculate D2E/DX2 analytically ! ! D33 D(11,9,13,16) -179.0899 calculate D2E/DX2 analytically ! ! D34 D(11,9,13,17) 0.3256 calculate D2E/DX2 analytically ! ! D35 D(9,10,20,18) -20.1444 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,23) 72.1075 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,23) -139.6077 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 179.0863 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,17) -0.3298 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 25.4401 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,17) -153.976 calculate D2E/DX2 analytically ! ! D42 D(11,12,23,21) 20.1087 calculate D2E/DX2 analytically ! ! D43 D(9,13,17,14) -0.5321 calculate D2E/DX2 analytically ! ! D44 D(16,13,17,14) 179.0052 calculate D2E/DX2 analytically ! ! D45 D(11,14,17,13) 0.5337 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,13) -179.0041 calculate D2E/DX2 analytically ! ! D47 D(1,18,20,10) -33.7885 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,10) -149.9511 calculate D2E/DX2 analytically ! ! D49 D(21,18,20,10) 92.036 calculate D2E/DX2 analytically ! ! D50 D(1,18,21,2) -0.0199 calculate D2E/DX2 analytically ! ! D51 D(1,18,21,22) -119.8258 calculate D2E/DX2 analytically ! ! D52 D(1,18,21,23) 123.8014 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,2) 119.7807 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,22) -0.0252 calculate D2E/DX2 analytically ! ! D55 D(19,18,21,23) -116.398 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,2) -123.8423 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,22) 116.3518 calculate D2E/DX2 analytically ! ! D58 D(20,18,21,23) -0.0211 calculate D2E/DX2 analytically ! ! D59 D(2,21,23,12) 33.8141 calculate D2E/DX2 analytically ! ! D60 D(18,21,23,12) -92.0191 calculate D2E/DX2 analytically ! ! D61 D(22,21,23,12) 149.9608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817540 6.347441 -1.614789 2 6 0 -4.368460 4.044579 -0.287417 3 6 0 -5.372105 5.005848 -0.383182 4 6 0 -5.088543 6.191257 -1.066361 5 1 0 -3.614751 7.181744 -2.306189 6 1 0 -4.606955 3.034507 0.084176 7 1 0 -6.403200 4.775076 -0.074985 8 1 0 -5.894067 6.903411 -1.301650 9 6 0 -3.979945 4.769640 -3.084311 10 1 0 -3.005246 5.070557 -3.476600 11 6 0 -4.265916 3.574692 -2.395778 12 1 0 -3.552802 2.781517 -2.157499 13 6 0 -5.232998 5.185602 -3.773336 14 6 0 -5.695668 3.251870 -2.659155 15 8 0 -6.446745 2.346912 -2.332467 16 8 0 -5.545615 6.113174 -4.502491 17 8 0 -6.246701 4.249855 -3.487129 18 6 0 -2.633595 5.758270 -0.927158 19 1 0 -2.253448 6.523686 -0.193851 20 1 0 -1.805514 5.586140 -1.665014 21 6 0 -2.942637 4.466129 -0.182667 22 1 0 -2.711439 4.606785 0.910451 23 1 0 -2.270371 3.644141 -0.546277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714517 0.000000 3 C 2.394451 1.393023 0.000000 4 C 1.393060 2.394473 1.397260 0.000000 5 H 1.102370 3.805958 3.394226 2.165710 0.000000 6 H 3.805941 1.102364 2.165655 3.394220 4.888546 7 H 3.395433 2.172308 1.100636 2.171801 4.306480 8 H 2.172354 3.395448 2.171813 1.100632 2.506361 9 C 2.162250 2.915352 3.047950 2.705939 2.560680 10 H 2.399291 3.616887 3.895567 3.377181 2.489673 11 C 2.915325 2.162521 2.705994 3.048028 3.666451 12 H 3.616688 2.399548 3.377234 3.895563 4.403174 13 C 2.830674 3.768421 3.397765 2.891354 2.959024 14 C 3.768372 2.831080 2.891572 3.397881 4.460797 15 O 4.840662 3.373955 3.467636 4.269277 5.603255 16 O 3.373418 4.840623 4.269073 3.467276 3.113490 17 O 3.715689 3.715924 3.312239 3.312173 4.113119 18 C 1.490532 2.521063 2.891623 2.496723 2.211486 19 H 2.120498 3.260061 3.473571 2.984886 2.597722 20 H 2.151825 3.292852 3.834110 3.391583 2.496076 21 C 2.521064 1.490519 2.496762 2.891695 3.512214 22 H 3.260396 2.120538 2.985278 3.474041 4.218194 23 H 3.292914 2.151589 3.391401 3.834108 4.173642 6 7 8 9 10 6 H 0.000000 7 H 2.506273 0.000000 8 H 4.306459 2.508732 0.000000 9 C 3.666488 3.863707 3.375607 0.000000 10 H 4.403419 4.817093 4.054017 1.092923 0.000000 11 C 2.560914 3.375645 3.863724 1.408459 2.234967 12 H 2.490050 4.054122 4.817054 2.234741 2.698064 13 C 4.460890 3.900731 3.081739 1.489269 2.250371 14 C 2.959461 3.081995 3.900761 2.329826 3.348763 15 O 3.114125 3.315735 4.704224 3.538359 4.535548 16 O 5.603283 4.704122 3.315310 2.503526 2.931379 17 O 4.113400 3.455875 3.455724 2.360216 3.343754 18 C 3.512240 3.987830 3.475955 2.728251 2.666595 19 H 4.217898 4.504687 3.824332 3.796343 3.667864 20 H 4.173556 4.932011 4.310858 2.721989 2.233165 21 C 2.211493 3.475995 3.987908 3.096395 3.349515 22 H 2.597647 3.824723 4.505219 4.194491 4.421270 23 H 2.495746 4.310615 4.931998 3.260523 3.340883 11 12 13 14 15 11 C 0.000000 12 H 1.092902 0.000000 13 C 2.329795 3.348673 0.000000 14 C 1.489219 2.250503 2.279207 0.000000 15 O 2.503491 2.931620 3.406970 1.220569 0.000000 16 O 3.538327 4.535442 1.220568 3.406973 4.439117 17 O 2.360169 3.343804 1.408946 1.408954 2.234827 18 C 3.096664 3.349588 3.896867 4.319508 5.305880 19 H 4.194648 4.421319 4.845709 5.350830 6.293080 20 H 3.260907 3.340879 4.043896 4.644398 5.699045 21 C 2.728294 2.666492 4.319294 3.896999 4.625094 22 H 3.796415 3.667671 5.350809 4.845979 5.438387 23 H 2.721705 2.232664 4.644047 4.043611 4.723915 16 17 18 19 20 16 O 0.000000 17 O 2.234824 0.000000 18 C 4.624806 4.677959 0.000000 19 H 5.437947 5.653499 1.126104 0.000000 20 H 4.724129 4.982961 1.122399 1.801099 0.000000 21 C 5.305576 4.677936 1.522959 2.169942 2.178262 22 H 6.292989 5.653688 2.169973 2.259147 2.900493 23 H 5.698683 4.982640 2.178657 2.901080 2.288892 21 22 23 21 C 0.000000 22 H 1.126119 0.000000 23 H 1.122416 1.800911 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 1.303395 1.357206 0.296755 2 6 0 1.303491 -1.357311 0.296981 3 6 0 0.845459 -0.698604 1.435763 4 6 0 0.845459 0.698656 1.435712 5 1 0 1.153368 2.444217 0.191322 6 1 0 1.153431 -2.444329 0.191714 7 1 0 0.347825 -1.254299 2.245061 8 1 0 0.347796 1.254433 2.244931 9 6 0 -0.277176 0.704133 -1.026354 10 1 0 0.142118 1.349010 -1.802760 11 6 0 -0.277362 -0.704326 -1.026277 12 1 0 0.142029 -1.349055 -1.802726 13 6 0 -1.466752 1.139654 -0.243313 14 6 0 -1.467016 -1.139553 -0.243287 15 8 0 -1.949676 -2.219446 0.057808 16 8 0 -1.949141 2.219671 0.057769 17 8 0 -2.154726 0.000140 0.218564 18 6 0 2.402167 0.761394 -0.515275 19 1 0 3.376420 1.129376 -0.086872 20 1 0 2.353575 1.144144 -1.569278 21 6 0 2.402054 -0.761565 -0.515356 22 1 0 3.376445 -1.129771 -0.087419 23 1 0 2.353027 -1.144748 -1.569198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579188 0.8581573 0.6509593 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 468.6296232653 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_ts_endo_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.515047064538E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9989 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.25D-05 Max=6.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.55278 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62921 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55235 -0.54617 -0.54054 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47294 -0.45831 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150417 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150371 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847272 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826739 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678920 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678871 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265274 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265281 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258659 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140013 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 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900597 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909882 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140055 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900611 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909890 Mulliken charges: 1 1 C -0.083421 2 C -0.083365 3 C -0.150417 4 C -0.150371 5 H 0.138726 6 H 0.138723 7 H 0.152721 8 H 0.152728 9 C -0.206853 10 H 0.173272 11 C -0.206950 12 H 0.173261 13 C 0.321080 14 C 0.321129 15 O -0.265274 16 O -0.265281 17 O -0.258659 18 C -0.140013 19 H 0.099403 20 H 0.090118 21 C -0.140055 22 H 0.099389 23 H 0.090110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055305 2 C 0.055358 3 C 0.002304 4 C 0.002357 9 C -0.033581 11 C -0.033689 13 C 0.321080 14 C 0.321129 15 O -0.265274 16 O -0.265281 17 O -0.258659 18 C 0.049508 21 C 0.049444 APT charges: 1 1 C -0.066490 2 C -0.066160 3 C -0.189244 4 C -0.189022 5 H 0.098188 6 H 0.098160 7 H 0.147430 8 H 0.147447 9 C -0.150509 10 H 0.116805 11 C -0.150869 12 H 0.116810 13 C 1.114856 14 C 1.115030 15 O -0.711039 16 O -0.711003 17 O -0.809725 18 C -0.041911 19 H 0.050524 20 H 0.036101 21 C -0.042004 22 H 0.050526 23 H 0.036099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031697 2 C 0.032000 3 C -0.041814 4 C -0.041575 9 C -0.033705 11 C -0.034059 13 C 1.114856 14 C 1.115030 15 O -0.711039 16 O -0.711003 17 O -0.809725 18 C 0.044714 21 C 0.044620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0004 Z= -1.9279 Tot= 6.1663 N-N= 4.686296232653D+02 E-N=-8.394623439940D+02 KE=-4.711726029255D+01 Exact polarizability: 98.589 0.002 121.593 0.841 0.004 82.616 Approx polarizability: 66.325 0.006 116.026 0.803 0.005 72.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3203 -2.6520 -2.2859 -0.7712 -0.0104 0.3463 Low frequencies --- 0.7525 62.3967 111.7396 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5144613 23.5901654 8.9865443 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3203 62.3967 111.7396 Red. masses -- 6.7005 4.3325 6.7996 Frc consts -- 2.5667 0.0099 0.0500 IR Inten -- 71.5027 1.5337 3.4370 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.37 0.00 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.18 13 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 14 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 15 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 16 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.20 -0.01 -0.15 17 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 18 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 19 1 0.05 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 20 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 21 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 22 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 23 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 4 5 6 A A A Frequencies -- 113.6062 166.3666 187.8685 Red. masses -- 7.1819 15.5199 2.2207 Frc consts -- 0.0546 0.2531 0.0462 IR Inten -- 0.2329 0.9930 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.06 0.02 0.00 0.01 -0.09 -0.05 -0.02 2 6 -0.11 -0.07 -0.06 0.02 0.00 0.01 0.09 -0.05 0.02 3 6 -0.07 -0.08 -0.04 0.05 0.00 0.01 0.02 -0.08 0.00 4 6 0.07 -0.08 0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 5 1 0.24 -0.05 0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 6 1 -0.23 -0.05 -0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 7 1 -0.14 -0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 8 1 0.15 -0.07 0.08 0.07 0.00 0.03 0.00 -0.09 0.02 9 6 -0.02 0.18 0.05 0.00 0.00 0.02 -0.01 0.02 0.00 10 1 -0.02 0.26 0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 11 6 0.02 0.18 -0.05 0.00 0.00 0.02 0.01 0.02 0.00 12 1 0.02 0.26 -0.12 0.04 0.00 0.04 0.06 0.02 0.04 13 6 -0.11 0.08 -0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 14 6 0.11 0.08 0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 15 8 0.32 0.02 0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 16 8 -0.32 0.02 -0.15 0.21 0.01 0.36 0.01 0.04 0.01 17 8 0.00 0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 18 6 0.02 -0.14 -0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 19 1 0.07 -0.16 -0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 20 1 -0.06 -0.16 -0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 21 6 -0.02 -0.14 0.02 0.01 0.00 -0.02 0.13 0.01 0.12 22 1 -0.07 -0.16 0.11 0.01 0.00 -0.04 0.11 0.24 0.37 23 1 0.06 -0.16 0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 7 8 9 A A A Frequencies -- 221.6714 241.3944 340.2871 Red. masses -- 4.0719 3.2305 3.0417 Frc consts -- 0.1179 0.1109 0.2075 IR Inten -- 4.6972 0.6133 0.4228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.09 0.16 0.08 0.15 0.08 0.03 0.07 2 6 -0.10 0.00 0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 3 6 0.09 0.00 0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 4 6 0.09 0.00 0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 5 1 -0.14 0.00 0.11 0.16 0.08 0.20 0.21 0.06 0.15 6 1 -0.14 0.00 0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 7 1 0.24 0.00 0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.15 8 1 0.24 0.00 0.26 0.24 0.00 0.17 -0.31 0.00 -0.15 9 6 0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 10 1 0.04 0.01 -0.05 0.08 -0.06 0.05 0.07 0.00 0.13 11 6 0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 0.14 12 1 0.04 -0.01 -0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 13 6 0.05 0.00 -0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 14 6 0.05 0.00 -0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 15 8 0.10 -0.02 -0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 16 8 0.10 0.02 -0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 17 8 0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 18 6 -0.22 0.00 -0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 19 1 -0.15 -0.01 -0.22 0.09 0.13 -0.35 0.03 0.00 -0.33 20 1 -0.36 0.00 -0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 21 6 -0.22 0.00 -0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 22 1 -0.15 0.01 -0.22 -0.09 0.13 0.35 0.03 0.00 -0.33 23 1 -0.36 0.00 -0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 10 11 12 A A A Frequencies -- 392.2688 447.5129 492.3381 Red. masses -- 10.8605 7.7042 2.1131 Frc consts -- 0.9846 0.9091 0.3018 IR Inten -- 18.5018 0.2230 0.3141 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 2 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 3 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 4 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 5 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 6 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 7 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 8 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 9 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 10 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 11 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 12 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 13 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 14 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 15 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 16 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 17 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 18 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 19 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 20 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 21 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 22 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 23 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 13 14 15 A A A Frequencies -- 549.6355 583.1786 600.5785 Red. masses -- 6.4142 5.5380 5.4327 Frc consts -- 1.1417 1.1097 1.1545 IR Inten -- 11.8709 0.8246 0.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 5 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 6 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 0.00 8 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 10 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 11 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 12 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 13 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 14 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 15 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 17 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 18 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 19 1 0.08 0.10 -0.12 -0.19 -0.14 0.09 -0.16 -0.13 0.28 20 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 21 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 23 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 16 17 18 A A A Frequencies -- 677.8255 698.3445 732.2775 Red. masses -- 7.2699 12.1305 5.8952 Frc consts -- 1.9680 3.4855 1.8625 IR Inten -- 6.6248 1.4002 5.9308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 2 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 6 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 9 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 10 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 11 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 12 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 13 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 14 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 15 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 16 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 17 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 18 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 19 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 20 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 21 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 19 20 21 A A A Frequencies -- 773.3288 800.2209 801.8006 Red. masses -- 6.3579 1.2580 1.1392 Frc consts -- 2.2402 0.4746 0.4315 IR Inten -- 2.2978 0.7605 62.6999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.01 -0.01 4 6 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.06 -0.01 -0.01 5 1 0.13 0.05 0.12 -0.06 -0.05 -0.03 0.39 0.08 0.27 6 1 -0.13 0.05 -0.12 -0.06 0.05 -0.03 0.39 -0.08 0.27 7 1 -0.04 -0.03 -0.01 -0.11 -0.02 -0.06 0.41 -0.06 0.22 8 1 0.04 -0.03 0.01 -0.11 0.02 -0.06 0.41 0.06 0.22 9 6 0.01 0.27 -0.24 0.01 -0.02 0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 0.23 0.03 0.19 -0.08 0.01 -0.06 11 6 -0.01 0.27 0.24 0.01 0.02 0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 0.23 -0.03 0.19 -0.08 -0.01 -0.06 13 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 -0.02 19 1 -0.04 -0.01 0.06 -0.12 -0.24 0.34 -0.03 -0.07 0.11 20 1 0.03 0.00 0.01 0.35 0.26 0.02 0.12 0.07 0.01 21 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 -0.02 22 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 -0.03 0.07 0.11 23 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 0.12 -0.07 0.01 22 23 24 A A A Frequencies -- 879.6764 895.6853 973.9395 Red. masses -- 1.5252 1.1396 1.5914 Frc consts -- 0.6954 0.5387 0.8894 IR Inten -- 1.6635 15.7863 0.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 2 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.07 0.01 3 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 4 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 6 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.31 -0.01 -0.14 7 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 8 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.21 0.05 0.21 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 12 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.16 0.31 13 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 14 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 19 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 20 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 21 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 22 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 23 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 25 26 27 A A A Frequencies -- 980.7036 982.8484 995.0903 Red. masses -- 1.3122 1.4269 1.9047 Frc consts -- 0.7436 0.8121 1.1112 IR Inten -- 1.7826 6.1908 0.0594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 4 6 0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 5 1 0.38 0.05 0.23 0.19 0.03 0.14 -0.27 0.06 -0.14 6 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 7 1 -0.18 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 8 1 -0.19 -0.01 -0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.26 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 11 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.27 0.22 -0.11 0.21 0.33 -0.15 0.31 13 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 14 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 19 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 20 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 21 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 22 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 23 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 28 29 30 A A A Frequencies -- 1058.7351 1060.3635 1071.2967 Red. masses -- 2.1777 1.6510 1.9866 Frc consts -- 1.4382 1.0937 1.3433 IR Inten -- 1.7662 2.2901 7.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 0.04 0.04 0.04 -0.04 0.01 -0.02 2 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 0.04 0.01 0.02 3 6 -0.01 0.02 0.02 0.05 -0.01 -0.04 -0.02 0.00 0.00 4 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 5 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 0.04 0.03 0.04 6 1 -0.25 -0.09 0.45 0.22 -0.01 0.07 -0.04 0.03 -0.04 7 1 -0.08 0.16 0.08 0.03 -0.20 -0.18 0.03 -0.02 0.02 8 1 -0.09 -0.16 0.08 -0.03 -0.20 0.17 -0.03 -0.02 -0.02 9 6 0.03 0.02 -0.05 0.04 0.02 0.01 0.06 0.03 -0.09 10 1 0.05 0.19 0.11 -0.06 -0.19 -0.22 0.56 -0.30 -0.08 11 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 -0.06 0.03 0.09 12 1 0.05 -0.20 0.11 0.06 -0.19 0.22 -0.56 -0.30 0.08 13 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.03 0.03 0.05 14 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.03 0.03 -0.05 15 8 -0.01 -0.03 0.01 0.00 0.02 0.00 0.01 0.06 0.00 16 8 -0.01 0.03 0.01 0.00 0.02 0.00 -0.01 0.06 0.00 17 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 -0.17 0.00 18 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 0.02 0.00 0.04 19 1 0.07 0.17 -0.08 -0.11 -0.08 0.20 0.09 -0.01 -0.15 20 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 -0.11 -0.04 0.02 21 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 -0.03 0.00 -0.04 22 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 -0.09 -0.01 0.15 23 1 0.07 -0.18 -0.04 -0.40 -0.13 0.16 0.11 -0.04 -0.02 31 32 33 A A A Frequencies -- 1094.0200 1099.5082 1099.6929 Red. masses -- 1.5947 2.3410 1.7799 Frc consts -- 1.1246 1.6674 1.2682 IR Inten -- 5.1918 7.7830 13.9511 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 1 -0.03 -0.03 -0.16 0.03 0.00 -0.06 -0.05 -0.11 -0.16 6 1 -0.03 0.03 -0.16 0.04 0.00 -0.05 0.05 -0.11 0.16 7 1 0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.14 0.34 0.19 8 1 0.02 0.03 -0.01 0.00 0.02 -0.01 0.14 0.34 -0.19 9 6 0.10 0.02 -0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 10 1 -0.27 0.55 0.16 0.42 -0.43 -0.29 -0.02 -0.12 -0.14 11 6 0.10 -0.03 -0.06 0.12 0.01 -0.10 -0.04 0.02 0.00 12 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 0.01 -0.13 0.14 13 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 14 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 15 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 16 8 -0.02 0.05 0.02 -0.04 0.07 0.02 0.00 0.02 0.00 17 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 18 6 -0.03 -0.03 0.02 -0.02 -0.02 0.01 -0.10 0.01 0.02 19 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 20 1 -0.06 0.05 0.05 0.00 -0.03 0.00 -0.08 0.25 0.10 21 6 -0.03 0.03 0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 22 1 0.05 0.19 -0.01 0.01 0.03 -0.04 0.23 0.18 -0.22 23 1 -0.06 -0.05 0.05 0.01 0.04 -0.01 0.08 0.25 -0.10 34 35 36 A A A Frequencies -- 1165.4272 1170.7394 1182.0123 Red. masses -- 1.2127 1.1503 1.2226 Frc consts -- 0.9704 0.9289 1.0064 IR Inten -- 1.6772 1.5710 0.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 6 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 19 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 20 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 22 1 -0.22 -0.36 0.16 0.16 0.50 -0.07 0.12 0.14 -0.11 23 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 37 38 39 A A A Frequencies -- 1201.5411 1204.1111 1208.9623 Red. masses -- 1.4136 1.1475 3.0825 Frc consts -- 1.2024 0.9802 2.6545 IR Inten -- 1.1208 32.5472 234.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 5 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 -0.18 0.00 0.31 6 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.18 0.00 -0.31 7 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.14 0.08 8 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.14 -0.08 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 -0.33 0.33 0.16 11 6 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.02 12 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 0.33 0.33 -0.16 13 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 14 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 18 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 20 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 21 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 22 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 23 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 40 41 42 A A A Frequencies -- 1240.3950 1306.4944 1335.6651 Red. masses -- 1.1163 2.8479 1.3214 Frc consts -- 1.0119 2.8641 1.3889 IR Inten -- 2.6916 10.9960 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 4 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 6 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 7 1 0.02 -0.04 -0.03 0.01 -0.08 -0.04 -0.07 0.39 0.22 8 1 0.02 0.04 -0.04 -0.01 -0.08 0.04 0.07 0.39 -0.22 9 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 11 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 19 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 20 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 22 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 23 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 43 44 45 A A A Frequencies -- 1391.3487 1391.5116 1403.7738 Red. masses -- 1.1137 8.0091 1.4253 Frc consts -- 1.2703 9.1371 1.6548 IR Inten -- 2.7634 207.3947 10.6613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 2 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 4 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 5 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.10 0.04 0.09 6 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.09 7 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 8 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 10 1 -0.03 0.01 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 11 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 12 1 0.03 0.02 0.00 -0.22 -0.24 0.18 0.04 0.02 0.00 13 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.28 0.00 0.18 0.01 0.00 -0.01 18 6 -0.03 -0.05 0.02 0.02 -0.01 -0.01 0.08 -0.08 -0.05 19 1 0.07 0.25 -0.41 -0.02 -0.06 0.11 -0.11 -0.17 0.41 20 1 0.44 0.24 0.09 -0.12 -0.04 -0.01 -0.48 -0.12 -0.03 21 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 22 1 -0.07 0.25 0.41 -0.03 0.10 0.17 -0.11 0.17 0.42 23 1 -0.43 0.24 -0.08 -0.18 0.07 -0.02 -0.48 0.12 -0.03 46 47 48 A A A Frequencies -- 1408.2333 1441.3796 1480.1156 Red. masses -- 2.1204 2.3172 5.6626 Frc consts -- 2.4776 2.8364 7.3089 IR Inten -- 1.4672 3.1229 98.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 3 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 5 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 6 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 7 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 8 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 12 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 19 1 0.05 -0.34 0.24 -0.17 0.30 0.19 -0.13 0.16 0.09 20 1 -0.20 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 21 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 22 1 0.05 0.34 0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 23 1 -0.20 0.38 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 49 50 51 A A A Frequencies -- 1544.9451 1672.5282 1695.4264 Red. masses -- 4.5387 9.5417 8.4350 Frc consts -- 6.3828 15.7262 14.2854 IR Inten -- 2.8070 13.5492 18.2383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 12 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 19 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 20 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 21 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 23 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 52 53 54 A A A Frequencies -- 2099.3453 2175.7820 2985.6586 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1666 35.9184 5.7047 IR Inten -- 616.7746 199.7714 0.5098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 13 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 14 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 15 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 16 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 55 56 57 A A A Frequencies -- 3008.1691 3078.4820 3079.3732 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8251 5.8573 5.8774 IR Inten -- 11.3127 6.3369 2.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.00 0.05 -0.02 -0.02 0.03 0.02 0.03 -0.03 19 1 -0.51 -0.20 -0.21 0.33 0.11 0.16 -0.37 -0.13 -0.18 20 1 0.00 0.14 -0.36 -0.04 0.19 -0.54 0.04 -0.19 0.55 21 6 0.04 0.00 0.05 -0.02 0.02 0.03 -0.02 0.03 0.03 22 1 -0.51 0.20 -0.21 0.35 -0.12 0.17 0.35 -0.12 0.17 23 1 0.00 -0.14 -0.36 -0.04 -0.20 -0.56 -0.04 -0.18 -0.52 58 59 60 A A A Frequencies -- 3164.4581 3165.4257 3179.4963 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4200 IR Inten -- 49.6585 10.5320 46.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 2 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 3 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 4 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 5 1 -0.10 0.69 -0.07 0.09 -0.66 0.07 0.02 -0.16 0.02 6 1 0.09 0.66 0.07 0.10 0.68 0.07 -0.02 -0.16 -0.02 7 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 -0.31 -0.35 0.51 8 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8674 3220.3069 3227.1184 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6023 6.6725 IR Inten -- 73.8348 52.8390 86.2768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 -0.27 -0.41 0.49 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 -0.01 0.02 0.02 0.27 -0.41 -0.49 -0.28 0.42 0.50 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.704042103.042372772.43338 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04119 0.03124 Rotational constants (GHZ): 1.25792 0.85816 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485709.5 (Joules/Mol) 116.08736 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.77 160.77 163.45 239.36 270.30 (Kelvin) 318.94 347.31 489.60 564.39 643.87 708.36 790.80 839.06 864.10 975.24 1004.76 1053.58 1112.65 1151.34 1153.61 1265.66 1288.69 1401.28 1411.01 1414.10 1431.71 1523.28 1525.62 1541.36 1574.05 1581.95 1582.21 1676.79 1684.43 1700.65 1728.75 1732.45 1739.42 1784.65 1879.75 1921.72 2001.84 2002.07 2019.71 2026.13 2073.82 2129.55 2222.83 2406.39 2439.34 3020.49 3130.46 4295.69 4328.08 4429.24 4430.53 4552.94 4554.34 4574.58 4589.50 4633.30 4643.10 Zero-point correction= 0.184997 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148852 Sum of electronic and zero-point Energies= 0.133492 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097347 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.447 99.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.486 27.566 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.857 2.249 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.341303D-68 -68.466860 -157.650771 Total V=0 0.422345D+17 16.625668 38.282015 Vib (Bot) 0.352974D-82 -82.452258 -189.853340 Vib (Bot) 1 0.330858D+01 0.519641 1.196518 Vib (Bot) 2 0.183226D+01 0.262986 0.605548 Vib (Bot) 3 0.180142D+01 0.255615 0.588575 Vib (Bot) 4 0.121276D+01 0.083775 0.192898 Vib (Bot) 5 0.106614D+01 0.027815 0.064047 Vib (Bot) 6 0.891702D+00 -0.049780 -0.114624 Vib (Bot) 7 0.811767D+00 -0.090569 -0.208542 Vib (Bot) 8 0.545573D+00 -0.263147 -0.605919 Vib (Bot) 9 0.456929D+00 -0.340151 -0.783227 Vib (Bot) 10 0.383973D+00 -0.415699 -0.957183 Vib (Bot) 11 0.336085D+00 -0.473551 -1.090392 Vib (Bot) 12 0.285621D+00 -0.544210 -1.253089 Vib (Bot) 13 0.260464D+00 -0.584253 -1.345292 Vib (Bot) 14 0.248479D+00 -0.604711 -1.392399 Vib (V=0) 0.436787D+03 2.640270 6.079446 Vib (V=0) 1 0.384614D+01 0.585025 1.347071 Vib (V=0) 2 0.239925D+01 0.380076 0.875157 Vib (V=0) 3 0.236952D+01 0.374661 0.862688 Vib (V=0) 4 0.181179D+01 0.258107 0.594314 Vib (V=0) 5 0.167757D+01 0.224679 0.517344 Vib (V=0) 6 0.152232D+01 0.182505 0.420233 Vib (V=0) 7 0.145340D+01 0.162384 0.373903 Vib (V=0) 8 0.124003D+01 0.093433 0.215138 Vib (V=0) 9 0.117734D+01 0.070901 0.163254 Vib (V=0) 10 0.113042D+01 0.053242 0.122593 Vib (V=0) 11 0.110246D+01 0.042361 0.097540 Vib (V=0) 12 0.107583D+01 0.031743 0.073092 Vib (V=0) 13 0.106377D+01 0.026849 0.061823 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103534D+07 6.015082 13.850238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013430 0.000014603 0.000011481 2 6 -0.000020805 -0.000002737 -0.000002724 3 6 -0.000018929 0.000031222 0.000014132 4 6 -0.000001796 -0.000009679 0.000003312 5 1 -0.000002370 0.000000421 0.000002120 6 1 0.000001387 -0.000002018 0.000001692 7 1 0.000001521 0.000000488 0.000003097 8 1 0.000003504 0.000002973 0.000003281 9 6 -0.000023964 0.000035764 -0.000045254 10 1 0.000020262 -0.000015589 0.000024218 11 6 0.000030637 -0.000012182 0.000000409 12 1 0.000010956 -0.000009346 0.000019178 13 6 0.000005697 -0.000000073 -0.000000776 14 6 -0.000002540 -0.000005751 0.000006667 15 8 -0.000000096 -0.000000306 0.000002172 16 8 0.000000074 0.000004547 -0.000001430 17 8 -0.000007722 -0.000002070 -0.000007040 18 6 -0.000017285 -0.000043088 -0.000015815 19 1 0.000017164 -0.000000398 -0.000004544 20 1 0.000017862 0.000016091 -0.000009063 21 6 -0.000036835 -0.000028432 0.000014972 22 1 0.000004374 0.000004841 -0.000000822 23 1 0.000032334 0.000020718 -0.000019265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045254 RMS 0.000015879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076767 RMS 0.000016321 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.36597 0.00118 0.00469 0.00738 0.01023 Eigenvalues --- 0.01040 0.01357 0.01486 0.01537 0.01949 Eigenvalues --- 0.02045 0.02413 0.02871 0.02949 0.03332 Eigenvalues --- 0.03703 0.03807 0.04419 0.04560 0.04716 Eigenvalues --- 0.05968 0.06478 0.06480 0.07630 0.08326 Eigenvalues --- 0.09007 0.09312 0.10919 0.11162 0.11291 Eigenvalues --- 0.11721 0.12884 0.15488 0.15653 0.17265 Eigenvalues --- 0.18792 0.18811 0.23826 0.25822 0.28821 Eigenvalues --- 0.31360 0.32031 0.32160 0.32998 0.34177 Eigenvalues --- 0.34849 0.35595 0.36160 0.36409 0.36553 Eigenvalues --- 0.38419 0.39530 0.41525 0.42242 0.42750 Eigenvalues --- 0.45069 0.48047 0.58092 0.62923 0.69961 Eigenvalues --- 0.88204 1.17468 1.18805 Eigenvectors required to have negative eigenvalues: A41 A34 R11 R7 R1 1 0.33273 0.33269 -0.28731 0.24676 -0.24267 R4 A16 A20 D47 D59 1 -0.24260 0.17374 0.17366 -0.16780 0.16773 Angle between quadratic step and forces= 72.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040681 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R3 2.81670 0.00001 0.00000 0.00000 0.00000 2.81670 R4 2.63243 0.00002 0.00000 0.00006 0.00006 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81667 0.00003 0.00000 0.00002 0.00002 2.81670 R7 2.64044 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R8 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06532 -0.00001 0.00000 0.00001 0.00001 2.06534 R11 2.66160 0.00002 0.00000 0.00006 0.00006 2.66166 R12 2.81431 0.00000 0.00000 -0.00008 -0.00008 2.81424 R13 4.22007 0.00000 0.00000 -0.00232 -0.00232 4.21775 R14 2.06529 0.00001 0.00000 0.00005 0.00005 2.06534 R15 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R16 4.21912 -0.00001 0.00000 -0.00137 -0.00137 4.21775 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R21 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R22 2.12103 0.00003 0.00000 0.00006 0.00006 2.12109 R23 2.87797 0.00000 0.00000 0.00001 0.00001 2.87799 R24 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12106 0.00002 0.00000 0.00003 0.00003 2.12109 A1 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A2 2.09298 0.00000 0.00000 0.00004 0.00004 2.09303 A3 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09310 -0.00001 0.00000 -0.00007 -0.00007 2.09303 A6 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A7 2.06330 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A8 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A9 2.10008 0.00000 0.00000 0.00005 0.00005 2.10013 A10 2.06322 0.00001 0.00000 0.00004 0.00004 2.06326 A11 2.10720 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A12 2.10010 0.00000 0.00000 0.00002 0.00002 2.10013 A13 2.20202 -0.00002 0.00000 -0.00032 -0.00032 2.20170 A14 2.10297 0.00002 0.00000 0.00032 0.00032 2.10329 A15 1.86743 0.00001 0.00000 0.00004 0.00004 1.86748 A16 1.82504 0.00001 0.00000 0.00048 0.00048 1.82552 A17 2.20165 0.00001 0.00000 0.00006 0.00006 2.20170 A18 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A19 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A20 1.82526 0.00001 0.00000 0.00026 0.00026 1.82552 A21 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A22 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A28 1.87537 -0.00001 0.00000 0.00009 0.00009 1.87546 A29 1.92130 0.00003 0.00000 0.00001 0.00001 1.92130 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85800 -0.00002 0.00000 -0.00029 -0.00029 1.85771 A32 1.90377 0.00001 0.00000 0.00000 0.00000 1.90377 A33 1.91873 0.00000 0.00000 0.00017 0.00017 1.91890 A34 1.74400 0.00008 0.00000 0.00029 0.00029 1.74428 A35 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A36 1.87542 -0.00001 0.00000 0.00004 0.00004 1.87546 A37 1.92097 0.00005 0.00000 0.00033 0.00033 1.92130 A38 1.90380 0.00001 0.00000 -0.00003 -0.00003 1.90377 A39 1.91925 -0.00004 0.00000 -0.00035 -0.00035 1.91890 A40 1.85768 -0.00001 0.00000 0.00003 0.00003 1.85771 A41 1.74437 0.00007 0.00000 -0.00008 -0.00008 1.74428 D1 2.95355 0.00000 0.00000 0.00003 0.00003 2.95357 D2 -0.01826 0.00000 0.00000 -0.00019 -0.00019 -0.01845 D3 -0.58792 -0.00001 0.00000 0.00014 0.00014 -0.58778 D4 2.72346 -0.00001 0.00000 -0.00007 -0.00007 2.72339 D5 -1.54451 0.00000 0.00000 -0.00034 -0.00034 -1.54484 D6 2.72219 0.00002 0.00000 -0.00005 -0.00005 2.72214 D7 0.56248 0.00000 0.00000 -0.00027 -0.00027 0.56220 D8 1.21158 0.00000 0.00000 -0.00024 -0.00024 1.21134 D9 -0.80491 0.00001 0.00000 0.00005 0.00005 -0.80486 D10 -2.96462 -0.00001 0.00000 -0.00018 -0.00018 -2.96479 D11 -2.95355 0.00000 0.00000 -0.00003 -0.00003 -2.95357 D12 0.01842 0.00000 0.00000 0.00002 0.00002 0.01845 D13 0.58757 0.00001 0.00000 0.00020 0.00020 0.58778 D14 -2.72364 0.00001 0.00000 0.00025 0.00025 -2.72339 D15 -0.56188 -0.00001 0.00000 -0.00033 -0.00033 -0.56220 D16 1.54519 -0.00001 0.00000 -0.00034 -0.00034 1.54484 D17 -2.72203 0.00000 0.00000 -0.00011 -0.00011 -2.72214 D18 2.96491 0.00000 0.00000 -0.00011 -0.00011 2.96480 D19 -1.21122 0.00000 0.00000 -0.00012 -0.00012 -1.21134 D20 0.80475 0.00001 0.00000 0.00010 0.00010 0.80486 D21 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D22 2.97264 0.00000 0.00000 0.00009 0.00009 2.97273 D23 -2.97257 0.00000 0.00000 -0.00016 -0.00016 -2.97273 D24 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D25 -1.25854 0.00002 0.00000 0.00031 0.00031 -1.25822 D26 2.43668 0.00002 0.00000 0.00018 0.00018 2.43687 D27 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D28 -2.64800 -0.00001 0.00000 -0.00025 -0.00025 -2.64825 D29 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D30 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D31 -0.44400 0.00000 0.00000 -0.00009 -0.00009 -0.44409 D32 2.68739 -0.00001 0.00000 -0.00004 -0.00004 2.68735 D33 -3.12571 0.00000 0.00000 -0.00007 -0.00007 -3.12578 D34 0.00568 0.00000 0.00000 -0.00002 -0.00002 0.00566 D35 -0.35159 -0.00001 0.00000 0.00021 0.00021 -0.35137 D36 1.25851 -0.00001 0.00000 -0.00029 -0.00029 1.25822 D37 -2.43661 0.00000 0.00000 -0.00025 -0.00025 -2.43687 D38 3.12564 0.00000 0.00000 0.00013 0.00013 3.12578 D39 -0.00576 0.00000 0.00000 0.00009 0.00009 -0.00566 D40 0.44401 0.00000 0.00000 0.00007 0.00007 0.44409 D41 -2.68739 0.00000 0.00000 0.00004 0.00004 -2.68735 D42 0.35096 0.00004 0.00000 0.00041 0.00041 0.35138 D43 -0.00929 0.00000 0.00000 0.00008 0.00008 -0.00921 D44 3.12423 0.00000 0.00000 0.00012 0.00012 3.12435 D45 0.00931 0.00000 0.00000 -0.00011 -0.00011 0.00921 D46 -3.12421 0.00000 0.00000 -0.00014 -0.00014 -3.12435 D47 -0.58972 -0.00003 0.00000 -0.00025 -0.00025 -0.58997 D48 -2.61714 -0.00002 0.00000 -0.00021 -0.00021 -2.61735 D49 1.60633 -0.00001 0.00000 -0.00013 -0.00013 1.60620 D50 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D51 -2.09135 0.00001 0.00000 0.00032 0.00032 -2.09103 D52 2.16074 0.00004 0.00000 0.00050 0.00050 2.16125 D53 2.09057 -0.00001 0.00000 0.00046 0.00046 2.09103 D54 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D55 -2.03153 0.00003 0.00000 0.00062 0.00062 -2.03091 D56 -2.16146 -0.00003 0.00000 0.00021 0.00021 -2.16125 D57 2.03072 -0.00002 0.00000 0.00018 0.00018 2.03090 D58 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D59 0.59017 0.00002 0.00000 -0.00020 -0.00020 0.58997 D60 -1.60604 0.00001 0.00000 -0.00017 -0.00017 -1.60621 D61 2.61731 0.00003 0.00000 0.00003 0.00003 2.61734 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-9.606894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,21) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R12 R(9,13) 1.4893 -DE/DX = 0.0 ! ! R13 R(10,20) 2.2332 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4892 -DE/DX = 0.0 ! ! R16 R(12,23) 2.2327 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2206 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4089 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2206 -DE/DX = 0.0 ! ! R20 R(14,17) 1.409 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9741 -DE/DX = 0.0 ! ! A2 A(4,1,18) 119.9192 -DE/DX = 0.0 ! ! A3 A(5,1,18) 116.2559 -DE/DX = 0.0 ! ! A4 A(3,2,6) 119.9725 -DE/DX = 0.0 ! ! A5 A(3,2,21) 119.9256 -DE/DX = 0.0 ! ! A6 A(6,2,21) 116.2578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2183 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7319 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.3256 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.214 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7334 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.327 -DE/DX = 0.0 ! ! A13 A(10,9,11) 126.1667 -DE/DX = 0.0 ! ! A14 A(10,9,13) 120.4912 -DE/DX = 0.0 ! ! A15 A(11,9,13) 106.996 -DE/DX = 0.0 ! ! A16 A(9,10,20) 104.567 -DE/DX = 0.0 ! ! A17 A(9,11,12) 126.1452 -DE/DX = 0.0 ! ! A18 A(9,11,14) 107.0008 -DE/DX = 0.0 ! ! A19 A(12,11,14) 120.5091 -DE/DX = 0.0 ! ! A20 A(11,12,23) 104.5796 -DE/DX = 0.0 ! ! A21 A(9,13,16) 134.7607 -DE/DX = 0.0 ! ! A22 A(9,13,17) 109.0186 -DE/DX = 0.0 ! ! A23 A(16,13,17) 116.2184 -DE/DX = 0.0 ! ! A24 A(11,14,15) 134.7619 -DE/DX = 0.0 ! ! A25 A(11,14,17) 109.0178 -DE/DX = 0.0 ! ! A26 A(15,14,17) 116.2181 -DE/DX = 0.0 ! ! A27 A(13,17,14) 107.9638 -DE/DX = 0.0 ! ! A28 A(1,18,19) 107.4508 -DE/DX = 0.0 ! ! A29 A(1,18,20) 110.0821 -DE/DX = 0.0 ! ! A30 A(1,18,21) 113.5598 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.4553 -DE/DX = 0.0 ! ! A32 A(19,18,21) 109.0782 -DE/DX = 0.0 ! ! A33 A(20,18,21) 109.9352 -DE/DX = 0.0 ! ! A34 A(10,20,18) 99.9237 -DE/DX = 0.0001 ! ! A35 A(2,21,18) 113.5604 -DE/DX = 0.0 ! ! A36 A(2,21,22) 107.4538 -DE/DX = 0.0 ! ! A37 A(2,21,23) 110.0635 -DE/DX = 0.0001 ! ! A38 A(18,21,22) 109.0798 -DE/DX = 0.0 ! ! A39 A(18,21,23) 109.9649 -DE/DX = 0.0 ! ! A40 A(22,21,23) 106.4372 -DE/DX = 0.0 ! ! A41 A(12,23,21) 99.945 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) 169.2258 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.0464 -DE/DX = 0.0 ! ! D3 D(18,1,4,3) -33.6851 -DE/DX = 0.0 ! ! D4 D(18,1,4,8) 156.0427 -DE/DX = 0.0 ! ! D5 D(4,1,18,19) -88.4936 -DE/DX = 0.0 ! ! D6 D(4,1,18,20) 155.9701 -DE/DX = 0.0 ! ! D7 D(4,1,18,21) 32.2276 -DE/DX = 0.0 ! ! D8 D(5,1,18,19) 69.4186 -DE/DX = 0.0 ! ! D9 D(5,1,18,20) -46.1177 -DE/DX = 0.0 ! ! D10 D(5,1,18,21) -169.8602 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -169.2258 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 1.0556 -DE/DX = 0.0 ! ! D13 D(21,2,3,4) 33.6655 -DE/DX = 0.0 ! ! D14 D(21,2,3,7) -156.0531 -DE/DX = 0.0 ! ! D15 D(3,2,21,18) -32.1931 -DE/DX = 0.0 ! ! D16 D(3,2,21,22) 88.5326 -DE/DX = 0.0 ! ! D17 D(3,2,21,23) -155.9607 -DE/DX = 0.0 ! ! D18 D(6,2,21,18) 169.8766 -DE/DX = 0.0 ! ! D19 D(6,2,21,22) -69.3977 -DE/DX = 0.0 ! ! D20 D(6,2,21,23) 46.109 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 0.0064 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 170.3196 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -170.316 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -0.0028 -DE/DX = 0.0 ! ! D25 D(11,9,10,20) -72.1088 -DE/DX = 0.0 ! ! D26 D(13,9,10,20) 139.6116 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 0.0118 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) -151.7192 -DE/DX = 0.0 ! ! D29 D(13,9,11,12) 151.7335 -DE/DX = 0.0 ! ! D30 D(13,9,11,14) 0.0025 -DE/DX = 0.0 ! ! D31 D(10,9,13,16) -25.4393 -DE/DX = 0.0 ! ! D32 D(10,9,13,17) 153.9762 -DE/DX = 0.0 ! ! D33 D(11,9,13,16) -179.0899 -DE/DX = 0.0 ! ! D34 D(11,9,13,17) 0.3256 -DE/DX = 0.0 ! ! D35 D(9,10,20,18) -20.1444 -DE/DX = 0.0 ! ! D36 D(9,11,12,23) 72.1075 -DE/DX = 0.0 ! ! D37 D(14,11,12,23) -139.6077 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 179.0863 -DE/DX = 0.0 ! ! D39 D(9,11,14,17) -0.3298 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 25.4401 -DE/DX = 0.0 ! ! D41 D(12,11,14,17) -153.976 -DE/DX = 0.0 ! ! D42 D(11,12,23,21) 20.1087 -DE/DX = 0.0 ! ! D43 D(9,13,17,14) -0.5321 -DE/DX = 0.0 ! ! D44 D(16,13,17,14) 179.0052 -DE/DX = 0.0 ! ! D45 D(11,14,17,13) 0.5337 -DE/DX = 0.0 ! ! D46 D(15,14,17,13) -179.0041 -DE/DX = 0.0 ! ! D47 D(1,18,20,10) -33.7885 -DE/DX = 0.0 ! ! D48 D(19,18,20,10) -149.9511 -DE/DX = 0.0 ! ! D49 D(21,18,20,10) 92.036 -DE/DX = 0.0 ! ! D50 D(1,18,21,2) -0.0199 -DE/DX = 0.0 ! ! D51 D(1,18,21,22) -119.8258 -DE/DX = 0.0 ! ! D52 D(1,18,21,23) 123.8014 -DE/DX = 0.0 ! ! D53 D(19,18,21,2) 119.7807 -DE/DX = 0.0 ! ! D54 D(19,18,21,22) -0.0252 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -116.398 -DE/DX = 0.0 ! ! D56 D(20,18,21,2) -123.8423 -DE/DX = 0.0 ! ! D57 D(20,18,21,22) 116.3518 -DE/DX = 0.0 ! ! D58 D(20,18,21,23) -0.0211 -DE/DX = 0.0 ! ! D59 D(2,21,23,12) 33.8141 -DE/DX = 0.0 ! ! D60 D(18,21,23,12) -92.0191 -DE/DX = 0.0 ! ! 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 17:45:08 2015.