Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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 21-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reacti on\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23415 0.59904 -0.01938 H 0.17546 -0.02772 0.73567 C -0.1398 2.04588 -0.00355 H 0.34617 2.59739 0.76483 C -0.89773 2.75003 -0.97696 H -0.70528 3.78105 -1.13041 C -1.07518 0.02068 -1.00752 H -1.12171 -1.0964 -0.99002 C -2.27902 2.23631 -1.17957 H -2.79128 2.67078 -2.07492 H -2.782 2.64769 -0.26821 C -2.37809 0.71324 -1.19631 H -2.93096 0.3506 -0.2931 H -2.94135 0.36852 -2.09997 O 2.02352 1.20907 -2.68652 O 1.95509 3.42677 -2.62863 O 1.66981 -0.98191 -2.67732 C -0.08924 2.04376 -2.66442 H -0.70399 2.57814 -3.35249 C -0.1793 0.65389 -2.67977 H -0.8564 0.21902 -3.3792 C 1.15081 0.11981 -2.60936 C 1.29841 2.39985 -2.58426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0633 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4207 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0634 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4205 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.06 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4876 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.0 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1182 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4876 calculate D2E/DX2 analytically ! ! R11 R(7,20) 2.0 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5264 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1194 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1192 calculate D2E/DX2 analytically ! ! R17 R(15,22) 1.3979 calculate D2E/DX2 analytically ! ! R18 R(15,23) 1.3979 calculate D2E/DX2 analytically ! ! R19 R(16,23) 1.2197 calculate D2E/DX2 analytically ! ! R20 R(17,22) 1.2197 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0663 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.4348 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0662 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.4351 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.7327 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8149 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 116.8934 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.7206 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 116.8997 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.8104 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.9786 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 114.6821 calculate D2E/DX2 analytically ! ! A9 A(3,5,18) 100.8025 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 118.9978 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 98.5076 calculate D2E/DX2 analytically ! ! A12 A(9,5,18) 97.9608 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 114.8631 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 114.6617 calculate D2E/DX2 analytically ! ! A15 A(1,7,20) 100.8067 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5086 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 110.3659 calculate D2E/DX2 analytically ! ! A18 A(12,7,20) 97.9796 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 113.5689 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 100.3374 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.9759 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.637 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.417 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2741 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.9736 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 100.3335 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 113.5695 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2714 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4165 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6462 calculate D2E/DX2 analytically ! ! A31 A(22,15,23) 109.6267 calculate D2E/DX2 analytically ! ! A32 A(5,18,19) 97.725 calculate D2E/DX2 analytically ! ! A33 A(5,18,20) 109.6054 calculate D2E/DX2 analytically ! ! A34 A(5,18,23) 104.8434 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 117.1093 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 117.9861 calculate D2E/DX2 analytically ! ! A37 A(20,18,23) 108.1067 calculate D2E/DX2 analytically ! ! A38 A(7,20,18) 109.6131 calculate D2E/DX2 analytically ! ! A39 A(7,20,21) 97.7529 calculate D2E/DX2 analytically ! ! A40 A(7,20,22) 104.8523 calculate D2E/DX2 analytically ! ! A41 A(18,20,21) 117.0835 calculate D2E/DX2 analytically ! ! A42 A(18,20,22) 108.1127 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 117.9703 calculate D2E/DX2 analytically ! ! A44 A(15,22,17) 115.7924 calculate D2E/DX2 analytically ! ! A45 A(15,22,20) 106.6155 calculate D2E/DX2 analytically ! ! A46 A(17,22,20) 136.7023 calculate D2E/DX2 analytically ! ! A47 A(15,23,16) 115.801 calculate D2E/DX2 analytically ! ! A48 A(15,23,18) 106.6278 calculate D2E/DX2 analytically ! ! A49 A(16,23,18) 136.6833 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.041 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -171.2656 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 171.2633 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0387 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -8.3379 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) 128.9729 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,20) -126.9544 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 179.9125 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) -42.7767 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,20) 61.296 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -167.4762 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 42.7102 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,18) -61.3451 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 20.8506 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -128.963 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,18) 126.9817 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) -169.0916 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) 76.3521 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,12) -41.4624 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 41.101 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -73.4554 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 168.7301 calculate D2E/DX2 analytically ! ! D23 D(18,5,9,10) -63.2759 calculate D2E/DX2 analytically ! ! D24 D(18,5,9,11) -177.8323 calculate D2E/DX2 analytically ! ! D25 D(18,5,9,12) 64.3532 calculate D2E/DX2 analytically ! ! D26 D(3,5,18,19) 178.5912 calculate D2E/DX2 analytically ! ! D27 D(3,5,18,20) 56.1468 calculate D2E/DX2 analytically ! ! D28 D(3,5,18,23) -59.6831 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -59.5888 calculate D2E/DX2 analytically ! ! D30 D(6,5,18,20) 177.9668 calculate D2E/DX2 analytically ! ! D31 D(6,5,18,23) 62.1369 calculate D2E/DX2 analytically ! ! D32 D(9,5,18,19) 61.466 calculate D2E/DX2 analytically ! ! D33 D(9,5,18,20) -60.9784 calculate D2E/DX2 analytically ! ! D34 D(9,5,18,23) -176.8083 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 41.5115 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) -76.2965 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) 169.1384 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 178.5409 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 60.7329 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -53.8322 calculate D2E/DX2 analytically ! ! D41 D(20,7,12,9) -64.3131 calculate D2E/DX2 analytically ! ! D42 D(20,7,12,13) 177.8789 calculate D2E/DX2 analytically ! ! D43 D(20,7,12,14) 63.3138 calculate D2E/DX2 analytically ! ! D44 D(1,7,20,18) -56.1711 calculate D2E/DX2 analytically ! ! D45 D(1,7,20,21) -178.6034 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,22) 59.6741 calculate D2E/DX2 analytically ! ! D47 D(8,7,20,18) -178.0039 calculate D2E/DX2 analytically ! ! D48 D(8,7,20,21) 59.5637 calculate D2E/DX2 analytically ! ! D49 D(8,7,20,22) -62.1588 calculate D2E/DX2 analytically ! ! D50 D(12,7,20,18) 60.9391 calculate D2E/DX2 analytically ! ! D51 D(12,7,20,21) -61.4932 calculate D2E/DX2 analytically ! ! D52 D(12,7,20,22) 176.7843 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0237 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 111.9088 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -129.2559 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 129.2101 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -118.8575 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0222 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -111.964 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0315 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 118.8038 calculate D2E/DX2 analytically ! ! D62 D(23,15,22,17) -179.4931 calculate D2E/DX2 analytically ! ! D63 D(23,15,22,20) 9.4816 calculate D2E/DX2 analytically ! ! D64 D(22,15,23,16) 179.4861 calculate D2E/DX2 analytically ! ! D65 D(22,15,23,18) -9.4807 calculate D2E/DX2 analytically ! ! D66 D(5,18,20,7) 0.0213 calculate D2E/DX2 analytically ! ! D67 D(5,18,20,21) 110.0852 calculate D2E/DX2 analytically ! ! D68 D(5,18,20,22) -113.7359 calculate D2E/DX2 analytically ! ! D69 D(19,18,20,7) -110.0169 calculate D2E/DX2 analytically ! ! D70 D(19,18,20,21) 0.047 calculate D2E/DX2 analytically ! ! D71 D(19,18,20,22) 136.226 calculate D2E/DX2 analytically ! ! D72 D(23,18,20,7) 113.7608 calculate D2E/DX2 analytically ! ! D73 D(23,18,20,21) -136.1753 calculate D2E/DX2 analytically ! ! D74 D(23,18,20,22) 0.0036 calculate D2E/DX2 analytically ! ! D75 D(5,18,23,15) 122.5921 calculate D2E/DX2 analytically ! ! D76 D(5,18,23,16) -69.2109 calculate D2E/DX2 analytically ! ! D77 D(19,18,23,15) -130.052 calculate D2E/DX2 analytically ! ! D78 D(19,18,23,16) 38.145 calculate D2E/DX2 analytically ! ! D79 D(20,18,23,15) 5.7287 calculate D2E/DX2 analytically ! ! D80 D(20,18,23,16) 173.9257 calculate D2E/DX2 analytically ! ! D81 D(7,20,22,15) -122.614 calculate D2E/DX2 analytically ! ! D82 D(7,20,22,17) 69.2044 calculate D2E/DX2 analytically ! ! D83 D(18,20,22,15) -5.7344 calculate D2E/DX2 analytically ! ! D84 D(18,20,22,17) -173.916 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,15) 129.9975 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,17) -38.1841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 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 -0.234148 0.599035 -0.019378 2 1 0 0.175462 -0.027718 0.735665 3 6 0 -0.139799 2.045876 -0.003550 4 1 0 0.346173 2.597388 0.764831 5 6 0 -0.897734 2.750031 -0.976958 6 1 0 -0.705275 3.781047 -1.130409 7 6 0 -1.075183 0.020680 -1.007519 8 1 0 -1.121710 -1.096404 -0.990022 9 6 0 -2.279020 2.236307 -1.179565 10 1 0 -2.791275 2.670785 -2.074915 11 1 0 -2.782003 2.647691 -0.268215 12 6 0 -2.378088 0.713236 -1.196309 13 1 0 -2.930962 0.350605 -0.293101 14 1 0 -2.941347 0.368521 -2.099970 15 8 0 2.023517 1.209069 -2.686520 16 8 0 1.955086 3.426765 -2.628633 17 8 0 1.669813 -0.981914 -2.677318 18 6 0 -0.089236 2.043760 -2.664415 19 1 0 -0.703994 2.578138 -3.352491 20 6 0 -0.179301 0.653890 -2.679775 21 1 0 -0.856400 0.219021 -3.379204 22 6 0 1.150813 0.119815 -2.609361 23 6 0 1.298412 2.399848 -2.584259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063339 0.000000 3 C 1.450000 2.223875 0.000000 4 H 2.223774 2.630813 1.063365 0.000000 5 C 2.446240 3.435217 1.420501 2.145794 0.000000 6 H 3.403168 4.331816 2.144853 2.469520 1.059992 7 C 1.420654 2.145960 2.446286 3.435244 2.735284 8 H 2.145794 2.408888 3.436743 4.344915 3.852973 9 C 2.864994 3.849467 2.448579 3.286745 1.487586 10 H 3.880242 4.897224 3.422191 4.232390 2.190271 11 H 3.278792 4.112443 2.722769 3.294723 2.015753 12 C 2.448405 3.286663 2.865055 3.849376 2.527469 13 H 2.722030 3.294139 3.278471 4.111796 3.218527 14 H 3.422123 4.232296 3.880357 4.897216 3.333032 15 O 3.547229 4.081214 3.546619 4.080777 3.718988 16 O 4.426851 5.139944 3.631317 3.846046 3.365202 17 O 3.631681 3.846041 4.426199 5.139243 4.838485 18 C 3.017358 3.990192 2.661346 3.500831 2.000000 19 H 3.904772 4.927165 3.437590 4.249184 2.389611 20 C 2.661527 3.500811 3.016847 3.989814 2.794555 21 H 3.438028 4.249443 3.904607 4.927052 3.489772 22 C 2.975866 3.487445 3.487927 4.262744 3.712051 23 C 3.488593 4.263331 2.975534 3.487432 2.743921 6 7 8 9 10 6 H 0.000000 7 C 3.780516 0.000000 8 H 4.897209 1.118189 0.000000 9 C 2.205745 2.527415 3.533023 0.000000 10 H 2.544832 3.332771 4.261004 1.119298 0.000000 11 H 2.518070 3.218850 4.158826 1.119281 1.806872 12 C 3.494870 1.487561 2.212654 1.526381 2.185102 13 H 4.174051 2.015728 2.419282 2.183282 2.928755 14 H 4.193495 2.190208 2.586324 2.185050 2.307286 15 O 4.059909 3.719308 4.252736 4.673109 5.068816 16 O 3.073713 4.838591 5.710585 4.630836 4.837981 17 O 5.542542 3.365772 3.263843 5.309753 5.797103 18 C 2.398092 2.794682 3.705431 2.652735 2.835786 19 H 2.526784 3.489594 4.388394 2.705395 2.448985 20 C 3.529348 2.000000 2.609009 3.027126 3.355016 21 H 4.215204 2.389999 2.740242 3.306312 3.384680 22 C 4.363139 2.744227 3.043978 4.276401 4.725795 23 C 2.834811 3.712210 4.541185 3.846808 4.130180 11 12 13 14 15 11 H 0.000000 12 C 2.183260 0.000000 13 H 2.302045 1.119354 0.000000 14 H 2.928367 1.119237 1.806987 0.000000 15 O 5.568739 4.673404 5.568866 5.069560 0.000000 16 O 5.349631 5.309538 6.228237 5.797189 2.219507 17 O 6.228682 4.631676 5.350441 4.839401 2.219369 18 C 3.654792 3.027288 4.070050 3.355527 2.271766 19 H 3.719640 3.305990 4.391031 3.384814 3.123649 20 C 4.070003 2.653085 3.655110 2.836637 2.271712 21 H 4.391428 2.706439 3.720908 2.450673 3.123127 22 C 5.228591 3.847337 4.698851 4.131236 1.397870 23 C 4.698434 4.276415 5.228423 4.726139 1.397923 16 17 18 19 20 16 O 0.000000 17 O 4.418167 0.000000 18 C 2.468449 3.499874 0.000000 19 H 2.883547 4.331834 1.066272 0.000000 20 C 3.499580 2.468822 1.392870 2.104895 0.000000 21 H 4.330985 2.883858 2.104550 2.364185 1.066196 22 C 3.403402 1.219748 2.289611 3.167950 1.435060 23 C 1.219733 3.403368 1.434850 2.152115 2.289352 21 22 23 21 H 0.000000 22 C 2.152070 0.000000 23 C 3.167201 2.284944 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 1.026876 0.724098 1.432210 2 1 0 1.002271 1.317778 2.314043 3 6 0 1.018948 -0.725872 1.437208 4 1 0 0.988515 -1.312983 2.323277 5 6 0 1.247115 -1.374096 0.193999 6 1 0 1.052607 -2.412950 0.113188 7 6 0 1.261267 1.361135 0.184211 8 1 0 1.258636 2.478779 0.219026 9 6 0 2.335271 -0.778168 -0.626793 10 1 0 2.373366 -1.172419 -1.673666 11 1 0 3.232983 -1.168923 -0.084379 12 6 0 2.343358 0.748183 -0.632005 13 1 0 3.244956 1.133080 -0.091701 14 1 0 2.385994 1.134819 -1.681475 15 8 0 -2.204141 0.010851 0.153680 16 8 0 -2.013588 -2.199505 0.088657 17 8 0 -1.991590 2.218584 0.074093 18 6 0 -0.304976 -0.698722 -0.871309 19 1 0 -0.072829 -1.188868 -1.789351 20 6 0 -0.297933 0.694122 -0.875973 21 1 0 -0.061592 1.175277 -1.797606 22 6 0 -1.453424 1.148525 -0.156421 23 6 0 -1.464895 -1.136378 -0.148924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744940 0.8540527 0.6448003 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 469.6242252801 Hartrees. Integral buffers will 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) = -0.253791821065E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9995 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=1.30D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.33D-04 Max=5.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.40D-06 Max=9.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.46D-07 Max=2.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=4.03D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=7.96D-09 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.71D-09 Max=2.19D-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 -- -1.57960 -1.46596 -1.44229 -1.36784 -1.24354 Alpha occ. eigenvalues -- -1.20019 -1.17517 -0.99109 -0.89060 -0.87342 Alpha occ. eigenvalues -- -0.83477 -0.81347 -0.68579 -0.66558 -0.66359 Alpha occ. eigenvalues -- -0.64840 -0.62870 -0.59697 -0.58746 -0.56772 Alpha occ. eigenvalues -- -0.55424 -0.54258 -0.53538 -0.53507 -0.53084 Alpha occ. eigenvalues -- -0.48328 -0.47679 -0.46544 -0.44926 -0.44425 Alpha occ. eigenvalues -- -0.42639 -0.42134 -0.36486 -0.36347 Alpha virt. eigenvalues -- -0.02655 -0.00864 0.01741 0.05906 0.06822 Alpha virt. eigenvalues -- 0.08096 0.10689 0.11134 0.11302 0.11419 Alpha virt. eigenvalues -- 0.11760 0.12692 0.13333 0.13534 0.13886 Alpha virt. eigenvalues -- 0.14393 0.14753 0.15125 0.15291 0.15524 Alpha virt. eigenvalues -- 0.15881 0.15966 0.16914 0.17490 0.18700 Alpha virt. eigenvalues -- 0.20276 0.23299 0.23704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157987 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163284 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.035378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863237 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.052090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862908 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.145825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898246 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909073 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145194 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.910653 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898138 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.273392 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265563 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264035 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.227439 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.846638 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201744 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847073 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.666925 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.665924 Mulliken charges: 1 1 C -0.157987 2 H 0.150176 3 C -0.163284 4 H 0.150570 5 C -0.035378 6 H 0.136763 7 C -0.052090 8 H 0.137092 9 C -0.145825 10 H 0.101754 11 H 0.090927 12 C -0.145194 13 H 0.089347 14 H 0.101862 15 O -0.273392 16 O -0.265563 17 O -0.264035 18 C -0.227439 19 H 0.153362 20 C -0.201744 21 H 0.152927 22 C 0.333075 23 C 0.334076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007810 3 C -0.012714 5 C 0.101384 7 C 0.085002 9 C 0.046857 12 C 0.046015 15 O -0.273392 16 O -0.265563 17 O -0.264035 18 C -0.074077 20 C -0.048817 22 C 0.333075 23 C 0.334076 APT charges: 1 1 C -0.157987 2 H 0.150176 3 C -0.163284 4 H 0.150570 5 C -0.035378 6 H 0.136763 7 C -0.052090 8 H 0.137092 9 C -0.145825 10 H 0.101754 11 H 0.090927 12 C -0.145194 13 H 0.089347 14 H 0.101862 15 O -0.273392 16 O -0.265563 17 O -0.264035 18 C -0.227439 19 H 0.153362 20 C -0.201744 21 H 0.152927 22 C 0.333075 23 C 0.334076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007810 3 C -0.012714 5 C 0.101384 7 C 0.085002 9 C 0.046857 12 C 0.046015 15 O -0.273392 16 O -0.265563 17 O -0.264035 18 C -0.074077 20 C -0.048817 22 C 0.333075 23 C 0.334076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7223 Y= -0.0065 Z= -1.5036 Tot= 6.8884 N-N= 4.696242252801D+02 E-N=-8.410114570948D+02 KE=-4.725707158170D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.593 0.682 107.718 8.334 0.093 60.399 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 -0.004372498 0.107038653 0.003988764 2 1 0.019430265 -0.009398939 0.014249055 3 6 -0.017582191 -0.102778199 0.003306819 4 1 0.020554991 0.006767041 0.014230945 5 6 0.020522664 -0.045907562 -0.050034424 6 1 0.001771988 0.032115421 -0.002176559 7 6 0.021323013 0.006188134 -0.041474766 8 1 0.002727117 0.007959349 -0.010950221 9 6 -0.008971038 -0.001714510 0.005153407 10 1 0.003815933 -0.000085062 -0.001023669 11 1 -0.014017796 -0.001791293 0.002803468 12 6 -0.007610774 0.004342384 0.004000643 13 1 -0.013796656 0.003864124 0.002829934 14 1 0.003826451 -0.000387737 -0.001038655 15 8 0.044071793 -0.002956029 0.013510313 16 8 0.003017000 0.005969078 0.006522272 17 8 0.002307034 -0.006131288 0.006313026 18 6 -0.054903437 0.074185524 0.048163279 19 1 -0.016555790 0.020650987 -0.016336633 20 6 -0.066268962 -0.074092049 0.048737878 21 1 -0.019181235 -0.018291163 -0.016748384 22 6 0.039012625 -0.020898632 -0.017137848 23 6 0.040879502 0.015351768 -0.016888644 ------------------------------------------------------------------- Cartesian Forces: Max 0.107038653 RMS 0.030607024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081624291 RMS 0.014511786 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05444 -0.00267 0.00200 0.00535 0.00942 Eigenvalues --- 0.01093 0.01328 0.01439 0.01851 0.02185 Eigenvalues --- 0.02269 0.02646 0.02923 0.03169 0.03327 Eigenvalues --- 0.03531 0.03722 0.04079 0.04123 0.04187 Eigenvalues --- 0.04495 0.04583 0.04864 0.05026 0.06224 Eigenvalues --- 0.06344 0.07387 0.07622 0.08051 0.08125 Eigenvalues --- 0.08740 0.10204 0.10339 0.10631 0.12388 Eigenvalues --- 0.13699 0.15862 0.17258 0.18258 0.27973 Eigenvalues --- 0.31501 0.32245 0.32426 0.32492 0.33830 Eigenvalues --- 0.35606 0.37841 0.39733 0.40354 0.40625 Eigenvalues --- 0.41258 0.41670 0.41923 0.43121 0.44174 Eigenvalues --- 0.45429 0.49212 0.49773 0.54930 0.60877 Eigenvalues --- 0.73154 1.19512 1.20739 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D71 D15 1 -0.60996 -0.53074 0.12846 -0.12545 0.12412 D12 D6 D9 D35 D19 1 0.12406 -0.12255 -0.11987 0.11843 -0.11545 RFO step: Lambda0=4.006680787D-02 Lambda=-6.99626544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03093750 RMS(Int)= 0.00358937 Iteration 2 RMS(Cart)= 0.00553004 RMS(Int)= 0.00055560 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00055557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00942 0.02314 0.00000 0.02259 0.02259 2.03201 R2 2.74010 -0.08162 0.00000 -0.05406 -0.05412 2.68598 R3 2.68465 0.02512 0.00000 -0.01552 -0.01548 2.66917 R4 2.00947 0.02319 0.00000 0.02183 0.02183 2.03129 R5 2.68436 0.02358 0.00000 0.00001 -0.00008 2.68428 R6 2.00309 0.03187 0.00000 0.02681 0.02681 2.02990 R7 2.81113 0.01592 0.00000 0.00782 0.00768 2.81881 R8 3.77945 -0.03627 0.00000 -0.02951 -0.02909 3.75037 R9 2.11307 -0.00824 0.00000 -0.01325 -0.01325 2.09983 R10 2.81108 0.01658 0.00000 -0.00394 -0.00366 2.80742 R11 3.77945 -0.04289 0.00000 0.24651 0.24603 4.02549 R12 2.11517 -0.00096 0.00000 -0.00091 -0.00091 2.11426 R13 2.11513 0.00792 0.00000 0.00648 0.00648 2.12161 R14 2.88444 -0.00480 0.00000 -0.00228 -0.00213 2.88232 R15 2.11527 0.00785 0.00000 0.00870 0.00870 2.12397 R16 2.11505 -0.00097 0.00000 -0.00071 -0.00071 2.11435 R17 2.64159 0.03007 0.00000 0.01438 0.01419 2.65578 R18 2.64169 0.03011 0.00000 0.00549 0.00500 2.64669 R19 2.30496 0.00641 0.00000 0.00058 0.00058 2.30554 R20 2.30499 0.00617 0.00000 0.00078 0.00078 2.30577 R21 2.01496 0.03044 0.00000 0.02180 0.02180 2.03676 R22 2.63214 0.06588 0.00000 0.01909 0.01944 2.65158 R23 2.71147 0.06173 0.00000 0.03842 0.03832 2.74980 R24 2.01482 0.03063 0.00000 0.01193 0.01193 2.02675 R25 2.71187 0.06229 0.00000 0.02094 0.02129 2.73316 A1 2.15954 -0.01101 0.00000 -0.01837 -0.01854 2.14100 A2 2.07371 0.00287 0.00000 0.00885 0.00877 2.08248 A3 2.04017 0.00879 0.00000 0.01285 0.01282 2.05299 A4 2.15933 -0.01017 0.00000 -0.01507 -0.01520 2.14414 A5 2.04029 0.00755 0.00000 0.01015 0.00994 2.05022 A6 2.07363 0.00322 0.00000 0.00891 0.00881 2.08244 A7 2.07657 0.00220 0.00000 -0.00546 -0.00534 2.07123 A8 2.00158 -0.00172 0.00000 0.01238 0.01170 2.01328 A9 1.75933 0.00132 0.00000 0.00884 0.00937 1.76870 A10 2.07690 -0.00161 0.00000 -0.01203 -0.01165 2.06525 A11 1.71928 -0.00447 0.00000 -0.00722 -0.00742 1.71186 A12 1.70974 0.00548 0.00000 0.00843 0.00821 1.71794 A13 2.00474 0.00455 0.00000 0.02855 0.02617 2.03091 A14 2.00122 -0.00295 0.00000 0.03513 0.03314 2.03436 A15 1.75941 0.00231 0.00000 -0.03430 -0.03361 1.72580 A16 2.01601 0.00005 0.00000 0.02001 0.01719 2.03319 A17 1.92625 -0.01136 0.00000 -0.03086 -0.03018 1.89607 A18 1.71007 0.00680 0.00000 -0.04838 -0.04791 1.66216 A19 1.98215 -0.00321 0.00000 -0.01150 -0.01128 1.97087 A20 1.75122 0.01191 0.00000 0.02377 0.02394 1.77516 A21 1.98925 -0.00579 0.00000 -0.00107 -0.00158 1.98767 A22 1.87862 -0.00194 0.00000 -0.00329 -0.00331 1.87531 A23 1.92714 0.00681 0.00000 0.00778 0.00790 1.93504 A24 1.92465 -0.00789 0.00000 -0.01562 -0.01550 1.90914 A25 1.98921 -0.00545 0.00000 -0.00099 -0.00104 1.98818 A26 1.75115 0.01190 0.00000 0.01650 0.01655 1.76770 A27 1.98216 -0.00322 0.00000 -0.00483 -0.00483 1.97733 A28 1.92460 -0.00794 0.00000 -0.01469 -0.01455 1.91005 A29 1.92713 0.00648 0.00000 0.00840 0.00831 1.93545 A30 1.87878 -0.00186 0.00000 -0.00526 -0.00526 1.87352 A31 1.91335 -0.00015 0.00000 -0.00762 -0.00780 1.90554 A32 1.70562 -0.00117 0.00000 -0.01101 -0.01101 1.69461 A33 1.91297 -0.00792 0.00000 0.00882 0.00883 1.92180 A34 1.82986 0.01036 0.00000 -0.00276 -0.00302 1.82685 A35 2.04394 0.00921 0.00000 0.01534 0.01503 2.05897 A36 2.05925 0.00112 0.00000 0.00302 0.00294 2.06218 A37 1.88682 -0.01084 0.00000 -0.01368 -0.01312 1.87370 A38 1.91311 -0.00887 0.00000 -0.03633 -0.03678 1.87633 A39 1.70611 -0.00106 0.00000 -0.04965 -0.04805 1.65806 A40 1.83002 0.01079 0.00000 -0.01982 -0.01994 1.81008 A41 2.04349 0.00947 0.00000 0.04788 0.04547 2.08896 A42 1.88692 -0.01069 0.00000 0.00091 -0.00007 1.88686 A43 2.05897 0.00100 0.00000 0.03471 0.03221 2.09118 A44 2.02096 -0.00483 0.00000 -0.00249 -0.00296 2.01800 A45 1.86079 0.01103 0.00000 0.00868 0.00920 1.86999 A46 2.38590 -0.00477 0.00000 -0.00114 -0.00162 2.38429 A47 2.02111 -0.00478 0.00000 0.00286 0.00278 2.02389 A48 1.86101 0.01136 0.00000 0.01316 0.01306 1.87407 A49 2.38557 -0.00516 0.00000 -0.01129 -0.01143 2.37414 D1 -0.00072 -0.00019 0.00000 -0.01795 -0.01793 -0.01865 D2 -2.98915 -0.00523 0.00000 -0.04948 -0.04890 -3.03805 D3 2.98911 0.00518 0.00000 0.00879 0.00860 2.99771 D4 0.00068 0.00014 0.00000 -0.02273 -0.02236 -0.02169 D5 -0.14552 -0.00015 0.00000 -0.02256 -0.02294 -0.16846 D6 2.25100 0.00181 0.00000 0.08492 0.08593 2.33693 D7 -2.21577 0.00987 0.00000 0.02267 0.02267 -2.19310 D8 3.14007 -0.00395 0.00000 -0.04544 -0.04606 3.09401 D9 -0.74659 -0.00199 0.00000 0.06205 0.06281 -0.68378 D10 1.06982 0.00607 0.00000 -0.00021 -0.00045 1.06937 D11 -2.92301 -0.00022 0.00000 -0.03490 -0.03514 -2.95815 D12 0.74543 0.00247 0.00000 -0.02181 -0.02185 0.72358 D13 -1.07067 -0.00395 0.00000 -0.03992 -0.04006 -1.11074 D14 0.36391 -0.00374 0.00000 -0.06260 -0.06276 0.30115 D15 -2.25083 -0.00105 0.00000 -0.04951 -0.04947 -2.30030 D16 2.21625 -0.00747 0.00000 -0.06762 -0.06769 2.14856 D17 -2.95120 0.00168 0.00000 0.02284 0.02255 -2.92865 D18 1.33259 -0.00148 0.00000 0.01788 0.01758 1.35018 D19 -0.72366 0.00325 0.00000 0.02254 0.02222 -0.70144 D20 0.71735 0.00314 0.00000 0.03381 0.03379 0.75114 D21 -1.28204 -0.00003 0.00000 0.02885 0.02882 -1.25321 D22 2.94490 0.00470 0.00000 0.03351 0.03346 2.97835 D23 -1.10437 0.00554 0.00000 0.04064 0.04093 -1.06344 D24 -3.10376 0.00237 0.00000 0.03568 0.03596 -3.06780 D25 1.12318 0.00710 0.00000 0.04035 0.04059 1.16377 D26 3.11700 0.00030 0.00000 0.03322 0.03298 -3.13320 D27 0.97995 -0.00644 0.00000 0.01806 0.01820 0.99815 D28 -1.04167 0.00440 0.00000 0.03125 0.03091 -1.01075 D29 -1.04002 0.00161 0.00000 0.02775 0.02769 -1.01233 D30 3.10611 -0.00513 0.00000 0.01259 0.01291 3.11901 D31 1.08449 0.00570 0.00000 0.02578 0.02562 1.11011 D32 1.07278 0.00021 0.00000 0.01556 0.01575 1.08854 D33 -1.06427 -0.00653 0.00000 0.00041 0.00097 -1.06330 D34 -3.08589 0.00431 0.00000 0.01360 0.01369 -3.07220 D35 0.72451 -0.00424 0.00000 -0.06883 -0.06931 0.65521 D36 -1.33163 0.00041 0.00000 -0.06095 -0.06158 -1.39321 D37 2.95202 -0.00284 0.00000 -0.06219 -0.06283 2.88920 D38 3.11613 -0.00032 0.00000 0.04315 0.04364 -3.12342 D39 1.05999 0.00432 0.00000 0.05103 0.05136 1.11135 D40 -0.93955 0.00108 0.00000 0.04979 0.05011 -0.88943 D41 -1.12248 -0.00956 0.00000 -0.01460 -0.01402 -1.13650 D42 3.10457 -0.00491 0.00000 -0.00672 -0.00630 3.09827 D43 1.10503 -0.00816 0.00000 -0.00796 -0.00754 1.09749 D44 -0.98037 0.00668 0.00000 0.01770 0.01728 -0.96309 D45 -3.11722 -0.00004 0.00000 0.00293 0.00226 -3.11496 D46 1.04151 -0.00420 0.00000 -0.00862 -0.00869 1.03282 D47 -3.10675 0.00529 0.00000 0.01768 0.01779 -3.08896 D48 1.03958 -0.00143 0.00000 0.00292 0.00278 1.04236 D49 -1.08487 -0.00559 0.00000 -0.00863 -0.00818 -1.09305 D50 1.06359 0.00611 0.00000 0.03197 0.03202 1.09561 D51 -1.07326 -0.00061 0.00000 0.01720 0.01700 -1.05626 D52 3.08547 -0.00477 0.00000 0.00566 0.00605 3.09152 D53 -0.00041 0.00001 0.00000 0.02806 0.02797 0.02755 D54 1.95318 0.00661 0.00000 0.03868 0.03868 1.99185 D55 -2.25594 0.00337 0.00000 0.02820 0.02821 -2.22773 D56 2.25514 -0.00333 0.00000 0.01809 0.01797 2.27311 D57 -2.07445 0.00326 0.00000 0.02871 0.02868 -2.04578 D58 -0.00039 0.00002 0.00000 0.01823 0.01821 0.01782 D59 -1.95414 -0.00643 0.00000 0.00908 0.00906 -1.94508 D60 -0.00055 0.00017 0.00000 0.01970 0.01977 0.01922 D61 2.07352 -0.00307 0.00000 0.00922 0.00930 2.08282 D62 -3.13275 0.00358 0.00000 0.02233 0.02242 -3.11033 D63 0.16548 -0.00316 0.00000 -0.00274 -0.00259 0.16290 D64 3.13262 -0.00339 0.00000 -0.01003 -0.01034 3.12229 D65 -0.16547 0.00321 0.00000 0.01238 0.01252 -0.15296 D66 0.00037 0.00023 0.00000 -0.01914 -0.01876 -0.01839 D67 1.92135 -0.00172 0.00000 -0.07899 -0.07991 1.84143 D68 -1.98507 -0.00223 0.00000 0.02244 0.02266 -1.96240 D69 -1.92016 0.00184 0.00000 -0.01993 -0.01953 -1.93969 D70 0.00082 -0.00012 0.00000 -0.07978 -0.08068 -0.07986 D71 2.37759 -0.00062 0.00000 0.02165 0.02189 2.39948 D72 1.98550 0.00261 0.00000 -0.02515 -0.02484 1.96066 D73 -2.37671 0.00065 0.00000 -0.08500 -0.08600 -2.46271 D74 0.00006 0.00014 0.00000 0.01643 0.01658 0.01664 D75 2.13964 -0.01130 0.00000 -0.01485 -0.01490 2.12474 D76 -1.20796 -0.00190 0.00000 0.01762 0.01768 -1.19028 D77 -2.26984 -0.00560 0.00000 -0.02866 -0.02892 -2.29875 D78 0.66576 0.00380 0.00000 0.00381 0.00366 0.66942 D79 0.09998 -0.00237 0.00000 -0.01728 -0.01752 0.08247 D80 3.03558 0.00703 0.00000 0.01519 0.01506 3.05064 D81 -2.14002 0.01189 0.00000 0.04242 0.04238 -2.09764 D82 1.20784 0.00239 0.00000 0.00920 0.00924 1.21709 D83 -0.10008 0.00215 0.00000 -0.00885 -0.00919 -0.10927 D84 -3.03541 -0.00735 0.00000 -0.04207 -0.04233 -3.07773 D85 2.26889 0.00583 0.00000 0.10007 0.10020 2.36909 D86 -0.66644 -0.00366 0.00000 0.06685 0.06706 -0.59937 Item Value Threshold Converged? Maximum Force 0.081624 0.000450 NO RMS Force 0.014512 0.000300 NO Maximum Displacement 0.137121 0.001800 NO RMS Displacement 0.032697 0.001200 NO Predicted change in Energy=-1.006967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235015 0.607200 -0.003789 2 1 0 0.231943 -0.001356 0.749781 3 6 0 -0.131639 2.024727 -0.017926 4 1 0 0.404777 2.577736 0.731660 5 6 0 -0.896415 2.727827 -0.986672 6 1 0 -0.707738 3.775405 -1.131026 7 6 0 -1.109805 0.004942 -0.934957 8 1 0 -1.139288 -1.105844 -0.937285 9 6 0 -2.285074 2.223687 -1.192811 10 1 0 -2.774512 2.654298 -2.102084 11 1 0 -2.814777 2.641716 -0.295512 12 6 0 -2.397554 0.702609 -1.184033 13 1 0 -2.999916 0.377238 -0.292645 14 1 0 -2.929554 0.336570 -2.097733 15 8 0 2.046939 1.215597 -2.680162 16 8 0 1.973902 3.435501 -2.567106 17 8 0 1.676513 -0.977446 -2.698079 18 6 0 -0.092255 2.064182 -2.675332 19 1 0 -0.706570 2.638044 -3.349843 20 6 0 -0.179969 0.665009 -2.734249 21 1 0 -0.897781 0.204685 -3.384730 22 6 0 1.159418 0.126472 -2.645477 23 6 0 1.318170 2.406669 -2.571382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075295 0.000000 3 C 1.421361 2.196947 0.000000 4 H 2.198461 2.584941 1.074914 0.000000 5 C 2.429108 3.425916 1.420459 2.160623 0.000000 6 H 3.395828 4.322541 2.153081 2.478245 1.074177 7 C 1.412461 2.153758 2.424311 3.419187 2.731723 8 H 2.150266 2.438516 3.414828 4.328773 3.841674 9 C 2.868718 3.880703 2.461143 3.326295 1.491651 10 H 3.878466 4.921830 3.424158 4.259559 2.185589 11 H 3.298413 4.166649 2.767121 3.380044 2.040889 12 C 2.465493 3.339081 2.870919 3.878021 2.528612 13 H 2.789444 3.416854 3.319142 4.181307 3.229808 14 H 3.423212 4.268207 3.873474 4.913863 3.329597 15 O 3.569374 4.066902 3.533892 4.024009 3.717268 16 O 4.410124 5.084108 3.594706 3.752302 3.352208 17 O 3.663911 3.863583 4.411992 5.100955 4.824720 18 C 3.046361 4.012849 2.657992 3.481145 1.984609 19 H 3.942431 4.965295 3.436332 4.230531 2.372483 20 C 2.731626 3.571019 3.038022 4.001622 2.796880 21 H 3.468722 4.291027 3.903190 4.926732 3.480937 22 C 3.025567 3.521978 3.489158 4.240664 3.707442 23 C 3.499001 4.243654 2.961075 3.431273 2.742050 6 7 8 9 10 6 H 0.000000 7 C 3.796905 0.000000 8 H 4.904117 1.111180 0.000000 9 C 2.213511 2.523999 3.530424 0.000000 10 H 2.543892 3.339539 4.262556 1.118818 0.000000 11 H 2.534353 3.204433 4.154918 1.122710 1.807064 12 C 3.507187 1.485623 2.216895 1.525256 2.189522 13 H 4.183838 2.030686 2.465163 2.175011 2.917170 14 H 4.206729 2.184836 2.575315 2.189851 2.322912 15 O 4.067023 3.804794 4.310307 4.689861 5.064625 16 O 3.060891 4.893046 5.742133 4.636384 4.834663 17 O 5.543455 3.440531 3.323495 5.311050 5.775501 18 C 2.385788 2.881802 3.763795 2.651748 2.805594 19 H 2.493338 3.595483 4.474861 2.704838 2.415275 20 C 3.538845 2.130196 2.699128 3.039239 3.329949 21 H 4.226740 2.467030 2.786718 3.287165 3.341841 22 C 4.369730 2.844296 3.117783 4.286382 4.707546 23 C 2.837669 3.786984 4.587715 3.862293 4.126938 11 12 13 14 15 11 H 0.000000 12 C 2.173403 0.000000 13 H 2.272036 1.123957 0.000000 14 H 2.928288 1.118863 1.806917 0.000000 15 O 5.599701 4.717529 5.645691 5.086983 0.000000 16 O 5.359261 5.337717 6.266180 5.819585 2.223981 17 O 6.248388 4.659715 5.430495 4.827309 2.224180 18 C 3.661860 3.064679 4.120373 3.371725 2.301362 19 H 3.711264 3.360962 4.440398 3.436018 3.170748 20 C 4.098416 2.705969 3.741168 2.841345 2.294601 21 H 4.376900 2.709301 3.742958 2.408703 3.192137 22 C 5.257662 3.888419 4.785265 4.130842 1.405379 23 C 4.723990 4.316847 5.287448 4.748980 1.400568 16 17 18 19 20 16 O 0.000000 17 O 4.424895 0.000000 18 C 2.482184 3.518602 0.000000 19 H 2.904057 4.379002 1.077806 0.000000 20 C 3.513222 2.479011 1.403157 2.132870 0.000000 21 H 4.399233 2.914776 2.147055 2.441109 1.072510 22 C 3.408695 1.220160 2.307010 3.207186 1.446326 23 C 1.220040 3.405393 1.455130 2.181538 2.303113 21 22 23 21 H 0.000000 22 C 2.187391 0.000000 23 C 3.228112 2.286918 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 1.040083 0.686076 1.454018 2 1 0 0.969711 1.250872 2.366329 3 6 0 0.986315 -0.733965 1.424670 4 1 0 0.888904 -1.332242 2.312372 5 6 0 1.218884 -1.372820 0.177482 6 1 0 1.016715 -2.424281 0.091378 7 6 0 1.346883 1.354981 0.248412 8 1 0 1.337353 2.465547 0.284080 9 6 0 2.325536 -0.795554 -0.639287 10 1 0 2.336028 -1.177489 -1.690842 11 1 0 3.231216 -1.210345 -0.121435 12 6 0 2.381553 0.728466 -0.614149 13 1 0 3.325297 1.059653 -0.101371 14 1 0 2.402719 1.144152 -1.652712 15 8 0 -2.220890 0.036286 0.156229 16 8 0 -2.034261 -2.179513 0.117606 17 8 0 -1.971664 2.244647 0.066764 18 6 0 -0.312391 -0.705571 -0.894269 19 1 0 -0.075945 -1.230533 -1.805408 20 6 0 -0.306603 0.697289 -0.922553 21 1 0 0.000276 1.209372 -1.813549 22 6 0 -1.458063 1.166582 -0.183796 23 6 0 -1.491824 -1.119829 -0.149467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666167 0.8422201 0.6400939 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 468.1017404476 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001824 0.001441 0.006617 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.353059094202E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.005447947 0.070145942 0.004360838 2 1 0.015685737 -0.006627206 0.007227830 3 6 -0.015141043 -0.065648796 0.006713666 4 1 0.016582405 0.004661629 0.007130751 5 6 0.018076732 -0.033598680 -0.042471951 6 1 -0.000112412 0.021761976 -0.000233450 7 6 0.016910425 0.004424949 -0.032766495 8 1 0.001936660 0.005186786 -0.009410667 9 6 -0.005874551 -0.000113637 0.006560872 10 1 0.003161395 -0.000609175 -0.001212641 11 1 -0.010479292 -0.001023557 0.000777653 12 6 -0.004686139 0.002970776 0.004962374 13 1 -0.010516569 0.002962567 0.000436933 14 1 0.003418684 -0.000096446 -0.001188798 15 8 0.028195147 -0.002249308 0.013362712 16 8 0.001521901 0.003808790 0.005505105 17 8 0.001063214 -0.004086833 0.005153920 18 6 -0.038856676 0.050462304 0.037594930 19 1 -0.010394077 0.015021030 -0.009784540 20 6 -0.045635285 -0.050288130 0.036181362 21 1 -0.013466381 -0.013561068 -0.009136621 22 6 0.026373973 -0.012032135 -0.015095774 23 6 0.027684097 0.008528220 -0.014668008 ------------------------------------------------------------------- Cartesian Forces: Max 0.070145942 RMS 0.021306771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052570119 RMS 0.009851906 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.05422 -0.00108 0.00200 0.00539 0.00943 Eigenvalues --- 0.01092 0.01328 0.01428 0.01848 0.02186 Eigenvalues --- 0.02268 0.02645 0.02920 0.03157 0.03325 Eigenvalues --- 0.03548 0.03720 0.04073 0.04123 0.04183 Eigenvalues --- 0.04474 0.04578 0.04856 0.05027 0.06211 Eigenvalues --- 0.06344 0.07382 0.07607 0.08047 0.08124 Eigenvalues --- 0.08729 0.10205 0.10321 0.10623 0.12380 Eigenvalues --- 0.13689 0.15850 0.17247 0.18242 0.27962 Eigenvalues --- 0.31540 0.32245 0.32429 0.32493 0.33833 Eigenvalues --- 0.35797 0.37855 0.39731 0.40357 0.40612 Eigenvalues --- 0.41254 0.41703 0.41924 0.43111 0.44196 Eigenvalues --- 0.45414 0.49210 0.49768 0.54922 0.60877 Eigenvalues --- 0.73103 1.19512 1.20739 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D12 D15 1 0.59601 0.54061 -0.13061 -0.12684 -0.12681 D71 D6 D9 D35 D19 1 0.12655 0.12633 0.12250 -0.12036 0.11638 RFO step: Lambda0=2.770648251D-02 Lambda=-4.20747867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.03567875 RMS(Int)= 0.00359288 Iteration 2 RMS(Cart)= 0.00538435 RMS(Int)= 0.00065127 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00065125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03201 0.01563 0.00000 0.01718 0.01718 2.04920 R2 2.68598 -0.05257 0.00000 -0.03605 -0.03604 2.64994 R3 2.66917 0.01719 0.00000 -0.00196 -0.00201 2.66716 R4 2.03129 0.01565 0.00000 0.01786 0.01786 2.04915 R5 2.68428 0.01567 0.00000 -0.02034 -0.02028 2.66399 R6 2.02990 0.02123 0.00000 0.01571 0.01571 2.04561 R7 2.81881 0.01067 0.00000 -0.00779 -0.00750 2.81131 R8 3.75037 -0.02972 0.00000 0.24568 0.24515 3.99551 R9 2.09983 -0.00522 0.00000 -0.00580 -0.00580 2.09403 R10 2.80742 0.01127 0.00000 0.00597 0.00577 2.81319 R11 4.02549 -0.03560 0.00000 -0.04341 -0.04295 3.98253 R12 2.11426 -0.00063 0.00000 0.00038 0.00038 2.11464 R13 2.12161 0.00518 0.00000 0.00626 0.00626 2.12788 R14 2.88232 -0.00289 0.00000 -0.00208 -0.00196 2.88035 R15 2.12397 0.00513 0.00000 0.00392 0.00392 2.12789 R16 2.11435 -0.00062 0.00000 0.00003 0.00003 2.11438 R17 2.65578 0.01886 0.00000 0.00158 0.00092 2.65670 R18 2.64669 0.01881 0.00000 0.01049 0.01025 2.65694 R19 2.30554 0.00405 0.00000 0.00093 0.00093 2.30647 R20 2.30577 0.00393 0.00000 0.00050 0.00050 2.30627 R21 2.03676 0.02005 0.00000 0.00617 0.00617 2.04293 R22 2.65158 0.04414 0.00000 0.01131 0.01173 2.66331 R23 2.74980 0.04038 0.00000 0.01204 0.01253 2.76233 R24 2.02675 0.02037 0.00000 0.01698 0.01698 2.04373 R25 2.73316 0.04051 0.00000 0.03099 0.03083 2.76399 A1 2.14100 -0.00674 0.00000 -0.01068 -0.01115 2.12984 A2 2.08248 0.00188 0.00000 0.00887 0.00841 2.09089 A3 2.05299 0.00537 0.00000 0.00729 0.00707 2.06007 A4 2.14414 -0.00610 0.00000 -0.01240 -0.01281 2.13133 A5 2.05022 0.00442 0.00000 0.00671 0.00675 2.05697 A6 2.08244 0.00216 0.00000 0.00996 0.00962 2.09206 A7 2.07123 0.00105 0.00000 0.01686 0.01411 2.08534 A8 2.01328 -0.00050 0.00000 0.03845 0.03641 2.04969 A9 1.76870 0.00085 0.00000 -0.03374 -0.03298 1.73572 A10 2.06525 -0.00141 0.00000 0.00876 0.00546 2.07072 A11 1.71186 -0.00236 0.00000 -0.03659 -0.03624 1.67562 A12 1.71794 0.00315 0.00000 -0.04917 -0.04859 1.66935 A13 2.03091 0.00303 0.00000 0.00667 0.00659 2.03751 A14 2.03436 -0.00156 0.00000 0.01281 0.01208 2.04644 A15 1.72580 0.00171 0.00000 0.00924 0.00974 1.73554 A16 2.03319 0.00011 0.00000 -0.00262 -0.00249 2.03071 A17 1.89607 -0.00843 0.00000 -0.04404 -0.04429 1.85177 A18 1.66216 0.00415 0.00000 0.00977 0.00959 1.67175 A19 1.97087 -0.00267 0.00000 -0.00751 -0.00760 1.96327 A20 1.77516 0.00908 0.00000 0.02072 0.02078 1.79594 A21 1.98767 -0.00398 0.00000 -0.00190 -0.00177 1.98591 A22 1.87531 -0.00142 0.00000 -0.00552 -0.00548 1.86983 A23 1.93504 0.00415 0.00000 0.00453 0.00441 1.93945 A24 1.90914 -0.00502 0.00000 -0.00991 -0.00989 1.89925 A25 1.98818 -0.00385 0.00000 -0.00201 -0.00245 1.98573 A26 1.76770 0.00916 0.00000 0.02628 0.02637 1.79407 A27 1.97733 -0.00269 0.00000 -0.01236 -0.01214 1.96519 A28 1.91005 -0.00513 0.00000 -0.01051 -0.01045 1.89960 A29 1.93545 0.00408 0.00000 0.00306 0.00311 1.93855 A30 1.87352 -0.00142 0.00000 -0.00307 -0.00306 1.87046 A31 1.90554 -0.00024 0.00000 -0.00693 -0.00716 1.89838 A32 1.69461 -0.00113 0.00000 -0.05263 -0.05067 1.64394 A33 1.92180 -0.00486 0.00000 -0.03593 -0.03648 1.88532 A34 1.82685 0.00656 0.00000 -0.03084 -0.03092 1.79592 A35 2.05897 0.00641 0.00000 0.05159 0.04871 2.10769 A36 2.06218 0.00096 0.00000 0.03878 0.03541 2.09759 A37 1.87370 -0.00743 0.00000 0.00302 0.00168 1.87538 A38 1.87633 -0.00518 0.00000 0.01347 0.01341 1.88974 A39 1.65806 -0.00102 0.00000 -0.01475 -0.01472 1.64334 A40 1.81008 0.00643 0.00000 -0.01170 -0.01200 1.79808 A41 2.08896 0.00648 0.00000 0.01812 0.01772 2.10668 A42 1.88686 -0.00729 0.00000 -0.01259 -0.01183 1.87503 A43 2.09118 0.00101 0.00000 0.00421 0.00390 2.09508 A44 2.01800 -0.00316 0.00000 0.00396 0.00382 2.02182 A45 1.86999 0.00771 0.00000 0.01219 0.01200 1.88199 A46 2.38429 -0.00361 0.00000 -0.01118 -0.01138 2.37290 A47 2.02389 -0.00306 0.00000 -0.00096 -0.00162 2.02227 A48 1.87407 0.00795 0.00000 0.00772 0.00843 1.88250 A49 2.37414 -0.00392 0.00000 -0.00147 -0.00216 2.37199 D1 -0.01865 -0.00015 0.00000 0.01677 0.01676 -0.00189 D2 -3.03805 -0.00488 0.00000 -0.02471 -0.02455 -3.06260 D3 2.99771 0.00483 0.00000 0.06832 0.06772 3.06543 D4 -0.02169 0.00010 0.00000 0.02684 0.02642 0.00473 D5 -0.16846 0.00033 0.00000 0.04234 0.04244 -0.12603 D6 2.33693 0.00275 0.00000 0.06686 0.06680 2.40373 D7 -2.19310 0.00804 0.00000 0.08623 0.08637 -2.10673 D8 3.09401 -0.00382 0.00000 -0.00596 -0.00589 3.08812 D9 -0.68378 -0.00140 0.00000 0.01855 0.01848 -0.66531 D10 1.06937 0.00389 0.00000 0.03793 0.03804 1.10741 D11 -2.95815 -0.00010 0.00000 0.05871 0.05936 -2.89879 D12 0.72358 0.00193 0.00000 -0.06237 -0.06299 0.66060 D13 -1.11074 -0.00201 0.00000 -0.00003 0.00040 -1.11034 D14 0.30115 -0.00405 0.00000 0.02037 0.02065 0.32180 D15 -2.30030 -0.00202 0.00000 -0.10071 -0.10170 -2.40200 D16 2.14856 -0.00596 0.00000 -0.03837 -0.03831 2.11025 D17 -2.92865 0.00146 0.00000 0.06506 0.06567 -2.86299 D18 1.35018 -0.00086 0.00000 0.06303 0.06368 1.41386 D19 -0.70144 0.00143 0.00000 0.06310 0.06360 -0.63784 D20 0.75114 0.00269 0.00000 -0.05818 -0.05833 0.69281 D21 -1.25321 0.00037 0.00000 -0.06020 -0.06031 -1.31353 D22 2.97835 0.00266 0.00000 -0.06014 -0.06039 2.91796 D23 -1.06344 0.00399 0.00000 0.01131 0.01076 -1.05268 D24 -3.06780 0.00167 0.00000 0.00928 0.00878 -3.05902 D25 1.16377 0.00396 0.00000 0.00935 0.00870 1.17247 D26 -3.13320 0.00093 0.00000 -0.00186 -0.00133 -3.13453 D27 0.99815 -0.00386 0.00000 -0.01902 -0.01846 0.97969 D28 -1.01075 0.00355 0.00000 0.01028 0.01028 -1.00047 D29 -1.01233 0.00153 0.00000 -0.00554 -0.00551 -1.01785 D30 3.11901 -0.00326 0.00000 -0.02270 -0.02264 3.09637 D31 1.11011 0.00415 0.00000 0.00660 0.00610 1.11621 D32 1.08854 0.00026 0.00000 -0.01811 -0.01804 1.07050 D33 -1.06330 -0.00453 0.00000 -0.03527 -0.03516 -1.09846 D34 -3.07220 0.00287 0.00000 -0.00598 -0.00643 -3.07863 D35 0.65521 -0.00231 0.00000 -0.02105 -0.02070 0.63450 D36 -1.39321 -0.00001 0.00000 -0.02352 -0.02317 -1.41638 D37 2.88920 -0.00241 0.00000 -0.02964 -0.02926 2.85993 D38 -3.12342 0.00118 0.00000 0.00692 0.00688 -3.11654 D39 1.11135 0.00349 0.00000 0.00445 0.00441 1.11576 D40 -0.88943 0.00109 0.00000 -0.00167 -0.00168 -0.89112 D41 -1.13650 -0.00615 0.00000 -0.03940 -0.03968 -1.17618 D42 3.09827 -0.00385 0.00000 -0.04187 -0.04216 3.05612 D43 1.09749 -0.00625 0.00000 -0.04799 -0.04825 1.04924 D44 -0.96309 0.00432 0.00000 -0.02321 -0.02342 -0.98651 D45 -3.11496 -0.00071 0.00000 -0.04082 -0.04053 3.12770 D46 1.03282 -0.00308 0.00000 -0.03720 -0.03684 0.99598 D47 -3.08896 0.00338 0.00000 -0.01798 -0.01839 -3.10735 D48 1.04236 -0.00165 0.00000 -0.03559 -0.03550 1.00686 D49 -1.09305 -0.00402 0.00000 -0.03196 -0.03181 -1.12486 D50 1.09561 0.00397 0.00000 -0.00610 -0.00678 1.08883 D51 -1.05626 -0.00106 0.00000 -0.02371 -0.02389 -1.08014 D52 3.09152 -0.00343 0.00000 -0.02009 -0.02019 3.07132 D53 0.02755 0.00009 0.00000 -0.02565 -0.02545 0.00210 D54 1.99185 0.00597 0.00000 -0.00100 -0.00094 1.99091 D55 -2.22773 0.00351 0.00000 -0.00947 -0.00931 -2.23704 D56 2.27311 -0.00333 0.00000 -0.03366 -0.03359 2.23951 D57 -2.04578 0.00256 0.00000 -0.00902 -0.00908 -2.05486 D58 0.01782 0.00010 0.00000 -0.01748 -0.01745 0.00038 D59 -1.94508 -0.00568 0.00000 -0.04388 -0.04381 -1.98889 D60 0.01922 0.00020 0.00000 -0.01923 -0.01930 -0.00008 D61 2.08282 -0.00226 0.00000 -0.02770 -0.02766 2.05516 D62 -3.11033 0.00199 0.00000 0.00705 0.00746 -3.10286 D63 0.16290 -0.00340 0.00000 -0.02163 -0.02177 0.14113 D64 3.12229 -0.00205 0.00000 -0.01879 -0.01898 3.10331 D65 -0.15296 0.00345 0.00000 0.01277 0.01257 -0.14038 D66 -0.01839 0.00009 0.00000 0.02450 0.02401 0.00562 D67 1.84143 -0.00153 0.00000 0.02431 0.02386 1.86529 D68 -1.96240 -0.00144 0.00000 0.03745 0.03709 -1.92531 D69 -1.93969 0.00119 0.00000 0.08654 0.08753 -1.85216 D70 -0.07986 -0.00043 0.00000 0.08635 0.08737 0.00751 D71 2.39948 -0.00035 0.00000 0.09949 0.10061 2.50009 D72 1.96066 0.00142 0.00000 -0.02808 -0.02843 1.93222 D73 -2.46271 -0.00020 0.00000 -0.02826 -0.02859 -2.49129 D74 0.01664 -0.00012 0.00000 -0.01513 -0.01535 0.00129 D75 2.12474 -0.00804 0.00000 -0.05273 -0.05264 2.07210 D76 -1.19028 -0.00042 0.00000 -0.01142 -0.01139 -1.20167 D77 -2.29875 -0.00482 0.00000 -0.11947 -0.11980 -2.41855 D78 0.66942 0.00280 0.00000 -0.07815 -0.07856 0.59086 D79 0.08247 -0.00230 0.00000 0.00184 0.00221 0.08468 D80 3.05064 0.00532 0.00000 0.04316 0.04345 3.09409 D81 -2.09764 0.00811 0.00000 0.01759 0.01765 -2.07999 D82 1.21709 0.00059 0.00000 -0.02270 -0.02276 1.19433 D83 -0.10927 0.00225 0.00000 0.02218 0.02247 -0.08680 D84 -3.07773 -0.00527 0.00000 -0.01811 -0.01794 -3.09567 D85 2.36909 0.00477 0.00000 0.04153 0.04183 2.41091 D86 -0.59937 -0.00275 0.00000 0.00124 0.00142 -0.59795 Item Value Threshold Converged? Maximum Force 0.052570 0.000450 NO RMS Force 0.009852 0.000300 NO Maximum Displacement 0.167247 0.001800 NO RMS Displacement 0.036646 0.001200 NO Predicted change in Energy=-5.439085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223169 0.620911 -0.020701 2 1 0 0.304158 0.000754 0.695700 3 6 0 -0.128548 2.019916 -0.005071 4 1 0 0.474583 2.548815 0.724550 5 6 0 -0.926475 2.744272 -0.913887 6 1 0 -0.718317 3.792237 -1.087750 7 6 0 -1.105583 0.026060 -0.947817 8 1 0 -1.124900 -1.081476 -0.977860 9 6 0 -2.300511 2.237256 -1.174968 10 1 0 -2.753809 2.683867 -2.095436 11 1 0 -2.884077 2.627908 -0.294757 12 6 0 -2.400975 0.716494 -1.195627 13 1 0 -3.032313 0.381944 -0.325317 14 1 0 -2.907124 0.359414 -2.127401 15 8 0 2.057996 1.206115 -2.648641 16 8 0 1.964034 3.431064 -2.580320 17 8 0 1.684597 -0.989489 -2.609576 18 6 0 -0.099606 2.049921 -2.731736 19 1 0 -0.752489 2.650217 -3.349884 20 6 0 -0.189141 0.643447 -2.742358 21 1 0 -0.908223 0.140652 -3.374614 22 6 0 1.169649 0.116952 -2.616633 23 6 0 1.314046 2.398219 -2.601289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084388 0.000000 3 C 1.402289 2.180672 0.000000 4 H 2.181530 2.553917 1.084366 0.000000 5 C 2.408544 3.410589 1.409725 2.164635 0.000000 6 H 3.382466 4.312945 2.158968 2.500708 1.082492 7 C 1.411399 2.165447 2.412225 3.414386 2.724318 8 H 2.151138 2.452393 3.399657 4.316893 3.831424 9 C 2.874066 3.909685 2.476554 3.377334 1.487683 10 H 3.868391 4.933629 3.420884 4.288715 2.176891 11 H 3.344186 4.248269 2.836638 3.510818 2.056470 12 C 2.476374 3.377447 2.877544 3.913223 2.522976 13 H 2.835698 3.509959 3.349233 4.253924 3.218938 14 H 3.422014 4.290789 3.870664 4.935894 3.329134 15 O 3.528774 3.964020 3.525862 3.960866 3.779201 16 O 4.385484 5.025388 3.605849 3.730817 3.406424 17 O 3.596558 3.716321 4.373495 5.010003 4.861484 18 C 3.067092 4.013656 2.726984 3.538998 2.114334 19 H 3.934683 4.950041 3.460398 4.256407 2.444012 20 C 2.721963 3.532229 3.064486 4.011286 2.881047 21 H 3.456686 4.249340 3.936159 4.951217 3.582506 22 C 2.988776 3.425511 3.482362 4.190535 3.767743 23 C 3.490171 4.199744 2.994084 3.433451 2.826130 6 7 8 9 10 6 H 0.000000 7 C 3.788621 0.000000 8 H 4.891878 1.108112 0.000000 9 C 2.220115 2.523656 3.526315 0.000000 10 H 2.527280 3.331308 4.252073 1.119018 0.000000 11 H 2.583606 3.218562 4.161834 1.126024 1.806252 12 C 3.507588 1.488674 2.215511 1.524217 2.191964 13 H 4.191179 2.055832 2.491110 2.167862 2.917145 14 H 4.201907 2.179012 2.563968 2.191210 2.329723 15 O 4.102721 3.780683 4.260917 4.715034 5.063916 16 O 3.090828 4.866382 5.698457 4.646131 4.801193 17 O 5.563708 3.402630 3.250267 5.324572 5.784231 18 C 2.474097 2.879301 3.732688 2.702333 2.802063 19 H 2.534290 3.575025 4.437423 2.701327 2.362213 20 C 3.596197 2.107465 2.639026 3.074870 3.340560 21 H 4.312759 2.437504 2.699069 3.342553 3.392702 22 C 4.405635 2.823100 3.063783 4.314638 4.717438 23 C 2.892159 3.770374 4.548875 3.889129 4.109127 11 12 13 14 15 11 H 0.000000 12 C 2.167592 0.000000 13 H 2.251058 1.126033 0.000000 14 H 2.916364 1.118882 1.806568 0.000000 15 O 5.655647 4.715231 5.655823 5.063695 0.000000 16 O 5.419690 5.323492 6.272611 5.776535 2.227980 17 O 6.270305 4.647745 5.417370 4.809983 2.227472 18 C 3.745159 3.071475 4.144125 3.332446 2.318223 19 H 3.725314 3.331308 4.414823 3.374121 3.236665 20 C 4.146265 2.699986 3.740868 2.801121 2.318405 21 H 4.424473 2.703311 3.724002 2.366221 3.234300 22 C 5.303650 3.889482 4.793416 4.113176 1.405866 23 C 4.795528 4.313406 5.304361 4.711643 1.405992 16 17 18 19 20 16 O 0.000000 17 O 4.429473 0.000000 18 C 2.487789 3.526517 0.000000 19 H 2.929411 4.442399 1.081072 0.000000 20 C 3.526079 2.488977 1.409361 2.171077 0.000000 21 H 4.439322 2.930054 2.170821 2.514515 1.081494 22 C 3.408182 1.220423 2.315303 3.263389 1.462640 23 C 1.220530 3.407924 1.461760 2.212344 2.314886 21 22 23 21 H 0.000000 22 C 2.211933 0.000000 23 C 3.260847 2.285884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992132 0.706552 1.438610 2 1 0 0.832584 1.290271 2.338452 3 6 0 0.982374 -0.695654 1.450198 4 1 0 0.816679 -1.263514 2.359005 5 6 0 1.295622 -1.366477 0.250532 6 1 0 1.080327 -2.423414 0.159308 7 6 0 1.308734 1.357709 0.227079 8 1 0 1.259133 2.464709 0.228243 9 6 0 2.361918 -0.779478 -0.604832 10 1 0 2.352399 -1.192748 -1.644697 11 1 0 3.307354 -1.142179 -0.112362 12 6 0 2.368697 0.744653 -0.619555 13 1 0 3.317223 1.108753 -0.134086 14 1 0 2.362366 1.136842 -1.667431 15 8 0 -2.222925 0.009864 0.161785 16 8 0 -2.002389 -2.206434 0.104508 17 8 0 -1.979383 2.222968 0.094805 18 6 0 -0.317724 -0.707915 -0.946891 19 1 0 -0.002341 -1.265287 -1.817861 20 6 0 -0.310465 0.701420 -0.951432 21 1 0 0.004356 1.249194 -1.829190 22 6 0 -1.475723 1.148034 -0.188525 23 6 0 -1.487648 -1.137812 -0.183211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594617 0.8388206 0.6399389 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 467.3539330540 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.002797 0.003077 -0.006751 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.408485180766E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007867144 0.036375501 0.005129446 2 1 0.011974986 -0.004561084 0.002237579 3 6 -0.012152583 -0.033636409 0.005606371 4 1 0.012761787 0.002981995 0.002014747 5 6 0.014357229 -0.020876205 -0.030332862 6 1 -0.000882422 0.014182703 0.000224121 7 6 0.013051630 0.003767050 -0.021330844 8 1 0.001268674 0.003418411 -0.007591125 9 6 -0.003849449 0.000175474 0.006123341 10 1 0.002477010 -0.000736247 -0.001178691 11 1 -0.007264890 -0.000509536 -0.000672776 12 6 -0.002964868 0.001352619 0.005260260 13 1 -0.007314038 0.001791870 -0.000705758 14 1 0.002703598 0.000257138 -0.001166807 15 8 0.017040580 -0.001118265 0.011902943 16 8 0.000511141 0.002256293 0.003947079 17 8 0.000241835 -0.002235828 0.003821739 18 6 -0.025023876 0.026385976 0.023568839 19 1 -0.006906007 0.010646995 -0.004126533 20 6 -0.029915514 -0.027792251 0.024450894 21 1 -0.008188068 -0.009748127 -0.004228163 22 6 0.017766890 -0.007636866 -0.011478448 23 6 0.018173498 0.005258793 -0.011475352 ------------------------------------------------------------------- Cartesian Forces: Max 0.036375501 RMS 0.013038358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026365655 RMS 0.006033881 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.06080 0.00085 0.00200 0.00542 0.00950 Eigenvalues --- 0.01092 0.01328 0.01453 0.01845 0.02198 Eigenvalues --- 0.02266 0.02645 0.02916 0.03179 0.03355 Eigenvalues --- 0.03553 0.03728 0.04066 0.04127 0.04178 Eigenvalues --- 0.04429 0.04578 0.04845 0.05011 0.06201 Eigenvalues --- 0.06341 0.07381 0.07607 0.08046 0.08122 Eigenvalues --- 0.08750 0.10209 0.10286 0.10574 0.12366 Eigenvalues --- 0.13666 0.15825 0.17211 0.18215 0.27964 Eigenvalues --- 0.31587 0.32244 0.32432 0.32493 0.33832 Eigenvalues --- 0.36033 0.37886 0.39725 0.40357 0.40601 Eigenvalues --- 0.41248 0.41765 0.41924 0.43097 0.44202 Eigenvalues --- 0.45392 0.49206 0.49755 0.54902 0.60879 Eigenvalues --- 0.73036 1.19512 1.20736 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D12 1 0.56963 0.55528 0.13747 -0.13716 -0.13126 D6 D77 D73 D19 D9 1 0.12907 -0.12642 -0.12509 0.12074 0.11868 RFO step: Lambda0=1.253645020D-02 Lambda=-2.34779417D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05716822 RMS(Int)= 0.00343798 Iteration 2 RMS(Cart)= 0.00327672 RMS(Int)= 0.00106110 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00106106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04920 0.00991 0.00000 0.02618 0.02618 2.07538 R2 2.64994 -0.02637 0.00000 -0.01393 -0.01312 2.63682 R3 2.66716 0.00878 0.00000 -0.02540 -0.02486 2.64229 R4 2.04915 0.00991 0.00000 0.02618 0.02618 2.07533 R5 2.66399 0.00833 0.00000 -0.02726 -0.02703 2.63696 R6 2.04561 0.01352 0.00000 0.03116 0.03116 2.07677 R7 2.81131 0.00701 0.00000 0.00074 0.00040 2.81171 R8 3.99551 -0.02097 0.00000 0.14432 0.14423 4.13975 R9 2.09403 -0.00323 0.00000 -0.01121 -0.01121 2.08282 R10 2.81319 0.00739 0.00000 0.00250 0.00248 2.81567 R11 3.98253 -0.02501 0.00000 0.08660 0.08647 4.06901 R12 2.11464 -0.00033 0.00000 0.00250 0.00250 2.11714 R13 2.12788 0.00306 0.00000 0.00460 0.00460 2.13247 R14 2.88035 -0.00099 0.00000 -0.00136 -0.00180 2.87855 R15 2.12789 0.00302 0.00000 0.00410 0.00410 2.13200 R16 2.11438 -0.00033 0.00000 0.00250 0.00250 2.11688 R17 2.65670 0.01122 0.00000 0.00536 0.00444 2.66114 R18 2.65694 0.01124 0.00000 0.00722 0.00644 2.66338 R19 2.30647 0.00225 0.00000 0.00033 0.00033 2.30679 R20 2.30627 0.00215 0.00000 0.00018 0.00018 2.30644 R21 2.04293 0.01244 0.00000 0.01845 0.01845 2.06139 R22 2.66331 0.02504 0.00000 0.00538 0.00608 2.66939 R23 2.76233 0.02549 0.00000 0.03717 0.03759 2.79991 R24 2.04373 0.01245 0.00000 0.02009 0.02009 2.06382 R25 2.76399 0.02585 0.00000 0.04108 0.04128 2.80527 A1 2.12984 -0.00353 0.00000 -0.01733 -0.02020 2.10965 A2 2.09089 0.00107 0.00000 0.01938 0.01642 2.10732 A3 2.06007 0.00274 0.00000 0.00594 0.00509 2.06515 A4 2.13133 -0.00314 0.00000 -0.01759 -0.02012 2.11121 A5 2.05697 0.00210 0.00000 0.00585 0.00488 2.06185 A6 2.09206 0.00133 0.00000 0.02005 0.01745 2.10951 A7 2.08534 0.00055 0.00000 0.01030 0.00924 2.09458 A8 2.04969 0.00003 0.00000 0.04074 0.03931 2.08900 A9 1.73572 0.00024 0.00000 -0.03113 -0.03007 1.70565 A10 2.07072 -0.00095 0.00000 -0.01696 -0.01847 2.05224 A11 1.67562 -0.00087 0.00000 -0.01904 -0.01964 1.65598 A12 1.66935 0.00152 0.00000 -0.03292 -0.03221 1.63714 A13 2.03751 0.00192 0.00000 0.03716 0.03352 2.07102 A14 2.04644 -0.00058 0.00000 0.03853 0.03682 2.08326 A15 1.73554 0.00097 0.00000 -0.02090 -0.01994 1.71560 A16 2.03071 0.00016 0.00000 0.00449 -0.00030 2.03040 A17 1.85177 -0.00572 0.00000 -0.08792 -0.08775 1.76403 A18 1.67175 0.00222 0.00000 -0.02342 -0.02303 1.64872 A19 1.96327 -0.00207 0.00000 -0.02580 -0.02562 1.93765 A20 1.79594 0.00642 0.00000 0.05146 0.05168 1.84762 A21 1.98591 -0.00246 0.00000 -0.00171 -0.00241 1.98350 A22 1.86983 -0.00099 0.00000 -0.00832 -0.00811 1.86172 A23 1.93945 0.00215 0.00000 -0.00242 -0.00265 1.93679 A24 1.89925 -0.00280 0.00000 -0.00943 -0.00964 1.88961 A25 1.98573 -0.00212 0.00000 -0.00246 -0.00284 1.98289 A26 1.79407 0.00633 0.00000 0.05134 0.05150 1.84557 A27 1.96519 -0.00213 0.00000 -0.02553 -0.02554 1.93965 A28 1.89960 -0.00280 0.00000 -0.00794 -0.00826 1.89134 A29 1.93855 0.00189 0.00000 -0.00362 -0.00396 1.93459 A30 1.87046 -0.00093 0.00000 -0.00772 -0.00746 1.86300 A31 1.89838 -0.00061 0.00000 -0.01165 -0.01219 1.88619 A32 1.64394 -0.00132 0.00000 -0.06860 -0.06675 1.57719 A33 1.88532 -0.00206 0.00000 -0.01520 -0.01536 1.86996 A34 1.79592 0.00323 0.00000 -0.03794 -0.03833 1.75759 A35 2.10769 0.00404 0.00000 0.06392 0.06131 2.16900 A36 2.09759 0.00071 0.00000 0.02380 0.01883 2.11642 A37 1.87538 -0.00440 0.00000 -0.00559 -0.00642 1.86896 A38 1.88974 -0.00261 0.00000 -0.00808 -0.00830 1.88144 A39 1.64334 -0.00120 0.00000 -0.06278 -0.06134 1.58200 A40 1.79808 0.00349 0.00000 -0.03231 -0.03285 1.76523 A41 2.10668 0.00415 0.00000 0.05996 0.05808 2.16476 A42 1.87503 -0.00437 0.00000 -0.00830 -0.00848 1.86655 A43 2.09508 0.00067 0.00000 0.01880 0.01492 2.11000 A44 2.02182 -0.00179 0.00000 0.00620 0.00498 2.02680 A45 1.88199 0.00488 0.00000 0.01768 0.01738 1.89937 A46 2.37290 -0.00254 0.00000 -0.01534 -0.01662 2.35629 A47 2.02227 -0.00182 0.00000 0.00494 0.00355 2.02581 A48 1.88250 0.00505 0.00000 0.01708 0.01709 1.89960 A49 2.37199 -0.00270 0.00000 -0.01349 -0.01493 2.35706 D1 -0.00189 -0.00013 0.00000 0.00167 0.00163 -0.00026 D2 -3.06260 -0.00435 0.00000 -0.11803 -0.11636 3.10423 D3 3.06543 0.00427 0.00000 0.12706 0.12527 -3.09249 D4 0.00473 0.00005 0.00000 0.00736 0.00728 0.01201 D5 -0.12603 0.00070 0.00000 0.05067 0.04990 -0.07612 D6 2.40373 0.00318 0.00000 0.18156 0.18297 2.58670 D7 -2.10673 0.00613 0.00000 0.15334 0.15421 -1.95252 D8 3.08812 -0.00339 0.00000 -0.07022 -0.07195 3.01616 D9 -0.66531 -0.00092 0.00000 0.06068 0.06111 -0.60420 D10 1.10741 0.00204 0.00000 0.03246 0.03236 1.13977 D11 -2.89879 0.00006 0.00000 0.01304 0.01393 -2.88486 D12 0.66060 0.00125 0.00000 -0.07018 -0.07041 0.59019 D13 -1.11034 -0.00065 0.00000 -0.02567 -0.02526 -1.13560 D14 0.32180 -0.00385 0.00000 -0.10207 -0.10212 0.21967 D15 -2.40200 -0.00266 0.00000 -0.18529 -0.18646 -2.58846 D16 2.11025 -0.00457 0.00000 -0.14078 -0.14132 1.96894 D17 -2.86299 0.00132 0.00000 0.09201 0.09187 -2.77111 D18 1.41386 -0.00021 0.00000 0.08426 0.08446 1.49832 D19 -0.63784 0.00038 0.00000 0.06465 0.06459 -0.57325 D20 0.69281 0.00214 0.00000 0.00296 0.00317 0.69598 D21 -1.31353 0.00060 0.00000 -0.00479 -0.00425 -1.31778 D22 2.91796 0.00119 0.00000 -0.02440 -0.02412 2.89384 D23 -1.05268 0.00246 0.00000 0.04715 0.04657 -1.00611 D24 -3.05902 0.00092 0.00000 0.03939 0.03916 -3.01986 D25 1.17247 0.00152 0.00000 0.01978 0.01929 1.19175 D26 -3.13453 0.00118 0.00000 0.04114 0.04089 -3.09363 D27 0.97969 -0.00203 0.00000 0.00621 0.00637 0.98606 D28 -1.00047 0.00225 0.00000 0.03564 0.03549 -0.96499 D29 -1.01785 0.00158 0.00000 0.03993 0.03972 -0.97813 D30 3.09637 -0.00163 0.00000 0.00499 0.00519 3.10157 D31 1.11621 0.00264 0.00000 0.03443 0.03431 1.15052 D32 1.07050 0.00073 0.00000 0.01348 0.01309 1.08360 D33 -1.09846 -0.00248 0.00000 -0.02146 -0.02143 -1.11989 D34 -3.07863 0.00179 0.00000 0.00798 0.00768 -3.07094 D35 0.63450 -0.00095 0.00000 -0.06514 -0.06506 0.56944 D36 -1.41638 -0.00047 0.00000 -0.08602 -0.08620 -1.50258 D37 2.85993 -0.00201 0.00000 -0.09464 -0.09444 2.76549 D38 -3.11654 0.00213 0.00000 0.07662 0.07645 -3.04009 D39 1.11576 0.00261 0.00000 0.05573 0.05531 1.17107 D40 -0.89112 0.00107 0.00000 0.04711 0.04707 -0.84404 D41 -1.17618 -0.00316 0.00000 -0.03700 -0.03674 -1.21293 D42 3.05612 -0.00268 0.00000 -0.05789 -0.05789 2.99823 D43 1.04924 -0.00422 0.00000 -0.06651 -0.06613 0.98312 D44 -0.98651 0.00210 0.00000 -0.01646 -0.01617 -1.00268 D45 3.12770 -0.00110 0.00000 -0.05161 -0.05081 3.07689 D46 0.99598 -0.00224 0.00000 -0.04391 -0.04325 0.95274 D47 -3.10735 0.00168 0.00000 -0.01561 -0.01581 -3.12317 D48 1.00686 -0.00152 0.00000 -0.05076 -0.05045 0.95641 D49 -1.12486 -0.00266 0.00000 -0.04306 -0.04289 -1.16775 D50 1.08883 0.00225 0.00000 0.01331 0.01262 1.10144 D51 -1.08014 -0.00095 0.00000 -0.02184 -0.02202 -1.10216 D52 3.07132 -0.00209 0.00000 -0.01414 -0.01446 3.05686 D53 0.00210 0.00009 0.00000 0.00202 0.00197 0.00407 D54 1.99091 0.00491 0.00000 0.05884 0.05873 2.04964 D55 -2.23704 0.00316 0.00000 0.04239 0.04238 -2.19466 D56 2.23951 -0.00297 0.00000 -0.03705 -0.03714 2.20238 D57 -2.05486 0.00185 0.00000 0.01977 0.01962 -2.03523 D58 0.00038 0.00010 0.00000 0.00332 0.00328 0.00365 D59 -1.98889 -0.00464 0.00000 -0.05446 -0.05436 -2.04326 D60 -0.00008 0.00018 0.00000 0.00237 0.00240 0.00232 D61 2.05516 -0.00157 0.00000 -0.01409 -0.01395 2.04120 D62 -3.10286 0.00090 0.00000 0.00888 0.00997 -3.09289 D63 0.14113 -0.00323 0.00000 -0.05718 -0.05744 0.08369 D64 3.10331 -0.00082 0.00000 -0.01085 -0.01172 3.09158 D65 -0.14038 0.00325 0.00000 0.05556 0.05577 -0.08461 D66 0.00562 0.00008 0.00000 0.00555 0.00539 0.01102 D67 1.86529 -0.00116 0.00000 -0.04901 -0.05038 1.81492 D68 -1.92531 -0.00068 0.00000 0.05030 0.05039 -1.87492 D69 -1.85216 0.00115 0.00000 0.07083 0.07232 -1.77984 D70 0.00751 -0.00008 0.00000 0.01626 0.01655 0.02406 D71 2.50009 0.00040 0.00000 0.11558 0.11732 2.61741 D72 1.93222 0.00080 0.00000 -0.04746 -0.04771 1.88452 D73 -2.49129 -0.00044 0.00000 -0.10202 -0.10348 -2.59477 D74 0.00129 0.00004 0.00000 -0.00271 -0.00271 -0.00142 D75 2.07210 -0.00466 0.00000 -0.06755 -0.06746 2.00464 D76 -1.20167 0.00087 0.00000 0.02079 0.02072 -1.18095 D77 -2.41855 -0.00392 0.00000 -0.16666 -0.16653 -2.58509 D78 0.59086 0.00161 0.00000 -0.07831 -0.07836 0.51251 D79 0.08468 -0.00209 0.00000 -0.03150 -0.03185 0.05282 D80 3.09409 0.00345 0.00000 0.05685 0.05632 -3.13277 D81 -2.07999 0.00509 0.00000 0.06267 0.06278 -2.01721 D82 1.19433 -0.00052 0.00000 -0.02567 -0.02550 1.16882 D83 -0.08680 0.00201 0.00000 0.03587 0.03633 -0.05047 D84 -3.09567 -0.00360 0.00000 -0.05248 -0.05195 3.13556 D85 2.41091 0.00405 0.00000 0.15269 0.15275 2.56367 D86 -0.59795 -0.00156 0.00000 0.06435 0.06447 -0.53348 Item Value Threshold Converged? Maximum Force 0.026366 0.000450 NO RMS Force 0.006034 0.000300 NO Maximum Displacement 0.283638 0.001800 NO RMS Displacement 0.056790 0.001200 NO Predicted change in Energy=-7.868184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206286 0.626144 -0.037468 2 1 0 0.454216 0.008304 0.585544 3 6 0 -0.111584 2.018156 -0.019604 4 1 0 0.624677 2.526270 0.617436 5 6 0 -0.947770 2.745524 -0.867499 6 1 0 -0.743426 3.807575 -1.062555 7 6 0 -1.122040 0.034676 -0.913048 8 1 0 -1.118398 -1.062292 -1.020025 9 6 0 -2.316082 2.241515 -1.163343 10 1 0 -2.712018 2.686988 -2.112000 11 1 0 -2.972379 2.622612 -0.328208 12 6 0 -2.414380 0.721701 -1.192191 13 1 0 -3.117809 0.395357 -0.372721 14 1 0 -2.858723 0.369281 -2.158226 15 8 0 2.064708 1.200020 -2.557317 16 8 0 1.943760 3.429876 -2.514495 17 8 0 1.669362 -0.997312 -2.513719 18 6 0 -0.119956 2.043882 -2.770499 19 1 0 -0.797901 2.701726 -3.315989 20 6 0 -0.209264 0.634132 -2.768816 21 1 0 -0.954265 0.068223 -3.332248 22 6 0 1.169572 0.113456 -2.591603 23 6 0 1.309783 2.389655 -2.592795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098242 0.000000 3 C 1.395344 2.173900 0.000000 4 H 2.174828 2.523931 1.098217 0.000000 5 C 2.393850 3.401363 1.395420 2.173866 0.000000 6 H 3.385384 4.311037 2.165408 2.517105 1.098980 7 C 1.398242 2.175100 2.398636 3.406089 2.716825 8 H 2.155965 2.489406 3.391707 4.312466 3.814687 9 C 2.885872 3.964895 2.493560 3.449685 1.487893 10 H 3.850903 4.947437 3.404073 4.313836 2.159810 11 H 3.423694 4.405803 2.940196 3.720529 2.098805 12 C 2.493630 3.449365 2.891128 3.970779 2.520362 13 H 2.939833 3.718527 3.434466 4.418982 3.236843 14 H 3.405732 4.316728 3.852176 4.948836 3.311230 15 O 3.440405 3.727123 3.441741 3.729837 3.784057 16 O 4.315005 4.851406 3.527304 3.516457 3.397334 17 O 3.505065 3.477538 4.299467 4.828159 4.854713 18 C 3.080080 3.966898 2.751028 3.502182 2.190659 19 H 3.925143 4.903497 3.435761 4.186448 2.453464 20 C 2.731361 3.476147 3.079485 3.967663 2.935707 21 H 3.424372 4.163713 3.935220 4.912744 3.639089 22 C 2.946089 3.258382 3.447379 4.051730 3.792552 23 C 3.455160 4.062594 2.963040 3.285364 2.863535 6 7 8 9 10 6 H 0.000000 7 C 3.794795 0.000000 8 H 4.884467 1.102178 0.000000 9 C 2.221700 2.521611 3.517119 0.000000 10 H 2.496479 3.316666 4.217717 1.120340 0.000000 11 H 2.628999 3.234687 4.182627 1.128455 1.803842 12 C 3.511625 1.489988 2.211751 1.523262 2.190204 13 H 4.213881 2.098842 2.557613 2.162440 2.905397 14 H 4.182923 2.162983 2.524605 2.188495 2.322806 15 O 4.113304 3.770545 4.196843 4.713724 5.022598 16 O 3.077621 4.846766 5.638246 4.624291 4.731823 17 O 5.569054 3.379212 3.163377 5.310111 5.738635 18 C 2.533062 2.913967 3.702617 2.728549 2.750635 19 H 2.510744 3.604489 4.420634 2.674051 2.261338 20 C 3.642444 2.153226 2.600510 3.098371 3.302939 21 H 4.379351 2.425242 2.579027 3.358852 3.381809 22 C 4.432163 2.841696 3.014473 4.326470 4.681862 23 C 2.927080 3.779052 4.503955 3.900279 4.061336 11 12 13 14 15 11 H 0.000000 12 C 2.161317 0.000000 13 H 2.232441 1.128204 0.000000 14 H 2.905062 1.120207 1.804392 0.000000 15 O 5.689019 4.706866 5.681410 5.008949 0.000000 16 O 5.440583 5.298686 6.278134 5.705962 2.233544 17 O 6.279017 4.623677 5.425901 4.743153 2.233040 18 C 3.799478 3.082791 4.177810 3.268029 2.351660 19 H 3.696139 3.323254 4.400469 3.320798 3.320427 20 C 4.188726 2.712185 3.775966 2.731776 2.352852 21 H 4.429666 2.671855 3.680589 2.257415 3.315974 22 C 5.345519 3.895257 4.835756 4.059608 1.408214 23 C 4.849694 4.314296 5.339430 4.652655 1.409398 16 17 18 19 20 16 O 0.000000 17 O 4.435683 0.000000 18 C 2.499087 3.537860 0.000000 19 H 2.947762 4.518175 1.090838 0.000000 20 C 3.537849 2.501183 1.412578 2.218296 0.000000 21 H 4.513090 2.947673 2.216949 2.638191 1.092124 22 C 3.406457 1.220517 2.328397 3.330890 1.484485 23 C 1.220703 3.406918 1.481651 2.250051 2.328164 21 22 23 21 H 0.000000 22 C 2.249730 0.000000 23 C 3.325921 2.280514 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913266 0.709830 1.437772 2 1 0 0.566320 1.284558 2.306939 3 6 0 0.913581 -0.685397 1.455749 4 1 0 0.567456 -1.239173 2.338705 5 6 0 1.323424 -1.358223 0.303998 6 1 0 1.112682 -2.430721 0.189575 7 6 0 1.308942 1.358267 0.263868 8 1 0 1.197372 2.452998 0.201313 9 6 0 2.386559 -0.769534 -0.554499 10 1 0 2.342512 -1.188347 -1.592679 11 1 0 3.366073 -1.109942 -0.109432 12 6 0 2.377496 0.753484 -0.580226 13 1 0 3.353026 1.122096 -0.149750 14 1 0 2.324838 1.134051 -1.632490 15 8 0 -2.206709 -0.001588 0.174434 16 8 0 -1.956227 -2.219612 0.094772 17 8 0 -1.955526 2.216066 0.101071 18 6 0 -0.302692 -0.707343 -1.011709 19 1 0 0.096580 -1.320998 -1.820372 20 6 0 -0.300103 0.705231 -1.009277 21 1 0 0.083419 1.317147 -1.828547 22 6 0 -1.482150 1.138714 -0.222795 23 6 0 -1.482087 -1.141795 -0.227129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520953 0.8449341 0.6452342 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 467.3403110697 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000154 0.008751 -0.002809 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487439509226E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.005544285 0.002945259 0.003114320 2 1 0.003854614 -0.000558472 -0.002636735 3 6 -0.006036246 -0.001765244 0.003937098 4 1 0.004208235 0.000085372 -0.003044789 5 6 0.007433584 -0.003993107 -0.010754456 6 1 -0.001981885 0.002658226 0.002107177 7 6 0.004301350 0.001268076 -0.002662726 8 1 0.000414937 0.000072680 -0.003394242 9 6 -0.001242330 0.000392046 0.003754320 10 1 0.000746496 -0.000804071 -0.000757595 11 1 -0.001559146 0.000491796 -0.001325678 12 6 -0.000668190 0.000373635 0.003237034 13 1 -0.001793756 0.000087364 -0.001371814 14 1 0.000949127 0.000436531 -0.000670260 15 8 0.001789302 -0.000029604 0.005701076 16 8 -0.000066320 0.000288446 0.000708777 17 8 -0.000100767 -0.000335948 0.000658414 18 6 -0.005037888 -0.002269321 0.004529975 19 1 -0.000696935 0.002933846 0.001525376 20 6 -0.005013701 0.000828808 0.003877982 21 1 -0.000947741 -0.002805561 0.001446783 22 6 0.003447263 -0.001907862 -0.004032154 23 6 0.003544281 0.001607104 -0.003947882 ------------------------------------------------------------------- Cartesian Forces: Max 0.010754456 RMS 0.003063911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006108307 RMS 0.001226353 Search for a saddle point. Step number 4 out of a maximum of 138 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 --- -0.06081 0.00076 0.00200 0.00538 0.00954 Eigenvalues --- 0.01093 0.01326 0.01495 0.01849 0.02213 Eigenvalues --- 0.02262 0.02634 0.02906 0.03181 0.03373 Eigenvalues --- 0.03581 0.03737 0.04015 0.04101 0.04169 Eigenvalues --- 0.04338 0.04565 0.04802 0.04965 0.06150 Eigenvalues --- 0.06312 0.07361 0.07565 0.08033 0.08113 Eigenvalues --- 0.08732 0.10102 0.10235 0.10250 0.12300 Eigenvalues --- 0.13556 0.15718 0.17045 0.18119 0.27927 Eigenvalues --- 0.31556 0.32241 0.32432 0.32491 0.33827 Eigenvalues --- 0.36009 0.37824 0.39689 0.40337 0.40560 Eigenvalues --- 0.41224 0.41770 0.41913 0.43078 0.44162 Eigenvalues --- 0.45310 0.49185 0.49697 0.54846 0.60857 Eigenvalues --- 0.72951 1.19509 1.20729 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D6 1 0.57551 0.54902 0.13959 -0.13660 0.13150 D12 D73 D77 D9 D19 1 -0.13069 -0.12884 -0.12657 0.12155 0.12097 RFO step: Lambda0=4.240843866D-04 Lambda=-4.99628794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03820241 RMS(Int)= 0.00156083 Iteration 2 RMS(Cart)= 0.00148698 RMS(Int)= 0.00053472 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00053472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 0.00114 0.00000 0.00394 0.00394 2.07931 R2 2.63682 -0.00182 0.00000 0.00848 0.00880 2.64562 R3 2.64229 -0.00062 0.00000 -0.01496 -0.01468 2.62761 R4 2.07533 0.00109 0.00000 0.00354 0.00354 2.07887 R5 2.63696 -0.00059 0.00000 -0.00251 -0.00249 2.63447 R6 2.07677 0.00183 0.00000 0.00879 0.00879 2.08556 R7 2.81171 0.00152 0.00000 0.00780 0.00777 2.81948 R8 4.13975 -0.00547 0.00000 -0.11061 -0.11051 4.02923 R9 2.08282 0.00026 0.00000 -0.00066 -0.00066 2.08215 R10 2.81567 0.00170 0.00000 -0.00067 -0.00076 2.81491 R11 4.06901 -0.00611 0.00000 0.07481 0.07461 4.14362 R12 2.11714 0.00006 0.00000 0.00290 0.00290 2.12004 R13 2.13247 0.00009 0.00000 -0.00429 -0.00429 2.12819 R14 2.87855 0.00023 0.00000 -0.00056 -0.00070 2.87785 R15 2.13200 0.00010 0.00000 -0.00262 -0.00262 2.12937 R16 2.11688 0.00006 0.00000 0.00332 0.00332 2.12020 R17 2.66114 0.00138 0.00000 0.00355 0.00355 2.66469 R18 2.66338 0.00132 0.00000 -0.00335 -0.00348 2.65990 R19 2.30679 0.00026 0.00000 -0.00045 -0.00045 2.30635 R20 2.30644 0.00031 0.00000 -0.00007 -0.00007 2.30637 R21 2.06139 0.00144 0.00000 0.00752 0.00752 2.06890 R22 2.66939 0.00027 0.00000 -0.01060 -0.01068 2.65870 R23 2.79991 0.00434 0.00000 0.01772 0.01764 2.81755 R24 2.06382 0.00135 0.00000 0.00090 0.00090 2.06472 R25 2.80527 0.00440 0.00000 0.00658 0.00670 2.81197 A1 2.10965 -0.00037 0.00000 -0.00525 -0.00754 2.10211 A2 2.10732 -0.00008 0.00000 0.00223 -0.00001 2.10730 A3 2.06515 0.00035 0.00000 -0.00127 -0.00106 2.06409 A4 2.11121 -0.00032 0.00000 -0.00496 -0.00727 2.10395 A5 2.06185 0.00029 0.00000 0.00109 0.00083 2.06269 A6 2.10951 -0.00005 0.00000 0.00041 -0.00197 2.10754 A7 2.09458 0.00027 0.00000 -0.00031 -0.00108 2.09350 A8 2.08900 0.00004 0.00000 0.00022 0.00005 2.08906 A9 1.70565 -0.00084 0.00000 -0.00452 -0.00437 1.70128 A10 2.05224 -0.00050 0.00000 -0.01980 -0.02100 2.03124 A11 1.65598 0.00072 0.00000 0.04259 0.04289 1.69887 A12 1.63714 0.00070 0.00000 0.02284 0.02292 1.66006 A13 2.07102 0.00079 0.00000 0.02548 0.02342 2.09444 A14 2.08326 -0.00008 0.00000 0.01564 0.01505 2.09831 A15 1.71560 -0.00058 0.00000 -0.03381 -0.03348 1.68212 A16 2.03040 -0.00003 0.00000 -0.00098 -0.00251 2.02790 A17 1.76403 -0.00169 0.00000 -0.03974 -0.03939 1.72463 A18 1.64872 0.00082 0.00000 -0.01270 -0.01266 1.63606 A19 1.93765 -0.00050 0.00000 -0.01471 -0.01482 1.92283 A20 1.84762 0.00163 0.00000 0.02496 0.02464 1.87226 A21 1.98350 -0.00058 0.00000 -0.00197 -0.00190 1.98160 A22 1.86172 -0.00032 0.00000 -0.00204 -0.00181 1.85991 A23 1.93679 -0.00020 0.00000 -0.01395 -0.01436 1.92244 A24 1.88961 0.00009 0.00000 0.01053 0.01041 1.90002 A25 1.98289 -0.00037 0.00000 0.00088 0.00095 1.98384 A26 1.84557 0.00156 0.00000 0.02180 0.02178 1.86736 A27 1.93965 -0.00053 0.00000 -0.01341 -0.01373 1.92592 A28 1.89134 0.00010 0.00000 0.00968 0.00932 1.90066 A29 1.93459 -0.00035 0.00000 -0.01260 -0.01267 1.92192 A30 1.86300 -0.00031 0.00000 -0.00417 -0.00399 1.85901 A31 1.88619 -0.00046 0.00000 -0.00085 -0.00157 1.88462 A32 1.57719 -0.00107 0.00000 -0.02264 -0.02305 1.55414 A33 1.86996 0.00057 0.00000 0.01940 0.01922 1.88918 A34 1.75759 -0.00014 0.00000 -0.00534 -0.00512 1.75247 A35 2.16900 0.00098 0.00000 0.02246 0.02262 2.19162 A36 2.11642 -0.00035 0.00000 -0.01532 -0.01535 2.10108 A37 1.86896 -0.00026 0.00000 -0.00230 -0.00242 1.86655 A38 1.88144 0.00001 0.00000 -0.01372 -0.01372 1.86771 A39 1.58200 -0.00080 0.00000 -0.04071 -0.03998 1.54202 A40 1.76523 0.00004 0.00000 -0.01133 -0.01140 1.75383 A41 2.16476 0.00103 0.00000 0.03787 0.03696 2.20172 A42 1.86655 -0.00025 0.00000 0.00317 0.00282 1.86937 A43 2.11000 -0.00034 0.00000 -0.00355 -0.00492 2.10507 A44 2.02680 -0.00006 0.00000 0.00064 0.00062 2.02742 A45 1.89937 0.00054 0.00000 0.00264 0.00225 1.90161 A46 2.35629 -0.00042 0.00000 -0.00217 -0.00218 2.35411 A47 2.02581 -0.00013 0.00000 0.00481 0.00495 2.03076 A48 1.89960 0.00059 0.00000 0.00337 0.00268 1.90227 A49 2.35706 -0.00041 0.00000 -0.00708 -0.00694 2.35011 D1 -0.00026 -0.00007 0.00000 -0.00737 -0.00756 -0.00782 D2 3.10423 -0.00254 0.00000 -0.11331 -0.11327 2.99096 D3 -3.09249 0.00242 0.00000 0.09143 0.09105 -3.00144 D4 0.01201 -0.00005 0.00000 -0.01452 -0.01467 -0.00266 D5 -0.07612 0.00063 0.00000 0.03551 0.03468 -0.04145 D6 2.58670 0.00215 0.00000 0.12647 0.12687 2.71357 D7 -1.95252 0.00274 0.00000 0.09525 0.09524 -1.85728 D8 3.01616 -0.00186 0.00000 -0.06337 -0.06445 2.95171 D9 -0.60420 -0.00035 0.00000 0.02760 0.02774 -0.57646 D10 1.13977 0.00025 0.00000 -0.00363 -0.00389 1.13588 D11 -2.88486 -0.00013 0.00000 -0.06958 -0.06983 -2.95469 D12 0.59019 0.00060 0.00000 0.00198 0.00221 0.59240 D13 -1.13560 0.00027 0.00000 -0.02216 -0.02209 -1.15769 D14 0.21967 -0.00261 0.00000 -0.17553 -0.17589 0.04379 D15 -2.58846 -0.00187 0.00000 -0.10397 -0.10385 -2.69231 D16 1.96894 -0.00220 0.00000 -0.12812 -0.12815 1.84078 D17 -2.77111 0.00079 0.00000 0.02663 0.02648 -2.74463 D18 1.49832 0.00051 0.00000 0.02236 0.02241 1.52072 D19 -0.57325 -0.00034 0.00000 -0.00580 -0.00590 -0.57916 D20 0.69598 0.00137 0.00000 0.09292 0.09244 0.78842 D21 -1.31778 0.00109 0.00000 0.08866 0.08837 -1.22941 D22 2.89384 0.00023 0.00000 0.06050 0.06006 2.95390 D23 -1.00611 0.00024 0.00000 0.03497 0.03508 -0.97103 D24 -3.01986 -0.00004 0.00000 0.03071 0.03101 -2.98885 D25 1.19175 -0.00090 0.00000 0.00255 0.00270 1.19445 D26 -3.09363 0.00062 0.00000 0.03258 0.03248 -3.06115 D27 0.98606 -0.00015 0.00000 0.01271 0.01279 0.99885 D28 -0.96499 0.00000 0.00000 0.01107 0.01127 -0.95372 D29 -0.97813 0.00090 0.00000 0.04040 0.03997 -0.93816 D30 3.10157 0.00013 0.00000 0.02053 0.02028 3.12185 D31 1.15052 0.00028 0.00000 0.01889 0.01877 1.16928 D32 1.08360 0.00057 0.00000 0.02856 0.02855 1.11214 D33 -1.11989 -0.00020 0.00000 0.00869 0.00885 -1.11104 D34 -3.07094 -0.00004 0.00000 0.00705 0.00734 -3.06361 D35 0.56944 0.00007 0.00000 -0.03015 -0.03018 0.53926 D36 -1.50258 -0.00088 0.00000 -0.05675 -0.05684 -1.55943 D37 2.76549 -0.00113 0.00000 -0.05742 -0.05736 2.70813 D38 -3.04009 0.00177 0.00000 0.06570 0.06536 -2.97473 D39 1.17107 0.00083 0.00000 0.03911 0.03869 1.20976 D40 -0.84404 0.00057 0.00000 0.03844 0.03818 -0.80587 D41 -1.21293 0.00027 0.00000 0.01361 0.01369 -1.19924 D42 2.99823 -0.00067 0.00000 -0.01298 -0.01297 2.98526 D43 0.98312 -0.00092 0.00000 -0.01365 -0.01349 0.96963 D44 -1.00268 0.00011 0.00000 -0.00276 -0.00289 -1.00557 D45 3.07689 -0.00067 0.00000 -0.02367 -0.02403 3.05286 D46 0.95274 -0.00014 0.00000 -0.00879 -0.00907 0.94367 D47 -3.12317 -0.00005 0.00000 -0.00743 -0.00768 -3.13085 D48 0.95641 -0.00083 0.00000 -0.02834 -0.02883 0.92758 D49 -1.16775 -0.00030 0.00000 -0.01345 -0.01386 -1.18161 D50 1.10144 0.00009 0.00000 0.00456 0.00468 1.10613 D51 -1.10216 -0.00069 0.00000 -0.01635 -0.01647 -1.11863 D52 3.05686 -0.00016 0.00000 -0.00146 -0.00150 3.05536 D53 0.00407 0.00011 0.00000 0.02157 0.02129 0.02536 D54 2.04964 0.00191 0.00000 0.05563 0.05550 2.10514 D55 -2.19466 0.00140 0.00000 0.04922 0.04899 -2.14566 D56 2.20238 -0.00118 0.00000 -0.01124 -0.01133 2.19105 D57 -2.03523 0.00061 0.00000 0.02281 0.02288 -2.01235 D58 0.00365 0.00010 0.00000 0.01641 0.01638 0.02003 D59 -2.04326 -0.00163 0.00000 -0.01529 -0.01549 -2.05875 D60 0.00232 0.00017 0.00000 0.01877 0.01872 0.02103 D61 2.04120 -0.00034 0.00000 0.01236 0.01221 2.05341 D62 -3.09289 -0.00029 0.00000 -0.03127 -0.03145 -3.12434 D63 0.08369 -0.00171 0.00000 -0.05773 -0.05782 0.02587 D64 3.09158 0.00039 0.00000 0.03908 0.03876 3.13034 D65 -0.08461 0.00174 0.00000 0.06538 0.06543 -0.01918 D66 0.01102 0.00001 0.00000 -0.00627 -0.00656 0.00445 D67 1.81492 -0.00053 0.00000 -0.05130 -0.05231 1.76260 D68 -1.87492 0.00007 0.00000 0.01102 0.01088 -1.86404 D69 -1.77984 0.00050 0.00000 -0.00231 -0.00233 -1.78217 D70 0.02406 -0.00003 0.00000 -0.04734 -0.04808 -0.02402 D71 2.61741 0.00056 0.00000 0.01498 0.01511 2.63252 D72 1.88452 -0.00002 0.00000 -0.00514 -0.00531 1.87921 D73 -2.59477 -0.00055 0.00000 -0.05017 -0.05106 -2.64583 D74 -0.00142 0.00004 0.00000 0.01215 0.01213 0.01071 D75 2.00464 -0.00059 0.00000 -0.02950 -0.02982 1.97482 D76 -1.18095 0.00114 0.00000 0.00437 0.00419 -1.17677 D77 -2.58509 -0.00206 0.00000 -0.06411 -0.06429 -2.64938 D78 0.51251 -0.00033 0.00000 -0.03024 -0.03029 0.48222 D79 0.05282 -0.00108 0.00000 -0.04784 -0.04801 0.00481 D80 -3.13277 0.00066 0.00000 -0.01397 -0.01400 3.13641 D81 -2.01721 0.00107 0.00000 0.04624 0.04635 -1.97086 D82 1.16882 -0.00076 0.00000 0.01251 0.01283 1.18165 D83 -0.05047 0.00102 0.00000 0.02755 0.02757 -0.02290 D84 3.13556 -0.00082 0.00000 -0.00617 -0.00595 3.12961 D85 2.56367 0.00210 0.00000 0.10313 0.10226 2.66593 D86 -0.53348 0.00027 0.00000 0.06941 0.06874 -0.46475 Item Value Threshold Converged? Maximum Force 0.006108 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.235597 0.001800 NO RMS Displacement 0.038174 0.001200 NO Predicted change in Energy=-2.888206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205116 0.619774 -0.044684 2 1 0 0.530431 0.008070 0.498915 3 6 0 -0.100470 2.015843 -0.051093 4 1 0 0.713302 2.518035 0.492763 5 6 0 -0.941801 2.735295 -0.898481 6 1 0 -0.769072 3.813094 -1.061326 7 6 0 -1.144117 0.026034 -0.880843 8 1 0 -1.132486 -1.064822 -1.035512 9 6 0 -2.322411 2.237184 -1.166584 10 1 0 -2.704022 2.657114 -2.134383 11 1 0 -2.988401 2.644673 -0.354976 12 6 0 -2.429885 0.718113 -1.175287 13 1 0 -3.164393 0.399629 -0.382332 14 1 0 -2.846640 0.366346 -2.155783 15 8 0 2.057821 1.204210 -2.470297 16 8 0 1.935412 3.436010 -2.466523 17 8 0 1.660183 -0.994982 -2.502109 18 6 0 -0.129370 2.047129 -2.745795 19 1 0 -0.797941 2.734084 -3.274690 20 6 0 -0.214154 0.642942 -2.768319 21 1 0 -0.966003 0.051022 -3.295704 22 6 0 1.164751 0.118023 -2.575134 23 6 0 1.308183 2.392648 -2.553216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100324 0.000000 3 C 1.400000 2.175247 0.000000 4 H 2.176175 2.516626 1.100092 0.000000 5 C 2.397312 3.399698 1.394100 2.173046 0.000000 6 H 3.398367 4.312919 2.167421 2.507948 1.103633 7 C 1.390472 2.169831 2.395209 3.398069 2.716862 8 H 2.163243 2.504168 3.394795 4.310386 3.807365 9 C 2.890954 3.985166 2.496064 3.471004 1.492005 10 H 3.842151 4.940990 3.395557 4.312696 2.153831 11 H 3.455889 4.479173 2.971181 3.799645 2.119476 12 C 2.497505 3.474275 2.893802 3.987698 2.521911 13 H 2.986601 3.818592 3.479869 4.504438 3.265219 14 H 3.390961 4.310498 3.833016 4.931304 3.289550 15 O 3.368390 3.546814 3.342082 3.509073 3.716526 16 O 4.286998 4.745374 3.463523 3.330706 3.350838 17 O 3.482200 3.359851 4.262915 4.712444 4.822542 18 C 3.055992 3.888605 2.695039 3.379366 2.132179 19 H 3.905725 4.841056 3.375487 4.065001 2.380560 20 C 2.723749 3.410614 3.046489 3.874379 2.898915 21 H 3.386970 4.079252 3.890651 4.822728 3.598970 22 C 2.920868 3.140738 3.401953 3.921206 3.754842 23 C 3.424309 3.950521 2.896015 3.106057 2.813892 6 7 8 9 10 6 H 0.000000 7 C 3.809864 0.000000 8 H 4.891503 1.101827 0.000000 9 C 2.215274 2.521748 3.512313 0.000000 10 H 2.496352 3.305639 4.186890 1.121874 0.000000 11 H 2.605679 3.245796 4.203320 1.126187 1.802031 12 C 3.514284 1.489588 2.209443 1.522892 2.180537 13 H 4.224966 2.114143 2.588418 2.168085 2.894453 14 H 4.170636 2.154036 2.498314 2.180221 2.295304 15 O 4.096681 3.763890 4.169553 4.685418 4.989882 16 O 3.070993 4.860640 5.631809 4.610432 4.716072 17 O 5.576265 3.396332 3.155120 5.300149 5.702571 18 C 2.522952 2.931311 3.689926 2.709144 2.715647 19 H 2.462534 3.630961 4.422389 2.648590 2.222469 20 C 3.643024 2.192709 2.600464 3.090617 3.264691 21 H 4.380001 2.421550 2.526123 3.339506 3.340822 22 C 4.436759 2.865302 3.007799 4.316846 4.648510 23 C 2.925473 3.796244 4.496041 3.889490 4.042667 11 12 13 14 15 11 H 0.000000 12 C 2.167137 0.000000 13 H 2.252098 1.126815 0.000000 14 H 2.907538 1.121961 1.801999 0.000000 15 O 5.658080 4.696046 5.681414 4.985446 0.000000 16 O 5.415605 5.301893 6.290586 5.690994 2.235158 17 O 6.282245 4.628586 5.451140 4.720658 2.235078 18 C 3.774537 3.086284 4.184684 3.249108 2.360131 19 H 3.651142 3.336895 4.406303 3.324952 3.338105 20 C 4.186598 2.729994 3.802110 2.716926 2.359176 21 H 4.411916 2.661603 3.666358 2.221631 3.339858 22 C 5.344318 3.903983 4.860984 4.040888 1.410095 23 C 4.832847 4.321563 5.356192 4.639656 1.407557 16 17 18 19 20 16 O 0.000000 17 O 4.439674 0.000000 18 C 2.504058 3.537842 0.000000 19 H 2.935481 4.532680 1.094817 0.000000 20 C 3.537364 2.503358 1.406925 2.229371 0.000000 21 H 4.534743 2.936116 2.233114 2.688402 1.092603 22 C 3.408042 1.220478 2.329232 3.344445 1.488031 23 C 1.220465 3.406252 1.490983 2.252302 2.329217 21 22 23 21 H 0.000000 22 C 2.250294 0.000000 23 C 3.347600 2.279248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875866 0.706051 1.440436 2 1 0 0.414969 1.272379 2.263577 3 6 0 0.845093 -0.693608 1.437993 4 1 0 0.366697 -1.243784 2.261793 5 6 0 1.276804 -1.359684 0.291920 6 1 0 1.102564 -2.444363 0.186483 7 6 0 1.338055 1.356470 0.301688 8 1 0 1.209540 2.445954 0.199059 9 6 0 2.384997 -0.783796 -0.524377 10 1 0 2.335942 -1.175638 -1.574451 11 1 0 3.352501 -1.158766 -0.086621 12 6 0 2.406010 0.738926 -0.533167 13 1 0 3.392852 1.092722 -0.120030 14 1 0 2.346531 1.119607 -1.586894 15 8 0 -2.175937 0.012088 0.195059 16 8 0 -1.957587 -2.209417 0.080312 17 8 0 -1.935197 2.230162 0.061767 18 6 0 -0.278865 -0.706007 -1.011455 19 1 0 0.131427 -1.351288 -1.794970 20 6 0 -0.278776 0.700838 -1.026461 21 1 0 0.146482 1.337048 -1.806317 22 6 0 -1.466134 1.146948 -0.248384 23 6 0 -1.478005 -1.132228 -0.234648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565236 0.8554649 0.6495858 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 468.3469632788 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000016 0.007033 0.003738 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512550112120E-01 A.U. after 15 cycles NFock= 14 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 0.000189664 0.003603085 0.001053930 2 1 0.000615342 0.000216377 -0.000454827 3 6 -0.001515748 -0.002562694 0.001373786 4 1 0.000779713 -0.000301081 -0.000715338 5 6 0.000078223 0.000096642 -0.000482468 6 1 -0.000578790 -0.000447524 0.000913478 7 6 0.000340175 0.000238124 -0.002550871 8 1 0.000274266 -0.000127670 -0.000598037 9 6 0.000418981 0.000245463 0.000978634 10 1 -0.000057114 -0.000165523 -0.000111811 11 1 -0.000193679 0.000284392 -0.000201393 12 6 -0.000354958 0.000143101 0.001188288 13 1 -0.000441151 0.000044142 -0.000402066 14 1 0.000163761 -0.000009510 -0.000099410 15 8 0.000091531 -0.000281121 0.001453497 16 8 0.000126659 0.000061188 -0.000172760 17 8 0.000107573 0.000054828 -0.000233857 18 6 0.000084142 0.001490481 -0.002007714 19 1 0.000654742 -0.000044405 0.000184790 20 6 -0.000389344 -0.002324439 0.001280747 21 1 -0.000005137 -0.000289853 0.000725288 22 6 -0.000259629 -0.000033787 -0.000602017 23 6 -0.000129220 0.000109785 -0.000519871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603085 RMS 0.000904079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944908 RMS 0.000417823 Search for a saddle point. Step number 5 out of a maximum of 138 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 --- -0.06041 0.00199 0.00361 0.00748 0.00917 Eigenvalues --- 0.01089 0.01328 0.01454 0.01836 0.02183 Eigenvalues --- 0.02255 0.02625 0.02886 0.03110 0.03321 Eigenvalues --- 0.03606 0.03714 0.03992 0.04077 0.04165 Eigenvalues --- 0.04333 0.04556 0.04792 0.04996 0.06133 Eigenvalues --- 0.06321 0.07348 0.07569 0.08032 0.08105 Eigenvalues --- 0.08701 0.09757 0.09897 0.10226 0.12265 Eigenvalues --- 0.13494 0.15654 0.16938 0.18079 0.27903 Eigenvalues --- 0.31550 0.32239 0.32432 0.32490 0.33825 Eigenvalues --- 0.36051 0.37753 0.39642 0.40320 0.40551 Eigenvalues --- 0.41212 0.41776 0.41905 0.43079 0.44137 Eigenvalues --- 0.45270 0.49162 0.49667 0.54817 0.60843 Eigenvalues --- 0.72947 1.19502 1.20728 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D12 1 0.56413 0.56275 0.14212 -0.13551 -0.13061 D73 D6 D77 D19 D9 1 -0.13046 0.12987 -0.12606 0.12131 0.12072 RFO step: Lambda0=7.443678728D-06 Lambda=-6.97144404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067361 RMS(Int)= 0.00025265 Iteration 2 RMS(Cart)= 0.00027282 RMS(Int)= 0.00010333 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07931 0.00007 0.00000 0.00032 0.00032 2.07963 R2 2.64562 -0.00294 0.00000 -0.00375 -0.00363 2.64199 R3 2.62761 0.00116 0.00000 0.00748 0.00749 2.63510 R4 2.07887 0.00009 0.00000 0.00093 0.00093 2.07980 R5 2.63447 0.00002 0.00000 -0.00502 -0.00492 2.62955 R6 2.08556 -0.00066 0.00000 -0.00276 -0.00276 2.08280 R7 2.81948 -0.00027 0.00000 -0.00420 -0.00424 2.81524 R8 4.02923 0.00142 0.00000 0.09691 0.09686 4.12609 R9 2.08215 0.00021 0.00000 0.00204 0.00204 2.08419 R10 2.81491 0.00045 0.00000 0.00491 0.00498 2.81989 R11 4.14362 -0.00178 0.00000 -0.11291 -0.11296 4.03066 R12 2.12004 0.00005 0.00000 0.00096 0.00096 2.12100 R13 2.12819 0.00007 0.00000 0.00023 0.00023 2.12841 R14 2.87785 0.00010 0.00000 -0.00006 -0.00001 2.87784 R15 2.12937 -0.00001 0.00000 -0.00216 -0.00216 2.12721 R16 2.12020 0.00003 0.00000 0.00094 0.00094 2.12114 R17 2.66469 0.00011 0.00000 -0.00449 -0.00457 2.66012 R18 2.65990 0.00036 0.00000 0.00417 0.00417 2.66407 R19 2.30635 0.00011 0.00000 0.00020 0.00020 2.30655 R20 2.30637 -0.00002 0.00000 0.00012 0.00012 2.30649 R21 2.06890 -0.00052 0.00000 -0.00452 -0.00452 2.06438 R22 2.65870 0.00125 0.00000 0.00043 0.00032 2.65902 R23 2.81755 0.00002 0.00000 -0.00386 -0.00378 2.81377 R24 2.06472 -0.00019 0.00000 0.00319 0.00319 2.06791 R25 2.81197 -0.00016 0.00000 0.00656 0.00651 2.81848 A1 2.10211 -0.00043 0.00000 -0.00074 -0.00091 2.10120 A2 2.10730 0.00007 0.00000 -0.00115 -0.00132 2.10598 A3 2.06409 0.00033 0.00000 -0.00137 -0.00130 2.06279 A4 2.10395 -0.00043 0.00000 -0.00366 -0.00395 2.10000 A5 2.06269 0.00032 0.00000 0.00051 0.00060 2.06328 A6 2.10754 0.00005 0.00000 -0.00110 -0.00139 2.10614 A7 2.09350 -0.00001 0.00000 0.00297 0.00297 2.09647 A8 2.08906 0.00002 0.00000 0.00654 0.00626 2.09532 A9 1.70128 -0.00034 0.00000 -0.02173 -0.02158 1.67971 A10 2.03124 -0.00012 0.00000 -0.00172 -0.00169 2.02956 A11 1.69887 0.00021 0.00000 0.01260 0.01255 1.71142 A12 1.66006 0.00046 0.00000 -0.01018 -0.01016 1.64990 A13 2.09444 0.00030 0.00000 -0.00158 -0.00156 2.09288 A14 2.09831 -0.00046 0.00000 -0.00794 -0.00834 2.08997 A15 1.68212 -0.00012 0.00000 0.01238 0.01247 1.69459 A16 2.02790 0.00017 0.00000 0.00097 0.00103 2.02892 A17 1.72463 -0.00078 0.00000 -0.01738 -0.01746 1.70717 A18 1.63606 0.00087 0.00000 0.02765 0.02780 1.66386 A19 1.92283 0.00009 0.00000 0.00055 0.00054 1.92337 A20 1.87226 0.00007 0.00000 0.00037 0.00037 1.87263 A21 1.98160 -0.00009 0.00000 0.00068 0.00065 1.98225 A22 1.85991 -0.00010 0.00000 -0.00210 -0.00209 1.85781 A23 1.92244 -0.00012 0.00000 -0.00459 -0.00455 1.91789 A24 1.90002 0.00016 0.00000 0.00516 0.00512 1.90514 A25 1.98384 -0.00032 0.00000 -0.00221 -0.00215 1.98169 A26 1.86736 0.00051 0.00000 0.01032 0.01028 1.87764 A27 1.92592 -0.00013 0.00000 -0.00668 -0.00673 1.91919 A28 1.90066 -0.00006 0.00000 0.00375 0.00368 1.90433 A29 1.92192 0.00017 0.00000 -0.00389 -0.00393 1.91799 A30 1.85901 -0.00015 0.00000 -0.00058 -0.00054 1.85847 A31 1.88462 0.00014 0.00000 0.00001 -0.00026 1.88435 A32 1.55414 0.00036 0.00000 -0.00940 -0.00914 1.54500 A33 1.88918 -0.00063 0.00000 -0.02010 -0.02017 1.86901 A34 1.75247 0.00012 0.00000 -0.00719 -0.00721 1.74527 A35 2.19162 0.00024 0.00000 0.01555 0.01526 2.20688 A36 2.10108 -0.00008 0.00000 0.00112 0.00082 2.10189 A37 1.86655 -0.00010 0.00000 0.00253 0.00235 1.86890 A38 1.86771 0.00011 0.00000 0.02048 0.02035 1.88807 A39 1.54202 -0.00021 0.00000 0.00170 0.00167 1.54370 A40 1.75383 0.00003 0.00000 -0.00149 -0.00140 1.75242 A41 2.20172 0.00022 0.00000 -0.00067 -0.00080 2.20092 A42 1.86937 -0.00013 0.00000 -0.00293 -0.00303 1.86633 A43 2.10507 -0.00004 0.00000 -0.00681 -0.00682 2.09825 A44 2.02742 -0.00017 0.00000 0.00227 0.00238 2.02980 A45 1.90161 0.00013 0.00000 0.00143 0.00120 1.90282 A46 2.35411 0.00004 0.00000 -0.00370 -0.00359 2.35052 A47 2.03076 -0.00005 0.00000 -0.00347 -0.00346 2.02730 A48 1.90227 -0.00003 0.00000 0.00003 0.00000 1.90228 A49 2.35011 0.00008 0.00000 0.00342 0.00344 2.35355 D1 -0.00782 0.00019 0.00000 0.02060 0.02060 0.01278 D2 2.99096 -0.00029 0.00000 -0.01292 -0.01286 2.97811 D3 -3.00144 0.00045 0.00000 0.04543 0.04542 -2.95602 D4 -0.00266 -0.00003 0.00000 0.01191 0.01197 0.00931 D5 -0.04145 0.00007 0.00000 0.03081 0.03079 -0.01065 D6 2.71357 0.00013 0.00000 0.00569 0.00572 2.71929 D7 -1.85728 0.00099 0.00000 0.04407 0.04411 -1.81317 D8 2.95171 -0.00023 0.00000 0.00594 0.00594 2.95765 D9 -0.57646 -0.00017 0.00000 -0.01918 -0.01914 -0.59560 D10 1.13588 0.00069 0.00000 0.01920 0.01925 1.15513 D11 -2.95469 -0.00002 0.00000 0.01116 0.01117 -2.94352 D12 0.59240 0.00035 0.00000 -0.01014 -0.01018 0.58222 D13 -1.15769 0.00001 0.00000 0.01338 0.01339 -1.14431 D14 0.04379 -0.00055 0.00000 -0.02265 -0.02262 0.02117 D15 -2.69231 -0.00018 0.00000 -0.04395 -0.04397 -2.73628 D16 1.84078 -0.00051 0.00000 -0.02043 -0.02041 1.82038 D17 -2.74463 0.00005 0.00000 0.02359 0.02358 -2.72105 D18 1.52072 0.00008 0.00000 0.02559 0.02558 1.54630 D19 -0.57916 -0.00011 0.00000 0.01846 0.01850 -0.56066 D20 0.78842 0.00038 0.00000 0.00204 0.00206 0.79048 D21 -1.22941 0.00041 0.00000 0.00404 0.00405 -1.22535 D22 2.95390 0.00023 0.00000 -0.00309 -0.00303 2.95087 D23 -0.97103 -0.00008 0.00000 -0.00658 -0.00653 -0.97756 D24 -2.98885 -0.00005 0.00000 -0.00458 -0.00454 -2.99339 D25 1.19445 -0.00023 0.00000 -0.01171 -0.01162 1.18283 D26 -3.06115 0.00017 0.00000 0.01010 0.01031 -3.05084 D27 0.99885 -0.00009 0.00000 0.00176 0.00189 1.00074 D28 -0.95372 0.00018 0.00000 0.00869 0.00875 -0.94496 D29 -0.93816 0.00013 0.00000 0.01108 0.01117 -0.92698 D30 3.12185 -0.00013 0.00000 0.00273 0.00275 3.12459 D31 1.16928 0.00013 0.00000 0.00966 0.00961 1.17889 D32 1.11214 0.00013 0.00000 0.00948 0.00953 1.12167 D33 -1.11104 -0.00014 0.00000 0.00113 0.00111 -1.10994 D34 -3.06361 0.00013 0.00000 0.00806 0.00797 -3.05564 D35 0.53926 0.00006 0.00000 0.02684 0.02676 0.56603 D36 -1.55943 -0.00002 0.00000 0.01643 0.01638 -1.54305 D37 2.70813 -0.00006 0.00000 0.01481 0.01480 2.72293 D38 -2.97473 0.00015 0.00000 0.00219 0.00212 -2.97261 D39 1.20976 0.00007 0.00000 -0.00822 -0.00826 1.20150 D40 -0.80587 0.00003 0.00000 -0.00984 -0.00984 -0.81571 D41 -1.19924 -0.00025 0.00000 -0.00297 -0.00299 -1.20222 D42 2.98526 -0.00033 0.00000 -0.01338 -0.01337 2.97189 D43 0.96963 -0.00037 0.00000 -0.01499 -0.01495 0.95468 D44 -1.00557 0.00023 0.00000 -0.00296 -0.00303 -1.00860 D45 3.05286 0.00006 0.00000 -0.00693 -0.00706 3.04580 D46 0.94367 0.00014 0.00000 -0.00020 -0.00033 0.94334 D47 -3.13085 0.00013 0.00000 -0.00048 -0.00046 -3.13131 D48 0.92758 -0.00005 0.00000 -0.00445 -0.00449 0.92309 D49 -1.18161 0.00004 0.00000 0.00228 0.00224 -1.17937 D50 1.10613 -0.00010 0.00000 -0.00457 -0.00435 1.10178 D51 -1.11863 -0.00028 0.00000 -0.00853 -0.00838 -1.12701 D52 3.05536 -0.00020 0.00000 -0.00181 -0.00165 3.05372 D53 0.02536 -0.00016 0.00000 -0.02714 -0.02713 -0.00177 D54 2.10514 0.00023 0.00000 -0.01292 -0.01292 2.09222 D55 -2.14566 0.00012 0.00000 -0.01364 -0.01366 -2.15933 D56 2.19105 -0.00021 0.00000 -0.02948 -0.02945 2.16160 D57 -2.01235 0.00019 0.00000 -0.01525 -0.01524 -2.02759 D58 0.02003 0.00007 0.00000 -0.01598 -0.01598 0.00404 D59 -2.05875 -0.00030 0.00000 -0.03161 -0.03158 -2.09033 D60 0.02103 0.00010 0.00000 -0.01738 -0.01737 0.00366 D61 2.05341 -0.00002 0.00000 -0.01810 -0.01812 2.03530 D62 -3.12434 -0.00018 0.00000 -0.03803 -0.03798 3.12086 D63 0.02587 -0.00039 0.00000 -0.03740 -0.03739 -0.01152 D64 3.13034 0.00007 0.00000 0.02641 0.02645 -3.12639 D65 -0.01918 0.00032 0.00000 0.02440 0.02440 0.00522 D66 0.00445 0.00007 0.00000 0.00032 0.00038 0.00483 D67 1.76260 -0.00002 0.00000 0.01868 0.01865 1.78125 D68 -1.86404 0.00005 0.00000 -0.00530 -0.00526 -1.86930 D69 -1.78217 -0.00003 0.00000 0.02126 0.02153 -1.76064 D70 -0.02402 -0.00012 0.00000 0.03961 0.03980 0.01578 D71 2.63252 -0.00005 0.00000 0.01564 0.01588 2.64841 D72 1.87921 -0.00011 0.00000 -0.01522 -0.01517 1.86404 D73 -2.64583 -0.00020 0.00000 0.00314 0.00311 -2.64272 D74 0.01071 -0.00013 0.00000 -0.02084 -0.02081 -0.01010 D75 1.97482 -0.00078 0.00000 -0.02558 -0.02562 1.94920 D76 -1.17677 -0.00047 0.00000 -0.02817 -0.02827 -1.20504 D77 -2.64938 -0.00030 0.00000 -0.04079 -0.04058 -2.68996 D78 0.48222 0.00001 0.00000 -0.04337 -0.04323 0.43899 D79 0.00481 -0.00011 0.00000 -0.00146 -0.00141 0.00340 D80 3.13641 0.00020 0.00000 -0.00405 -0.00406 3.13236 D81 -1.97086 0.00024 0.00000 0.01572 0.01585 -1.95501 D82 1.18165 -0.00002 0.00000 0.01647 0.01654 1.19819 D83 -0.02290 0.00033 0.00000 0.03659 0.03659 0.01369 D84 3.12961 0.00006 0.00000 0.03734 0.03727 -3.11630 D85 2.66593 0.00048 0.00000 0.01618 0.01629 2.68221 D86 -0.46475 0.00022 0.00000 0.01693 0.01697 -0.44777 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.088500 0.001800 NO RMS Displacement 0.020677 0.001200 NO Predicted change in Energy=-3.662703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196393 0.630849 -0.062496 2 1 0 0.557540 0.018839 0.455302 3 6 0 -0.107283 2.025994 -0.046427 4 1 0 0.724802 2.523640 0.474407 5 6 0 -0.961285 2.749376 -0.873269 6 1 0 -0.797760 3.828148 -1.029127 7 6 0 -1.128624 0.040113 -0.914801 8 1 0 -1.107498 -1.049786 -1.082344 9 6 0 -2.333725 2.242742 -1.154556 10 1 0 -2.710886 2.663252 -2.124437 11 1 0 -3.010442 2.643861 -0.348502 12 6 0 -2.429287 0.723018 -1.176810 13 1 0 -3.155041 0.387750 -0.384335 14 1 0 -2.850442 0.381170 -2.159501 15 8 0 2.052228 1.187688 -2.426463 16 8 0 1.945304 3.419199 -2.482899 17 8 0 1.652005 -1.009995 -2.487560 18 6 0 -0.124411 2.037259 -2.760042 19 1 0 -0.788217 2.729458 -3.283121 20 6 0 -0.219831 0.633435 -2.750957 21 1 0 -0.967387 0.034514 -3.280041 22 6 0 1.160701 0.105484 -2.551221 23 6 0 1.309735 2.379463 -2.552194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100493 0.000000 3 C 1.398080 2.173107 0.000000 4 H 2.172446 2.510452 1.100584 0.000000 5 C 2.393861 3.395256 1.391499 2.170271 0.000000 6 H 3.393927 4.307111 2.165691 2.506103 1.102171 7 C 1.394435 2.172736 2.396024 3.396026 2.714743 8 H 2.166735 2.505726 3.396171 4.306991 3.807719 9 C 2.891191 3.987079 2.496393 3.476638 1.489763 10 H 3.834702 4.932604 3.391603 4.310154 2.152659 11 H 3.471727 4.501926 2.983511 3.826706 2.117914 12 C 2.497200 3.475743 2.892614 3.989616 2.520574 13 H 2.986013 3.824178 3.476614 4.511390 3.260199 14 H 3.391718 4.310779 3.833464 4.930519 3.291156 15 O 3.309789 3.450343 3.321268 3.458595 3.732632 16 O 4.268502 4.703335 3.477144 3.322245 3.389370 17 O 3.462640 3.304056 4.274512 4.703140 4.854697 18 C 3.043012 3.857137 2.713692 3.379259 2.183433 19 H 3.889324 4.809815 3.381527 4.055935 2.416141 20 C 2.688565 3.355910 3.044072 3.855928 2.924496 21 H 3.361940 4.034654 3.893845 4.811978 3.628093 22 C 2.882961 3.067652 3.401491 3.897681 3.782659 23 C 3.394800 3.896585 2.900302 3.085976 2.848360 6 7 8 9 10 6 H 0.000000 7 C 3.804175 0.000000 8 H 4.888048 1.102905 0.000000 9 C 2.210981 2.522166 3.514198 0.000000 10 H 2.493338 3.293573 4.176537 1.122384 0.000000 11 H 2.600336 3.262121 4.219330 1.126306 1.801126 12 C 3.510773 1.492223 2.213342 1.522888 2.177568 13 H 4.220055 2.123348 2.597337 2.169975 2.898816 14 H 4.168082 2.151803 2.499151 2.177696 2.286614 15 O 4.128803 3.704035 4.098392 4.686947 4.995574 16 O 3.131309 4.829719 5.590437 4.632347 4.730756 17 O 5.615692 3.362766 3.096945 5.314436 5.714841 18 C 2.580068 2.898611 3.648421 2.738773 2.736003 19 H 2.507529 3.599638 4.384980 2.675122 2.245793 20 C 3.674901 2.132934 2.530901 3.099502 3.273842 21 H 4.414413 2.370736 2.454630 3.355716 3.359385 22 C 4.473318 2.814810 2.938874 4.327766 4.659775 23 C 2.976568 3.754891 4.445585 3.904726 4.053258 11 12 13 14 15 11 H 0.000000 12 C 2.171053 0.000000 13 H 2.261023 1.125672 0.000000 14 H 2.902600 1.122459 1.801121 0.000000 15 O 5.662949 4.675631 5.650295 4.975733 0.000000 16 O 5.451259 5.302104 6.293422 5.686246 2.234784 17 O 6.297987 4.623672 5.430002 4.723874 2.234663 18 C 3.809549 3.089710 4.189221 3.245694 2.360254 19 H 3.682065 3.339979 4.414567 3.321107 3.343508 20 C 4.195368 2.714344 3.778454 2.708057 2.361090 21 H 4.424555 2.652314 3.646329 2.218485 3.343124 22 C 5.356656 3.893375 4.837426 4.039643 1.407675 23 C 4.856963 4.314600 5.347967 4.631895 1.409764 16 17 18 19 20 16 O 0.000000 17 O 4.438896 0.000000 18 C 2.504054 3.537747 0.000000 19 H 2.930569 4.535538 1.092424 0.000000 20 C 3.538382 2.504797 1.407092 2.235972 0.000000 21 H 4.535999 2.929204 2.234277 2.700894 1.094292 22 C 3.406020 1.220543 2.329565 3.349507 1.491474 23 C 1.220574 3.407308 1.488985 2.249034 2.329741 21 22 23 21 H 0.000000 22 C 2.250549 0.000000 23 C 3.348705 2.278858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837729 0.701483 1.431973 2 1 0 0.334745 1.256196 2.238438 3 6 0 0.854218 -0.696484 1.438700 4 1 0 0.353656 -1.254177 2.244740 5 6 0 1.324531 -1.354367 0.306329 6 1 0 1.180717 -2.441808 0.198755 7 6 0 1.282997 1.359984 0.286303 8 1 0 1.122671 2.445855 0.178693 9 6 0 2.414236 -0.749113 -0.509518 10 1 0 2.373375 -1.139127 -1.561167 11 1 0 3.392229 -1.101933 -0.076374 12 6 0 2.392910 0.773586 -0.520518 13 1 0 3.361861 1.158798 -0.096390 14 1 0 2.337091 1.147141 -1.577520 15 8 0 -2.157038 -0.011563 0.216391 16 8 0 -1.939725 -2.229353 0.047755 17 8 0 -1.963109 2.209451 0.064052 18 6 0 -0.274346 -0.700628 -1.029185 19 1 0 0.150094 -1.341832 -1.805135 20 6 0 -0.275078 0.706397 -1.015478 21 1 0 0.139005 1.358998 -1.790154 22 6 0 -1.473463 1.132602 -0.236557 23 6 0 -1.461477 -1.146193 -0.248627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590783 0.8576694 0.6504334 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 468.6432712116 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002591 0.001920 -0.006836 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514066343140E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.000136101 0.001108009 0.000327177 2 1 0.000050662 0.000075580 0.000090326 3 6 0.000693784 -0.001721618 0.000041384 4 1 -0.000141917 -0.000066777 0.000426590 5 6 0.000122315 0.000108149 -0.002038734 6 1 0.000059201 -0.000015437 0.000020373 7 6 -0.000792699 0.000349572 0.000806727 8 1 -0.000242758 0.000101171 0.000456010 9 6 -0.000055084 -0.000026378 0.000182295 10 1 0.000181531 0.000122268 -0.000020154 11 1 -0.000173141 -0.000151863 -0.000081691 12 6 0.000446832 -0.000393471 0.000072249 13 1 0.000041885 -0.000051635 0.000118164 14 1 -0.000178912 -0.000022944 0.000056813 15 8 0.000116441 0.000236758 0.000121935 16 8 -0.000091049 -0.000077111 0.000062628 17 8 -0.000085028 -0.000009128 0.000071198 18 6 0.000354423 0.002502543 0.001510780 19 1 -0.000287492 -0.000090617 0.000328255 20 6 0.000166624 -0.002358686 -0.001337281 21 1 0.000541169 0.000445177 -0.000731268 22 6 -0.000352309 0.000024559 -0.000084080 23 6 -0.000510578 -0.000088118 -0.000399698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502543 RMS 0.000652726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493052 RMS 0.000294247 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06012 0.00147 0.00376 0.00749 0.00991 Eigenvalues --- 0.01112 0.01340 0.01424 0.01851 0.02173 Eigenvalues --- 0.02256 0.02628 0.02906 0.03274 0.03398 Eigenvalues --- 0.03698 0.03706 0.04002 0.04081 0.04163 Eigenvalues --- 0.04374 0.04562 0.04822 0.05055 0.06130 Eigenvalues --- 0.06485 0.07353 0.07570 0.08032 0.08104 Eigenvalues --- 0.08693 0.09589 0.09825 0.10225 0.12277 Eigenvalues --- 0.13501 0.15641 0.16936 0.18071 0.27916 Eigenvalues --- 0.31547 0.32239 0.32432 0.32490 0.33830 Eigenvalues --- 0.36097 0.37716 0.39617 0.40319 0.40553 Eigenvalues --- 0.41214 0.41793 0.41905 0.43079 0.44134 Eigenvalues --- 0.45270 0.49145 0.49672 0.54853 0.60850 Eigenvalues --- 0.72952 1.19498 1.20728 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D12 1 0.57852 0.55246 0.14299 -0.13177 -0.13003 D73 D6 D77 D9 D19 1 -0.12983 0.12808 -0.12299 0.12158 0.12034 RFO step: Lambda0=2.796061678D-06 Lambda=-2.32566602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01217506 RMS(Int)= 0.00007804 Iteration 2 RMS(Cart)= 0.00009708 RMS(Int)= 0.00002374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07963 0.00004 0.00000 0.00032 0.00032 2.07995 R2 2.64199 -0.00118 0.00000 -0.00389 -0.00391 2.63808 R3 2.63510 0.00032 0.00000 -0.00180 -0.00182 2.63328 R4 2.07980 0.00006 0.00000 0.00022 0.00022 2.08002 R5 2.62955 0.00099 0.00000 0.00376 0.00377 2.63332 R6 2.08280 -0.00001 0.00000 0.00075 0.00075 2.08355 R7 2.81524 0.00006 0.00000 0.00148 0.00150 2.81674 R8 4.12609 -0.00132 0.00000 -0.04627 -0.04628 4.07981 R9 2.08419 -0.00017 0.00000 -0.00083 -0.00083 2.08336 R10 2.81989 -0.00051 0.00000 -0.00351 -0.00349 2.81640 R11 4.03066 0.00146 0.00000 0.05997 0.05997 4.09063 R12 2.12100 0.00000 0.00000 0.00027 0.00027 2.12127 R13 2.12841 -0.00001 0.00000 -0.00074 -0.00074 2.12767 R14 2.87784 0.00005 0.00000 -0.00017 -0.00012 2.87772 R15 2.12721 0.00007 0.00000 0.00110 0.00110 2.12831 R16 2.12114 0.00002 0.00000 -0.00008 -0.00008 2.12106 R17 2.66012 0.00035 0.00000 0.00205 0.00205 2.66217 R18 2.66407 0.00014 0.00000 -0.00237 -0.00239 2.66168 R19 2.30655 -0.00011 0.00000 0.00011 0.00011 2.30666 R20 2.30649 -0.00002 0.00000 0.00017 0.00017 2.30666 R21 2.06438 -0.00004 0.00000 0.00110 0.00110 2.06549 R22 2.65902 0.00149 0.00000 0.00378 0.00377 2.66279 R23 2.81377 -0.00065 0.00000 0.00103 0.00101 2.81478 R24 2.06791 -0.00026 0.00000 -0.00297 -0.00297 2.06495 R25 2.81848 -0.00046 0.00000 -0.00360 -0.00357 2.81490 A1 2.10120 -0.00019 0.00000 -0.00063 -0.00064 2.10057 A2 2.10598 0.00009 0.00000 0.00109 0.00108 2.10706 A3 2.06279 0.00011 0.00000 0.00004 0.00004 2.06283 A4 2.10000 -0.00016 0.00000 -0.00002 -0.00004 2.09996 A5 2.06328 0.00007 0.00000 0.00010 0.00013 2.06342 A6 2.10614 0.00014 0.00000 0.00028 0.00027 2.10641 A7 2.09647 0.00010 0.00000 -0.00395 -0.00403 2.09244 A8 2.09532 -0.00028 0.00000 -0.00076 -0.00083 2.09448 A9 1.67971 0.00026 0.00000 0.00909 0.00911 1.68882 A10 2.02956 0.00013 0.00000 -0.00204 -0.00207 2.02749 A11 1.71142 -0.00027 0.00000 0.00331 0.00333 1.71475 A12 1.64990 0.00015 0.00000 0.00566 0.00563 1.65553 A13 2.09288 -0.00007 0.00000 0.00021 0.00021 2.09309 A14 2.08997 0.00010 0.00000 0.00206 0.00200 2.09197 A15 1.69459 0.00007 0.00000 -0.00751 -0.00748 1.68712 A16 2.02892 -0.00011 0.00000 0.00083 0.00085 2.02977 A17 1.70717 0.00019 0.00000 0.00575 0.00574 1.71291 A18 1.66386 -0.00006 0.00000 -0.00584 -0.00584 1.65801 A19 1.92337 -0.00018 0.00000 -0.00378 -0.00379 1.91958 A20 1.87263 0.00020 0.00000 0.00496 0.00496 1.87759 A21 1.98225 -0.00001 0.00000 -0.00157 -0.00157 1.98068 A22 1.85781 0.00000 0.00000 0.00036 0.00037 1.85818 A23 1.91789 0.00025 0.00000 0.00068 0.00068 1.91857 A24 1.90514 -0.00027 0.00000 -0.00040 -0.00041 1.90473 A25 1.98169 0.00000 0.00000 0.00088 0.00088 1.98258 A26 1.87764 -0.00007 0.00000 -0.00323 -0.00324 1.87440 A27 1.91919 0.00007 0.00000 0.00337 0.00337 1.92255 A28 1.90433 -0.00002 0.00000 -0.00033 -0.00034 1.90399 A29 1.91799 0.00004 0.00000 0.00057 0.00056 1.91855 A30 1.85847 -0.00002 0.00000 -0.00153 -0.00152 1.85695 A31 1.88435 0.00020 0.00000 -0.00005 -0.00008 1.88428 A32 1.54500 -0.00019 0.00000 0.00128 0.00132 1.54633 A33 1.86901 0.00029 0.00000 0.00968 0.00967 1.87868 A34 1.74527 0.00000 0.00000 -0.00110 -0.00111 1.74416 A35 2.20688 -0.00002 0.00000 -0.00451 -0.00457 2.20231 A36 2.10189 0.00014 0.00000 0.00119 0.00117 2.10306 A37 1.86890 -0.00014 0.00000 -0.00146 -0.00144 1.86746 A38 1.88807 -0.00072 0.00000 -0.01224 -0.01229 1.87578 A39 1.54370 0.00063 0.00000 0.00572 0.00575 1.54945 A40 1.75242 0.00013 0.00000 -0.00903 -0.00904 1.74338 A41 2.20092 -0.00005 0.00000 0.00228 0.00225 2.20317 A42 1.86633 -0.00003 0.00000 0.00028 0.00020 1.86653 A43 2.09825 0.00005 0.00000 0.00502 0.00501 2.10327 A44 2.02980 0.00014 0.00000 -0.00176 -0.00178 2.02802 A45 1.90282 -0.00012 0.00000 0.00052 0.00055 1.90337 A46 2.35052 -0.00002 0.00000 0.00123 0.00122 2.35174 A47 2.02730 -0.00001 0.00000 0.00101 0.00103 2.02833 A48 1.90228 0.00009 0.00000 0.00075 0.00071 1.90298 A49 2.35355 -0.00008 0.00000 -0.00175 -0.00173 2.35182 D1 0.01278 -0.00021 0.00000 -0.01162 -0.01162 0.00116 D2 2.97811 0.00007 0.00000 -0.00927 -0.00927 2.96884 D3 -2.95602 -0.00032 0.00000 -0.01494 -0.01493 -2.97095 D4 0.00931 -0.00004 0.00000 -0.01259 -0.01258 -0.00327 D5 -0.01065 0.00009 0.00000 -0.00456 -0.00456 -0.01521 D6 2.71929 -0.00015 0.00000 0.00415 0.00415 2.72344 D7 -1.81317 -0.00015 0.00000 -0.00676 -0.00677 -1.81994 D8 2.95765 0.00018 0.00000 -0.00142 -0.00141 2.95624 D9 -0.59560 -0.00006 0.00000 0.00729 0.00730 -0.58830 D10 1.15513 -0.00007 0.00000 -0.00362 -0.00362 1.15151 D11 -2.94352 -0.00017 0.00000 -0.01424 -0.01421 -2.95773 D12 0.58222 -0.00003 0.00000 0.00630 0.00630 0.58852 D13 -1.14431 -0.00031 0.00000 -0.00565 -0.00564 -1.14995 D14 0.02117 0.00008 0.00000 -0.01191 -0.01189 0.00928 D15 -2.73628 0.00022 0.00000 0.00863 0.00862 -2.72766 D16 1.82038 -0.00006 0.00000 -0.00332 -0.00332 1.81706 D17 -2.72105 -0.00014 0.00000 0.00833 0.00833 -2.71272 D18 1.54630 -0.00015 0.00000 0.00711 0.00712 1.55342 D19 -0.56066 0.00005 0.00000 0.00516 0.00517 -0.55549 D20 0.79048 0.00000 0.00000 0.02854 0.02854 0.81902 D21 -1.22535 -0.00002 0.00000 0.02732 0.02732 -1.19803 D22 2.95087 0.00018 0.00000 0.02536 0.02538 2.97625 D23 -0.97756 0.00021 0.00000 0.02222 0.02223 -0.95533 D24 -2.99339 0.00019 0.00000 0.02100 0.02102 -2.97238 D25 1.18283 0.00039 0.00000 0.01905 0.01907 1.20190 D26 -3.05084 -0.00018 0.00000 0.00299 0.00303 -3.04781 D27 1.00074 -0.00014 0.00000 0.00533 0.00538 1.00612 D28 -0.94496 -0.00008 0.00000 0.00436 0.00439 -0.94058 D29 -0.92698 -0.00008 0.00000 0.00176 0.00178 -0.92520 D30 3.12459 -0.00004 0.00000 0.00409 0.00413 3.12872 D31 1.17889 0.00002 0.00000 0.00313 0.00313 1.18203 D32 1.12167 0.00004 0.00000 0.00134 0.00136 1.12303 D33 -1.10994 0.00007 0.00000 0.00368 0.00371 -1.10623 D34 -3.05564 0.00014 0.00000 0.00271 0.00272 -3.05292 D35 0.56603 0.00001 0.00000 0.00400 0.00400 0.57002 D36 -1.54305 0.00009 0.00000 0.00612 0.00613 -1.53692 D37 2.72293 0.00012 0.00000 0.00796 0.00797 2.73090 D38 -2.97261 -0.00021 0.00000 0.01225 0.01224 -2.96037 D39 1.20150 -0.00014 0.00000 0.01437 0.01437 1.21587 D40 -0.81571 -0.00011 0.00000 0.01620 0.01621 -0.79950 D41 -1.20222 -0.00006 0.00000 0.01587 0.01585 -1.18637 D42 2.97189 0.00002 0.00000 0.01799 0.01798 2.98986 D43 0.95468 0.00005 0.00000 0.01982 0.01982 0.97450 D44 -1.00860 0.00006 0.00000 0.00564 0.00555 -1.00304 D45 3.04580 0.00003 0.00000 0.00361 0.00359 3.04939 D46 0.94334 -0.00015 0.00000 -0.00195 -0.00193 0.94142 D47 -3.13131 0.00007 0.00000 0.00587 0.00581 -3.12550 D48 0.92309 0.00004 0.00000 0.00385 0.00385 0.92694 D49 -1.17937 -0.00014 0.00000 -0.00171 -0.00167 -1.18104 D50 1.10178 0.00016 0.00000 0.00520 0.00514 1.10691 D51 -1.12701 0.00013 0.00000 0.00317 0.00317 -1.12384 D52 3.05372 -0.00005 0.00000 -0.00239 -0.00234 3.05137 D53 -0.00177 0.00008 0.00000 -0.00844 -0.00843 -0.01020 D54 2.09222 -0.00003 0.00000 -0.01221 -0.01221 2.08001 D55 -2.15933 -0.00005 0.00000 -0.01392 -0.01392 -2.17325 D56 2.16160 0.00003 0.00000 -0.01402 -0.01401 2.14758 D57 -2.02759 -0.00008 0.00000 -0.01780 -0.01780 -2.04539 D58 0.00404 -0.00010 0.00000 -0.01951 -0.01951 -0.01546 D59 -2.09033 0.00002 0.00000 -0.01343 -0.01342 -2.10375 D60 0.00366 -0.00009 0.00000 -0.01720 -0.01720 -0.01354 D61 2.03530 -0.00011 0.00000 -0.01891 -0.01891 2.01638 D62 3.12086 0.00011 0.00000 -0.00552 -0.00552 3.11535 D63 -0.01152 0.00005 0.00000 -0.00498 -0.00498 -0.01650 D64 -3.12639 -0.00001 0.00000 0.01082 0.01083 -3.11556 D65 0.00522 0.00006 0.00000 0.01151 0.01151 0.01673 D66 0.00483 -0.00004 0.00000 -0.00695 -0.00692 -0.00209 D67 1.78125 0.00018 0.00000 -0.00819 -0.00820 1.77306 D68 -1.86930 0.00013 0.00000 0.00832 0.00832 -1.86098 D69 -1.76064 -0.00001 0.00000 -0.01446 -0.01440 -1.77505 D70 0.01578 0.00022 0.00000 -0.01569 -0.01567 0.00010 D71 2.64841 0.00016 0.00000 0.00082 0.00085 2.64925 D72 1.86404 0.00002 0.00000 -0.00481 -0.00478 1.85926 D73 -2.64272 0.00024 0.00000 -0.00604 -0.00605 -2.64878 D74 -0.01010 0.00019 0.00000 0.01047 0.01046 0.00037 D75 1.94920 0.00010 0.00000 -0.00426 -0.00427 1.94493 D76 -1.20504 0.00019 0.00000 -0.00337 -0.00339 -1.20842 D77 -2.68996 -0.00009 0.00000 -0.00315 -0.00312 -2.69309 D78 0.43899 0.00000 0.00000 -0.00226 -0.00224 0.43675 D79 0.00340 -0.00017 0.00000 -0.01393 -0.01393 -0.01053 D80 3.13236 -0.00007 0.00000 -0.01304 -0.01304 3.11931 D81 -1.95501 0.00059 0.00000 0.01322 0.01323 -1.94178 D82 1.19819 0.00051 0.00000 0.01393 0.01393 1.21211 D83 0.01369 -0.00016 0.00000 -0.00377 -0.00378 0.00990 D84 -3.11630 -0.00024 0.00000 -0.00307 -0.00308 -3.11938 D85 2.68221 -0.00024 0.00000 0.01072 0.01074 2.69296 D86 -0.44777 -0.00032 0.00000 0.01143 0.01144 -0.43633 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.044434 0.001800 NO RMS Displacement 0.012174 0.001200 NO Predicted change in Energy=-1.169371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195650 0.627108 -0.060158 2 1 0 0.560208 0.017034 0.457472 3 6 0 -0.104447 2.020111 -0.051589 4 1 0 0.724961 2.519431 0.472149 5 6 0 -0.954620 2.741374 -0.887536 6 1 0 -0.792997 3.821960 -1.035423 7 6 0 -1.134889 0.034050 -0.901508 8 1 0 -1.116072 -1.056064 -1.065015 9 6 0 -2.329985 2.238397 -1.165279 10 1 0 -2.697276 2.646499 -2.144371 11 1 0 -3.010923 2.653964 -0.370730 12 6 0 -2.431994 0.718992 -1.165308 13 1 0 -3.151916 0.398122 -0.360822 14 1 0 -2.865555 0.364755 -2.138120 15 8 0 2.049049 1.192266 -2.414401 16 8 0 1.945463 3.423675 -2.467421 17 8 0 1.650565 -1.004580 -2.503164 18 6 0 -0.124979 2.045643 -2.755338 19 1 0 -0.787129 2.740998 -3.277549 20 6 0 -0.219000 0.639744 -2.767000 21 1 0 -0.966620 0.046828 -3.299501 22 6 0 1.157971 0.110819 -2.559525 23 6 0 1.309635 2.384341 -2.541254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100660 0.000000 3 C 1.396012 2.170997 0.000000 4 H 2.170659 2.507857 1.100700 0.000000 5 C 2.393890 3.394964 1.393493 2.172325 0.000000 6 H 3.393382 4.305504 2.165338 2.504707 1.102569 7 C 1.393470 2.172664 2.393452 3.394569 2.713355 8 H 2.165636 2.505877 3.393120 4.305396 3.805010 9 C 2.893601 3.990111 2.498194 3.477477 1.490555 10 H 3.831451 4.928983 3.390407 4.309760 2.150694 11 H 3.482867 4.515783 2.991859 3.832150 2.122053 12 C 2.496204 3.475548 2.889767 3.986128 2.519885 13 H 2.980326 3.820301 3.466055 4.497107 3.255206 14 H 3.393398 4.312060 3.836343 4.934363 3.296051 15 O 3.301596 3.441725 3.302386 3.441910 3.708514 16 O 4.266153 4.698844 3.465309 3.308830 3.372247 17 O 3.469754 3.316314 4.270720 4.704028 4.840394 18 C 3.046511 3.860944 2.703948 3.370986 2.158941 19 H 3.894866 4.815151 3.375286 4.049166 2.395874 20 C 2.706972 3.375227 3.048277 3.862172 2.913824 21 H 3.380009 4.055482 3.896937 4.816695 3.616393 22 C 2.888889 3.077075 3.395415 3.896146 3.765422 23 C 3.392578 3.893346 2.886300 3.072571 2.826501 6 7 8 9 10 6 H 0.000000 7 C 3.805666 0.000000 8 H 4.888800 1.102468 0.000000 9 C 2.210626 2.521304 3.512422 0.000000 10 H 2.497549 3.287956 4.168236 1.122529 0.000000 11 H 2.593304 3.265758 4.223363 1.125913 1.801175 12 C 3.511637 1.490375 2.211908 1.522825 2.178123 13 H 4.212155 2.119737 2.599078 2.170100 2.905675 14 H 4.178960 2.152622 2.496192 2.178024 2.287950 15 O 4.110243 3.710496 4.110210 4.672326 4.971449 16 O 3.115833 4.840477 5.604266 4.623842 4.718409 17 O 5.605422 3.376805 3.118526 5.305810 5.688834 18 C 2.561183 2.916010 3.668794 2.725343 2.711276 19 H 2.489105 3.618575 4.406948 2.663587 2.222989 20 C 3.668015 2.164667 2.564616 3.094747 3.249090 21 H 4.405430 2.403924 2.496324 3.349126 3.329833 22 C 4.461136 2.830570 2.960819 4.316983 4.633028 23 C 2.958942 3.766741 4.460911 3.893770 4.035044 11 12 13 14 15 11 H 0.000000 12 C 2.170398 0.000000 13 H 2.260266 1.126252 0.000000 14 H 2.895734 1.122417 1.800529 0.000000 15 O 5.649466 4.675893 5.647822 4.991437 0.000000 16 O 5.436389 5.307818 6.290866 5.710633 2.234441 17 O 6.297753 4.629023 5.442521 4.733253 2.234458 18 C 3.792767 3.100084 4.196473 3.273699 2.360273 19 H 3.660933 3.354944 4.425899 3.356290 3.344773 20 C 4.194523 2.732955 3.801325 2.734111 2.360859 21 H 4.421994 2.674679 3.678962 2.248519 3.345099 22 C 5.351456 3.898919 4.846851 4.053496 1.408762 23 C 4.842633 4.320464 5.348345 4.655477 1.408498 16 17 18 19 20 16 O 0.000000 17 O 4.438208 0.000000 18 C 2.503716 3.538363 0.000000 19 H 2.930770 4.535569 1.093008 0.000000 20 C 3.539056 2.503735 1.409088 2.235777 0.000000 21 H 4.536042 2.930745 2.236009 2.700232 1.092722 22 C 3.406411 1.220632 2.329774 3.349151 1.489583 23 C 1.220632 3.406240 1.489519 2.250724 2.330517 21 22 23 21 H 0.000000 22 C 2.250676 0.000000 23 C 3.349663 2.278648 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841823 0.696914 1.436202 2 1 0 0.340776 1.251707 2.244044 3 6 0 0.842855 -0.699096 1.434408 4 1 0 0.341497 -1.256148 2.240556 5 6 0 1.301531 -1.356327 0.294458 6 1 0 1.154972 -2.444212 0.191088 7 6 0 1.303386 1.357024 0.299112 8 1 0 1.154884 2.444586 0.196195 9 6 0 2.400462 -0.761019 -0.517769 10 1 0 2.343799 -1.136921 -1.573970 11 1 0 3.375395 -1.135902 -0.097473 12 6 0 2.405554 0.761769 -0.508426 13 1 0 3.377681 1.124198 -0.070183 14 1 0 2.367754 1.150864 -1.560565 15 8 0 -2.149299 0.000123 0.224505 16 8 0 -1.949785 -2.219022 0.056237 17 8 0 -1.952148 2.219183 0.052143 18 6 0 -0.276269 -0.704299 -1.027069 19 1 0 0.142930 -1.350385 -1.802641 20 6 0 -0.276793 0.704788 -1.028821 21 1 0 0.141473 1.349846 -1.805349 22 6 0 -1.466022 1.139454 -0.244182 23 6 0 -1.465078 -1.139193 -0.242043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583294 0.8586638 0.6513534 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 468.6917946835 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000258 0.000121 0.003034 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514905804830E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000143876 -0.001033204 -0.000095107 2 1 -0.000052530 -0.000034358 0.000053058 3 6 0.000278427 0.000925642 -0.000214304 4 1 -0.000114441 0.000075376 0.000161561 5 6 -0.000059628 0.000390414 0.000242203 6 1 0.000094376 -0.000085833 -0.000153143 7 6 0.000247503 -0.000072385 -0.000189701 8 1 -0.000007094 0.000124708 -0.000154970 9 6 0.000227577 -0.000150370 -0.000138076 10 1 -0.000167751 0.000033131 0.000063580 11 1 0.000043899 -0.000015463 0.000052022 12 6 -0.000250592 -0.000186049 -0.000061576 13 1 -0.000002071 0.000033992 0.000000229 14 1 0.000179463 -0.000039509 -0.000056592 15 8 0.000195125 -0.000091222 -0.000223972 16 8 -0.000085843 -0.000004373 0.000106924 17 8 -0.000077626 0.000027410 0.000129683 18 6 -0.000057855 -0.000072749 0.000202637 19 1 0.000103013 -0.000107637 -0.000213585 20 6 0.000334251 0.000263351 0.000660197 21 1 -0.000129978 0.000067106 0.000092505 22 6 -0.000361147 -0.000308746 -0.000141344 23 6 -0.000193203 0.000260770 -0.000122231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033204 RMS 0.000242749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003746 RMS 0.000119151 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05994 0.00053 0.00375 0.00868 0.01018 Eigenvalues --- 0.01112 0.01352 0.01447 0.01852 0.02174 Eigenvalues --- 0.02276 0.02644 0.02908 0.03298 0.03399 Eigenvalues --- 0.03704 0.03739 0.04002 0.04080 0.04165 Eigenvalues --- 0.04380 0.04568 0.04821 0.05072 0.06134 Eigenvalues --- 0.06575 0.07360 0.07583 0.08040 0.08108 Eigenvalues --- 0.08694 0.09604 0.09837 0.10226 0.12278 Eigenvalues --- 0.13501 0.15638 0.16935 0.18068 0.27918 Eigenvalues --- 0.31578 0.32239 0.32433 0.32490 0.33830 Eigenvalues --- 0.36253 0.37770 0.39611 0.40316 0.40554 Eigenvalues --- 0.41214 0.41823 0.41909 0.43079 0.44137 Eigenvalues --- 0.45291 0.49140 0.49671 0.54865 0.60865 Eigenvalues --- 0.72952 1.19496 1.20728 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D12 1 0.57368 0.55677 0.14198 -0.13101 -0.13098 D73 D6 D9 D77 D35 1 -0.12933 0.12746 0.12136 -0.12120 -0.11942 RFO step: Lambda0=4.425857953D-07 Lambda=-3.05487044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00936639 RMS(Int)= 0.00006140 Iteration 2 RMS(Cart)= 0.00007327 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07995 0.00001 0.00000 -0.00002 -0.00002 2.07992 R2 2.63808 0.00100 0.00000 0.00124 0.00123 2.63931 R3 2.63328 -0.00011 0.00000 -0.00055 -0.00056 2.63272 R4 2.08002 0.00002 0.00000 -0.00014 -0.00014 2.07988 R5 2.63332 0.00000 0.00000 -0.00046 -0.00046 2.63286 R6 2.08355 -0.00005 0.00000 -0.00020 -0.00020 2.08336 R7 2.81674 0.00008 0.00000 -0.00003 -0.00002 2.81672 R8 4.07981 0.00000 0.00000 0.00592 0.00592 4.08572 R9 2.08336 -0.00010 0.00000 0.00000 0.00000 2.08336 R10 2.81640 -0.00006 0.00000 0.00016 0.00016 2.81656 R11 4.09063 -0.00047 0.00000 -0.00389 -0.00389 4.08674 R12 2.12127 0.00001 0.00000 -0.00033 -0.00033 2.12094 R13 2.12767 0.00000 0.00000 0.00053 0.00053 2.12819 R14 2.87772 0.00008 0.00000 0.00012 0.00013 2.87785 R15 2.12831 -0.00001 0.00000 -0.00036 -0.00036 2.12795 R16 2.12106 -0.00001 0.00000 0.00011 0.00011 2.12117 R17 2.66217 0.00017 0.00000 0.00005 0.00006 2.66223 R18 2.66168 0.00026 0.00000 0.00048 0.00048 2.66216 R19 2.30666 -0.00004 0.00000 -0.00007 -0.00007 2.30659 R20 2.30666 -0.00005 0.00000 -0.00012 -0.00012 2.30654 R21 2.06549 -0.00003 0.00000 -0.00012 -0.00012 2.06536 R22 2.66279 -0.00009 0.00000 -0.00083 -0.00084 2.66195 R23 2.81478 -0.00019 0.00000 -0.00013 -0.00014 2.81465 R24 2.06495 0.00001 0.00000 0.00046 0.00046 2.06541 R25 2.81490 -0.00029 0.00000 0.00004 0.00004 2.81495 A1 2.10057 0.00006 0.00000 -0.00037 -0.00036 2.10020 A2 2.10706 0.00001 0.00000 -0.00029 -0.00029 2.10677 A3 2.06283 -0.00007 0.00000 0.00074 0.00073 2.06356 A4 2.09996 0.00010 0.00000 0.00053 0.00053 2.10049 A5 2.06342 -0.00012 0.00000 -0.00041 -0.00043 2.06299 A6 2.10641 0.00003 0.00000 0.00070 0.00070 2.10711 A7 2.09244 -0.00001 0.00000 0.00171 0.00170 2.09414 A8 2.09448 -0.00003 0.00000 -0.00261 -0.00263 2.09186 A9 1.68882 0.00005 0.00000 -0.00031 -0.00030 1.68852 A10 2.02749 0.00007 0.00000 0.00186 0.00188 2.02937 A11 1.71475 0.00004 0.00000 -0.00388 -0.00388 1.71088 A12 1.65553 -0.00018 0.00000 0.00170 0.00168 1.65721 A13 2.09309 0.00002 0.00000 -0.00030 -0.00030 2.09279 A14 2.09197 0.00007 0.00000 0.00251 0.00249 2.09446 A15 1.68712 0.00006 0.00000 0.00065 0.00067 1.68779 A16 2.02977 -0.00008 0.00000 -0.00106 -0.00104 2.02873 A17 1.71291 0.00001 0.00000 0.00009 0.00009 1.71301 A18 1.65801 -0.00012 0.00000 -0.00373 -0.00375 1.65426 A19 1.91958 0.00001 0.00000 0.00242 0.00244 1.92202 A20 1.87759 -0.00005 0.00000 -0.00302 -0.00300 1.87459 A21 1.98068 0.00013 0.00000 0.00148 0.00140 1.98208 A22 1.85818 -0.00001 0.00000 -0.00041 -0.00042 1.85777 A23 1.91857 -0.00009 0.00000 0.00057 0.00058 1.91915 A24 1.90473 -0.00001 0.00000 -0.00128 -0.00125 1.90348 A25 1.98258 0.00003 0.00000 -0.00085 -0.00092 1.98165 A26 1.87440 -0.00001 0.00000 0.00166 0.00169 1.87608 A27 1.92255 -0.00008 0.00000 -0.00165 -0.00162 1.92093 A28 1.90399 0.00002 0.00000 0.00012 0.00014 1.90414 A29 1.91855 0.00000 0.00000 0.00015 0.00017 1.91872 A30 1.85695 0.00005 0.00000 0.00072 0.00071 1.85766 A31 1.88428 -0.00003 0.00000 0.00011 0.00010 1.88437 A32 1.54633 0.00008 0.00000 0.00077 0.00077 1.54710 A33 1.87868 -0.00005 0.00000 -0.00016 -0.00017 1.87851 A34 1.74416 0.00001 0.00000 -0.00053 -0.00052 1.74364 A35 2.20231 -0.00007 0.00000 -0.00036 -0.00037 2.20194 A36 2.10306 -0.00002 0.00000 0.00039 0.00039 2.10345 A37 1.86746 0.00006 0.00000 -0.00010 -0.00009 1.86736 A38 1.87578 0.00023 0.00000 0.00061 0.00059 1.87637 A39 1.54945 -0.00015 0.00000 -0.00197 -0.00196 1.54749 A40 1.74338 -0.00009 0.00000 0.00468 0.00469 1.74807 A41 2.20317 -0.00010 0.00000 -0.00117 -0.00117 2.20200 A42 1.86653 0.00014 0.00000 0.00063 0.00063 1.86717 A43 2.10327 -0.00003 0.00000 -0.00090 -0.00089 2.10237 A44 2.02802 0.00008 0.00000 0.00029 0.00029 2.02832 A45 1.90337 -0.00007 0.00000 -0.00045 -0.00046 1.90290 A46 2.35174 -0.00001 0.00000 0.00018 0.00018 2.35192 A47 2.02833 0.00011 0.00000 0.00000 0.00001 2.02834 A48 1.90298 -0.00010 0.00000 -0.00004 -0.00005 1.90293 A49 2.35182 -0.00002 0.00000 0.00006 0.00007 2.35189 D1 0.00116 -0.00004 0.00000 0.00120 0.00121 0.00237 D2 2.96884 0.00001 0.00000 0.00649 0.00650 2.97533 D3 -2.97095 -0.00004 0.00000 0.00073 0.00073 -2.97022 D4 -0.00327 0.00001 0.00000 0.00602 0.00602 0.00275 D5 -0.01521 -0.00005 0.00000 -0.00203 -0.00202 -0.01724 D6 2.72344 -0.00001 0.00000 0.00097 0.00099 2.72442 D7 -1.81994 -0.00011 0.00000 -0.00247 -0.00247 -1.82241 D8 2.95624 -0.00004 0.00000 -0.00156 -0.00155 2.95469 D9 -0.58830 -0.00001 0.00000 0.00144 0.00146 -0.58684 D10 1.15151 -0.00010 0.00000 -0.00200 -0.00200 1.14951 D11 -2.95773 0.00004 0.00000 0.00320 0.00319 -2.95454 D12 0.58852 -0.00007 0.00000 0.00010 0.00008 0.58860 D13 -1.14995 0.00012 0.00000 -0.00114 -0.00114 -1.15108 D14 0.00928 0.00010 0.00000 0.00849 0.00849 0.01776 D15 -2.72766 -0.00001 0.00000 0.00539 0.00538 -2.72228 D16 1.81706 0.00018 0.00000 0.00415 0.00416 1.82122 D17 -2.71272 0.00000 0.00000 -0.01906 -0.01906 -2.73177 D18 1.55342 0.00003 0.00000 -0.01817 -0.01818 1.53524 D19 -0.55549 -0.00002 0.00000 -0.01539 -0.01540 -0.57088 D20 0.81902 -0.00009 0.00000 -0.02207 -0.02206 0.79695 D21 -1.19803 -0.00006 0.00000 -0.02118 -0.02118 -1.21922 D22 2.97625 -0.00010 0.00000 -0.01840 -0.01840 2.95784 D23 -0.95533 -0.00006 0.00000 -0.01891 -0.01891 -0.97424 D24 -2.97238 -0.00003 0.00000 -0.01802 -0.01803 -2.99041 D25 1.20190 -0.00007 0.00000 -0.01524 -0.01525 1.18665 D26 -3.04781 -0.00003 0.00000 -0.00628 -0.00628 -3.05409 D27 1.00612 0.00002 0.00000 -0.00615 -0.00614 0.99998 D28 -0.94058 -0.00003 0.00000 -0.00578 -0.00577 -0.94635 D29 -0.92520 -0.00001 0.00000 -0.00547 -0.00547 -0.93068 D30 3.12872 0.00004 0.00000 -0.00535 -0.00533 3.12339 D31 1.18203 -0.00002 0.00000 -0.00497 -0.00496 1.17706 D32 1.12303 0.00003 0.00000 -0.00388 -0.00386 1.11917 D33 -1.10623 0.00008 0.00000 -0.00375 -0.00373 -1.10995 D34 -3.05292 0.00003 0.00000 -0.00338 -0.00336 -3.05628 D35 0.57002 0.00004 0.00000 -0.01667 -0.01667 0.55336 D36 -1.53692 0.00001 0.00000 -0.01745 -0.01744 -1.55437 D37 2.73090 0.00000 0.00000 -0.01837 -0.01837 2.71252 D38 -2.96037 0.00009 0.00000 -0.01365 -0.01364 -2.97401 D39 1.21587 0.00007 0.00000 -0.01442 -0.01441 1.20146 D40 -0.79950 0.00006 0.00000 -0.01534 -0.01534 -0.81484 D41 -1.18637 0.00003 0.00000 -0.01569 -0.01568 -1.20205 D42 2.98986 0.00000 0.00000 -0.01647 -0.01646 2.97341 D43 0.97450 -0.00001 0.00000 -0.01739 -0.01739 0.95711 D44 -1.00304 -0.00008 0.00000 -0.00548 -0.00549 -1.00853 D45 3.04939 0.00004 0.00000 -0.00361 -0.00361 3.04578 D46 0.94142 0.00011 0.00000 -0.00269 -0.00269 0.93872 D47 -3.12550 -0.00012 0.00000 -0.00535 -0.00536 -3.13085 D48 0.92694 0.00000 0.00000 -0.00348 -0.00348 0.92346 D49 -1.18104 0.00007 0.00000 -0.00256 -0.00256 -1.18360 D50 1.10691 -0.00002 0.00000 -0.00350 -0.00353 1.10338 D51 -1.12384 0.00010 0.00000 -0.00164 -0.00166 -1.12549 D52 3.05137 0.00017 0.00000 -0.00072 -0.00074 3.05063 D53 -0.01020 0.00001 0.00000 0.02206 0.02206 0.01186 D54 2.08001 0.00002 0.00000 0.02370 0.02370 2.10371 D55 -2.17325 0.00009 0.00000 0.02473 0.02474 -2.14851 D56 2.14758 0.00005 0.00000 0.02674 0.02673 2.17431 D57 -2.04539 0.00007 0.00000 0.02838 0.02837 -2.01702 D58 -0.01546 0.00014 0.00000 0.02940 0.02941 0.01394 D59 -2.10375 -0.00001 0.00000 0.02583 0.02583 -2.07792 D60 -0.01354 0.00000 0.00000 0.02747 0.02748 0.01393 D61 2.01638 0.00007 0.00000 0.02850 0.02851 2.04490 D62 3.11535 0.00001 0.00000 0.00971 0.00971 3.12506 D63 -0.01650 0.00003 0.00000 0.00841 0.00841 -0.00809 D64 -3.11556 -0.00005 0.00000 -0.00957 -0.00958 -3.12514 D65 0.01673 -0.00005 0.00000 -0.00792 -0.00792 0.00881 D66 -0.00209 0.00002 0.00000 0.00727 0.00727 0.00518 D67 1.77306 -0.00004 0.00000 0.00461 0.00460 1.77766 D68 -1.86098 -0.00003 0.00000 0.00148 0.00148 -1.85950 D69 -1.77505 -0.00001 0.00000 0.00655 0.00656 -1.76849 D70 0.00010 -0.00008 0.00000 0.00389 0.00389 0.00399 D71 2.64925 -0.00007 0.00000 0.00076 0.00077 2.65002 D72 1.85926 0.00004 0.00000 0.00656 0.00657 1.86582 D73 -2.64878 -0.00002 0.00000 0.00390 0.00390 -2.64488 D74 0.00037 -0.00002 0.00000 0.00078 0.00078 0.00114 D75 1.94493 0.00001 0.00000 0.00395 0.00394 1.94886 D76 -1.20842 0.00001 0.00000 0.00604 0.00603 -1.20239 D77 -2.69309 0.00011 0.00000 0.00462 0.00462 -2.68847 D78 0.43675 0.00011 0.00000 0.00671 0.00671 0.44347 D79 -0.01053 0.00004 0.00000 0.00436 0.00437 -0.00616 D80 3.11931 0.00004 0.00000 0.00646 0.00646 3.12577 D81 -1.94178 -0.00027 0.00000 -0.00840 -0.00840 -1.95018 D82 1.21211 -0.00024 0.00000 -0.01004 -0.01004 1.20208 D83 0.00990 -0.00001 0.00000 -0.00568 -0.00568 0.00423 D84 -3.11938 0.00002 0.00000 -0.00732 -0.00732 -3.12670 D85 2.69296 -0.00003 0.00000 -0.00871 -0.00871 2.68424 D86 -0.43633 0.00000 0.00000 -0.01035 -0.01036 -0.44668 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.042859 0.001800 NO RMS Displacement 0.009367 0.001200 NO Predicted change in Energy=-1.526588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198835 0.627428 -0.057510 2 1 0 0.553039 0.016177 0.464490 3 6 0 -0.102761 2.020772 -0.051546 4 1 0 0.726690 2.518770 0.473227 5 6 0 -0.952674 2.742910 -0.886592 6 1 0 -0.787730 3.822037 -1.040561 7 6 0 -1.136750 0.035075 -0.900343 8 1 0 -1.119417 -1.055354 -1.061899 9 6 0 -2.329673 2.240663 -1.157403 10 1 0 -2.710369 2.660720 -2.126061 11 1 0 -3.000975 2.645314 -0.348750 12 6 0 -2.431243 0.721252 -1.174048 13 1 0 -3.162519 0.392182 -0.383502 14 1 0 -2.849542 0.376404 -2.156927 15 8 0 2.051357 1.194827 -2.425562 16 8 0 1.939888 3.426116 -2.475984 17 8 0 1.655969 -1.003585 -2.490768 18 6 0 -0.126850 2.041340 -2.757520 19 1 0 -0.792695 2.732379 -3.280622 20 6 0 -0.216962 0.635592 -2.763204 21 1 0 -0.963210 0.039270 -3.294328 22 6 0 1.161636 0.110450 -2.556765 23 6 0 1.307426 2.384729 -2.549216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100648 0.000000 3 C 1.396664 2.171351 0.000000 4 H 2.171509 2.508626 1.100626 0.000000 5 C 2.393933 3.395242 1.393248 2.172467 0.000000 6 H 3.393923 4.306671 2.166077 2.506697 1.102465 7 C 1.393174 2.172213 2.394281 3.395268 2.714120 8 H 2.165185 2.505025 3.393664 4.305704 3.805962 9 C 2.890114 3.986088 2.496079 3.475292 1.490542 10 H 3.836793 4.935017 3.393047 4.311592 2.152331 11 H 3.465353 4.494968 2.979602 3.819312 2.119985 12 C 2.497820 3.476762 2.893197 3.989627 2.521090 13 H 2.990825 3.829600 3.482042 4.514677 3.265339 14 H 3.390696 4.310354 3.831629 4.929186 3.288192 15 O 3.315566 3.462163 3.310341 3.451166 3.713380 16 O 4.272681 4.711414 3.467752 3.315565 3.370437 17 O 3.467167 3.315104 4.264935 4.696361 4.838866 18 C 3.048669 3.865861 2.706159 3.375529 2.162072 19 H 3.895118 4.818156 3.377770 4.055311 2.399392 20 C 2.705767 3.375586 3.047106 3.861518 2.916116 21 H 3.377453 4.053178 3.896454 4.816446 3.620355 22 C 2.892132 3.083384 3.394725 3.894873 3.766913 23 C 3.400813 3.906605 2.891271 3.080647 2.828544 6 7 8 9 10 6 H 0.000000 7 C 3.805596 0.000000 8 H 4.888703 1.102468 0.000000 9 C 2.211784 2.520667 3.512487 0.000000 10 H 2.494697 3.297374 4.180045 1.122353 0.000000 11 H 2.600333 3.254680 4.212338 1.126192 1.800978 12 C 3.511954 1.490459 2.211288 1.522892 2.178480 13 H 4.223181 2.120941 2.594195 2.170124 2.896069 14 H 4.167701 2.151550 2.498470 2.178250 2.288759 15 O 4.108634 3.719589 4.120279 4.679254 4.991250 16 O 3.107585 4.842262 5.607366 4.623105 4.725798 17 O 5.600124 3.377505 3.122037 5.309270 5.711834 18 C 2.560389 2.914465 3.667402 2.729933 2.730741 19 H 2.491035 3.613801 4.401864 2.666861 2.239558 20 C 3.666975 2.162610 2.562842 3.101354 3.274779 21 H 4.406766 2.400270 2.491253 3.358541 3.359972 22 C 4.458114 2.834077 2.965961 4.322645 4.656373 23 C 2.954923 3.770100 4.464958 3.896971 4.049433 11 12 13 14 15 11 H 0.000000 12 C 2.169729 0.000000 13 H 2.259184 1.126062 0.000000 14 H 2.905234 1.122473 1.800900 0.000000 15 O 5.651824 4.678062 5.656743 4.976022 0.000000 16 O 5.435706 5.302651 6.294266 5.686930 2.234640 17 O 6.292045 4.627539 5.441191 4.723923 2.234636 18 C 3.798361 3.091964 4.191774 3.247426 2.360373 19 H 3.671505 3.341725 4.414283 3.323241 3.344223 20 C 4.197535 2.726865 3.794540 2.713896 2.360512 21 H 4.429490 2.667547 3.665298 2.228361 3.343303 22 C 5.350532 3.897918 4.847758 4.039821 1.408791 23 C 4.844819 4.316930 5.351725 4.633319 1.408755 16 17 18 19 20 16 O 0.000000 17 O 4.438815 0.000000 18 C 2.503651 3.538526 0.000000 19 H 2.931846 4.536216 1.092942 0.000000 20 C 3.538576 2.503795 1.408645 2.235108 0.000000 21 H 4.535238 2.931442 2.235161 2.698537 1.092968 22 C 3.406735 1.220571 2.329986 3.349313 1.489605 23 C 1.220597 3.406695 1.489447 2.250850 2.330028 21 22 23 21 H 0.000000 22 C 2.250341 0.000000 23 C 3.348456 2.278960 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847378 0.703032 1.434152 2 1 0 0.352283 1.262108 2.242695 3 6 0 0.843497 -0.693623 1.437342 4 1 0 0.343492 -1.246499 2.247096 5 6 0 1.301513 -1.355889 0.300344 6 1 0 1.149643 -2.442960 0.197186 7 6 0 1.305758 1.358218 0.293295 8 1 0 1.158853 2.445725 0.187544 9 6 0 2.403840 -0.763867 -0.509657 10 1 0 2.363510 -1.154894 -1.560917 11 1 0 3.375951 -1.126535 -0.071729 12 6 0 2.400898 0.758980 -0.520983 13 1 0 3.377220 1.132442 -0.102253 14 1 0 2.344380 1.133725 -1.577543 15 8 0 -2.155324 -0.002133 0.217806 16 8 0 -1.946839 -2.221194 0.056816 17 8 0 -1.952206 2.217617 0.059521 18 6 0 -0.276069 -0.703449 -1.026348 19 1 0 0.145345 -1.347756 -1.802106 20 6 0 -0.278181 0.705195 -1.026394 21 1 0 0.138192 1.350771 -1.803854 22 6 0 -1.468502 1.138476 -0.242605 23 6 0 -1.465783 -1.140482 -0.244022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580645 0.8579715 0.6508955 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 468.6190845463 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000907 -0.000313 -0.000220 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515015740708E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.000032729 -0.000462426 0.000001742 2 1 0.000004995 -0.000020995 0.000001417 3 6 -0.000004999 0.000516067 -0.000004834 4 1 -0.000005106 0.000012523 0.000025495 5 6 0.000045385 0.000038536 -0.000112116 6 1 -0.000002584 -0.000079714 0.000008741 7 6 0.000127072 -0.000168967 -0.000086245 8 1 -0.000000584 0.000058116 -0.000095934 9 6 -0.000035128 0.000084514 0.000055889 10 1 0.000070563 -0.000016369 -0.000038472 11 1 -0.000026597 0.000024550 -0.000029485 12 6 0.000058469 0.000017943 -0.000017383 13 1 0.000007351 0.000023672 0.000019961 14 1 -0.000037895 -0.000028284 0.000017086 15 8 0.000071922 -0.000027728 0.000047747 16 8 -0.000024201 0.000002027 -0.000020517 17 8 -0.000025837 0.000002042 0.000006246 18 6 0.000099361 0.000022247 0.000140152 19 1 0.000008571 -0.000048734 -0.000009108 20 6 0.000174841 -0.000044643 0.000139181 21 1 -0.000014718 0.000027627 0.000066753 22 6 -0.000253337 -0.000078474 -0.000100368 23 6 -0.000204814 0.000146469 -0.000015948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516067 RMS 0.000110451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488457 RMS 0.000057019 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05982 0.00140 0.00383 0.00867 0.00953 Eigenvalues --- 0.01094 0.01355 0.01442 0.01853 0.02188 Eigenvalues --- 0.02277 0.02640 0.02910 0.03294 0.03421 Eigenvalues --- 0.03704 0.03752 0.04010 0.04082 0.04166 Eigenvalues --- 0.04375 0.04576 0.04807 0.05074 0.06134 Eigenvalues --- 0.06578 0.07361 0.07598 0.08047 0.08109 Eigenvalues --- 0.08695 0.09625 0.09844 0.10228 0.12280 Eigenvalues --- 0.13501 0.15640 0.16932 0.18071 0.27918 Eigenvalues --- 0.31593 0.32239 0.32433 0.32490 0.33830 Eigenvalues --- 0.36313 0.37822 0.39619 0.40318 0.40553 Eigenvalues --- 0.41213 0.41836 0.41913 0.43080 0.44144 Eigenvalues --- 0.45299 0.49146 0.49675 0.54864 0.60869 Eigenvalues --- 0.72954 1.19498 1.20728 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D12 1 0.56743 0.55987 0.14119 -0.13469 -0.13167 D73 D6 D19 D77 D9 1 -0.13046 0.12867 0.12160 -0.12127 0.12099 RFO step: Lambda0=1.607577276D-07 Lambda=-6.38014250D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450097 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 0.00002 0.00000 -0.00004 -0.00004 2.07988 R2 2.63931 0.00049 0.00000 0.00140 0.00140 2.64071 R3 2.63272 0.00000 0.00000 -0.00031 -0.00031 2.63241 R4 2.07988 0.00001 0.00000 0.00003 0.00003 2.07991 R5 2.63286 -0.00002 0.00000 -0.00038 -0.00038 2.63248 R6 2.08336 -0.00008 0.00000 -0.00012 -0.00012 2.08324 R7 2.81672 -0.00004 0.00000 -0.00009 -0.00009 2.81663 R8 4.08572 -0.00010 0.00000 0.00059 0.00059 4.08631 R9 2.08336 -0.00004 0.00000 -0.00024 -0.00024 2.08312 R10 2.81656 0.00004 0.00000 0.00016 0.00016 2.81672 R11 4.08674 -0.00017 0.00000 0.00025 0.00025 4.08699 R12 2.12094 0.00000 0.00000 0.00016 0.00016 2.12110 R13 2.12819 0.00000 0.00000 -0.00015 -0.00015 2.12804 R14 2.87785 0.00007 0.00000 0.00014 0.00014 2.87799 R15 2.12795 0.00000 0.00000 0.00012 0.00012 2.12806 R16 2.12117 0.00001 0.00000 -0.00007 -0.00007 2.12109 R17 2.66223 0.00010 0.00000 0.00033 0.00034 2.66256 R18 2.66216 0.00012 0.00000 0.00040 0.00040 2.66256 R19 2.30659 -0.00001 0.00000 -0.00005 -0.00005 2.30654 R20 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30653 R21 2.06536 -0.00003 0.00000 0.00000 0.00000 2.06536 R22 2.66195 0.00002 0.00000 -0.00025 -0.00025 2.66171 R23 2.81465 -0.00019 0.00000 -0.00035 -0.00035 2.81430 R24 2.06541 -0.00004 0.00000 -0.00007 -0.00007 2.06533 R25 2.81495 -0.00024 0.00000 -0.00053 -0.00053 2.81442 A1 2.10020 0.00004 0.00000 -0.00014 -0.00013 2.10007 A2 2.10677 0.00001 0.00000 0.00054 0.00054 2.10731 A3 2.06356 -0.00005 0.00000 -0.00038 -0.00038 2.06318 A4 2.10049 0.00002 0.00000 -0.00047 -0.00046 2.10002 A5 2.06299 -0.00004 0.00000 0.00033 0.00033 2.06332 A6 2.10711 0.00002 0.00000 0.00013 0.00013 2.10724 A7 2.09414 -0.00001 0.00000 -0.00033 -0.00033 2.09381 A8 2.09186 0.00003 0.00000 0.00123 0.00122 2.09308 A9 1.68852 0.00002 0.00000 0.00022 0.00022 1.68874 A10 2.02937 -0.00001 0.00000 -0.00022 -0.00022 2.02915 A11 1.71088 0.00003 0.00000 0.00021 0.00021 1.71109 A12 1.65721 -0.00006 0.00000 -0.00218 -0.00219 1.65502 A13 2.09279 0.00003 0.00000 0.00133 0.00133 2.09412 A14 2.09446 -0.00002 0.00000 -0.00119 -0.00120 2.09326 A15 1.68779 0.00004 0.00000 0.00060 0.00060 1.68839 A16 2.02873 0.00001 0.00000 -0.00007 -0.00006 2.02867 A17 1.71301 0.00000 0.00000 -0.00148 -0.00148 1.71153 A18 1.65426 -0.00007 0.00000 0.00062 0.00062 1.65488 A19 1.92202 -0.00003 0.00000 -0.00075 -0.00074 1.92128 A20 1.87459 0.00000 0.00000 0.00097 0.00097 1.87557 A21 1.98208 0.00001 0.00000 -0.00013 -0.00015 1.98193 A22 1.85777 0.00001 0.00000 -0.00008 -0.00008 1.85769 A23 1.91915 -0.00002 0.00000 -0.00029 -0.00028 1.91887 A24 1.90348 0.00002 0.00000 0.00033 0.00033 1.90381 A25 1.98165 0.00006 0.00000 0.00051 0.00049 1.98214 A26 1.87608 0.00000 0.00000 -0.00068 -0.00067 1.87541 A27 1.92093 -0.00003 0.00000 0.00027 0.00027 1.92120 A28 1.90414 -0.00001 0.00000 -0.00042 -0.00042 1.90372 A29 1.91872 -0.00002 0.00000 0.00016 0.00017 1.91889 A30 1.85766 0.00000 0.00000 0.00011 0.00010 1.85777 A31 1.88437 -0.00001 0.00000 -0.00004 -0.00004 1.88433 A32 1.54710 -0.00001 0.00000 -0.00015 -0.00015 1.54695 A33 1.87851 0.00004 0.00000 -0.00078 -0.00078 1.87773 A34 1.74364 -0.00003 0.00000 0.00156 0.00156 1.74520 A35 2.20194 -0.00004 0.00000 -0.00033 -0.00033 2.20161 A36 2.10345 -0.00001 0.00000 -0.00011 -0.00011 2.10334 A37 1.86736 0.00005 0.00000 0.00019 0.00019 1.86755 A38 1.87637 0.00005 0.00000 0.00104 0.00103 1.87741 A39 1.54749 -0.00002 0.00000 -0.00105 -0.00105 1.54644 A40 1.74807 -0.00004 0.00000 -0.00171 -0.00170 1.74637 A41 2.20200 -0.00004 0.00000 -0.00018 -0.00018 2.20182 A42 1.86717 0.00006 0.00000 0.00020 0.00020 1.86736 A43 2.10237 -0.00001 0.00000 0.00085 0.00085 2.10322 A44 2.02832 0.00004 0.00000 0.00011 0.00011 2.02842 A45 1.90290 -0.00004 0.00000 -0.00013 -0.00013 1.90277 A46 2.35192 -0.00001 0.00000 0.00003 0.00003 2.35195 A47 2.02834 0.00006 0.00000 0.00010 0.00010 2.02843 A48 1.90293 -0.00006 0.00000 -0.00022 -0.00022 1.90271 A49 2.35189 0.00000 0.00000 0.00012 0.00012 2.35201 D1 0.00237 0.00000 0.00000 -0.00239 -0.00239 -0.00003 D2 2.97533 -0.00002 0.00000 -0.00240 -0.00240 2.97294 D3 -2.97022 0.00001 0.00000 -0.00262 -0.00262 -2.97284 D4 0.00275 -0.00001 0.00000 -0.00262 -0.00262 0.00013 D5 -0.01724 -0.00001 0.00000 -0.00079 -0.00078 -0.01802 D6 2.72442 0.00003 0.00000 -0.00059 -0.00059 2.72384 D7 -1.82241 -0.00003 0.00000 0.00025 0.00024 -1.82217 D8 2.95469 -0.00001 0.00000 -0.00063 -0.00063 2.95406 D9 -0.58684 0.00002 0.00000 -0.00043 -0.00043 -0.58727 D10 1.14951 -0.00004 0.00000 0.00040 0.00040 1.14991 D11 -2.95454 0.00002 0.00000 0.00089 0.00089 -2.95365 D12 0.58860 0.00001 0.00000 -0.00097 -0.00097 0.58763 D13 -1.15108 0.00006 0.00000 0.00119 0.00120 -1.14989 D14 0.01776 0.00001 0.00000 0.00083 0.00083 0.01859 D15 -2.72228 0.00000 0.00000 -0.00103 -0.00104 -2.72332 D16 1.82122 0.00005 0.00000 0.00113 0.00113 1.82235 D17 -2.73177 0.00001 0.00000 0.00930 0.00930 -2.72248 D18 1.53524 0.00002 0.00000 0.00924 0.00924 1.54448 D19 -0.57088 -0.00002 0.00000 0.00824 0.00824 -0.56264 D20 0.79695 0.00001 0.00000 0.00754 0.00754 0.80449 D21 -1.21922 0.00001 0.00000 0.00749 0.00748 -1.21173 D22 2.95784 -0.00003 0.00000 0.00649 0.00649 2.96433 D23 -0.97424 0.00001 0.00000 0.00848 0.00848 -0.96576 D24 -2.99041 0.00001 0.00000 0.00843 0.00842 -2.98199 D25 1.18665 -0.00002 0.00000 0.00743 0.00742 1.19407 D26 -3.05409 -0.00001 0.00000 0.00264 0.00263 -3.05145 D27 0.99998 0.00003 0.00000 0.00321 0.00321 1.00319 D28 -0.94635 -0.00002 0.00000 0.00261 0.00261 -0.94374 D29 -0.93068 -0.00001 0.00000 0.00240 0.00240 -0.92828 D30 3.12339 0.00003 0.00000 0.00298 0.00298 3.12636 D31 1.17706 -0.00002 0.00000 0.00237 0.00237 1.17944 D32 1.11917 -0.00003 0.00000 0.00176 0.00176 1.12093 D33 -1.10995 0.00001 0.00000 0.00234 0.00234 -1.10761 D34 -3.05628 -0.00004 0.00000 0.00173 0.00174 -3.05454 D35 0.55336 0.00002 0.00000 0.00782 0.00782 0.56118 D36 -1.55437 0.00000 0.00000 0.00850 0.00850 -1.54586 D37 2.71252 0.00001 0.00000 0.00861 0.00861 2.72113 D38 -2.97401 0.00006 0.00000 0.00833 0.00834 -2.96567 D39 1.20146 0.00004 0.00000 0.00902 0.00902 1.21047 D40 -0.81484 0.00005 0.00000 0.00913 0.00912 -0.80571 D41 -1.20205 0.00003 0.00000 0.00697 0.00697 -1.19508 D42 2.97341 0.00000 0.00000 0.00765 0.00765 2.98106 D43 0.95711 0.00002 0.00000 0.00776 0.00776 0.96487 D44 -1.00853 -0.00001 0.00000 0.00360 0.00360 -1.00493 D45 3.04578 0.00003 0.00000 0.00397 0.00397 3.04975 D46 0.93872 0.00004 0.00000 0.00345 0.00345 0.94217 D47 -3.13085 -0.00005 0.00000 0.00241 0.00241 -3.12844 D48 0.92346 -0.00001 0.00000 0.00278 0.00278 0.92624 D49 -1.18360 0.00001 0.00000 0.00226 0.00225 -1.18134 D50 1.10338 -0.00004 0.00000 0.00260 0.00260 1.10597 D51 -1.12549 0.00000 0.00000 0.00297 0.00297 -1.12253 D52 3.05063 0.00002 0.00000 0.00245 0.00244 3.05307 D53 0.01186 -0.00001 0.00000 -0.01088 -0.01088 0.00098 D54 2.10371 0.00002 0.00000 -0.01171 -0.01171 2.09200 D55 -2.14851 0.00000 0.00000 -0.01173 -0.01173 -2.16024 D56 2.17431 -0.00005 0.00000 -0.01219 -0.01219 2.16212 D57 -2.01702 -0.00002 0.00000 -0.01301 -0.01302 -2.03003 D58 0.01394 -0.00004 0.00000 -0.01303 -0.01303 0.00091 D59 -2.07792 -0.00004 0.00000 -0.01225 -0.01225 -2.09017 D60 0.01393 -0.00001 0.00000 -0.01308 -0.01308 0.00086 D61 2.04490 -0.00002 0.00000 -0.01310 -0.01310 2.03180 D62 3.12506 -0.00002 0.00000 -0.00106 -0.00106 3.12400 D63 -0.00809 -0.00002 0.00000 -0.00158 -0.00158 -0.00967 D64 -3.12514 0.00003 0.00000 0.00117 0.00117 -3.12397 D65 0.00881 0.00002 0.00000 0.00077 0.00077 0.00957 D66 0.00518 -0.00001 0.00000 -0.00423 -0.00423 0.00095 D67 1.77766 -0.00002 0.00000 -0.00487 -0.00487 1.77279 D68 -1.85950 -0.00001 0.00000 -0.00282 -0.00282 -1.86232 D69 -1.76849 -0.00001 0.00000 -0.00324 -0.00324 -1.77173 D70 0.00399 -0.00002 0.00000 -0.00388 -0.00388 0.00012 D71 2.65002 -0.00001 0.00000 -0.00183 -0.00183 2.64819 D72 1.86582 -0.00001 0.00000 -0.00271 -0.00271 1.86311 D73 -2.64488 -0.00002 0.00000 -0.00335 -0.00335 -2.64823 D74 0.00114 -0.00001 0.00000 -0.00130 -0.00130 -0.00016 D75 1.94886 0.00003 0.00000 0.00021 0.00021 1.94907 D76 -1.20239 0.00002 0.00000 -0.00030 -0.00030 -1.20269 D77 -2.68847 0.00001 0.00000 0.00095 0.00095 -2.68751 D78 0.44347 -0.00001 0.00000 0.00044 0.00044 0.44391 D79 -0.00616 -0.00001 0.00000 0.00038 0.00038 -0.00578 D80 3.12577 -0.00002 0.00000 -0.00013 -0.00013 3.12563 D81 -1.95018 -0.00003 0.00000 0.00131 0.00132 -1.94887 D82 1.20208 -0.00005 0.00000 0.00066 0.00066 1.20273 D83 0.00423 0.00002 0.00000 0.00182 0.00182 0.00605 D84 -3.12670 0.00001 0.00000 0.00117 0.00116 -3.12554 D85 2.68424 0.00002 0.00000 0.00339 0.00340 2.68764 D86 -0.44668 0.00001 0.00000 0.00274 0.00274 -0.44395 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.020840 0.001800 NO RMS Displacement 0.004501 0.001200 NO Predicted change in Energy=-3.118882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197388 0.627251 -0.057666 2 1 0 0.556227 0.017127 0.463093 3 6 0 -0.104289 2.021530 -0.050042 4 1 0 0.723386 2.520306 0.476821 5 6 0 -0.954034 2.743016 -0.885493 6 1 0 -0.790120 3.822413 -1.038210 7 6 0 -1.134824 0.034459 -0.900456 8 1 0 -1.116358 -1.055373 -1.065023 9 6 0 -2.329439 2.239294 -1.161368 10 1 0 -2.703568 2.653763 -2.135075 11 1 0 -3.006285 2.648517 -0.359778 12 6 0 -2.430669 0.719722 -1.170486 13 1 0 -3.157157 0.394488 -0.373873 14 1 0 -2.854806 0.370127 -2.149133 15 8 0 2.050855 1.192605 -2.425234 16 8 0 1.943430 3.424394 -2.472365 17 8 0 1.651391 -1.005103 -2.496655 18 6 0 -0.125509 2.043673 -2.756420 19 1 0 -0.789739 2.736377 -3.279373 20 6 0 -0.218279 0.638238 -2.764015 21 1 0 -0.967259 0.044332 -3.293916 22 6 0 1.159144 0.110022 -2.559607 23 6 0 1.309090 2.384292 -2.547116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100626 0.000000 3 C 1.397405 2.171916 0.000000 4 H 2.171902 2.508792 1.100640 0.000000 5 C 2.394634 3.395592 1.393049 2.172380 0.000000 6 H 3.394387 4.306596 2.165646 2.506293 1.102401 7 C 1.393012 2.172377 2.394505 3.395478 2.714625 8 H 2.165755 2.506578 3.394377 4.306671 3.806092 9 C 2.891796 3.987978 2.496749 3.475970 1.490497 10 H 3.834490 4.932402 3.391656 4.310895 2.151810 11 H 3.473714 4.504756 2.985068 3.824498 2.120623 12 C 2.496891 3.476172 2.891737 3.987955 2.520990 13 H 2.985699 3.825198 3.474497 4.505707 3.260535 14 H 3.391492 4.310856 3.833882 4.931770 3.292464 15 O 3.313548 3.458048 3.312597 3.456427 3.715365 16 O 4.270583 4.706454 3.468260 3.317164 3.373090 17 O 3.468606 3.317295 4.269524 4.704388 4.840711 18 C 3.048720 3.864831 2.706552 3.376633 2.162384 19 H 3.895984 4.817883 3.377784 4.055271 2.399521 20 C 2.706452 3.376368 3.048301 3.864185 2.915522 21 H 3.377249 4.054241 3.895735 4.817384 3.617122 22 C 2.892648 3.083642 3.398241 3.901185 3.768400 23 C 3.399122 3.902772 2.892164 3.083138 2.830442 6 7 8 9 10 6 H 0.000000 7 C 3.806099 0.000000 8 H 4.888757 1.102342 0.000000 9 C 2.211546 2.521205 3.512219 0.000000 10 H 2.496024 3.293325 4.173959 1.122436 0.000000 11 H 2.598016 3.260060 4.217581 1.126113 1.800928 12 C 3.512206 1.490542 2.211221 1.522967 2.178398 13 H 4.218397 2.120552 2.597046 2.169925 2.900327 14 H 4.173171 2.151791 2.495906 2.178411 2.288681 15 O 4.112282 3.716827 4.115194 4.677594 4.982340 16 O 3.112477 4.841301 5.604571 4.623914 4.722523 17 O 5.602942 3.375135 3.116494 5.306234 5.699448 18 C 2.560834 2.915521 3.666973 2.727593 2.721151 19 H 2.490439 3.616447 4.403112 2.665279 2.231364 20 C 3.666657 2.162743 2.561531 3.096588 3.261069 21 H 4.403804 2.399339 2.489889 3.349800 3.341678 22 C 4.460508 2.832098 2.961391 4.319616 4.644501 23 C 2.958323 3.769074 4.462140 3.896179 4.042748 11 12 13 14 15 11 H 0.000000 12 C 2.169983 0.000000 13 H 2.259116 1.126123 0.000000 14 H 2.900999 1.122434 1.800988 0.000000 15 O 5.653358 4.677828 5.654066 4.981788 0.000000 16 O 5.437342 5.304986 6.292851 5.697024 2.234869 17 O 6.293578 4.625685 5.439411 4.724176 2.234859 18 C 3.795866 3.095448 4.193713 3.258621 2.360204 19 H 3.666719 3.347679 4.419393 3.337825 3.343914 20 C 4.194586 2.727755 3.795945 2.720522 2.360310 21 H 4.421377 2.665835 3.666731 2.231481 3.343973 22 C 5.351075 3.897198 4.846525 4.043258 1.408969 23 C 4.845278 4.318762 5.350669 4.642551 1.408967 16 17 18 19 20 16 O 0.000000 17 O 4.439180 0.000000 18 C 2.503515 3.538346 0.000000 19 H 2.931696 4.535465 1.092941 0.000000 20 C 3.538461 2.503541 1.408514 2.234804 0.000000 21 H 4.535623 2.931598 2.234907 2.697931 1.092928 22 C 3.407019 1.220563 2.329824 3.348724 1.489325 23 C 1.220568 3.407010 1.489263 2.250611 2.329937 21 22 23 21 H 0.000000 22 C 2.250581 0.000000 23 C 3.348864 2.279242 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846488 0.699691 1.435905 2 1 0 0.349671 1.255878 2.245353 3 6 0 0.845936 -0.697714 1.436389 4 1 0 0.348682 -1.252913 2.246266 5 6 0 1.303163 -1.356991 0.297581 6 1 0 1.152644 -2.444038 0.192885 7 6 0 1.304112 1.357633 0.296530 8 1 0 1.155003 2.444718 0.190837 9 6 0 2.401609 -0.761974 -0.515407 10 1 0 2.352506 -1.145624 -1.569098 11 1 0 3.376126 -1.129798 -0.087445 12 6 0 2.401657 0.760993 -0.516570 13 1 0 3.376602 1.129317 -0.089986 14 1 0 2.351621 1.143057 -1.570791 15 8 0 -2.154822 -0.000502 0.218750 16 8 0 -1.948817 -2.220022 0.057710 17 8 0 -1.950464 2.219158 0.057679 18 6 0 -0.277111 -0.704038 -1.026160 19 1 0 0.142694 -1.348521 -1.802642 20 6 0 -0.277488 0.704476 -1.026114 21 1 0 0.141814 1.349409 -1.802476 22 6 0 -1.467488 1.139370 -0.243263 23 6 0 -1.466636 -1.139872 -0.243228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577216 0.8580440 0.6509255 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 468.6144399805 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000549 -0.000094 0.000146 Ang= -0.07 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) = -0.515046925421E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 -0.000037595 0.000125659 -0.000041326 2 1 -0.000005080 -0.000000066 -0.000005934 3 6 -0.000039303 -0.000097894 -0.000011578 4 1 -0.000004675 -0.000003133 -0.000015395 5 6 0.000043424 0.000006725 0.000074273 6 1 -0.000009071 -0.000020434 -0.000001372 7 6 -0.000004550 0.000026749 0.000043296 8 1 0.000036799 -0.000012715 -0.000009626 9 6 -0.000003839 -0.000021065 -0.000016189 10 1 -0.000006174 0.000000440 0.000003050 11 1 0.000005650 0.000000605 0.000004093 12 6 -0.000002444 0.000008073 0.000020080 13 1 -0.000001546 -0.000000879 -0.000005814 14 1 -0.000008390 0.000000764 0.000004128 15 8 -0.000019400 -0.000002548 -0.000025958 16 8 -0.000001107 -0.000007639 0.000003296 17 8 0.000005186 0.000005170 -0.000005267 18 6 0.000037905 -0.000085268 -0.000037893 19 1 0.000005729 0.000001911 0.000018737 20 6 0.000108876 0.000079805 -0.000045935 21 1 0.000000993 0.000004529 0.000011199 22 6 -0.000071019 0.000017960 0.000045570 23 6 -0.000030368 -0.000026751 -0.000005434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125659 RMS 0.000035184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117677 RMS 0.000017244 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05990 0.00116 0.00377 0.00850 0.00975 Eigenvalues --- 0.01108 0.01349 0.01448 0.01861 0.02197 Eigenvalues --- 0.02271 0.02639 0.02910 0.03298 0.03403 Eigenvalues --- 0.03704 0.03746 0.04019 0.04078 0.04168 Eigenvalues --- 0.04373 0.04577 0.04808 0.05077 0.06133 Eigenvalues --- 0.06581 0.07361 0.07600 0.08049 0.08109 Eigenvalues --- 0.08692 0.09625 0.09848 0.10233 0.12277 Eigenvalues --- 0.13500 0.15638 0.16929 0.18071 0.27916 Eigenvalues --- 0.31598 0.32239 0.32433 0.32490 0.33830 Eigenvalues --- 0.36335 0.37827 0.39617 0.40317 0.40553 Eigenvalues --- 0.41213 0.41838 0.41913 0.43075 0.44142 Eigenvalues --- 0.45299 0.49144 0.49674 0.54851 0.60875 Eigenvalues --- 0.72945 1.19498 1.20727 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D73 1 0.57118 0.55549 0.13970 -0.13393 -0.13232 D12 D6 D19 D9 D77 1 -0.13109 0.12923 0.12255 0.12172 -0.11881 RFO step: Lambda0=2.728100155D-08 Lambda=-2.59865204D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071719 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 -0.00001 0.00000 0.00000 0.00000 2.07989 R2 2.64071 -0.00012 0.00000 -0.00044 -0.00044 2.64027 R3 2.63241 -0.00005 0.00000 0.00008 0.00008 2.63249 R4 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R5 2.63248 -0.00006 0.00000 -0.00002 -0.00002 2.63246 R6 2.08324 -0.00002 0.00000 -0.00006 -0.00006 2.08318 R7 2.81663 0.00000 0.00000 0.00007 0.00007 2.81670 R8 4.08631 0.00004 0.00000 -0.00001 -0.00001 4.08631 R9 2.08312 0.00001 0.00000 0.00005 0.00005 2.08317 R10 2.81672 0.00000 0.00000 -0.00003 -0.00003 2.81668 R11 4.08699 0.00002 0.00000 -0.00052 -0.00052 4.08647 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R14 2.87799 -0.00003 0.00000 -0.00002 -0.00002 2.87797 R15 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12806 R16 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R17 2.66256 -0.00003 0.00000 -0.00001 -0.00001 2.66256 R18 2.66256 -0.00003 0.00000 -0.00002 -0.00002 2.66254 R19 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30653 R20 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R21 2.06536 -0.00001 0.00000 -0.00001 -0.00001 2.06535 R22 2.66171 -0.00008 0.00000 -0.00005 -0.00005 2.66165 R23 2.81430 -0.00004 0.00000 -0.00005 -0.00005 2.81425 R24 2.06533 -0.00001 0.00000 -0.00001 -0.00001 2.06533 R25 2.81442 -0.00007 0.00000 -0.00013 -0.00013 2.81428 A1 2.10007 -0.00001 0.00000 0.00006 0.00006 2.10013 A2 2.10731 -0.00002 0.00000 -0.00017 -0.00017 2.10714 A3 2.06318 0.00003 0.00000 0.00012 0.00012 2.06331 A4 2.10002 0.00000 0.00000 0.00014 0.00014 2.10017 A5 2.06332 0.00001 0.00000 -0.00004 -0.00004 2.06327 A6 2.10724 -0.00001 0.00000 -0.00013 -0.00013 2.10711 A7 2.09381 0.00001 0.00000 0.00010 0.00010 2.09391 A8 2.09308 0.00000 0.00000 0.00001 0.00001 2.09308 A9 1.68874 -0.00002 0.00000 -0.00017 -0.00017 1.68857 A10 2.02915 -0.00001 0.00000 -0.00012 -0.00012 2.02902 A11 1.71109 0.00000 0.00000 0.00011 0.00011 1.71120 A12 1.65502 0.00002 0.00000 0.00011 0.00011 1.65513 A13 2.09412 0.00000 0.00000 -0.00029 -0.00029 2.09383 A14 2.09326 -0.00001 0.00000 -0.00026 -0.00026 2.09300 A15 1.68839 -0.00002 0.00000 0.00012 0.00012 1.68851 A16 2.02867 0.00001 0.00000 0.00050 0.00050 2.02917 A17 1.71153 -0.00001 0.00000 -0.00040 -0.00040 1.71113 A18 1.65488 0.00003 0.00000 0.00040 0.00040 1.65528 A19 1.92128 0.00001 0.00000 0.00004 0.00004 1.92132 A20 1.87557 -0.00001 0.00000 -0.00009 -0.00009 1.87547 A21 1.98193 -0.00001 0.00000 0.00009 0.00009 1.98201 A22 1.85769 0.00000 0.00000 -0.00004 -0.00004 1.85765 A23 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A24 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90378 A25 1.98214 -0.00002 0.00000 -0.00017 -0.00017 1.98197 A26 1.87541 0.00001 0.00000 -0.00003 -0.00003 1.87538 A27 1.92120 0.00001 0.00000 0.00016 0.00016 1.92136 A28 1.90372 0.00001 0.00000 0.00008 0.00008 1.90380 A29 1.91889 0.00000 0.00000 0.00002 0.00002 1.91890 A30 1.85777 -0.00001 0.00000 -0.00005 -0.00005 1.85772 A31 1.88433 -0.00002 0.00000 0.00000 0.00000 1.88433 A32 1.54695 0.00000 0.00000 -0.00007 -0.00007 1.54688 A33 1.87773 0.00000 0.00000 -0.00014 -0.00014 1.87759 A34 1.74520 0.00000 0.00000 0.00047 0.00047 1.74567 A35 2.20161 0.00001 0.00000 0.00005 0.00005 2.20167 A36 2.10334 0.00000 0.00000 -0.00013 -0.00013 2.10321 A37 1.86755 0.00000 0.00000 -0.00003 -0.00003 1.86752 A38 1.87741 -0.00001 0.00000 0.00014 0.00014 1.87755 A39 1.54644 0.00000 0.00000 0.00011 0.00011 1.54655 A40 1.74637 -0.00001 0.00000 -0.00049 -0.00049 1.74588 A41 2.20182 0.00000 0.00000 -0.00004 -0.00004 2.20178 A42 1.86736 0.00002 0.00000 0.00007 0.00007 1.86743 A43 2.10322 -0.00001 0.00000 0.00007 0.00007 2.10329 A44 2.02842 -0.00001 0.00000 -0.00005 -0.00005 2.02837 A45 1.90277 0.00000 0.00000 -0.00003 -0.00003 1.90274 A46 2.35195 0.00001 0.00000 0.00008 0.00008 2.35203 A47 2.02843 0.00000 0.00000 -0.00004 -0.00004 2.02840 A48 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A49 2.35201 0.00000 0.00000 0.00004 0.00004 2.35204 D1 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00006 D2 2.97294 0.00000 0.00000 -0.00015 -0.00015 2.97279 D3 -2.97284 0.00001 0.00000 0.00003 0.00003 -2.97280 D4 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D5 -0.01802 -0.00001 0.00000 -0.00053 -0.00053 -0.01856 D6 2.72384 -0.00001 0.00000 -0.00055 -0.00055 2.72329 D7 -1.82217 0.00002 0.00000 -0.00006 -0.00006 -1.82222 D8 2.95406 -0.00001 0.00000 -0.00046 -0.00046 2.95360 D9 -0.58727 -0.00001 0.00000 -0.00047 -0.00047 -0.58774 D10 1.14991 0.00002 0.00000 0.00002 0.00002 1.14993 D11 -2.95365 0.00000 0.00000 -0.00004 -0.00004 -2.95369 D12 0.58763 0.00001 0.00000 0.00003 0.00003 0.58766 D13 -1.14989 0.00000 0.00000 0.00001 0.00001 -1.14988 D14 0.01859 0.00000 0.00000 -0.00024 -0.00024 0.01835 D15 -2.72332 0.00000 0.00000 -0.00018 -0.00018 -2.72349 D16 1.82235 -0.00001 0.00000 -0.00020 -0.00020 1.82215 D17 -2.72248 0.00000 0.00000 0.00066 0.00066 -2.72182 D18 1.54448 0.00000 0.00000 0.00073 0.00073 1.54522 D19 -0.56264 0.00000 0.00000 0.00078 0.00078 -0.56186 D20 0.80449 0.00000 0.00000 0.00068 0.00068 0.80517 D21 -1.21173 0.00000 0.00000 0.00075 0.00075 -1.21098 D22 2.96433 0.00000 0.00000 0.00080 0.00080 2.96513 D23 -0.96576 -0.00001 0.00000 0.00052 0.00052 -0.96524 D24 -2.98199 -0.00001 0.00000 0.00059 0.00059 -2.98139 D25 1.19407 -0.00001 0.00000 0.00064 0.00064 1.19472 D26 -3.05145 0.00000 0.00000 0.00086 0.00086 -3.05059 D27 1.00319 -0.00001 0.00000 0.00086 0.00086 1.00405 D28 -0.94374 0.00000 0.00000 0.00075 0.00075 -0.94299 D29 -0.92828 0.00000 0.00000 0.00095 0.00095 -0.92733 D30 3.12636 0.00000 0.00000 0.00095 0.00095 3.12732 D31 1.17944 0.00000 0.00000 0.00084 0.00084 1.18028 D32 1.12093 0.00000 0.00000 0.00087 0.00087 1.12180 D33 -1.10761 -0.00001 0.00000 0.00087 0.00087 -1.10674 D34 -3.05454 0.00000 0.00000 0.00075 0.00075 -3.05378 D35 0.56118 0.00000 0.00000 0.00121 0.00121 0.56238 D36 -1.54586 0.00000 0.00000 0.00123 0.00123 -1.54463 D37 2.72113 0.00000 0.00000 0.00122 0.00122 2.72236 D38 -2.96567 0.00000 0.00000 0.00103 0.00103 -2.96464 D39 1.21047 0.00000 0.00000 0.00105 0.00105 1.21153 D40 -0.80571 0.00000 0.00000 0.00104 0.00104 -0.80467 D41 -1.19508 0.00000 0.00000 0.00087 0.00087 -1.19421 D42 2.98106 0.00000 0.00000 0.00090 0.00090 2.98196 D43 0.96487 0.00000 0.00000 0.00089 0.00089 0.96576 D44 -1.00493 0.00001 0.00000 0.00093 0.00093 -1.00400 D45 3.04975 0.00001 0.00000 0.00090 0.00090 3.05065 D46 0.94217 0.00002 0.00000 0.00084 0.00084 0.94301 D47 -3.12844 0.00001 0.00000 0.00129 0.00129 -3.12715 D48 0.92624 0.00001 0.00000 0.00126 0.00126 0.92750 D49 -1.18134 0.00002 0.00000 0.00120 0.00120 -1.18014 D50 1.10597 0.00000 0.00000 0.00076 0.00076 1.10673 D51 -1.12253 0.00000 0.00000 0.00073 0.00073 -1.12180 D52 3.05307 0.00001 0.00000 0.00067 0.00067 3.05374 D53 0.00098 -0.00001 0.00000 -0.00134 -0.00134 -0.00036 D54 2.09200 0.00000 0.00000 -0.00143 -0.00143 2.09058 D55 -2.16024 -0.00001 0.00000 -0.00143 -0.00143 -2.16167 D56 2.16212 0.00000 0.00000 -0.00120 -0.00120 2.16092 D57 -2.03003 0.00000 0.00000 -0.00129 -0.00129 -2.03133 D58 0.00091 0.00000 0.00000 -0.00129 -0.00129 -0.00038 D59 -2.09017 0.00000 0.00000 -0.00125 -0.00125 -2.09142 D60 0.00086 0.00000 0.00000 -0.00134 -0.00134 -0.00049 D61 2.03180 0.00000 0.00000 -0.00135 -0.00135 2.03045 D62 3.12400 0.00000 0.00000 0.00030 0.00030 3.12430 D63 -0.00967 0.00001 0.00000 0.00042 0.00042 -0.00925 D64 -3.12397 -0.00001 0.00000 -0.00045 -0.00045 -3.12441 D65 0.00957 -0.00001 0.00000 -0.00045 -0.00045 0.00913 D66 0.00095 0.00001 0.00000 -0.00097 -0.00097 -0.00002 D67 1.77279 0.00000 0.00000 -0.00073 -0.00073 1.77206 D68 -1.86232 0.00002 0.00000 -0.00050 -0.00050 -1.86282 D69 -1.77173 0.00000 0.00000 -0.00078 -0.00078 -1.77251 D70 0.00012 0.00000 0.00000 -0.00055 -0.00055 -0.00043 D71 2.64819 0.00001 0.00000 -0.00031 -0.00031 2.64787 D72 1.86311 0.00000 0.00000 -0.00051 -0.00051 1.86261 D73 -2.64823 0.00000 0.00000 -0.00027 -0.00027 -2.64850 D74 -0.00016 0.00001 0.00000 -0.00004 -0.00004 -0.00019 D75 1.94907 -0.00001 0.00000 0.00032 0.00032 1.94940 D76 -1.20269 0.00000 0.00000 0.00032 0.00032 -1.20237 D77 -2.68751 -0.00001 0.00000 0.00050 0.00050 -2.68702 D78 0.44391 0.00000 0.00000 0.00050 0.00050 0.44440 D79 -0.00578 0.00000 0.00000 0.00030 0.00030 -0.00549 D80 3.12563 0.00000 0.00000 0.00030 0.00030 3.12593 D81 -1.94887 -0.00001 0.00000 -0.00021 -0.00021 -1.94908 D82 1.20273 0.00000 0.00000 -0.00005 -0.00005 1.20268 D83 0.00605 -0.00002 0.00000 -0.00024 -0.00024 0.00581 D84 -3.12554 0.00000 0.00000 -0.00007 -0.00007 -3.12561 D85 2.68764 0.00000 0.00000 -0.00005 -0.00005 2.68758 D86 -0.44395 0.00001 0.00000 0.00011 0.00011 -0.44384 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002508 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.162899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197220 0.627718 -0.057933 2 1 0 0.556538 0.017681 0.462725 3 6 0 -0.104575 2.021793 -0.050054 4 1 0 0.722902 2.520868 0.476817 5 6 0 -0.954409 2.743098 -0.885551 6 1 0 -0.790956 3.822553 -1.038120 7 6 0 -1.134459 0.034613 -0.900792 8 1 0 -1.115030 -1.055188 -1.065617 9 6 0 -2.329635 2.238953 -1.161735 10 1 0 -2.703502 2.652850 -2.135781 11 1 0 -3.006818 2.648537 -0.360609 12 6 0 -2.430715 0.719377 -1.170018 13 1 0 -3.156367 0.394369 -0.372556 14 1 0 -2.855776 0.369249 -2.148063 15 8 0 2.050866 1.191848 -2.425396 16 8 0 1.944498 3.423677 -2.471300 17 8 0 1.650310 -1.005618 -2.497053 18 6 0 -0.125061 2.044085 -2.756233 19 1 0 -0.788724 2.737262 -3.279263 20 6 0 -0.218478 0.638723 -2.764201 21 1 0 -0.967824 0.045344 -3.294170 22 6 0 1.158582 0.109749 -2.559824 23 6 0 1.309654 2.383930 -2.546664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100628 0.000000 3 C 1.397172 2.171745 0.000000 4 H 2.171773 2.508749 1.100631 0.000000 5 C 2.394393 3.395395 1.393038 2.172281 0.000000 6 H 3.394150 4.306429 2.165671 2.506229 1.102369 7 C 1.393054 2.172311 2.394430 3.395447 2.714505 8 H 2.165636 2.506196 3.394142 4.306423 3.805943 9 C 2.891652 3.987846 2.496775 3.475962 1.490532 10 H 3.834066 4.931958 3.391594 4.310839 2.151871 11 H 3.474071 4.505197 2.985342 3.824708 2.120587 12 C 2.496725 3.475904 2.891632 3.987824 2.521081 13 H 2.984961 3.824298 3.473607 4.504682 3.260109 14 H 3.391661 4.310881 3.834272 4.932179 3.293067 15 O 3.313158 3.457301 3.313154 3.457257 3.716070 16 O 4.269506 4.704864 3.467912 3.316437 3.373640 17 O 3.468495 3.317192 4.269970 4.705326 4.840906 18 C 3.048298 3.864270 2.706349 3.376237 2.162381 19 H 3.895769 4.817502 3.377536 4.054624 2.399447 20 C 2.706374 3.376299 3.048353 3.864307 2.915359 21 H 3.377309 4.054467 3.895618 4.817377 3.616559 22 C 2.892395 3.083300 3.398592 3.901859 3.768613 23 C 3.398342 3.901633 2.892101 3.082932 2.830950 6 7 8 9 10 6 H 0.000000 7 C 3.805961 0.000000 8 H 4.888572 1.102367 0.000000 9 C 2.211471 2.521041 3.512246 0.000000 10 H 2.496176 3.292759 4.173493 1.122432 0.000000 11 H 2.597572 3.260388 4.218232 1.126117 1.800904 12 C 3.512251 1.490525 2.211562 1.522956 2.178401 13 H 4.217889 2.120512 2.597808 2.169972 2.900825 14 H 4.173818 2.151882 2.496178 2.178407 2.288705 15 O 4.113526 3.716168 4.113523 4.677826 4.982211 16 O 3.113810 4.840684 5.603293 4.624580 4.723415 17 O 5.603526 3.374176 3.114253 5.305683 5.698297 18 C 2.560914 2.915394 3.666567 2.727736 2.721014 19 H 2.490097 3.616762 4.403338 2.665829 2.231827 20 C 3.666587 2.162467 2.560923 3.096065 3.259902 21 H 4.403220 2.399196 2.489837 3.348690 3.339690 22 C 4.461075 2.831266 2.959568 4.319238 4.643584 23 C 2.959375 3.768537 4.460957 3.896597 4.043089 11 12 13 14 15 11 H 0.000000 12 C 2.169954 0.000000 13 H 2.259155 1.126120 0.000000 14 H 2.900510 1.122424 1.800947 0.000000 15 O 5.653801 4.678010 5.653796 4.982842 0.000000 16 O 5.437958 5.305569 6.292873 5.698828 2.234834 17 O 6.293337 4.625083 5.438529 4.724073 2.234824 18 C 3.795907 3.096283 4.194317 3.260636 2.360174 19 H 3.666928 3.349166 4.420840 3.340629 3.343750 20 C 4.194217 2.727987 3.796165 2.721687 2.360225 21 H 4.420395 2.665781 3.667065 2.232227 3.343910 22 C 5.350940 3.896955 4.846023 4.043755 1.408964 23 C 4.845698 4.319289 5.350743 4.644204 1.408958 16 17 18 19 20 16 O 0.000000 17 O 4.439129 0.000000 18 C 2.503505 3.538334 0.000000 19 H 2.931633 4.535405 1.092934 0.000000 20 C 3.538393 2.503517 1.408486 2.234801 0.000000 21 H 4.535622 2.931645 2.234858 2.697911 1.092925 22 C 3.406996 1.220566 2.329800 3.348644 1.489254 23 C 1.220565 3.406985 1.489235 2.250497 2.329863 21 22 23 21 H 0.000000 22 C 2.250559 0.000000 23 C 3.348830 2.279232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846087 0.698462 1.436100 2 1 0 0.349002 1.254117 2.245751 3 6 0 0.846155 -0.698710 1.435948 4 1 0 0.349089 -1.254632 2.245432 5 6 0 1.303564 -1.357207 0.296776 6 1 0 1.153623 -2.444243 0.191476 7 6 0 1.303510 1.357298 0.297110 8 1 0 1.153343 2.444330 0.192108 9 6 0 2.401702 -0.761291 -0.516036 10 1 0 2.352290 -1.143874 -1.570096 11 1 0 3.376349 -1.129581 -0.088760 12 6 0 2.401843 0.761666 -0.515634 13 1 0 3.376345 1.129573 -0.087688 14 1 0 2.352909 1.144831 -1.569496 15 8 0 -2.154966 -0.000147 0.218464 16 8 0 -1.949206 -2.219689 0.057909 17 8 0 -1.949875 2.219440 0.057811 18 6 0 -0.277293 -0.704119 -1.026198 19 1 0 0.142100 -1.348699 -1.802813 20 6 0 -0.277351 0.704367 -1.026077 21 1 0 0.142286 1.349212 -1.802327 22 6 0 -1.467170 1.139561 -0.243252 23 6 0 -1.466875 -1.139671 -0.243248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578204 0.8580647 0.6509333 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 468.6203660333 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000015 0.000017 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047813250E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.000006675 -0.000076355 0.000010829 2 1 0.000005609 -0.000004435 -0.000000851 3 6 0.000010037 0.000068240 0.000008398 4 1 0.000003416 -0.000000189 0.000003703 5 6 -0.000018460 0.000016496 -0.000021503 6 1 0.000002914 -0.000001807 -0.000004197 7 6 0.000017946 -0.000005307 0.000000658 8 1 -0.000008674 0.000002717 -0.000005776 9 6 -0.000008726 0.000006348 0.000004663 10 1 0.000003493 0.000001172 -0.000001321 11 1 0.000001017 -0.000001493 0.000002999 12 6 0.000006463 -0.000008817 0.000003098 13 1 -0.000004382 0.000002804 -0.000002368 14 1 0.000002844 -0.000001592 -0.000002164 15 8 -0.000004204 -0.000003229 0.000000191 16 8 0.000002266 0.000005076 0.000000369 17 8 -0.000001089 -0.000004039 0.000000113 18 6 -0.000003396 0.000008772 -0.000007829 19 1 -0.000005780 0.000001610 0.000011559 20 6 0.000024757 0.000000031 0.000004582 21 1 0.000001147 0.000003509 -0.000006218 22 6 -0.000015781 0.000004119 0.000009654 23 6 -0.000004742 -0.000013631 -0.000008588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076355 RMS 0.000014514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070187 RMS 0.000007156 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05991 0.00046 0.00381 0.00839 0.00973 Eigenvalues --- 0.01106 0.01330 0.01428 0.01861 0.02194 Eigenvalues --- 0.02265 0.02639 0.02911 0.03302 0.03403 Eigenvalues --- 0.03700 0.03749 0.04052 0.04076 0.04167 Eigenvalues --- 0.04373 0.04582 0.04810 0.05084 0.06132 Eigenvalues --- 0.06562 0.07359 0.07606 0.08052 0.08109 Eigenvalues --- 0.08687 0.09625 0.09857 0.10243 0.12272 Eigenvalues --- 0.13501 0.15629 0.16928 0.18077 0.27916 Eigenvalues --- 0.31611 0.32239 0.32433 0.32490 0.33830 Eigenvalues --- 0.36388 0.37837 0.39615 0.40318 0.40556 Eigenvalues --- 0.41214 0.41844 0.41914 0.43069 0.44160 Eigenvalues --- 0.45303 0.49143 0.49675 0.54833 0.60899 Eigenvalues --- 0.72905 1.19498 1.20726 Eigenvectors required to have negative eigenvalues: R11 R8 D71 D15 D73 1 0.56969 0.55647 0.13812 -0.13447 -0.13351 D12 D6 D19 D9 D77 1 -0.13147 0.12900 0.12355 0.12129 -0.11614 RFO step: Lambda0=3.563076847D-10 Lambda=-4.23230307D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028234 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R2 2.64027 0.00007 0.00000 0.00023 0.00023 2.64050 R3 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63246 0.00002 0.00000 0.00004 0.00004 2.63250 R6 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81669 R8 4.08631 0.00000 0.00000 -0.00001 -0.00001 4.08630 R9 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R11 4.08647 0.00000 0.00000 -0.00020 -0.00020 4.08627 R12 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 R13 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R14 2.87797 0.00001 0.00000 0.00002 0.00002 2.87799 R15 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R16 2.12107 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R18 2.66254 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R20 2.30654 0.00000 0.00000 0.00001 0.00001 2.30654 R21 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R22 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R23 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81423 R24 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R25 2.81428 -0.00002 0.00000 -0.00004 -0.00004 2.81424 A1 2.10013 0.00001 0.00000 0.00001 0.00001 2.10014 A2 2.10714 0.00000 0.00000 0.00005 0.00005 2.10719 A3 2.06331 -0.00001 0.00000 -0.00008 -0.00008 2.06322 A4 2.10017 0.00000 0.00000 -0.00007 -0.00007 2.10009 A5 2.06327 0.00000 0.00000 0.00001 0.00001 2.06329 A6 2.10711 0.00000 0.00000 0.00007 0.00007 2.10718 A7 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09391 A8 2.09308 0.00000 0.00000 0.00002 0.00002 2.09311 A9 1.68857 0.00000 0.00000 -0.00001 -0.00001 1.68856 A10 2.02902 0.00000 0.00000 0.00001 0.00001 2.02904 A11 1.71120 0.00000 0.00000 -0.00003 -0.00003 1.71117 A12 1.65513 -0.00001 0.00000 -0.00003 -0.00003 1.65509 A13 2.09383 0.00000 0.00000 0.00016 0.00016 2.09399 A14 2.09300 0.00000 0.00000 -0.00006 -0.00006 2.09294 A15 1.68851 0.00001 0.00000 0.00015 0.00015 1.68866 A16 2.02917 0.00000 0.00000 -0.00012 -0.00012 2.02905 A17 1.71113 0.00000 0.00000 -0.00010 -0.00010 1.71103 A18 1.65528 -0.00001 0.00000 0.00002 0.00002 1.65530 A19 1.92132 0.00000 0.00000 -0.00008 -0.00008 1.92125 A20 1.87547 0.00000 0.00000 0.00005 0.00005 1.87552 A21 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98200 A22 1.85765 0.00000 0.00000 0.00004 0.00004 1.85770 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90378 0.00000 0.00000 0.00001 0.00001 1.90379 A25 1.98197 0.00001 0.00000 0.00003 0.00003 1.98200 A26 1.87538 0.00000 0.00000 0.00004 0.00004 1.87542 A27 1.92136 -0.00001 0.00000 -0.00003 -0.00003 1.92132 A28 1.90380 0.00000 0.00000 -0.00006 -0.00006 1.90374 A29 1.91890 0.00000 0.00000 0.00001 0.00001 1.91891 A30 1.85772 0.00000 0.00000 0.00001 0.00001 1.85773 A31 1.88433 0.00000 0.00000 -0.00001 -0.00001 1.88433 A32 1.54688 -0.00001 0.00000 -0.00021 -0.00021 1.54667 A33 1.87759 0.00001 0.00000 -0.00005 -0.00005 1.87753 A34 1.74567 0.00000 0.00000 0.00019 0.00019 1.74586 A35 2.20167 0.00000 0.00000 0.00004 0.00004 2.20171 A36 2.10321 0.00001 0.00000 0.00005 0.00005 2.10326 A37 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A38 1.87755 0.00001 0.00000 0.00008 0.00008 1.87763 A39 1.54655 0.00000 0.00000 0.00021 0.00021 1.54675 A40 1.74588 -0.00001 0.00000 -0.00036 -0.00036 1.74552 A41 2.20178 -0.00001 0.00000 -0.00008 -0.00008 2.20170 A42 1.86743 0.00001 0.00000 0.00004 0.00004 1.86747 A43 2.10329 0.00000 0.00000 0.00006 0.00006 2.10335 A44 2.02837 0.00000 0.00000 0.00002 0.00002 2.02840 A45 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90273 A46 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A47 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A48 1.90271 0.00000 0.00000 0.00002 0.00002 1.90273 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 D1 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00017 D2 2.97279 0.00000 0.00000 -0.00020 -0.00020 2.97259 D3 -2.97280 0.00000 0.00000 -0.00013 -0.00013 -2.97293 D4 -0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00017 D5 -0.01856 0.00000 0.00000 0.00008 0.00008 -0.01848 D6 2.72329 0.00000 0.00000 -0.00004 -0.00004 2.72325 D7 -1.82222 0.00000 0.00000 0.00006 0.00006 -1.82216 D8 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95358 D9 -0.58774 0.00000 0.00000 -0.00014 -0.00014 -0.58788 D10 1.14993 -0.00001 0.00000 -0.00004 -0.00004 1.14989 D11 -2.95369 0.00000 0.00000 0.00010 0.00010 -2.95358 D12 0.58766 0.00000 0.00000 0.00003 0.00003 0.58768 D13 -1.14988 0.00001 0.00000 0.00006 0.00006 -1.14982 D14 0.01835 0.00000 0.00000 0.00012 0.00012 0.01846 D15 -2.72349 0.00000 0.00000 0.00004 0.00004 -2.72345 D16 1.82215 0.00000 0.00000 0.00008 0.00008 1.82223 D17 -2.72182 0.00000 0.00000 0.00038 0.00038 -2.72144 D18 1.54522 0.00000 0.00000 0.00034 0.00034 1.54555 D19 -0.56186 0.00000 0.00000 0.00031 0.00031 -0.56155 D20 0.80517 0.00000 0.00000 0.00031 0.00031 0.80548 D21 -1.21098 0.00000 0.00000 0.00027 0.00027 -1.21071 D22 2.96513 0.00000 0.00000 0.00024 0.00024 2.96536 D23 -0.96524 0.00000 0.00000 0.00035 0.00035 -0.96489 D24 -2.98139 0.00000 0.00000 0.00031 0.00031 -2.98108 D25 1.19472 0.00000 0.00000 0.00028 0.00028 1.19500 D26 -3.05059 0.00000 0.00000 0.00028 0.00028 -3.05031 D27 1.00405 0.00000 0.00000 0.00033 0.00033 1.00438 D28 -0.94299 0.00001 0.00000 0.00031 0.00031 -0.94268 D29 -0.92733 0.00000 0.00000 0.00026 0.00026 -0.92706 D30 3.12732 0.00000 0.00000 0.00031 0.00031 3.12763 D31 1.18028 0.00000 0.00000 0.00030 0.00030 1.18057 D32 1.12180 0.00000 0.00000 0.00026 0.00026 1.12206 D33 -1.10674 0.00000 0.00000 0.00031 0.00031 -1.10643 D34 -3.05378 0.00001 0.00000 0.00030 0.00030 -3.05349 D35 0.56238 0.00000 0.00000 0.00050 0.00050 0.56288 D36 -1.54463 0.00000 0.00000 0.00052 0.00052 -1.54411 D37 2.72236 0.00000 0.00000 0.00050 0.00050 2.72286 D38 -2.96464 0.00001 0.00000 0.00044 0.00044 -2.96420 D39 1.21153 0.00000 0.00000 0.00047 0.00047 1.21200 D40 -0.80467 0.00000 0.00000 0.00045 0.00045 -0.80422 D41 -1.19421 0.00000 0.00000 0.00032 0.00032 -1.19389 D42 2.98196 0.00000 0.00000 0.00034 0.00034 2.98231 D43 0.96576 0.00000 0.00000 0.00033 0.00033 0.96609 D44 -1.00400 -0.00001 0.00000 0.00032 0.00032 -1.00368 D45 3.05065 0.00000 0.00000 0.00032 0.00032 3.05097 D46 0.94301 0.00000 0.00000 0.00025 0.00025 0.94326 D47 -3.12715 -0.00001 0.00000 0.00015 0.00015 -3.12701 D48 0.92750 0.00000 0.00000 0.00014 0.00014 0.92764 D49 -1.18014 0.00000 0.00000 0.00007 0.00007 -1.18007 D50 1.10673 0.00000 0.00000 0.00029 0.00029 1.10702 D51 -1.12180 0.00000 0.00000 0.00028 0.00028 -1.12152 D52 3.05374 0.00000 0.00000 0.00021 0.00021 3.05395 D53 -0.00036 0.00000 0.00000 -0.00052 -0.00052 -0.00088 D54 2.09058 0.00001 0.00000 -0.00048 -0.00048 2.09009 D55 -2.16167 0.00000 0.00000 -0.00050 -0.00050 -2.16217 D56 2.16092 0.00000 0.00000 -0.00063 -0.00063 2.16030 D57 -2.03133 0.00000 0.00000 -0.00059 -0.00059 -2.03192 D58 -0.00038 0.00000 0.00000 -0.00061 -0.00061 -0.00100 D59 -2.09142 0.00000 0.00000 -0.00057 -0.00057 -2.09199 D60 -0.00049 0.00000 0.00000 -0.00054 -0.00054 -0.00103 D61 2.03045 0.00000 0.00000 -0.00056 -0.00056 2.02990 D62 3.12430 0.00000 0.00000 -0.00002 -0.00002 3.12427 D63 -0.00925 0.00000 0.00000 -0.00004 -0.00004 -0.00929 D64 -3.12441 0.00000 0.00000 0.00011 0.00011 -3.12430 D65 0.00913 0.00000 0.00000 0.00011 0.00011 0.00924 D66 -0.00002 0.00000 0.00000 -0.00041 -0.00041 -0.00043 D67 1.77206 0.00000 0.00000 -0.00011 -0.00011 1.77195 D68 -1.86282 0.00000 0.00000 -0.00006 -0.00006 -1.86288 D69 -1.77251 0.00000 0.00000 -0.00011 -0.00011 -1.77263 D70 -0.00043 0.00000 0.00000 0.00019 0.00019 -0.00025 D71 2.64787 0.00001 0.00000 0.00024 0.00024 2.64811 D72 1.86261 0.00000 0.00000 -0.00024 -0.00024 1.86237 D73 -2.64850 0.00000 0.00000 0.00007 0.00007 -2.64843 D74 -0.00019 0.00000 0.00000 0.00011 0.00011 -0.00008 D75 1.94940 0.00000 0.00000 -0.00014 -0.00014 1.94926 D76 -1.20237 0.00000 0.00000 -0.00014 -0.00014 -1.20251 D77 -2.68702 0.00000 0.00000 -0.00025 -0.00025 -2.68727 D78 0.44440 0.00000 0.00000 -0.00026 -0.00026 0.44414 D79 -0.00549 0.00000 0.00000 -0.00014 -0.00014 -0.00563 D80 3.12593 0.00000 0.00000 -0.00015 -0.00015 3.12578 D81 -1.94908 -0.00001 0.00000 -0.00001 -0.00001 -1.94909 D82 1.20268 0.00000 0.00000 -0.00003 -0.00003 1.20265 D83 0.00581 0.00000 0.00000 -0.00005 -0.00005 0.00576 D84 -3.12561 0.00000 0.00000 -0.00007 -0.00007 -3.12568 D85 2.68758 0.00000 0.00000 -0.00005 -0.00005 2.68753 D86 -0.44384 0.00000 0.00000 -0.00007 -0.00007 -0.44392 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.098299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,5) 1.393 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,18) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,20) 2.1625 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,22) 1.409 -DE/DX = 0.0 ! ! R18 R(15,23) 1.409 -DE/DX = 0.0 ! ! R19 R(16,23) 1.2206 -DE/DX = 0.0 ! ! R20 R(17,22) 1.2206 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R23 R(18,23) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0929 -DE/DX = 0.0 ! ! R25 R(20,22) 1.4893 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3284 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7302 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.2187 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3308 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2169 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7285 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.9724 -DE/DX = 0.0 ! ! A8 A(3,5,9) 119.9248 -DE/DX = 0.0 ! ! A9 A(3,5,18) 96.7478 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2546 -DE/DX = 0.0 ! ! A11 A(6,5,18) 98.0445 -DE/DX = 0.0 ! ! A12 A(9,5,18) 94.8318 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.9679 -DE/DX = 0.0 ! ! A14 A(1,7,12) 119.9202 -DE/DX = 0.0 ! ! A15 A(1,7,20) 96.7447 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2632 -DE/DX = 0.0 ! ! A17 A(8,7,20) 98.0403 -DE/DX = 0.0 ! ! A18 A(12,7,20) 94.8407 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.0837 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.4568 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.561 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4356 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9442 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0786 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5587 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.4514 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.0856 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.0798 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4396 -DE/DX = 0.0 ! ! A31 A(22,15,23) 107.9644 -DE/DX = 0.0 ! ! A32 A(5,18,19) 88.6295 -DE/DX = 0.0 ! ! A33 A(5,18,20) 107.5778 -DE/DX = 0.0 ! ! A34 A(5,18,23) 100.0196 -DE/DX = 0.0 ! ! A35 A(19,18,20) 126.1462 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.5048 -DE/DX = 0.0 ! ! A37 A(20,18,23) 107.001 -DE/DX = 0.0 ! ! A38 A(7,20,18) 107.5754 -DE/DX = 0.0 ! ! A39 A(7,20,21) 88.6107 -DE/DX = 0.0 ! ! A40 A(7,20,22) 100.0314 -DE/DX = 0.0 ! ! A41 A(18,20,21) 126.1528 -DE/DX = 0.0 ! ! A42 A(18,20,22) 106.9958 -DE/DX = 0.0 ! ! A43 A(21,20,22) 120.5096 -DE/DX = 0.0 ! ! A44 A(15,22,17) 116.2173 -DE/DX = 0.0 ! ! A45 A(15,22,20) 109.019 -DE/DX = 0.0 ! ! A46 A(17,22,20) 134.7614 -DE/DX = 0.0 ! ! A47 A(15,23,16) 116.2187 -DE/DX = 0.0 ! ! A48 A(15,23,18) 109.017 -DE/DX = 0.0 ! ! A49 A(16,23,18) 134.7621 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3283 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3292 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.0632 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) 156.033 -DE/DX = 0.0 ! ! D7 D(2,1,7,20) -104.4057 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 169.2287 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) -33.675 -DE/DX = 0.0 ! ! D10 D(3,1,7,20) 65.8862 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.2339 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 33.6703 -DE/DX = 0.0 ! ! D13 D(1,3,5,18) -65.8833 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.0512 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -156.0447 -DE/DX = 0.0 ! ! D16 D(4,3,5,18) 104.4017 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) -155.9485 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) 88.5344 -DE/DX = 0.0 ! ! D19 D(3,5,9,12) -32.1922 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 46.1329 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.3842 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.8893 -DE/DX = 0.0 ! ! D23 D(18,5,9,10) -55.3041 -DE/DX = 0.0 ! ! D24 D(18,5,9,11) -170.8212 -DE/DX = 0.0 ! ! D25 D(18,5,9,12) 68.4522 -DE/DX = 0.0 ! ! D26 D(3,5,18,19) -174.7859 -DE/DX = 0.0 ! ! D27 D(3,5,18,20) 57.5279 -DE/DX = 0.0 ! ! D28 D(3,5,18,23) -54.0293 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -53.1319 -DE/DX = 0.0 ! ! D30 D(6,5,18,20) 179.182 -DE/DX = 0.0 ! ! D31 D(6,5,18,23) 67.6248 -DE/DX = 0.0 ! ! D32 D(9,5,18,19) 64.2744 -DE/DX = 0.0 ! ! D33 D(9,5,18,20) -63.4117 -DE/DX = 0.0 ! ! D34 D(9,5,18,23) -174.969 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 32.2222 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) -88.5007 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) 155.9796 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8616 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.4155 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -46.1043 -DE/DX = 0.0 ! ! D41 D(20,7,12,9) -68.4231 -DE/DX = 0.0 ! ! D42 D(20,7,12,13) 170.854 -DE/DX = 0.0 ! ! D43 D(20,7,12,14) 55.3343 -DE/DX = 0.0 ! ! D44 D(1,7,20,18) -57.5251 -DE/DX = 0.0 ! ! D45 D(1,7,20,21) 174.7893 -DE/DX = 0.0 ! ! D46 D(1,7,20,22) 54.0305 -DE/DX = 0.0 ! ! D47 D(8,7,20,18) -179.1728 -DE/DX = 0.0 ! ! D48 D(8,7,20,21) 53.1417 -DE/DX = 0.0 ! ! D49 D(8,7,20,22) -67.6172 -DE/DX = 0.0 ! ! D50 D(12,7,20,18) 63.4111 -DE/DX = 0.0 ! ! D51 D(12,7,20,21) -64.2745 -DE/DX = 0.0 ! ! D52 D(12,7,20,22) 174.9667 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0206 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.7812 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -123.8543 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 123.8117 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.3865 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0221 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.8298 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.028 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.3364 -DE/DX = 0.0 ! ! D62 D(23,15,22,17) 179.009 -DE/DX = 0.0 ! ! D63 D(23,15,22,20) -0.53 -DE/DX = 0.0 ! ! D64 D(22,15,23,16) -179.0156 -DE/DX = 0.0 ! ! D65 D(22,15,23,18) 0.523 -DE/DX = 0.0 ! ! D66 D(5,18,20,7) -0.0011 -DE/DX = 0.0 ! ! D67 D(5,18,20,21) 101.5315 -DE/DX = 0.0 ! ! D68 D(5,18,20,22) -106.7318 -DE/DX = 0.0 ! ! D69 D(19,18,20,7) -101.5574 -DE/DX = 0.0 ! ! D70 D(19,18,20,21) -0.0248 -DE/DX = 0.0 ! ! D71 D(19,18,20,22) 151.7119 -DE/DX = 0.0 ! ! D72 D(23,18,20,7) 106.7196 -DE/DX = 0.0 ! ! D73 D(23,18,20,21) -151.7479 -DE/DX = 0.0 ! ! D74 D(23,18,20,22) -0.0112 -DE/DX = 0.0 ! ! D75 D(5,18,23,15) 111.6922 -DE/DX = 0.0 ! ! D76 D(5,18,23,16) -68.8908 -DE/DX = 0.0 ! ! D77 D(19,18,23,15) -153.9547 -DE/DX = 0.0 ! ! D78 D(19,18,23,16) 25.4623 -DE/DX = 0.0 ! ! D79 D(20,18,23,15) -0.3143 -DE/DX = 0.0 ! ! D80 D(20,18,23,16) 179.1027 -DE/DX = 0.0 ! ! D81 D(7,20,22,15) -111.6738 -DE/DX = 0.0 ! ! D82 D(7,20,22,17) 68.9087 -DE/DX = 0.0 ! ! D83 D(18,20,22,15) 0.3332 -DE/DX = 0.0 ! ! D84 D(18,20,22,17) -179.0843 -DE/DX = 0.0 ! ! D85 D(21,20,22,15) 153.9872 -DE/DX = 0.0 ! ! D86 D(21,20,22,17) -25.4303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197220 0.627718 -0.057933 2 1 0 0.556538 0.017681 0.462725 3 6 0 -0.104575 2.021793 -0.050054 4 1 0 0.722902 2.520868 0.476817 5 6 0 -0.954409 2.743098 -0.885551 6 1 0 -0.790956 3.822553 -1.038120 7 6 0 -1.134459 0.034613 -0.900792 8 1 0 -1.115030 -1.055188 -1.065617 9 6 0 -2.329635 2.238953 -1.161735 10 1 0 -2.703502 2.652850 -2.135781 11 1 0 -3.006818 2.648537 -0.360609 12 6 0 -2.430715 0.719377 -1.170018 13 1 0 -3.156367 0.394369 -0.372556 14 1 0 -2.855776 0.369249 -2.148063 15 8 0 2.050866 1.191848 -2.425396 16 8 0 1.944498 3.423677 -2.471300 17 8 0 1.650310 -1.005618 -2.497053 18 6 0 -0.125061 2.044085 -2.756233 19 1 0 -0.788724 2.737262 -3.279263 20 6 0 -0.218478 0.638723 -2.764201 21 1 0 -0.967824 0.045344 -3.294170 22 6 0 1.158582 0.109749 -2.559824 23 6 0 1.309654 2.383930 -2.546664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100628 0.000000 3 C 1.397172 2.171745 0.000000 4 H 2.171773 2.508749 1.100631 0.000000 5 C 2.394393 3.395395 1.393038 2.172281 0.000000 6 H 3.394150 4.306429 2.165671 2.506229 1.102369 7 C 1.393054 2.172311 2.394430 3.395447 2.714505 8 H 2.165636 2.506196 3.394142 4.306423 3.805943 9 C 2.891652 3.987846 2.496775 3.475962 1.490532 10 H 3.834066 4.931958 3.391594 4.310839 2.151871 11 H 3.474071 4.505197 2.985342 3.824708 2.120587 12 C 2.496725 3.475904 2.891632 3.987824 2.521081 13 H 2.984961 3.824298 3.473607 4.504682 3.260109 14 H 3.391661 4.310881 3.834272 4.932179 3.293067 15 O 3.313158 3.457301 3.313154 3.457257 3.716070 16 O 4.269506 4.704864 3.467912 3.316437 3.373640 17 O 3.468495 3.317192 4.269970 4.705326 4.840906 18 C 3.048298 3.864270 2.706349 3.376237 2.162381 19 H 3.895769 4.817502 3.377536 4.054624 2.399447 20 C 2.706374 3.376299 3.048353 3.864307 2.915359 21 H 3.377309 4.054467 3.895618 4.817377 3.616559 22 C 2.892395 3.083300 3.398592 3.901859 3.768613 23 C 3.398342 3.901633 2.892101 3.082932 2.830950 6 7 8 9 10 6 H 0.000000 7 C 3.805961 0.000000 8 H 4.888572 1.102367 0.000000 9 C 2.211471 2.521041 3.512246 0.000000 10 H 2.496176 3.292759 4.173493 1.122432 0.000000 11 H 2.597572 3.260388 4.218232 1.126117 1.800904 12 C 3.512251 1.490525 2.211562 1.522956 2.178401 13 H 4.217889 2.120512 2.597808 2.169972 2.900825 14 H 4.173818 2.151882 2.496178 2.178407 2.288705 15 O 4.113526 3.716168 4.113523 4.677826 4.982211 16 O 3.113810 4.840684 5.603293 4.624580 4.723415 17 O 5.603526 3.374176 3.114253 5.305683 5.698297 18 C 2.560914 2.915394 3.666567 2.727736 2.721014 19 H 2.490097 3.616762 4.403338 2.665829 2.231827 20 C 3.666587 2.162467 2.560923 3.096065 3.259902 21 H 4.403220 2.399196 2.489837 3.348690 3.339690 22 C 4.461075 2.831266 2.959568 4.319238 4.643584 23 C 2.959375 3.768537 4.460957 3.896597 4.043089 11 12 13 14 15 11 H 0.000000 12 C 2.169954 0.000000 13 H 2.259155 1.126120 0.000000 14 H 2.900510 1.122424 1.800947 0.000000 15 O 5.653801 4.678010 5.653796 4.982842 0.000000 16 O 5.437958 5.305569 6.292873 5.698828 2.234834 17 O 6.293337 4.625083 5.438529 4.724073 2.234824 18 C 3.795907 3.096283 4.194317 3.260636 2.360174 19 H 3.666928 3.349166 4.420840 3.340629 3.343750 20 C 4.194217 2.727987 3.796165 2.721687 2.360225 21 H 4.420395 2.665781 3.667065 2.232227 3.343910 22 C 5.350940 3.896955 4.846023 4.043755 1.408964 23 C 4.845698 4.319289 5.350743 4.644204 1.408958 16 17 18 19 20 16 O 0.000000 17 O 4.439129 0.000000 18 C 2.503505 3.538334 0.000000 19 H 2.931633 4.535405 1.092934 0.000000 20 C 3.538393 2.503517 1.408486 2.234801 0.000000 21 H 4.535622 2.931645 2.234858 2.697911 1.092925 22 C 3.406996 1.220566 2.329800 3.348644 1.489254 23 C 1.220565 3.406985 1.489235 2.250497 2.329863 21 22 23 21 H 0.000000 22 C 2.250559 0.000000 23 C 3.348830 2.279232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846087 0.698462 1.436100 2 1 0 0.349002 1.254117 2.245751 3 6 0 0.846155 -0.698710 1.435948 4 1 0 0.349089 -1.254632 2.245432 5 6 0 1.303564 -1.357207 0.296776 6 1 0 1.153623 -2.444243 0.191476 7 6 0 1.303510 1.357298 0.297110 8 1 0 1.153343 2.444330 0.192108 9 6 0 2.401702 -0.761291 -0.516036 10 1 0 2.352290 -1.143874 -1.570096 11 1 0 3.376349 -1.129581 -0.088760 12 6 0 2.401843 0.761666 -0.515634 13 1 0 3.376345 1.129573 -0.087688 14 1 0 2.352909 1.144831 -1.569496 15 8 0 -2.154966 -0.000147 0.218464 16 8 0 -1.949206 -2.219689 0.057909 17 8 0 -1.949875 2.219440 0.057811 18 6 0 -0.277293 -0.704119 -1.026198 19 1 0 0.142100 -1.348699 -1.802813 20 6 0 -0.277351 0.704367 -1.026077 21 1 0 0.142286 1.349212 -1.802327 22 6 0 -1.467170 1.139561 -0.243252 23 6 0 -1.466875 -1.139671 -0.243248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578204 0.8580647 0.6509333 ********************************************************************** 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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 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 4.150363 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900628 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140036 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909888 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258666 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265260 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.826739 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826727 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678890 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.678883 Mulliken charges: 1 1 C -0.150363 2 H 0.152706 3 C -0.150351 4 H 0.152713 5 C -0.083412 6 H 0.138722 7 C -0.083414 8 H 0.138722 9 C -0.140037 10 H 0.090101 11 H 0.099372 12 C -0.140036 13 H 0.099379 14 H 0.090112 15 O -0.258666 16 O -0.265265 17 O -0.265260 18 C -0.206887 19 H 0.173261 20 C -0.206898 21 H 0.173273 22 C 0.321110 23 C 0.321117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 3 C 0.002362 5 C 0.055310 7 C 0.055308 9 C 0.049437 12 C 0.049455 15 O -0.258666 16 O -0.265265 17 O -0.265260 18 C -0.033626 20 C -0.033626 22 C 0.321110 23 C 0.321117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= 0.0006 Z= -1.9278 Tot= 6.1665 N-N= 4.686203660333D+02 E-N=-8.394440803355D+02 KE=-4.711706566770D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C10H10O3|NK2413|21-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-0.1972197771,0.6277180659,-0.0579334539|H,0.556538339 2,0.017680627,0.4627248454|C,-0.104575287,2.0217925349,-0.0500538548|H ,0.722901785,2.5208681951,0.4768171692|C,-0.9544088634,2.7430977743,-0 .885550951|H,-0.7909560438,3.8225525871,-1.0381200172|C,-1.1344586666, 0.034613367,-0.9007919544|H,-1.1150303837,-1.0551884715,-1.0656174601| C,-2.3296349401,2.2389526935,-1.1617351713|H,-2.7035020285,2.652850181 9,-2.1357809915|H,-3.0068183551,2.6485374714,-0.3606087814|C,-2.430715 0734,0.7193769048,-1.170018464|H,-3.1563673122,0.3943692956,-0.3725562 023|H,-2.8557755414,0.3692492234,-2.1480625918|O,2.0508662741,1.191847 8862,-2.4253961024|O,1.9444978128,3.4236770882,-2.4713000236|O,1.65030 99757,-1.0056184547,-2.4970526102|C,-0.125060741,2.0440846154,-2.75623 32908|H,-0.7887238005,2.7372621986,-3.2792632496|C,-0.2184784224,0.638 7227214,-2.7642014388|H,-0.9678242395,0.0453438068,-3.2941698946|C,1.1 585818507,0.1097488239,-2.5598242538|C,1.3096542981,2.3839304739,-2.54 66637371||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=4.387e -009|RMSF=1.451e-005|Dipole=-2.4039487,0.1580902,0.286139|PG=C01 [X(C1 0H10O3)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:39:22 2016. 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1972197771,0.6277180659,-0.0579334539 H,0,0.5565383392,0.017680627,0.4627248454 C,0,-0.104575287,2.0217925349,-0.0500538548 H,0,0.722901785,2.5208681951,0.4768171692 C,0,-0.9544088634,2.7430977743,-0.885550951 H,0,-0.7909560438,3.8225525871,-1.0381200172 C,0,-1.1344586666,0.034613367,-0.9007919544 H,0,-1.1150303837,-1.0551884715,-1.0656174601 C,0,-2.3296349401,2.2389526935,-1.1617351713 H,0,-2.7035020285,2.6528501819,-2.1357809915 H,0,-3.0068183551,2.6485374714,-0.3606087814 C,0,-2.4307150734,0.7193769048,-1.170018464 H,0,-3.1563673122,0.3943692956,-0.3725562023 H,0,-2.8557755414,0.3692492234,-2.1480625918 O,0,2.0508662741,1.1918478862,-2.4253961024 O,0,1.9444978128,3.4236770882,-2.4713000236 O,0,1.6503099757,-1.0056184547,-2.4970526102 C,0,-0.125060741,2.0440846154,-2.7562332908 H,0,-0.7887238005,2.7372621986,-3.2792632496 C,0,-0.2184784224,0.6387227214,-2.7642014388 H,0,-0.9678242395,0.0453438068,-3.2941698946 C,0,1.1585818507,0.1097488239,-2.5598242538 C,0,1.3096542981,2.3839304739,-2.5466637371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.393 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,20) 2.1625 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(15,22) 1.409 calculate D2E/DX2 analytically ! ! R18 R(15,23) 1.409 calculate D2E/DX2 analytically ! ! R19 R(16,23) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(17,22) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.4893 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3284 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7302 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.2187 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3308 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2169 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7285 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.9724 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 119.9248 calculate D2E/DX2 analytically ! ! A9 A(3,5,18) 96.7478 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2546 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 98.0445 calculate D2E/DX2 analytically ! ! A12 A(9,5,18) 94.8318 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.9679 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 119.9202 calculate D2E/DX2 analytically ! ! A15 A(1,7,20) 96.7447 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.2632 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 98.0403 calculate D2E/DX2 analytically ! ! A18 A(12,7,20) 94.8407 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.0837 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.4568 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.561 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4356 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9442 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0786 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5587 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.4514 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.0856 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.0798 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.9451 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4396 calculate D2E/DX2 analytically ! ! A31 A(22,15,23) 107.9644 calculate D2E/DX2 analytically ! ! A32 A(5,18,19) 88.6295 calculate D2E/DX2 analytically ! ! A33 A(5,18,20) 107.5778 calculate D2E/DX2 analytically ! ! A34 A(5,18,23) 100.0196 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 126.1462 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 120.5048 calculate D2E/DX2 analytically ! ! A37 A(20,18,23) 107.001 calculate D2E/DX2 analytically ! ! A38 A(7,20,18) 107.5754 calculate D2E/DX2 analytically ! ! A39 A(7,20,21) 88.6107 calculate D2E/DX2 analytically ! ! A40 A(7,20,22) 100.0314 calculate D2E/DX2 analytically ! ! A41 A(18,20,21) 126.1528 calculate D2E/DX2 analytically ! ! A42 A(18,20,22) 106.9958 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 120.5096 calculate D2E/DX2 analytically ! ! A44 A(15,22,17) 116.2173 calculate D2E/DX2 analytically ! ! A45 A(15,22,20) 109.019 calculate D2E/DX2 analytically ! ! A46 A(17,22,20) 134.7614 calculate D2E/DX2 analytically ! ! A47 A(15,23,16) 116.2187 calculate D2E/DX2 analytically ! ! A48 A(15,23,18) 109.017 calculate D2E/DX2 analytically ! ! A49 A(16,23,18) 134.7621 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.3283 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -170.3292 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.0632 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) 156.033 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,20) -104.4057 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 169.2287 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) -33.675 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,20) 65.8862 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -169.2339 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 33.6703 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,18) -65.8833 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 1.0512 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -156.0447 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,18) 104.4017 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) -155.9485 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) 88.5344 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,12) -32.1922 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 46.1329 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.3842 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.8893 calculate D2E/DX2 analytically ! ! D23 D(18,5,9,10) -55.3041 calculate D2E/DX2 analytically ! ! D24 D(18,5,9,11) -170.8212 calculate D2E/DX2 analytically ! ! D25 D(18,5,9,12) 68.4522 calculate D2E/DX2 analytically ! ! D26 D(3,5,18,19) -174.7859 calculate D2E/DX2 analytically ! ! D27 D(3,5,18,20) 57.5279 calculate D2E/DX2 analytically ! ! D28 D(3,5,18,23) -54.0293 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -53.1319 calculate D2E/DX2 analytically ! ! D30 D(6,5,18,20) 179.182 calculate D2E/DX2 analytically ! ! D31 D(6,5,18,23) 67.6248 calculate D2E/DX2 analytically ! ! D32 D(9,5,18,19) 64.2744 calculate D2E/DX2 analytically ! ! D33 D(9,5,18,20) -63.4117 calculate D2E/DX2 analytically ! ! D34 D(9,5,18,23) -174.969 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 32.2222 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) -88.5007 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) 155.9796 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.8616 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.4155 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -46.1043 calculate D2E/DX2 analytically ! ! D41 D(20,7,12,9) -68.4231 calculate D2E/DX2 analytically ! ! D42 D(20,7,12,13) 170.854 calculate D2E/DX2 analytically ! ! D43 D(20,7,12,14) 55.3343 calculate D2E/DX2 analytically ! ! D44 D(1,7,20,18) -57.5251 calculate D2E/DX2 analytically ! ! D45 D(1,7,20,21) 174.7893 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,22) 54.0305 calculate D2E/DX2 analytically ! ! D47 D(8,7,20,18) -179.1728 calculate D2E/DX2 analytically ! ! D48 D(8,7,20,21) 53.1417 calculate D2E/DX2 analytically ! ! D49 D(8,7,20,22) -67.6172 calculate D2E/DX2 analytically ! ! D50 D(12,7,20,18) 63.4111 calculate D2E/DX2 analytically ! ! D51 D(12,7,20,21) -64.2745 calculate D2E/DX2 analytically ! ! D52 D(12,7,20,22) 174.9667 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0206 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.7812 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -123.8543 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 123.8117 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.3865 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0221 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.8298 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.028 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.3364 calculate D2E/DX2 analytically ! ! D62 D(23,15,22,17) 179.009 calculate D2E/DX2 analytically ! ! D63 D(23,15,22,20) -0.53 calculate D2E/DX2 analytically ! ! D64 D(22,15,23,16) -179.0156 calculate D2E/DX2 analytically ! ! D65 D(22,15,23,18) 0.523 calculate D2E/DX2 analytically ! ! D66 D(5,18,20,7) -0.0011 calculate D2E/DX2 analytically ! ! D67 D(5,18,20,21) 101.5315 calculate D2E/DX2 analytically ! ! D68 D(5,18,20,22) -106.7318 calculate D2E/DX2 analytically ! ! D69 D(19,18,20,7) -101.5574 calculate D2E/DX2 analytically ! ! D70 D(19,18,20,21) -0.0248 calculate D2E/DX2 analytically ! ! D71 D(19,18,20,22) 151.7119 calculate D2E/DX2 analytically ! ! D72 D(23,18,20,7) 106.7196 calculate D2E/DX2 analytically ! ! D73 D(23,18,20,21) -151.7479 calculate D2E/DX2 analytically ! ! D74 D(23,18,20,22) -0.0112 calculate D2E/DX2 analytically ! ! D75 D(5,18,23,15) 111.6922 calculate D2E/DX2 analytically ! ! D76 D(5,18,23,16) -68.8908 calculate D2E/DX2 analytically ! ! D77 D(19,18,23,15) -153.9547 calculate D2E/DX2 analytically ! ! D78 D(19,18,23,16) 25.4623 calculate D2E/DX2 analytically ! ! D79 D(20,18,23,15) -0.3143 calculate D2E/DX2 analytically ! ! D80 D(20,18,23,16) 179.1027 calculate D2E/DX2 analytically ! ! D81 D(7,20,22,15) -111.6738 calculate D2E/DX2 analytically ! ! D82 D(7,20,22,17) 68.9087 calculate D2E/DX2 analytically ! ! D83 D(18,20,22,15) 0.3332 calculate D2E/DX2 analytically ! ! D84 D(18,20,22,17) -179.0843 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,15) 153.9872 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,17) -25.4303 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 -0.197220 0.627718 -0.057933 2 1 0 0.556538 0.017681 0.462725 3 6 0 -0.104575 2.021793 -0.050054 4 1 0 0.722902 2.520868 0.476817 5 6 0 -0.954409 2.743098 -0.885551 6 1 0 -0.790956 3.822553 -1.038120 7 6 0 -1.134459 0.034613 -0.900792 8 1 0 -1.115030 -1.055188 -1.065617 9 6 0 -2.329635 2.238953 -1.161735 10 1 0 -2.703502 2.652850 -2.135781 11 1 0 -3.006818 2.648537 -0.360609 12 6 0 -2.430715 0.719377 -1.170018 13 1 0 -3.156367 0.394369 -0.372556 14 1 0 -2.855776 0.369249 -2.148063 15 8 0 2.050866 1.191848 -2.425396 16 8 0 1.944498 3.423677 -2.471300 17 8 0 1.650310 -1.005618 -2.497053 18 6 0 -0.125061 2.044085 -2.756233 19 1 0 -0.788724 2.737262 -3.279263 20 6 0 -0.218478 0.638723 -2.764201 21 1 0 -0.967824 0.045344 -3.294170 22 6 0 1.158582 0.109749 -2.559824 23 6 0 1.309654 2.383930 -2.546664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100628 0.000000 3 C 1.397172 2.171745 0.000000 4 H 2.171773 2.508749 1.100631 0.000000 5 C 2.394393 3.395395 1.393038 2.172281 0.000000 6 H 3.394150 4.306429 2.165671 2.506229 1.102369 7 C 1.393054 2.172311 2.394430 3.395447 2.714505 8 H 2.165636 2.506196 3.394142 4.306423 3.805943 9 C 2.891652 3.987846 2.496775 3.475962 1.490532 10 H 3.834066 4.931958 3.391594 4.310839 2.151871 11 H 3.474071 4.505197 2.985342 3.824708 2.120587 12 C 2.496725 3.475904 2.891632 3.987824 2.521081 13 H 2.984961 3.824298 3.473607 4.504682 3.260109 14 H 3.391661 4.310881 3.834272 4.932179 3.293067 15 O 3.313158 3.457301 3.313154 3.457257 3.716070 16 O 4.269506 4.704864 3.467912 3.316437 3.373640 17 O 3.468495 3.317192 4.269970 4.705326 4.840906 18 C 3.048298 3.864270 2.706349 3.376237 2.162381 19 H 3.895769 4.817502 3.377536 4.054624 2.399447 20 C 2.706374 3.376299 3.048353 3.864307 2.915359 21 H 3.377309 4.054467 3.895618 4.817377 3.616559 22 C 2.892395 3.083300 3.398592 3.901859 3.768613 23 C 3.398342 3.901633 2.892101 3.082932 2.830950 6 7 8 9 10 6 H 0.000000 7 C 3.805961 0.000000 8 H 4.888572 1.102367 0.000000 9 C 2.211471 2.521041 3.512246 0.000000 10 H 2.496176 3.292759 4.173493 1.122432 0.000000 11 H 2.597572 3.260388 4.218232 1.126117 1.800904 12 C 3.512251 1.490525 2.211562 1.522956 2.178401 13 H 4.217889 2.120512 2.597808 2.169972 2.900825 14 H 4.173818 2.151882 2.496178 2.178407 2.288705 15 O 4.113526 3.716168 4.113523 4.677826 4.982211 16 O 3.113810 4.840684 5.603293 4.624580 4.723415 17 O 5.603526 3.374176 3.114253 5.305683 5.698297 18 C 2.560914 2.915394 3.666567 2.727736 2.721014 19 H 2.490097 3.616762 4.403338 2.665829 2.231827 20 C 3.666587 2.162467 2.560923 3.096065 3.259902 21 H 4.403220 2.399196 2.489837 3.348690 3.339690 22 C 4.461075 2.831266 2.959568 4.319238 4.643584 23 C 2.959375 3.768537 4.460957 3.896597 4.043089 11 12 13 14 15 11 H 0.000000 12 C 2.169954 0.000000 13 H 2.259155 1.126120 0.000000 14 H 2.900510 1.122424 1.800947 0.000000 15 O 5.653801 4.678010 5.653796 4.982842 0.000000 16 O 5.437958 5.305569 6.292873 5.698828 2.234834 17 O 6.293337 4.625083 5.438529 4.724073 2.234824 18 C 3.795907 3.096283 4.194317 3.260636 2.360174 19 H 3.666928 3.349166 4.420840 3.340629 3.343750 20 C 4.194217 2.727987 3.796165 2.721687 2.360225 21 H 4.420395 2.665781 3.667065 2.232227 3.343910 22 C 5.350940 3.896955 4.846023 4.043755 1.408964 23 C 4.845698 4.319289 5.350743 4.644204 1.408958 16 17 18 19 20 16 O 0.000000 17 O 4.439129 0.000000 18 C 2.503505 3.538334 0.000000 19 H 2.931633 4.535405 1.092934 0.000000 20 C 3.538393 2.503517 1.408486 2.234801 0.000000 21 H 4.535622 2.931645 2.234858 2.697911 1.092925 22 C 3.406996 1.220566 2.329800 3.348644 1.489254 23 C 1.220565 3.406985 1.489235 2.250497 2.329863 21 22 23 21 H 0.000000 22 C 2.250559 0.000000 23 C 3.348830 2.279232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846087 0.698462 1.436100 2 1 0 0.349002 1.254117 2.245751 3 6 0 0.846155 -0.698710 1.435948 4 1 0 0.349089 -1.254632 2.245432 5 6 0 1.303564 -1.357207 0.296776 6 1 0 1.153623 -2.444243 0.191476 7 6 0 1.303510 1.357298 0.297110 8 1 0 1.153343 2.444330 0.192108 9 6 0 2.401702 -0.761291 -0.516036 10 1 0 2.352290 -1.143874 -1.570096 11 1 0 3.376349 -1.129581 -0.088760 12 6 0 2.401843 0.761666 -0.515634 13 1 0 3.376345 1.129573 -0.087688 14 1 0 2.352909 1.144831 -1.569496 15 8 0 -2.154966 -0.000147 0.218464 16 8 0 -1.949206 -2.219689 0.057909 17 8 0 -1.949875 2.219440 0.057811 18 6 0 -0.277293 -0.704119 -1.026198 19 1 0 0.142100 -1.348699 -1.802813 20 6 0 -0.277351 0.704367 -1.026077 21 1 0 0.142286 1.349212 -1.802327 22 6 0 -1.467170 1.139561 -0.243252 23 6 0 -1.466875 -1.139671 -0.243248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578204 0.8580647 0.6509333 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 468.6203660333 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\ENDO_DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.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) = -0.515047813280E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -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=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-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= 10 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 100.94 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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 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 4.150363 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900628 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140036 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909888 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258666 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265260 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.826739 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826727 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678890 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.678883 Mulliken charges: 1 1 C -0.150363 2 H 0.152706 3 C -0.150351 4 H 0.152713 5 C -0.083412 6 H 0.138722 7 C -0.083414 8 H 0.138722 9 C -0.140037 10 H 0.090101 11 H 0.099372 12 C -0.140036 13 H 0.099379 14 H 0.090112 15 O -0.258666 16 O -0.265265 17 O -0.265260 18 C -0.206887 19 H 0.173261 20 C -0.206898 21 H 0.173273 22 C 0.321110 23 C 0.321117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 3 C 0.002362 5 C 0.055310 7 C 0.055308 9 C 0.049437 12 C 0.049455 15 O -0.258666 16 O -0.265265 17 O -0.265260 18 C -0.033626 20 C -0.033626 22 C 0.321110 23 C 0.321117 APT charges: 1 1 C -0.189024 2 H 0.147437 3 C -0.188983 4 H 0.147445 5 C -0.066557 6 H 0.098181 7 C -0.066441 8 H 0.098164 9 C -0.041894 10 H 0.036081 11 H 0.050497 12 C -0.041929 13 H 0.050502 14 H 0.036099 15 O -0.809767 16 O -0.711009 17 O -0.711054 18 C -0.150628 19 H 0.116780 20 C -0.150716 21 H 0.116793 22 C 1.115049 23 C 1.114973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041587 3 C -0.041538 5 C 0.031624 7 C 0.031723 9 C 0.044684 12 C 0.044672 15 O -0.809767 16 O -0.711009 17 O -0.711054 18 C -0.033849 20 C -0.033923 22 C 1.115049 23 C 1.114973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= 0.0006 Z= -1.9278 Tot= 6.1665 N-N= 4.686203660333D+02 E-N=-8.394440803244D+02 KE=-4.711706566794D+01 Exact polarizability: 98.592 -0.005 121.595 0.849 0.000 82.625 Approx polarizability: 66.327 -0.007 116.029 0.814 -0.002 72.221 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 --- -806.3384 -2.5315 -1.4804 -1.0654 -0.0104 0.5145 Low frequencies --- 0.6106 62.3860 111.7326 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5173081 23.5888378 8.9866751 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 -- -806.3384 62.3859 111.7326 Red. masses -- 6.7016 4.3328 6.8008 Frc consts -- 2.5672 0.0099 0.0500 IR Inten -- 71.5745 1.5331 3.4385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 16 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 17 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 18 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 19 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 20 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 23 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 4 5 6 A A A Frequencies -- 113.5861 166.3718 188.0119 Red. masses -- 7.1824 15.5199 2.2251 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2325 0.9926 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 2 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 3 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 4 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 5 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 6 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 7 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.02 8 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 16 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 17 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 18 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 19 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 20 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 22 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 23 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 7 8 9 A A A Frequencies -- 221.7639 241.3876 340.3205 Red. masses -- 4.0735 3.2218 3.0426 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6973 0.6171 0.4200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 2 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 3 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 4 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 5 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 6 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 7 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 8 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 9 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.34 12 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.21 -0.09 -0.13 0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 15 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 16 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 17 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 18 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 19 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 20 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 21 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 22 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 23 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 10 11 12 A A A Frequencies -- 392.2864 447.5267 492.3137 Red. masses -- 10.8477 7.7051 2.1133 Frc consts -- 0.9835 0.9092 0.3018 IR Inten -- 18.4986 0.2208 0.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 2 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 3 6 0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 4 1 0.07 0.00 -0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 5 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 0.09 -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 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 8 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 9 6 0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 10 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 11 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 12 6 0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 13 1 -0.01 0.00 0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 14 1 0.17 0.01 0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 15 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 16 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 17 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 18 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 19 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 20 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 21 1 -0.20 0.01 0.11 -0.08 -0.18 -0.37 -0.03 -0.05 -0.07 22 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 23 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 0.01 0.02 13 14 15 A A A Frequencies -- 549.6566 583.1939 600.5797 Red. masses -- 6.4144 5.5390 5.4331 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8661 0.8284 0.7996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 2 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 3 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 4 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 5 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 6 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 7 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 8 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 9 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 10 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 11 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 12 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 13 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 0.16 0.13 -0.28 14 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 17 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 18 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 19 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 20 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 21 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 22 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 23 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 16 17 18 A A A Frequencies -- 677.8531 698.3388 732.3217 Red. masses -- 7.2710 12.1318 5.9001 Frc consts -- 1.9684 3.4859 1.8643 IR Inten -- 6.6273 1.3971 5.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 3 6 0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 4 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 5 6 0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 6 1 0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 7 6 0.03 0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 8 1 0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 9 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 10 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 11 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 12 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 13 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 15 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 0.02 0.00 16 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 17 8 0.05 0.06 0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 18 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 19 1 0.31 0.09 0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 20 6 0.05 0.03 0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 21 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 22 6 -0.26 0.04 -0.36 0.06 0.39 0.06 0.09 0.05 0.31 23 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 19 20 21 A A A Frequencies -- 773.3440 800.3096 801.7891 Red. masses -- 6.3589 1.2579 1.1393 Frc consts -- 2.2407 0.4747 0.4315 IR Inten -- 2.2942 0.9438 62.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 4 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 7 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 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 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 19 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 20 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 22 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 23 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 879.6588 895.7948 973.9876 Red. masses -- 1.5249 1.1396 1.5956 Frc consts -- 0.6952 0.5388 0.8918 IR Inten -- 1.6585 15.7488 0.1898 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 2 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 3 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 4 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 5 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 6 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 7 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 8 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 19 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 20 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 21 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 23 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 25 26 27 A A A Frequencies -- 980.7493 982.8857 995.1448 Red. masses -- 1.3121 1.4263 1.9004 Frc consts -- 0.7436 0.8119 1.1088 IR Inten -- 1.7858 6.1701 0.0634 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 2 1 -0.19 -0.01 -0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 3 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 4 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 5 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 6 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 7 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 8 1 0.38 0.05 0.23 0.19 0.03 0.14 -0.26 0.06 -0.14 9 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 10 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 11 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 12 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 13 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 8 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 19 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 20 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 21 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 22 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 23 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 28 29 30 A A A Frequencies -- 1058.7501 1060.3855 1071.3671 Red. masses -- 2.1782 1.6519 1.9844 Frc consts -- 1.4386 1.0943 1.3420 IR Inten -- 1.7659 2.3188 7.1376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 2 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 3 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 4 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 5 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 6 1 0.25 0.09 -0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 7 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 8 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 16 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 17 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 18 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 19 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 20 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 21 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 22 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 23 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 31 32 33 A A A Frequencies -- 1094.0473 1099.5299 1099.6890 Red. masses -- 1.6042 2.3196 1.7807 Frc consts -- 1.1313 1.6523 1.2688 IR Inten -- 5.1868 7.7912 13.9540 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 -0.01 0.00 -0.05 2 1 -0.02 -0.03 0.01 0.00 -0.03 0.02 0.14 0.34 -0.19 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 4 1 -0.02 0.03 0.01 0.01 0.00 0.00 -0.14 0.34 0.19 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 1 0.03 -0.03 0.16 -0.04 0.00 0.05 0.04 -0.11 0.16 7 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 0.03 8 1 0.03 0.03 0.16 -0.03 0.01 0.06 -0.05 -0.11 -0.16 9 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 10 1 0.06 0.05 -0.05 -0.01 -0.05 0.01 0.08 0.25 -0.10 11 1 -0.05 -0.19 0.01 -0.02 -0.04 0.04 0.23 0.18 -0.22 12 6 0.03 0.03 -0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 13 1 -0.05 0.19 0.01 0.00 0.02 0.02 -0.23 0.18 0.23 14 1 0.06 -0.05 -0.05 0.00 0.02 0.00 -0.08 0.25 0.10 15 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.01 -0.06 0.00 16 8 0.02 0.06 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 17 8 0.02 -0.06 -0.02 0.04 -0.06 -0.02 0.00 0.01 0.00 18 6 -0.11 0.03 0.07 -0.12 -0.01 0.10 -0.04 0.02 0.00 19 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.00 -0.14 0.15 20 6 -0.11 -0.03 0.07 -0.12 0.01 0.10 0.03 0.02 0.01 21 1 0.27 -0.55 -0.16 -0.42 0.43 0.29 -0.03 -0.11 -0.13 22 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 23 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4648 1170.7373 1182.0256 Red. masses -- 1.2124 1.1503 1.2223 Frc consts -- 0.9703 0.9290 1.0062 IR Inten -- 1.6785 1.5631 0.7474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 2 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 4 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 5 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 6 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 7 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 8 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 10 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 19 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 20 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5618 1204.1122 1208.9279 Red. masses -- 1.4141 1.1498 3.0657 Frc consts -- 1.2028 0.9822 2.6399 IR Inten -- 1.1233 33.2031 233.9350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 3 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 4 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 5 6 -0.03 -0.08 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 6 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 7 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 8 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 9 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 11 1 0.13 0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 12 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 14 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 15 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 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 -0.01 0.00 0.01 -0.04 -0.01 18 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 19 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 20 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 21 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 22 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 23 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 40 41 42 A A A Frequencies -- 1240.4233 1306.5167 1335.6799 Red. masses -- 1.1164 2.8465 1.3215 Frc consts -- 1.0120 2.8628 1.3890 IR Inten -- 2.6917 10.9585 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 2 1 -0.02 -0.04 0.04 0.01 0.08 -0.04 0.07 0.39 -0.22 3 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 4 1 -0.02 0.04 0.03 -0.01 0.08 0.04 -0.07 0.39 0.22 5 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 6 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 7 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 8 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 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 0.02 -0.05 -0.01 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 19 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 20 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 21 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 22 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4309 1391.4715 1403.8567 Red. masses -- 1.1131 8.0485 1.4301 Frc consts -- 1.2697 9.1815 1.6606 IR Inten -- 2.6394 207.6360 10.5686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 2 1 -0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 -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 1 0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.04 0.00 5 6 -0.01 -0.02 0.01 0.00 0.01 0.01 0.02 0.04 0.00 6 1 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.10 0.04 -0.10 7 6 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.00 8 1 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.10 -0.04 -0.10 9 6 -0.03 0.05 0.02 -0.02 0.00 0.01 -0.08 -0.08 0.05 10 1 0.43 -0.24 0.08 0.16 -0.06 0.02 0.48 -0.12 0.03 11 1 0.07 -0.25 -0.41 0.02 -0.09 -0.15 0.11 -0.17 -0.42 12 6 0.03 0.05 -0.02 -0.02 0.01 0.01 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 0.02 0.08 -0.13 0.11 0.17 -0.41 14 1 -0.44 -0.24 -0.08 0.15 0.05 0.01 0.48 0.12 0.03 15 8 0.00 0.00 0.00 0.28 0.00 -0.19 -0.01 0.00 0.01 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 0.02 0.03 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 0.00 0.01 19 1 -0.03 -0.02 0.00 0.23 0.24 -0.18 -0.04 -0.02 0.00 20 6 0.00 0.00 0.00 0.12 -0.02 -0.08 0.00 0.00 0.01 21 1 0.03 -0.02 0.00 0.23 -0.24 -0.18 -0.04 0.02 0.00 22 6 0.00 0.00 0.00 -0.34 -0.22 0.24 0.02 0.01 -0.01 23 6 0.00 0.00 0.00 -0.34 0.22 0.24 0.02 -0.01 -0.01 46 47 48 A A A Frequencies -- 1408.2595 1441.4046 1480.0761 Red. masses -- 2.1090 2.3167 5.6594 Frc consts -- 2.4642 2.8359 7.3045 IR Inten -- 1.5002 3.1207 98.2056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 2 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 3 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 4 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 5 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 6 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 7 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 8 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 0.21 -0.38 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 19 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 21 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 49 50 51 A A A Frequencies -- 1545.0497 1672.6288 1695.4024 Red. masses -- 4.5404 9.5416 8.4348 Frc consts -- 6.3860 15.7278 14.2847 IR Inten -- 2.7929 13.5767 18.2354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 1 -0.13 -0.15 0.32 0.02 0.02 0.06 -0.04 0.30 0.00 3 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 4 1 -0.13 0.15 0.32 0.02 -0.02 0.06 0.04 0.30 0.00 5 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 -0.21 0.14 0.34 6 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 7 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 8 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 9 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 10 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 11 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 12 6 -0.06 0.03 0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 13 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 14 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 19 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 20 6 0.01 -0.06 0.00 0.01 0.33 0.03 -0.02 0.00 0.00 21 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 0.05 0.01 0.04 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3565 2175.7862 2985.5478 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1670 35.9185 5.7042 IR Inten -- 616.7956 199.7916 0.5081 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 1 0.00 0.00 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 8 0.00 -0.01 0.00 -0.01 0.00 0.01 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 -0.15 0.34 0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 18 6 0.03 0.04 -0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 19 1 0.00 -0.02 0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 20 6 -0.03 0.04 0.03 0.06 0.01 -0.04 0.00 0.00 0.00 21 1 0.00 -0.02 -0.03 0.02 0.07 -0.03 0.00 0.00 0.00 22 6 0.27 -0.49 -0.17 -0.24 0.53 0.15 0.00 0.00 0.00 23 6 -0.27 -0.49 0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0645 3078.3954 3079.2841 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2906 6.3378 2.0292 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 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.19 0.56 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.17 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.33 -0.12 -0.17 0.36 0.13 0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.19 -0.54 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4502 3165.4186 3179.5362 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.7400 10.4800 45.9749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 2 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 4 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 5 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 6 1 0.10 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 7 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 8 1 -0.09 0.67 -0.07 -0.10 0.67 -0.07 0.02 -0.16 0.02 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9087 3220.1736 3226.9842 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6018 6.6719 IR Inten -- 73.8900 52.8122 86.2399 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 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 0.02 -0.04 -0.04 -0.02 0.04 0.04 19 1 -0.01 0.02 0.02 -0.28 0.42 0.50 0.27 -0.41 -0.50 20 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 21 1 -0.01 -0.02 0.02 0.27 0.41 -0.50 0.27 0.42 -0.50 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.816342103.269302772.54400 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 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85806 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.8 (Joules/Mol) 116.08837 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.76 160.76 163.42 239.37 270.51 (Kelvin) 319.07 347.30 489.64 564.41 643.89 708.33 790.83 839.08 864.10 975.28 1004.75 1053.65 1112.67 1151.47 1153.59 1265.63 1288.85 1401.35 1411.08 1414.15 1431.79 1523.30 1525.66 1541.46 1574.09 1581.98 1582.21 1676.84 1684.43 1700.67 1728.78 1732.45 1739.38 1784.69 1879.78 1921.74 2001.96 2002.01 2019.83 2026.17 2073.86 2129.50 2222.98 2406.54 2439.30 3020.50 3130.47 4295.53 4327.93 4429.12 4430.40 4552.93 4554.33 4574.64 4589.56 4633.11 4642.90 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.564 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 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 0.991 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 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340596D-68 -68.467761 -157.652846 Total V=0 0.422189D+17 16.625507 38.281644 Vib (Bot) 0.352202D-82 -82.453208 -189.855527 Vib (Bot) 1 0.330915D+01 0.519717 1.196691 Vib (Bot) 2 0.183237D+01 0.263014 0.605612 Vib (Bot) 3 0.180175D+01 0.255693 0.588756 Vib (Bot) 4 0.121272D+01 0.083760 0.192865 Vib (Bot) 5 0.106528D+01 0.027462 0.063233 Vib (Bot) 6 0.891295D+00 -0.049979 -0.115080 Vib (Bot) 7 0.811792D+00 -0.090555 -0.208511 Vib (Bot) 8 0.545508D+00 -0.263199 -0.606039 Vib (Bot) 9 0.456903D+00 -0.340176 -0.783284 Vib (Bot) 10 0.383957D+00 -0.415717 -0.957224 Vib (Bot) 11 0.336109D+00 -0.473520 -1.090321 Vib (Bot) 12 0.285604D+00 -0.544235 -1.253148 Vib (Bot) 13 0.260453D+00 -0.584271 -1.345334 Vib (Bot) 14 0.248478D+00 -0.604712 -1.392402 Vib (V=0) 0.436576D+03 2.640060 6.078962 Vib (V=0) 1 0.384671D+01 0.585090 1.347219 Vib (V=0) 2 0.239937D+01 0.380096 0.875204 Vib (V=0) 3 0.236984D+01 0.374718 0.862821 Vib (V=0) 4 0.181175D+01 0.258098 0.594293 Vib (V=0) 5 0.167678D+01 0.224476 0.516875 Vib (V=0) 6 0.152196D+01 0.182404 0.420000 Vib (V=0) 7 0.145342D+01 0.162391 0.373918 Vib (V=0) 8 0.123999D+01 0.093417 0.215100 Vib (V=0) 9 0.117732D+01 0.070894 0.163239 Vib (V=0) 10 0.113041D+01 0.053238 0.122585 Vib (V=0) 11 0.110247D+01 0.042366 0.097552 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 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 0.103546D+07 6.015131 13.850352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006674 -0.000076354 0.000010829 2 1 0.000005609 -0.000004435 -0.000000851 3 6 0.000010036 0.000068238 0.000008400 4 1 0.000003415 -0.000000189 0.000003703 5 6 -0.000018460 0.000016496 -0.000021504 6 1 0.000002914 -0.000001807 -0.000004196 7 6 0.000017945 -0.000005307 0.000000656 8 1 -0.000008674 0.000002717 -0.000005776 9 6 -0.000008726 0.000006349 0.000004663 10 1 0.000003493 0.000001172 -0.000001321 11 1 0.000001017 -0.000001493 0.000002999 12 6 0.000006463 -0.000008817 0.000003097 13 1 -0.000004382 0.000002804 -0.000002368 14 1 0.000002844 -0.000001592 -0.000002164 15 8 -0.000004205 -0.000003230 0.000000194 16 8 0.000002266 0.000005076 0.000000369 17 8 -0.000001088 -0.000004040 0.000000113 18 6 -0.000003396 0.000008774 -0.000007830 19 1 -0.000005780 0.000001610 0.000011559 20 6 0.000024757 0.000000030 0.000004582 21 1 0.000001147 0.000003509 -0.000006218 22 6 -0.000015781 0.000004120 0.000009654 23 6 -0.000004742 -0.000013631 -0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076354 RMS 0.000014514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070186 RMS 0.000007156 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05170 Eigenvalues --- 0.05804 0.07198 0.07237 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11072 0.11132 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31500 0.31748 0.32144 0.33623 Eigenvalues --- 0.34562 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38936 0.39524 0.40346 Eigenvalues --- 0.40585 0.44245 0.49751 0.53872 0.60800 Eigenvalues --- 0.67292 1.17463 1.18357 Eigenvectors required to have negative eigenvalues: R8 R11 R22 D73 D71 1 0.57045 0.57037 -0.14524 -0.13514 0.13513 R2 R5 R3 D12 D9 1 0.12679 -0.12594 -0.12593 -0.11276 0.11275 Angle between quadratic step and forces= 77.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017237 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00001 0.00000 0.00001 0.00001 2.07989 R2 2.64027 0.00007 0.00000 0.00013 0.00013 2.64040 R3 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63246 0.00002 0.00000 0.00003 0.00003 2.63249 R6 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R11 4.08647 0.00000 0.00000 -0.00015 -0.00015 4.08632 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87797 0.00001 0.00000 0.00002 0.00002 2.87799 R15 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R16 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R17 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R18 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R19 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R22 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R23 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R24 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R25 2.81428 -0.00002 0.00000 -0.00005 -0.00005 2.81424 A1 2.10013 0.00001 0.00000 0.00000 0.00000 2.10013 A2 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A3 2.06331 -0.00001 0.00000 -0.00004 -0.00004 2.06326 A4 2.10017 0.00000 0.00000 -0.00004 -0.00004 2.10013 A5 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A6 2.10711 0.00000 0.00000 0.00005 0.00005 2.10716 A7 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A8 2.09308 0.00000 0.00000 -0.00006 -0.00006 2.09302 A9 1.68857 0.00000 0.00000 0.00004 0.00004 1.68861 A10 2.02902 0.00000 0.00000 0.00005 0.00005 2.02907 A11 1.71120 0.00000 0.00000 -0.00010 -0.00010 1.71110 A12 1.65513 -0.00001 0.00000 0.00007 0.00007 1.65520 A13 2.09383 0.00000 0.00000 0.00009 0.00009 2.09392 A14 2.09300 0.00000 0.00000 0.00002 0.00002 2.09302 A15 1.68851 0.00001 0.00000 0.00010 0.00010 1.68861 A16 2.02917 0.00000 0.00000 -0.00010 -0.00010 2.02907 A17 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A18 1.65528 -0.00001 0.00000 -0.00008 -0.00008 1.65520 A19 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A20 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A21 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A22 1.85765 0.00000 0.00000 0.00005 0.00005 1.85771 A23 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A24 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A25 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A26 1.87538 0.00000 0.00000 0.00008 0.00008 1.87546 A27 1.92136 -0.00001 0.00000 -0.00005 -0.00005 1.92130 A28 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A29 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A30 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A31 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A32 1.54688 -0.00001 0.00000 -0.00016 -0.00016 1.54671 A33 1.87759 0.00001 0.00000 -0.00001 -0.00001 1.87757 A34 1.74567 0.00000 0.00000 0.00005 0.00005 1.74572 A35 2.20167 0.00000 0.00000 0.00004 0.00004 2.20170 A36 2.10321 0.00001 0.00000 0.00008 0.00008 2.10329 A37 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A38 1.87755 0.00001 0.00000 0.00003 0.00003 1.87757 A39 1.54655 0.00000 0.00000 0.00016 0.00016 1.54671 A40 1.74588 -0.00001 0.00000 -0.00016 -0.00016 1.74572 A41 2.20178 -0.00001 0.00000 -0.00008 -0.00008 2.20170 A42 1.86743 0.00001 0.00000 0.00005 0.00005 1.86748 A43 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A44 2.02837 0.00000 0.00000 0.00002 0.00002 2.02839 A45 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A48 1.90271 0.00000 0.00000 0.00002 0.00002 1.90272 A49 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.97279 0.00000 0.00000 -0.00006 -0.00006 2.97273 D3 -2.97280 0.00000 0.00000 0.00007 0.00007 -2.97273 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.01856 0.00000 0.00000 0.00011 0.00011 -0.01845 D6 2.72329 0.00000 0.00000 0.00009 0.00009 2.72339 D7 -1.82222 0.00000 0.00000 0.00006 0.00006 -1.82216 D8 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95357 D9 -0.58774 0.00000 0.00000 -0.00004 -0.00004 -0.58778 D10 1.14993 -0.00001 0.00000 -0.00007 -0.00007 1.14986 D11 -2.95369 0.00000 0.00000 0.00011 0.00011 -2.95357 D12 0.58766 0.00000 0.00000 0.00012 0.00012 0.58778 D13 -1.14988 0.00001 0.00000 0.00002 0.00002 -1.14986 D14 0.01835 0.00000 0.00000 0.00010 0.00010 0.01845 D15 -2.72349 0.00000 0.00000 0.00011 0.00011 -2.72339 D16 1.82215 0.00000 0.00000 0.00001 0.00001 1.82216 D17 -2.72182 0.00000 0.00000 -0.00033 -0.00033 -2.72214 D18 1.54522 0.00000 0.00000 -0.00037 -0.00037 1.54484 D19 -0.56186 0.00000 0.00000 -0.00034 -0.00034 -0.56220 D20 0.80517 0.00000 0.00000 -0.00031 -0.00031 0.80486 D21 -1.21098 0.00000 0.00000 -0.00036 -0.00036 -1.21134 D22 2.96513 0.00000 0.00000 -0.00033 -0.00033 2.96480 D23 -0.96524 0.00000 0.00000 -0.00024 -0.00024 -0.96548 D24 -2.98139 0.00000 0.00000 -0.00029 -0.00029 -2.98168 D25 1.19472 0.00000 0.00000 -0.00026 -0.00026 1.19446 D26 -3.05059 0.00000 0.00000 -0.00005 -0.00005 -3.05064 D27 1.00405 0.00000 0.00000 -0.00003 -0.00003 1.00402 D28 -0.94299 0.00001 0.00000 0.00000 0.00000 -0.94299 D29 -0.92733 0.00000 0.00000 -0.00006 -0.00006 -0.92739 D30 3.12732 0.00000 0.00000 -0.00004 -0.00004 3.12728 D31 1.18028 0.00000 0.00000 0.00000 0.00000 1.18027 D32 1.12180 0.00000 0.00000 -0.00002 -0.00002 1.12178 D33 -1.10674 0.00000 0.00000 0.00001 0.00001 -1.10674 D34 -3.05378 0.00001 0.00000 0.00004 0.00004 -3.05374 D35 0.56238 0.00000 0.00000 -0.00018 -0.00018 0.56220 D36 -1.54463 0.00000 0.00000 -0.00022 -0.00022 -1.54484 D37 2.72236 0.00000 0.00000 -0.00022 -0.00022 2.72214 D38 -2.96464 0.00001 0.00000 -0.00015 -0.00015 -2.96480 D39 1.21153 0.00000 0.00000 -0.00019 -0.00019 1.21134 D40 -0.80467 0.00000 0.00000 -0.00019 -0.00019 -0.80486 D41 -1.19421 0.00000 0.00000 -0.00025 -0.00025 -1.19446 D42 2.98196 0.00000 0.00000 -0.00028 -0.00028 2.98168 D43 0.96576 0.00000 0.00000 -0.00028 -0.00028 0.96548 D44 -1.00400 -0.00001 0.00000 -0.00002 -0.00002 -1.00402 D45 3.05065 0.00000 0.00000 -0.00001 -0.00001 3.05064 D46 0.94301 0.00000 0.00000 -0.00002 -0.00002 0.94299 D47 -3.12715 -0.00001 0.00000 -0.00012 -0.00012 -3.12728 D48 0.92750 0.00000 0.00000 -0.00011 -0.00011 0.92739 D49 -1.18014 0.00000 0.00000 -0.00013 -0.00013 -1.18027 D50 1.10673 0.00000 0.00000 0.00000 0.00000 1.10674 D51 -1.12180 0.00000 0.00000 0.00002 0.00002 -1.12178 D52 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D53 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D54 2.09058 0.00001 0.00000 0.00046 0.00046 2.09103 D55 -2.16167 0.00000 0.00000 0.00042 0.00042 -2.16125 D56 2.16092 0.00000 0.00000 0.00033 0.00033 2.16125 D57 -2.03133 0.00000 0.00000 0.00042 0.00042 -2.03091 D58 -0.00038 0.00000 0.00000 0.00039 0.00039 0.00000 D59 -2.09142 0.00000 0.00000 0.00039 0.00039 -2.09103 D60 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D61 2.03045 0.00000 0.00000 0.00045 0.00045 2.03091 D62 3.12430 0.00000 0.00000 0.00005 0.00005 3.12435 D63 -0.00925 0.00000 0.00000 0.00004 0.00004 -0.00921 D64 -3.12441 0.00000 0.00000 0.00006 0.00006 -3.12435 D65 0.00913 0.00000 0.00000 0.00008 0.00008 0.00921 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 1.77206 0.00000 0.00000 0.00022 0.00022 1.77228 D68 -1.86282 0.00000 0.00000 0.00017 0.00017 -1.86265 D69 -1.77251 0.00000 0.00000 0.00023 0.00023 -1.77228 D70 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D71 2.64787 0.00001 0.00000 0.00038 0.00038 2.64825 D72 1.86261 0.00000 0.00000 0.00005 0.00005 1.86266 D73 -2.64850 0.00000 0.00000 0.00025 0.00025 -2.64825 D74 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00000 D75 1.94940 0.00000 0.00000 -0.00019 -0.00019 1.94921 D76 -1.20237 0.00000 0.00000 -0.00017 -0.00017 -1.20254 D77 -2.68702 0.00000 0.00000 -0.00033 -0.00033 -2.68735 D78 0.44440 0.00000 0.00000 -0.00031 -0.00031 0.44409 D79 -0.00549 0.00000 0.00000 -0.00018 -0.00018 -0.00566 D80 3.12593 0.00000 0.00000 -0.00016 -0.00016 3.12578 D81 -1.94908 -0.00001 0.00000 -0.00014 -0.00014 -1.94921 D82 1.20268 0.00000 0.00000 -0.00015 -0.00015 1.20254 D83 0.00581 0.00000 0.00000 -0.00015 -0.00015 0.00566 D84 -3.12561 0.00000 0.00000 -0.00016 -0.00016 -3.12578 D85 2.68758 0.00000 0.00000 -0.00023 -0.00023 2.68735 D86 -0.44384 0.00000 0.00000 -0.00024 -0.00024 -0.44409 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.116177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,5) 1.393 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,18) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,20) 2.1625 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,22) 1.409 -DE/DX = 0.0 ! ! R18 R(15,23) 1.409 -DE/DX = 0.0 ! ! R19 R(16,23) 1.2206 -DE/DX = 0.0 ! ! R20 R(17,22) 1.2206 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R23 R(18,23) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0929 -DE/DX = 0.0 ! ! R25 R(20,22) 1.4893 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3284 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7302 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.2187 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3308 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2169 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7285 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.9724 -DE/DX = 0.0 ! ! A8 A(3,5,9) 119.9248 -DE/DX = 0.0 ! ! A9 A(3,5,18) 96.7478 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2546 -DE/DX = 0.0 ! ! A11 A(6,5,18) 98.0445 -DE/DX = 0.0 ! ! A12 A(9,5,18) 94.8318 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.9679 -DE/DX = 0.0 ! ! A14 A(1,7,12) 119.9202 -DE/DX = 0.0 ! ! A15 A(1,7,20) 96.7447 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2632 -DE/DX = 0.0 ! ! A17 A(8,7,20) 98.0403 -DE/DX = 0.0 ! ! A18 A(12,7,20) 94.8407 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.0837 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.4568 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.561 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4356 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9442 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0786 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5587 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.4514 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.0856 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.0798 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4396 -DE/DX = 0.0 ! ! A31 A(22,15,23) 107.9644 -DE/DX = 0.0 ! ! A32 A(5,18,19) 88.6295 -DE/DX = 0.0 ! ! A33 A(5,18,20) 107.5778 -DE/DX = 0.0 ! ! A34 A(5,18,23) 100.0196 -DE/DX = 0.0 ! ! A35 A(19,18,20) 126.1462 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.5048 -DE/DX = 0.0 ! ! A37 A(20,18,23) 107.001 -DE/DX = 0.0 ! ! A38 A(7,20,18) 107.5754 -DE/DX = 0.0 ! ! A39 A(7,20,21) 88.6107 -DE/DX = 0.0 ! ! A40 A(7,20,22) 100.0314 -DE/DX = 0.0 ! ! A41 A(18,20,21) 126.1528 -DE/DX = 0.0 ! ! A42 A(18,20,22) 106.9958 -DE/DX = 0.0 ! ! A43 A(21,20,22) 120.5096 -DE/DX = 0.0 ! ! A44 A(15,22,17) 116.2173 -DE/DX = 0.0 ! ! A45 A(15,22,20) 109.019 -DE/DX = 0.0 ! ! A46 A(17,22,20) 134.7614 -DE/DX = 0.0 ! ! A47 A(15,23,16) 116.2187 -DE/DX = 0.0 ! ! A48 A(15,23,18) 109.017 -DE/DX = 0.0 ! ! A49 A(16,23,18) 134.7621 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3283 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3292 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.0632 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) 156.033 -DE/DX = 0.0 ! ! D7 D(2,1,7,20) -104.4057 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 169.2287 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) -33.675 -DE/DX = 0.0 ! ! D10 D(3,1,7,20) 65.8862 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.2339 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 33.6703 -DE/DX = 0.0 ! ! D13 D(1,3,5,18) -65.8833 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.0512 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -156.0447 -DE/DX = 0.0 ! ! D16 D(4,3,5,18) 104.4017 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) -155.9485 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) 88.5344 -DE/DX = 0.0 ! ! D19 D(3,5,9,12) -32.1922 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 46.1329 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.3842 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.8893 -DE/DX = 0.0 ! ! D23 D(18,5,9,10) -55.3041 -DE/DX = 0.0 ! ! D24 D(18,5,9,11) -170.8212 -DE/DX = 0.0 ! ! D25 D(18,5,9,12) 68.4522 -DE/DX = 0.0 ! ! D26 D(3,5,18,19) -174.7859 -DE/DX = 0.0 ! ! D27 D(3,5,18,20) 57.5279 -DE/DX = 0.0 ! ! D28 D(3,5,18,23) -54.0293 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -53.1319 -DE/DX = 0.0 ! ! D30 D(6,5,18,20) 179.182 -DE/DX = 0.0 ! ! D31 D(6,5,18,23) 67.6248 -DE/DX = 0.0 ! ! D32 D(9,5,18,19) 64.2744 -DE/DX = 0.0 ! ! D33 D(9,5,18,20) -63.4117 -DE/DX = 0.0 ! ! D34 D(9,5,18,23) -174.969 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 32.2222 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) -88.5007 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) 155.9796 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8616 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.4155 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -46.1043 -DE/DX = 0.0 ! ! D41 D(20,7,12,9) -68.4231 -DE/DX = 0.0 ! ! D42 D(20,7,12,13) 170.854 -DE/DX = 0.0 ! ! D43 D(20,7,12,14) 55.3343 -DE/DX = 0.0 ! ! D44 D(1,7,20,18) -57.5251 -DE/DX = 0.0 ! ! D45 D(1,7,20,21) 174.7893 -DE/DX = 0.0 ! ! D46 D(1,7,20,22) 54.0305 -DE/DX = 0.0 ! ! D47 D(8,7,20,18) -179.1728 -DE/DX = 0.0 ! ! D48 D(8,7,20,21) 53.1417 -DE/DX = 0.0 ! ! D49 D(8,7,20,22) -67.6172 -DE/DX = 0.0 ! ! D50 D(12,7,20,18) 63.4111 -DE/DX = 0.0 ! ! D51 D(12,7,20,21) -64.2745 -DE/DX = 0.0 ! ! D52 D(12,7,20,22) 174.9667 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0206 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.7812 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -123.8543 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 123.8117 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.3865 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0221 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.8298 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.028 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.3364 -DE/DX = 0.0 ! ! D62 D(23,15,22,17) 179.009 -DE/DX = 0.0 ! ! D63 D(23,15,22,20) -0.53 -DE/DX = 0.0 ! ! D64 D(22,15,23,16) -179.0156 -DE/DX = 0.0 ! ! D65 D(22,15,23,18) 0.523 -DE/DX = 0.0 ! ! D66 D(5,18,20,7) -0.0011 -DE/DX = 0.0 ! ! D67 D(5,18,20,21) 101.5315 -DE/DX = 0.0 ! ! D68 D(5,18,20,22) -106.7318 -DE/DX = 0.0 ! ! D69 D(19,18,20,7) -101.5574 -DE/DX = 0.0 ! ! D70 D(19,18,20,21) -0.0248 -DE/DX = 0.0 ! ! D71 D(19,18,20,22) 151.7119 -DE/DX = 0.0 ! ! D72 D(23,18,20,7) 106.7196 -DE/DX = 0.0 ! ! D73 D(23,18,20,21) -151.7479 -DE/DX = 0.0 ! ! D74 D(23,18,20,22) -0.0112 -DE/DX = 0.0 ! ! D75 D(5,18,23,15) 111.6922 -DE/DX = 0.0 ! ! D76 D(5,18,23,16) -68.8908 -DE/DX = 0.0 ! ! D77 D(19,18,23,15) -153.9547 -DE/DX = 0.0 ! ! D78 D(19,18,23,16) 25.4623 -DE/DX = 0.0 ! ! D79 D(20,18,23,15) -0.3143 -DE/DX = 0.0 ! ! D80 D(20,18,23,16) 179.1027 -DE/DX = 0.0 ! ! D81 D(7,20,22,15) -111.6738 -DE/DX = 0.0 ! ! D82 D(7,20,22,17) 68.9087 -DE/DX = 0.0 ! ! D83 D(18,20,22,15) 0.3332 -DE/DX = 0.0 ! ! D84 D(18,20,22,17) -179.0843 -DE/DX = 0.0 ! ! D85 D(21,20,22,15) 153.9872 -DE/DX = 0.0 ! ! D86 D(21,20,22,17) -25.4303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RAM1|ZDO|C10H10O3|NK2413|21-Jan-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-0.1972197771,0.6277180659,-0.0579334539|H,0 .5565383392,0.017680627,0.4627248454|C,-0.104575287,2.0217925349,-0.05 00538548|H,0.722901785,2.5208681951,0.4768171692|C,-0.9544088634,2.743 0977743,-0.885550951|H,-0.7909560438,3.8225525871,-1.0381200172|C,-1.1 344586666,0.034613367,-0.9007919544|H,-1.1150303837,-1.0551884715,-1.0 656174601|C,-2.3296349401,2.2389526935,-1.1617351713|H,-2.7035020285,2 .6528501819,-2.1357809915|H,-3.0068183551,2.6485374714,-0.3606087814|C ,-2.4307150734,0.7193769048,-1.170018464|H,-3.1563673122,0.3943692956, -0.3725562023|H,-2.8557755414,0.3692492234,-2.1480625918|O,2.050866274 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:39:26 2016.