Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. 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 19-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) am1 geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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 0.60056 2.60969 0.65883 C 0.59303 2.56909 -0.76057 C 0.01338 1.5273 -1.48251 C 0.05975 1.56821 1.4296 H 1.1746 3.56419 0.82837 H 1.16496 3.51217 -0.99045 C 0.05532 -1.56179 1.16712 C 0.75688 -0.36782 0.65127 C 0.74773 -0.38924 -0.69029 C 0.04319 -1.62728 -1.12262 O -0.23204 -2.32368 0.04459 O 0.06059 -2.12493 -2.19189 O 0.08419 -1.99753 2.26284 C -1.28706 0.99767 -0.87487 C -1.28728 1.04307 0.87825 H -1.77106 0.13957 -1.29236 H -1.79903 1.88606 -1.18075 H -1.79624 1.94764 1.13827 H -1.76657 0.21037 1.3492 H 0.12158 1.33125 -2.52882 H 1.78548 -0.57392 -0.77939 H 1.79557 -0.54742 0.73978 H 0.17908 1.43225 2.4842 The following ModRedundant input section has been read: B 3 9 F B 4 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.404 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1267 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3937 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1267 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,14) 1.53 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(4,15) 1.5473 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4778 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3868 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.1795 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3418 calculate D2E/DX2 analytically ! ! R16 R(8,22) 1.0578 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4886 calculate D2E/DX2 analytically ! ! R18 R(9,21) 1.0578 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3868 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.1795 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.7537 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.07 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.07 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.7023 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 100.2146 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 137.9097 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7747 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 100.2146 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 136.9803 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 109.0153 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 113.9864 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 126.9714 calculate D2E/DX2 analytically ! ! A10 A(9,3,14) 80.7432 calculate D2E/DX2 analytically ! ! A11 A(9,3,20) 99.1352 calculate D2E/DX2 analytically ! ! A12 A(14,3,20) 114.2602 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 109.6642 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 113.045 calculate D2E/DX2 analytically ! ! A15 A(1,4,23) 126.3262 calculate D2E/DX2 analytically ! ! A16 A(8,4,15) 81.4386 calculate D2E/DX2 analytically ! ! A17 A(8,4,23) 101.6269 calculate D2E/DX2 analytically ! ! A18 A(15,4,23) 113.9007 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 105.0528 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 127.67 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 123.6454 calculate D2E/DX2 analytically ! ! A22 A(4,8,7) 115.9177 calculate D2E/DX2 analytically ! ! A23 A(4,8,9) 111.4459 calculate D2E/DX2 analytically ! ! A24 A(4,8,22) 115.5282 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 109.4436 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 107.4438 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 95.0278 calculate D2E/DX2 analytically ! ! A28 A(3,9,8) 110.3902 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 117.5129 calculate D2E/DX2 analytically ! ! A30 A(3,9,21) 116.6939 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 107.8713 calculate D2E/DX2 analytically ! ! A32 A(8,9,21) 94.6064 calculate D2E/DX2 analytically ! ! A33 A(10,9,21) 107.1366 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 105.494 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 127.3855 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 123.6454 calculate D2E/DX2 analytically ! ! A37 A(7,11,10) 111.363 calculate D2E/DX2 analytically ! ! A38 A(3,14,15) 112.8404 calculate D2E/DX2 analytically ! ! A39 A(3,14,16) 120.4718 calculate D2E/DX2 analytically ! ! A40 A(3,14,17) 90.3291 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 114.2522 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 105.3211 calculate D2E/DX2 analytically ! ! A43 A(16,14,17) 109.7476 calculate D2E/DX2 analytically ! ! A44 A(4,15,14) 111.4005 calculate D2E/DX2 analytically ! ! A45 A(4,15,18) 92.3264 calculate D2E/DX2 analytically ! ! A46 A(4,15,19) 119.8168 calculate D2E/DX2 analytically ! ! A47 A(14,15,18) 105.3593 calculate D2E/DX2 analytically ! ! A48 A(14,15,19) 114.8284 calculate D2E/DX2 analytically ! ! A49 A(18,15,19) 109.7476 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 2.2913 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -176.0145 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 178.3058 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 46.2569 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -42.6095 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,23) 168.154 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -127.886 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,15) 143.2476 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -5.9889 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -49.7905 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 38.3249 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -167.7997 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,9) 127.7653 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,14) -144.1193 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 9.756 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,8) 43.1821 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,10) 167.4278 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,21) -63.2451 calculate D2E/DX2 analytically ! ! D20 D(14,3,9,8) -69.12 calculate D2E/DX2 analytically ! ! D21 D(14,3,9,10) 55.1257 calculate D2E/DX2 analytically ! ! D22 D(14,3,9,21) -175.5471 calculate D2E/DX2 analytically ! ! D23 D(20,3,9,8) 177.5864 calculate D2E/DX2 analytically ! ! D24 D(20,3,9,10) -58.1679 calculate D2E/DX2 analytically ! ! D25 D(20,3,9,21) 71.1593 calculate D2E/DX2 analytically ! ! D26 D(2,3,14,15) -34.3807 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,16) -174.2832 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,17) 72.4253 calculate D2E/DX2 analytically ! ! D29 D(9,3,14,15) 72.4057 calculate D2E/DX2 analytically ! ! D30 D(9,3,14,16) -67.4967 calculate D2E/DX2 analytically ! ! D31 D(9,3,14,17) 179.2118 calculate D2E/DX2 analytically ! ! D32 D(20,3,14,15) 168.3169 calculate D2E/DX2 analytically ! ! D33 D(20,3,14,16) 28.4145 calculate D2E/DX2 analytically ! ! D34 D(20,3,14,17) -84.877 calculate D2E/DX2 analytically ! ! D35 D(1,4,8,7) -167.4519 calculate D2E/DX2 analytically ! ! D36 D(1,4,8,9) -41.3992 calculate D2E/DX2 analytically ! ! D37 D(1,4,8,22) 65.5754 calculate D2E/DX2 analytically ! ! D38 D(15,4,8,7) -55.9468 calculate D2E/DX2 analytically ! ! D39 D(15,4,8,9) 70.1059 calculate D2E/DX2 analytically ! ! D40 D(15,4,8,22) 177.0805 calculate D2E/DX2 analytically ! ! D41 D(23,4,8,7) 56.8414 calculate D2E/DX2 analytically ! ! D42 D(23,4,8,9) -177.1059 calculate D2E/DX2 analytically ! ! D43 D(23,4,8,22) -70.1313 calculate D2E/DX2 analytically ! ! D44 D(1,4,15,14) 38.2871 calculate D2E/DX2 analytically ! ! D45 D(1,4,15,18) -69.2091 calculate D2E/DX2 analytically ! ! D46 D(1,4,15,19) 176.3954 calculate D2E/DX2 analytically ! ! D47 D(8,4,15,14) -69.5173 calculate D2E/DX2 analytically ! ! D48 D(8,4,15,18) -177.0135 calculate D2E/DX2 analytically ! ! D49 D(8,4,15,19) 68.591 calculate D2E/DX2 analytically ! ! D50 D(23,4,15,14) -168.5042 calculate D2E/DX2 analytically ! ! D51 D(23,4,15,18) 83.9996 calculate D2E/DX2 analytically ! ! D52 D(23,4,15,19) -30.3959 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,4) 132.8488 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,9) 5.7894 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,22) -96.2359 calculate D2E/DX2 analytically ! ! D56 D(13,7,8,4) -68.3285 calculate D2E/DX2 analytically ! ! D57 D(13,7,8,9) 164.6121 calculate D2E/DX2 analytically ! ! D58 D(13,7,8,22) 62.5868 calculate D2E/DX2 analytically ! ! D59 D(8,7,11,10) -8.9586 calculate D2E/DX2 analytically ! ! D60 D(13,7,11,10) -168.869 calculate D2E/DX2 analytically ! ! D61 D(4,8,9,3) -0.6387 calculate D2E/DX2 analytically ! ! D62 D(4,8,9,10) -130.2566 calculate D2E/DX2 analytically ! ! D63 D(4,8,9,21) 120.0753 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,3) 128.9048 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) -0.713 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,21) -110.3811 calculate D2E/DX2 analytically ! ! D67 D(22,8,9,3) -120.5965 calculate D2E/DX2 analytically ! ! D68 D(22,8,9,10) 109.7857 calculate D2E/DX2 analytically ! ! D69 D(22,8,9,21) 0.1176 calculate D2E/DX2 analytically ! ! D70 D(3,9,10,11) -130.1347 calculate D2E/DX2 analytically ! ! D71 D(3,9,10,12) 70.5678 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) -4.635 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,12) -163.9325 calculate D2E/DX2 analytically ! ! D74 D(21,9,10,11) 96.1848 calculate D2E/DX2 analytically ! ! D75 D(21,9,10,12) -63.1126 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,7) 8.5885 calculate D2E/DX2 analytically ! ! D77 D(12,10,11,7) 168.869 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,4) -1.9838 calculate D2E/DX2 analytically ! ! D79 D(3,14,15,18) 96.809 calculate D2E/DX2 analytically ! ! D80 D(3,14,15,19) -142.3162 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,4) 140.5089 calculate D2E/DX2 analytically ! ! D82 D(16,14,15,18) -120.6983 calculate D2E/DX2 analytically ! ! D83 D(16,14,15,19) 0.1765 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,4) -98.9829 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,18) -0.19 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,19) 120.6847 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600555 2.609687 0.658828 2 6 0 0.593034 2.569094 -0.760572 3 6 0 0.013384 1.527296 -1.482513 4 6 0 0.059753 1.568210 1.429604 5 1 0 1.174597 3.564189 0.828368 6 1 0 1.164959 3.512173 -0.990454 7 6 0 0.055325 -1.561791 1.167119 8 6 0 0.756876 -0.367822 0.651274 9 6 0 0.747730 -0.389244 -0.690294 10 6 0 0.043192 -1.627275 -1.122619 11 8 0 -0.232043 -2.323683 0.044593 12 8 0 0.060589 -2.124932 -2.191893 13 8 0 0.084195 -1.997531 2.262842 14 6 0 -1.287064 0.997674 -0.874866 15 6 0 -1.287279 1.043073 0.878250 16 1 0 -1.771059 0.139566 -1.292358 17 1 0 -1.799028 1.886058 -1.180753 18 1 0 -1.796244 1.947641 1.138270 19 1 0 -1.766566 0.210374 1.349201 20 1 0 0.121575 1.331252 -2.528822 21 1 0 1.785484 -0.573921 -0.779386 22 1 0 1.795571 -0.547420 0.739781 23 1 0 0.179076 1.432250 2.484202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420000 0.000000 3 C 2.470158 1.393749 0.000000 4 C 1.404008 2.466380 2.912774 0.000000 5 H 1.126650 1.962947 3.292039 2.363957 0.000000 6 H 1.962947 1.126650 2.346909 3.295019 1.819590 7 C 4.237554 4.590134 4.069984 3.140992 5.257680 8 C 2.981619 3.262764 2.949119 2.200000 3.958101 9 C 3.291713 2.963213 2.200000 2.966296 4.256546 10 C 4.629909 4.247696 3.175175 4.089651 5.660188 11 O 5.040699 5.026759 4.149979 4.141284 6.104095 12 O 5.552908 4.936198 3.720782 5.172480 6.536749 13 O 4.905706 5.500365 5.143647 3.661884 5.846317 14 C 2.917860 2.452996 1.530000 2.729471 3.943067 15 C 2.462995 2.924047 2.738503 1.547338 3.524109 16 H 3.941215 3.431376 2.268522 3.577985 4.990231 17 H 3.108970 2.522905 1.872059 3.220258 3.961709 18 H 2.532354 3.114555 3.212468 1.916655 3.396345 19 H 3.440434 3.947457 3.594595 2.277197 4.491078 20 H 3.467698 2.209351 1.070000 3.965994 4.167203 21 H 3.688885 3.361671 2.837224 3.527962 4.481296 22 H 3.376676 3.661941 3.524093 2.822200 4.159181 23 H 2.212690 3.462995 3.971312 1.070000 2.877153 6 7 8 9 10 6 H 0.000000 7 C 5.624190 0.000000 8 C 4.232749 1.477779 0.000000 9 C 3.935127 2.303101 1.341771 0.000000 10 C 5.262106 2.290706 2.289600 1.488624 0.000000 11 O 6.089347 1.386767 2.274074 2.289556 1.386767 12 O 5.868564 3.405895 3.414067 2.395741 1.179539 13 O 6.489131 1.179539 2.388640 3.427518 3.405895 14 C 3.514040 3.538725 2.893333 2.469411 2.953188 15 C 3.949933 2.944715 2.494135 2.941619 3.592268 16 H 4.481721 3.504186 3.228871 2.643183 2.538119 17 H 3.386101 4.564952 3.868972 3.450148 3.967450 18 H 3.968368 3.968029 3.480942 3.908514 4.612502 19 H 4.996969 2.548139 2.681264 3.292532 3.572405 20 H 2.865596 4.694046 3.661076 2.594679 3.276650 21 H 4.138328 2.785358 1.774063 1.057817 2.064691 22 H 4.457766 2.059132 1.057817 1.779918 2.775870 23 H 4.167886 3.273272 2.633199 3.703868 4.731630 11 12 13 14 15 11 O 0.000000 12 O 2.264290 0.000000 13 O 2.264290 4.456619 0.000000 14 C 3.604148 3.647108 4.549375 0.000000 15 C 3.625403 4.612893 3.611552 1.753703 0.000000 16 H 3.197437 3.048287 4.544073 1.070000 2.400397 17 H 4.656053 4.535264 5.521516 1.070000 2.282981 18 H 4.678361 5.578859 4.512770 2.283510 1.070000 19 H 3.237005 4.618604 3.022400 2.407538 1.070000 20 H 4.483978 3.473104 5.834573 2.197978 3.698115 21 H 2.794821 2.715893 3.765130 3.452474 3.847635 22 H 2.783813 3.754121 2.711337 3.807498 3.471715 23 H 4.497526 5.876517 3.438227 3.690767 2.209240 16 17 18 19 20 16 H 0.000000 17 H 1.750277 0.000000 18 H 3.029475 2.319843 0.000000 19 H 2.642511 3.034739 1.750277 0.000000 20 H 2.555587 2.411185 4.183961 4.456513 0.000000 21 H 3.663496 4.365927 4.781679 4.214625 3.075517 22 H 4.162018 4.746726 4.391499 3.692488 4.124978 23 H 4.442574 4.189360 2.445210 2.562564 5.014371 21 22 23 21 H 0.000000 22 H 1.519432 0.000000 23 H 4.154068 3.094375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610190 0.681108 -0.594872 2 6 0 -2.579903 -0.738563 -0.590626 3 6 0 -1.542848 -1.469376 -0.013595 4 6 0 -1.562646 1.443061 -0.053284 5 1 0 -3.563960 0.858889 -1.167635 6 1 0 -3.525151 -0.960279 -1.162194 7 6 0 1.565369 1.157839 -0.052372 8 6 0 0.367041 0.652286 -0.753985 9 6 0 0.378724 -0.689420 -0.747918 10 6 0 1.614226 -1.132336 -0.045523 11 8 0 2.319347 0.029155 0.231725 12 8 0 2.104085 -2.205154 -0.065823 13 8 0 2.009031 2.250432 -0.079149 14 6 0 -1.007635 -0.868568 1.287741 15 6 0 -1.040295 0.884826 1.291997 16 1 0 -0.152140 -1.293387 1.769983 17 1 0 -1.897748 -1.169165 1.799834 18 1 0 -1.942484 1.150245 1.802397 19 1 0 -0.203758 1.348620 1.771581 20 1 0 -1.354510 -2.516830 -0.124355 21 1 0 0.561799 -0.777477 -1.786045 22 1 0 0.546327 0.741862 -1.792642 23 1 0 -1.419137 2.496914 -0.170328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2979115 0.7756021 0.5803870 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 464.3142070382 Hartrees. Integral buffers will 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) = 0.197025221365 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0042 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=1.33D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.83D-03 Max=4.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.21D-04 Max=1.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=3.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.45D-05 Max=9.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.05D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.67D-06 Max=3.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.58D-07 Max=1.04D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=1.63D-07 Max=2.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 22 RMS=3.72D-08 Max=4.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.17D-09 Max=5.50D-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 -- -1.59365 -1.48712 -1.43407 -1.40768 -1.27668 Alpha occ. eigenvalues -- -1.18607 -1.14476 -0.97233 -0.88734 -0.87562 Alpha occ. eigenvalues -- -0.82817 -0.81916 -0.68800 -0.66423 -0.66026 Alpha occ. eigenvalues -- -0.65619 -0.63455 -0.59999 -0.58388 -0.57366 Alpha occ. eigenvalues -- -0.56163 -0.53998 -0.53023 -0.51672 -0.48685 Alpha occ. eigenvalues -- -0.48437 -0.46607 -0.46290 -0.45702 -0.42834 Alpha occ. eigenvalues -- -0.42149 -0.41644 -0.35930 -0.33705 Alpha virt. eigenvalues -- -0.04518 -0.00960 0.02121 0.03908 0.05691 Alpha virt. eigenvalues -- 0.07515 0.09098 0.10349 0.11002 0.11447 Alpha virt. eigenvalues -- 0.12092 0.13371 0.13728 0.14066 0.14411 Alpha virt. eigenvalues -- 0.14676 0.14852 0.15265 0.16481 0.16745 Alpha virt. eigenvalues -- 0.16804 0.17444 0.17743 0.18657 0.19565 Alpha virt. eigenvalues -- 0.20648 0.22336 0.22994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173264 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.025143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.035537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852466 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854243 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.647757 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245759 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.248715 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.650626 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.282946 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.238182 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.238301 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.137722 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.134217 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884786 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.931405 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.930068 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.885045 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853759 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865297 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865384 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855761 Mulliken charges: 1 1 C -0.163616 2 C -0.173264 3 C -0.025143 4 C -0.035537 5 H 0.147534 6 H 0.145757 7 C 0.352243 8 C -0.245759 9 C -0.248715 10 C 0.349374 11 O -0.282946 12 O -0.238182 13 O -0.238301 14 C -0.137722 15 C -0.134217 16 H 0.115214 17 H 0.068595 18 H 0.069932 19 H 0.114955 20 H 0.146241 21 H 0.134703 22 H 0.134616 23 H 0.144239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016082 2 C -0.027507 3 C 0.121098 4 C 0.108702 7 C 0.352243 8 C -0.111144 9 C -0.114012 10 C 0.349374 11 O -0.282946 12 O -0.238182 13 O -0.238301 14 C 0.046087 15 C 0.050671 APT charges: 1 1 C -0.163616 2 C -0.173264 3 C -0.025143 4 C -0.035537 5 H 0.147534 6 H 0.145757 7 C 0.352243 8 C -0.245759 9 C -0.248715 10 C 0.349374 11 O -0.282946 12 O -0.238182 13 O -0.238301 14 C -0.137722 15 C -0.134217 16 H 0.115214 17 H 0.068595 18 H 0.069932 19 H 0.114955 20 H 0.146241 21 H 0.134703 22 H 0.134616 23 H 0.144239 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016082 2 C -0.027507 3 C 0.121098 4 C 0.108702 7 C 0.352243 8 C -0.111144 9 C -0.114012 10 C 0.349374 11 O -0.282946 12 O -0.238182 13 O -0.238301 14 C 0.046087 15 C 0.050671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1037 Y= -0.0538 Z= -0.5922 Tot= 5.1383 N-N= 4.643142070382D+02 E-N=-8.302584854739D+02 KE=-4.709227473261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.588 -1.226 120.037 5.709 -0.225 40.707 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 0.006807233 -0.009705799 -0.033882713 2 6 0.007772604 0.004884627 0.035956768 3 6 -0.007181328 -0.043000009 0.047923592 4 6 -0.019755400 -0.034589429 -0.051682414 5 1 -0.005839217 -0.019494828 0.038406872 6 1 -0.006127899 -0.020874877 -0.036686846 7 6 0.014650446 0.047468098 -0.051878277 8 6 -0.017864387 0.044262409 0.102613823 9 6 -0.023343270 0.028500033 -0.099781645 10 6 0.016312804 0.055513275 0.047885608 11 8 -0.041662895 -0.056135789 0.000872997 12 8 -0.019725138 -0.054565132 -0.079901964 13 8 -0.019517017 -0.050195174 0.084014317 14 6 0.033872618 0.038737312 0.072367491 15 6 0.047500639 0.034679102 -0.073203238 16 1 -0.000028477 -0.025639937 -0.002262316 17 1 -0.046246990 0.026238028 0.001415190 18 1 -0.041661224 0.025501403 -0.001629684 19 1 0.000001305 -0.025392904 0.002948017 20 1 0.008184380 -0.000190416 -0.018133283 21 1 0.051795287 0.016235191 -0.071642053 22 1 0.052794060 0.018840197 0.069412642 23 1 0.009261865 -0.001075381 0.016867117 ------------------------------------------------------------------- Cartesian Forces: Max 0.102613823 RMS 0.040716615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.135789581 RMS 0.024596747 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00158 0.00540 0.00690 0.00717 0.00839 Eigenvalues --- 0.00910 0.01034 0.01421 0.01561 0.01763 Eigenvalues --- 0.01946 0.02119 0.02164 0.02757 0.03002 Eigenvalues --- 0.03166 0.03653 0.03965 0.04167 0.04742 Eigenvalues --- 0.05175 0.05278 0.05483 0.05685 0.05852 Eigenvalues --- 0.06403 0.07327 0.08098 0.08819 0.09747 Eigenvalues --- 0.10220 0.11233 0.12324 0.12395 0.13786 Eigenvalues --- 0.15355 0.16500 0.17386 0.29136 0.29855 Eigenvalues --- 0.30974 0.31285 0.33582 0.37781 0.38479 Eigenvalues --- 0.39258 0.39369 0.40357 0.40681 0.41339 Eigenvalues --- 0.43317 0.43364 0.43799 0.44990 0.45367 Eigenvalues --- 0.51541 0.56116 0.61177 0.79784 1.39908 Eigenvalues --- 1.409581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77573016D-01 EMin= 1.57559023D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.04162852 RMS(Int)= 0.00116071 Iteration 2 RMS(Cart)= 0.00120106 RMS(Int)= 0.00034378 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00034378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034378 Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68341 0.00491 0.00000 -0.02208 -0.02208 2.66134 R2 2.65319 -0.02008 0.00000 -0.00537 -0.00536 2.64783 R3 2.12906 -0.01371 0.00000 -0.01647 -0.01647 2.11259 R4 2.63380 -0.01005 0.00000 0.00215 0.00215 2.63595 R5 2.12906 -0.01310 0.00000 -0.01612 -0.01612 2.11294 R6 4.15740 -0.03171 0.00000 0.00000 0.00000 4.15740 R7 2.89128 -0.00314 0.00000 -0.00984 -0.01017 2.88111 R8 2.02201 0.01859 0.00000 0.01710 0.01710 2.03911 R9 4.15740 -0.03530 0.00000 0.00000 0.00000 4.15740 R10 2.92405 -0.01365 0.00000 -0.02073 -0.02099 2.90306 R11 2.02201 0.01779 0.00000 0.01700 0.01700 2.03901 R12 2.79260 0.03910 0.00000 0.01494 0.01492 2.80752 R13 2.62061 0.04367 0.00000 0.01641 0.01647 2.63708 R14 2.22901 0.09611 0.00000 0.03205 0.03205 2.26106 R15 2.53558 0.13579 0.00000 0.06892 0.06958 2.60516 R16 1.99898 0.05445 0.00000 0.03803 0.03803 2.03702 R17 2.81309 0.03378 0.00000 0.00932 0.00929 2.82238 R18 1.99898 0.05401 0.00000 0.03790 0.03790 2.03688 R19 2.62061 0.04277 0.00000 0.01622 0.01627 2.63688 R20 2.22901 0.09516 0.00000 0.03207 0.03207 2.26107 R21 3.31402 -0.06760 0.00000 -0.16261 -0.16334 3.15067 R22 2.02201 0.02146 0.00000 0.02288 0.02288 2.04489 R23 2.02201 0.04351 0.00000 0.04137 0.04137 2.06337 R24 2.02201 0.04098 0.00000 0.03996 0.03996 2.06197 R25 2.02201 0.02106 0.00000 0.02286 0.02286 2.04487 A1 2.12411 0.00128 0.00000 -0.00869 -0.00912 2.11499 A2 1.74907 0.04373 0.00000 0.07238 0.07260 1.82168 A3 2.40698 -0.04444 0.00000 -0.06288 -0.06271 2.34426 A4 2.14282 -0.00320 0.00000 -0.01340 -0.01384 2.12899 A5 1.74907 0.04489 0.00000 0.07263 0.07284 1.82191 A6 2.39076 -0.04146 0.00000 -0.05895 -0.05875 2.33200 A7 1.90268 -0.00332 0.00000 -0.01052 -0.01109 1.89159 A8 1.98944 -0.00927 0.00000 -0.00524 -0.00494 1.98450 A9 2.21607 0.00228 0.00000 -0.00461 -0.00483 2.21124 A10 1.40923 0.02587 0.00000 0.04236 0.04242 1.45166 A11 1.73023 -0.01371 0.00000 -0.01924 -0.01923 1.71101 A12 1.99422 0.00540 0.00000 0.00929 0.00922 2.00344 A13 1.91400 -0.00203 0.00000 -0.01060 -0.01123 1.90278 A14 1.97301 -0.00844 0.00000 -0.00419 -0.00382 1.96919 A15 2.20481 0.00273 0.00000 -0.00251 -0.00276 2.20205 A16 1.42137 0.02430 0.00000 0.03982 0.03993 1.46130 A17 1.77372 -0.01451 0.00000 -0.02051 -0.02050 1.75322 A18 1.98794 0.00434 0.00000 0.00813 0.00804 1.99598 A19 1.83352 0.01354 0.00000 0.02177 0.02143 1.85494 A20 2.22826 0.01938 0.00000 0.03154 0.03142 2.25968 A21 2.15802 -0.02456 0.00000 -0.03746 -0.03826 2.11976 A22 2.02315 0.01822 0.00000 0.00311 0.00260 2.02575 A23 1.94510 -0.01563 0.00000 -0.01795 -0.01823 1.92687 A24 2.01635 -0.02228 0.00000 -0.03453 -0.03437 1.98197 A25 1.91015 -0.01805 0.00000 -0.01679 -0.01666 1.89350 A26 1.87525 0.00070 0.00000 0.01494 0.01504 1.89029 A27 1.65855 0.03933 0.00000 0.06086 0.06091 1.71946 A28 1.92667 -0.01714 0.00000 -0.01863 -0.01894 1.90774 A29 2.05099 0.01483 0.00000 -0.00184 -0.00217 2.04882 A30 2.03669 -0.02162 0.00000 -0.03435 -0.03421 2.00248 A31 1.88271 -0.01318 0.00000 -0.01062 -0.01061 1.87210 A32 1.65119 0.03922 0.00000 0.06084 0.06087 1.71206 A33 1.86989 0.00176 0.00000 0.01707 0.01690 1.88679 A34 1.84122 0.01393 0.00000 0.02103 0.02068 1.86190 A35 2.22330 0.01878 0.00000 0.03186 0.03175 2.25505 A36 2.15802 -0.02473 0.00000 -0.03785 -0.03861 2.11941 A37 1.94365 0.00328 0.00000 -0.01555 -0.01507 1.92858 A38 1.96944 0.00753 0.00000 0.01558 0.01551 1.98494 A39 2.10263 -0.01025 0.00000 -0.02606 -0.02592 2.07671 A40 1.57654 0.02284 0.00000 0.04229 0.04243 1.61897 A41 1.99408 -0.00114 0.00000 -0.00194 -0.00223 1.99184 A42 1.83820 -0.01511 0.00000 -0.01534 -0.01566 1.82254 A43 1.91546 -0.00114 0.00000 -0.00650 -0.00626 1.90919 A44 1.94431 0.01416 0.00000 0.02189 0.02188 1.96619 A45 1.61140 0.01869 0.00000 0.03696 0.03711 1.64851 A46 2.09120 -0.01251 0.00000 -0.02641 -0.02629 2.06491 A47 1.83887 -0.01463 0.00000 -0.01447 -0.01488 1.82398 A48 2.00413 -0.00387 0.00000 -0.00598 -0.00623 1.99790 A49 1.91546 0.00070 0.00000 -0.00452 -0.00434 1.91112 D1 0.03999 -0.00019 0.00000 -0.00188 -0.00194 0.03805 D2 -3.07203 -0.00570 0.00000 -0.00875 -0.00921 -3.08124 D3 3.11202 0.00427 0.00000 0.00471 0.00524 3.11727 D4 0.00000 -0.00125 0.00000 -0.00216 -0.00202 -0.00202 D5 0.80734 0.03011 0.00000 0.05348 0.05318 0.86051 D6 -0.74368 0.00617 0.00000 0.01393 0.01370 -0.72997 D7 2.93484 0.00823 0.00000 0.00854 0.00824 2.94308 D8 -2.23203 0.01769 0.00000 0.03530 0.03544 -2.19659 D9 2.50014 -0.00625 0.00000 -0.00425 -0.00403 2.49611 D10 -0.10453 -0.00419 0.00000 -0.00963 -0.00949 -0.11402 D11 -0.86901 -0.02963 0.00000 -0.05164 -0.05130 -0.92031 D12 0.66890 -0.00456 0.00000 -0.00951 -0.00931 0.65958 D13 -2.92866 -0.00770 0.00000 -0.00861 -0.00835 -2.93701 D14 2.22992 -0.01943 0.00000 -0.03847 -0.03848 2.19145 D15 -2.51536 0.00564 0.00000 0.00366 0.00351 -2.51185 D16 0.17027 0.00249 0.00000 0.00456 0.00447 0.17475 D17 0.75367 0.01874 0.00000 0.04224 0.04180 0.79546 D18 2.92217 -0.00272 0.00000 0.00960 0.00936 2.93152 D19 -1.10383 -0.00749 0.00000 -0.00304 -0.00317 -1.10700 D20 -1.20637 0.02053 0.00000 0.03447 0.03381 -1.17256 D21 0.96213 -0.00093 0.00000 0.00183 0.00137 0.96350 D22 -3.06388 -0.00570 0.00000 -0.01081 -0.01115 -3.07503 D23 3.09947 0.01083 0.00000 0.01849 0.01839 3.11786 D24 -1.01522 -0.01063 0.00000 -0.01415 -0.01405 -1.02927 D25 1.24196 -0.01539 0.00000 -0.02679 -0.02657 1.21539 D26 -0.60006 0.00021 0.00000 -0.00246 -0.00277 -0.60283 D27 -3.04181 0.00545 0.00000 0.01423 0.01418 -3.02763 D28 1.26406 -0.00522 0.00000 0.00153 0.00190 1.26596 D29 1.26372 0.00766 0.00000 0.00381 0.00294 1.26666 D30 -1.17804 0.01290 0.00000 0.02050 0.01990 -1.15814 D31 3.12784 0.00223 0.00000 0.00780 0.00761 3.13545 D32 2.93768 0.00319 0.00000 -0.00002 -0.00031 2.93737 D33 0.49593 0.00843 0.00000 0.01667 0.01664 0.51257 D34 -1.48138 -0.00224 0.00000 0.00397 0.00436 -1.47703 D35 -2.92259 0.00375 0.00000 -0.00722 -0.00696 -2.92955 D36 -0.72255 -0.01997 0.00000 -0.04392 -0.04350 -0.76605 D37 1.14451 0.00673 0.00000 0.00122 0.00138 1.14589 D38 -0.97646 0.00272 0.00000 0.00148 0.00200 -0.97445 D39 1.22358 -0.02100 0.00000 -0.03522 -0.03453 1.18905 D40 3.09064 0.00569 0.00000 0.00992 0.01035 3.10099 D41 0.99207 0.01217 0.00000 0.01775 0.01765 1.00972 D42 -3.09108 -0.01155 0.00000 -0.01895 -0.01889 -3.10997 D43 -1.22402 0.01514 0.00000 0.02619 0.02599 -1.19803 D44 0.66824 -0.00162 0.00000 -0.00116 -0.00081 0.66743 D45 -1.20793 0.00401 0.00000 -0.00473 -0.00512 -1.21305 D46 3.07868 -0.00512 0.00000 -0.01525 -0.01525 3.06343 D47 -1.21331 -0.00927 0.00000 -0.00559 -0.00469 -1.21800 D48 -3.08947 -0.00364 0.00000 -0.00916 -0.00901 -3.09848 D49 1.19714 -0.01277 0.00000 -0.01968 -0.01914 1.17800 D50 -2.94095 -0.00333 0.00000 0.00065 0.00101 -2.93994 D51 1.46607 0.00230 0.00000 -0.00292 -0.00330 1.46277 D52 -0.53051 -0.00683 0.00000 -0.01343 -0.01343 -0.54394 D53 2.31865 -0.02172 0.00000 -0.03645 -0.03634 2.28231 D54 0.10104 0.00084 0.00000 0.00042 0.00059 0.10163 D55 -1.67963 -0.03683 0.00000 -0.06822 -0.06825 -1.74789 D56 -1.19256 -0.00437 0.00000 -0.00142 -0.00091 -1.19347 D57 2.87302 0.01819 0.00000 0.03545 0.03602 2.90904 D58 1.09235 -0.01949 0.00000 -0.03319 -0.03282 1.05952 D59 -0.15636 -0.00357 0.00000 -0.00076 -0.00114 -0.15749 D60 -2.94732 -0.03140 0.00000 -0.05186 -0.05041 -2.99773 D61 -0.01115 0.00003 0.00000 0.00047 0.00047 -0.01067 D62 -2.27341 0.00321 0.00000 0.02434 0.02410 -2.24931 D63 2.09571 -0.01058 0.00000 -0.01438 -0.01475 2.08096 D64 2.24981 -0.00245 0.00000 -0.02287 -0.02259 2.22723 D65 -0.01244 0.00074 0.00000 0.00099 0.00104 -0.01141 D66 -1.92651 -0.01305 0.00000 -0.03772 -0.03781 -1.96432 D67 -2.10481 0.01035 0.00000 0.01447 0.01480 -2.09000 D68 1.91612 0.01354 0.00000 0.03834 0.03843 1.95455 D69 0.00205 -0.00026 0.00000 -0.00038 -0.00042 0.00163 D70 -2.27128 0.02144 0.00000 0.03426 0.03406 -2.23722 D71 1.23164 0.00448 0.00000 0.00038 -0.00014 1.23150 D72 -0.08090 -0.00202 0.00000 -0.00180 -0.00207 -0.08297 D73 -2.86116 -0.01898 0.00000 -0.03568 -0.03627 -2.89743 D74 1.67874 0.03748 0.00000 0.06870 0.06872 1.74746 D75 -1.10152 0.02052 0.00000 0.03482 0.03451 -1.06701 D76 0.14990 0.00371 0.00000 0.00101 0.00143 0.15133 D77 2.94732 0.03084 0.00000 0.05090 0.04948 2.99680 D78 -0.03462 0.00108 0.00000 0.00200 0.00199 -0.03263 D79 1.68964 0.02051 0.00000 0.04469 0.04467 1.73430 D80 -2.48389 0.00878 0.00000 0.02528 0.02545 -2.45844 D81 2.45234 -0.00793 0.00000 -0.02431 -0.02450 2.42784 D82 -2.10658 0.01149 0.00000 0.01838 0.01817 -2.08841 D83 0.00308 -0.00023 0.00000 -0.00103 -0.00105 0.00203 D84 -1.72758 -0.02035 0.00000 -0.04401 -0.04401 -1.77159 D85 -0.00332 -0.00093 0.00000 -0.00133 -0.00133 -0.00465 D86 2.10635 -0.01265 0.00000 -0.02073 -0.02055 2.08579 Item Value Threshold Converged? Maximum Force 0.132531 0.000450 NO RMS Force 0.024452 0.000300 NO Maximum Displacement 0.162028 0.001800 NO RMS Displacement 0.041578 0.001200 NO Predicted change in Energy=-8.208124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611987 2.597083 0.652286 2 6 0 0.605413 2.557786 -0.755469 3 6 0 -0.004374 1.521664 -1.462798 4 6 0 0.040639 1.565805 1.409457 5 1 0 1.190712 3.520541 0.901452 6 1 0 1.179751 3.467011 -1.061478 7 6 0 0.082099 -1.574148 1.167178 8 6 0 0.790066 -0.366117 0.670513 9 6 0 0.780853 -0.389739 -0.707845 10 6 0 0.072149 -1.636473 -1.125049 11 8 0 -0.208741 -2.347252 0.042414 12 8 0 0.034406 -2.161473 -2.199564 13 8 0 0.052968 -2.039420 2.269125 14 6 0 -1.301949 1.029325 -0.831639 15 6 0 -1.297093 1.075434 0.834982 16 1 0 -1.790446 0.158405 -1.248566 17 1 0 -1.848164 1.927459 -1.126981 18 1 0 -1.836930 1.990220 1.084676 19 1 0 -1.779918 0.230513 1.308186 20 1 0 0.091285 1.317723 -2.518073 21 1 0 1.837165 -0.536617 -0.864174 22 1 0 1.847623 -0.505788 0.825523 23 1 0 0.147111 1.422976 2.473646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408318 0.000000 3 C 2.451532 1.394885 0.000000 4 C 1.401171 2.447426 2.872947 0.000000 5 H 1.117936 2.003711 3.318647 2.324162 0.000000 6 H 2.004025 1.118122 2.312484 3.319289 1.963691 7 C 4.236162 4.587298 4.063041 3.149559 5.220679 8 C 2.968602 3.258332 2.957342 2.200000 3.914072 9 C 3.286272 2.953126 2.200000 2.975741 4.248307 10 C 4.623132 4.244145 3.177068 4.084030 5.652671 11 O 5.048959 5.035758 4.156434 4.152471 6.093227 12 O 5.577680 4.968185 3.756305 5.188224 6.575609 13 O 4.942048 5.530612 5.158669 3.706323 5.837650 14 C 2.884970 2.445409 1.524619 2.666995 3.927228 15 C 2.448138 2.889018 2.673955 1.536233 3.488859 16 H 3.915619 3.426414 2.257083 3.521183 4.981349 17 H 3.109105 2.560346 1.917552 3.183063 3.985877 18 H 2.559774 3.110193 3.172922 1.952147 3.397362 19 H 3.428129 3.919780 3.535249 2.260020 4.451333 20 H 3.458189 2.215594 1.079049 3.935683 4.213585 21 H 3.690636 3.332321 2.825976 3.580095 4.471674 22 H 3.344341 3.664438 3.574474 2.810278 4.080272 23 H 2.216301 3.453262 3.940594 1.078997 2.821467 6 7 8 9 10 6 H 0.000000 7 C 5.620056 0.000000 8 C 4.224277 1.485676 0.000000 9 C 3.893417 2.325251 1.378591 0.000000 10 C 5.222679 2.293095 2.313710 1.493541 0.000000 11 O 6.078827 1.395482 2.305867 2.318197 1.395376 12 O 5.855501 3.417920 3.468670 2.433403 1.196508 13 O 6.533249 1.196501 2.428749 3.480462 3.418063 14 C 3.486255 3.562152 2.929206 2.523318 3.013423 15 C 3.930770 3.005463 2.541919 2.974038 3.615382 16 H 4.450162 3.513400 3.258378 2.684104 2.589614 17 H 3.397466 4.609808 3.930870 3.529421 4.048360 18 H 3.985882 4.048975 3.553163 3.966122 4.656219 19 H 4.984964 2.596881 2.714298 3.317626 3.582795 20 H 2.815291 4.684450 3.672968 2.582220 3.266215 21 H 4.062039 2.878041 1.865677 1.077872 2.095954 22 H 4.448590 2.091697 1.077943 1.871545 2.869754 23 H 4.212069 3.270144 2.620217 3.716107 4.724030 11 12 13 14 15 11 O 0.000000 12 O 2.262764 0.000000 13 O 2.263072 4.470394 0.000000 14 C 3.655181 3.719981 4.568122 0.000000 15 C 3.677969 4.632378 3.685343 1.667265 0.000000 16 H 3.232141 3.101019 4.539027 1.082109 2.329273 17 H 4.725289 4.627513 5.557335 1.091890 2.208829 18 H 4.748787 5.614685 4.605718 2.209476 1.091149 19 H 3.273477 4.617108 3.071721 2.333539 1.082098 20 H 4.480865 3.494208 5.847149 2.206430 3.637207 21 H 2.878547 2.770084 3.906321 3.508173 3.912725 22 H 2.869300 3.896178 2.767093 3.875895 3.519885 23 H 4.500238 5.890660 3.469709 3.630378 2.211726 16 17 18 19 20 16 H 0.000000 17 H 1.774167 0.000000 18 H 2.966770 2.212576 0.000000 19 H 2.557790 2.968893 1.774761 0.000000 20 H 2.548838 2.463408 4.141264 4.395871 0.000000 21 H 3.713539 4.440990 4.866406 4.288465 3.036784 22 H 4.240111 4.836507 4.457931 3.732848 4.193989 23 H 4.382708 4.147305 2.487453 2.548275 4.993141 21 22 23 21 H 0.000000 22 H 1.690011 0.000000 23 H 4.223427 3.054207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601498 0.674425 -0.618219 2 6 0 -2.572451 -0.733586 -0.613503 3 6 0 -1.544046 -1.449283 -0.000426 4 6 0 -1.567143 1.423277 -0.041496 5 1 0 -3.520700 0.931108 -1.200423 6 1 0 -3.481470 -1.032173 -1.192059 7 6 0 1.571114 1.158246 -0.070234 8 6 0 0.362473 0.671369 -0.783937 9 6 0 0.376049 -0.707135 -0.776605 10 6 0 1.616752 -1.134384 -0.063318 11 8 0 2.334811 0.027487 0.222204 12 8 0 2.133775 -2.212738 -0.024934 13 8 0 2.044249 2.256742 -0.037584 14 6 0 -1.052556 -0.823543 1.300093 15 6 0 -1.086542 0.843374 1.297438 16 1 0 -0.186732 -1.247474 1.791610 17 1 0 -1.955082 -1.113119 1.842140 18 1 0 -2.001735 1.098949 1.833822 19 1 0 -0.240229 1.309746 1.784456 20 1 0 -1.347375 -2.505876 -0.096751 21 1 0 0.526194 -0.863042 -1.832521 22 1 0 0.507677 0.826847 -1.840679 23 1 0 -1.416148 2.486550 -0.145844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936611 0.7639514 0.5769328 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 462.7730293830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000232 0.002909 0.000150 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114949795708 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011167341 -0.002943335 -0.028893730 2 6 0.009916334 0.007634426 0.029020854 3 6 -0.006569972 -0.050644957 0.038384976 4 6 -0.017037105 -0.044134512 -0.039573939 5 1 -0.004579004 -0.015844557 0.028468344 6 1 -0.004718344 -0.016959738 -0.027119629 7 6 0.016430200 0.031329560 -0.027519913 8 6 -0.007890597 0.030851743 0.058931311 9 6 -0.011767687 0.019769262 -0.055352732 10 6 0.017157064 0.036630027 0.024380239 11 8 -0.031129809 -0.033144679 0.000497211 12 8 -0.017961214 -0.032161344 -0.041438594 13 8 -0.018081169 -0.029898773 0.043772339 14 6 0.023357323 0.037076026 0.058010394 15 6 0.033166704 0.031853197 -0.059555066 16 1 0.002142078 -0.018608988 -0.001520628 17 1 -0.034497011 0.013807457 -0.000003259 18 1 -0.031402261 0.013711054 0.000418409 19 1 0.001766432 -0.018387216 0.001957346 20 1 0.006320884 0.001340486 -0.011821528 21 1 0.027973624 0.018299620 -0.054446551 22 1 0.028667397 0.020254232 0.052514925 23 1 0.007568794 0.000171006 0.010889222 ------------------------------------------------------------------- Cartesian Forces: Max 0.059555066 RMS 0.028286368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082713827 RMS 0.016708281 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-02 DEPred=-8.21D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1297D+00 Trust test= 1.00D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07964850 RMS(Int)= 0.01050983 Iteration 2 RMS(Cart)= 0.01387734 RMS(Int)= 0.00199110 Iteration 3 RMS(Cart)= 0.00008847 RMS(Int)= 0.00199043 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00199043 Iteration 1 RMS(Cart)= 0.00021618 RMS(Int)= 0.00002118 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002195 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66134 0.00028 -0.04415 0.00000 -0.04400 2.61733 R2 2.64783 -0.01006 -0.01072 0.00000 -0.01059 2.63724 R3 2.11259 -0.00911 -0.03294 0.00000 -0.03294 2.07966 R4 2.63595 -0.00420 0.00429 0.00000 0.00431 2.64026 R5 2.11294 -0.00879 -0.03223 0.00000 -0.03223 2.08071 R6 4.15740 -0.03517 0.00000 0.00000 0.00000 4.15740 R7 2.88111 -0.00360 -0.02034 0.00000 -0.02231 2.85880 R8 2.03911 0.01187 0.03420 0.00000 0.03420 2.07331 R9 4.15740 -0.03799 0.00000 0.00000 0.00000 4.15740 R10 2.90306 -0.01032 -0.04197 0.00000 -0.04346 2.85960 R11 2.03901 0.01146 0.03401 0.00000 0.03401 2.07302 R12 2.80752 0.02156 0.02985 0.00000 0.02980 2.83732 R13 2.63708 0.02443 0.03294 0.00000 0.03321 2.67029 R14 2.26106 0.05238 0.06411 0.00000 0.06411 2.32517 R15 2.60516 0.08271 0.13916 0.00000 0.14274 2.74790 R16 2.03702 0.03305 0.07606 0.00000 0.07606 2.11308 R17 2.82238 0.01795 0.01859 0.00000 0.01845 2.84084 R18 2.03688 0.03282 0.07580 0.00000 0.07580 2.11268 R19 2.63688 0.02391 0.03254 0.00000 0.03278 2.66966 R20 2.26107 0.05189 0.06413 0.00000 0.06413 2.32521 R21 3.15067 -0.05615 -0.32669 0.00000 -0.33073 2.81994 R22 2.04489 0.01460 0.04576 0.00000 0.04576 2.09065 R23 2.06337 0.02862 0.08273 0.00000 0.08273 2.14610 R24 2.06197 0.02713 0.07993 0.00000 0.07993 2.14190 R25 2.04487 0.01442 0.04572 0.00000 0.04572 2.09059 A1 2.11499 -0.00154 -0.01823 0.00000 -0.02086 2.09413 A2 1.82168 0.03437 0.14521 0.00000 0.14647 1.96814 A3 2.34426 -0.03247 -0.12543 0.00000 -0.12436 2.21991 A4 2.12899 -0.00454 -0.02767 0.00000 -0.03033 2.09866 A5 1.82191 0.03501 0.14567 0.00000 0.14689 1.96880 A6 2.33200 -0.03036 -0.11751 0.00000 -0.11630 2.21571 A7 1.89159 -0.00478 -0.02218 0.00000 -0.02543 1.86616 A8 1.98450 -0.00427 -0.00987 0.00000 -0.00789 1.97661 A9 2.21124 0.00000 -0.00966 0.00000 -0.01106 2.20018 A10 1.45166 0.01988 0.08485 0.00000 0.08485 1.53651 A11 1.71101 -0.00907 -0.03846 0.00000 -0.03836 1.67265 A12 2.00344 0.00344 0.01845 0.00000 0.01802 2.02146 A13 1.90278 -0.00408 -0.02245 0.00000 -0.02603 1.87675 A14 1.96919 -0.00371 -0.00764 0.00000 -0.00524 1.96395 A15 2.20205 0.00060 -0.00551 0.00000 -0.00713 2.19492 A16 1.46130 0.01886 0.07985 0.00000 0.08013 1.54143 A17 1.75322 -0.00984 -0.04100 0.00000 -0.04089 1.71234 A18 1.99598 0.00273 0.01608 0.00000 0.01553 2.01151 A19 1.85494 0.01001 0.04285 0.00000 0.04091 1.89586 A20 2.25968 0.01455 0.06284 0.00000 0.06170 2.32138 A21 2.11976 -0.01891 -0.07652 0.00000 -0.08040 2.03936 A22 2.02575 0.00863 0.00521 0.00000 0.00215 2.02790 A23 1.92687 -0.00952 -0.03646 0.00000 -0.03806 1.88881 A24 1.98197 -0.01701 -0.06875 0.00000 -0.06737 1.91460 A25 1.89350 -0.01193 -0.03331 0.00000 -0.03254 1.86095 A26 1.89029 0.00340 0.03008 0.00000 0.03003 1.92032 A27 1.71946 0.02919 0.12182 0.00000 0.12159 1.84105 A28 1.90774 -0.01060 -0.03787 0.00000 -0.03968 1.86806 A29 2.04882 0.00635 -0.00433 0.00000 -0.00631 2.04251 A30 2.00248 -0.01660 -0.06842 0.00000 -0.06713 1.93535 A31 1.87210 -0.00854 -0.02121 0.00000 -0.02113 1.85097 A32 1.71206 0.02914 0.12174 0.00000 0.12141 1.83347 A33 1.88679 0.00400 0.03380 0.00000 0.03217 1.91896 A34 1.86190 0.01002 0.04137 0.00000 0.03939 1.90130 A35 2.25505 0.01433 0.06351 0.00000 0.06249 2.31754 A36 2.11941 -0.01897 -0.07722 0.00000 -0.08085 2.03856 A37 1.92858 0.00020 -0.03014 0.00000 -0.02749 1.90110 A38 1.98494 0.00553 0.03101 0.00000 0.03048 2.01543 A39 2.07671 -0.00898 -0.05185 0.00000 -0.05093 2.02578 A40 1.61897 0.01826 0.08486 0.00000 0.08559 1.70456 A41 1.99184 -0.00110 -0.00447 0.00000 -0.00618 1.98567 A42 1.82254 -0.00919 -0.03132 0.00000 -0.03331 1.78923 A43 1.90919 -0.00179 -0.01253 0.00000 -0.01124 1.89796 A44 1.96619 0.00980 0.04377 0.00000 0.04370 2.00989 A45 1.64851 0.01540 0.07421 0.00000 0.07492 1.72342 A46 2.06491 -0.01018 -0.05258 0.00000 -0.05179 2.01312 A47 1.82398 -0.00896 -0.02976 0.00000 -0.03233 1.79166 A48 1.99790 -0.00298 -0.01246 0.00000 -0.01388 1.98403 A49 1.91112 -0.00061 -0.00867 0.00000 -0.00767 1.90345 D1 0.03805 -0.00046 -0.00389 0.00000 -0.00419 0.03385 D2 -3.08124 -0.00441 -0.01842 0.00000 -0.02095 -3.10219 D3 3.11727 0.00312 0.01049 0.00000 0.01337 3.13064 D4 -0.00202 -0.00082 -0.00405 0.00000 -0.00339 -0.00541 D5 0.86051 0.02299 0.10636 0.00000 0.10416 0.96467 D6 -0.72997 0.00453 0.02741 0.00000 0.02603 -0.70395 D7 2.94308 0.00471 0.01648 0.00000 0.01461 2.95769 D8 -2.19659 0.01470 0.07089 0.00000 0.07154 -2.12505 D9 2.49611 -0.00376 -0.00806 0.00000 -0.00659 2.48952 D10 -0.11402 -0.00357 -0.01899 0.00000 -0.01801 -0.13203 D11 -0.92031 -0.02225 -0.10260 0.00000 -0.10027 -1.02058 D12 0.65958 -0.00309 -0.01863 0.00000 -0.01751 0.64207 D13 -2.93701 -0.00446 -0.01670 0.00000 -0.01516 -2.95217 D14 2.19145 -0.01584 -0.07695 0.00000 -0.07683 2.11462 D15 -2.51185 0.00333 0.00702 0.00000 0.00593 -2.50592 D16 0.17475 0.00195 0.00894 0.00000 0.00828 0.18303 D17 0.79546 0.01596 0.08359 0.00000 0.08073 0.87620 D18 2.93152 0.00029 0.01871 0.00000 0.01719 2.94871 D19 -1.10700 -0.00440 -0.00633 0.00000 -0.00741 -1.11441 D20 -1.17256 0.01434 0.06762 0.00000 0.06378 -1.10878 D21 0.96350 -0.00133 0.00274 0.00000 0.00024 0.96374 D22 -3.07503 -0.00603 -0.02230 0.00000 -0.02435 -3.09938 D23 3.11786 0.00823 0.03678 0.00000 0.03618 -3.12915 D24 -1.02927 -0.00744 -0.02810 0.00000 -0.02737 -1.05664 D25 1.21539 -0.01213 -0.05314 0.00000 -0.05196 1.16343 D26 -0.60283 -0.00107 -0.00555 0.00000 -0.00743 -0.61026 D27 -3.02763 0.00510 0.02837 0.00000 0.02806 -2.99957 D28 1.26596 -0.00156 0.00379 0.00000 0.00590 1.27186 D29 1.26666 0.00206 0.00588 0.00000 0.00094 1.26760 D30 -1.15814 0.00823 0.03979 0.00000 0.03643 -1.12171 D31 3.13545 0.00157 0.01522 0.00000 0.01428 -3.13346 D32 2.93737 0.00078 -0.00063 0.00000 -0.00240 2.93497 D33 0.51257 0.00695 0.03329 0.00000 0.03309 0.54566 D34 -1.47703 0.00029 0.00871 0.00000 0.01093 -1.46610 D35 -2.92955 0.00060 -0.01393 0.00000 -0.01237 -2.94192 D36 -0.76605 -0.01689 -0.08700 0.00000 -0.08427 -0.85032 D37 1.14589 0.00375 0.00277 0.00000 0.00407 1.14996 D38 -0.97445 0.00276 0.00401 0.00000 0.00684 -0.96761 D39 1.18905 -0.01473 -0.06906 0.00000 -0.06506 1.12399 D40 3.10099 0.00591 0.02071 0.00000 0.02328 3.12427 D41 1.00972 0.00881 0.03529 0.00000 0.03453 1.04424 D42 -3.10997 -0.00868 -0.03778 0.00000 -0.03737 3.13585 D43 -1.19803 0.01196 0.05199 0.00000 0.05097 -1.14706 D44 0.66743 -0.00019 -0.00161 0.00000 0.00049 0.66792 D45 -1.21305 0.00047 -0.01024 0.00000 -0.01252 -1.22556 D46 3.06343 -0.00509 -0.03050 0.00000 -0.03045 3.03298 D47 -1.21800 -0.00335 -0.00939 0.00000 -0.00432 -1.22232 D48 -3.09848 -0.00270 -0.01802 0.00000 -0.01733 -3.11581 D49 1.17800 -0.00826 -0.03827 0.00000 -0.03527 1.14274 D50 -2.93994 -0.00075 0.00203 0.00000 0.00416 -2.93578 D51 1.46277 -0.00009 -0.00660 0.00000 -0.00885 1.45391 D52 -0.54394 -0.00565 -0.02686 0.00000 -0.02679 -0.57073 D53 2.28231 -0.01588 -0.07269 0.00000 -0.07183 2.21047 D54 0.10163 0.00034 0.00117 0.00000 0.00226 0.10389 D55 -1.74789 -0.02926 -0.13651 0.00000 -0.13642 -1.88431 D56 -1.19347 -0.00121 -0.00182 0.00000 0.00083 -1.19264 D57 2.90904 0.01501 0.07203 0.00000 0.07493 2.98397 D58 1.05952 -0.01460 -0.06564 0.00000 -0.06376 0.99577 D59 -0.15749 -0.00185 -0.00227 0.00000 -0.00458 -0.16207 D60 -2.99773 -0.02230 -0.10083 0.00000 -0.09239 -3.09013 D61 -0.01067 0.00006 0.00095 0.00000 0.00096 -0.00971 D62 -2.24931 0.00513 0.04820 0.00000 0.04677 -2.20254 D63 2.08096 -0.00826 -0.02950 0.00000 -0.03228 2.04868 D64 2.22723 -0.00447 -0.04517 0.00000 -0.04347 2.18376 D65 -0.01141 0.00060 0.00208 0.00000 0.00234 -0.00907 D66 -1.96432 -0.01279 -0.07562 0.00000 -0.07671 -2.04103 D67 -2.09000 0.00806 0.02961 0.00000 0.03214 -2.05786 D68 1.95455 0.01312 0.07686 0.00000 0.07795 2.03250 D69 0.00163 -0.00026 -0.00084 0.00000 -0.00110 0.00054 D70 -2.23722 0.01537 0.06812 0.00000 0.06680 -2.17042 D71 1.23150 0.00116 -0.00029 0.00000 -0.00297 1.22853 D72 -0.08297 -0.00129 -0.00414 0.00000 -0.00578 -0.08875 D73 -2.89743 -0.01550 -0.07254 0.00000 -0.07555 -2.97299 D74 1.74746 0.02964 0.13744 0.00000 0.13726 1.88472 D75 -1.06701 0.01542 0.06903 0.00000 0.06749 -0.99951 D76 0.15133 0.00201 0.00286 0.00000 0.00545 0.15678 D77 2.99680 0.02189 0.09896 0.00000 0.09074 3.08754 D78 -0.03263 0.00085 0.00399 0.00000 0.00394 -0.02869 D79 1.73430 0.01750 0.08934 0.00000 0.08910 1.82340 D80 -2.45844 0.00906 0.05090 0.00000 0.05183 -2.40661 D81 2.42784 -0.00853 -0.04901 0.00000 -0.05007 2.37777 D82 -2.08841 0.00812 0.03634 0.00000 0.03509 -2.05332 D83 0.00203 -0.00032 -0.00210 0.00000 -0.00218 -0.00015 D84 -1.77159 -0.01738 -0.08802 0.00000 -0.08791 -1.85949 D85 -0.00465 -0.00073 -0.00267 0.00000 -0.00275 -0.00740 D86 2.08579 -0.00916 -0.04111 0.00000 -0.04002 2.04578 Item Value Threshold Converged? Maximum Force 0.079385 0.000450 NO RMS Force 0.016286 0.000300 NO Maximum Displacement 0.334732 0.001800 NO RMS Displacement 0.082758 0.001200 NO Predicted change in Energy=-8.802241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638043 2.570643 0.639154 2 6 0 0.633917 2.533885 -0.745384 3 6 0 -0.036200 1.510341 -1.420198 4 6 0 0.005568 1.560732 1.365557 5 1 0 1.210168 3.420575 1.040903 6 1 0 1.199084 3.364458 -1.196026 7 6 0 0.135637 -1.594292 1.168143 8 6 0 0.856087 -0.359309 0.709766 9 6 0 0.846949 -0.387783 -0.744053 10 6 0 0.129524 -1.651042 -1.130583 11 8 0 -0.160410 -2.389599 0.038288 12 8 0 -0.021237 -2.231242 -2.205124 13 8 0 -0.011807 -2.119175 2.271188 14 6 0 -1.323344 1.092155 -0.744194 15 6 0 -1.309464 1.138478 0.747272 16 1 0 -1.820353 0.194475 -1.157848 17 1 0 -1.939883 2.007201 -1.013106 18 1 0 -1.913043 2.071070 0.972357 19 1 0 -1.798666 0.267896 1.223351 20 1 0 0.033717 1.290107 -2.492738 21 1 0 1.923019 -0.454485 -1.039876 22 1 0 1.933866 -0.413791 1.002655 23 1 0 0.085442 1.403620 2.448298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385032 0.000000 3 C 2.412421 1.397166 0.000000 4 C 1.395566 2.407888 2.786524 0.000000 5 H 1.100507 2.075839 3.355510 2.239526 0.000000 6 H 2.076727 1.101064 2.239181 3.352553 2.237660 7 C 4.228348 4.577305 4.045712 3.163870 5.130273 8 C 2.938902 3.246135 2.971282 2.200000 3.810846 9 C 3.272489 2.929424 2.200000 2.992505 4.221562 10 C 4.605777 4.232777 3.178943 4.069591 5.621783 11 O 5.059898 5.048345 4.165590 4.170648 6.053250 12 O 5.619845 5.026579 3.823058 5.208603 6.632955 13 O 5.008017 5.582798 5.176902 3.789748 5.804796 14 C 2.818974 2.430938 1.512812 2.537050 3.876441 15 C 2.419828 2.819914 2.541143 1.513236 3.412145 16 H 3.862525 3.415612 2.232382 3.401209 4.942296 17 H 3.113380 2.640742 2.009130 3.105182 4.017388 18 H 2.620808 3.106741 3.092131 2.023887 3.402985 19 H 3.403157 3.863688 3.411496 2.224165 4.361852 20 H 3.437110 2.227211 1.097148 3.867877 4.290636 21 H 3.690759 3.267853 2.800665 3.677475 4.455770 22 H 3.273856 3.665283 3.667924 2.783662 3.902251 23 H 2.222682 3.431899 3.871880 1.096992 2.704418 6 7 8 9 10 6 H 0.000000 7 C 5.595482 0.000000 8 C 4.197157 1.501447 0.000000 9 C 3.795733 2.370259 1.454127 0.000000 10 C 5.128692 2.299435 2.362912 1.503306 0.000000 11 O 6.039944 1.413056 2.367747 2.373626 1.412724 12 O 5.815438 3.436459 3.573572 2.507353 1.230447 13 O 6.599853 1.230426 2.507670 3.581461 3.436738 14 C 3.424932 3.605920 2.995108 2.626859 3.128138 15 C 3.876107 3.119853 2.633322 3.033750 3.657656 16 H 4.378041 3.526447 3.310287 2.761296 2.684902 17 H 3.424722 4.694294 4.047977 3.684396 4.204639 18 H 4.007502 4.203606 3.693749 4.075485 4.737990 19 H 4.942528 2.685576 2.775765 3.361528 3.597394 20 H 2.709700 4.661781 3.694983 2.556278 3.242684 21 H 3.890089 3.060922 2.051499 1.117983 2.157916 22 H 4.432749 2.157452 1.118195 2.057439 3.055675 23 H 4.285578 3.260184 2.593127 3.739000 4.705454 11 12 13 14 15 11 O 0.000000 12 O 2.253297 0.000000 13 O 2.254119 4.477725 0.000000 14 C 3.753306 3.856782 4.596226 0.000000 15 C 3.777606 4.661672 3.823420 1.492249 0.000000 16 H 3.295997 3.196515 4.514655 1.106326 2.186694 17 H 4.858375 4.802760 5.615252 1.135669 2.061805 18 H 4.882804 5.673200 4.781194 2.062175 1.133446 19 H 3.339242 4.599933 3.160528 2.185535 1.106293 20 H 4.470348 3.533502 5.858350 2.222208 3.510668 21 H 3.041016 2.880069 4.180656 3.608101 4.022483 22 H 3.036415 4.173177 2.881519 3.991087 3.604712 23 H 4.500789 5.905755 3.528585 3.503383 2.215751 16 17 18 19 20 16 H 0.000000 17 H 1.822419 0.000000 18 H 2.840418 1.986672 0.000000 19 H 2.382429 2.836700 1.824148 0.000000 20 H 2.533755 2.568780 4.050514 4.267535 0.000000 21 H 3.801039 4.580680 5.014267 4.415310 2.953620 22 H 4.374006 4.993038 4.579756 3.800684 4.328003 23 H 4.254219 4.055561 2.572515 2.517981 4.942611 21 22 23 21 H 0.000000 22 H 2.042965 0.000000 23 H 4.358509 2.968087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582191 0.660499 -0.662190 2 6 0 -2.555391 -0.724263 -0.656815 3 6 0 -1.545200 -1.405931 0.026498 4 6 0 -1.575139 1.380085 -0.017483 5 1 0 -3.421972 1.067934 -1.245182 6 1 0 -3.381998 -1.169332 -1.232122 7 6 0 1.579779 1.160052 -0.107770 8 6 0 0.350699 0.710035 -0.843427 9 6 0 0.368658 -0.743944 -0.833106 10 6 0 1.620006 -1.139017 -0.099638 11 8 0 2.363202 0.024739 0.198892 12 8 0 2.190566 -2.217576 0.059015 13 8 0 2.110642 2.259415 0.045633 14 6 0 -1.138397 -0.732084 1.318413 15 6 0 -1.173875 0.759664 1.303104 16 1 0 -0.250015 -1.151815 1.826901 17 1 0 -2.063018 -0.994048 1.923554 18 1 0 -2.112344 0.991803 1.894785 19 1 0 -0.306126 1.229833 1.802940 20 1 0 -1.331781 -2.480063 -0.040036 21 1 0 0.446759 -1.040944 -1.908084 22 1 0 0.420813 1.001818 -1.920602 23 1 0 -1.409296 2.461623 -0.095990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893292 0.7429607 0.5715639 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 460.3410188937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000631 0.005259 0.000213 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.300335472702E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018577720 0.007753094 -0.014671537 2 6 0.012428596 0.010165065 0.011184068 3 6 -0.003588328 -0.062366210 0.015332458 4 6 -0.010066229 -0.059752001 -0.011113024 5 1 0.000958658 -0.005481194 0.014320088 6 1 0.000786853 -0.006628196 -0.013831513 7 6 0.009430081 -0.002055740 0.013565510 8 6 0.005280780 0.010690327 -0.004919457 9 6 0.004298376 0.007828664 0.009303872 10 6 0.008846894 -0.001494612 -0.014831064 11 8 -0.011430278 0.009015597 -0.000078949 12 8 -0.005082255 0.010672969 0.022410584 13 8 -0.005255812 0.009739705 -0.022997612 14 6 0.000591230 0.028395777 -0.025857820 15 6 0.003570893 0.024709119 0.022678856 16 1 0.004722038 -0.006475281 -0.002680241 17 1 -0.013514964 -0.005874551 -0.008243437 18 1 -0.012715660 -0.004647654 0.009431308 19 1 0.003622145 -0.006294883 0.002766682 20 1 0.003331501 0.004463300 -0.000044547 21 1 -0.009917218 0.017123953 -0.023608754 22 1 -0.009730098 0.017778519 0.022169285 23 1 0.004855076 0.002734234 -0.000284755 ------------------------------------------------------------------- Cartesian Forces: Max 0.062366210 RMS 0.015714365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040657199 RMS 0.008589636 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00547 0.00690 0.00715 0.00867 Eigenvalues --- 0.00907 0.01042 0.01417 0.01559 0.01884 Eigenvalues --- 0.01942 0.02068 0.02094 0.02774 0.02971 Eigenvalues --- 0.03151 0.03662 0.03922 0.04149 0.04697 Eigenvalues --- 0.05153 0.05275 0.05465 0.05745 0.05841 Eigenvalues --- 0.06364 0.07304 0.07657 0.08886 0.10182 Eigenvalues --- 0.11125 0.11272 0.11633 0.12259 0.13648 Eigenvalues --- 0.16240 0.17247 0.18760 0.28804 0.29837 Eigenvalues --- 0.30698 0.31284 0.33477 0.37754 0.38409 Eigenvalues --- 0.39143 0.39269 0.39967 0.40657 0.41195 Eigenvalues --- 0.41318 0.43594 0.43793 0.44866 0.45328 Eigenvalues --- 0.51469 0.55430 0.61796 0.69540 1.35595 Eigenvalues --- 1.399191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.78638067D-02 EMin= 1.58106474D-03 Quartic linear search produced a step of 0.22177. Iteration 1 RMS(Cart)= 0.08327983 RMS(Int)= 0.00547208 Iteration 2 RMS(Cart)= 0.00578809 RMS(Int)= 0.00211516 Iteration 3 RMS(Cart)= 0.00001643 RMS(Int)= 0.00211513 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00211513 Iteration 1 RMS(Cart)= 0.00005644 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000998 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61733 0.00721 -0.00976 -0.00880 -0.01903 2.59830 R2 2.63724 0.01404 -0.00235 0.03012 0.02743 2.66467 R3 2.07966 0.00149 -0.00730 0.00028 -0.00702 2.07263 R4 2.64026 0.01157 0.00096 0.02542 0.02627 2.66653 R5 2.08071 0.00106 -0.00715 -0.00045 -0.00760 2.07311 R6 4.15740 -0.03923 0.00000 0.00000 0.00000 4.15740 R7 2.85880 -0.00298 -0.00495 -0.05314 -0.05817 2.80063 R8 2.07331 -0.00064 0.00758 0.00305 0.01064 2.08394 R9 4.15740 -0.04066 0.00000 0.00000 0.00000 4.15740 R10 2.85960 -0.00206 -0.00964 -0.05531 -0.06527 2.79433 R11 2.07302 -0.00032 0.00754 0.00318 0.01072 2.08373 R12 2.83732 -0.00998 0.00661 -0.02083 -0.01376 2.82356 R13 2.67029 -0.00745 0.00737 -0.00778 -0.00166 2.66862 R14 2.32517 -0.02414 0.01422 -0.01308 0.00114 2.32631 R15 2.74790 0.00538 0.03166 -0.00315 0.03106 2.77896 R16 2.11308 -0.00444 0.01687 -0.01683 0.00004 2.11312 R17 2.84084 -0.01045 0.00409 -0.02471 -0.02021 2.82062 R18 2.11268 -0.00432 0.01681 -0.01662 0.00019 2.11288 R19 2.66966 -0.00737 0.00727 -0.00723 -0.00126 2.66840 R20 2.32521 -0.02398 0.01422 -0.01293 0.00129 2.32650 R21 2.81994 0.02586 -0.07335 0.30031 0.22646 3.04640 R22 2.09065 0.00413 0.01015 0.00762 0.01777 2.10842 R23 2.14610 0.00456 0.01835 -0.00017 0.01818 2.16428 R24 2.14190 0.00482 0.01773 0.00110 0.01883 2.16073 R25 2.09059 0.00454 0.01014 0.00856 0.01870 2.10929 A1 2.09413 -0.00351 -0.00463 0.00314 -0.00354 2.09059 A2 1.96814 0.01722 0.03248 0.07192 0.10542 2.07357 A3 2.21991 -0.01374 -0.02758 -0.07533 -0.10194 2.11797 A4 2.09866 -0.00312 -0.00673 0.00305 -0.00551 2.09315 A5 1.96880 0.01692 0.03258 0.07075 0.10413 2.07294 A6 2.21571 -0.01380 -0.02579 -0.07391 -0.09884 2.11687 A7 1.86616 -0.01091 -0.00564 -0.09884 -0.10952 1.75664 A8 1.97661 0.00663 -0.00175 0.05468 0.05720 2.03380 A9 2.20018 -0.00300 -0.00245 -0.02863 -0.03535 2.16483 A10 1.53651 0.01125 0.01882 0.08584 0.10750 1.64401 A11 1.67265 0.00056 -0.00851 0.00021 -0.01088 1.66176 A12 2.02146 -0.00317 0.00400 -0.01251 -0.00908 2.01238 A13 1.87675 -0.01108 -0.00577 -0.10139 -0.11251 1.76424 A14 1.96395 0.00623 -0.00116 0.05778 0.06111 2.02506 A15 2.19492 -0.00194 -0.00158 -0.02365 -0.03100 2.16393 A16 1.54143 0.01127 0.01777 0.08678 0.10740 1.64883 A17 1.71234 -0.00032 -0.00907 -0.01072 -0.02300 1.68934 A18 2.01151 -0.00311 0.00344 -0.01032 -0.00692 2.00460 A19 1.89586 0.00348 0.00907 0.00806 0.01690 1.91276 A20 2.32138 0.00462 0.01368 0.03398 0.04487 2.36624 A21 2.03936 -0.00601 -0.01783 -0.02220 -0.04364 1.99572 A22 2.02790 -0.00587 0.00048 -0.06376 -0.06578 1.96212 A23 1.88881 0.00307 -0.00844 0.00173 -0.00834 1.88047 A24 1.91460 -0.01039 -0.01494 -0.08117 -0.09341 1.82119 A25 1.86095 -0.00300 -0.00722 -0.00404 -0.01176 1.84919 A26 1.92032 0.00684 0.00666 0.07854 0.07874 1.99907 A27 1.84105 0.01136 0.02697 0.08505 0.10971 1.95076 A28 1.86806 0.00291 -0.00880 0.00734 -0.00284 1.86522 A29 2.04251 -0.00663 -0.00140 -0.07001 -0.07324 1.96927 A30 1.93535 -0.01037 -0.01489 -0.08568 -0.09842 1.83693 A31 1.85097 -0.00197 -0.00469 0.00130 -0.00410 1.84686 A32 1.83347 0.01136 0.02693 0.08587 0.11050 1.94397 A33 1.91896 0.00711 0.00713 0.08098 0.08017 1.99913 A34 1.90130 0.00303 0.00874 0.00616 0.01471 1.91600 A35 2.31754 0.00485 0.01386 0.03509 0.04629 2.36384 A36 2.03856 -0.00591 -0.01793 -0.02226 -0.04360 1.99497 A37 1.90110 -0.00119 -0.00610 -0.00721 -0.01229 1.88881 A38 2.01543 -0.00350 0.00676 -0.04355 -0.03891 1.97651 A39 2.02578 -0.00523 -0.01129 -0.02030 -0.03253 1.99325 A40 1.70456 0.00805 0.01898 0.07977 0.09974 1.80430 A41 1.98567 0.00216 -0.00137 0.00248 -0.00104 1.98463 A42 1.78923 0.00543 -0.00739 0.01653 0.00966 1.79889 A43 1.89796 -0.00455 -0.00249 -0.01358 -0.01547 1.88249 A44 2.00989 -0.00377 0.00969 -0.04192 -0.03433 1.97556 A45 1.72342 0.00732 0.01661 0.07296 0.09054 1.81397 A46 2.01312 -0.00456 -0.01149 -0.01555 -0.02775 1.98537 A47 1.79166 0.00546 -0.00717 0.01571 0.00880 1.80046 A48 1.98403 0.00203 -0.00308 0.00076 -0.00371 1.98032 A49 1.90345 -0.00450 -0.00170 -0.01457 -0.01591 1.88754 D1 0.03385 -0.00080 -0.00093 -0.01142 -0.01240 0.02145 D2 -3.10219 0.00063 -0.00465 0.00819 0.00453 -3.09766 D3 3.13064 -0.00166 0.00296 -0.01945 -0.01649 3.11415 D4 -0.00541 -0.00023 -0.00075 0.00015 0.00045 -0.00497 D5 0.96467 0.00884 0.02310 0.09046 0.11037 1.07505 D6 -0.70395 -0.00129 0.00577 0.01620 0.02309 -0.68086 D7 2.95769 -0.00323 0.00324 -0.03486 -0.03078 2.92692 D8 -2.12505 0.00892 0.01587 0.09523 0.10867 -2.01637 D9 2.48952 -0.00121 -0.00146 0.02097 0.02139 2.51090 D10 -0.13203 -0.00315 -0.00399 -0.03009 -0.03248 -0.16451 D11 -1.02058 -0.00759 -0.02224 -0.07193 -0.09112 -1.11170 D12 0.64207 0.00252 -0.00388 -0.00046 -0.00500 0.63707 D13 -2.95217 0.00318 -0.00336 0.03323 0.02882 -2.92335 D14 2.11462 -0.00914 -0.01704 -0.09400 -0.10779 2.00683 D15 -2.50592 0.00098 0.00132 -0.02253 -0.02166 -2.52758 D16 0.18303 0.00163 0.00184 0.01116 0.01216 0.19519 D17 0.87620 0.00955 0.01790 0.05816 0.07173 0.94792 D18 2.94871 0.00503 0.00381 0.02128 0.02194 2.97065 D19 -1.11441 -0.00028 -0.00164 -0.00423 -0.00631 -1.12071 D20 -1.10878 0.00007 0.01415 -0.01695 -0.00279 -1.11157 D21 0.96374 -0.00445 0.00005 -0.05383 -0.05258 0.91116 D22 -3.09938 -0.00976 -0.00540 -0.07935 -0.08083 3.10298 D23 -3.12915 0.00216 0.00802 -0.01271 -0.00546 -3.13461 D24 -1.05664 -0.00236 -0.00607 -0.04958 -0.05525 -1.11188 D25 1.16343 -0.00766 -0.01152 -0.07510 -0.08350 1.07994 D26 -0.61026 -0.00260 -0.00165 0.01774 0.01605 -0.59421 D27 -2.99957 0.00450 0.00622 0.09177 0.09642 -2.90316 D28 1.27186 0.00697 0.00131 0.06723 0.06778 1.33964 D29 1.26760 -0.00892 0.00021 -0.04705 -0.04485 1.22275 D30 -1.12171 -0.00182 0.00808 0.02697 0.03551 -1.08620 D31 -3.13346 0.00065 0.00317 0.00244 0.00688 -3.12658 D32 2.93497 -0.00290 -0.00053 -0.00553 -0.00558 2.92938 D33 0.54566 0.00420 0.00734 0.06850 0.07478 0.62044 D34 -1.46610 0.00667 0.00242 0.04396 0.04615 -1.41995 D35 -2.94192 -0.00428 -0.00274 -0.01910 -0.01851 -2.96043 D36 -0.85032 -0.00973 -0.01869 -0.06521 -0.07909 -0.92940 D37 1.14996 -0.00005 0.00090 -0.00615 -0.00360 1.14637 D38 -0.96761 0.00487 0.00152 0.06007 0.06028 -0.90733 D39 1.12399 -0.00057 -0.01443 0.01397 -0.00030 1.12370 D40 3.12427 0.00911 0.00516 0.07302 0.07519 -3.08372 D41 1.04424 0.00334 0.00766 0.06174 0.06804 1.11228 D42 3.13585 -0.00210 -0.00829 0.01563 0.00746 -3.13988 D43 -1.14706 0.00758 0.01130 0.07469 0.08295 -1.06411 D44 0.66792 0.00126 0.00011 -0.03044 -0.02997 0.63795 D45 -1.22556 -0.00782 -0.00278 -0.07500 -0.07710 -1.30267 D46 3.03298 -0.00510 -0.00675 -0.09551 -0.10101 2.93197 D47 -1.22232 0.00783 -0.00096 0.03665 0.03394 -1.18838 D48 -3.11581 -0.00125 -0.00384 -0.00792 -0.01319 -3.12900 D49 1.14274 0.00148 -0.00782 -0.02842 -0.03710 1.10563 D50 -2.93578 0.00298 0.00092 0.00792 0.00886 -2.92692 D51 1.45391 -0.00610 -0.00196 -0.03664 -0.03827 1.41565 D52 -0.57073 -0.00338 -0.00594 -0.05715 -0.06217 -0.63291 D53 2.21047 -0.00337 -0.01593 -0.05595 -0.06980 2.14068 D54 0.10389 -0.00132 0.00050 -0.01439 -0.01291 0.09098 D55 -1.88431 -0.01638 -0.03025 -0.15019 -0.18330 -2.06760 D56 -1.19264 0.00575 0.00018 0.03540 0.03884 -1.15380 D57 2.98397 0.00779 0.01662 0.07696 0.09573 3.07970 D58 0.99577 -0.00726 -0.01414 -0.05884 -0.07466 0.92111 D59 -0.16207 0.00189 -0.00102 0.02364 0.02051 -0.14156 D60 -3.09013 -0.00709 -0.02049 -0.05968 -0.07576 3.11730 D61 -0.00971 0.00002 0.00021 0.00121 0.00155 -0.00816 D62 -2.20254 0.00741 0.01037 0.07976 0.09151 -2.11104 D63 2.04868 -0.00493 -0.00716 -0.05147 -0.05935 1.98933 D64 2.18376 -0.00710 -0.00964 -0.07763 -0.08832 2.09544 D65 -0.00907 0.00029 0.00052 0.00092 0.00164 -0.00743 D66 -2.04103 -0.01206 -0.01701 -0.13031 -0.14922 -2.19025 D67 -2.05786 0.00473 0.00713 0.05065 0.05872 -1.99914 D68 2.03250 0.01212 0.01729 0.12920 0.14868 2.18117 D69 0.00054 -0.00023 -0.00024 -0.00203 -0.00218 -0.00164 D70 -2.17042 0.00270 0.01481 0.04570 0.05832 -2.11209 D71 1.22853 -0.00601 -0.00066 -0.04294 -0.04692 1.18161 D72 -0.08875 0.00088 -0.00128 0.01296 0.01032 -0.07843 D73 -2.97299 -0.00783 -0.01676 -0.07568 -0.09492 -3.06791 D74 1.88472 0.01639 0.03044 0.15125 0.18511 2.06984 D75 -0.99951 0.00768 0.01497 0.06261 0.07987 -0.91964 D76 0.15678 -0.00180 0.00121 -0.02334 -0.01982 0.13695 D77 3.08754 0.00688 0.02012 0.05809 0.07408 -3.12157 D78 -0.02869 0.00051 0.00087 0.00574 0.00645 -0.02224 D79 1.82340 0.01067 0.01976 0.08394 0.10327 1.92667 D80 -2.40661 0.00963 0.01149 0.07653 0.08786 -2.31875 D81 2.37777 -0.00952 -0.01110 -0.07575 -0.08687 2.29090 D82 -2.05332 0.00064 0.00778 0.00245 0.00995 -2.04338 D83 -0.00015 -0.00041 -0.00048 -0.00496 -0.00546 -0.00561 D84 -1.85949 -0.01061 -0.01950 -0.08069 -0.09993 -1.95942 D85 -0.00740 -0.00045 -0.00061 -0.00249 -0.00311 -0.01051 D86 2.04578 -0.00149 -0.00887 -0.00990 -0.01853 2.02725 Item Value Threshold Converged? Maximum Force 0.027633 0.000450 NO RMS Force 0.007352 0.000300 NO Maximum Displacement 0.349507 0.001800 NO RMS Displacement 0.084861 0.001200 NO Predicted change in Energy=-4.852440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691361 2.488633 0.632224 2 6 0 0.682228 2.453368 -0.742254 3 6 0 -0.081981 1.477343 -1.416395 4 6 0 -0.043360 1.531805 1.362287 5 1 0 1.312226 3.238386 1.137542 6 1 0 1.292764 3.179507 -1.293140 7 6 0 0.187953 -1.548204 1.161969 8 6 0 0.935441 -0.331541 0.722058 9 6 0 0.925493 -0.360722 -0.748179 10 6 0 0.181882 -1.598683 -1.125513 11 8 0 -0.144637 -2.332633 0.035783 12 8 0 -0.085105 -2.174349 -2.180506 13 8 0 -0.077396 -2.074022 2.242958 14 6 0 -1.382791 1.116441 -0.804790 15 6 0 -1.363689 1.165323 0.806441 16 1 0 -1.841658 0.188098 -1.220081 17 1 0 -2.059775 1.997461 -1.082606 18 1 0 -2.023806 2.067320 1.047336 19 1 0 -1.818158 0.264524 1.283823 20 1 0 0.010139 1.256393 -2.492875 21 1 0 1.961298 -0.296180 -1.164181 22 1 0 1.974261 -0.252569 1.128289 23 1 0 0.063922 1.369220 2.447610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374961 0.000000 3 C 2.411972 1.411066 0.000000 4 C 1.410081 2.409326 2.779483 0.000000 5 H 1.096790 2.132319 3.401129 2.191014 0.000000 6 H 2.132140 1.097045 2.191456 3.398741 2.431473 7 C 4.102451 4.459031 3.984314 3.095171 4.916912 8 C 2.832142 3.156588 2.979964 2.200000 3.613720 9 C 3.174769 2.824592 2.200000 2.995731 4.081555 10 C 4.478322 4.100775 3.100995 4.004976 5.458602 11 O 4.929426 4.918827 4.077825 4.087022 5.862813 12 O 5.500705 4.906438 3.730781 5.127251 6.500744 13 O 4.899314 5.475928 5.099321 3.711971 5.601310 14 C 2.872286 2.460811 1.482031 2.581245 3.941880 15 C 2.450456 2.871113 2.584788 1.478696 3.401138 16 H 3.890975 3.424876 2.190241 3.421702 4.980927 17 H 3.278818 2.800406 2.072102 3.203165 4.223665 18 H 2.778841 3.267152 3.191978 2.075605 3.536756 19 H 3.415982 3.892038 3.431678 2.182215 4.320249 20 H 3.427642 2.224664 1.102776 3.865357 4.336318 21 H 3.548943 3.061708 2.717348 3.707185 4.267597 22 H 3.066937 3.534173 3.700830 2.703616 3.553188 23 H 2.223149 3.425334 3.868270 1.102665 2.601600 6 7 8 9 10 6 H 0.000000 7 C 5.440535 0.000000 8 C 4.064008 1.494165 0.000000 9 C 3.600707 2.367012 1.470561 0.000000 10 C 4.908488 2.288047 2.363687 1.492610 0.000000 11 O 5.849431 1.412175 2.375271 2.376596 1.412057 12 O 5.599081 3.411563 3.586410 2.522322 1.231131 13 O 6.479267 1.231029 2.524919 3.589998 3.411711 14 C 3.413696 3.665476 3.130833 2.741057 3.150074 15 C 3.939787 3.145984 2.744762 3.160065 3.709577 16 H 4.333413 3.578858 3.428441 2.860248 2.701156 17 H 3.561050 4.760477 4.201474 3.818991 4.237820 18 H 4.208851 4.239933 3.823282 4.221093 4.798532 19 H 4.981536 2.706532 2.872835 3.470964 3.643708 20 H 2.604392 4.610344 3.703176 2.548901 3.170274 21 H 3.541746 3.181712 2.147448 1.118085 2.205523 22 H 4.255221 2.206966 1.118216 2.152382 3.178721 23 H 4.333636 3.190552 2.574813 3.734712 4.646458 11 12 13 14 15 11 O 0.000000 12 O 2.222732 0.000000 13 O 2.223291 4.424609 0.000000 14 C 3.759748 3.795509 4.601292 0.000000 15 C 3.783609 4.659403 3.769813 1.612085 0.000000 16 H 3.288033 3.096619 4.496938 1.115728 2.300046 17 H 4.865004 4.744334 5.618379 1.145288 2.178414 18 H 4.890205 5.671797 4.729561 2.178403 1.143409 19 H 3.332192 4.577462 3.069038 2.297306 1.116187 20 H 4.393083 3.446250 5.790289 2.193051 3.575078 21 H 3.165757 2.957735 4.350356 3.647957 4.132175 22 H 3.163852 4.345383 2.961330 4.108623 3.640867 23 H 4.423135 5.830828 3.452213 3.568611 2.184739 16 17 18 19 20 16 H 0.000000 17 H 1.827640 0.000000 18 H 2.950565 2.131391 0.000000 19 H 2.505180 2.943032 1.829834 0.000000 20 H 2.488054 2.612008 4.162647 4.311604 0.000000 21 H 3.834074 4.629953 5.134003 4.537775 2.825408 22 H 4.502252 5.120951 4.623092 3.830668 4.387206 23 H 4.298633 4.167398 2.608969 2.473253 4.942066 21 22 23 21 H 0.000000 22 H 2.292922 0.000000 23 H 4.406657 2.831996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487335 0.655296 -0.717658 2 6 0 -2.463188 -0.719414 -0.707273 3 6 0 -1.503244 -1.400817 0.070742 4 6 0 -1.534954 1.378184 0.029825 5 1 0 -3.224366 1.166170 -1.349117 6 1 0 -3.185193 -1.264891 -1.327491 7 6 0 1.546259 1.153125 -0.158742 8 6 0 0.336573 0.722445 -0.922746 9 6 0 0.353861 -0.747972 -0.911578 10 6 0 1.578364 -1.134682 -0.150701 11 8 0 2.316986 0.020933 0.185295 12 8 0 2.141830 -2.194061 0.124812 13 8 0 2.076982 2.230058 0.113255 14 6 0 -1.155491 -0.791246 1.376080 15 6 0 -1.191223 0.820310 1.355406 16 1 0 -0.236932 -1.213631 1.847978 17 1 0 -2.047982 -1.061567 2.040964 18 1 0 -2.100309 1.068840 2.002847 19 1 0 -0.293009 1.290788 1.822030 20 1 0 -1.289654 -2.479089 -0.017714 21 1 0 0.300327 -1.164136 -1.947945 22 1 0 0.275226 1.128601 -1.962785 23 1 0 -1.362231 2.462103 -0.075801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548516 0.7627263 0.5910324 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 460.5884674957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000188 0.002183 0.000542 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.820083036803E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005672709 0.000317344 0.000954190 2 6 0.001339764 0.001843150 -0.002523255 3 6 0.013021015 -0.046416426 0.013226514 4 6 0.011141008 -0.043968381 -0.010017109 5 1 0.003541760 -0.001405454 0.004565109 6 1 0.003458648 -0.001933184 -0.004555959 7 6 0.000192775 -0.008481248 0.014788000 8 6 0.003002295 0.012859329 -0.017737890 9 6 0.003875389 0.013538333 0.020669431 10 6 -0.000816684 -0.009591775 -0.015381701 11 8 -0.004847253 0.014279300 -0.000128016 12 8 0.002466444 0.014266527 0.016747872 13 8 0.002508692 0.013614987 -0.017477540 14 6 -0.012949116 0.020744783 0.040633862 15 6 -0.015068008 0.013776925 -0.043449235 16 1 0.004845409 -0.000797432 0.005793934 17 1 -0.000257855 -0.011395608 -0.000068698 18 1 -0.000497332 -0.010779802 0.001080819 19 1 0.003861179 -0.000949816 -0.005908116 20 1 0.003332397 0.005107941 0.001591092 21 1 -0.016284435 0.010677930 -0.010269316 22 1 -0.016149152 0.010796962 0.009350752 23 1 0.004610353 0.003895616 -0.001884739 ------------------------------------------------------------------- Cartesian Forces: Max 0.046416426 RMS 0.014070873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043399319 RMS 0.007533269 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.82D-02 DEPred=-4.85D-02 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 8.4853D-01 2.3981D+00 Trust test= 7.88D-01 RLast= 7.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00548 0.00690 0.00714 0.00782 Eigenvalues --- 0.00904 0.01015 0.01418 0.01548 0.01684 Eigenvalues --- 0.01928 0.02009 0.02426 0.02759 0.02857 Eigenvalues --- 0.03105 0.03864 0.04045 0.04106 0.04655 Eigenvalues --- 0.05112 0.05242 0.05403 0.05797 0.06006 Eigenvalues --- 0.06295 0.07211 0.07377 0.08836 0.10146 Eigenvalues --- 0.10531 0.10973 0.12066 0.13441 0.14239 Eigenvalues --- 0.16372 0.17013 0.25212 0.28655 0.29888 Eigenvalues --- 0.30808 0.31282 0.34864 0.37722 0.38356 Eigenvalues --- 0.39171 0.39268 0.39919 0.40651 0.41291 Eigenvalues --- 0.41757 0.43479 0.43781 0.44806 0.45338 Eigenvalues --- 0.51326 0.55287 0.61285 0.69328 1.31115 Eigenvalues --- 1.399171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.15828674D-02 EMin= 1.58075736D-03 Quartic linear search produced a step of 0.43634. Iteration 1 RMS(Cart)= 0.09608813 RMS(Int)= 0.00711715 Iteration 2 RMS(Cart)= 0.00781266 RMS(Int)= 0.00392636 Iteration 3 RMS(Cart)= 0.00003063 RMS(Int)= 0.00392629 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00392629 Iteration 1 RMS(Cart)= 0.00014564 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001581 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59830 -0.00099 -0.00830 0.02326 0.01338 2.61168 R2 2.66467 0.00053 0.01197 0.00499 0.01585 2.68051 R3 2.07263 0.00315 -0.00306 0.01211 0.00904 2.08167 R4 2.66653 -0.00114 0.01146 -0.00235 0.00878 2.67531 R5 2.07311 0.00293 -0.00331 0.01102 0.00771 2.08082 R6 4.15740 -0.03869 0.00000 0.00000 0.00000 4.15740 R7 2.80063 0.00756 -0.02538 0.02790 0.00226 2.80290 R8 2.08394 -0.00230 0.00464 -0.01432 -0.00968 2.07426 R9 4.15740 -0.03958 0.00000 0.00000 0.00000 4.15740 R10 2.79433 0.01071 -0.02848 0.04777 0.01857 2.81290 R11 2.08373 -0.00198 0.00468 -0.01441 -0.00973 2.07400 R12 2.82356 -0.00956 -0.00600 -0.02749 -0.03219 2.79137 R13 2.66862 -0.00718 -0.00073 -0.01931 -0.02349 2.64513 R14 2.32631 -0.02170 0.00050 -0.03784 -0.03734 2.28897 R15 2.77896 -0.01669 0.01355 -0.07515 -0.05445 2.72451 R16 2.11312 -0.01084 0.00002 -0.05406 -0.05404 2.05908 R17 2.82062 -0.00851 -0.00882 -0.02449 -0.03219 2.78844 R18 2.11288 -0.01065 0.00008 -0.05380 -0.05371 2.05916 R19 2.66840 -0.00711 -0.00055 -0.01896 -0.02309 2.64531 R20 2.32650 -0.02156 0.00056 -0.03782 -0.03726 2.28924 R21 3.04640 -0.04340 0.09881 -0.32170 -0.22410 2.82230 R22 2.10842 -0.00349 0.00775 0.00061 0.00836 2.11678 R23 2.16428 -0.00860 0.00793 -0.02776 -0.01983 2.14445 R24 2.16073 -0.00799 0.00822 -0.02554 -0.01733 2.14341 R25 2.10929 -0.00333 0.00816 0.00029 0.00845 2.11773 A1 2.09059 -0.00582 -0.00154 -0.03996 -0.04510 2.04548 A2 2.07357 0.00664 0.04600 0.02273 0.07041 2.14398 A3 2.11797 -0.00085 -0.04448 0.01716 -0.02554 2.09243 A4 2.09315 -0.00541 -0.00240 -0.03776 -0.04298 2.05017 A5 2.07294 0.00652 0.04544 0.02219 0.06870 2.14164 A6 2.11687 -0.00113 -0.04313 0.01530 -0.02645 2.09042 A7 1.75664 -0.00333 -0.04779 -0.06338 -0.11854 1.63810 A8 2.03380 0.00401 0.02496 0.03306 0.06437 2.09817 A9 2.16483 -0.00511 -0.01542 -0.03444 -0.05663 2.10819 A10 1.64401 0.00299 0.04691 0.05486 0.10391 1.74792 A11 1.66176 0.00021 -0.00475 -0.01065 -0.01848 1.64328 A12 2.01238 0.00137 -0.00396 0.01239 0.00754 2.01992 A13 1.76424 -0.00323 -0.04909 -0.06356 -0.12085 1.64339 A14 2.02506 0.00363 0.02667 0.03269 0.06559 2.09065 A15 2.16393 -0.00483 -0.01353 -0.03258 -0.05545 2.10847 A16 1.64883 0.00275 0.04686 0.05293 0.10231 1.75114 A17 1.68934 -0.00052 -0.01004 -0.02228 -0.03645 1.65289 A18 2.00460 0.00195 -0.00302 0.01893 0.01598 2.02057 A19 1.91276 -0.00003 0.00738 -0.01093 -0.00149 1.91127 A20 2.36624 -0.00327 0.01958 -0.01060 0.00372 2.36996 A21 1.99572 0.00394 -0.01904 0.03035 0.00604 2.00177 A22 1.96212 -0.00750 -0.02870 -0.08718 -0.11852 1.84361 A23 1.88047 0.00145 -0.00364 -0.01481 -0.02211 1.85836 A24 1.82119 -0.00492 -0.04076 -0.04758 -0.08143 1.73976 A25 1.84919 0.00128 -0.00513 0.01159 0.00386 1.85305 A26 1.99907 0.00276 0.03436 0.05905 0.07581 2.07487 A27 1.95076 0.00692 0.04787 0.07517 0.11517 2.06593 A28 1.86522 0.00175 -0.00124 -0.00540 -0.00986 1.85535 A29 1.96927 -0.00780 -0.03196 -0.09134 -0.12516 1.84412 A30 1.83693 -0.00512 -0.04295 -0.05454 -0.09165 1.74528 A31 1.84686 0.00133 -0.00179 0.01151 0.00752 1.85439 A32 1.94397 0.00705 0.04821 0.07724 0.11779 2.06176 A33 1.99913 0.00297 0.03498 0.06091 0.07587 2.07500 A34 1.91600 -0.00056 0.00642 -0.01238 -0.00403 1.91197 A35 2.36384 -0.00292 0.02020 -0.00999 0.00522 2.36906 A36 1.99497 0.00409 -0.01902 0.03099 0.00697 2.00194 A37 1.88881 -0.00189 -0.00536 0.00277 -0.00246 1.88635 A38 1.97651 0.00232 -0.01698 0.02870 0.00777 1.98428 A39 1.99325 -0.00160 -0.01420 -0.05876 -0.07348 1.91977 A40 1.80430 0.00389 0.04352 -0.00051 0.04122 1.84553 A41 1.98463 -0.00439 -0.00045 -0.00820 -0.01058 1.97405 A42 1.79889 0.00146 0.00422 0.07793 0.08072 1.87961 A43 1.88249 -0.00058 -0.00675 -0.02623 -0.03204 1.85045 A44 1.97556 0.00116 -0.01498 0.02446 0.00556 1.98112 A45 1.81397 0.00377 0.03951 -0.00601 0.03210 1.84607 A46 1.98537 -0.00077 -0.01211 -0.05281 -0.06534 1.92003 A47 1.80046 0.00157 0.00384 0.08002 0.08284 1.88330 A48 1.98032 -0.00399 -0.00162 -0.00618 -0.00893 1.97138 A49 1.88754 -0.00083 -0.00694 -0.02846 -0.03503 1.85250 D1 0.02145 -0.00049 -0.00541 -0.00967 -0.01462 0.00683 D2 -3.09766 0.00090 0.00198 0.00392 0.01015 -3.08751 D3 3.11415 -0.00124 -0.00719 -0.01073 -0.02061 3.09354 D4 -0.00497 0.00015 0.00019 0.00286 0.00416 -0.00081 D5 1.07505 0.00376 0.04816 0.08827 0.12723 1.20228 D6 -0.68086 0.00127 0.01007 0.05180 0.06086 -0.62000 D7 2.92692 -0.00128 -0.01343 -0.00121 -0.01430 2.91262 D8 -2.01637 0.00431 0.04742 0.08925 0.13025 -1.88613 D9 2.51090 0.00182 0.00933 0.05278 0.06387 2.57478 D10 -0.16451 -0.00072 -0.01417 -0.00023 -0.01128 -0.17579 D11 -1.11170 -0.00286 -0.03976 -0.07188 -0.10257 -1.21427 D12 0.63707 -0.00009 -0.00218 -0.03366 -0.03446 0.60262 D13 -2.92335 0.00117 0.01258 0.00092 0.01329 -2.91006 D14 2.00683 -0.00419 -0.04703 -0.08576 -0.12531 1.88152 D15 -2.52758 -0.00142 -0.00945 -0.04754 -0.05720 -2.58478 D16 0.19519 -0.00016 0.00531 -0.01296 -0.00945 0.18574 D17 0.94792 0.00748 0.03130 0.08097 0.10517 1.05309 D18 2.97065 0.00594 0.00957 0.04215 0.04819 3.01884 D19 -1.12071 0.00108 -0.00275 0.02178 0.02021 -1.10051 D20 -1.11157 0.00318 -0.00122 0.04457 0.04175 -1.06982 D21 0.91116 0.00165 -0.02294 0.00575 -0.01523 0.89593 D22 3.10298 -0.00322 -0.03527 -0.01462 -0.04322 3.05976 D23 -3.13461 0.00136 -0.00238 0.02586 0.02136 -3.11325 D24 -1.11188 -0.00017 -0.02411 -0.01296 -0.03562 -1.14751 D25 1.07994 -0.00504 -0.03643 -0.03334 -0.06361 1.01633 D26 -0.59421 -0.00257 0.00700 0.01086 0.01852 -0.57570 D27 -2.90316 0.00319 0.04207 0.05246 0.09343 -2.80973 D28 1.33964 0.00225 0.02958 0.11341 0.14305 1.48270 D29 1.22275 -0.00394 -0.01957 -0.02522 -0.04330 1.17945 D30 -1.08620 0.00182 0.01550 0.01639 0.03161 -1.05458 D31 -3.12658 0.00087 0.00300 0.07733 0.08124 -3.04534 D32 2.92938 -0.00206 -0.00244 -0.00865 -0.01039 2.91899 D33 0.62044 0.00370 0.03263 0.03295 0.06452 0.68496 D34 -1.41995 0.00276 0.02014 0.09389 0.11415 -1.30580 D35 -2.96043 -0.00562 -0.00808 -0.04066 -0.04528 -3.00571 D36 -0.92940 -0.00736 -0.03451 -0.08466 -0.11100 -1.04040 D37 1.14637 -0.00122 -0.00157 -0.02928 -0.02988 1.11649 D38 -0.90733 -0.00175 0.02630 -0.00503 0.01872 -0.88861 D39 1.12370 -0.00350 -0.00013 -0.04903 -0.04700 1.07670 D40 -3.08372 0.00265 0.03281 0.00635 0.03412 -3.04960 D41 1.11228 0.00063 0.02969 0.02001 0.04613 1.15841 D42 -3.13988 -0.00112 0.00325 -0.02399 -0.01959 3.12372 D43 -1.06411 0.00503 0.03619 0.03139 0.06153 -1.00258 D44 0.63795 0.00180 -0.01308 -0.01952 -0.03353 0.60442 D45 -1.30267 -0.00264 -0.03364 -0.12043 -0.15443 -1.45709 D46 2.93197 -0.00361 -0.04407 -0.05560 -0.09944 2.83253 D47 -1.18838 0.00327 0.01481 0.01784 0.03155 -1.15683 D48 -3.12900 -0.00118 -0.00576 -0.08307 -0.08934 3.06484 D49 1.10563 -0.00214 -0.01619 -0.01824 -0.03435 1.07128 D50 -2.92692 0.00221 0.00387 0.01409 0.01771 -2.90921 D51 1.41565 -0.00224 -0.01670 -0.08682 -0.10318 1.31247 D52 -0.63291 -0.00320 -0.02713 -0.02199 -0.04819 -0.68110 D53 2.14068 -0.00198 -0.03046 -0.06744 -0.09541 2.04527 D54 0.09098 -0.00050 -0.00563 -0.00992 -0.01473 0.07625 D55 -2.06760 -0.01207 -0.07998 -0.15264 -0.23793 -2.30554 D56 -1.15380 0.00422 0.01695 0.01452 0.03469 -1.11910 D57 3.07970 0.00570 0.04177 0.07203 0.11537 -3.08812 D58 0.92111 -0.00587 -0.03258 -0.07069 -0.10783 0.81328 D59 -0.14156 0.00094 0.00895 0.01650 0.02364 -0.11792 D60 3.11730 -0.00320 -0.03306 -0.04327 -0.07615 3.04115 D61 -0.00816 -0.00003 0.00068 0.00077 0.00151 -0.00665 D62 -2.11104 0.00745 0.03993 0.10364 0.14575 -1.96529 D63 1.98933 -0.00152 -0.02590 -0.02768 -0.05533 1.93400 D64 2.09544 -0.00737 -0.03854 -0.10283 -0.14332 1.95213 D65 -0.00743 0.00011 0.00071 0.00003 0.00093 -0.00651 D66 -2.19025 -0.00885 -0.06511 -0.13129 -0.20016 -2.39041 D67 -1.99914 0.00136 0.02562 0.02669 0.05448 -1.94465 D68 2.18117 0.00884 0.06487 0.12955 0.19873 2.37990 D69 -0.00164 -0.00013 -0.00095 -0.00177 -0.00236 -0.00400 D70 -2.11209 0.00151 0.02545 0.05741 0.08045 -2.03164 D71 1.18161 -0.00450 -0.02047 -0.02307 -0.04687 1.13475 D72 -0.07843 0.00032 0.00450 0.00984 0.01321 -0.06522 D73 -3.06791 -0.00568 -0.04142 -0.07065 -0.11411 3.10117 D74 2.06984 0.01214 0.08077 0.15503 0.24200 2.31183 D75 -0.91964 0.00613 0.03485 0.07455 0.11468 -0.80496 D76 0.13695 -0.00090 -0.00865 -0.01650 -0.02320 0.11375 D77 -3.12157 0.00314 0.03233 0.04233 0.07467 -3.04689 D78 -0.02224 0.00032 0.00281 0.00314 0.00575 -0.01649 D79 1.92667 0.00609 0.04506 0.05076 0.09670 2.02337 D80 -2.31875 0.00413 0.03834 0.06221 0.10108 -2.21767 D81 2.29090 -0.00407 -0.03791 -0.06298 -0.10161 2.18929 D82 -2.04338 0.00170 0.00434 -0.01536 -0.01066 -2.05404 D83 -0.00561 -0.00026 -0.00238 -0.00391 -0.00628 -0.01189 D84 -1.95942 -0.00597 -0.04360 -0.05093 -0.09568 -2.05511 D85 -0.01051 -0.00020 -0.00136 -0.00330 -0.00474 -0.01525 D86 2.02725 -0.00216 -0.00808 0.00814 -0.00036 2.02689 Item Value Threshold Converged? Maximum Force 0.041872 0.000450 NO RMS Force 0.006137 0.000300 NO Maximum Displacement 0.382580 0.001800 NO RMS Displacement 0.099795 0.001200 NO Predicted change in Energy=-3.964771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762994 2.385729 0.635008 2 6 0 0.745037 2.353001 -0.746530 3 6 0 -0.131688 1.430360 -1.366477 4 6 0 -0.094373 1.483999 1.316073 5 1 0 1.441856 3.036779 1.208372 6 1 0 1.408629 2.977054 -1.365138 7 6 0 0.230127 -1.455576 1.152660 8 6 0 1.040737 -0.301548 0.713288 9 6 0 1.027564 -0.327109 -0.728171 10 6 0 0.218158 -1.499348 -1.112942 11 8 0 -0.165963 -2.200803 0.035953 12 8 0 -0.158804 -1.989114 -2.154841 13 8 0 -0.141036 -1.901299 2.216022 14 6 0 -1.443324 1.116538 -0.749148 15 6 0 -1.429137 1.157654 0.743713 16 1 0 -1.838269 0.151584 -1.158567 17 1 0 -2.154364 1.924130 -1.109676 18 1 0 -2.119882 1.993647 1.076114 19 1 0 -1.827702 0.220046 1.210518 20 1 0 -0.041312 1.201009 -2.436090 21 1 0 1.963035 -0.137814 -1.253931 22 1 0 1.984276 -0.098171 1.218899 23 1 0 0.020052 1.304175 2.392693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382042 0.000000 3 C 2.391470 1.415714 0.000000 4 C 1.418466 2.390419 2.683345 0.000000 5 H 1.101575 2.185121 3.418549 2.186945 0.000000 6 H 2.183368 1.101123 2.182852 3.417180 2.574418 7 C 3.912485 4.286877 3.847803 2.961943 4.653241 8 C 2.702726 3.043869 2.949493 2.200000 3.398593 9 C 3.047581 2.695024 2.200000 2.952591 3.903535 10 C 4.294881 3.905439 2.961395 3.859812 5.240456 11 O 4.717850 4.709494 3.892728 3.901487 5.602849 12 O 5.269936 4.653411 3.509281 4.910591 6.255631 13 O 4.657842 5.259364 4.892273 3.503188 5.282568 14 C 2.897339 2.513517 1.483229 2.493959 3.980387 15 C 2.515040 2.894255 2.492117 1.488520 3.462604 16 H 3.869740 3.418988 2.142642 3.307619 4.968498 17 H 3.430447 2.953358 2.097849 3.212714 4.420875 18 H 2.942665 3.414517 3.199447 2.102382 3.713705 19 H 3.425362 3.872793 3.313945 2.147824 4.315554 20 H 3.388527 2.190900 1.097653 3.763193 4.341883 21 H 3.372901 2.818712 2.619103 3.669895 4.051247 22 H 2.828820 3.377406 3.673946 2.614094 3.181547 23 H 2.193440 3.388268 3.764346 1.097515 2.534968 6 7 8 9 10 6 H 0.000000 7 C 5.232245 0.000000 8 C 3.899286 1.477131 0.000000 9 C 3.386508 2.333853 1.441746 0.000000 10 C 4.638857 2.266056 2.333768 1.475578 0.000000 11 O 5.590403 1.399744 2.349910 2.349281 1.399839 12 O 5.267191 3.372757 3.537363 2.491007 1.211414 13 O 6.246959 1.211269 2.492790 3.537227 3.372327 14 C 3.460433 3.610136 3.212514 2.861791 3.120213 15 C 3.976228 3.122398 2.868880 3.225887 3.635988 16 H 4.309095 3.493279 3.463790 2.937242 2.637527 17 H 3.724087 4.714485 4.299477 3.916413 4.165222 18 H 4.401953 4.174392 3.922891 4.306713 4.739136 19 H 4.970809 2.654378 2.957573 3.494345 3.541232 20 H 2.530534 4.473282 3.653367 2.528760 3.018273 21 H 3.165776 3.245173 2.178852 1.089661 2.217712 22 H 4.057786 2.219003 1.089620 2.181466 3.243447 23 H 4.341424 3.032827 2.537822 3.662781 4.493157 11 12 13 14 15 11 O 0.000000 12 O 2.201009 0.000000 13 O 2.200688 4.371781 0.000000 14 C 3.640438 3.642944 4.426684 0.000000 15 C 3.657290 4.462904 3.630991 1.493494 0.000000 16 H 3.123653 2.897542 4.299160 1.120153 2.190487 17 H 4.720305 4.515319 5.454142 1.134796 2.132718 18 H 4.742694 5.490654 4.515067 2.135095 1.134241 19 H 3.162513 4.357895 2.890672 2.189003 1.120656 20 H 4.207001 3.204651 5.592532 2.195119 3.469739 21 H 3.233011 2.956544 4.424655 3.664899 4.144352 22 H 3.231710 4.421603 2.960148 4.134872 3.668009 23 H 4.227729 5.617633 3.214378 3.471000 2.200171 16 17 18 19 20 16 H 0.000000 17 H 1.801173 0.000000 18 H 2.909691 2.187167 0.000000 19 H 2.370097 2.897224 1.802524 0.000000 20 H 2.441806 2.597550 4.157440 4.177467 0.000000 21 H 3.813497 4.607103 5.161633 4.535556 2.684651 22 H 4.508500 5.161424 4.608710 3.825247 4.376050 23 H 4.170523 4.168814 2.605393 2.446849 4.830274 21 22 23 21 H 0.000000 22 H 2.473239 0.000000 23 H 4.376343 2.683755 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351976 0.669065 -0.771106 2 6 0 -2.336142 -0.712815 -0.757093 3 6 0 -1.427505 -1.346504 0.124420 4 6 0 -1.448322 1.336598 0.094837 5 1 0 -2.991056 1.252292 -1.452934 6 1 0 -2.962801 -1.321841 -1.427064 7 6 0 1.491341 1.138425 -0.208828 8 6 0 0.338007 0.715496 -1.029112 9 6 0 0.345982 -0.726201 -1.020118 10 6 0 1.507535 -1.127566 -0.203399 11 8 0 2.220059 0.011585 0.189275 12 8 0 1.981864 -2.176444 0.173950 13 8 0 1.947214 2.195197 0.168776 14 6 0 -1.115786 -0.736891 1.440160 15 6 0 -1.138684 0.756394 1.430194 16 1 0 -0.158774 -1.159166 1.840852 17 1 0 -1.932854 -1.089665 2.144229 18 1 0 -1.975595 1.096900 2.115861 19 1 0 -0.198411 1.210597 1.836960 20 1 0 -1.210495 -2.418555 0.032472 21 1 0 0.157146 -1.246870 -1.958524 22 1 0 0.147662 1.226311 -1.972567 23 1 0 -1.254621 2.411284 -0.015022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417725 0.8172931 0.6425191 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3834136597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001654 -0.000249 0.002042 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.363506906069E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010947411 -0.004749495 0.007679309 2 6 -0.010238915 -0.002072903 -0.006227010 3 6 0.025077693 -0.017785326 0.004707025 4 6 0.022169678 -0.016204053 -0.006994509 5 1 0.001523827 -0.003699792 -0.002616650 6 1 0.001951830 -0.003252886 0.002461984 7 6 0.002431235 0.005657148 -0.004274225 8 6 -0.003456527 0.015701934 -0.015088865 9 6 -0.001687096 0.016487331 0.015658234 10 6 0.001674651 0.005140610 0.003687608 11 8 -0.009580335 -0.005251317 0.000071242 12 8 -0.006241674 -0.007142849 -0.023896324 13 8 -0.006001003 -0.006180238 0.024419815 14 6 -0.004308616 0.006456562 -0.018995903 15 6 0.000089101 0.006718972 0.020218963 16 1 0.000356921 -0.003284908 0.002292390 17 1 -0.000125247 -0.003095926 -0.001337038 18 1 0.000056436 -0.003000016 0.001404025 19 1 0.000565238 -0.002875235 -0.002064258 20 1 0.000382692 0.002805554 -0.003376770 21 1 -0.002233983 0.008430021 -0.009953586 22 1 -0.002024869 0.008690595 0.009405964 23 1 0.000566372 0.002506219 0.002818577 ------------------------------------------------------------------- Cartesian Forces: Max 0.025077693 RMS 0.009342543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025551022 RMS 0.005260734 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.81D-02 DEPred=-3.96D-02 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-01 DXNew= 1.4270D+00 2.7854D+00 Trust test= 7.10D-01 RLast= 9.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00553 0.00683 0.00707 0.00900 Eigenvalues --- 0.00906 0.01080 0.01404 0.01526 0.01895 Eigenvalues --- 0.01957 0.02011 0.02341 0.02755 0.02953 Eigenvalues --- 0.03036 0.03812 0.03913 0.04001 0.04645 Eigenvalues --- 0.05028 0.05141 0.05235 0.05710 0.06183 Eigenvalues --- 0.06564 0.07254 0.07284 0.08716 0.10096 Eigenvalues --- 0.10590 0.10701 0.11698 0.13068 0.14145 Eigenvalues --- 0.15866 0.16643 0.27166 0.29422 0.30109 Eigenvalues --- 0.31183 0.31350 0.34688 0.37678 0.38358 Eigenvalues --- 0.39165 0.39267 0.40183 0.40659 0.41248 Eigenvalues --- 0.41936 0.43597 0.43797 0.44623 0.45216 Eigenvalues --- 0.51011 0.55082 0.61190 0.70648 1.36879 Eigenvalues --- 1.399151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58299935D-02 EMin= 1.58371199D-03 Quartic linear search produced a step of 0.05722. Iteration 1 RMS(Cart)= 0.05032745 RMS(Int)= 0.00231428 Iteration 2 RMS(Cart)= 0.00198404 RMS(Int)= 0.00141161 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00141161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141161 Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 0.00451 0.00077 0.03406 0.03528 2.64696 R2 2.68051 -0.01078 0.00091 -0.04804 -0.04698 2.63353 R3 2.08167 -0.00261 0.00052 -0.00570 -0.00518 2.07649 R4 2.67531 -0.00883 0.00050 -0.04151 -0.04074 2.63457 R5 2.08082 -0.00205 0.00044 -0.00488 -0.00444 2.07638 R6 4.15740 -0.02426 0.00000 0.00000 0.00000 4.15740 R7 2.80290 0.00287 0.00013 0.02281 0.02305 2.82595 R8 2.07426 0.00274 -0.00055 0.00571 0.00515 2.07942 R9 4.15740 -0.02455 0.00000 0.00000 0.00000 4.15740 R10 2.81290 -0.00064 0.00106 0.01361 0.01466 2.82755 R11 2.07400 0.00241 -0.00056 0.00600 0.00545 2.07945 R12 2.79137 0.00941 -0.00184 0.01409 0.01259 2.80396 R13 2.64513 0.01353 -0.00134 0.01349 0.01115 2.65629 R14 2.28897 0.02555 -0.00214 0.01327 0.01113 2.30010 R15 2.72451 -0.00096 -0.00312 -0.05030 -0.05278 2.67173 R16 2.05908 0.00423 -0.00309 0.00066 -0.00244 2.05665 R17 2.78844 0.01029 -0.00184 0.01760 0.01612 2.80456 R18 2.05916 0.00435 -0.00307 0.00033 -0.00274 2.05642 R19 2.64531 0.01337 -0.00132 0.01257 0.01027 2.65558 R20 2.28924 0.02538 -0.00213 0.01300 0.01087 2.30011 R21 2.82230 0.01809 -0.01282 0.08820 0.07550 2.89780 R22 2.11678 0.00187 0.00048 0.00266 0.00314 2.11992 R23 2.14445 -0.00170 -0.00113 -0.01368 -0.01482 2.12964 R24 2.14341 -0.00183 -0.00099 -0.01221 -0.01320 2.13020 R25 2.11773 0.00134 0.00048 0.00186 0.00234 2.12008 A1 2.04548 0.00322 -0.00258 0.02139 0.01883 2.06431 A2 2.14398 -0.00314 0.00403 -0.01143 -0.00853 2.13545 A3 2.09243 -0.00022 -0.00146 -0.01331 -0.01583 2.07659 A4 2.05017 0.00193 -0.00246 0.01697 0.01448 2.06465 A5 2.14164 -0.00254 0.00393 -0.00888 -0.00631 2.13533 A6 2.09042 0.00047 -0.00151 -0.01123 -0.01402 2.07640 A7 1.63810 -0.00154 -0.00678 0.00356 -0.00374 1.63435 A8 2.09817 -0.00100 0.00368 -0.01585 -0.01196 2.08621 A9 2.10819 0.00088 -0.00324 -0.00098 -0.00455 2.10364 A10 1.74792 -0.00074 0.00595 -0.02235 -0.01639 1.73153 A11 1.64328 0.00207 -0.00106 0.01495 0.01386 1.65714 A12 2.01992 0.00023 0.00043 0.01817 0.01867 2.03859 A13 1.64339 -0.00164 -0.00691 0.00248 -0.00496 1.63844 A14 2.09065 -0.00035 0.00375 -0.01190 -0.00807 2.08258 A15 2.10847 0.00068 -0.00317 -0.00239 -0.00602 2.10245 A16 1.75114 -0.00048 0.00585 -0.02393 -0.01811 1.73304 A17 1.65289 0.00175 -0.00209 0.00699 0.00495 1.65784 A18 2.02057 -0.00015 0.00091 0.01957 0.02057 2.04114 A19 1.91127 -0.00323 -0.00009 -0.00735 -0.00687 1.90440 A20 2.36996 -0.00318 0.00021 -0.02509 -0.02569 2.34427 A21 2.00177 0.00644 0.00035 0.03306 0.03255 2.03432 A22 1.84361 -0.00526 -0.00678 -0.04177 -0.04866 1.79495 A23 1.85836 0.00288 -0.00127 0.01475 0.01322 1.87157 A24 1.73976 -0.00371 -0.00466 -0.10669 -0.10933 1.63042 A25 1.85305 0.00339 0.00022 0.01167 0.01122 1.86427 A26 2.07487 0.00078 0.00434 0.02530 0.01971 2.09459 A27 2.06593 0.00064 0.00659 0.07097 0.07445 2.14039 A28 1.85535 0.00276 -0.00056 0.01896 0.01829 1.87364 A29 1.84412 -0.00522 -0.00716 -0.04487 -0.05211 1.79201 A30 1.74528 -0.00379 -0.00524 -0.11130 -0.11479 1.63049 A31 1.85439 0.00322 0.00043 0.01060 0.01035 1.86473 A32 2.06176 0.00089 0.00674 0.07555 0.07937 2.14113 A33 2.07500 0.00086 0.00434 0.02529 0.01874 2.09374 A34 1.91197 -0.00349 -0.00023 -0.00817 -0.00780 1.90416 A35 2.36906 -0.00291 0.00030 -0.02498 -0.02550 2.34355 A36 2.00194 0.00643 0.00040 0.03383 0.03337 2.03531 A37 1.88635 0.00030 -0.00014 -0.00187 -0.00265 1.88369 A38 1.98428 -0.00275 0.00044 -0.00588 -0.00570 1.97858 A39 1.91977 0.00156 -0.00420 0.01039 0.00518 1.92495 A40 1.84553 0.00127 0.00236 0.02861 0.03064 1.87617 A41 1.97405 -0.00128 -0.00061 -0.04634 -0.04714 1.92691 A42 1.87961 0.00202 0.00462 0.00267 0.00702 1.88663 A43 1.85045 -0.00048 -0.00183 0.01757 0.01560 1.86604 A44 1.98112 -0.00162 0.00032 -0.00130 -0.00120 1.97992 A45 1.84607 0.00082 0.00184 0.02597 0.02747 1.87354 A46 1.92003 0.00104 -0.00374 0.01236 0.00804 1.92807 A47 1.88330 0.00165 0.00474 -0.00319 0.00132 1.88462 A48 1.97138 -0.00135 -0.00051 -0.04392 -0.04455 1.92684 A49 1.85250 -0.00028 -0.00200 0.01582 0.01349 1.86600 D1 0.00683 -0.00027 -0.00084 -0.00477 -0.00562 0.00122 D2 -3.08751 0.00300 0.00058 0.07263 0.07362 -3.01389 D3 3.09354 -0.00327 -0.00118 -0.07585 -0.07741 3.01613 D4 -0.00081 0.00000 0.00024 0.00154 0.00182 0.00102 D5 1.20228 -0.00283 0.00728 -0.02227 -0.01558 1.18670 D6 -0.62000 -0.00119 0.00348 0.00694 0.01025 -0.60975 D7 2.91262 -0.00168 -0.00082 -0.01292 -0.01372 2.89890 D8 -1.88613 0.00018 0.00745 0.04659 0.05355 -1.83258 D9 2.57478 0.00182 0.00365 0.07581 0.07938 2.65416 D10 -0.17579 0.00133 -0.00065 0.05595 0.05541 -0.12038 D11 -1.21427 0.00326 -0.00587 0.03067 0.02526 -1.18901 D12 0.60262 0.00122 -0.00197 0.00314 0.00136 0.60397 D13 -2.91006 0.00164 0.00076 0.01111 0.01196 -2.89810 D14 1.88152 0.00000 -0.00717 -0.04431 -0.05105 1.83047 D15 -2.58478 -0.00203 -0.00327 -0.07184 -0.07496 -2.65974 D16 0.18574 -0.00162 -0.00054 -0.06387 -0.06436 0.12138 D17 1.05309 -0.00295 0.00602 -0.02637 -0.02086 1.03224 D18 3.01884 -0.00042 0.00276 -0.02583 -0.02451 2.99433 D19 -1.10051 -0.00329 0.00116 -0.06654 -0.06335 -1.16386 D20 -1.06982 -0.00139 0.00239 -0.00665 -0.00469 -1.07451 D21 0.89593 0.00114 -0.00087 -0.00611 -0.00834 0.88758 D22 3.05976 -0.00173 -0.00247 -0.04682 -0.04719 3.01258 D23 -3.11325 -0.00200 0.00122 -0.02507 -0.02423 -3.13748 D24 -1.14751 0.00053 -0.00204 -0.02453 -0.02788 -1.17539 D25 1.01633 -0.00234 -0.00364 -0.06523 -0.06673 0.94961 D26 -0.57570 0.00031 0.00106 0.00312 0.00421 -0.57149 D27 -2.80973 0.00293 0.00535 0.06196 0.06746 -2.74227 D28 1.48270 0.00209 0.00819 0.02162 0.02978 1.51248 D29 1.17945 -0.00228 -0.00248 -0.01122 -0.01358 1.16587 D30 -1.05458 0.00035 0.00181 0.04762 0.04967 -1.00491 D31 -3.04534 -0.00050 0.00465 0.00728 0.01200 -3.03334 D32 2.91899 -0.00024 -0.00059 -0.00099 -0.00155 2.91744 D33 0.68496 0.00239 0.00369 0.05786 0.06169 0.74665 D34 -1.30580 0.00154 0.00653 0.01751 0.02402 -1.28178 D35 -3.00571 0.00003 -0.00259 0.02428 0.02291 -2.98280 D36 -1.04040 0.00278 -0.00635 0.02546 0.01967 -1.02073 D37 1.11649 0.00291 -0.00171 0.06072 0.05742 1.17391 D38 -0.88861 -0.00084 0.00107 0.00791 0.01002 -0.87859 D39 1.07670 0.00190 -0.00269 0.00909 0.00678 1.08348 D40 -3.04960 0.00204 0.00195 0.04435 0.04453 -3.00507 D41 1.15841 -0.00066 0.00264 0.02540 0.02904 1.18745 D42 3.12372 0.00209 -0.00112 0.02659 0.02581 -3.13366 D43 -1.00258 0.00222 0.00352 0.06184 0.06356 -0.93902 D44 0.60442 -0.00044 -0.00192 -0.01587 -0.01784 0.58658 D45 -1.45709 -0.00209 -0.00884 -0.02798 -0.03684 -1.49393 D46 2.83253 -0.00269 -0.00569 -0.06593 -0.07183 2.76070 D47 -1.15683 0.00191 0.00181 -0.00051 0.00129 -1.15554 D48 3.06484 0.00026 -0.00511 -0.01261 -0.01771 3.04713 D49 1.07128 -0.00034 -0.00197 -0.05056 -0.05270 1.01858 D50 -2.90921 0.00021 0.00101 -0.00132 -0.00019 -2.90940 D51 1.31247 -0.00144 -0.00590 -0.01343 -0.01919 1.29328 D52 -0.68110 -0.00204 -0.00276 -0.05137 -0.05418 -0.73528 D53 2.04527 0.00144 -0.00546 -0.02041 -0.02640 2.01886 D54 0.07625 -0.00096 -0.00084 -0.02392 -0.02484 0.05142 D55 -2.30554 -0.00647 -0.01361 -0.16997 -0.18431 -2.48985 D56 -1.11910 0.00352 0.00199 0.01779 0.01927 -1.09983 D57 -3.08812 0.00111 0.00660 0.01429 0.02084 -3.06728 D58 0.81328 -0.00439 -0.00617 -0.13177 -0.13864 0.67464 D59 -0.11792 0.00155 0.00135 0.03760 0.03887 -0.07905 D60 3.04115 0.00006 -0.00436 0.00899 0.00308 3.04423 D61 -0.00665 0.00002 0.00009 -0.00008 0.00002 -0.00663 D62 -1.96529 0.00331 0.00834 0.03772 0.04651 -1.91877 D63 1.93400 -0.00236 -0.00317 -0.08658 -0.09158 1.84242 D64 1.95213 -0.00320 -0.00820 -0.03575 -0.04438 1.90774 D65 -0.00651 0.00010 0.00005 0.00205 0.00211 -0.00440 D66 -2.39041 -0.00557 -0.01145 -0.12225 -0.13598 -2.52639 D67 -1.94465 0.00233 0.00312 0.08602 0.09099 -1.85366 D68 2.37990 0.00563 0.01137 0.12382 0.13748 2.51738 D69 -0.00400 -0.00004 -0.00013 -0.00048 -0.00060 -0.00460 D70 -2.03164 -0.00145 0.00460 0.01397 0.01899 -2.01265 D71 1.13475 -0.00351 -0.00268 -0.02424 -0.02650 1.10824 D72 -0.06522 0.00077 0.00076 0.02039 0.02124 -0.04398 D73 3.10117 -0.00130 -0.00653 -0.01782 -0.02425 3.07692 D74 2.31183 0.00652 0.01385 0.17177 0.18631 2.49815 D75 -0.80496 0.00445 0.00656 0.13355 0.14082 -0.66414 D76 0.11375 -0.00147 -0.00133 -0.03622 -0.03749 0.07626 D77 -3.04689 0.00000 0.00427 -0.00765 -0.00187 -3.04876 D78 -0.01649 0.00015 0.00033 0.00683 0.00715 -0.00934 D79 2.02337 0.00130 0.00553 0.03610 0.04144 2.06481 D80 -2.21767 0.00123 0.00578 0.02812 0.03354 -2.18413 D81 2.18929 -0.00112 -0.00581 -0.02360 -0.02891 2.16038 D82 -2.05404 0.00002 -0.00061 0.00567 0.00538 -2.04866 D83 -0.01189 -0.00005 -0.00036 -0.00231 -0.00252 -0.01441 D84 -2.05511 -0.00114 -0.00547 -0.02686 -0.03220 -2.08731 D85 -0.01525 0.00000 -0.00027 0.00241 0.00209 -0.01316 D86 2.02689 -0.00007 -0.00002 -0.00557 -0.00581 2.02109 Item Value Threshold Converged? Maximum Force 0.025551 0.000450 NO RMS Force 0.004510 0.000300 NO Maximum Displacement 0.183307 0.001800 NO RMS Displacement 0.050623 0.001200 NO Predicted change in Energy=-1.067256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751177 2.366197 0.644227 2 6 0 0.733756 2.337215 -0.756074 3 6 0 -0.107956 1.422777 -1.387733 4 6 0 -0.072834 1.478269 1.333233 5 1 0 1.469075 2.975268 1.210874 6 1 0 1.437654 2.921245 -1.364959 7 6 0 0.201689 -1.417717 1.157977 8 6 0 1.061535 -0.297812 0.701775 9 6 0 1.048971 -0.322104 -0.711779 10 6 0 0.186396 -1.460645 -1.114607 11 8 0 -0.255449 -2.132971 0.037585 12 8 0 -0.207399 -1.892112 -2.182434 13 8 0 -0.182252 -1.806523 2.245589 14 6 0 -1.428359 1.088115 -0.770608 15 6 0 -1.410371 1.126374 0.762257 16 1 0 -1.784707 0.087934 -1.132718 17 1 0 -2.174220 1.852162 -1.131097 18 1 0 -2.138484 1.918243 1.099154 19 1 0 -1.771824 0.150784 1.182050 20 1 0 0.008299 1.204157 -2.459893 21 1 0 1.918245 -0.059984 -1.311663 22 1 0 1.943006 -0.019383 1.276188 23 1 0 0.070664 1.305431 2.410457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400709 0.000000 3 C 2.399378 1.394156 0.000000 4 C 1.393607 2.398662 2.721758 0.000000 5 H 1.098833 2.194696 3.413212 2.152548 0.000000 6 H 2.194574 1.098774 2.152867 3.412329 2.576591 7 C 3.857963 4.248081 3.826868 2.914243 4.572459 8 C 2.682643 3.029212 2.948589 2.199999 3.337412 9 C 3.025622 2.678301 2.200001 2.946500 3.840018 10 C 4.249375 3.853814 2.911247 3.833580 5.170150 11 O 4.650142 4.646610 3.833618 3.840978 5.517672 12 O 5.200199 4.561522 3.410268 4.872114 6.165752 13 O 4.565877 5.198039 4.861576 3.410897 5.163626 14 C 2.895795 2.497038 1.495428 2.532946 3.985316 15 C 2.494670 2.892878 2.531125 1.496278 3.451213 16 H 3.844310 3.397613 2.158316 3.308240 4.941277 17 H 3.460341 2.971909 2.125954 3.260144 4.474349 18 H 2.959352 3.444876 3.248559 2.124919 3.760887 19 H 3.400418 3.848991 3.315148 2.161397 4.299066 20 H 3.396729 2.170969 1.100380 3.803883 4.329577 21 H 3.327747 2.730980 2.511942 3.650492 3.972115 22 H 2.740588 3.338552 3.658244 2.511937 3.032625 23 H 2.169767 3.395760 3.804198 1.100398 2.486545 6 7 8 9 10 6 H 0.000000 7 C 5.169081 0.000000 8 C 3.843850 1.483793 0.000000 9 C 3.331220 2.326852 1.413818 0.000000 10 C 4.563910 2.273040 2.327508 1.484110 0.000000 11 O 5.511699 1.405647 2.354444 2.354209 1.405274 12 O 5.151977 3.398639 3.531381 2.491229 1.217166 13 O 6.165382 1.217161 2.491300 3.530642 3.398006 14 C 3.453642 3.557484 3.207535 2.851200 3.036766 15 C 3.982192 3.037718 2.853468 3.212356 3.572807 16 H 4.297114 3.385267 3.408116 2.893968 2.506725 17 H 3.774025 4.645095 4.295570 3.910527 4.067858 18 H 4.457199 4.075352 3.912663 4.296336 4.660760 19 H 4.946054 2.521018 2.908578 3.430320 3.421398 20 H 2.488037 4.472203 3.655320 2.543300 2.990431 21 H 3.020187 3.299867 2.201011 1.088212 2.236064 22 H 3.984763 2.236402 1.088331 2.200670 3.298305 23 H 4.328195 3.000234 2.543974 3.654354 4.482258 11 12 13 14 15 11 O 0.000000 12 O 2.233563 0.000000 13 O 2.233206 4.428921 0.000000 14 C 3.521973 3.516497 4.362242 0.000000 15 C 3.533033 4.385157 3.508622 1.533448 0.000000 16 H 2.939500 2.740509 4.191633 1.121815 2.193038 17 H 4.574799 4.358128 5.362454 1.126955 2.166800 18 H 4.591850 5.386716 4.360623 2.165502 1.127255 19 H 2.970646 4.235636 2.736587 2.193042 1.121896 20 H 4.176527 3.116150 5.589459 2.220616 3.521495 21 H 3.292824 2.938247 4.485145 3.579194 4.097349 22 H 3.291595 4.482569 2.941143 4.096588 3.580785 23 H 4.190403 5.603235 3.126564 3.523275 2.223080 16 17 18 19 20 16 H 0.000000 17 H 1.806716 0.000000 18 H 2.907996 2.231516 0.000000 19 H 2.315657 2.899527 1.806992 0.000000 20 H 2.494436 2.636095 4.217275 4.188339 0.000000 21 H 3.710222 4.520749 5.116881 4.458659 2.562104 22 H 4.439616 5.123403 4.521537 3.719917 4.381603 23 H 4.180763 4.228596 2.641096 2.497389 4.871802 21 22 23 21 H 0.000000 22 H 2.588289 0.000000 23 H 4.374024 2.558782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331506 0.686539 -0.707688 2 6 0 -2.323639 -0.714115 -0.698193 3 6 0 -1.403235 -1.364272 0.122674 4 6 0 -1.417722 1.357377 0.102939 5 1 0 -2.945289 1.266361 -1.410903 6 1 0 -2.930120 -1.310130 -1.394075 7 6 0 1.469537 1.139633 -0.227419 8 6 0 0.326731 0.705296 -1.068244 9 6 0 0.329614 -0.708512 -1.063587 10 6 0 1.477952 -1.133391 -0.224910 11 8 0 2.176067 0.005972 0.210156 12 8 0 1.900387 -2.209826 0.154998 13 8 0 1.882132 2.219058 0.154795 14 6 0 -1.034274 -0.759650 1.439718 15 6 0 -1.049396 0.773696 1.430531 16 1 0 -0.033198 -1.138900 1.775107 17 1 0 -1.789518 -1.112617 2.198038 18 1 0 -1.822114 1.118545 2.175306 19 1 0 -0.060839 1.176592 1.775608 20 1 0 -1.203290 -2.438970 -0.003353 21 1 0 0.041961 -1.299504 -1.930875 22 1 0 0.040520 1.288763 -1.941236 23 1 0 -1.231156 2.432628 -0.038140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232116 0.8508737 0.6572196 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 468.1094724885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001167 -0.008397 0.001382 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.465056155760E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747678 -0.000465285 -0.003159224 2 6 -0.002387450 -0.000577794 0.002831689 3 6 -0.001404135 -0.007160644 0.006037031 4 6 -0.002659335 -0.007772466 -0.005632129 5 1 0.002964584 0.000120045 -0.003313315 6 1 0.003001483 0.000297548 0.003178741 7 6 -0.001196104 0.005638247 0.000372054 8 6 0.002904972 0.001788037 -0.007505463 9 6 0.003144657 0.001571840 0.007108190 10 6 -0.000990114 0.005881638 -0.000447166 11 8 -0.005768738 -0.003096648 0.000149718 12 8 -0.002126933 -0.004857918 -0.006384055 13 8 -0.001962371 -0.004617554 0.006613768 14 6 0.005525382 0.001616427 0.005121671 15 6 0.005255013 0.001551510 -0.004887825 16 1 0.000456878 -0.000470957 0.000333792 17 1 0.000862314 -0.001143190 -0.001053974 18 1 0.000878170 -0.001218248 0.001203776 19 1 0.000808850 -0.000397762 -0.000335436 20 1 -0.001846548 0.001076230 -0.000924102 21 1 -0.000832344 0.005526918 -0.005999612 22 1 -0.000859035 0.005793295 0.005862441 23 1 -0.002021517 0.000916730 0.000829429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772466 RMS 0.003620421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008368014 RMS 0.002196794 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.02D-02 DEPred=-1.07D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 2.4000D+00 1.7458D+00 Trust test= 9.51D-01 RLast= 5.82D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00553 0.00679 0.00701 0.00843 Eigenvalues --- 0.00899 0.01088 0.01393 0.01525 0.01878 Eigenvalues --- 0.01958 0.02254 0.02346 0.02722 0.02796 Eigenvalues --- 0.02976 0.03799 0.03942 0.03981 0.04650 Eigenvalues --- 0.04973 0.05022 0.05192 0.05626 0.06121 Eigenvalues --- 0.06646 0.07251 0.07341 0.08756 0.10110 Eigenvalues --- 0.10517 0.10606 0.11503 0.12836 0.13895 Eigenvalues --- 0.16016 0.16494 0.27176 0.29790 0.30212 Eigenvalues --- 0.31260 0.32851 0.35084 0.37637 0.38246 Eigenvalues --- 0.39227 0.39287 0.40265 0.40665 0.41234 Eigenvalues --- 0.41575 0.43726 0.44550 0.45159 0.46011 Eigenvalues --- 0.51041 0.54804 0.60273 0.69517 1.29494 Eigenvalues --- 1.399131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.97177720D-03 EMin= 1.58518269D-03 Quartic linear search produced a step of 0.38339. Iteration 1 RMS(Cart)= 0.05739833 RMS(Int)= 0.00228232 Iteration 2 RMS(Cart)= 0.00204077 RMS(Int)= 0.00148468 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00148468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148468 Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64696 -0.00669 0.01352 0.00864 0.02224 2.66920 R2 2.63353 0.00052 -0.01801 -0.01009 -0.02808 2.60545 R3 2.07649 0.00029 -0.00199 0.00293 0.00094 2.07743 R4 2.63457 -0.00025 -0.01562 -0.01196 -0.02752 2.60705 R5 2.07638 0.00032 -0.00170 0.00284 0.00114 2.07752 R6 4.15740 -0.00823 0.00000 0.00000 0.00000 4.15740 R7 2.82595 -0.00642 0.00884 -0.02271 -0.01368 2.81227 R8 2.07942 0.00049 0.00198 0.00395 0.00593 2.08534 R9 4.15740 -0.00837 0.00000 0.00000 0.00000 4.15740 R10 2.82755 -0.00714 0.00562 -0.02745 -0.02170 2.80585 R11 2.07945 0.00040 0.00209 0.00402 0.00611 2.08556 R12 2.80396 0.00508 0.00483 0.00832 0.01370 2.81766 R13 2.65629 0.00420 0.00428 0.00082 0.00341 2.65970 R14 2.30010 0.00800 0.00427 0.00517 0.00944 2.30954 R15 2.67173 -0.00049 -0.02023 -0.00854 -0.02721 2.64452 R16 2.05665 0.00388 -0.00093 0.00453 0.00360 2.06024 R17 2.80456 0.00487 0.00618 0.00798 0.01481 2.81937 R18 2.05642 0.00397 -0.00105 0.00494 0.00389 2.06031 R19 2.65558 0.00432 0.00394 0.00148 0.00380 2.65938 R20 2.30011 0.00801 0.00417 0.00515 0.00932 2.30943 R21 2.89780 -0.00588 0.02895 -0.04559 -0.01624 2.88156 R22 2.11992 0.00017 0.00120 0.00477 0.00598 2.12590 R23 2.12964 -0.00101 -0.00568 0.00223 -0.00345 2.12618 R24 2.13020 -0.00106 -0.00506 0.00159 -0.00347 2.12673 R25 2.12008 -0.00004 0.00090 0.00452 0.00542 2.12550 A1 2.06431 -0.00029 0.00722 -0.01034 -0.00340 2.06091 A2 2.13545 -0.00383 -0.00327 -0.02677 -0.03098 2.10447 A3 2.07659 0.00410 -0.00607 0.03332 0.02603 2.10263 A4 2.06465 -0.00025 0.00555 -0.00919 -0.00393 2.06072 A5 2.13533 -0.00379 -0.00242 -0.02566 -0.02912 2.10621 A6 2.07640 0.00402 -0.00537 0.03147 0.02482 2.10122 A7 1.63435 0.00013 -0.00143 -0.03851 -0.03949 1.59487 A8 2.08621 0.00008 -0.00459 0.02716 0.02217 2.10838 A9 2.10364 0.00042 -0.00175 0.00672 0.00527 2.10891 A10 1.73153 -0.00079 -0.00628 0.00860 0.00261 1.73413 A11 1.65714 0.00032 0.00531 0.03312 0.03842 1.69556 A12 2.03859 -0.00039 0.00716 -0.03446 -0.02718 2.01140 A13 1.63844 -0.00006 -0.00190 -0.04054 -0.04196 1.59648 A14 2.08258 0.00020 -0.00309 0.03002 0.02651 2.10908 A15 2.10245 0.00056 -0.00231 0.00808 0.00605 2.10850 A16 1.73304 -0.00063 -0.00694 0.00841 0.00175 1.73478 A17 1.65784 0.00030 0.00190 0.03533 0.03732 1.69516 A18 2.04114 -0.00061 0.00789 -0.03869 -0.03069 2.01044 A19 1.90440 -0.00049 -0.00263 0.00329 0.00163 1.90603 A20 2.34427 0.00196 -0.00985 0.01091 0.00042 2.34469 A21 2.03432 -0.00147 0.01248 -0.01403 -0.00221 2.03211 A22 1.79495 -0.00215 -0.01866 -0.06950 -0.08870 1.70625 A23 1.87157 -0.00019 0.00507 -0.00118 0.00352 1.87509 A24 1.63042 -0.00131 -0.04192 -0.01609 -0.05593 1.57450 A25 1.86427 0.00072 0.00430 0.00048 0.00357 1.86784 A26 2.09459 -0.00013 0.00756 0.02165 0.01817 2.11276 A27 2.14039 0.00165 0.02854 0.03117 0.05618 2.19656 A28 1.87364 -0.00041 0.00701 -0.00854 -0.00195 1.87170 A29 1.79201 -0.00202 -0.01998 -0.06863 -0.08923 1.70278 A30 1.63049 -0.00127 -0.04401 -0.00693 -0.04883 1.58166 A31 1.86473 0.00066 0.00397 -0.00034 0.00218 1.86692 A32 2.14113 0.00170 0.03043 0.02841 0.05537 2.19650 A33 2.09374 -0.00009 0.00719 0.02308 0.01942 2.11316 A34 1.90416 -0.00040 -0.00299 0.00363 0.00176 1.90593 A35 2.34355 0.00197 -0.00978 0.01157 0.00107 2.34462 A36 2.03531 -0.00158 0.01279 -0.01507 -0.00301 2.03230 A37 1.88369 -0.00050 -0.00102 -0.00341 -0.00592 1.87777 A38 1.97858 0.00075 -0.00219 0.00507 0.00248 1.98106 A39 1.92495 -0.00038 0.00198 -0.00036 0.00133 1.92628 A40 1.87617 -0.00073 0.01175 -0.01569 -0.00409 1.87208 A41 1.92691 -0.00007 -0.01807 0.00789 -0.00998 1.91693 A42 1.88663 0.00032 0.00269 0.02084 0.02344 1.91006 A43 1.86604 0.00007 0.00598 -0.01952 -0.01360 1.85244 A44 1.97992 0.00058 -0.00046 0.00202 0.00115 1.98107 A45 1.87354 -0.00070 0.01053 -0.01390 -0.00350 1.87004 A46 1.92807 -0.00049 0.00308 -0.00502 -0.00210 1.92598 A47 1.88462 0.00045 0.00051 0.02472 0.02514 1.90977 A48 1.92684 0.00006 -0.01708 0.00795 -0.00892 1.91792 A49 1.86600 0.00007 0.00517 -0.01690 -0.01187 1.85413 D1 0.00122 -0.00010 -0.00215 -0.00026 -0.00240 -0.00119 D2 -3.01389 -0.00020 0.02823 0.02878 0.05581 -2.95808 D3 3.01613 0.00005 -0.02968 -0.03278 -0.06119 2.95494 D4 0.00102 -0.00004 0.00070 -0.00374 -0.00298 -0.00196 D5 1.18670 0.00045 -0.00597 0.03103 0.02449 1.21119 D6 -0.60975 0.00118 0.00393 0.03927 0.04312 -0.56663 D7 2.89890 0.00085 -0.00526 0.04913 0.04356 2.94246 D8 -1.83258 0.00087 0.02053 0.06677 0.08744 -1.74514 D9 2.65416 0.00160 0.03044 0.07501 0.10607 2.76023 D10 -0.12038 0.00127 0.02124 0.08487 0.10651 -0.01387 D11 -1.18901 -0.00036 0.00969 -0.03393 -0.02383 -1.21283 D12 0.60397 -0.00119 0.00052 -0.04157 -0.04085 0.56312 D13 -2.89810 -0.00088 0.00459 -0.05040 -0.04554 -2.94364 D14 1.83047 -0.00084 -0.01957 -0.06608 -0.08586 1.74461 D15 -2.65974 -0.00166 -0.02874 -0.07373 -0.10288 -2.76262 D16 0.12138 -0.00136 -0.02467 -0.08256 -0.10757 0.01380 D17 1.03224 0.00038 -0.00800 0.02797 0.01950 1.05173 D18 2.99433 0.00010 -0.00940 -0.00515 -0.01485 2.97948 D19 -1.16386 -0.00080 -0.02429 0.00254 -0.01966 -1.18352 D20 -1.07451 0.00040 -0.00180 0.00732 0.00498 -1.06953 D21 0.88758 0.00012 -0.00320 -0.02580 -0.02937 0.85821 D22 3.01258 -0.00079 -0.01809 -0.01811 -0.03418 2.97840 D23 -3.13748 0.00087 -0.00929 0.03359 0.02332 -3.11416 D24 -1.17539 0.00059 -0.01069 0.00047 -0.01102 -1.18641 D25 0.94961 -0.00032 -0.02558 0.00816 -0.01583 0.93378 D26 -0.57149 0.00081 0.00161 0.03472 0.03642 -0.53507 D27 -2.74227 0.00063 0.02586 0.02082 0.04671 -2.69557 D28 1.51248 0.00116 0.01142 0.05319 0.06448 1.57695 D29 1.16587 0.00051 -0.00520 0.00158 -0.00316 1.16272 D30 -1.00491 0.00034 0.01904 -0.01232 0.00713 -0.99778 D31 -3.03334 0.00087 0.00460 0.02005 0.02490 -3.00845 D32 2.91744 0.00036 -0.00060 0.03547 0.03496 2.95240 D33 0.74665 0.00018 0.02365 0.02157 0.04525 0.79190 D34 -1.28178 0.00072 0.00921 0.05394 0.06302 -1.21876 D35 -2.98280 -0.00013 0.00878 0.00217 0.01142 -2.97138 D36 -1.02073 -0.00032 0.00754 -0.02760 -0.01969 -1.04042 D37 1.17391 0.00086 0.02202 -0.00087 0.01897 1.19288 D38 -0.87859 -0.00004 0.00384 0.02519 0.02962 -0.84897 D39 1.08348 -0.00024 0.00260 -0.00458 -0.00149 1.08198 D40 -3.00507 0.00095 0.01707 0.02215 0.03717 -2.96790 D41 1.18745 -0.00072 0.01114 -0.00487 0.00725 1.19470 D42 -3.13366 -0.00091 0.00989 -0.03464 -0.02386 3.12566 D43 -0.93902 0.00027 0.02437 -0.00791 0.01480 -0.92423 D44 0.58658 -0.00085 -0.00684 -0.03254 -0.03948 0.54710 D45 -1.49393 -0.00129 -0.01412 -0.05517 -0.06921 -1.56315 D46 2.76070 -0.00072 -0.02754 -0.02442 -0.05204 2.70866 D47 -1.15554 -0.00046 0.00049 0.00223 0.00236 -1.15318 D48 3.04713 -0.00090 -0.00679 -0.02041 -0.02737 3.01976 D49 1.01858 -0.00032 -0.02020 0.01035 -0.01020 1.00838 D50 -2.90940 -0.00030 -0.00007 -0.03298 -0.03309 -2.94249 D51 1.29328 -0.00074 -0.00736 -0.05562 -0.06282 1.23046 D52 -0.73528 -0.00017 -0.02077 -0.02487 -0.04564 -0.78092 D53 2.01886 -0.00079 -0.01012 -0.05739 -0.06721 1.95166 D54 0.05142 0.00006 -0.00952 -0.02685 -0.03664 0.01478 D55 -2.48985 -0.00378 -0.07066 -0.11346 -0.18436 -2.67421 D56 -1.09983 -0.00031 0.00739 -0.06673 -0.05910 -1.15893 D57 -3.06728 0.00055 0.00799 -0.03619 -0.02853 -3.09581 D58 0.67464 -0.00330 -0.05315 -0.12280 -0.17624 0.49839 D59 -0.07905 -0.00011 0.01490 0.04131 0.05628 -0.02277 D60 3.04423 -0.00045 0.00118 0.04910 0.04983 3.09406 D61 -0.00663 0.00008 0.00001 -0.00007 -0.00004 -0.00667 D62 -1.91877 0.00226 0.01783 0.08155 0.10024 -1.81853 D63 1.84242 -0.00100 -0.03511 -0.00104 -0.03772 1.80471 D64 1.90774 -0.00212 -0.01702 -0.07909 -0.09697 1.81078 D65 -0.00440 0.00006 0.00081 0.00253 0.00331 -0.00109 D66 -2.52639 -0.00320 -0.05213 -0.08006 -0.13465 -2.66104 D67 -1.85366 0.00108 0.03489 0.00587 0.04233 -1.81133 D68 2.51738 0.00326 0.05271 0.08749 0.14261 2.65999 D69 -0.00460 0.00000 -0.00023 0.00490 0.00465 0.00005 D70 -2.01265 0.00090 0.00728 0.06122 0.06806 -1.94460 D71 1.10824 0.00039 -0.01016 0.06956 0.05904 1.16729 D72 -0.04398 -0.00016 0.00814 0.02260 0.03105 -0.01293 D73 3.07692 -0.00067 -0.00930 0.03094 0.02204 3.09895 D74 2.49815 0.00375 0.07143 0.10509 0.17671 2.67486 D75 -0.66414 0.00324 0.05399 0.11343 0.16769 -0.49645 D76 0.07626 0.00016 -0.01437 -0.03968 -0.05417 0.02209 D77 -3.04876 0.00052 -0.00072 -0.04667 -0.04701 -3.09577 D78 -0.00934 -0.00004 0.00274 -0.00068 0.00203 -0.00731 D79 2.06481 -0.00025 0.01589 -0.00015 0.01563 2.08044 D80 -2.18413 0.00013 0.01286 -0.00178 0.01088 -2.17325 D81 2.16038 -0.00003 -0.01108 0.00875 -0.00210 2.15828 D82 -2.04866 -0.00025 0.00206 0.00928 0.01149 -2.03717 D83 -0.01441 0.00014 -0.00097 0.00765 0.00674 -0.00767 D84 -2.08731 0.00020 -0.01234 0.00174 -0.01054 -2.09785 D85 -0.01316 -0.00001 0.00080 0.00227 0.00306 -0.01010 D86 2.02109 0.00037 -0.00223 0.00064 -0.00170 2.01939 Item Value Threshold Converged? Maximum Force 0.008011 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.254649 0.001800 NO RMS Displacement 0.057955 0.001200 NO Predicted change in Energy=-4.498805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756153 2.327485 0.650674 2 6 0 0.739682 2.298699 -0.761417 3 6 0 -0.110543 1.407399 -1.382689 4 6 0 -0.079375 1.464269 1.327203 5 1 0 1.533199 2.888132 1.189565 6 1 0 1.501827 2.837480 -1.342346 7 6 0 0.173324 -1.338527 1.155127 8 6 0 1.109683 -0.274439 0.692356 9 6 0 1.100182 -0.300614 -0.706789 10 6 0 0.158241 -1.382985 -1.115599 11 8 0 -0.367579 -1.998217 0.035684 12 8 0 -0.247031 -1.801878 -2.189752 13 8 0 -0.219150 -1.713949 2.249973 14 6 0 -1.413543 1.040037 -0.764671 15 6 0 -1.395874 1.077895 0.759612 16 1 0 -1.741403 0.023353 -1.117429 17 1 0 -2.181822 1.766957 -1.148400 18 1 0 -2.148276 1.831348 1.123981 19 1 0 -1.722420 0.083248 1.170878 20 1 0 -0.031562 1.211635 -2.465827 21 1 0 1.919437 0.007638 -1.356783 22 1 0 1.937528 0.057713 1.319219 23 1 0 0.025933 1.312239 2.415228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412480 0.000000 3 C 2.394220 1.379593 0.000000 4 C 1.378746 2.393629 2.710668 0.000000 5 H 1.099331 2.187106 3.392779 2.155627 0.000000 6 H 2.188208 1.099376 2.155573 3.392993 2.532612 7 C 3.746173 4.150098 3.749827 2.819421 4.440168 8 C 2.626163 2.978489 2.936553 2.199999 3.229310 9 C 2.977913 2.624761 2.200001 2.939947 3.735205 10 C 4.152687 3.744105 2.815995 3.759069 5.044476 11 O 4.511395 4.508313 3.698117 3.706736 5.368501 12 O 5.111364 4.452918 3.312014 4.802583 6.048570 13 O 4.454454 5.107756 4.790704 3.312417 5.037294 14 C 2.892803 2.494117 1.488191 2.517124 3.989710 15 C 2.490897 2.892143 2.519942 1.484794 3.470056 16 H 3.830535 3.385222 2.155378 3.288586 4.924652 17 H 3.490352 2.994610 2.115271 3.261979 4.530397 18 H 2.984272 3.480437 3.258141 2.111018 3.830712 19 H 3.383864 3.834571 3.297307 2.152034 4.297299 20 H 3.402675 2.163687 1.103516 3.801735 4.315207 21 H 3.280976 2.644852 2.465931 3.649767 3.863976 22 H 2.644704 3.284189 3.649185 2.458935 2.862090 23 H 2.162775 3.402001 3.801560 1.103631 2.501508 6 7 8 9 10 6 H 0.000000 7 C 5.043940 0.000000 8 C 3.738694 1.491042 0.000000 9 C 3.226900 2.324448 1.399422 0.000000 10 C 4.434971 2.271211 2.324396 1.491948 0.000000 11 O 5.364477 1.407451 2.363245 2.363778 1.407284 12 O 5.029935 3.402882 3.532745 2.503589 1.222097 13 O 6.048307 1.222156 2.502829 3.532788 3.402798 14 C 3.473311 3.444030 3.196474 2.849475 2.909414 15 C 3.988864 2.908249 2.848008 3.206387 3.462315 16 H 4.299819 3.268854 3.390087 2.889323 2.363565 17 H 3.840950 4.527359 4.288319 3.904026 3.924169 18 H 4.518663 3.929237 3.903195 4.295283 4.546171 19 H 4.929285 2.369713 2.894431 3.411754 3.303741 20 H 2.501372 4.433578 3.672190 2.581077 2.931074 21 H 2.860527 3.342269 2.221315 1.090270 2.256948 22 H 3.873095 2.255843 1.090234 2.221317 3.342127 23 H 4.315552 2.938732 2.580766 3.674547 4.443926 11 12 13 14 15 11 O 0.000000 12 O 2.237330 0.000000 13 O 2.237390 4.440683 0.000000 14 C 3.311434 3.386456 4.254303 0.000000 15 C 3.323241 4.279215 3.376425 1.524856 0.000000 16 H 2.702556 2.591234 4.083487 1.124978 2.180535 17 H 4.343969 4.190992 5.245734 1.125128 2.175552 18 H 4.361289 5.272181 4.190288 2.175549 1.125417 19 H 2.730707 4.126053 2.579571 2.181101 1.124764 20 H 4.083334 3.033794 5.552747 2.198465 3.504667 21 H 3.345573 2.943089 4.532781 3.539095 4.076256 22 H 3.344821 4.532467 2.942167 4.066599 3.530651 23 H 4.095876 5.565796 3.040590 3.501135 2.194884 16 17 18 19 20 16 H 0.000000 17 H 1.798634 0.000000 18 H 2.908317 2.273540 0.000000 19 H 2.289169 2.902581 1.799834 0.000000 20 H 2.480676 2.582173 4.213222 4.166279 0.000000 21 H 3.668690 4.467544 5.101606 4.433724 2.546759 22 H 4.412818 5.097028 4.458440 3.663041 4.419889 23 H 4.155041 4.216680 2.581468 2.472966 4.882430 21 22 23 21 H 0.000000 22 H 2.676531 0.000000 23 H 4.417624 2.535600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292810 0.688199 -0.650861 2 6 0 -2.282695 -0.724212 -0.641118 3 6 0 -1.357653 -1.361274 0.159961 4 6 0 -1.378668 1.349252 0.141788 5 1 0 -2.885051 1.238073 -1.396124 6 1 0 -2.867781 -1.294406 -1.376768 7 6 0 1.404858 1.140237 -0.254986 8 6 0 0.287908 0.696092 -1.137235 9 6 0 0.295237 -0.703307 -1.134272 10 6 0 1.418711 -1.130928 -0.250612 11 8 0 2.075896 0.009565 0.247216 12 8 0 1.842967 -2.212447 0.128658 13 8 0 1.814960 2.228143 0.121766 14 6 0 -0.915519 -0.754049 1.444682 15 6 0 -0.933208 0.770671 1.434624 16 1 0 0.111667 -1.122024 1.718650 17 1 0 -1.607340 -1.131249 2.247811 18 1 0 -1.642021 1.141922 2.226028 19 1 0 0.082441 1.166946 1.711239 20 1 0 -1.181149 -2.446612 0.067031 21 1 0 -0.063524 -1.345439 -1.939038 22 1 0 -0.077551 1.331050 -1.944625 23 1 0 -1.217243 2.435565 0.032851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2140545 0.8978906 0.6870252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6826764862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000583 -0.011652 -0.000884 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501562102462E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.003512639 0.002744614 -0.006970622 2 6 0.002697662 0.002340221 0.006041070 3 6 -0.006747981 0.003505821 -0.006588245 4 6 -0.005058544 0.003990195 0.008278966 5 1 0.000498797 0.000844366 -0.001436280 6 1 0.000544542 0.000897978 0.001534559 7 6 -0.000544166 0.002267205 0.006815580 8 6 0.004064676 -0.010638462 -0.003832722 9 6 0.003505000 -0.010873085 0.004186483 10 6 -0.000158574 0.002313534 -0.006828118 11 8 -0.000408266 -0.000442681 0.000055973 12 8 0.002003614 -0.000770401 0.003265488 13 8 0.002001918 -0.000981063 -0.003298782 14 6 -0.000416699 -0.000755495 0.002754652 15 6 -0.002327612 -0.001216360 -0.003847984 16 1 -0.000465735 0.000849240 -0.000012068 17 1 -0.000300605 0.000538040 0.000305421 18 1 -0.000543358 0.000334483 -0.000369097 19 1 -0.000684347 0.000677164 -0.000089300 20 1 0.000392825 0.000084669 0.000293996 21 1 -0.001161270 0.002093760 -0.002241772 22 1 -0.000939451 0.002083950 0.002156964 23 1 0.000534933 0.000112307 -0.000174162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873085 RMS 0.003441891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008851105 RMS 0.001566615 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.65D-03 DEPred=-4.50D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 2.9361D+00 1.8481D+00 Trust test= 8.11D-01 RLast= 6.16D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00553 0.00617 0.00687 0.00843 Eigenvalues --- 0.00900 0.01279 0.01513 0.01521 0.01853 Eigenvalues --- 0.01972 0.02135 0.02487 0.02741 0.02892 Eigenvalues --- 0.02997 0.03814 0.03892 0.04069 0.04635 Eigenvalues --- 0.04875 0.04932 0.05152 0.05511 0.06068 Eigenvalues --- 0.06643 0.07248 0.07303 0.08803 0.10056 Eigenvalues --- 0.10491 0.10840 0.11442 0.12599 0.13390 Eigenvalues --- 0.15928 0.16294 0.27126 0.29900 0.30190 Eigenvalues --- 0.31252 0.32786 0.34963 0.37508 0.38152 Eigenvalues --- 0.39247 0.39305 0.40337 0.40677 0.41230 Eigenvalues --- 0.41304 0.43735 0.44466 0.44712 0.46229 Eigenvalues --- 0.50936 0.54600 0.59770 0.69403 1.30751 Eigenvalues --- 1.399101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67517303D-03 EMin= 1.58686194D-03 Quartic linear search produced a step of -0.04091. Iteration 1 RMS(Cart)= 0.06395375 RMS(Int)= 0.00211676 Iteration 2 RMS(Cart)= 0.00281436 RMS(Int)= 0.00079559 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00079559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079559 Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66920 -0.00540 -0.00091 0.00883 0.00770 2.67690 R2 2.60545 0.00598 0.00115 0.00921 0.01023 2.61569 R3 2.07743 0.00008 -0.00004 0.00179 0.00175 2.07919 R4 2.60705 0.00524 0.00113 0.00760 0.00865 2.61570 R5 2.07752 0.00001 -0.00005 0.00167 0.00162 2.07914 R6 4.15740 0.00879 0.00000 0.00000 0.00000 4.15740 R7 2.81227 0.00177 0.00056 -0.00610 -0.00569 2.80658 R8 2.08534 -0.00028 -0.00024 -0.00003 -0.00028 2.08507 R9 4.15740 0.00885 0.00000 0.00000 0.00000 4.15740 R10 2.80585 0.00414 0.00089 0.00048 0.00123 2.80708 R11 2.08556 -0.00014 -0.00025 -0.00035 -0.00060 2.08496 R12 2.81766 -0.00095 -0.00056 -0.00540 -0.00576 2.81190 R13 2.65970 0.00140 -0.00014 0.01955 0.01870 2.67840 R14 2.30954 -0.00330 -0.00039 -0.00024 -0.00063 2.30891 R15 2.64452 0.00246 0.00111 -0.03736 -0.03483 2.60969 R16 2.06024 0.00116 -0.00015 0.00586 0.00571 2.06595 R17 2.81937 -0.00144 -0.00061 -0.00734 -0.00764 2.81173 R18 2.06031 0.00106 -0.00016 0.00568 0.00552 2.06583 R19 2.65938 0.00149 -0.00016 0.01980 0.01900 2.67838 R20 2.30943 -0.00327 -0.00038 -0.00017 -0.00055 2.30888 R21 2.88156 -0.00136 0.00066 -0.01779 -0.01749 2.86407 R22 2.12590 -0.00063 -0.00024 0.00110 0.00085 2.12675 R23 2.12618 0.00045 0.00014 0.00150 0.00164 2.12782 R24 2.12673 0.00047 0.00014 0.00099 0.00113 2.12786 R25 2.12550 -0.00043 -0.00022 0.00102 0.00080 2.12630 A1 2.06091 0.00035 0.00014 0.00068 0.00068 2.06158 A2 2.10447 -0.00187 0.00127 -0.01074 -0.00937 2.09510 A3 2.10263 0.00160 -0.00107 0.00844 0.00748 2.11010 A4 2.06072 0.00083 0.00016 0.00073 0.00078 2.06151 A5 2.10621 -0.00227 0.00119 -0.01189 -0.01061 2.09560 A6 2.10122 0.00151 -0.00102 0.00981 0.00887 2.11009 A7 1.59487 -0.00056 0.00162 -0.02964 -0.02797 1.56689 A8 2.10838 -0.00075 -0.00091 0.00322 0.00234 2.11072 A9 2.10891 0.00005 -0.00022 0.00247 0.00228 2.11119 A10 1.73413 0.00131 -0.00011 0.00214 0.00221 1.73634 A11 1.69556 -0.00043 -0.00157 0.01599 0.01424 1.70979 A12 2.01140 0.00059 0.00111 -0.00122 -0.00027 2.01113 A13 1.59648 -0.00047 0.00172 -0.02882 -0.02712 1.56936 A14 2.10908 -0.00124 -0.00108 0.00117 0.00012 2.10921 A15 2.10850 0.00018 -0.00025 0.00443 0.00420 2.11270 A16 1.73478 0.00113 -0.00007 0.00274 0.00282 1.73760 A17 1.69516 -0.00045 -0.00153 0.01422 0.01257 1.70773 A18 2.01044 0.00098 0.00126 -0.00096 0.00012 2.01056 A19 1.90603 -0.00117 -0.00007 -0.01823 -0.01792 1.88810 A20 2.34469 0.00176 -0.00002 0.01865 0.01836 2.36305 A21 2.03211 -0.00056 0.00009 0.00005 -0.00011 2.03200 A22 1.70625 0.00173 0.00363 0.08003 0.08207 1.78832 A23 1.87509 -0.00076 -0.00014 0.00413 0.00372 1.87882 A24 1.57450 -0.00127 0.00229 -0.11730 -0.11396 1.46054 A25 1.86784 0.00041 -0.00015 0.01446 0.01389 1.88173 A26 2.11276 -0.00107 -0.00074 -0.02658 -0.02507 2.08769 A27 2.19656 0.00086 -0.00230 0.03459 0.02993 2.22649 A28 1.87170 -0.00053 0.00008 0.01033 0.01011 1.88181 A29 1.70278 0.00160 0.00365 0.07902 0.08090 1.78368 A30 1.58166 -0.00137 0.00200 -0.12555 -0.12241 1.45925 A31 1.86692 0.00055 -0.00009 0.01666 0.01581 1.88273 A32 2.19650 0.00079 -0.00227 0.03774 0.03328 2.22978 A33 2.11316 -0.00113 -0.00079 -0.03015 -0.02876 2.08441 A34 1.90593 -0.00106 -0.00007 -0.01882 -0.01836 1.88757 A35 2.34462 0.00164 -0.00004 0.01912 0.01872 2.36335 A36 2.03230 -0.00056 0.00012 0.00015 -0.00007 2.03224 A37 1.87777 0.00127 0.00024 0.00704 0.00666 1.88444 A38 1.98106 0.00060 -0.00010 0.00776 0.00759 1.98866 A39 1.92628 0.00013 -0.00005 -0.00419 -0.00424 1.92204 A40 1.87208 -0.00016 0.00017 0.00174 0.00192 1.87400 A41 1.91693 -0.00014 0.00041 -0.00418 -0.00369 1.91325 A42 1.91006 -0.00048 -0.00096 0.00301 0.00197 1.91203 A43 1.85244 0.00001 0.00056 -0.00473 -0.00418 1.84826 A44 1.98107 0.00003 -0.00005 0.00778 0.00768 1.98875 A45 1.87004 0.00018 0.00014 0.00079 0.00088 1.87092 A46 1.92598 0.00042 0.00009 -0.00446 -0.00433 1.92164 A47 1.90977 -0.00043 -0.00103 0.00453 0.00345 1.91322 A48 1.91792 -0.00006 0.00036 -0.00469 -0.00427 1.91364 A49 1.85413 -0.00016 0.00049 -0.00447 -0.00399 1.85014 D1 -0.00119 0.00006 0.00010 0.00136 0.00143 0.00024 D2 -2.95808 -0.00060 -0.00228 0.00851 0.00617 -2.95192 D3 2.95494 0.00071 0.00250 -0.00745 -0.00492 2.95002 D4 -0.00196 0.00005 0.00012 -0.00029 -0.00018 -0.00214 D5 1.21119 0.00091 -0.00100 0.00931 0.00855 1.21974 D6 -0.56663 0.00006 -0.00176 0.02365 0.02183 -0.54480 D7 2.94246 0.00012 -0.00178 0.00897 0.00721 2.94967 D8 -1.74514 0.00064 -0.00358 0.02022 0.01683 -1.72832 D9 2.76023 -0.00021 -0.00434 0.03457 0.03010 2.79033 D10 -0.01387 -0.00015 -0.00436 0.01988 0.01549 0.00162 D11 -1.21283 -0.00091 0.00097 -0.00753 -0.00681 -1.21964 D12 0.56312 0.00018 0.00167 -0.02274 -0.02103 0.54209 D13 -2.94364 -0.00007 0.00186 -0.00852 -0.00671 -2.95035 D14 1.74461 -0.00067 0.00351 -0.01706 -0.01374 1.73087 D15 -2.76262 0.00042 0.00421 -0.03226 -0.02796 -2.79058 D16 0.01380 0.00017 0.00440 -0.01805 -0.01364 0.00016 D17 1.05173 -0.00026 -0.00080 0.00654 0.00590 1.05763 D18 2.97948 0.00080 0.00061 0.05725 0.05969 3.03917 D19 -1.18352 -0.00042 0.00080 0.01375 0.01279 -1.17073 D20 -1.06953 0.00046 -0.00020 0.00914 0.00887 -1.06066 D21 0.85821 0.00152 0.00120 0.05985 0.06267 0.92088 D22 2.97840 0.00030 0.00140 0.01635 0.01576 2.99416 D23 -3.11416 -0.00035 -0.00095 0.00593 0.00501 -3.10915 D24 -1.18641 0.00071 0.00045 0.05664 0.05881 -1.12760 D25 0.93378 -0.00051 0.00065 0.01315 0.01190 0.94568 D26 -0.53507 0.00000 -0.00149 0.01795 0.01646 -0.51861 D27 -2.69557 -0.00036 -0.00191 0.02096 0.01900 -2.67656 D28 1.57695 -0.00035 -0.00264 0.02777 0.02508 1.60204 D29 1.16272 -0.00003 0.00013 -0.01518 -0.01487 1.14785 D30 -0.99778 -0.00039 -0.00029 -0.01217 -0.01232 -1.01010 D31 -3.00845 -0.00038 -0.00102 -0.00536 -0.00624 -3.01469 D32 2.95240 0.00032 -0.00143 0.00381 0.00244 2.95484 D33 0.79190 -0.00004 -0.00185 0.00683 0.00499 0.79689 D34 -1.21876 -0.00003 -0.00258 0.01364 0.01107 -1.20769 D35 -2.97138 -0.00055 -0.00047 -0.05856 -0.06070 -3.03208 D36 -1.04042 0.00035 0.00081 -0.01088 -0.01030 -1.05073 D37 1.19288 0.00058 -0.00078 -0.01965 -0.01862 1.17425 D38 -0.84897 -0.00177 -0.00121 -0.06306 -0.06576 -0.91473 D39 1.08198 -0.00086 0.00006 -0.01538 -0.01536 1.06662 D40 -2.96790 -0.00063 -0.00152 -0.02414 -0.02368 -2.99158 D41 1.19470 -0.00061 -0.00030 -0.05989 -0.06177 1.13293 D42 3.12566 0.00030 0.00098 -0.01221 -0.01137 3.11429 D43 -0.92423 0.00053 -0.00061 -0.02097 -0.01969 -0.94392 D44 0.54710 -0.00011 0.00162 -0.02243 -0.02080 0.52629 D45 -1.56315 0.00029 0.00283 -0.03348 -0.03059 -1.59373 D46 2.70866 0.00016 0.00213 -0.02632 -0.02413 2.68453 D47 -1.15318 0.00005 -0.00010 0.00987 0.00966 -1.14353 D48 3.01976 0.00044 0.00112 -0.00117 -0.00013 3.01963 D49 1.00838 0.00032 0.00042 0.00599 0.00633 1.01471 D50 -2.94249 -0.00029 0.00135 -0.00747 -0.00617 -2.94866 D51 1.23046 0.00010 0.00257 -0.01852 -0.01596 1.21450 D52 -0.78092 -0.00003 0.00187 -0.01135 -0.00950 -0.79042 D53 1.95166 0.00014 0.00275 0.01169 0.01630 1.96795 D54 0.01478 0.00020 0.00150 -0.02699 -0.02604 -0.01126 D55 -2.67421 -0.00049 0.00754 -0.08273 -0.07422 -2.74843 D56 -1.15893 -0.00078 0.00242 -0.00835 -0.00457 -1.16350 D57 -3.09581 -0.00072 0.00117 -0.04703 -0.04690 3.14047 D58 0.49839 -0.00141 0.00721 -0.10278 -0.09509 0.40331 D59 -0.02277 -0.00030 -0.00230 0.04276 0.04139 0.01862 D60 3.09406 0.00048 -0.00204 0.05921 0.05820 -3.13092 D61 -0.00667 -0.00004 0.00000 0.00273 0.00281 -0.00386 D62 -1.81853 -0.00183 -0.00410 -0.09619 -0.09967 -1.91821 D63 1.80471 -0.00191 0.00154 -0.13703 -0.13653 1.66818 D64 1.81078 0.00176 0.00397 0.09979 0.10320 1.91398 D65 -0.00109 -0.00003 -0.00014 0.00087 0.00072 -0.00037 D66 -2.66104 -0.00011 0.00551 -0.03997 -0.03614 -2.69717 D67 -1.81133 0.00184 -0.00173 0.13817 0.13747 -1.67386 D68 2.65999 0.00005 -0.00583 0.03926 0.03498 2.69497 D69 0.00005 -0.00003 -0.00019 -0.00158 -0.00188 -0.00183 D70 -1.94460 -0.00032 -0.00278 -0.01965 -0.02439 -1.96898 D71 1.16729 0.00059 -0.00242 0.00017 -0.00364 1.16365 D72 -0.01293 -0.00014 -0.00127 0.02548 0.02481 0.01188 D73 3.09895 0.00076 -0.00090 0.04530 0.04555 -3.13868 D74 2.67486 0.00054 -0.00723 0.08575 0.07736 2.75222 D75 -0.49645 0.00144 -0.00686 0.10558 0.09811 -0.39834 D76 0.02209 0.00028 0.00222 -0.04219 -0.04093 -0.01884 D77 -3.09577 -0.00048 0.00192 -0.05847 -0.05763 3.12978 D78 -0.00731 -0.00002 -0.00008 0.00251 0.00246 -0.00484 D79 2.08044 -0.00007 -0.00064 0.01176 0.01112 2.09156 D80 -2.17325 -0.00055 -0.00045 0.00629 0.00585 -2.16741 D81 2.15828 0.00047 0.00009 -0.00054 -0.00041 2.15786 D82 -2.03717 0.00043 -0.00047 0.00871 0.00824 -2.02892 D83 -0.00767 -0.00005 -0.00028 0.00324 0.00297 -0.00470 D84 -2.09785 0.00013 0.00043 -0.00690 -0.00642 -2.10427 D85 -0.01010 0.00008 -0.00013 0.00235 0.00223 -0.00787 D86 2.01939 -0.00040 0.00007 -0.00312 -0.00304 2.01635 Item Value Threshold Converged? Maximum Force 0.005814 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.242488 0.001800 NO RMS Displacement 0.063510 0.001200 NO Predicted change in Energy=-1.597830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780446 2.308457 0.652590 2 6 0 0.764292 2.279390 -0.763575 3 6 0 -0.128255 1.425601 -1.388342 4 6 0 -0.096979 1.481266 1.332138 5 1 0 1.589520 2.831934 1.183571 6 1 0 1.559449 2.781808 -1.334376 7 6 0 0.226657 -1.405946 1.169834 8 6 0 1.061951 -0.273553 0.686005 9 6 0 1.048917 -0.298674 -0.694694 10 6 0 0.205761 -1.447532 -1.122568 11 8 0 -0.290052 -2.088527 0.040248 12 8 0 -0.137059 -1.923679 -2.194282 13 8 0 -0.097584 -1.842268 2.264065 14 6 0 -1.435049 1.096944 -0.763821 15 6 0 -1.418646 1.131467 0.751297 16 1 0 -1.789246 0.088090 -1.115032 17 1 0 -2.188278 1.839739 -1.149528 18 1 0 -2.157468 1.897018 1.120053 19 1 0 -1.769232 0.141850 1.156015 20 1 0 -0.062420 1.229591 -2.472165 21 1 0 1.804351 0.097221 -1.378548 22 1 0 1.832723 0.146308 1.337799 23 1 0 -0.007188 1.328415 2.421117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416556 0.000000 3 C 2.402202 1.384170 0.000000 4 C 1.384162 2.402249 2.721229 0.000000 5 H 1.100259 2.185792 3.397537 2.165792 0.000000 6 H 2.186079 1.100233 2.165768 3.397861 2.518626 7 C 3.790912 4.196286 3.832477 2.909824 4.451652 8 C 2.597526 2.950830 2.933705 2.200000 3.189036 9 C 2.946928 2.594642 2.200000 2.930753 3.690642 10 C 4.193913 3.785601 2.904668 3.833418 5.054394 11 O 4.566662 4.564698 3.796859 3.801274 5.389890 12 O 5.182420 4.530468 3.444894 4.902132 6.083323 13 O 4.538315 5.186280 4.901019 3.451719 5.085465 14 C 2.895238 2.497054 1.485178 2.516184 3.993814 15 C 2.496208 2.894440 2.515885 1.485443 3.482458 16 H 3.828555 3.383174 2.150006 3.285324 4.922227 17 H 3.504375 3.009970 2.114767 3.265073 4.549677 18 H 3.003188 3.497276 3.260672 2.112687 3.862386 19 H 3.383560 3.830489 3.288552 2.149765 4.303316 20 H 3.411520 2.169057 1.103370 3.812775 4.319817 21 H 3.172298 2.494349 2.345135 3.588657 3.753567 22 H 2.500338 3.179207 3.593587 2.346464 2.701023 23 H 2.169917 3.412008 3.812621 1.103313 2.518247 6 7 8 9 10 6 H 0.000000 7 C 5.058130 0.000000 8 C 3.696576 1.487992 0.000000 9 C 3.187351 2.319187 1.380989 0.000000 10 C 4.445745 2.292875 2.319962 1.487906 0.000000 11 O 5.387987 1.417346 2.353518 2.352988 1.417337 12 O 5.075351 3.423100 3.529390 2.509172 1.221807 13 O 6.089057 1.221823 2.509116 3.528655 3.423028 14 C 3.483004 3.572779 3.196133 2.850020 3.048822 15 C 3.992832 3.052975 2.851614 3.197665 3.577891 16 H 4.303253 3.393615 3.391732 2.895071 2.517587 17 H 3.868736 4.663241 4.289425 3.906291 4.066731 18 H 4.541205 4.073831 3.906973 4.288971 4.669070 19 H 4.924585 2.525755 2.899839 3.400169 3.408617 20 H 2.516823 4.504861 3.673920 2.594237 3.010037 21 H 2.696097 3.353041 2.225087 1.093193 2.237695 22 H 3.763119 2.239899 1.093255 2.223373 3.352721 23 H 4.320929 3.016143 2.592291 3.670294 4.506543 11 12 13 14 15 11 O 0.000000 12 O 2.245820 0.000000 13 O 2.245674 4.459265 0.000000 14 C 3.479191 3.585409 4.426723 0.000000 15 C 3.485352 4.433150 3.588421 1.515600 0.000000 16 H 2.884427 2.818105 4.243384 1.125429 2.170061 17 H 4.522179 4.411612 5.438823 1.125996 2.169590 18 H 4.531864 5.446521 4.419745 2.170481 1.126014 19 H 2.899568 4.260855 2.821154 2.170173 1.125188 20 H 4.168206 3.166370 5.645301 2.195482 3.498526 21 H 3.343202 2.918652 4.543964 3.445440 3.999202 22 H 3.344293 4.543180 2.922068 3.999856 3.447596 23 H 4.174211 5.647556 3.175856 3.498028 2.195290 16 17 18 19 20 16 H 0.000000 17 H 1.796855 0.000000 18 H 2.898864 2.270513 0.000000 19 H 2.271772 2.893778 1.797953 0.000000 20 H 2.475229 2.576998 4.211735 4.154524 0.000000 21 H 3.603258 4.362328 5.017798 4.381381 2.441945 22 H 4.374749 5.022245 4.362800 3.606542 4.391001 23 H 4.149516 4.215223 2.576777 2.472492 4.894591 21 22 23 21 H 0.000000 22 H 2.716939 0.000000 23 H 4.385769 2.440538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268450 0.705158 -0.741744 2 6 0 -2.266593 -0.711393 -0.738220 3 6 0 -1.415112 -1.360389 0.139112 4 6 0 -1.418508 1.360829 0.132096 5 1 0 -2.790581 1.253292 -1.540179 6 1 0 -2.788820 -1.265322 -1.532546 7 6 0 1.461224 1.145899 -0.225710 8 6 0 0.310413 0.691398 -1.052258 9 6 0 0.308975 -0.689590 -1.051500 10 6 0 1.458706 -1.146974 -0.225195 11 8 0 2.127574 -0.001165 0.273384 12 8 0 1.917846 -2.230659 0.102875 13 8 0 1.922224 2.228604 0.103045 14 6 0 -1.059839 -0.753964 1.447464 15 6 0 -1.065239 0.761624 1.444611 16 1 0 -0.054066 -1.127657 1.787115 17 1 0 -1.801480 -1.131999 2.205702 18 1 0 -1.815203 1.138448 2.195255 19 1 0 -0.064121 1.144092 1.787436 20 1 0 -1.240845 -2.447153 0.061646 21 1 0 -0.108497 -1.358950 -1.808300 22 1 0 -0.105363 1.357985 -1.812521 23 1 0 -1.245641 2.447422 0.050036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116770 0.8598836 0.6618807 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 468.7580368846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.001809 0.013494 0.002786 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489878545521E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.003254508 -0.001244095 -0.004281280 2 6 -0.003528991 -0.000822478 0.004541322 3 6 -0.003739121 0.013985531 -0.003475089 4 6 -0.003738474 0.013998777 0.002858466 5 1 -0.000768246 0.000283925 -0.001035031 6 1 -0.000690159 0.000275345 0.001062383 7 6 -0.008531399 -0.002748575 -0.003726053 8 6 0.011068931 -0.009994613 0.014585126 9 6 0.010721562 -0.010714817 -0.015008750 10 6 -0.008394940 -0.002793699 0.004252426 11 8 0.002922244 0.001929675 -0.000048921 12 8 0.002120128 0.001904077 0.005987383 13 8 0.002057985 0.001672528 -0.006113254 14 6 -0.001954930 -0.002462908 -0.002722464 15 6 -0.001519032 -0.002209853 0.003076424 16 1 0.000917664 -0.000171550 -0.000407485 17 1 -0.000016473 0.000700419 0.000212209 18 1 -0.000224708 0.000553705 -0.000359451 19 1 0.000820853 -0.000208877 0.000382520 20 1 0.000800353 0.000304301 0.000494096 21 1 0.002181571 -0.001280604 0.000527447 22 1 0.001882027 -0.001340605 -0.000284847 23 1 0.000867662 0.000384391 -0.000517177 ------------------------------------------------------------------- Cartesian Forces: Max 0.015008750 RMS 0.005021575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013628353 RMS 0.002325855 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.17D-03 DEPred=-1.60D-03 R=-7.31D-01 Trust test=-7.31D-01 RLast= 4.39D-01 DXMaxT set to 9.24D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66476. Iteration 1 RMS(Cart)= 0.04185924 RMS(Int)= 0.00085592 Iteration 2 RMS(Cart)= 0.00123803 RMS(Int)= 0.00017714 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00017714 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67690 -0.00196 -0.00512 0.00000 -0.00506 2.67184 R2 2.61569 -0.00146 -0.00680 0.00000 -0.00677 2.60891 R3 2.07919 -0.00093 -0.00117 0.00000 -0.00117 2.07802 R4 2.61570 -0.00142 -0.00575 0.00000 -0.00573 2.60998 R5 2.07914 -0.00092 -0.00108 0.00000 -0.00108 2.07806 R6 4.15740 0.01363 0.00000 0.00000 0.00000 4.15740 R7 2.80658 0.00089 0.00378 0.00000 0.00382 2.81040 R8 2.08507 -0.00049 0.00018 0.00000 0.00018 2.08525 R9 4.15740 0.01348 0.00000 0.00000 0.00000 4.15740 R10 2.80708 0.00089 -0.00081 0.00000 -0.00078 2.80630 R11 2.08496 -0.00049 0.00040 0.00000 0.00040 2.08536 R12 2.81190 0.00070 0.00383 0.00000 0.00378 2.81568 R13 2.67840 -0.00368 -0.01243 0.00000 -0.01226 2.66614 R14 2.30891 -0.00662 0.00042 0.00000 0.00042 2.30933 R15 2.60969 0.00788 0.02316 0.00000 0.02282 2.63251 R16 2.06595 0.00064 -0.00380 0.00000 -0.00380 2.06216 R17 2.81173 0.00077 0.00508 0.00000 0.00501 2.81674 R18 2.06583 0.00071 -0.00367 0.00000 -0.00367 2.06216 R19 2.67838 -0.00366 -0.01263 0.00000 -0.01247 2.66591 R20 2.30888 -0.00659 0.00036 0.00000 0.00036 2.30925 R21 2.86407 0.00197 0.01163 0.00000 0.01170 2.87577 R22 2.12675 -0.00001 -0.00057 0.00000 -0.00057 2.12619 R23 2.12782 0.00040 -0.00109 0.00000 -0.00109 2.12673 R24 2.12786 0.00041 -0.00075 0.00000 -0.00075 2.12711 R25 2.12630 0.00007 -0.00053 0.00000 -0.00053 2.12576 A1 2.06158 0.00146 -0.00045 0.00000 -0.00041 2.06117 A2 2.09510 -0.00142 0.00623 0.00000 0.00621 2.10131 A3 2.11010 0.00008 -0.00497 0.00000 -0.00498 2.10512 A4 2.06151 0.00150 -0.00052 0.00000 -0.00050 2.06101 A5 2.09560 -0.00147 0.00705 0.00000 0.00704 2.10264 A6 2.11009 0.00006 -0.00589 0.00000 -0.00590 2.10418 A7 1.56689 0.00260 0.01859 0.00000 0.01857 1.58547 A8 2.11072 -0.00160 -0.00156 0.00000 -0.00156 2.10916 A9 2.11119 0.00169 -0.00151 0.00000 -0.00152 2.10967 A10 1.73634 -0.00134 -0.00147 0.00000 -0.00151 1.73483 A11 1.70979 -0.00104 -0.00946 0.00000 -0.00942 1.70037 A12 2.01113 -0.00019 0.00018 0.00000 0.00022 2.01134 A13 1.56936 0.00257 0.01803 0.00000 0.01803 1.58738 A14 2.10921 -0.00152 -0.00008 0.00000 -0.00009 2.10912 A15 2.11270 0.00158 -0.00279 0.00000 -0.00280 2.10991 A16 1.73760 -0.00134 -0.00187 0.00000 -0.00191 1.73569 A17 1.70773 -0.00100 -0.00836 0.00000 -0.00833 1.69940 A18 2.01056 -0.00016 -0.00008 0.00000 -0.00004 2.01052 A19 1.88810 0.00163 0.01191 0.00000 0.01183 1.89993 A20 2.36305 -0.00032 -0.01220 0.00000 -0.01214 2.35091 A21 2.03200 -0.00130 0.00007 0.00000 0.00013 2.03213 A22 1.78832 -0.00016 -0.05456 0.00000 -0.05423 1.73409 A23 1.87882 -0.00149 -0.00248 0.00000 -0.00241 1.87641 A24 1.46054 0.00212 0.07576 0.00000 0.07553 1.53607 A25 1.88173 -0.00223 -0.00923 0.00000 -0.00913 1.87260 A26 2.08769 0.00282 0.01667 0.00000 0.01624 2.10393 A27 2.22649 -0.00065 -0.01990 0.00000 -0.01936 2.20714 A28 1.88181 -0.00169 -0.00672 0.00000 -0.00665 1.87516 A29 1.78368 0.00001 -0.05378 0.00000 -0.05341 1.73028 A30 1.45925 0.00227 0.08137 0.00000 0.08113 1.54038 A31 1.88273 -0.00234 -0.01051 0.00000 -0.01033 1.87240 A32 2.22978 -0.00077 -0.02212 0.00000 -0.02162 2.20816 A33 2.08441 0.00302 0.01912 0.00000 0.01870 2.10311 A34 1.88757 0.00166 0.01220 0.00000 0.01208 1.89965 A35 2.36335 -0.00033 -0.01245 0.00000 -0.01237 2.35098 A36 2.03224 -0.00132 0.00004 0.00000 0.00012 2.03235 A37 1.88444 0.00130 -0.00443 0.00000 -0.00429 1.88015 A38 1.98866 0.00019 -0.00505 0.00000 -0.00503 1.98363 A39 1.92204 -0.00084 0.00282 0.00000 0.00281 1.92485 A40 1.87400 0.00012 -0.00127 0.00000 -0.00128 1.87272 A41 1.91325 0.00118 0.00245 0.00000 0.00243 1.91567 A42 1.91203 -0.00103 -0.00131 0.00000 -0.00129 1.91074 A43 1.84826 0.00036 0.00278 0.00000 0.00278 1.85104 A44 1.98875 0.00013 -0.00511 0.00000 -0.00509 1.98366 A45 1.87092 0.00028 -0.00059 0.00000 -0.00058 1.87034 A46 1.92164 -0.00075 0.00288 0.00000 0.00287 1.92451 A47 1.91322 -0.00113 -0.00229 0.00000 -0.00228 1.91094 A48 1.91364 0.00115 0.00284 0.00000 0.00282 1.91647 A49 1.85014 0.00029 0.00265 0.00000 0.00265 1.85280 D1 0.00024 -0.00005 -0.00095 0.00000 -0.00095 -0.00070 D2 -2.95192 -0.00065 -0.00410 0.00000 -0.00407 -2.95599 D3 2.95002 0.00062 0.00327 0.00000 0.00325 2.95327 D4 -0.00214 0.00002 0.00012 0.00000 0.00012 -0.00202 D5 1.21974 0.00009 -0.00569 0.00000 -0.00574 1.21400 D6 -0.54480 0.00027 -0.01451 0.00000 -0.01450 -0.55929 D7 2.94967 0.00063 -0.00479 0.00000 -0.00480 2.94488 D8 -1.72832 -0.00042 -0.01119 0.00000 -0.01123 -1.73955 D9 2.79033 -0.00024 -0.02001 0.00000 -0.01999 2.77034 D10 0.00162 0.00012 -0.01029 0.00000 -0.01029 -0.00867 D11 -1.21964 -0.00006 0.00453 0.00000 0.00458 -1.21506 D12 0.54209 -0.00022 0.01398 0.00000 0.01397 0.55606 D13 -2.95035 -0.00059 0.00446 0.00000 0.00447 -2.94588 D14 1.73087 0.00037 0.00913 0.00000 0.00918 1.74005 D15 -2.79058 0.00021 0.01858 0.00000 0.01857 -2.77201 D16 0.00016 -0.00015 0.00907 0.00000 0.00907 0.00923 D17 1.05763 -0.00228 -0.00392 0.00000 -0.00395 1.05368 D18 3.03917 -0.00552 -0.03968 0.00000 -0.04011 2.99906 D19 -1.17073 -0.00201 -0.00850 0.00000 -0.00811 -1.17884 D20 -1.06066 -0.00102 -0.00590 0.00000 -0.00588 -1.06654 D21 0.92088 -0.00427 -0.04166 0.00000 -0.04204 0.87885 D22 2.99416 -0.00075 -0.01048 0.00000 -0.01004 2.98412 D23 -3.10915 -0.00023 -0.00333 0.00000 -0.00332 -3.11247 D24 -1.12760 -0.00348 -0.03909 0.00000 -0.03948 -1.16709 D25 0.94568 0.00004 -0.00791 0.00000 -0.00749 0.93819 D26 -0.51861 0.00064 -0.01094 0.00000 -0.01094 -0.52955 D27 -2.67656 -0.00039 -0.01263 0.00000 -0.01262 -2.68918 D28 1.60204 -0.00045 -0.01667 0.00000 -0.01666 1.58538 D29 1.14785 0.00255 0.00988 0.00000 0.00983 1.15768 D30 -1.01010 0.00151 0.00819 0.00000 0.00815 -1.00195 D31 -3.01469 0.00145 0.00415 0.00000 0.00411 -3.01057 D32 2.95484 0.00061 -0.00162 0.00000 -0.00164 2.95320 D33 0.79689 -0.00043 -0.00332 0.00000 -0.00332 0.79357 D34 -1.20769 -0.00048 -0.00736 0.00000 -0.00736 -1.21505 D35 -3.03208 0.00533 0.04035 0.00000 0.04074 -2.99134 D36 -1.05073 0.00220 0.00685 0.00000 0.00690 -1.04383 D37 1.17425 0.00204 0.01238 0.00000 0.01199 1.18624 D38 -0.91473 0.00415 0.04371 0.00000 0.04406 -0.87068 D39 1.06662 0.00102 0.01021 0.00000 0.01021 1.07684 D40 -2.99158 0.00085 0.01574 0.00000 0.01531 -2.97627 D41 1.13293 0.00340 0.04106 0.00000 0.04142 1.17436 D42 3.11429 0.00027 0.00756 0.00000 0.00758 3.12187 D43 -0.94392 0.00011 0.01309 0.00000 0.01267 -0.93124 D44 0.52629 -0.00066 0.01383 0.00000 0.01383 0.54012 D45 -1.59373 0.00049 0.02033 0.00000 0.02032 -1.57341 D46 2.68453 0.00037 0.01604 0.00000 0.01603 2.70056 D47 -1.14353 -0.00253 -0.00642 0.00000 -0.00639 -1.14991 D48 3.01963 -0.00138 0.00008 0.00000 0.00010 3.01974 D49 1.01471 -0.00150 -0.00421 0.00000 -0.00418 1.01053 D50 -2.94866 -0.00064 0.00410 0.00000 0.00412 -2.94454 D51 1.21450 0.00051 0.01061 0.00000 0.01061 1.22511 D52 -0.79042 0.00039 0.00632 0.00000 0.00632 -0.78410 D53 1.96795 -0.00201 -0.01083 0.00000 -0.01126 1.95669 D54 -0.01126 0.00057 0.01731 0.00000 0.01743 0.00617 D55 -2.74843 0.00100 0.04934 0.00000 0.04913 -2.69930 D56 -1.16350 -0.00238 0.00304 0.00000 0.00272 -1.16078 D57 3.14047 0.00021 0.03118 0.00000 0.03141 -3.11130 D58 0.40331 0.00063 0.06321 0.00000 0.06311 0.46642 D59 0.01862 -0.00088 -0.02751 0.00000 -0.02772 -0.00910 D60 -3.13092 -0.00059 -0.03869 0.00000 -0.03892 3.11334 D61 -0.00386 0.00003 -0.00187 0.00000 -0.00189 -0.00575 D62 -1.91821 0.00186 0.06626 0.00000 0.06615 -1.85206 D63 1.66818 0.00135 0.09076 0.00000 0.09102 1.75920 D64 1.91398 -0.00185 -0.06861 0.00000 -0.06851 1.84547 D65 -0.00037 -0.00001 -0.00048 0.00000 -0.00047 -0.00084 D66 -2.69717 -0.00053 0.02402 0.00000 0.02440 -2.67277 D67 -1.67386 -0.00132 -0.09138 0.00000 -0.09164 -1.76550 D68 2.69497 0.00051 -0.02325 0.00000 -0.02361 2.67137 D69 -0.00183 0.00000 0.00125 0.00000 0.00127 -0.00056 D70 -1.96898 0.00222 0.01621 0.00000 0.01666 -1.95232 D71 1.16365 0.00252 0.00242 0.00000 0.00275 1.16639 D72 0.01188 -0.00055 -0.01649 0.00000 -0.01663 -0.00475 D73 -3.13868 -0.00025 -0.03028 0.00000 -0.03054 3.11397 D74 2.75222 -0.00107 -0.05143 0.00000 -0.05118 2.70104 D75 -0.39834 -0.00077 -0.06522 0.00000 -0.06510 -0.46343 D76 -0.01884 0.00087 0.02721 0.00000 0.02742 0.00858 D77 3.12978 0.00064 0.03831 0.00000 0.03855 -3.11485 D78 -0.00484 0.00001 -0.00164 0.00000 -0.00164 -0.00649 D79 2.09156 -0.00035 -0.00739 0.00000 -0.00739 2.08417 D80 -2.16741 0.00001 -0.00389 0.00000 -0.00389 -2.17129 D81 2.15786 -0.00005 0.00028 0.00000 0.00027 2.15813 D82 -2.02892 -0.00041 -0.00548 0.00000 -0.00548 -2.03440 D83 -0.00470 -0.00005 -0.00198 0.00000 -0.00198 -0.00668 D84 -2.10427 0.00047 0.00427 0.00000 0.00426 -2.10001 D85 -0.00787 0.00010 -0.00149 0.00000 -0.00149 -0.00936 D86 2.01635 0.00047 0.00202 0.00000 0.00202 2.01837 Item Value Threshold Converged? Maximum Force 0.008905 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.158008 0.001800 NO RMS Displacement 0.042111 0.001200 NO Predicted change in Energy=-3.355568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764459 2.321593 0.651308 2 6 0 0.748094 2.292718 -0.762179 3 6 0 -0.116452 1.413722 -1.384652 4 6 0 -0.085224 1.470185 1.328905 5 1 0 1.552432 2.870026 1.187529 6 1 0 1.521493 2.819564 -1.339714 7 6 0 0.190842 -1.361994 1.160215 8 6 0 1.093754 -0.273943 0.690134 9 6 0 1.083064 -0.299763 -0.702650 10 6 0 0.173884 -1.405477 -1.118032 11 8 0 -0.341749 -2.029684 0.037246 12 8 0 -0.211150 -1.844332 -2.191549 13 8 0 -0.179524 -1.758653 2.255150 14 6 0 -1.420840 1.059284 -0.764409 15 6 0 -1.403574 1.096011 0.756844 16 1 0 -1.757504 0.045125 -1.116622 17 1 0 -2.184146 1.791518 -1.148811 18 1 0 -2.151474 1.853510 1.122705 19 1 0 -1.738139 0.102958 1.165901 20 1 0 -0.041859 1.217806 -2.468024 21 1 0 1.881926 0.038629 -1.364569 22 1 0 1.903381 0.088321 1.325814 23 1 0 0.014916 1.317799 2.417261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413877 0.000000 3 C 2.396950 1.381139 0.000000 4 C 1.380578 2.396584 2.714325 0.000000 5 H 1.099642 2.186689 3.394424 2.159042 0.000000 6 H 2.187520 1.099663 2.158998 3.394686 2.527937 7 C 3.762558 4.166899 3.778278 2.850598 4.445748 8 C 2.616629 2.969249 2.935567 2.200000 3.215949 9 C 2.967528 2.614710 2.200000 2.936806 3.720302 10 C 4.167780 3.759387 2.846624 3.784715 5.049350 11 O 4.531488 4.528796 3.732238 3.739421 5.377568 12 O 5.136982 4.480896 3.357822 4.836887 6.062472 13 O 4.484621 5.135987 4.828676 3.360390 5.056101 14 C 2.893651 2.495124 1.487198 2.516878 3.991140 15 C 2.492701 2.892960 2.518657 1.485028 3.474276 16 H 3.829907 3.384572 2.153590 3.287541 4.923907 17 H 3.495094 2.999787 2.115115 3.263098 4.536925 18 H 2.990650 3.486142 3.259075 2.111598 3.841410 19 H 3.383806 3.833261 3.294433 2.151280 4.299417 20 H 3.405690 2.165494 1.103467 3.805555 4.316788 21 H 3.244136 2.594102 2.425861 3.629578 3.826040 22 H 2.596075 3.248656 3.630846 2.421592 2.807164 23 H 2.165181 3.405415 3.805391 1.103525 2.507111 6 7 8 9 10 6 H 0.000000 7 C 5.050318 0.000000 8 C 3.724651 1.489994 0.000000 9 C 3.213763 2.322641 1.393064 0.000000 10 C 4.440289 2.278725 2.322928 1.490554 0.000000 11 O 5.374281 1.410859 2.359991 2.360120 1.410737 12 O 5.047732 3.410069 3.531712 2.505494 1.222000 13 O 6.064370 1.222044 2.504971 3.531440 3.409984 14 C 3.476620 3.487734 3.196306 2.849624 2.956897 15 C 3.990264 2.957475 2.849188 3.203385 3.501567 16 H 4.301059 3.310593 3.390552 2.891219 2.415472 17 H 3.850336 4.573490 4.288645 3.904763 3.972660 18 H 4.526307 3.978356 3.904444 4.293104 4.587939 19 H 4.927804 2.422207 2.896209 3.407763 3.338795 20 H 2.506547 4.457986 3.672722 2.585539 2.958147 21 H 2.804306 3.346049 2.222772 1.091250 2.250251 22 H 3.835436 2.250250 1.091247 2.222205 3.345889 23 H 4.317399 2.965199 2.584666 3.673049 4.465399 11 12 13 14 15 11 O 0.000000 12 O 2.240299 0.000000 13 O 2.240284 4.447637 0.000000 14 C 3.368799 3.454137 4.312699 0.000000 15 C 3.378647 4.331341 3.448525 1.521794 0.000000 16 H 2.764164 2.667719 4.136724 1.125129 2.177040 17 H 4.404854 4.266078 5.311232 1.125419 2.173602 18 H 4.419561 5.331339 4.268342 2.173895 1.125617 19 H 2.787818 4.170864 2.661080 2.177460 1.124906 20 H 4.112481 3.079251 5.584500 2.197504 3.502695 21 H 3.344807 2.934349 4.536757 3.508589 4.051291 22 H 3.344691 4.536323 2.934872 4.045027 3.503586 23 H 4.122780 5.593863 3.086850 3.500178 2.195059 16 17 18 19 20 16 H 0.000000 17 H 1.798040 0.000000 18 H 2.905178 2.272597 0.000000 19 H 2.283338 2.899663 1.799206 0.000000 20 H 2.478892 2.580477 4.212829 4.162410 0.000000 21 H 3.647872 4.433071 5.074312 4.417271 2.511776 22 H 4.401073 5.072724 4.427075 3.645059 4.410544 23 H 4.153252 4.216296 2.579943 2.472841 4.886637 21 22 23 21 H 0.000000 22 H 2.690927 0.000000 23 H 4.407293 2.503831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285790 0.694238 -0.681639 2 6 0 -2.278706 -0.719600 -0.673980 3 6 0 -1.377586 -1.360882 0.153237 4 6 0 -1.392205 1.353365 0.138760 5 1 0 -2.855093 1.243658 -1.445343 6 1 0 -2.843529 -1.284206 -1.429926 7 6 0 1.424468 1.142100 -0.245463 8 6 0 0.295712 0.694475 -1.108958 9 6 0 0.299856 -0.698582 -1.106742 10 6 0 1.432472 -1.136609 -0.242413 11 8 0 2.093968 0.005676 0.255369 12 8 0 1.868530 -2.219131 0.119917 13 8 0 1.852153 2.228473 0.115467 14 6 0 -0.964250 -0.754052 1.446554 15 6 0 -0.977506 0.767665 1.438870 16 1 0 0.056219 -1.124071 1.742600 17 1 0 -1.673064 -1.131519 2.235014 18 1 0 -1.700264 1.140844 2.216927 19 1 0 0.033852 1.159152 1.737712 20 1 0 -1.201817 -2.446717 0.065442 21 1 0 -0.078972 -1.350350 -1.895737 22 1 0 -0.086824 1.340560 -1.900829 23 1 0 -1.226501 2.439785 0.038762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2130906 0.8845431 0.6781849 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6420605505 Hartrees. Integral buffers will 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000620 0.004527 0.001017 Ang= -0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001188 -0.008964 -0.001769 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505974393459E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.001317533 0.001208642 -0.006071587 2 6 0.000686868 0.001079392 0.005553498 3 6 -0.005695497 0.006907589 -0.005457929 4 6 -0.004575814 0.007242623 0.006382447 5 1 0.000077372 0.000632918 -0.001306484 6 1 0.000134217 0.000665957 0.001382486 7 6 -0.003545935 0.000747763 0.003122237 8 6 0.006459348 -0.010356545 0.002451260 9 6 0.006024163 -0.010735486 -0.002384287 10 6 -0.003257010 0.000781458 -0.002935585 11 8 0.000755118 0.000542020 0.000014085 12 8 0.002061047 0.000200851 0.004293065 13 8 0.002035659 -0.000011361 -0.004367945 14 6 -0.000897145 -0.001416216 0.000952377 15 6 -0.002021809 -0.001623332 -0.001562757 16 1 0.000195044 0.000373491 -0.000147407 17 1 -0.000205821 0.000590619 0.000280236 18 1 -0.000436574 0.000406362 -0.000370978 19 1 0.000018933 0.000243074 0.000071319 20 1 0.000539816 0.000155467 0.000377659 21 1 -0.000195288 0.001100256 -0.001224352 22 1 -0.000128652 0.001062252 0.001252647 23 1 0.000654427 0.000202210 -0.000304003 ------------------------------------------------------------------- Cartesian Forces: Max 0.010735486 RMS 0.003237971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009764311 RMS 0.001478024 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00554 0.00684 0.00755 0.00900 Eigenvalues --- 0.01103 0.01436 0.01519 0.01850 0.01905 Eigenvalues --- 0.01975 0.02250 0.02726 0.02768 0.02863 Eigenvalues --- 0.02961 0.03872 0.03889 0.04471 0.04753 Eigenvalues --- 0.04891 0.05138 0.05240 0.05491 0.06059 Eigenvalues --- 0.06648 0.07251 0.07896 0.08718 0.10060 Eigenvalues --- 0.10487 0.11462 0.12167 0.12605 0.14317 Eigenvalues --- 0.15747 0.16277 0.27196 0.29815 0.30302 Eigenvalues --- 0.31250 0.32779 0.34994 0.37660 0.38095 Eigenvalues --- 0.39234 0.39300 0.39605 0.40616 0.40928 Eigenvalues --- 0.41238 0.42483 0.43738 0.44612 0.45584 Eigenvalues --- 0.50931 0.55081 0.59721 0.69243 1.30156 Eigenvalues --- 1.399101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00023020D-03 EMin= 1.58373131D-03 Quartic linear search produced a step of -0.00279. Iteration 1 RMS(Cart)= 0.02094321 RMS(Int)= 0.00034027 Iteration 2 RMS(Cart)= 0.00042985 RMS(Int)= 0.00009253 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009253 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67184 -0.00419 -0.00001 -0.02090 -0.02079 2.65105 R2 2.60891 0.00345 -0.00001 0.01430 0.01437 2.62329 R3 2.07802 -0.00027 0.00000 0.00148 0.00148 2.07950 R4 2.60998 0.00297 -0.00001 0.01193 0.01195 2.62193 R5 2.07806 -0.00031 0.00000 0.00136 0.00136 2.07942 R6 4.15740 0.00976 0.00000 0.00000 0.00000 4.15740 R7 2.81040 0.00130 0.00001 0.00585 0.00579 2.81618 R8 2.08525 -0.00036 0.00000 -0.00281 -0.00281 2.08244 R9 4.15740 0.00976 0.00000 0.00000 0.00000 4.15740 R10 2.80630 0.00288 0.00000 0.01619 0.01614 2.82243 R11 2.08536 -0.00027 0.00000 -0.00318 -0.00318 2.08218 R12 2.81568 -0.00040 0.00001 -0.00120 -0.00119 2.81449 R13 2.66614 -0.00048 -0.00002 -0.00224 -0.00224 2.66390 R14 2.30933 -0.00453 0.00000 -0.00349 -0.00349 2.30584 R15 2.63251 0.00410 0.00003 0.00642 0.00647 2.63898 R16 2.06216 0.00099 -0.00001 0.00149 0.00148 2.06364 R17 2.81674 -0.00071 0.00001 -0.00371 -0.00372 2.81302 R18 2.06216 0.00094 -0.00001 0.00151 0.00151 2.06367 R19 2.66591 -0.00042 -0.00002 -0.00240 -0.00242 2.66349 R20 2.30925 -0.00449 0.00000 -0.00338 -0.00338 2.30586 R21 2.87577 -0.00037 0.00002 -0.00171 -0.00184 2.87394 R22 2.12619 -0.00035 0.00000 -0.00136 -0.00136 2.12483 R23 2.12673 0.00043 0.00000 0.00160 0.00160 2.12833 R24 2.12711 0.00044 0.00000 0.00099 0.00099 2.12810 R25 2.12576 -0.00019 0.00000 -0.00116 -0.00116 2.12460 A1 2.06117 0.00068 0.00000 0.00664 0.00646 2.06763 A2 2.10131 -0.00170 0.00001 -0.00747 -0.00742 2.09389 A3 2.10512 0.00111 -0.00001 0.00255 0.00261 2.10773 A4 2.06101 0.00102 0.00000 0.00727 0.00703 2.06804 A5 2.10264 -0.00198 0.00001 -0.00938 -0.00931 2.09333 A6 2.10418 0.00104 -0.00001 0.00402 0.00411 2.10830 A7 1.58547 0.00065 0.00003 0.02652 0.02639 1.61185 A8 2.10916 -0.00094 0.00000 -0.02014 -0.02015 2.08901 A9 2.10967 0.00059 0.00000 -0.00193 -0.00183 2.10784 A10 1.73483 0.00009 0.00000 -0.00986 -0.00960 1.72524 A11 1.70037 -0.00059 -0.00001 -0.00914 -0.00900 1.69138 A12 2.01134 0.00029 0.00000 0.01875 0.01862 2.02996 A13 1.58738 0.00069 0.00003 0.02733 0.02724 1.61463 A14 2.10912 -0.00123 0.00000 -0.02350 -0.02348 2.08564 A15 2.10991 0.00064 0.00000 -0.00011 -0.00003 2.10987 A16 1.73569 -0.00004 0.00000 -0.00905 -0.00877 1.72692 A17 1.69940 -0.00058 -0.00001 -0.01032 -0.01020 1.68921 A18 2.01052 0.00055 0.00000 0.02010 0.01996 2.03048 A19 1.89993 -0.00021 0.00002 0.00135 0.00119 1.90112 A20 2.35091 0.00106 -0.00002 0.00992 0.00988 2.36079 A21 2.03213 -0.00083 0.00000 -0.01083 -0.01085 2.02127 A22 1.73409 0.00070 -0.00008 -0.00926 -0.00927 1.72482 A23 1.87641 -0.00095 0.00000 -0.00199 -0.00209 1.87431 A24 1.53607 -0.00004 0.00011 -0.01146 -0.01127 1.52480 A25 1.87260 -0.00049 -0.00001 -0.00288 -0.00296 1.86964 A26 2.10393 0.00042 0.00002 0.00167 0.00155 2.10548 A27 2.20714 0.00027 -0.00003 0.01213 0.01200 2.21914 A28 1.87516 -0.00087 -0.00001 0.00631 0.00622 1.88138 A29 1.73028 0.00067 -0.00008 -0.00626 -0.00625 1.72403 A30 1.54038 -0.00007 0.00012 -0.02354 -0.02336 1.51702 A31 1.87240 -0.00045 -0.00002 0.00025 0.00020 1.87260 A32 2.20816 0.00019 -0.00003 0.01188 0.01176 2.21992 A33 2.10311 0.00044 0.00003 -0.00046 -0.00066 2.10245 A34 1.89965 -0.00012 0.00002 0.00059 0.00039 1.90004 A35 2.35098 0.00097 -0.00002 0.01003 0.01002 2.36100 A36 2.03235 -0.00084 0.00000 -0.01022 -0.01021 2.02214 A37 1.88015 0.00126 -0.00001 0.00104 0.00086 1.88101 A38 1.98363 0.00047 -0.00001 0.00305 0.00292 1.98655 A39 1.92485 -0.00033 0.00000 -0.00111 -0.00108 1.92377 A40 1.87272 -0.00002 0.00000 0.00231 0.00235 1.87507 A41 1.91567 0.00038 0.00000 0.00390 0.00396 1.91963 A42 1.91074 -0.00073 0.00000 -0.00761 -0.00760 1.90315 A43 1.85104 0.00018 0.00000 -0.00101 -0.00101 1.85003 A44 1.98366 0.00008 -0.00001 0.00332 0.00321 1.98688 A45 1.87034 0.00026 0.00000 0.00213 0.00217 1.87251 A46 1.92451 -0.00011 0.00000 -0.00063 -0.00061 1.92390 A47 1.91094 -0.00073 0.00000 -0.00730 -0.00730 1.90364 A48 1.91647 0.00042 0.00000 0.00319 0.00324 1.91971 A49 1.85280 0.00005 0.00000 -0.00118 -0.00119 1.85160 D1 -0.00070 0.00002 0.00000 0.00306 0.00306 0.00236 D2 -2.95599 -0.00062 -0.00001 -0.00891 -0.00874 -2.96474 D3 2.95327 0.00068 0.00000 0.01363 0.01348 2.96675 D4 -0.00202 0.00004 0.00000 0.00166 0.00168 -0.00034 D5 1.21400 0.00048 -0.00001 -0.01887 -0.01916 1.19484 D6 -0.55929 0.00028 -0.00002 -0.02172 -0.02172 -0.58101 D7 2.94488 0.00030 -0.00001 -0.01432 -0.01447 2.93041 D8 -1.73955 0.00014 -0.00002 -0.02834 -0.02855 -1.76809 D9 2.77034 -0.00007 -0.00003 -0.03120 -0.03111 2.73923 D10 -0.00867 -0.00005 -0.00001 -0.02380 -0.02386 -0.03253 D11 -1.21506 -0.00048 0.00001 0.02005 0.02032 -1.19475 D12 0.55606 -0.00011 0.00002 0.02198 0.02201 0.57807 D13 -2.94588 -0.00025 0.00001 0.01484 0.01501 -2.93087 D14 1.74005 -0.00018 0.00001 0.03055 0.03074 1.77079 D15 -2.77201 0.00019 0.00003 0.03248 0.03244 -2.73957 D16 0.00923 0.00005 0.00001 0.02534 0.02544 0.03467 D17 1.05368 -0.00096 -0.00001 -0.02250 -0.02261 1.03107 D18 2.99906 -0.00143 -0.00005 -0.02286 -0.02309 2.97598 D19 -1.17884 -0.00095 -0.00001 -0.02768 -0.02772 -1.20657 D20 -1.06654 -0.00014 -0.00001 -0.00616 -0.00619 -1.07273 D21 0.87885 -0.00062 -0.00006 -0.00652 -0.00666 0.87218 D22 2.98412 -0.00014 -0.00002 -0.01133 -0.01130 2.97282 D23 -3.11247 -0.00031 0.00000 -0.02105 -0.02111 -3.13359 D24 -1.16709 -0.00079 -0.00005 -0.02141 -0.02159 -1.18868 D25 0.93819 -0.00031 -0.00001 -0.02623 -0.02623 0.91196 D26 -0.52955 0.00034 -0.00002 -0.02305 -0.02299 -0.55254 D27 -2.68918 -0.00025 -0.00002 -0.02958 -0.02955 -2.71873 D28 1.58538 -0.00029 -0.00002 -0.02910 -0.02909 1.55629 D29 1.15768 0.00095 0.00001 -0.00242 -0.00242 1.15527 D30 -1.00195 0.00035 0.00001 -0.00895 -0.00897 -1.01092 D31 -3.01057 0.00032 0.00001 -0.00846 -0.00851 -3.01908 D32 2.95320 0.00040 0.00000 -0.01277 -0.01273 2.94048 D33 0.79357 -0.00020 0.00000 -0.01931 -0.01928 0.77429 D34 -1.21505 -0.00023 -0.00001 -0.01882 -0.01882 -1.23387 D35 -2.99134 0.00153 0.00006 0.02071 0.02086 -2.97049 D36 -1.04383 0.00100 0.00001 0.01321 0.01331 -1.03052 D37 1.18624 0.00107 0.00002 0.02151 0.02156 1.20780 D38 -0.87068 0.00041 0.00006 0.00123 0.00135 -0.86933 D39 1.07684 -0.00012 0.00001 -0.00627 -0.00620 1.07063 D40 -2.97627 -0.00005 0.00002 0.00202 0.00205 -2.97423 D41 1.17436 0.00083 0.00006 0.01742 0.01756 1.19191 D42 3.12187 0.00029 0.00001 0.00993 0.01001 3.13188 D43 -0.93124 0.00037 0.00002 0.01822 0.01826 -0.91299 D44 0.54012 -0.00042 0.00002 0.01571 0.01568 0.55580 D45 -1.57341 0.00026 0.00003 0.02134 0.02134 -1.55207 D46 2.70056 0.00011 0.00002 0.02188 0.02187 2.72243 D47 -1.14991 -0.00092 -0.00001 -0.00554 -0.00555 -1.15547 D48 3.01974 -0.00024 0.00000 0.00008 0.00011 3.01985 D49 1.01053 -0.00040 -0.00001 0.00063 0.00063 1.01116 D50 -2.94454 -0.00039 0.00001 0.00534 0.00531 -2.93923 D51 1.22511 0.00029 0.00001 0.01097 0.01097 1.23608 D52 -0.78410 0.00013 0.00001 0.01151 0.01150 -0.77260 D53 1.95669 -0.00059 -0.00001 -0.02555 -0.02563 1.93106 D54 0.00617 0.00032 0.00002 -0.01880 -0.01881 -0.01263 D55 -2.69930 -0.00013 0.00007 -0.04428 -0.04416 -2.74345 D56 -1.16078 -0.00123 0.00001 -0.04954 -0.04964 -1.21042 D57 -3.11130 -0.00033 0.00004 -0.04279 -0.04281 3.12908 D58 0.46642 -0.00077 0.00009 -0.06827 -0.06816 0.39826 D59 -0.00910 -0.00049 -0.00004 0.03299 0.03302 0.02392 D60 3.11334 0.00005 -0.00005 0.05232 0.05208 -3.11776 D61 -0.00575 -0.00002 0.00000 0.00573 0.00572 -0.00003 D62 -1.85206 -0.00023 0.00009 0.01007 0.01012 -1.84194 D63 1.75920 -0.00073 0.00013 -0.01486 -0.01487 1.74433 D64 1.84547 0.00018 -0.00010 -0.00675 -0.00680 1.83867 D65 -0.00084 -0.00003 0.00000 -0.00241 -0.00240 -0.00325 D66 -2.67277 -0.00053 0.00003 -0.02734 -0.02739 -2.70016 D67 -1.76550 0.00068 -0.00013 0.01693 0.01692 -1.74858 D68 2.67137 0.00048 -0.00003 0.02127 0.02132 2.69268 D69 -0.00056 -0.00002 0.00000 -0.00366 -0.00366 -0.00422 D70 -1.95232 0.00055 0.00002 0.01842 0.01853 -1.93379 D71 1.16639 0.00116 0.00000 0.04106 0.04119 1.20758 D72 -0.00475 -0.00026 -0.00002 0.02287 0.02287 0.01812 D73 3.11397 0.00035 -0.00004 0.04552 0.04553 -3.12369 D74 2.70104 0.00014 -0.00007 0.04997 0.04982 2.75086 D75 -0.46343 0.00075 -0.00009 0.07261 0.07248 -0.39095 D76 0.00858 0.00047 0.00004 -0.03447 -0.03450 -0.02592 D77 -3.11485 -0.00004 0.00005 -0.05272 -0.05249 3.11585 D78 -0.00649 -0.00001 0.00000 0.00451 0.00450 -0.00198 D79 2.08417 -0.00013 -0.00001 0.00425 0.00421 2.08837 D80 -2.17129 -0.00025 -0.00001 0.00044 0.00042 -2.17087 D81 2.15813 0.00019 0.00000 0.00829 0.00830 2.16643 D82 -2.03440 0.00007 -0.00001 0.00803 0.00801 -2.02640 D83 -0.00668 -0.00005 0.00000 0.00422 0.00422 -0.00246 D84 -2.10001 0.00021 0.00001 0.00494 0.00497 -2.09504 D85 -0.00936 0.00009 0.00000 0.00468 0.00468 -0.00468 D86 2.01837 -0.00003 0.00000 0.00087 0.00089 2.01926 Item Value Threshold Converged? Maximum Force 0.004813 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.099657 0.001800 NO RMS Displacement 0.020956 0.001200 NO Predicted change in Energy=-5.285241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756203 2.340304 0.645690 2 6 0 0.740559 2.311405 -0.756801 3 6 0 -0.100800 1.408526 -1.390819 4 6 0 -0.068912 1.462064 1.334843 5 1 0 1.525302 2.922762 1.174992 6 1 0 1.497429 2.871650 -1.326113 7 6 0 0.177431 -1.361713 1.164034 8 6 0 1.098137 -0.289411 0.694273 9 6 0 1.080479 -0.314822 -0.701873 10 6 0 0.153476 -1.404602 -1.112890 11 8 0 -0.389583 -2.001067 0.042917 12 8 0 -0.219643 -1.869956 -2.177382 13 8 0 -0.175323 -1.785930 2.252376 14 6 0 -1.407535 1.054473 -0.767950 15 6 0 -1.391671 1.085370 0.752474 16 1 0 -1.749272 0.045685 -1.128316 17 1 0 -2.170987 1.792912 -1.142547 18 1 0 -2.143741 1.842084 1.112984 19 1 0 -1.727806 0.093167 1.160611 20 1 0 -0.005222 1.211503 -2.470822 21 1 0 1.866147 0.028220 -1.378348 22 1 0 1.902444 0.074489 1.337080 23 1 0 0.049499 1.307807 2.419389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402875 0.000000 3 C 2.397923 1.387463 0.000000 4 C 1.388183 2.398248 2.726374 0.000000 5 H 1.100424 2.172879 3.394187 2.168112 0.000000 6 H 2.172499 1.100384 2.167777 3.394267 2.501783 7 C 3.782669 4.183122 3.778745 2.839644 4.491504 8 C 2.652297 2.999620 2.944155 2.200000 3.275915 9 C 2.995125 2.648704 2.200000 2.937114 3.768613 10 C 4.180933 3.778911 2.838237 3.776060 5.083541 11 O 4.530305 4.529258 3.710029 3.710146 5.403006 12 O 5.162199 4.519271 3.373611 4.843635 6.103556 13 O 4.524930 5.165476 4.845924 3.376782 5.121003 14 C 2.886781 2.488837 1.490260 2.525823 3.983349 15 C 2.489905 2.885736 2.522792 1.493568 3.473221 16 H 3.832725 3.386852 2.154925 3.301044 4.930075 17 H 3.473597 2.982404 2.120157 3.265830 4.506674 18 H 2.979306 3.469228 3.260461 2.120979 3.825388 19 H 3.388963 3.832737 3.299563 2.157815 4.311558 20 H 3.400971 2.168834 1.101980 3.814436 4.308465 21 H 3.267176 2.620344 2.402974 3.627916 3.874803 22 H 2.631692 3.276904 3.637866 2.410729 2.877702 23 H 2.170597 3.401905 3.814501 1.101843 2.516864 6 7 8 9 10 6 H 0.000000 7 C 5.085724 0.000000 8 C 3.772758 1.489364 0.000000 9 C 3.273703 2.322302 1.396489 0.000000 10 C 4.487539 2.277455 2.324193 1.488586 0.000000 11 O 5.401706 1.409675 2.359521 2.357799 1.409458 12 O 5.114276 3.403093 3.532855 2.507166 1.220211 13 O 6.107106 1.220198 2.507779 3.531117 3.402725 14 C 3.471671 3.476009 3.197267 2.840695 2.933051 15 C 3.982238 2.935929 2.844742 3.191738 3.473762 16 H 4.308860 3.308749 3.397331 2.884322 2.392492 17 H 3.828139 4.559282 4.289191 3.899843 3.953240 18 H 4.501925 3.956610 3.902354 4.282703 4.557707 19 H 4.930103 2.397210 2.889601 3.394373 3.309281 20 H 2.514837 4.457240 3.672597 2.576353 2.951808 21 H 2.867713 3.353712 2.233044 1.092049 2.248708 22 H 3.883393 2.251286 1.092032 2.232603 3.353946 23 H 4.309397 2.952731 2.574253 3.665805 4.454770 11 12 13 14 15 11 O 0.000000 12 O 2.230649 0.000000 13 O 2.230225 4.430777 0.000000 14 C 3.321153 3.456858 4.325345 0.000000 15 C 3.321709 4.323385 3.460286 1.520821 0.000000 16 H 2.722083 2.666456 4.154661 1.124411 2.178576 17 H 4.355802 4.277293 5.321306 1.126266 2.167730 18 H 4.357973 5.320517 4.281982 2.168005 1.126140 19 H 2.725050 4.155792 2.670798 2.178539 1.124291 20 H 4.097221 3.102817 5.596619 2.211541 3.511095 21 H 3.350569 2.931219 4.543226 3.484649 4.033776 22 H 3.352041 4.542638 2.935310 4.043202 3.494973 23 H 4.097446 5.594722 3.106388 3.513725 2.214736 16 17 18 19 20 16 H 0.000000 17 H 1.797457 0.000000 18 H 2.899324 2.256232 0.000000 19 H 2.289520 2.896564 1.798327 0.000000 20 H 2.490615 2.606317 4.220730 4.171964 0.000000 21 H 3.624097 4.412278 5.057276 4.400799 2.468943 22 H 4.406136 5.068961 4.421111 3.634585 4.408186 23 H 4.173097 4.225314 2.608150 2.493729 4.891466 21 22 23 21 H 0.000000 22 H 2.716064 0.000000 23 H 4.400042 2.475050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308993 0.704864 -0.651837 2 6 0 -2.310268 -0.698011 -0.652081 3 6 0 -1.383254 -1.360817 0.139365 4 6 0 -1.378223 1.365552 0.138233 5 1 0 -2.914944 1.255275 -1.387230 6 1 0 -2.917643 -1.246506 -1.387671 7 6 0 1.426524 1.136885 -0.242136 8 6 0 0.302316 0.700782 -1.116307 9 6 0 0.297791 -0.695698 -1.114311 10 6 0 1.420364 -1.140561 -0.243784 11 8 0 2.066833 -0.004093 0.282610 12 8 0 1.879095 -2.218984 0.096044 13 8 0 1.890603 2.211774 0.101561 14 6 0 -0.954938 -0.760600 1.434416 15 6 0 -0.953073 0.760220 1.435756 16 1 0 0.060534 -1.146432 1.724678 17 1 0 -1.664982 -1.127889 2.227771 18 1 0 -1.665720 1.128343 2.226206 19 1 0 0.062488 1.143083 1.729153 20 1 0 -1.214727 -2.443650 0.023473 21 1 0 -0.096374 -1.355666 -1.889969 22 1 0 -0.084515 1.360366 -1.895951 23 1 0 -1.205833 2.447807 0.023942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198562 0.8813625 0.6759998 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6468511507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002168 -0.002734 0.002716 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508021135154E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-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 -0.000920931 -0.002497339 0.005179594 2 6 -0.000857971 -0.001793790 -0.004389047 3 6 -0.004228124 0.008711134 0.000775684 4 6 -0.005714073 0.008443671 -0.002526723 5 1 -0.000130751 -0.000295572 -0.000370605 6 1 -0.000073006 -0.000301162 0.000327680 7 6 -0.001458499 -0.000377358 0.000529926 8 6 0.004176923 -0.006011007 0.000764498 9 6 0.005401727 -0.005911947 -0.001440296 10 6 -0.001743588 -0.000442428 -0.000176305 11 8 0.000754743 -0.000607653 0.000116140 12 8 0.000777910 0.000375049 -0.000834306 13 8 0.000828991 0.000460287 0.000823275 14 6 0.000573828 -0.000798096 -0.001464461 15 6 0.002499734 -0.000206650 0.002679257 16 1 -0.000113879 0.000099381 0.000066479 17 1 0.000399733 0.000364845 -0.000198300 18 1 0.000360523 0.000279838 0.000163719 19 1 0.000024024 0.000169551 -0.000039389 20 1 -0.000622995 0.000092409 0.000200153 21 1 0.000587943 -0.000031708 0.000338298 22 1 0.000171132 0.000122122 -0.000199951 23 1 -0.000693395 0.000156421 -0.000325324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008711134 RMS 0.002441264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007894242 RMS 0.001094767 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 DE= -2.05D-04 DEPred=-5.29D-04 R= 3.87D-01 Trust test= 3.87D-01 RLast= 2.42D-01 DXMaxT set to 9.24D-01 ITU= 0 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00553 0.00687 0.00787 0.00901 Eigenvalues --- 0.01158 0.01499 0.01526 0.01851 0.01979 Eigenvalues --- 0.02121 0.02332 0.02692 0.02742 0.02903 Eigenvalues --- 0.03360 0.03876 0.03894 0.04259 0.04723 Eigenvalues --- 0.04882 0.05108 0.05154 0.05474 0.06056 Eigenvalues --- 0.06645 0.07251 0.08034 0.09657 0.10067 Eigenvalues --- 0.10536 0.11545 0.11766 0.12621 0.13816 Eigenvalues --- 0.16335 0.16588 0.27243 0.30053 0.30330 Eigenvalues --- 0.31265 0.32872 0.34856 0.37429 0.37946 Eigenvalues --- 0.39170 0.39274 0.39884 0.40605 0.40796 Eigenvalues --- 0.41247 0.43337 0.43769 0.44658 0.45549 Eigenvalues --- 0.51072 0.55518 0.60779 0.69238 1.28470 Eigenvalues --- 1.399071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.39767369D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63145 0.36855 Iteration 1 RMS(Cart)= 0.01193500 RMS(Int)= 0.00007803 Iteration 2 RMS(Cart)= 0.00010293 RMS(Int)= 0.00002572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002572 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65105 0.00247 0.00766 -0.00077 0.00689 2.65794 R2 2.62329 -0.00341 -0.00530 -0.00156 -0.00685 2.61644 R3 2.07950 -0.00043 -0.00054 -0.00116 -0.00170 2.07780 R4 2.62193 -0.00280 -0.00440 -0.00132 -0.00573 2.61620 R5 2.07942 -0.00037 -0.00050 -0.00100 -0.00150 2.07792 R6 4.15740 0.00789 0.00000 0.00000 0.00000 4.15740 R7 2.81618 -0.00101 -0.00213 -0.00037 -0.00250 2.81368 R8 2.08244 -0.00027 0.00104 -0.00032 0.00071 2.08315 R9 4.15740 0.00762 0.00000 0.00000 0.00000 4.15740 R10 2.82243 -0.00307 -0.00595 -0.00319 -0.00914 2.81329 R11 2.08218 -0.00042 0.00117 -0.00039 0.00078 2.08296 R12 2.81449 0.00032 0.00044 -0.00001 0.00042 2.81491 R13 2.66390 0.00092 0.00082 -0.00080 0.00002 2.66392 R14 2.30584 0.00033 0.00129 -0.00076 0.00053 2.30637 R15 2.63898 0.00179 -0.00239 0.00789 0.00551 2.64449 R16 2.06364 0.00005 -0.00055 0.00130 0.00075 2.06439 R17 2.81302 0.00060 0.00137 0.00137 0.00274 2.81576 R18 2.06367 0.00020 -0.00056 0.00114 0.00058 2.06426 R19 2.66349 0.00110 0.00089 0.00035 0.00125 2.66474 R20 2.30586 0.00035 0.00125 -0.00078 0.00047 2.30633 R21 2.87394 0.00120 0.00068 0.00252 0.00319 2.87712 R22 2.12483 -0.00008 0.00050 -0.00124 -0.00074 2.12409 R23 2.12833 0.00003 -0.00059 0.00149 0.00090 2.12924 R24 2.12810 0.00000 -0.00036 0.00136 0.00099 2.12909 R25 2.12460 -0.00017 0.00043 -0.00100 -0.00057 2.12403 A1 2.06763 0.00014 -0.00238 -0.00106 -0.00343 2.06420 A2 2.09389 -0.00016 0.00273 -0.00540 -0.00266 2.09123 A3 2.10773 0.00010 -0.00096 0.00715 0.00620 2.11392 A4 2.06804 -0.00023 -0.00259 -0.00056 -0.00317 2.06487 A5 2.09333 0.00009 0.00343 -0.00564 -0.00219 2.09114 A6 2.10830 0.00021 -0.00152 0.00628 0.00477 2.11307 A7 1.61185 -0.00035 -0.00972 -0.00382 -0.01359 1.59827 A8 2.08901 0.00005 0.00743 0.00354 0.01097 2.09998 A9 2.10784 0.00009 0.00067 -0.00096 -0.00029 2.10756 A10 1.72524 0.00089 0.00354 0.00541 0.00896 1.73420 A11 1.69138 -0.00049 0.00332 -0.00067 0.00263 1.69401 A12 2.02996 -0.00015 -0.00686 -0.00282 -0.00968 2.02028 A13 1.61463 -0.00048 -0.01004 -0.00644 -0.01646 1.59816 A14 2.08564 0.00056 0.00865 0.00618 0.01483 2.10047 A15 2.10987 -0.00014 0.00001 -0.00304 -0.00304 2.10684 A16 1.72692 0.00104 0.00323 -0.00025 0.00297 1.72989 A17 1.68921 -0.00044 0.00376 0.00235 0.00609 1.69529 A18 2.03048 -0.00045 -0.00736 -0.00154 -0.00890 2.02158 A19 1.90112 -0.00025 -0.00044 -0.00041 -0.00080 1.90032 A20 2.36079 -0.00122 -0.00364 -0.00227 -0.00591 2.35488 A21 2.02127 0.00147 0.00400 0.00268 0.00667 2.02795 A22 1.72482 0.00040 0.00342 0.00065 0.00404 1.72886 A23 1.87431 -0.00067 0.00077 0.00645 0.00720 1.88151 A24 1.52480 0.00026 0.00415 -0.00979 -0.00564 1.51916 A25 1.86964 0.00021 0.00109 0.00152 0.00264 1.87228 A26 2.10548 -0.00020 -0.00057 0.00090 0.00039 2.10587 A27 2.21914 -0.00001 -0.00442 -0.00083 -0.00522 2.21392 A28 1.88138 -0.00114 -0.00229 -0.00994 -0.01224 1.86915 A29 1.72403 0.00064 0.00230 -0.00265 -0.00044 1.72359 A30 1.51702 0.00053 0.00861 0.01134 0.01990 1.53692 A31 1.87260 -0.00015 -0.00007 -0.00431 -0.00436 1.86823 A32 2.21992 0.00008 -0.00433 -0.00472 -0.00899 2.21093 A33 2.10245 0.00007 0.00024 0.00966 0.00992 2.11237 A34 1.90004 -0.00020 -0.00014 0.00227 0.00218 1.90222 A35 2.36100 -0.00117 -0.00369 -0.00295 -0.00666 2.35434 A36 2.02214 0.00137 0.00376 0.00069 0.00444 2.02658 A37 1.88101 0.00039 -0.00032 0.00074 0.00049 1.88150 A38 1.98655 -0.00022 -0.00108 -0.00031 -0.00138 1.98516 A39 1.92377 0.00025 0.00040 0.00319 0.00359 1.92736 A40 1.87507 -0.00035 -0.00087 -0.00449 -0.00536 1.86971 A41 1.91963 0.00026 -0.00146 0.00318 0.00171 1.92134 A42 1.90315 0.00001 0.00280 -0.00336 -0.00057 1.90257 A43 1.85003 0.00005 0.00037 0.00164 0.00202 1.85205 A44 1.98688 0.00013 -0.00118 -0.00240 -0.00358 1.98330 A45 1.87251 -0.00046 -0.00080 -0.00102 -0.00183 1.87068 A46 1.92390 0.00010 0.00022 0.00344 0.00367 1.92758 A47 1.90364 -0.00008 0.00269 -0.00340 -0.00071 1.90293 A48 1.91971 0.00019 -0.00119 0.00282 0.00162 1.92133 A49 1.85160 0.00010 0.00044 0.00054 0.00098 1.85258 D1 0.00236 -0.00014 -0.00113 -0.00464 -0.00577 -0.00341 D2 -2.96474 -0.00056 0.00322 -0.00573 -0.00255 -2.96729 D3 2.96675 0.00039 -0.00497 0.00048 -0.00446 2.96230 D4 -0.00034 -0.00003 -0.00062 -0.00061 -0.00124 -0.00158 D5 1.19484 0.00135 0.00706 0.00363 0.01067 1.20552 D6 -0.58101 0.00033 0.00801 0.00669 0.01471 -0.56630 D7 2.93041 0.00052 0.00533 0.00200 0.00736 2.93776 D8 -1.76809 0.00084 0.01052 -0.00021 0.01030 -1.75780 D9 2.73923 -0.00018 0.01147 0.00286 0.01434 2.75357 D10 -0.03253 0.00001 0.00879 -0.00184 0.00698 -0.02555 D11 -1.19475 -0.00128 -0.00749 -0.00702 -0.01455 -1.20930 D12 0.57807 -0.00044 -0.00811 -0.00243 -0.01053 0.56754 D13 -2.93087 -0.00051 -0.00553 -0.00377 -0.00933 -2.94020 D14 1.77079 -0.00087 -0.01133 -0.00717 -0.01854 1.75225 D15 -2.73957 -0.00003 -0.01195 -0.00257 -0.01452 -2.75409 D16 0.03467 -0.00010 -0.00937 -0.00392 -0.01332 0.02135 D17 1.03107 0.00040 0.00833 0.01043 0.01869 1.04976 D18 2.97598 0.00016 0.00851 0.00176 0.01026 2.98624 D19 -1.20657 0.00033 0.01022 0.01314 0.02334 -1.18322 D20 -1.07273 0.00029 0.00228 0.00685 0.00908 -1.06364 D21 0.87218 0.00006 0.00246 -0.00182 0.00065 0.87284 D22 2.97282 0.00022 0.00416 0.00956 0.01374 2.98656 D23 -3.13359 0.00037 0.00778 0.00874 0.01647 -3.11712 D24 -1.18868 0.00013 0.00796 0.00006 0.00804 -1.18064 D25 0.91196 0.00030 0.00967 0.01145 0.02112 0.93309 D26 -0.55254 0.00040 0.00847 0.00566 0.01411 -0.53843 D27 -2.71873 0.00002 0.01089 -0.00081 0.01007 -2.70866 D28 1.55629 0.00003 0.01072 -0.00192 0.00879 1.56508 D29 1.15527 0.00053 0.00089 0.00523 0.00612 1.16139 D30 -1.01092 0.00015 0.00330 -0.00123 0.00208 -1.00884 D31 -3.01908 0.00016 0.00314 -0.00235 0.00080 -3.01828 D32 2.94048 0.00042 0.00469 0.00664 0.01131 2.95178 D33 0.77429 0.00004 0.00710 0.00017 0.00726 0.78156 D34 -1.23387 0.00005 0.00693 -0.00095 0.00599 -1.22788 D35 -2.97049 -0.00065 -0.00769 0.00000 -0.00772 -2.97820 D36 -1.03052 -0.00046 -0.00490 0.00377 -0.00111 -1.03163 D37 1.20780 -0.00050 -0.00794 0.00056 -0.00739 1.20041 D38 -0.86933 -0.00003 -0.00050 0.00495 0.00445 -0.86488 D39 1.07063 0.00017 0.00229 0.00872 0.01105 1.08169 D40 -2.97423 0.00012 -0.00075 0.00550 0.00477 -2.96946 D41 1.19191 -0.00038 -0.00647 0.00386 -0.00263 1.18928 D42 3.13188 -0.00018 -0.00369 0.00763 0.00397 3.13585 D43 -0.91299 -0.00023 -0.00673 0.00442 -0.00231 -0.91529 D44 0.55580 -0.00033 -0.00578 -0.00316 -0.00894 0.54686 D45 -1.55207 0.00001 -0.00787 0.00333 -0.00455 -1.55662 D46 2.72243 0.00009 -0.00806 0.00148 -0.00659 2.71584 D47 -1.15547 -0.00052 0.00205 0.00307 0.00515 -1.15032 D48 3.01985 -0.00018 -0.00004 0.00956 0.00953 3.02938 D49 1.01116 -0.00010 -0.00023 0.00771 0.00749 1.01866 D50 -2.93923 -0.00045 -0.00196 0.00092 -0.00102 -2.94025 D51 1.23608 -0.00012 -0.00404 0.00741 0.00337 1.23945 D52 -0.77260 -0.00003 -0.00424 0.00556 0.00133 -0.77127 D53 1.93106 -0.00026 0.00945 -0.00025 0.00920 1.94025 D54 -0.01263 0.00025 0.00693 -0.00795 -0.00100 -0.01363 D55 -2.74345 0.00024 0.01627 -0.01121 0.00505 -2.73840 D56 -1.21042 -0.00057 0.01829 -0.01910 -0.00078 -1.21120 D57 3.12908 -0.00006 0.01578 -0.02680 -0.01098 3.11810 D58 0.39826 -0.00007 0.02512 -0.03006 -0.00493 0.39333 D59 0.02392 -0.00049 -0.01217 0.00818 -0.00403 0.01989 D60 -3.11776 -0.00025 -0.01919 0.02292 0.00384 -3.11392 D61 -0.00003 0.00002 -0.00211 -0.00842 -0.01052 -0.01055 D62 -1.84194 -0.00017 -0.00373 0.00048 -0.00327 -1.84521 D63 1.74433 -0.00018 0.00548 -0.00365 0.00183 1.74616 D64 1.83867 0.00028 0.00251 -0.00444 -0.00193 1.83674 D65 -0.00325 0.00009 0.00089 0.00445 0.00533 0.00208 D66 -2.70016 0.00008 0.01009 0.00033 0.01042 -2.68974 D67 -1.74858 0.00023 -0.00624 -0.00031 -0.00655 -1.75513 D68 2.69268 0.00005 -0.00786 0.00858 0.00071 2.69340 D69 -0.00422 0.00004 0.00135 0.00446 0.00580 0.00158 D70 -1.93379 0.00063 -0.00683 0.01354 0.00670 -1.92709 D71 1.20758 0.00094 -0.01518 0.03175 0.01655 1.22413 D72 0.01812 -0.00040 -0.00843 0.00043 -0.00800 0.01012 D73 -3.12369 -0.00009 -0.01678 0.01864 0.00184 -3.12185 D74 2.75086 -0.00038 -0.01836 0.00017 -0.01823 2.73263 D75 -0.39095 -0.00007 -0.02671 0.01838 -0.00838 -0.39933 D76 -0.02592 0.00054 0.01271 -0.00547 0.00729 -0.01863 D77 3.11585 0.00030 0.01934 -0.01971 -0.00047 3.11537 D78 -0.00198 0.00003 -0.00166 -0.00233 -0.00399 -0.00598 D79 2.08837 -0.00053 -0.00155 -0.00759 -0.00913 2.07925 D80 -2.17087 -0.00035 -0.00015 -0.00731 -0.00745 -2.17833 D81 2.16643 0.00040 -0.00306 0.00414 0.00106 2.16749 D82 -2.02640 -0.00016 -0.00295 -0.00112 -0.00407 -2.03047 D83 -0.00246 0.00002 -0.00155 -0.00085 -0.00240 -0.00486 D84 -2.09504 0.00061 -0.00183 0.00597 0.00412 -2.09092 D85 -0.00468 0.00006 -0.00172 0.00071 -0.00101 -0.00569 D86 2.01926 0.00024 -0.00033 0.00099 0.00066 2.01992 Item Value Threshold Converged? Maximum Force 0.003566 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.047374 0.001800 NO RMS Displacement 0.011962 0.001200 NO Predicted change in Energy=-1.900687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762306 2.328887 0.647343 2 6 0 0.743610 2.299162 -0.758742 3 6 0 -0.110612 1.407859 -1.385268 4 6 0 -0.077845 1.467809 1.332687 5 1 0 1.543215 2.898127 1.171843 6 1 0 1.509187 2.846581 -1.327358 7 6 0 0.176666 -1.359762 1.157781 8 6 0 1.091842 -0.281329 0.690546 9 6 0 1.086758 -0.309229 -0.708572 10 6 0 0.164702 -1.404963 -1.120146 11 8 0 -0.377378 -2.006407 0.034346 12 8 0 -0.194629 -1.872612 -2.188650 13 8 0 -0.168998 -1.784294 2.248584 14 6 0 -1.415803 1.053472 -0.762521 15 6 0 -1.399179 1.091299 0.759426 16 1 0 -1.760017 0.044877 -1.119834 17 1 0 -2.175661 1.794981 -1.139792 18 1 0 -2.146589 1.855198 1.116097 19 1 0 -1.739810 0.103570 1.173813 20 1 0 -0.027483 1.213069 -2.467090 21 1 0 1.884856 0.033687 -1.370911 22 1 0 1.892396 0.088149 1.335528 23 1 0 0.035080 1.316787 2.418692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406523 0.000000 3 C 2.396202 1.384431 0.000000 4 C 1.384560 2.395832 2.718813 0.000000 5 H 1.099523 2.173772 3.390406 2.167836 0.000000 6 H 2.173771 1.099590 2.167261 3.390504 2.499964 7 C 3.769570 4.169198 3.769530 2.844385 4.471831 8 C 2.631291 2.980039 2.933983 2.199999 3.247202 9 C 2.983862 2.631344 2.200001 2.946337 3.745857 10 C 4.174061 3.766468 2.838671 3.785239 5.066566 11 O 4.524314 4.519239 3.707247 3.720965 5.388601 12 O 5.158602 4.508727 3.378457 4.855086 6.088757 13 O 4.511049 5.152812 4.837162 3.379845 5.100599 14 C 2.891118 2.492955 1.488936 2.520258 3.987518 15 C 2.493232 2.890556 2.521969 1.488728 3.477412 16 H 3.834284 3.388264 2.156088 3.296862 4.929925 17 H 3.480023 2.986894 2.115313 3.258991 4.515598 18 H 2.984256 3.473525 3.256093 2.115817 3.834770 19 H 3.389660 3.837026 3.302174 2.156042 4.311358 20 H 3.401251 2.166248 1.102357 3.808639 4.306778 21 H 3.255981 2.609515 2.422900 3.635704 3.845430 22 H 2.602231 3.254881 3.627175 2.405269 2.836317 23 H 2.165844 3.400465 3.807838 1.102255 2.515897 6 7 8 9 10 6 H 0.000000 7 C 5.064074 0.000000 8 C 3.745655 1.489588 0.000000 9 C 3.243529 2.327050 1.399406 0.000000 10 C 4.463877 2.278408 2.323951 1.490038 0.000000 11 O 5.381900 1.409688 2.359046 2.361362 1.410120 12 O 5.090736 3.405801 3.532274 2.505344 1.220457 13 O 6.086762 1.220476 2.505215 3.535182 3.406405 14 C 3.477046 3.470909 3.190828 2.850031 2.944451 15 C 3.986762 2.941033 2.845003 3.208798 3.494258 16 H 4.310488 3.303223 3.393669 2.898043 2.409684 17 H 3.836554 4.556828 4.282263 3.906024 3.964508 18 H 4.507550 3.966764 3.902983 4.297521 4.579464 19 H 4.933147 2.411322 2.898266 3.421002 3.341419 20 H 2.515691 4.449812 3.668348 2.579013 2.950471 21 H 2.838203 3.354683 2.231079 1.092358 2.256441 22 H 3.853149 2.252059 1.092429 2.232780 3.353304 23 H 4.306523 2.962069 2.580156 3.678278 4.466329 11 12 13 14 15 11 O 0.000000 12 O 2.234504 0.000000 13 O 2.235085 4.438187 0.000000 14 C 3.328089 3.476647 4.321364 0.000000 15 C 3.341497 4.350501 3.464098 1.522508 0.000000 16 H 2.729760 2.696214 4.150115 1.124019 2.181014 17 H 4.366116 4.298351 5.321560 1.126744 2.169129 18 H 4.383181 5.350520 4.294099 2.169336 1.126665 19 H 2.758007 4.195120 2.680786 2.180982 1.123991 20 H 4.092021 3.102724 5.589436 2.204191 3.508102 21 H 3.354763 2.937164 4.541379 3.507770 4.054845 22 H 3.351434 4.540934 2.930710 4.034580 3.488935 23 H 4.110820 5.608264 3.112441 3.506353 2.204792 16 17 18 19 20 16 H 0.000000 17 H 1.798894 0.000000 18 H 2.902772 2.256880 0.000000 19 H 2.294487 2.898897 1.799167 0.000000 20 H 2.486251 2.591333 4.212145 4.173634 0.000000 21 H 3.653528 4.432084 5.075003 4.429301 2.499918 22 H 4.401226 5.058613 4.414069 3.635836 4.405823 23 H 4.166689 4.216497 2.597368 2.484322 4.887282 21 22 23 21 H 0.000000 22 H 2.706998 0.000000 23 H 4.407846 2.476371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301298 0.679951 -0.674611 2 6 0 -2.287490 -0.726436 -0.660656 3 6 0 -1.369339 -1.365918 0.154642 4 6 0 -1.398379 1.352639 0.131141 5 1 0 -2.895878 1.213417 -1.430150 6 1 0 -2.872591 -1.286306 -1.404498 7 6 0 1.414081 1.145322 -0.239820 8 6 0 0.293509 0.693501 -1.111054 9 6 0 0.305017 -0.705857 -1.110608 10 6 0 1.432744 -1.133005 -0.235401 11 8 0 2.069582 0.012731 0.284373 12 8 0 1.902066 -2.207988 0.101739 13 8 0 1.865346 2.230034 0.090818 14 6 0 -0.954288 -0.751261 1.445710 15 6 0 -0.974733 0.771068 1.434449 16 1 0 0.063289 -1.121408 1.747283 17 1 0 -1.668379 -1.122064 2.234464 18 1 0 -1.703009 1.134452 2.213514 19 1 0 0.030994 1.172819 1.735221 20 1 0 -1.190959 -2.449699 0.060880 21 1 0 -0.078214 -1.361748 -1.895584 22 1 0 -0.100872 1.345154 -1.894134 23 1 0 -1.239267 2.437128 0.014810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2162162 0.8818599 0.6766813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5642315587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003439 0.001669 -0.004608 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509620469185E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000793872 -0.000251483 0.000499719 2 6 -0.000300451 -0.000265928 -0.000600265 3 6 -0.004407984 0.007253077 -0.002675072 4 6 -0.004284671 0.007518556 0.002308639 5 1 0.000002932 -0.000072631 0.000115014 6 1 0.000003802 -0.000047616 -0.000079351 7 6 -0.000209138 0.000349921 0.000253259 8 6 0.005486400 -0.007626311 -0.002153215 9 6 0.004027276 -0.007593377 0.004009017 10 6 -0.000053577 0.000100702 -0.000876258 11 8 0.000477390 0.000069857 -0.000194084 12 8 0.000229266 0.000371825 0.000456071 13 8 0.000213882 0.000307673 -0.000546052 14 6 -0.000224335 0.000094584 0.000274637 15 6 0.000015448 0.000083652 -0.000549027 16 1 0.000231633 -0.000035287 0.000107942 17 1 0.000141838 -0.000036082 -0.000016032 18 1 0.000149164 -0.000027908 0.000045126 19 1 0.000213504 -0.000016979 -0.000080967 20 1 -0.000046419 0.000042032 0.000014765 21 1 -0.000688858 -0.000041466 -0.000240144 22 1 -0.000006306 -0.000249440 -0.000132347 23 1 -0.000176924 0.000072631 0.000058624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007626311 RMS 0.002242979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009012139 RMS 0.001013670 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -1.60D-04 DEPred=-1.90D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 1.5541D+00 2.9305D-01 Trust test= 8.41D-01 RLast= 9.77D-02 DXMaxT set to 9.24D-01 ITU= 1 0 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00554 0.00700 0.00854 0.00936 Eigenvalues --- 0.01142 0.01490 0.01531 0.01864 0.01986 Eigenvalues --- 0.02175 0.02330 0.02735 0.02755 0.02887 Eigenvalues --- 0.03541 0.03881 0.03982 0.04072 0.04801 Eigenvalues --- 0.04925 0.05139 0.05272 0.05491 0.06061 Eigenvalues --- 0.06648 0.07254 0.08093 0.09472 0.10135 Eigenvalues --- 0.10560 0.11593 0.11830 0.12826 0.14054 Eigenvalues --- 0.16297 0.16549 0.27646 0.30030 0.30325 Eigenvalues --- 0.31261 0.32993 0.34871 0.37702 0.38081 Eigenvalues --- 0.39168 0.39273 0.39970 0.40631 0.41093 Eigenvalues --- 0.41427 0.43330 0.43775 0.44675 0.45515 Eigenvalues --- 0.50720 0.53203 0.60020 0.69363 1.27348 Eigenvalues --- 1.399071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.16700789D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.65903 0.18836 0.15260 Iteration 1 RMS(Cart)= 0.01692256 RMS(Int)= 0.00012762 Iteration 2 RMS(Cart)= 0.00019119 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005667 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65794 0.00081 0.00082 0.00170 0.00257 2.66052 R2 2.61644 -0.00056 0.00014 -0.00373 -0.00356 2.61287 R3 2.07780 0.00002 0.00035 -0.00074 -0.00038 2.07742 R4 2.61620 -0.00035 0.00013 -0.00218 -0.00202 2.61417 R5 2.07792 0.00002 0.00030 -0.00087 -0.00057 2.07736 R6 4.15740 0.00859 0.00000 0.00000 0.00000 4.15740 R7 2.81368 -0.00015 -0.00003 -0.00037 -0.00043 2.81325 R8 2.08315 -0.00003 0.00019 -0.00035 -0.00017 2.08299 R9 4.15740 0.00901 0.00000 0.00000 0.00000 4.15740 R10 2.81329 -0.00009 0.00066 -0.00195 -0.00133 2.81196 R11 2.08296 0.00003 0.00022 0.00016 0.00038 2.08334 R12 2.81491 -0.00062 0.00004 0.00134 0.00138 2.81630 R13 2.66392 0.00006 0.00033 0.00156 0.00187 2.66580 R14 2.30637 -0.00066 0.00035 -0.00090 -0.00054 2.30582 R15 2.64449 -0.00091 -0.00287 0.00339 0.00058 2.64507 R16 2.06439 -0.00017 -0.00048 -0.00007 -0.00055 2.06384 R17 2.81576 -0.00064 -0.00037 -0.00177 -0.00213 2.81363 R18 2.06426 -0.00037 -0.00043 0.00080 0.00037 2.06463 R19 2.66474 -0.00028 -0.00006 -0.00071 -0.00079 2.66395 R20 2.30633 -0.00061 0.00036 -0.00084 -0.00048 2.30585 R21 2.87712 -0.00018 -0.00081 0.00004 -0.00085 2.87627 R22 2.12409 -0.00007 0.00046 -0.00076 -0.00030 2.12379 R23 2.12924 -0.00011 -0.00055 0.00049 -0.00006 2.12918 R24 2.12909 -0.00010 -0.00049 0.00079 0.00030 2.12939 R25 2.12403 -0.00008 0.00037 -0.00066 -0.00029 2.12375 A1 2.06420 0.00019 0.00018 -0.00055 -0.00042 2.06378 A2 2.09123 0.00007 0.00204 -0.00360 -0.00154 2.08970 A3 2.11392 -0.00024 -0.00251 0.00400 0.00151 2.11544 A4 2.06487 0.00007 0.00001 -0.00094 -0.00097 2.06391 A5 2.09114 0.00007 0.00217 -0.00427 -0.00208 2.08906 A6 2.11307 -0.00012 -0.00225 0.00531 0.00308 2.11614 A7 1.59827 0.00033 0.00061 -0.00140 -0.00086 1.59741 A8 2.09998 -0.00027 -0.00067 0.00282 0.00218 2.10216 A9 2.10756 0.00012 0.00038 0.00050 0.00090 2.10845 A10 1.73420 -0.00007 -0.00159 -0.00661 -0.00823 1.72597 A11 1.69401 -0.00023 0.00048 0.00509 0.00562 1.69963 A12 2.02028 0.00013 0.00046 -0.00225 -0.00183 2.01846 A13 1.59816 0.00039 0.00146 -0.00387 -0.00251 1.59565 A14 2.10047 -0.00042 -0.00147 0.00418 0.00272 2.10320 A15 2.10684 0.00023 0.00104 -0.00059 0.00048 2.10731 A16 1.72989 -0.00001 0.00033 0.00733 0.00764 1.73753 A17 1.69529 -0.00027 -0.00052 0.00039 -0.00005 1.69524 A18 2.02158 0.00015 -0.00001 -0.00480 -0.00486 2.01672 A19 1.90032 -0.00008 0.00009 0.00281 0.00295 1.90328 A20 2.35488 -0.00006 0.00051 -0.00293 -0.00241 2.35247 A21 2.02795 0.00015 -0.00062 0.00002 -0.00059 2.02736 A22 1.72886 0.00016 0.00004 -0.00873 -0.00884 1.72002 A23 1.88151 -0.00072 -0.00214 -0.01566 -0.01799 1.86353 A24 1.51916 0.00041 0.00364 0.01912 0.02283 1.54199 A25 1.87228 -0.00005 -0.00045 -0.00654 -0.00702 1.86526 A26 2.10587 0.00001 -0.00037 0.01071 0.01037 2.11624 A27 2.21392 0.00010 -0.00005 -0.00212 -0.00214 2.21177 A28 1.86915 -0.00014 0.00322 0.01387 0.01689 1.88604 A29 1.72359 -0.00004 0.00110 0.00735 0.00832 1.73191 A30 1.53692 -0.00008 -0.00322 -0.02268 -0.02581 1.51110 A31 1.86823 0.00045 0.00146 0.00599 0.00743 1.87567 A32 2.21093 0.00008 0.00127 0.00239 0.00370 2.21462 A33 2.11237 -0.00044 -0.00328 -0.00698 -0.01026 2.10212 A34 1.90222 -0.00029 -0.00080 -0.00291 -0.00368 1.89855 A35 2.35434 -0.00004 0.00074 -0.00110 -0.00036 2.35399 A36 2.02658 0.00033 0.00004 0.00393 0.00398 2.03057 A37 1.88150 -0.00002 -0.00030 0.00069 0.00038 1.88188 A38 1.98516 0.00012 0.00003 -0.00208 -0.00206 1.98311 A39 1.92736 -0.00011 -0.00106 0.00052 -0.00053 1.92684 A40 1.86971 -0.00008 0.00147 -0.00208 -0.00060 1.86910 A41 1.92134 0.00007 -0.00119 0.00115 -0.00008 1.92126 A42 1.90257 -0.00011 0.00135 0.00033 0.00173 1.90431 A43 1.85205 0.00010 -0.00053 0.00238 0.00183 1.85388 A44 1.98330 0.00036 0.00073 0.00068 0.00139 1.98469 A45 1.87068 -0.00015 0.00029 -0.00286 -0.00255 1.86813 A46 1.92758 -0.00021 -0.00116 0.00093 -0.00023 1.92735 A47 1.90293 -0.00019 0.00136 -0.00187 -0.00047 1.90245 A48 1.92133 0.00004 -0.00105 0.00177 0.00070 1.92202 A49 1.85258 0.00012 -0.00015 0.00120 0.00105 1.85362 D1 -0.00341 0.00009 0.00150 0.00564 0.00715 0.00374 D2 -2.96729 -0.00005 0.00221 0.00445 0.00666 -2.96062 D3 2.96230 0.00017 -0.00054 0.00510 0.00456 2.96686 D4 -0.00158 0.00003 0.00017 0.00390 0.00408 0.00250 D5 1.20552 0.00028 -0.00072 0.00968 0.00893 1.21445 D6 -0.56630 0.00011 -0.00170 0.00284 0.00111 -0.56519 D7 2.93776 0.00022 -0.00030 0.00772 0.00740 2.94516 D8 -1.75780 0.00016 0.00085 0.01103 0.01188 -1.74592 D9 2.75357 0.00000 -0.00014 0.00419 0.00406 2.75763 D10 -0.02555 0.00011 0.00126 0.00908 0.01035 -0.01520 D11 -1.20930 -0.00023 0.00186 0.00371 0.00563 -1.20367 D12 0.56754 -0.00016 0.00023 -0.00443 -0.00418 0.56336 D13 -2.94020 -0.00018 0.00089 -0.00145 -0.00055 -2.94074 D14 1.75225 -0.00007 0.00163 0.00390 0.00557 1.75781 D15 -2.75409 0.00001 0.00000 -0.00424 -0.00425 -2.75834 D16 0.02135 -0.00002 0.00066 -0.00127 -0.00061 0.02074 D17 1.04976 -0.00027 -0.00292 -0.02434 -0.02743 1.02233 D18 2.98624 0.00017 0.00002 -0.01108 -0.01101 2.97523 D19 -1.18322 -0.00030 -0.00373 -0.02137 -0.02511 -1.20833 D20 -1.06364 -0.00005 -0.00215 -0.02606 -0.02842 -1.09206 D21 0.87284 0.00038 0.00079 -0.01280 -0.01200 0.86084 D22 2.98656 -0.00008 -0.00296 -0.02310 -0.02610 2.96046 D23 -3.11712 -0.00011 -0.00239 -0.02351 -0.02605 3.14002 D24 -1.18064 0.00032 0.00055 -0.01025 -0.00963 -1.19027 D25 0.93309 -0.00014 -0.00320 -0.02054 -0.02373 0.90936 D26 -0.53843 0.00011 -0.00130 -0.00522 -0.00655 -0.54499 D27 -2.70866 0.00001 0.00108 -0.00560 -0.00450 -2.71316 D28 1.56508 -0.00001 0.00144 -0.00753 -0.00606 1.55902 D29 1.16139 0.00039 -0.00172 -0.01023 -0.01208 1.14931 D30 -1.00884 0.00029 0.00066 -0.01061 -0.01003 -1.01886 D31 -3.01828 0.00027 0.00102 -0.01254 -0.01159 -3.02987 D32 2.95178 0.00012 -0.00191 -0.00854 -0.01051 2.94127 D33 0.78156 0.00002 0.00047 -0.00892 -0.00845 0.77311 D34 -1.22788 0.00001 0.00083 -0.01085 -0.01002 -1.23790 D35 -2.97820 0.00030 -0.00055 -0.01337 -0.01396 -2.99216 D36 -1.03163 0.00010 -0.00165 -0.02874 -0.03020 -1.06183 D37 1.20041 0.00022 -0.00077 -0.02688 -0.02763 1.17278 D38 -0.86488 -0.00004 -0.00172 -0.00895 -0.01071 -0.87559 D39 1.08169 -0.00025 -0.00282 -0.02432 -0.02694 1.05474 D40 -2.96946 -0.00013 -0.00194 -0.02246 -0.02438 -2.99383 D41 1.18928 0.00004 -0.00178 -0.01218 -0.01403 1.17525 D42 3.13585 -0.00017 -0.00288 -0.02755 -0.03027 3.10558 D43 -0.91529 -0.00004 -0.00200 -0.02569 -0.02770 -0.94300 D44 0.54686 -0.00011 0.00065 -0.01198 -0.01130 0.53557 D45 -1.55662 0.00001 -0.00171 -0.00807 -0.00980 -1.56642 D46 2.71584 0.00006 -0.00109 -0.00839 -0.00950 2.70634 D47 -1.15032 -0.00047 -0.00091 -0.01286 -0.01366 -1.16398 D48 3.02938 -0.00035 -0.00327 -0.00896 -0.01217 3.01721 D49 1.01866 -0.00030 -0.00265 -0.00927 -0.01187 1.00679 D50 -2.94025 -0.00019 -0.00046 -0.01590 -0.01631 -2.95655 D51 1.23945 -0.00007 -0.00282 -0.01200 -0.01481 1.22464 D52 -0.77127 -0.00002 -0.00221 -0.01231 -0.01451 -0.78578 D53 1.94025 -0.00050 0.00078 -0.01751 -0.01679 1.92347 D54 -0.01363 0.00023 0.00321 0.00497 0.00817 -0.00547 D55 -2.73840 0.00007 0.00502 0.00167 0.00668 -2.73172 D56 -1.21120 -0.00049 0.00784 -0.02959 -0.02178 -1.23298 D57 3.11810 0.00024 0.01028 -0.00711 0.00317 3.12127 D58 0.39333 0.00009 0.01208 -0.01040 0.00169 0.39501 D59 0.01989 -0.00026 -0.00367 -0.00235 -0.00604 0.01385 D60 -3.11392 -0.00027 -0.00926 0.00721 -0.00208 -3.11600 D61 -0.01055 0.00011 0.00272 0.02996 0.03267 0.02212 D62 -1.84521 0.00003 -0.00043 0.01377 0.01325 -1.83196 D63 1.74616 -0.00007 0.00165 0.01228 0.01383 1.75999 D64 1.83674 -0.00003 0.00170 0.01086 0.01264 1.84938 D65 0.00208 -0.00011 -0.00145 -0.00533 -0.00678 -0.00470 D66 -2.68974 -0.00021 0.00063 -0.00683 -0.00620 -2.69593 D67 -1.75513 0.00011 -0.00035 0.01829 0.01801 -1.73712 D68 2.69340 0.00003 -0.00350 0.00210 -0.00141 2.69199 D69 0.00158 -0.00007 -0.00142 0.00061 -0.00083 0.00075 D70 -1.92709 -0.00001 -0.00511 -0.01553 -0.02059 -1.94767 D71 1.22413 -0.00003 -0.01193 -0.00317 -0.01505 1.20908 D72 0.01012 -0.00005 -0.00076 0.00403 0.00327 0.01339 D73 -3.12185 -0.00007 -0.00758 0.01640 0.00881 -3.11304 D74 2.73263 0.00019 -0.00139 0.00808 0.00667 2.73931 D75 -0.39933 0.00017 -0.00820 0.02044 0.01221 -0.38713 D76 -0.01863 0.00020 0.00278 -0.00088 0.00191 -0.01671 D77 3.11537 0.00021 0.00817 -0.01066 -0.00248 3.11289 D78 -0.00598 0.00000 0.00067 0.01245 0.01312 0.00714 D79 2.07925 -0.00009 0.00247 0.00796 0.01045 2.08970 D80 -2.17833 -0.00003 0.00248 0.00932 0.01183 -2.16650 D81 2.16749 0.00000 -0.00163 0.01249 0.01083 2.17832 D82 -2.03047 -0.00009 0.00017 0.00800 0.00816 -2.02231 D83 -0.00486 -0.00003 0.00017 0.00937 0.00954 0.00468 D84 -2.09092 0.00009 -0.00216 0.01618 0.01399 -2.07692 D85 -0.00569 0.00000 -0.00037 0.01170 0.01133 0.00563 D86 2.01992 0.00006 -0.00036 0.01306 0.01271 2.03263 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.064740 0.001800 NO RMS Displacement 0.016926 0.001200 NO Predicted change in Energy=-5.202000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758294 2.323625 0.652247 2 6 0 0.749018 2.300567 -0.755419 3 6 0 -0.105934 1.417550 -1.390262 4 6 0 -0.084399 1.459252 1.326425 5 1 0 1.536949 2.889652 1.183110 6 1 0 1.522145 2.846999 -1.314102 7 6 0 0.194465 -1.357692 1.174699 8 6 0 1.106475 -0.280170 0.696956 9 6 0 1.071327 -0.308827 -0.702020 10 6 0 0.146161 -1.404152 -1.103500 11 8 0 -0.375311 -2.006779 0.059327 12 8 0 -0.223635 -1.871837 -2.168121 13 8 0 -0.134739 -1.782196 2.270273 14 6 0 -1.415147 1.062457 -0.776974 15 6 0 -1.400768 1.080804 0.744905 16 1 0 -1.762226 0.059813 -1.147514 17 1 0 -2.169023 1.813223 -1.147787 18 1 0 -2.152496 1.836756 1.109844 19 1 0 -1.735772 0.086171 1.146762 20 1 0 -0.018399 1.226352 -2.472286 21 1 0 1.852099 0.034452 -1.384832 22 1 0 1.921241 0.091133 1.322298 23 1 0 0.016287 1.307766 2.413771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407885 0.000000 3 C 2.395768 1.383362 0.000000 4 C 1.382674 2.395093 2.717092 0.000000 5 H 1.099321 2.173879 3.389453 2.166876 0.000000 6 H 2.173458 1.099291 2.167895 3.388098 2.497620 7 C 3.760712 4.173218 3.790941 2.834777 4.454466 8 C 2.627351 2.982846 2.951045 2.200000 3.235649 9 C 2.976883 2.629767 2.200000 2.928548 3.741762 10 C 4.165773 3.769554 2.847417 3.762548 5.059607 11 O 4.515419 4.525612 3.728257 3.701830 5.375376 12 O 5.149811 4.511180 3.382157 4.829844 6.082942 13 O 4.502586 5.157984 4.861967 3.376444 5.079629 14 C 2.890858 2.493390 1.488708 2.520441 3.986909 15 C 2.492937 2.891431 2.519708 1.488024 3.477662 16 H 3.836274 3.388372 2.155384 3.300592 4.931972 17 H 3.474163 2.984363 2.114636 3.254639 4.508437 18 H 2.986492 3.480390 3.258018 2.113396 3.837442 19 H 3.386902 3.833539 3.296275 2.155147 4.309469 20 H 3.401465 2.165756 1.102268 3.806416 4.306691 21 H 3.253677 2.597735 2.397266 3.623671 3.853026 22 H 2.604887 3.251556 3.636867 2.427830 2.828209 23 H 2.164604 3.400929 3.807579 1.102455 2.515811 6 7 8 9 10 6 H 0.000000 7 C 5.063230 0.000000 8 C 3.741166 1.490321 0.000000 9 C 3.246093 2.321870 1.399711 0.000000 10 C 4.473250 2.279184 2.329630 1.488910 0.000000 11 O 5.389417 1.410679 2.362931 2.357001 1.409702 12 O 5.103383 3.407873 3.537126 2.503873 1.220204 13 O 6.084609 1.220189 2.504401 3.529864 3.406489 14 C 3.478618 3.501000 3.214607 2.840527 2.937424 15 C 3.987779 2.945464 2.853212 3.183696 3.461877 16 H 4.310830 3.351214 3.427405 2.891952 2.405633 17 H 3.836806 4.586362 4.302819 3.898932 3.964030 18 H 4.516536 3.964458 3.908036 4.275443 4.548208 19 H 4.928696 2.410671 2.900844 3.384350 3.290351 20 H 2.518167 4.474718 3.684976 2.584206 2.969883 21 H 2.832719 3.352166 2.233558 1.092555 2.249211 22 H 3.834669 2.258902 1.092137 2.231633 3.357273 23 H 4.305100 2.944777 2.580214 3.665329 4.443260 11 12 13 14 15 11 O 0.000000 12 O 2.236680 0.000000 13 O 2.235307 4.440189 0.000000 14 C 3.346770 3.459057 4.360873 0.000000 15 C 3.324869 4.311548 3.482291 1.522057 0.000000 16 H 2.766008 2.672110 4.209867 1.123859 2.180441 17 H 4.389412 4.290138 5.361761 1.126712 2.170007 18 H 4.362882 5.312177 4.302877 2.168710 1.126827 19 H 2.722831 4.136279 2.704880 2.180985 1.123838 20 H 4.121843 3.119843 5.617541 2.202692 3.504632 21 H 3.348668 2.925090 4.539551 3.478676 4.026385 22 H 3.357155 4.542771 2.938549 4.059791 3.514055 23 H 4.084479 5.582219 3.096977 3.505714 2.201062 16 17 18 19 20 16 H 0.000000 17 H 1.799980 0.000000 18 H 2.899225 2.257814 0.000000 19 H 2.294580 2.904371 1.799880 0.000000 20 H 2.481284 2.593048 4.214098 4.164960 0.000000 21 H 3.622197 4.403367 5.050593 4.391408 2.470212 22 H 4.434962 5.079092 4.437079 3.661227 4.410193 23 H 4.171720 4.209009 2.585280 2.483408 4.886859 21 22 23 21 H 0.000000 22 H 2.708606 0.000000 23 H 4.406917 2.510052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279340 0.744528 -0.656455 2 6 0 -2.304290 -0.662915 -0.681398 3 6 0 -1.409864 -1.348039 0.121283 4 6 0 -1.359066 1.368215 0.165675 5 1 0 -2.857717 1.313281 -1.398416 6 1 0 -2.900299 -1.183553 -1.444386 7 6 0 1.437478 1.129633 -0.232294 8 6 0 0.308307 0.711053 -1.110258 9 6 0 0.290290 -0.688542 -1.109382 10 6 0 1.407570 -1.149343 -0.239783 11 8 0 2.070305 -0.020669 0.283797 12 8 0 1.852935 -2.237886 0.085211 13 8 0 1.912282 2.201862 0.104969 14 6 0 -0.981448 -0.779868 1.428912 15 6 0 -0.948077 0.741659 1.451261 16 1 0 0.021049 -1.192209 1.725616 17 1 0 -1.713518 -1.144168 2.204049 18 1 0 -1.660142 1.112699 2.241851 19 1 0 0.072462 1.101613 1.754482 20 1 0 -1.259626 -2.433312 0.000419 21 1 0 -0.107422 -1.339785 -1.891293 22 1 0 -0.073828 1.368611 -1.894064 23 1 0 -1.174503 2.452081 0.084564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159481 0.8824823 0.6769122 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6129949959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.008624 0.000106 0.009801 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509181342418E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000291063 0.000500520 -0.001048971 2 6 -0.000372670 0.000193773 0.000532929 3 6 -0.005107269 0.007462393 -0.003038987 4 6 -0.004690848 0.007176905 0.004390806 5 1 0.000052677 0.000043233 0.000254950 6 1 -0.000000361 -0.000010111 -0.000331433 7 6 0.000660949 -0.000100421 0.000594424 8 6 0.002864788 -0.008405319 -0.005682884 9 6 0.007043468 -0.007263601 0.002370786 10 6 0.000279833 0.000288404 0.000867126 11 8 0.000188286 0.000257971 0.000451940 12 8 -0.000200020 0.000038855 0.000315147 13 8 -0.000189323 0.000135528 -0.000167562 14 6 -0.000020045 0.000196728 0.000350815 15 6 -0.000688188 0.000251271 -0.000597790 16 1 0.000012081 0.000003236 0.000014046 17 1 0.000024891 -0.000138869 0.000068632 18 1 -0.000010704 -0.000168231 0.000030380 19 1 0.000114106 -0.000101030 -0.000102474 20 1 0.000095211 0.000055970 -0.000093720 21 1 0.000266377 -0.000274927 0.000313083 22 1 -0.000815028 -0.000078903 0.000388641 23 1 0.000200726 -0.000063375 0.000120116 ------------------------------------------------------------------- Cartesian Forces: Max 0.008405319 RMS 0.002436288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009866185 RMS 0.001107536 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 DE= 4.39D-05 DEPred=-5.20D-05 R=-8.44D-01 Trust test=-8.44D-01 RLast= 1.42D-01 DXMaxT set to 4.62D-01 ITU= -1 1 0 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00551 0.00770 0.00867 0.01120 Eigenvalues --- 0.01178 0.01489 0.01535 0.01924 0.02089 Eigenvalues --- 0.02154 0.02333 0.02719 0.02746 0.03373 Eigenvalues --- 0.03467 0.03823 0.03975 0.04098 0.04777 Eigenvalues --- 0.05135 0.05198 0.05301 0.05500 0.06260 Eigenvalues --- 0.06655 0.07263 0.08073 0.09331 0.10270 Eigenvalues --- 0.10697 0.11612 0.11749 0.13543 0.13964 Eigenvalues --- 0.16372 0.16711 0.27840 0.29981 0.30331 Eigenvalues --- 0.31254 0.32999 0.34788 0.37718 0.38137 Eigenvalues --- 0.39054 0.39268 0.39896 0.40626 0.41489 Eigenvalues --- 0.41519 0.43072 0.43765 0.44641 0.45424 Eigenvalues --- 0.50287 0.51597 0.60017 0.69363 1.25131 Eigenvalues --- 1.399081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.88720923D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30761 0.55717 0.08844 0.04677 Iteration 1 RMS(Cart)= 0.01175558 RMS(Int)= 0.00005681 Iteration 2 RMS(Cart)= 0.00009341 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66052 0.00031 -0.00174 0.00101 -0.00074 2.65977 R2 2.61287 0.00105 0.00272 -0.00158 0.00113 2.61401 R3 2.07742 0.00018 0.00043 -0.00007 0.00035 2.07777 R4 2.61417 0.00016 0.00161 -0.00166 -0.00005 2.61412 R5 2.07736 0.00016 0.00053 -0.00016 0.00038 2.07773 R6 4.15740 0.00987 0.00000 0.00000 0.00000 4.15740 R7 2.81325 0.00033 0.00037 0.00020 0.00057 2.81382 R8 2.08299 0.00009 0.00015 -0.00007 0.00008 2.08307 R9 4.15740 0.00914 0.00000 0.00000 0.00000 4.15740 R10 2.81196 0.00063 0.00140 0.00048 0.00189 2.81385 R11 2.08334 0.00015 -0.00022 -0.00003 -0.00025 2.08309 R12 2.81630 -0.00050 -0.00096 -0.00097 -0.00193 2.81437 R13 2.66580 -0.00086 -0.00120 0.00022 -0.00097 2.66483 R14 2.30582 -0.00015 0.00047 -0.00068 -0.00021 2.30561 R15 2.64507 -0.00157 -0.00145 -0.00055 -0.00201 2.64306 R16 2.06384 -0.00041 0.00021 -0.00020 0.00001 2.06385 R17 2.81363 -0.00032 0.00128 -0.00052 0.00076 2.81439 R18 2.06463 -0.00009 -0.00041 -0.00050 -0.00091 2.06372 R19 2.66395 -0.00002 0.00049 0.00042 0.00092 2.66487 R20 2.30585 -0.00023 0.00043 -0.00066 -0.00023 2.30562 R21 2.87627 0.00004 0.00025 -0.00119 -0.00092 2.87535 R22 2.12379 -0.00001 0.00037 -0.00021 0.00016 2.12395 R23 2.12918 -0.00013 -0.00015 -0.00017 -0.00032 2.12885 R24 2.12939 -0.00010 -0.00039 -0.00016 -0.00055 2.12884 R25 2.12375 0.00002 0.00033 -0.00013 0.00020 2.12395 A1 2.06378 0.00010 0.00045 0.00039 0.00086 2.06464 A2 2.08970 0.00014 0.00177 -0.00093 0.00084 2.09054 A3 2.11544 -0.00023 -0.00201 0.00032 -0.00170 2.11374 A4 2.06391 0.00024 0.00077 -0.00028 0.00051 2.06441 A5 2.08906 0.00020 0.00217 -0.00075 0.00141 2.09047 A6 2.11614 -0.00043 -0.00297 0.00093 -0.00205 2.11410 A7 1.59741 0.00039 0.00120 0.00108 0.00229 1.59971 A8 2.10216 -0.00036 -0.00205 0.00015 -0.00190 2.10026 A9 2.10845 0.00012 -0.00050 0.00032 -0.00019 2.10827 A10 1.72597 0.00001 0.00494 -0.00075 0.00417 1.73014 A11 1.69963 -0.00028 -0.00383 0.00092 -0.00292 1.69672 A12 2.01846 0.00020 0.00170 -0.00090 0.00081 2.01926 A13 1.59565 0.00032 0.00269 0.00197 0.00467 1.60032 A14 2.10320 -0.00048 -0.00279 -0.00054 -0.00333 2.09987 A15 2.10731 0.00018 0.00008 0.00126 0.00133 2.10865 A16 1.73753 -0.00019 -0.00528 -0.00241 -0.00770 1.72983 A17 1.69524 -0.00018 -0.00031 0.00248 0.00215 1.69739 A18 2.01672 0.00031 0.00363 -0.00143 0.00221 2.01893 A19 1.90328 -0.00030 -0.00199 -0.00091 -0.00289 1.90038 A20 2.35247 0.00026 0.00201 -0.00010 0.00192 2.35439 A21 2.02736 0.00004 0.00001 0.00098 0.00100 2.02836 A22 1.72002 -0.00011 0.00601 0.00081 0.00682 1.72685 A23 1.86353 0.00015 0.01158 0.00059 0.01219 1.87572 A24 1.54199 -0.00029 -0.01452 -0.00344 -0.01797 1.52402 A25 1.86526 0.00082 0.00464 0.00126 0.00591 1.87117 A26 2.11624 -0.00069 -0.00731 -0.00202 -0.00933 2.10691 A27 2.21177 -0.00006 0.00163 0.00173 0.00336 2.21514 A28 1.88604 -0.00077 -0.01033 -0.00049 -0.01079 1.87525 A29 1.73191 0.00028 -0.00541 -0.00028 -0.00566 1.72625 A30 1.51110 0.00052 0.01628 -0.00273 0.01354 1.52464 A31 1.87567 -0.00054 -0.00457 -0.00052 -0.00508 1.87059 A32 2.21462 0.00017 -0.00189 0.00224 0.00034 2.21496 A33 2.10212 0.00038 0.00579 -0.00004 0.00576 2.10788 A34 1.89855 0.00023 0.00223 -0.00007 0.00217 1.90072 A35 2.35399 0.00016 0.00068 -0.00042 0.00027 2.35426 A36 2.03057 -0.00039 -0.00288 0.00046 -0.00240 2.02816 A37 1.88188 -0.00021 -0.00037 0.00031 -0.00005 1.88183 A38 1.98311 0.00042 0.00147 -0.00012 0.00136 1.98447 A39 1.92684 -0.00016 -0.00007 -0.00102 -0.00109 1.92574 A40 1.86910 -0.00004 0.00103 -0.00077 0.00026 1.86936 A41 1.92126 -0.00003 -0.00036 -0.00020 -0.00056 1.92070 A42 1.90431 -0.00025 -0.00077 0.00083 0.00006 1.90436 A43 1.85388 0.00005 -0.00150 0.00142 -0.00007 1.85381 A44 1.98469 0.00007 -0.00063 0.00037 -0.00025 1.98444 A45 1.86813 0.00004 0.00191 -0.00067 0.00124 1.86937 A46 1.92735 -0.00006 -0.00031 -0.00132 -0.00164 1.92572 A47 1.90245 -0.00008 0.00076 0.00103 0.00178 1.90424 A48 1.92202 0.00001 -0.00085 -0.00045 -0.00131 1.92071 A49 1.85362 0.00002 -0.00080 0.00115 0.00035 1.85398 D1 0.00374 -0.00007 -0.00431 0.00096 -0.00335 0.00039 D2 -2.96062 -0.00009 -0.00386 0.00153 -0.00234 -2.96296 D3 2.96686 -0.00002 -0.00319 -0.00035 -0.00353 2.96333 D4 0.00250 -0.00004 -0.00274 0.00022 -0.00251 -0.00002 D5 1.21445 0.00003 -0.00673 -0.00204 -0.00875 1.20569 D6 -0.56519 0.00012 -0.00174 -0.00034 -0.00208 -0.56727 D7 2.94516 0.00002 -0.00544 0.00220 -0.00323 2.94193 D8 -1.74592 -0.00007 -0.00828 -0.00058 -0.00885 -1.75477 D9 2.75763 0.00003 -0.00329 0.00113 -0.00217 2.75545 D10 -0.01520 -0.00007 -0.00699 0.00367 -0.00333 -0.01853 D11 -1.20367 -0.00021 -0.00288 -0.00018 -0.00307 -1.20674 D12 0.56336 -0.00001 0.00329 -0.00038 0.00291 0.56627 D13 -2.94074 -0.00013 0.00094 -0.00196 -0.00103 -2.94177 D14 1.75781 -0.00012 -0.00278 -0.00094 -0.00373 1.75408 D15 -2.75834 0.00008 0.00339 -0.00114 0.00225 -2.75609 D16 0.02074 -0.00004 0.00103 -0.00272 -0.00169 0.01905 D17 1.02233 0.00011 0.01752 0.00147 0.01902 1.04135 D18 2.97523 -0.00060 0.00732 0.00064 0.00795 2.98318 D19 -1.20833 -0.00012 0.01552 0.00017 0.01569 -1.19264 D20 -1.09206 0.00041 0.01874 0.00119 0.01996 -1.07210 D21 0.86084 -0.00031 0.00853 0.00036 0.00889 0.86973 D22 2.96046 0.00017 0.01674 -0.00011 0.01664 2.97710 D23 3.14002 0.00027 0.01680 0.00207 0.01890 -3.12427 D24 -1.19027 -0.00044 0.00659 0.00124 0.00783 -1.18244 D25 0.90936 0.00003 0.01480 0.00077 0.01557 0.92493 D26 -0.54499 0.00000 0.00370 -0.00054 0.00317 -0.54182 D27 -2.71316 -0.00014 0.00313 0.00062 0.00375 -2.70940 D28 1.55902 -0.00009 0.00437 -0.00011 0.00426 1.56328 D29 1.14931 0.00039 0.00765 0.00032 0.00799 1.15730 D30 -1.01886 0.00024 0.00708 0.00148 0.00857 -1.01029 D31 -3.02987 0.00029 0.00832 0.00075 0.00908 -3.02079 D32 2.94127 0.00013 0.00634 0.00074 0.00708 2.94836 D33 0.77311 -0.00002 0.00577 0.00190 0.00766 0.78077 D34 -1.23790 0.00003 0.00701 0.00117 0.00817 -1.22973 D35 -2.99216 -0.00029 0.00973 0.00089 0.01063 -2.98153 D36 -1.06183 0.00060 0.02044 0.00272 0.02313 -1.03870 D37 1.17278 0.00046 0.01912 0.00344 0.02257 1.19534 D38 -0.87559 -0.00073 0.00675 0.00044 0.00719 -0.86840 D39 1.05474 0.00016 0.01745 0.00227 0.01970 1.07444 D40 -2.99383 0.00002 0.01614 0.00299 0.01913 -2.97470 D41 1.17525 -0.00050 0.00925 -0.00097 0.00828 1.18353 D42 3.10558 0.00039 0.01995 0.00086 0.02078 3.12636 D43 -0.94300 0.00025 0.01864 0.00158 0.02021 -0.92278 D44 0.53557 -0.00011 0.00830 -0.00055 0.00775 0.54332 D45 -1.56642 -0.00008 0.00640 -0.00160 0.00481 -1.56161 D46 2.70634 -0.00009 0.00645 -0.00191 0.00455 2.71088 D47 -1.16398 -0.00025 0.00902 -0.00127 0.00775 -1.15623 D48 3.01721 -0.00022 0.00713 -0.00232 0.00481 3.02202 D49 1.00679 -0.00023 0.00718 -0.00263 0.00454 1.01133 D50 -2.95655 -0.00003 0.01118 -0.00242 0.00875 -2.94780 D51 1.22464 0.00001 0.00929 -0.00347 0.00581 1.23045 D52 -0.78578 -0.00001 0.00933 -0.00379 0.00554 -0.78024 D53 1.92347 0.00023 0.01158 0.00353 0.01512 1.93858 D54 -0.00547 -0.00012 -0.00464 0.00224 -0.00241 -0.00787 D55 -2.73172 -0.00031 -0.00324 -0.00042 -0.00365 -2.73538 D56 -1.23298 0.00039 0.01751 0.00079 0.01831 -1.21467 D57 3.12127 0.00004 0.00129 -0.00050 0.00078 3.12206 D58 0.39501 -0.00015 0.00269 -0.00316 -0.00046 0.39455 D59 0.01385 0.00000 0.00318 -0.00395 -0.00075 0.01310 D60 -3.11600 -0.00013 -0.00152 -0.00178 -0.00329 -3.11929 D61 0.02212 -0.00032 -0.02146 -0.00207 -0.02353 -0.00141 D62 -1.83196 -0.00008 -0.00920 -0.00133 -0.01052 -1.84248 D63 1.75999 -0.00018 -0.00913 -0.00508 -0.01418 1.74581 D64 1.84938 -0.00006 -0.00818 -0.00044 -0.00862 1.84076 D65 -0.00470 0.00019 0.00408 0.00030 0.00439 -0.00031 D66 -2.69593 0.00009 0.00416 -0.00345 0.00073 -2.69521 D67 -1.73712 -0.00003 -0.01238 0.00123 -0.01115 -1.74827 D68 2.69199 0.00021 -0.00012 0.00197 0.00186 2.69385 D69 0.00075 0.00011 -0.00004 -0.00177 -0.00180 -0.00105 D70 -1.94767 0.00070 0.01248 -0.00194 0.01053 -1.93715 D71 1.20908 0.00055 0.00626 0.00067 0.00691 1.21600 D72 0.01339 -0.00019 -0.00225 -0.00274 -0.00500 0.00840 D73 -3.11304 -0.00034 -0.00848 -0.00013 -0.00861 -3.12165 D74 2.73931 -0.00014 -0.00448 0.00143 -0.00304 2.73627 D75 -0.38713 -0.00030 -0.01071 0.00404 -0.00665 -0.39378 D76 -0.01671 0.00011 -0.00070 0.00412 0.00342 -0.01329 D77 3.11289 0.00024 0.00424 0.00204 0.00629 3.11918 D78 0.00714 -0.00003 -0.00875 0.00074 -0.00802 -0.00088 D79 2.08970 0.00001 -0.00620 0.00084 -0.00536 2.08434 D80 -2.16650 0.00000 -0.00720 0.00256 -0.00464 -2.17114 D81 2.17832 0.00004 -0.00803 -0.00086 -0.00889 2.16943 D82 -2.02231 0.00008 -0.00547 -0.00076 -0.00623 -2.02854 D83 0.00468 0.00006 -0.00648 0.00097 -0.00551 -0.00083 D84 -2.07692 -0.00006 -0.01048 0.00122 -0.00926 -2.08618 D85 0.00563 -0.00002 -0.00792 0.00133 -0.00660 -0.00096 D86 2.03263 -0.00004 -0.00893 0.00305 -0.00588 2.02674 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.050983 0.001800 NO RMS Displacement 0.011763 0.001200 NO Predicted change in Energy=-6.945918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760307 2.328883 0.648555 2 6 0 0.745026 2.300574 -0.758570 3 6 0 -0.108036 1.411224 -1.387026 4 6 0 -0.078038 1.465723 1.330886 5 1 0 1.540183 2.897843 1.174857 6 1 0 1.513052 2.847597 -1.324060 7 6 0 0.180721 -1.359431 1.163574 8 6 0 1.095198 -0.282441 0.692576 9 6 0 1.081115 -0.309753 -0.705734 10 6 0 0.157939 -1.404425 -1.114983 11 8 0 -0.375363 -2.008822 0.042134 12 8 0 -0.206156 -1.869762 -2.182454 13 8 0 -0.161718 -1.781872 2.255758 14 6 0 -1.414329 1.056164 -0.766806 15 6 0 -1.397738 1.087305 0.754353 16 1 0 -1.757105 0.048487 -1.127842 17 1 0 -2.172612 1.799670 -1.142702 18 1 0 -2.147283 1.846661 1.115793 19 1 0 -1.732940 0.095685 1.163724 20 1 0 -0.024344 1.217701 -2.468986 21 1 0 1.871045 0.034976 -1.376407 22 1 0 1.898654 0.087045 1.333445 23 1 0 0.029032 1.315888 2.417718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407492 0.000000 3 C 2.395769 1.383335 0.000000 4 C 1.383272 2.395879 2.718624 0.000000 5 H 1.099507 2.174199 3.389676 2.166553 0.000000 6 H 2.174143 1.099490 2.166808 3.389673 2.499569 7 C 3.768928 4.172375 3.776965 2.841909 4.469076 8 C 2.633078 2.983356 2.939561 2.200000 3.247278 9 C 2.983189 2.632405 2.200000 2.940030 3.746470 10 C 4.172590 3.768119 2.841237 3.778322 5.065914 11 O 4.524729 4.524079 3.716271 3.717761 5.387740 12 O 5.155316 4.508204 3.377455 4.846178 6.086978 13 O 4.509051 5.155068 4.844443 3.377761 5.095543 14 C 2.890001 2.492276 1.489008 2.520660 3.986349 15 C 2.491961 2.890051 2.520667 1.489027 3.476529 16 H 3.833164 3.386579 2.154914 3.297449 4.928829 17 H 3.477165 2.985142 2.114961 3.258435 4.512417 18 H 2.984113 3.476309 3.257643 2.114983 3.834824 19 H 3.386569 3.833675 3.298072 2.154913 4.308775 20 H 3.401391 2.165657 1.102312 3.808337 4.306763 21 H 3.255183 2.604339 2.410588 3.629793 3.848951 22 H 2.605906 3.256854 3.630594 2.409994 2.837999 23 H 2.165839 3.401626 3.808406 1.102324 2.516121 6 7 8 9 10 6 H 0.000000 7 C 5.065818 0.000000 8 C 3.746807 1.489299 0.000000 9 C 3.246191 2.325262 1.398648 0.000000 10 C 4.467632 2.279116 2.324774 1.489311 0.000000 11 O 5.386780 1.410166 2.359240 2.359548 1.410186 12 O 5.093721 3.406761 3.532550 2.504276 1.220081 13 O 6.087031 1.220077 2.504330 3.533016 3.406838 14 C 3.476971 3.479318 3.196777 2.845471 2.940706 15 C 3.986368 2.940325 2.845127 3.198177 3.481848 16 H 4.308995 3.314814 3.399862 2.891713 2.403853 17 H 3.836034 4.564757 4.287425 3.902224 3.962129 18 H 4.511409 3.962437 3.902034 4.288431 4.567272 19 H 4.929356 2.404051 2.891941 3.402669 3.319376 20 H 2.516148 4.458604 3.674136 2.581514 2.956703 21 H 2.835796 3.354559 2.232349 1.092076 2.252765 22 H 3.851191 2.252208 1.092142 2.232503 3.354009 23 H 4.306896 2.958583 2.582146 3.674989 4.460572 11 12 13 14 15 11 O 0.000000 12 O 2.235343 0.000000 13 O 2.235461 4.439305 0.000000 14 C 3.335862 3.467677 4.331210 0.000000 15 C 3.337440 4.334622 3.466142 1.521568 0.000000 16 H 2.740543 2.682784 4.164640 1.123946 2.179665 17 H 4.374763 4.291010 5.331104 1.126540 2.169495 18 H 4.376893 5.334624 4.290483 2.169398 1.126534 19 H 2.744072 4.170247 2.680765 2.179674 1.123946 20 H 4.103582 3.106056 5.598171 2.203536 3.506156 21 H 3.351972 2.931298 4.541551 3.494013 4.041346 22 H 3.351312 4.541021 2.930640 4.040558 3.493147 23 H 4.106170 5.600470 3.107851 3.505987 2.203340 16 17 18 19 20 16 H 0.000000 17 H 1.799864 0.000000 18 H 2.901649 2.259126 0.000000 19 H 2.292179 2.901116 1.799971 0.000000 20 H 2.483584 2.590902 4.213443 4.168309 0.000000 21 H 3.636680 4.418136 5.063618 4.409610 2.486980 22 H 4.407266 5.063556 4.417378 3.635568 4.408490 23 H 4.167443 4.214009 2.590960 2.483131 4.887982 21 22 23 21 H 0.000000 22 H 2.710492 0.000000 23 H 4.407849 2.486200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296158 0.701257 -0.666780 2 6 0 -2.294672 -0.706234 -0.665301 3 6 0 -1.382941 -1.359863 0.144101 4 6 0 -1.385652 1.358758 0.140756 5 1 0 -2.886777 1.245920 -1.417397 6 1 0 -2.884165 -1.253647 -1.414777 7 6 0 1.422455 1.140045 -0.237586 8 6 0 0.299291 0.698656 -1.110336 9 6 0 0.299904 -0.699991 -1.109934 10 6 0 1.423935 -1.139070 -0.237117 11 8 0 2.072486 0.001028 0.280745 12 8 0 1.883153 -2.218739 0.097594 13 8 0 1.880019 2.220565 0.096628 14 6 0 -0.961693 -0.759322 1.439881 15 6 0 -0.963840 0.762244 1.438234 16 1 0 0.052171 -1.142870 1.736905 17 1 0 -1.680118 -1.128332 2.225240 18 1 0 -1.684089 1.130788 2.222131 19 1 0 0.048686 1.149306 1.735263 20 1 0 -1.214204 -2.444453 0.042691 21 1 0 -0.090474 -1.356212 -1.890708 22 1 0 -0.090816 1.354280 -1.891841 23 1 0 -1.219255 2.443523 0.037244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167389 0.8823385 0.6766290 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6276877118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005955 -0.000327 -0.006440 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509867730693E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217250 0.000100089 -0.000207771 2 6 0.000065188 0.000098630 0.000247162 3 6 -0.005302027 0.007438027 -0.003126008 4 6 -0.005386930 0.007554310 0.002928685 5 1 0.000030966 0.000029765 0.000091829 6 1 0.000016304 0.000016132 -0.000115264 7 6 0.000052750 -0.000061158 -0.000355769 8 6 0.005189387 -0.007461872 -0.002718973 9 6 0.005100084 -0.007453937 0.003123551 10 6 0.000035215 -0.000060818 0.000236062 11 8 0.000119897 0.000118948 -0.000004518 12 8 -0.000086295 -0.000030825 -0.000089482 13 8 -0.000085398 -0.000028739 0.000073916 14 6 0.000040291 -0.000005004 -0.000110630 15 6 0.000034692 -0.000033638 0.000081256 16 1 -0.000063887 0.000005548 0.000007521 17 1 0.000006612 -0.000050142 0.000025570 18 1 0.000004260 -0.000056633 -0.000008059 19 1 -0.000072456 0.000013461 -0.000009340 20 1 0.000044290 -0.000009217 -0.000039048 21 1 -0.000025105 -0.000077781 -0.000048690 22 1 -0.000027270 -0.000034540 -0.000000119 23 1 0.000092182 -0.000010607 0.000018117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007554310 RMS 0.002314781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009375292 RMS 0.001060147 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 DE= -6.86D-05 DEPred=-6.95D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 9.86D-02 DXNew= 7.7703D-01 2.9589D-01 Trust test= 9.88D-01 RLast= 9.86D-02 DXMaxT set to 4.62D-01 ITU= 1 -1 1 0 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00559 0.00813 0.00867 0.01173 Eigenvalues --- 0.01187 0.01492 0.01536 0.01924 0.02103 Eigenvalues --- 0.02199 0.02340 0.02735 0.02741 0.03432 Eigenvalues --- 0.03782 0.03871 0.03997 0.04128 0.04837 Eigenvalues --- 0.05133 0.05180 0.05273 0.05501 0.06263 Eigenvalues --- 0.06697 0.07279 0.08038 0.09661 0.10262 Eigenvalues --- 0.10757 0.11621 0.11841 0.13649 0.13986 Eigenvalues --- 0.16571 0.16806 0.28229 0.30039 0.30332 Eigenvalues --- 0.31260 0.32965 0.34920 0.37769 0.38274 Eigenvalues --- 0.39200 0.39277 0.39943 0.40629 0.41495 Eigenvalues --- 0.41762 0.43025 0.43780 0.44744 0.45551 Eigenvalues --- 0.51203 0.51941 0.60816 0.69953 1.25070 Eigenvalues --- 1.399081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.37874311D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76539 0.05945 0.10036 0.04948 0.02532 Iteration 1 RMS(Cart)= 0.00092929 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65977 0.00040 -0.00027 -0.00007 -0.00034 2.65944 R2 2.61401 0.00046 0.00051 0.00009 0.00060 2.61460 R3 2.07777 0.00008 0.00007 0.00013 0.00020 2.07797 R4 2.61412 0.00040 0.00049 0.00002 0.00050 2.61463 R5 2.07773 0.00008 0.00009 0.00015 0.00024 2.07797 R6 4.15740 0.00938 0.00000 0.00000 0.00000 4.15740 R7 2.81382 0.00016 -0.00002 -0.00004 -0.00006 2.81376 R8 2.08307 0.00004 0.00003 0.00002 0.00005 2.08312 R9 4.15740 0.00936 0.00000 0.00000 0.00000 4.15740 R10 2.81385 0.00018 0.00006 -0.00036 -0.00030 2.81356 R11 2.08309 0.00003 0.00001 0.00001 0.00003 2.08312 R12 2.81437 0.00000 0.00021 -0.00012 0.00008 2.81445 R13 2.66483 -0.00020 -0.00005 -0.00024 -0.00029 2.66454 R14 2.30561 0.00010 0.00019 -0.00008 0.00011 2.30572 R15 2.64306 -0.00071 -0.00021 0.00009 -0.00012 2.64294 R16 2.06385 -0.00003 0.00000 -0.00019 -0.00019 2.06366 R17 2.81439 0.00002 0.00008 -0.00007 0.00001 2.81440 R18 2.06372 -0.00001 0.00007 -0.00007 0.00000 2.06372 R19 2.66487 -0.00023 -0.00011 -0.00020 -0.00031 2.66456 R20 2.30562 0.00012 0.00019 -0.00009 0.00010 2.30572 R21 2.87535 0.00041 0.00017 0.00023 0.00041 2.87576 R22 2.12395 0.00001 0.00010 -0.00007 0.00003 2.12398 R23 2.12885 -0.00005 -0.00002 -0.00007 -0.00010 2.12876 R24 2.12884 -0.00004 -0.00002 -0.00005 -0.00008 2.12876 R25 2.12395 0.00001 0.00007 -0.00006 0.00002 2.12397 A1 2.06464 0.00011 -0.00004 -0.00010 -0.00013 2.06451 A2 2.09054 0.00004 0.00046 0.00026 0.00072 2.09125 A3 2.11374 -0.00012 -0.00040 -0.00011 -0.00051 2.11324 A4 2.06441 0.00017 0.00011 0.00013 0.00025 2.06466 A5 2.09047 0.00003 0.00043 0.00036 0.00079 2.09126 A6 2.11410 -0.00018 -0.00052 -0.00054 -0.00107 2.11303 A7 1.59971 0.00015 -0.00004 0.00030 0.00026 1.59997 A8 2.10026 -0.00028 -0.00025 -0.00014 -0.00038 2.09988 A9 2.10827 0.00012 -0.00005 -0.00017 -0.00022 2.10805 A10 1.73014 0.00017 0.00004 -0.00022 -0.00019 1.72995 A11 1.69672 -0.00028 -0.00027 -0.00007 -0.00034 1.69637 A12 2.01926 0.00014 0.00038 0.00030 0.00068 2.01995 A13 1.60032 0.00014 -0.00011 -0.00047 -0.00058 1.59974 A14 2.09987 -0.00027 -0.00021 0.00040 0.00019 2.10006 A15 2.10865 0.00010 -0.00017 -0.00066 -0.00083 2.10782 A16 1.72983 0.00017 0.00047 -0.00012 0.00034 1.73017 A17 1.69739 -0.00030 -0.00069 -0.00053 -0.00123 1.69616 A18 2.01893 0.00016 0.00049 0.00065 0.00114 2.02008 A19 1.90038 0.00003 0.00019 0.00015 0.00035 1.90073 A20 2.35439 0.00003 0.00016 -0.00019 -0.00002 2.35437 A21 2.02836 -0.00006 -0.00036 0.00003 -0.00032 2.02804 A22 1.72685 0.00020 -0.00012 -0.00042 -0.00054 1.72631 A23 1.87572 -0.00043 -0.00020 0.00017 -0.00002 1.87570 A24 1.52402 0.00017 0.00092 -0.00046 0.00046 1.52448 A25 1.87117 0.00000 -0.00028 -0.00022 -0.00050 1.87067 A26 2.10691 -0.00003 0.00030 -0.00008 0.00023 2.10714 A27 2.21514 0.00005 -0.00033 0.00063 0.00030 2.21544 A28 1.87525 -0.00044 0.00033 -0.00017 0.00017 1.87541 A29 1.72625 0.00019 0.00006 -0.00002 0.00005 1.72630 A30 1.52464 0.00017 0.00045 0.00008 0.00052 1.52516 A31 1.87059 0.00009 0.00021 0.00012 0.00033 1.87091 A32 2.21496 0.00004 -0.00035 0.00082 0.00047 2.21543 A33 2.10788 -0.00010 -0.00028 -0.00094 -0.00121 2.10667 A34 1.90072 -0.00002 -0.00004 -0.00008 -0.00012 1.90060 A35 2.35426 0.00004 0.00024 -0.00004 0.00021 2.35446 A36 2.02816 -0.00002 -0.00021 0.00012 -0.00008 2.02808 A37 1.88183 -0.00009 -0.00011 0.00006 -0.00005 1.88178 A38 1.98447 0.00018 0.00007 0.00002 0.00010 1.98457 A39 1.92574 -0.00003 0.00011 0.00059 0.00069 1.92644 A40 1.86936 -0.00004 0.00039 -0.00007 0.00032 1.86968 A41 1.92070 0.00005 -0.00008 -0.00007 -0.00016 1.92055 A42 1.90436 -0.00019 -0.00008 -0.00038 -0.00046 1.90390 A43 1.85381 0.00001 -0.00043 -0.00011 -0.00054 1.85327 A44 1.98444 0.00017 0.00000 -0.00003 -0.00002 1.98442 A45 1.86937 -0.00004 0.00024 -0.00001 0.00023 1.86960 A46 1.92572 -0.00002 0.00016 0.00059 0.00075 1.92647 A47 1.90424 -0.00018 -0.00010 -0.00020 -0.00030 1.90394 A48 1.92071 0.00004 -0.00002 -0.00013 -0.00015 1.92056 A49 1.85398 0.00000 -0.00031 -0.00024 -0.00055 1.85343 D1 0.00039 -0.00001 -0.00011 -0.00056 -0.00067 -0.00028 D2 -2.96296 -0.00017 -0.00021 -0.00020 -0.00041 -2.96337 D3 2.96333 0.00016 0.00002 -0.00024 -0.00021 2.96312 D4 -0.00002 0.00000 -0.00007 0.00012 0.00005 0.00003 D5 1.20569 0.00040 0.00018 0.00047 0.00065 1.20635 D6 -0.56727 0.00016 -0.00026 0.00083 0.00057 -0.56669 D7 2.94193 0.00015 -0.00072 -0.00053 -0.00124 2.94069 D8 -1.75477 0.00021 -0.00005 0.00011 0.00006 -1.75471 D9 2.75545 -0.00003 -0.00049 0.00047 -0.00002 2.75543 D10 -0.01853 -0.00004 -0.00095 -0.00089 -0.00184 -0.02037 D11 -1.20674 -0.00038 0.00031 0.00037 0.00067 -1.20608 D12 0.56627 -0.00013 0.00028 0.00027 0.00055 0.56682 D13 -2.94177 -0.00015 0.00065 0.00029 0.00094 -2.94084 D14 1.75408 -0.00020 0.00051 0.00010 0.00061 1.75469 D15 -2.75609 0.00004 0.00048 0.00000 0.00049 -2.75560 D16 0.01905 0.00003 0.00086 0.00002 0.00087 0.01993 D17 1.04135 -0.00013 -0.00048 -0.00107 -0.00154 1.03981 D18 2.98318 -0.00009 -0.00012 -0.00100 -0.00111 2.98207 D19 -1.19264 -0.00015 -0.00033 -0.00193 -0.00226 -1.19490 D20 -1.07210 0.00010 -0.00023 -0.00096 -0.00118 -1.07328 D21 0.86973 0.00014 0.00013 -0.00089 -0.00075 0.86898 D22 2.97710 0.00008 -0.00007 -0.00182 -0.00190 2.97520 D23 -3.12427 -0.00002 -0.00057 -0.00120 -0.00176 -3.12603 D24 -1.18244 0.00002 -0.00020 -0.00113 -0.00133 -1.18377 D25 0.92493 -0.00004 -0.00041 -0.00207 -0.00248 0.92245 D26 -0.54182 0.00013 -0.00007 -0.00040 -0.00047 -0.54229 D27 -2.70940 -0.00004 -0.00010 -0.00078 -0.00088 -2.71029 D28 1.56328 -0.00002 0.00014 -0.00091 -0.00077 1.56251 D29 1.15730 0.00034 -0.00015 -0.00022 -0.00037 1.15693 D30 -1.01029 0.00017 -0.00018 -0.00060 -0.00078 -1.01107 D31 -3.02079 0.00019 0.00006 -0.00073 -0.00067 -3.02146 D32 2.94836 0.00015 -0.00034 -0.00033 -0.00067 2.94769 D33 0.78077 -0.00003 -0.00037 -0.00071 -0.00108 0.77969 D34 -1.22973 0.00000 -0.00013 -0.00084 -0.00097 -1.23071 D35 -2.98153 0.00013 0.00000 -0.00073 -0.00073 -2.98227 D36 -1.03870 0.00009 -0.00039 -0.00110 -0.00150 -1.04020 D37 1.19534 0.00013 -0.00045 -0.00057 -0.00101 1.19433 D38 -0.86840 -0.00009 -0.00018 -0.00044 -0.00062 -0.86901 D39 1.07444 -0.00013 -0.00057 -0.00080 -0.00138 1.07306 D40 -2.97470 -0.00010 -0.00063 -0.00027 -0.00090 -2.97560 D41 1.18353 0.00004 0.00027 0.00007 0.00034 1.18387 D42 3.12636 0.00000 -0.00012 -0.00029 -0.00042 3.12594 D43 -0.92278 0.00004 -0.00018 0.00024 0.00006 -0.92272 D44 0.54332 -0.00014 0.00043 -0.00095 -0.00052 0.54281 D45 -1.56161 0.00001 0.00039 -0.00067 -0.00029 -1.56189 D46 2.71088 0.00004 0.00054 -0.00068 -0.00014 2.71074 D47 -1.15623 -0.00034 0.00033 -0.00042 -0.00009 -1.15632 D48 3.02202 -0.00020 0.00029 -0.00014 0.00014 3.02216 D49 1.01133 -0.00017 0.00044 -0.00015 0.00028 1.01161 D50 -2.94780 -0.00014 0.00075 0.00008 0.00083 -2.94698 D51 1.23045 0.00001 0.00070 0.00036 0.00106 1.23151 D52 -0.78024 0.00004 0.00085 0.00035 0.00120 -0.77904 D53 1.93858 -0.00033 -0.00065 0.00049 -0.00016 1.93843 D54 -0.00787 0.00005 -0.00031 0.00054 0.00022 -0.00765 D55 -2.73538 -0.00001 0.00043 -0.00032 0.00010 -2.73527 D56 -1.21467 -0.00025 0.00084 0.00032 0.00116 -1.21351 D57 3.12206 0.00013 0.00117 0.00037 0.00154 3.12359 D58 0.39455 0.00007 0.00191 -0.00049 0.00142 0.39597 D59 0.01310 -0.00010 0.00070 -0.00157 -0.00087 0.01223 D60 -3.11929 -0.00016 -0.00047 -0.00144 -0.00191 -3.12120 D61 -0.00141 0.00002 0.00044 0.00112 0.00156 0.00015 D62 -1.84248 -0.00005 0.00014 0.00116 0.00130 -1.84118 D63 1.74581 -0.00009 0.00114 0.00145 0.00260 1.74841 D64 1.84076 0.00007 0.00013 0.00062 0.00074 1.84150 D65 -0.00031 0.00001 -0.00018 0.00066 0.00048 0.00017 D66 -2.69521 -0.00004 0.00083 0.00095 0.00178 -2.69342 D67 -1.74827 0.00012 -0.00048 0.00131 0.00083 -1.74744 D68 2.69385 0.00005 -0.00078 0.00135 0.00057 2.69441 D69 -0.00105 0.00000 0.00023 0.00164 0.00187 0.00082 D70 -1.93715 0.00031 0.00017 -0.00149 -0.00133 -1.93848 D71 1.21600 0.00024 -0.00127 -0.00121 -0.00248 1.21352 D72 0.00840 -0.00007 0.00062 -0.00165 -0.00104 0.00736 D73 -3.12165 -0.00014 -0.00081 -0.00136 -0.00218 -3.12383 D74 2.73627 0.00002 -0.00035 -0.00141 -0.00176 2.73451 D75 -0.39378 -0.00006 -0.00179 -0.00112 -0.00290 -0.39668 D76 -0.01329 0.00010 -0.00081 0.00198 0.00117 -0.01212 D77 3.11918 0.00016 0.00032 0.00175 0.00208 3.12126 D78 -0.00088 0.00000 -0.00023 0.00076 0.00053 -0.00035 D79 2.08434 -0.00006 0.00000 0.00059 0.00060 2.08494 D80 -2.17114 -0.00014 -0.00044 0.00011 -0.00033 -2.17147 D81 2.16943 0.00014 -0.00010 0.00150 0.00140 2.17083 D82 -2.02854 0.00007 0.00013 0.00133 0.00146 -2.02707 D83 -0.00083 0.00000 -0.00031 0.00085 0.00054 -0.00029 D84 -2.08618 0.00007 -0.00071 0.00110 0.00039 -2.08579 D85 -0.00096 0.00000 -0.00048 0.00093 0.00045 -0.00051 D86 2.02674 -0.00007 -0.00092 0.00045 -0.00047 2.02627 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-1.225814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760232 2.328790 0.648917 2 6 0 0.745061 2.300954 -0.758039 3 6 0 -0.107608 1.411366 -1.387281 4 6 0 -0.078602 1.465323 1.330898 5 1 0 1.539697 2.897606 1.176208 6 1 0 1.512750 2.848111 -1.324103 7 6 0 0.181850 -1.359112 1.163962 8 6 0 1.095982 -0.281934 0.692585 9 6 0 1.080984 -0.309859 -0.705641 10 6 0 0.157316 -1.404352 -1.114280 11 8 0 -0.374449 -2.009097 0.043163 12 8 0 -0.208967 -1.868750 -2.181470 13 8 0 -0.161151 -1.780701 2.256364 14 6 0 -1.414053 1.056276 -0.767471 15 6 0 -1.397884 1.086732 0.753922 16 1 0 -1.757789 0.049047 -1.128896 17 1 0 -2.172291 1.800071 -1.142734 18 1 0 -2.147902 1.845649 1.115176 19 1 0 -1.733721 0.095030 1.162599 20 1 0 -0.022811 1.217933 -2.469198 21 1 0 1.870757 0.033176 -1.377364 22 1 0 1.899505 0.087948 1.332971 23 1 0 0.029705 1.314710 2.417514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407313 0.000000 3 C 2.396021 1.383602 0.000000 4 C 1.383588 2.395904 2.718869 0.000000 5 H 1.099615 2.174569 3.390280 2.166623 0.000000 6 H 2.174577 1.099617 2.166515 3.390211 2.500946 7 C 3.768344 4.172214 3.777324 2.841326 4.468058 8 C 2.632588 2.983080 2.939684 2.200000 3.246575 9 C 2.983317 2.632856 2.200000 2.939966 3.746946 10 C 4.172376 3.768506 2.841299 3.777510 5.065980 11 O 4.524567 4.524573 3.717115 3.717174 5.387344 12 O 5.154589 4.508077 3.376414 4.844560 6.086869 13 O 4.507854 5.154391 4.844410 3.376385 5.093739 14 C 2.890150 2.492204 1.488977 2.520694 3.986606 15 C 2.492228 2.890082 2.520903 1.488871 3.476633 16 H 3.833834 3.387163 2.155406 3.297891 4.929625 17 H 3.476960 2.984931 2.115139 3.257981 4.512309 18 H 2.984639 3.476416 3.257866 2.114991 3.835196 19 H 3.387234 3.833967 3.298314 2.155329 4.309278 20 H 3.401441 2.165786 1.102339 3.808548 4.307171 21 H 3.257134 2.606448 2.411106 3.631216 3.851661 22 H 2.605234 3.256141 3.630387 2.410410 2.836937 23 H 2.165633 3.401257 3.808499 1.102339 2.515249 6 7 8 9 10 6 H 0.000000 7 C 5.065816 0.000000 8 C 3.746720 1.489344 0.000000 9 C 3.246797 2.324821 1.398586 0.000000 10 C 4.468184 2.278823 2.325011 1.489316 0.000000 11 O 5.387338 1.410014 2.359451 2.359323 1.410023 12 O 5.093935 3.406521 3.532856 2.504434 1.220133 13 O 6.086673 1.220135 2.504414 3.532669 3.406509 14 C 3.476591 3.480149 3.197319 2.845234 2.940096 15 C 3.986532 2.940382 2.845414 3.197746 3.480564 16 H 4.309210 3.316973 3.401669 2.892506 2.404207 17 H 3.835467 4.565442 4.287744 3.902134 3.961843 18 H 4.511694 3.962401 3.902305 4.288041 4.565853 19 H 4.929778 2.404983 2.893136 3.402473 3.317883 20 H 2.515287 4.459024 3.673986 2.581210 2.957131 21 H 2.838110 3.353984 2.232546 1.092074 2.252016 22 H 3.850730 2.252307 1.092042 2.232524 3.354283 23 H 4.307022 2.957002 2.581007 3.674032 4.459052 11 12 13 14 15 11 O 0.000000 12 O 2.235189 0.000000 13 O 2.235156 4.438965 0.000000 14 C 3.336827 3.465170 4.331488 0.000000 15 C 3.337178 4.331850 3.465402 1.521784 0.000000 16 H 2.742865 2.680430 4.166200 1.123963 2.179753 17 H 4.375882 4.288806 5.331086 1.126489 2.169300 18 H 4.376461 5.331426 4.289512 2.169333 1.126493 19 H 2.743740 4.167026 2.680983 2.179760 1.123955 20 H 4.104793 3.105649 5.598382 2.203987 3.506643 21 H 3.351078 2.930727 4.541231 3.494091 4.041828 22 H 3.351428 4.541543 2.931007 4.040938 3.493657 23 H 4.104702 5.598396 3.105473 3.506474 2.203979 16 17 18 19 20 16 H 0.000000 17 H 1.799469 0.000000 18 H 2.901004 2.258501 0.000000 19 H 2.292082 2.900701 1.799572 0.000000 20 H 2.484523 2.592037 4.213998 4.168702 0.000000 21 H 3.637077 4.418507 5.064330 4.409932 2.486232 22 H 4.408866 5.063595 4.417970 3.637225 4.407794 23 H 4.168220 4.214229 2.592288 2.484371 4.887953 21 22 23 21 H 0.000000 22 H 2.711041 0.000000 23 H 4.408276 2.485424 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295562 0.703396 -0.665793 2 6 0 -2.295402 -0.703917 -0.665722 3 6 0 -1.383757 -1.359644 0.142537 4 6 0 -1.384231 1.359225 0.142711 5 1 0 -2.885768 1.250102 -1.415408 6 1 0 -2.885458 -1.250844 -1.415295 7 6 0 1.422912 1.139573 -0.237865 8 6 0 0.299184 0.699305 -1.110531 9 6 0 0.299600 -0.699281 -1.110551 10 6 0 1.423334 -1.139250 -0.237789 11 8 0 2.072936 0.000304 0.279510 12 8 0 1.881101 -2.219235 0.098078 13 8 0 1.880351 2.219730 0.097900 14 6 0 -0.961946 -0.760985 1.438969 15 6 0 -0.962464 0.760799 1.439143 16 1 0 0.051310 -1.145816 1.736474 17 1 0 -1.680768 -1.129656 2.224051 18 1 0 -1.681932 1.128845 2.223933 19 1 0 0.050431 1.146266 1.737026 20 1 0 -1.215826 -2.444184 0.038988 21 1 0 -0.089601 -1.355618 -1.891812 22 1 0 -0.091036 1.355422 -1.891424 23 1 0 -1.216468 2.443768 0.038922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167444 0.8825034 0.6767625 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6375754578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000368 -0.000056 0.000251 Ang= -0.05 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) = -0.509877377682E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004942 0.000019390 -0.000045827 2 6 0.000052045 -0.000009393 -0.000015677 3 6 -0.005163501 0.007449727 -0.002909761 4 6 -0.005021576 0.007572367 0.002808556 5 1 -0.000009568 -0.000005375 0.000004706 6 1 -0.000006227 0.000006630 0.000001290 7 6 -0.000030934 -0.000017076 -0.000055223 8 6 0.005037469 -0.007559619 -0.002708284 9 6 0.005155662 -0.007383367 0.002830976 10 6 -0.000026222 -0.000039806 0.000106415 11 8 0.000044726 0.000038950 -0.000002885 12 8 -0.000005151 -0.000012857 -0.000034863 13 8 -0.000006175 -0.000014150 0.000041199 14 6 -0.000018368 -0.000020998 -0.000007942 15 6 -0.000026139 -0.000020958 -0.000041022 16 1 0.000013826 0.000002366 -0.000004186 17 1 0.000013745 0.000004780 -0.000014945 18 1 0.000003001 -0.000005835 0.000012925 19 1 0.000012451 -0.000000469 0.000004964 20 1 -0.000009794 0.000002531 -0.000001399 21 1 -0.000006829 0.000021486 -0.000010341 22 1 0.000021192 -0.000029882 0.000025832 23 1 -0.000028572 0.000001558 0.000015493 ------------------------------------------------------------------- Cartesian Forces: Max 0.007572367 RMS 0.002284411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009297268 RMS 0.001050184 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 DE= -9.65D-07 DEPred=-1.23D-06 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 7.7703D-01 3.4385D-02 Trust test= 7.87D-01 RLast= 1.15D-02 DXMaxT set to 4.62D-01 ITU= 1 1 -1 1 0 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00571 0.00788 0.00867 0.01168 Eigenvalues --- 0.01259 0.01498 0.01601 0.01922 0.02123 Eigenvalues --- 0.02236 0.02352 0.02740 0.02816 0.03453 Eigenvalues --- 0.03800 0.03863 0.03991 0.04150 0.04898 Eigenvalues --- 0.05155 0.05166 0.05237 0.05514 0.06264 Eigenvalues --- 0.06874 0.07304 0.08048 0.09712 0.10304 Eigenvalues --- 0.10778 0.11624 0.12074 0.13692 0.13757 Eigenvalues --- 0.16608 0.17144 0.28084 0.30108 0.30389 Eigenvalues --- 0.31263 0.32949 0.34960 0.37682 0.38311 Eigenvalues --- 0.39058 0.39270 0.39990 0.40659 0.41497 Eigenvalues --- 0.42082 0.43045 0.43789 0.44704 0.45335 Eigenvalues --- 0.51051 0.51693 0.58917 0.70352 1.25309 Eigenvalues --- 1.399141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.65440083D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84608 0.14690 0.00347 -0.00279 0.00634 Iteration 1 RMS(Cart)= 0.00032831 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65944 0.00040 0.00000 -0.00007 -0.00006 2.65937 R2 2.61460 0.00022 -0.00004 0.00018 0.00013 2.61473 R3 2.07797 -0.00001 -0.00002 0.00003 0.00001 2.07798 R4 2.61463 0.00020 -0.00003 0.00012 0.00009 2.61472 R5 2.07797 0.00000 -0.00003 0.00004 0.00001 2.07798 R6 4.15740 0.00928 0.00000 0.00000 0.00000 4.15740 R7 2.81376 0.00011 0.00002 -0.00013 -0.00010 2.81365 R8 2.08312 0.00000 -0.00001 0.00004 0.00003 2.08315 R9 4.15740 0.00930 0.00000 0.00000 0.00000 4.15740 R10 2.81356 0.00016 0.00009 0.00013 0.00023 2.81378 R11 2.08312 0.00001 -0.00001 0.00003 0.00002 2.08314 R12 2.81445 0.00002 -0.00001 0.00003 0.00003 2.81448 R13 2.66454 -0.00007 0.00004 -0.00014 -0.00009 2.66445 R14 2.30572 0.00004 -0.00002 0.00007 0.00005 2.30577 R15 2.64294 -0.00060 0.00000 0.00016 0.00016 2.64310 R16 2.06366 0.00002 0.00003 0.00006 0.00008 2.06374 R17 2.81440 0.00003 -0.00002 0.00013 0.00011 2.81451 R18 2.06372 0.00001 0.00000 -0.00002 -0.00002 2.06370 R19 2.66456 -0.00006 0.00004 -0.00016 -0.00013 2.66443 R20 2.30572 0.00004 -0.00001 0.00007 0.00006 2.30577 R21 2.87576 0.00032 -0.00007 0.00005 -0.00002 2.87573 R22 2.12398 -0.00001 0.00000 0.00000 -0.00001 2.12398 R23 2.12876 0.00000 0.00001 -0.00001 0.00001 2.12876 R24 2.12876 0.00000 0.00001 -0.00002 -0.00001 2.12876 R25 2.12397 0.00000 0.00000 0.00001 0.00001 2.12397 A1 2.06451 0.00016 0.00004 0.00005 0.00008 2.06460 A2 2.09125 -0.00004 -0.00009 0.00023 0.00014 2.09139 A3 2.11324 -0.00010 0.00005 -0.00027 -0.00022 2.11301 A4 2.06466 0.00015 -0.00002 -0.00005 -0.00007 2.06459 A5 2.09126 -0.00004 -0.00011 0.00024 0.00013 2.09139 A6 2.11303 -0.00007 0.00014 -0.00012 0.00001 2.11304 A7 1.59997 0.00016 0.00003 -0.00027 -0.00024 1.59973 A8 2.09988 -0.00027 0.00000 0.00022 0.00022 2.10009 A9 2.10805 0.00013 0.00003 -0.00011 -0.00008 2.10797 A10 1.72995 0.00018 -0.00003 0.00005 0.00002 1.72998 A11 1.69637 -0.00029 0.00004 0.00013 0.00017 1.69654 A12 2.01995 0.00012 -0.00004 -0.00008 -0.00012 2.01983 A13 1.59974 0.00017 0.00017 0.00005 0.00022 1.59997 A14 2.10006 -0.00030 -0.00011 -0.00003 -0.00014 2.09992 A15 2.10782 0.00015 0.00014 0.00011 0.00024 2.10806 A16 1.73017 0.00017 -0.00004 -0.00015 -0.00019 1.72998 A17 1.69616 -0.00029 0.00014 0.00022 0.00036 1.69651 A18 2.02008 0.00013 -0.00012 -0.00012 -0.00024 2.01984 A19 1.90073 -0.00004 -0.00004 -0.00002 -0.00006 1.90067 A20 2.35437 0.00001 0.00004 -0.00002 0.00002 2.35439 A21 2.02804 0.00003 0.00000 0.00004 0.00004 2.02809 A22 1.72631 0.00020 0.00004 0.00023 0.00027 1.72658 A23 1.87570 -0.00048 -0.00006 -0.00018 -0.00025 1.87545 A24 1.52448 0.00020 0.00001 0.00057 0.00058 1.52506 A25 1.87067 0.00009 0.00004 0.00008 0.00013 1.87079 A26 2.10714 -0.00007 -0.00001 -0.00044 -0.00044 2.10669 A27 2.21544 0.00002 -0.00003 0.00004 0.00001 2.21545 A28 1.87541 -0.00044 0.00007 0.00016 0.00023 1.87564 A29 1.72630 0.00020 0.00001 0.00012 0.00012 1.72642 A30 1.52516 0.00017 -0.00021 -0.00014 -0.00035 1.52481 A31 1.87091 0.00005 -0.00001 -0.00023 -0.00024 1.87067 A32 2.21543 0.00003 -0.00003 0.00006 0.00003 2.21546 A33 2.10667 -0.00004 0.00012 0.00013 0.00025 2.10691 A34 1.90060 -0.00002 0.00000 0.00013 0.00014 1.90074 A35 2.35446 0.00000 0.00001 -0.00015 -0.00014 2.35432 A36 2.02808 0.00002 -0.00001 0.00002 0.00001 2.02809 A37 1.88178 -0.00008 0.00000 0.00004 0.00004 1.88182 A38 1.98457 0.00017 -0.00001 -0.00008 -0.00009 1.98448 A39 1.92644 -0.00007 -0.00012 0.00009 -0.00003 1.92640 A40 1.86968 -0.00006 -0.00001 -0.00008 -0.00010 1.86958 A41 1.92055 0.00008 0.00002 0.00002 0.00003 1.92058 A42 1.90390 -0.00017 0.00007 0.00009 0.00016 1.90406 A43 1.85327 0.00003 0.00007 -0.00003 0.00003 1.85330 A44 1.98442 0.00017 0.00002 0.00009 0.00011 1.98453 A45 1.86960 -0.00005 -0.00002 -0.00010 -0.00012 1.86948 A46 1.92647 -0.00007 -0.00013 0.00004 -0.00009 1.92638 A47 1.90394 -0.00018 0.00004 0.00009 0.00013 1.90407 A48 1.92056 0.00008 0.00002 -0.00001 0.00001 1.92057 A49 1.85343 0.00003 0.00007 -0.00011 -0.00004 1.85338 D1 -0.00028 0.00001 0.00014 0.00020 0.00034 0.00006 D2 -2.96337 -0.00017 0.00007 -0.00018 -0.00011 -2.96348 D3 2.96312 0.00018 0.00007 0.00023 0.00030 2.96342 D4 0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D5 1.20635 0.00040 -0.00014 -0.00002 -0.00016 1.20618 D6 -0.56669 0.00014 -0.00017 0.00012 -0.00005 -0.56675 D7 2.94069 0.00018 0.00014 0.00028 0.00042 2.94111 D8 -1.75471 0.00021 -0.00005 -0.00011 -0.00017 -1.75488 D9 2.75543 -0.00004 -0.00009 0.00003 -0.00006 2.75538 D10 -0.02037 0.00000 0.00023 0.00019 0.00042 -0.01995 D11 -1.20608 -0.00040 -0.00001 -0.00018 -0.00019 -1.20627 D12 0.56682 -0.00014 -0.00002 -0.00025 -0.00028 0.56654 D13 -2.94084 -0.00018 -0.00008 -0.00016 -0.00023 -2.94107 D14 1.75469 -0.00021 0.00003 0.00024 0.00027 1.75496 D15 -2.75560 0.00005 0.00002 0.00017 0.00019 -2.75541 D16 0.01993 0.00001 -0.00004 0.00027 0.00023 0.02016 D17 1.03981 -0.00012 0.00008 0.00047 0.00055 1.04036 D18 2.98207 -0.00011 0.00009 0.00031 0.00040 2.98247 D19 -1.19490 -0.00012 0.00018 0.00042 0.00060 -1.19430 D20 -1.07328 0.00011 0.00008 0.00029 0.00037 -1.07290 D21 0.86898 0.00011 0.00009 0.00013 0.00023 0.86920 D22 2.97520 0.00010 0.00018 0.00025 0.00043 2.97563 D23 -3.12603 0.00001 0.00013 0.00032 0.00045 -3.12558 D24 -1.18377 0.00001 0.00013 0.00017 0.00030 -1.18347 D25 0.92245 0.00000 0.00022 0.00028 0.00050 0.92295 D26 -0.54229 0.00013 -0.00002 0.00012 0.00011 -0.54218 D27 -2.71029 -0.00005 0.00006 0.00009 0.00016 -2.71013 D28 1.56251 -0.00002 0.00005 0.00013 0.00018 1.56269 D29 1.15693 0.00037 0.00000 -0.00011 -0.00011 1.15682 D30 -1.01107 0.00018 0.00008 -0.00014 -0.00006 -1.01113 D31 -3.02146 0.00022 0.00008 -0.00011 -0.00003 -3.02149 D32 2.94769 0.00016 0.00002 0.00004 0.00006 2.94775 D33 0.77969 -0.00002 0.00010 0.00001 0.00011 0.77980 D34 -1.23071 0.00001 0.00009 0.00005 0.00014 -1.23057 D35 -2.98227 0.00011 0.00014 0.00025 0.00038 -2.98188 D36 -1.04020 0.00014 0.00018 0.00037 0.00055 -1.03964 D37 1.19433 0.00015 0.00014 0.00059 0.00073 1.19506 D38 -0.86901 -0.00014 0.00005 0.00021 0.00026 -0.86875 D39 1.07306 -0.00011 0.00010 0.00034 0.00043 1.07349 D40 -2.97560 -0.00011 0.00006 0.00055 0.00061 -2.97499 D41 1.18387 -0.00004 -0.00004 0.00010 0.00006 1.18393 D42 3.12594 0.00000 0.00000 0.00023 0.00023 3.12617 D43 -0.92272 0.00000 -0.00004 0.00045 0.00041 -0.92231 D44 0.54281 -0.00014 0.00012 -0.00023 -0.00010 0.54270 D45 -1.56189 0.00001 0.00007 -0.00032 -0.00025 -1.56214 D46 2.71074 0.00005 0.00007 -0.00015 -0.00008 2.71066 D47 -1.15632 -0.00037 -0.00002 -0.00019 -0.00022 -1.15654 D48 3.02216 -0.00022 -0.00007 -0.00029 -0.00036 3.02180 D49 1.01161 -0.00019 -0.00008 -0.00012 -0.00020 1.01141 D50 -2.94698 -0.00017 -0.00012 -0.00034 -0.00046 -2.94744 D51 1.23151 -0.00002 -0.00017 -0.00043 -0.00060 1.23091 D52 -0.77904 0.00002 -0.00018 -0.00026 -0.00044 -0.77948 D53 1.93843 -0.00034 -0.00008 0.00043 0.00035 1.93878 D54 -0.00765 0.00007 -0.00004 0.00051 0.00047 -0.00718 D55 -2.73527 -0.00001 -0.00005 0.00116 0.00111 -2.73416 D56 -1.21351 -0.00029 -0.00022 0.00050 0.00027 -1.21324 D57 3.12359 0.00012 -0.00018 0.00058 0.00040 3.12399 D58 0.39597 0.00004 -0.00019 0.00122 0.00103 0.39700 D59 0.01223 -0.00011 0.00019 -0.00051 -0.00032 0.01190 D60 -3.12120 -0.00015 0.00030 -0.00056 -0.00026 -3.12146 D61 0.00015 -0.00001 -0.00012 -0.00042 -0.00054 -0.00040 D62 -1.84118 -0.00007 -0.00015 -0.00052 -0.00067 -1.84186 D63 1.74841 -0.00013 -0.00036 -0.00045 -0.00081 1.74760 D64 1.84150 0.00006 -0.00009 -0.00021 -0.00029 1.84121 D65 0.00017 -0.00001 -0.00011 -0.00031 -0.00042 -0.00025 D66 -2.69342 -0.00007 -0.00032 -0.00024 -0.00056 -2.69398 D67 -1.74744 0.00011 -0.00007 -0.00105 -0.00112 -1.74856 D68 2.69441 0.00005 -0.00010 -0.00115 -0.00125 2.69317 D69 0.00082 -0.00001 -0.00031 -0.00108 -0.00139 -0.00056 D70 -1.93848 0.00033 0.00016 -0.00015 0.00001 -1.93846 D71 1.21352 0.00028 0.00028 -0.00027 0.00001 1.21353 D72 0.00736 -0.00006 0.00023 0.00000 0.00024 0.00760 D73 -3.12383 -0.00011 0.00035 -0.00012 0.00023 -3.12360 D74 2.73451 0.00002 0.00038 -0.00007 0.00031 2.73482 D75 -0.39668 -0.00004 0.00050 -0.00020 0.00030 -0.39638 D76 -0.01212 0.00010 -0.00026 0.00032 0.00006 -0.01206 D77 3.12126 0.00015 -0.00035 0.00042 0.00007 3.12132 D78 -0.00035 0.00000 -0.00005 0.00006 0.00001 -0.00033 D79 2.08494 -0.00008 -0.00003 0.00005 0.00002 2.08495 D80 -2.17147 -0.00010 0.00009 -0.00004 0.00004 -2.17142 D81 2.17083 0.00010 -0.00020 0.00013 -0.00007 2.17076 D82 -2.02707 0.00002 -0.00018 0.00012 -0.00006 -2.02714 D83 -0.00029 0.00000 -0.00006 0.00003 -0.00004 -0.00033 D84 -2.08579 0.00008 -0.00007 0.00015 0.00008 -2.08571 D85 -0.00051 0.00001 -0.00006 0.00015 0.00009 -0.00042 D86 2.02627 -0.00002 0.00006 0.00005 0.00011 2.02639 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.452443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760376 2.328933 0.648662 2 6 0 0.745150 2.300918 -0.758257 3 6 0 -0.107820 1.411403 -1.387292 4 6 0 -0.078358 1.465475 1.330919 5 1 0 1.539775 2.897817 1.175987 6 1 0 1.512651 2.848118 -1.324544 7 6 0 0.181553 -1.359320 1.163914 8 6 0 1.095807 -0.282124 0.692770 9 6 0 1.080968 -0.309646 -0.705550 10 6 0 0.157606 -1.404443 -1.114278 11 8 0 -0.374221 -2.009376 0.042957 12 8 0 -0.208334 -1.868872 -2.181606 13 8 0 -0.161804 -1.780887 2.256242 14 6 0 -1.414164 1.056296 -0.767412 15 6 0 -1.397761 1.086801 0.753966 16 1 0 -1.757845 0.049034 -1.128787 17 1 0 -2.172389 1.800070 -1.142751 18 1 0 -2.147719 1.845664 1.115445 19 1 0 -1.733465 0.095088 1.162734 20 1 0 -0.023236 1.217972 -2.469242 21 1 0 1.870623 0.033945 -1.377109 22 1 0 1.899608 0.086855 1.333402 23 1 0 0.029612 1.315198 2.417629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407280 0.000000 3 C 2.395983 1.383648 0.000000 4 C 1.383658 2.395994 2.718909 0.000000 5 H 1.099620 2.174630 3.390339 2.166556 0.000000 6 H 2.174629 1.099622 2.166568 3.390354 2.501172 7 C 3.768784 4.172497 3.777472 2.841639 4.468571 8 C 2.632885 2.983379 2.939968 2.200000 3.246942 9 C 2.983081 2.632603 2.200000 2.939778 3.746800 10 C 4.172456 3.768509 2.841474 3.777710 5.066078 11 O 4.524944 4.524774 3.717299 3.717657 5.387735 12 O 5.154647 4.508016 3.376572 4.844853 6.086924 13 O 4.508364 5.154697 4.844478 3.376692 5.094369 14 C 2.890241 2.492349 1.488921 2.520873 3.986698 15 C 2.492295 2.890150 2.520774 1.488990 3.476636 16 H 3.833889 3.387220 2.155332 3.298050 4.929691 17 H 3.477063 2.985083 2.115020 3.258216 4.512401 18 H 2.984703 3.476594 3.257831 2.115000 3.835140 19 H 3.387266 3.833982 3.298187 2.155371 4.309242 20 H 3.401412 2.165793 1.102354 3.808611 4.307270 21 H 3.256281 2.605539 2.410753 3.630595 3.850912 22 H 2.606460 3.257282 3.631305 2.411005 2.838269 23 H 2.165853 3.401454 3.808618 1.102351 2.515343 6 7 8 9 10 6 H 0.000000 7 C 5.066240 0.000000 8 C 3.747230 1.489358 0.000000 9 C 3.246688 2.325007 1.398669 0.000000 10 C 4.468181 2.278765 2.324918 1.489374 0.000000 11 O 5.387541 1.409966 2.359373 2.359432 1.409956 12 O 5.093756 3.406488 3.532788 2.504441 1.220162 13 O 6.087160 1.220161 2.504459 3.532879 3.406484 14 C 3.476675 3.480164 3.197415 2.845226 2.940411 15 C 3.986595 2.940373 2.845273 3.197553 3.480775 16 H 4.309216 3.316806 3.401627 2.892514 2.404529 17 H 3.835489 4.565468 4.287865 3.902100 3.962145 18 H 4.511848 3.962294 3.902127 4.287866 4.566112 19 H 4.929807 2.404704 2.892738 3.402253 3.318060 20 H 2.515285 4.459170 3.674353 2.581374 2.957312 21 H 2.837336 3.354243 2.232631 1.092064 2.252214 22 H 3.852141 2.252079 1.092085 2.232646 3.354054 23 H 4.307332 2.957691 2.581346 3.674196 4.459506 11 12 13 14 15 11 O 0.000000 12 O 2.235160 0.000000 13 O 2.235164 4.438963 0.000000 14 C 3.337144 3.465629 4.331339 0.000000 15 C 3.337586 4.332242 3.465263 1.521773 0.000000 16 H 2.743073 2.681003 4.165858 1.123960 2.179766 17 H 4.376208 4.289274 5.330934 1.126492 2.169410 18 H 4.376855 5.331936 4.289189 2.169414 1.126489 19 H 2.744124 4.167466 2.680515 2.179756 1.123958 20 H 4.104889 3.105737 5.598441 2.203870 3.506507 21 H 3.351280 2.930869 4.541543 3.493817 4.041326 22 H 3.351079 4.541318 2.930787 4.041575 3.494034 23 H 4.105477 5.598918 3.106192 3.506566 2.203935 16 17 18 19 20 16 H 0.000000 17 H 1.799492 0.000000 18 H 2.901113 2.258791 0.000000 19 H 2.292113 2.900841 1.799543 0.000000 20 H 2.484372 2.591771 4.213953 4.168572 0.000000 21 H 3.636987 4.418153 5.063815 4.409534 2.486237 22 H 4.409169 5.064346 4.418344 3.637089 4.408725 23 H 4.168361 4.214287 2.591880 2.484325 4.888123 21 22 23 21 H 0.000000 22 H 2.711182 0.000000 23 H 4.408057 2.486214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295718 0.703116 -0.666104 2 6 0 -2.295436 -0.704164 -0.665633 3 6 0 -1.383879 -1.359521 0.143102 4 6 0 -1.384373 1.359388 0.142146 5 1 0 -2.885961 1.249694 -1.415790 6 1 0 -2.885549 -1.251477 -1.414888 7 6 0 1.423144 1.139441 -0.237831 8 6 0 0.299386 0.699236 -1.110514 9 6 0 0.299333 -0.699433 -1.110326 10 6 0 1.423331 -1.139324 -0.237766 11 8 0 2.073163 0.000121 0.279305 12 8 0 1.881065 -2.219378 0.098027 13 8 0 1.880617 2.219585 0.098025 14 6 0 -0.962039 -0.760486 1.439286 15 6 0 -0.962552 0.761287 1.438848 16 1 0 0.051231 -1.145234 1.736839 17 1 0 -1.680863 -1.129007 2.224441 18 1 0 -1.681954 1.129784 2.223481 19 1 0 0.050364 1.146878 1.736509 20 1 0 -1.215987 -2.444129 0.040037 21 1 0 -0.090438 -1.355775 -1.891284 22 1 0 -0.089906 1.355407 -1.891886 23 1 0 -1.216885 2.443994 0.038439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167515 0.8824144 0.6767030 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6295831684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000003 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509878373695E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.000002847 -0.000034060 0.000026947 2 6 -0.000017648 -0.000006376 -0.000007183 3 6 -0.005085951 0.007439428 -0.002935002 4 6 -0.005062843 0.007549510 0.002708802 5 1 -0.000006235 -0.000000194 -0.000009905 6 1 -0.000005261 -0.000005089 0.000009200 7 6 -0.000005547 -0.000015404 -0.000016628 8 6 0.005056057 -0.007498500 -0.002705851 9 6 0.005095557 -0.007437508 0.002922867 10 6 -0.000007015 0.000002549 -0.000008503 11 8 0.000003291 0.000007784 0.000000810 12 8 0.000006391 0.000002934 0.000008557 13 8 0.000008525 0.000005051 -0.000010257 14 6 -0.000013757 -0.000005734 0.000025238 15 6 0.000018886 -0.000007069 0.000005793 16 1 0.000010964 -0.000001335 -0.000001163 17 1 0.000003693 0.000000824 0.000000651 18 1 -0.000000754 -0.000003407 -0.000000367 19 1 0.000010061 0.000001897 0.000001092 20 1 -0.000001283 0.000002478 0.000002008 21 1 0.000003925 -0.000013959 -0.000009743 22 1 -0.000014496 0.000012949 0.000000356 23 1 0.000000592 0.000003231 -0.000007718 ------------------------------------------------------------------- Cartesian Forces: Max 0.007549510 RMS 0.002280143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009258138 RMS 0.001045961 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 15 DE= -9.96D-08 DEPred=-1.45D-07 R= 6.86D-01 Trust test= 6.86D-01 RLast= 4.22D-03 DXMaxT set to 4.62D-01 ITU= 0 1 1 -1 1 0 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00266 0.00585 0.00809 0.00876 0.01206 Eigenvalues --- 0.01240 0.01476 0.01610 0.01925 0.02171 Eigenvalues --- 0.02329 0.02505 0.02745 0.02821 0.03462 Eigenvalues --- 0.03644 0.03875 0.03983 0.04137 0.04800 Eigenvalues --- 0.05039 0.05173 0.05319 0.05642 0.06270 Eigenvalues --- 0.06815 0.07289 0.08032 0.09663 0.10299 Eigenvalues --- 0.11440 0.11718 0.12453 0.12987 0.14002 Eigenvalues --- 0.16589 0.17485 0.28094 0.30174 0.30583 Eigenvalues --- 0.31252 0.32909 0.34815 0.37309 0.38026 Eigenvalues --- 0.39036 0.39270 0.39990 0.40671 0.41507 Eigenvalues --- 0.41881 0.43021 0.43809 0.44625 0.45183 Eigenvalues --- 0.51291 0.51713 0.60413 0.70339 1.25689 Eigenvalues --- 1.399191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.55434872D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74164 0.24030 0.02923 -0.00210 -0.00907 Iteration 1 RMS(Cart)= 0.00026375 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65937 0.00039 0.00004 -0.00001 0.00003 2.65940 R2 2.61473 0.00015 -0.00006 0.00000 -0.00007 2.61467 R3 2.07798 -0.00001 -0.00001 -0.00001 -0.00002 2.07796 R4 2.61472 0.00016 -0.00005 0.00000 -0.00005 2.61467 R5 2.07798 -0.00001 -0.00001 -0.00001 -0.00002 2.07796 R6 4.15740 0.00926 0.00000 0.00000 0.00000 4.15740 R7 2.81365 0.00013 0.00003 0.00005 0.00008 2.81373 R8 2.08315 0.00000 -0.00001 0.00001 0.00000 2.08314 R9 4.15740 0.00924 0.00000 0.00000 0.00000 4.15740 R10 2.81378 0.00010 -0.00004 0.00000 -0.00005 2.81374 R11 2.08314 -0.00001 -0.00001 0.00001 0.00000 2.08314 R12 2.81448 0.00001 -0.00002 0.00004 0.00002 2.81450 R13 2.66445 -0.00003 0.00004 -0.00007 -0.00004 2.66441 R14 2.30577 -0.00001 -0.00002 0.00002 0.00000 2.30577 R15 2.64310 -0.00066 -0.00006 0.00007 0.00001 2.64312 R16 2.06374 -0.00001 -0.00002 0.00000 -0.00002 2.06372 R17 2.81451 0.00000 -0.00004 0.00003 -0.00001 2.81450 R18 2.06370 0.00000 0.00000 0.00003 0.00003 2.06373 R19 2.66443 -0.00004 0.00004 -0.00006 -0.00002 2.66441 R20 2.30577 -0.00001 -0.00002 0.00002 0.00000 2.30577 R21 2.87573 0.00030 -0.00002 -0.00003 -0.00005 2.87568 R22 2.12398 0.00000 0.00000 -0.00001 -0.00001 2.12397 R23 2.12876 0.00000 0.00000 -0.00001 -0.00001 2.12875 R24 2.12876 0.00000 0.00000 0.00000 0.00000 2.12875 R25 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A1 2.06460 0.00016 -0.00001 0.00002 0.00001 2.06460 A2 2.09139 -0.00005 -0.00005 0.00002 -0.00003 2.09136 A3 2.11301 -0.00008 0.00006 -0.00002 0.00004 2.11305 A4 2.06459 0.00016 0.00001 -0.00001 0.00000 2.06459 A5 2.09139 -0.00005 -0.00005 0.00003 -0.00002 2.09137 A6 2.11304 -0.00008 0.00002 0.00000 0.00003 2.11307 A7 1.59973 0.00017 0.00008 0.00010 0.00018 1.59991 A8 2.10009 -0.00030 -0.00005 0.00001 -0.00004 2.10005 A9 2.10797 0.00014 0.00003 0.00002 0.00005 2.10802 A10 1.72998 0.00017 -0.00003 -0.00012 -0.00015 1.72983 A11 1.69654 -0.00030 -0.00002 0.00007 0.00005 1.69660 A12 2.01983 0.00014 0.00001 -0.00005 -0.00004 2.01979 A13 1.59997 0.00016 -0.00002 -0.00003 -0.00005 1.59992 A14 2.09992 -0.00028 0.00002 0.00009 0.00011 2.10003 A15 2.10806 0.00013 -0.00003 0.00001 -0.00002 2.10804 A16 1.72998 0.00018 0.00003 -0.00016 -0.00013 1.72985 A17 1.69651 -0.00029 -0.00005 0.00015 0.00011 1.69662 A18 2.01984 0.00013 0.00002 -0.00009 -0.00007 2.01977 A19 1.90067 -0.00003 0.00000 0.00004 0.00004 1.90072 A20 2.35439 0.00001 0.00000 -0.00006 -0.00007 2.35432 A21 2.02809 0.00002 0.00000 0.00002 0.00002 2.02811 A22 1.72658 0.00019 -0.00006 0.00012 0.00005 1.72663 A23 1.87545 -0.00045 0.00004 0.00006 0.00009 1.87554 A24 1.52506 0.00018 -0.00015 -0.00011 -0.00026 1.52480 A25 1.87079 0.00007 -0.00002 -0.00006 -0.00009 1.87071 A26 2.10669 -0.00005 0.00010 -0.00001 0.00009 2.10678 A27 2.21545 0.00002 0.00001 0.00006 0.00007 2.21552 A28 1.87564 -0.00047 -0.00003 -0.00007 -0.00010 1.87554 A29 1.72642 0.00019 -0.00002 0.00025 0.00023 1.72665 A30 1.52481 0.00019 0.00000 0.00002 0.00002 1.52483 A31 1.87067 0.00009 0.00007 0.00000 0.00007 1.87074 A32 2.21546 0.00001 0.00002 0.00003 0.00005 2.21551 A33 2.10691 -0.00007 -0.00007 -0.00012 -0.00019 2.10672 A34 1.90074 -0.00004 -0.00004 0.00000 -0.00004 1.90069 A35 2.35432 0.00002 0.00003 -0.00002 0.00001 2.35433 A36 2.02809 0.00002 0.00001 0.00002 0.00003 2.02812 A37 1.88182 -0.00010 -0.00001 0.00002 0.00001 1.88184 A38 1.98448 0.00017 0.00002 0.00002 0.00004 1.98451 A39 1.92640 -0.00007 -0.00002 -0.00010 -0.00012 1.92628 A40 1.86958 -0.00004 0.00002 -0.00008 -0.00006 1.86952 A41 1.92058 0.00008 -0.00001 0.00002 0.00001 1.92059 A42 1.90406 -0.00018 -0.00002 0.00008 0.00006 1.90412 A43 1.85330 0.00003 0.00002 0.00007 0.00009 1.85339 A44 1.98453 0.00017 -0.00002 -0.00001 -0.00003 1.98450 A45 1.86948 -0.00004 0.00002 -0.00001 0.00001 1.86949 A46 1.92638 -0.00007 -0.00001 -0.00008 -0.00009 1.92629 A47 1.90407 -0.00018 -0.00001 0.00006 0.00005 1.90411 A48 1.92057 0.00008 -0.00001 0.00005 0.00004 1.92061 A49 1.85338 0.00003 0.00003 -0.00002 0.00001 1.85340 D1 0.00006 -0.00001 -0.00005 0.00004 0.00000 0.00005 D2 -2.96348 -0.00018 0.00007 -0.00007 0.00000 -2.96348 D3 2.96342 0.00017 -0.00007 0.00018 0.00011 2.96353 D4 -0.00012 0.00000 0.00005 0.00007 0.00012 0.00000 D5 1.20618 0.00040 0.00001 -0.00004 -0.00002 1.20616 D6 -0.56675 0.00013 -0.00001 0.00015 0.00014 -0.56661 D7 2.94111 0.00017 -0.00006 0.00012 0.00007 2.94118 D8 -1.75488 0.00022 0.00005 -0.00018 -0.00013 -1.75501 D9 2.75538 -0.00005 0.00003 0.00000 0.00003 2.75541 D10 -0.01995 -0.00001 -0.00002 -0.00002 -0.00004 -0.01999 D11 -1.20627 -0.00039 0.00005 -0.00001 0.00004 -1.20622 D12 0.56654 -0.00013 0.00006 -0.00008 -0.00003 0.56651 D13 -2.94107 -0.00017 0.00003 -0.00016 -0.00013 -2.94121 D14 1.75496 -0.00022 -0.00007 0.00011 0.00004 1.75500 D15 -2.75541 0.00004 -0.00007 0.00003 -0.00004 -2.75545 D16 0.02016 0.00001 -0.00010 -0.00004 -0.00014 0.02002 D17 1.04036 -0.00014 -0.00015 -0.00025 -0.00040 1.03996 D18 2.98247 -0.00010 -0.00009 -0.00016 -0.00026 2.98221 D19 -1.19430 -0.00013 -0.00017 -0.00027 -0.00044 -1.19474 D20 -1.07290 0.00010 -0.00011 -0.00026 -0.00037 -1.07328 D21 0.86920 0.00014 -0.00005 -0.00018 -0.00023 0.86897 D22 2.97563 0.00011 -0.00013 -0.00029 -0.00042 2.97521 D23 -3.12558 -0.00001 -0.00011 -0.00020 -0.00031 -3.12589 D24 -1.18347 0.00003 -0.00005 -0.00012 -0.00017 -1.18364 D25 0.92295 0.00000 -0.00013 -0.00023 -0.00035 0.92260 D26 -0.54218 0.00013 -0.00004 -0.00011 -0.00015 -0.54233 D27 -2.71013 -0.00005 -0.00002 -0.00007 -0.00009 -2.71022 D28 1.56269 -0.00002 -0.00004 -0.00006 -0.00010 1.56259 D29 1.15682 0.00037 0.00001 -0.00006 -0.00004 1.15678 D30 -1.01113 0.00019 0.00004 -0.00002 0.00002 -1.01111 D31 -3.02149 0.00021 0.00002 -0.00001 0.00001 -3.02148 D32 2.94775 0.00016 -0.00002 -0.00005 -0.00007 2.94768 D33 0.77980 -0.00002 0.00000 -0.00001 -0.00001 0.77979 D34 -1.23057 0.00001 -0.00002 0.00000 -0.00002 -1.23058 D35 -2.98188 0.00010 -0.00009 -0.00021 -0.00030 -2.98219 D36 -1.03964 0.00013 -0.00013 -0.00021 -0.00035 -1.03999 D37 1.19506 0.00012 -0.00017 -0.00018 -0.00035 1.19471 D38 -0.86875 -0.00012 -0.00007 -0.00014 -0.00021 -0.86896 D39 1.07349 -0.00010 -0.00011 -0.00015 -0.00026 1.07323 D40 -2.97499 -0.00010 -0.00015 -0.00011 -0.00026 -2.97525 D41 1.18393 -0.00002 -0.00006 -0.00023 -0.00029 1.18364 D42 3.12617 0.00000 -0.00009 -0.00024 -0.00033 3.12584 D43 -0.92231 0.00000 -0.00013 -0.00020 -0.00034 -0.92265 D44 0.54270 -0.00013 0.00002 -0.00033 -0.00031 0.54239 D45 -1.56214 0.00002 0.00003 -0.00040 -0.00037 -1.56251 D46 2.71066 0.00005 -0.00001 -0.00033 -0.00034 2.71031 D47 -1.15654 -0.00037 0.00002 -0.00022 -0.00020 -1.15674 D48 3.02180 -0.00021 0.00003 -0.00029 -0.00025 3.02155 D49 1.01141 -0.00019 -0.00001 -0.00022 -0.00023 1.01118 D50 -2.94744 -0.00016 0.00005 -0.00029 -0.00023 -2.94767 D51 1.23091 -0.00001 0.00007 -0.00035 -0.00029 1.23062 D52 -0.77948 0.00002 0.00002 -0.00029 -0.00026 -0.77975 D53 1.93878 -0.00033 -0.00007 -0.00003 -0.00010 1.93867 D54 -0.00718 0.00006 -0.00008 -0.00012 -0.00020 -0.00737 D55 -2.73416 -0.00002 -0.00027 -0.00009 -0.00036 -2.73453 D56 -1.21324 -0.00027 -0.00008 -0.00011 -0.00020 -1.21344 D57 3.12399 0.00012 -0.00009 -0.00020 -0.00029 3.12370 D58 0.39700 0.00004 -0.00028 -0.00018 -0.00046 0.39655 D59 0.01190 -0.00010 0.00004 0.00004 0.00008 0.01198 D60 -3.12146 -0.00015 0.00005 0.00011 0.00015 -3.12131 D61 -0.00040 0.00001 0.00015 0.00027 0.00042 0.00002 D62 -1.84186 -0.00005 0.00015 0.00002 0.00017 -1.84168 D63 1.74760 -0.00012 0.00013 0.00026 0.00038 1.74798 D64 1.84121 0.00006 0.00008 0.00040 0.00048 1.84169 D65 -0.00025 0.00001 0.00009 0.00015 0.00023 -0.00002 D66 -2.69398 -0.00006 0.00006 0.00038 0.00045 -2.69354 D67 -1.74856 0.00013 0.00031 0.00035 0.00066 -1.74790 D68 2.69317 0.00007 0.00032 0.00009 0.00041 2.69358 D69 -0.00056 0.00000 0.00030 0.00033 0.00062 0.00006 D70 -1.93846 0.00034 -0.00005 -0.00015 -0.00020 -1.93866 D71 1.21353 0.00029 -0.00002 -0.00005 -0.00007 1.21346 D72 0.00760 -0.00007 -0.00007 -0.00013 -0.00019 0.00741 D73 -3.12360 -0.00012 -0.00004 -0.00003 -0.00007 -3.12366 D74 2.73482 0.00002 -0.00002 -0.00030 -0.00032 2.73450 D75 -0.39638 -0.00004 0.00001 -0.00021 -0.00020 -0.39657 D76 -0.01206 0.00010 0.00002 0.00005 0.00007 -0.01199 D77 3.12132 0.00015 -0.00001 -0.00002 -0.00003 3.12129 D78 -0.00033 0.00000 0.00002 0.00029 0.00031 -0.00002 D79 2.08495 -0.00007 0.00002 0.00032 0.00034 2.08530 D80 -2.17142 -0.00010 0.00005 0.00036 0.00041 -2.17101 D81 2.17076 0.00010 -0.00001 0.00019 0.00018 2.17094 D82 -2.02714 0.00003 -0.00001 0.00022 0.00021 -2.02693 D83 -0.00033 0.00000 0.00002 0.00026 0.00028 -0.00005 D84 -2.08571 0.00008 0.00000 0.00033 0.00033 -2.08539 D85 -0.00042 0.00000 0.00000 0.00036 0.00036 -0.00007 D86 2.02639 -0.00002 0.00003 0.00040 0.00043 2.02681 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-3.678737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4073 -DE/DX = 0.0004 ! ! R2 R(1,4) 1.3837 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3836 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(3,9) 2.2 -DE/DX = 0.0093 ! ! R7 R(3,14) 1.4889 -DE/DX = 0.0001 ! ! R8 R(3,20) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,8) 2.2 -DE/DX = 0.0092 ! ! R10 R(4,15) 1.489 -DE/DX = 0.0001 ! ! R11 R(4,23) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4894 -DE/DX = 0.0 ! ! R13 R(7,11) 1.41 -DE/DX = 0.0 ! ! R14 R(7,13) 1.2202 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3987 -DE/DX = -0.0007 ! ! R16 R(8,22) 1.0921 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4894 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0921 -DE/DX = 0.0 ! ! R19 R(10,11) 1.41 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2202 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5218 -DE/DX = 0.0003 ! ! R22 R(14,16) 1.124 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1265 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1265 -DE/DX = 0.0 ! ! R25 R(15,19) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2926 -DE/DX = 0.0002 ! ! A2 A(2,1,5) 119.8279 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 121.0666 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 118.2924 -DE/DX = 0.0002 ! ! A5 A(1,2,6) 119.8277 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 121.0685 -DE/DX = -0.0001 ! ! A7 A(2,3,9) 91.6577 -DE/DX = 0.0002 ! ! A8 A(2,3,14) 120.3264 -DE/DX = -0.0003 ! ! A9 A(2,3,20) 120.7778 -DE/DX = 0.0001 ! ! A10 A(9,3,14) 99.1203 -DE/DX = 0.0002 ! ! A11 A(9,3,20) 97.2048 -DE/DX = -0.0003 ! ! A12 A(14,3,20) 115.7277 -DE/DX = 0.0001 ! ! A13 A(1,4,8) 91.6714 -DE/DX = 0.0002 ! ! A14 A(1,4,15) 120.3165 -DE/DX = -0.0003 ! ! A15 A(1,4,23) 120.7829 -DE/DX = 0.0001 ! ! A16 A(8,4,15) 99.1204 -DE/DX = 0.0002 ! ! A17 A(8,4,23) 97.2031 -DE/DX = -0.0003 ! ! A18 A(15,4,23) 115.7281 -DE/DX = 0.0001 ! ! A19 A(8,7,11) 108.9005 -DE/DX = 0.0 ! ! A20 A(8,7,13) 134.8964 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.2008 -DE/DX = 0.0 ! ! A22 A(4,8,7) 98.9255 -DE/DX = 0.0002 ! ! A23 A(4,8,9) 107.4554 -DE/DX = -0.0004 ! ! A24 A(4,8,22) 87.3794 -DE/DX = 0.0002 ! ! A25 A(7,8,9) 107.1885 -DE/DX = 0.0001 ! ! A26 A(7,8,22) 120.7045 -DE/DX = -0.0001 ! ! A27 A(9,8,22) 126.9361 -DE/DX = 0.0 ! ! A28 A(3,9,8) 107.4663 -DE/DX = -0.0005 ! ! A29 A(3,9,10) 98.9167 -DE/DX = 0.0002 ! ! A30 A(3,9,21) 87.3654 -DE/DX = 0.0002 ! ! A31 A(8,9,10) 107.1817 -DE/DX = 0.0001 ! ! A32 A(8,9,21) 126.9364 -DE/DX = 0.0 ! ! A33 A(10,9,21) 120.7173 -DE/DX = -0.0001 ! ! A34 A(9,10,11) 108.9041 -DE/DX = 0.0 ! ! A35 A(9,10,12) 134.8926 -DE/DX = 0.0 ! ! A36 A(11,10,12) 116.201 -DE/DX = 0.0 ! ! A37 A(7,11,10) 107.8204 -DE/DX = -0.0001 ! ! A38 A(3,14,15) 113.7022 -DE/DX = 0.0002 ! ! A39 A(3,14,16) 110.3748 -DE/DX = -0.0001 ! ! A40 A(3,14,17) 107.1192 -DE/DX = 0.0 ! ! A41 A(15,14,16) 110.0412 -DE/DX = 0.0001 ! ! A42 A(15,14,17) 109.0945 -DE/DX = -0.0002 ! ! A43 A(16,14,17) 106.1864 -DE/DX = 0.0 ! ! A44 A(4,15,14) 113.705 -DE/DX = 0.0002 ! ! A45 A(4,15,18) 107.1134 -DE/DX = 0.0 ! ! A46 A(4,15,19) 110.3733 -DE/DX = -0.0001 ! ! A47 A(14,15,18) 109.0949 -DE/DX = -0.0002 ! ! A48 A(14,15,19) 110.0406 -DE/DX = 0.0001 ! ! A49 A(18,15,19) 106.1911 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0033 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.795 -DE/DX = -0.0002 ! ! D3 D(5,1,2,3) 169.7916 -DE/DX = 0.0002 ! ! D4 D(5,1,2,6) -0.0067 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 69.1092 -DE/DX = 0.0004 ! ! D6 D(2,1,4,15) -32.4723 -DE/DX = 0.0001 ! ! D7 D(2,1,4,23) 168.5131 -DE/DX = 0.0002 ! ! D8 D(5,1,4,8) -100.5471 -DE/DX = 0.0002 ! ! D9 D(5,1,4,15) 157.8714 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -1.1431 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -69.1141 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 32.4604 -DE/DX = -0.0001 ! ! D13 D(1,2,3,20) -168.511 -DE/DX = -0.0002 ! ! D14 D(6,2,3,9) 100.552 -DE/DX = -0.0002 ! ! D15 D(6,2,3,14) -157.8735 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 1.1551 -DE/DX = 0.0 ! ! D17 D(2,3,9,8) 59.6083 -DE/DX = -0.0001 ! ! D18 D(2,3,9,10) 170.8828 -DE/DX = -0.0001 ! ! D19 D(2,3,9,21) -68.4281 -DE/DX = -0.0001 ! ! D20 D(14,3,9,8) -61.4728 -DE/DX = 0.0001 ! ! D21 D(14,3,9,10) 49.8017 -DE/DX = 0.0001 ! ! D22 D(14,3,9,21) 170.4908 -DE/DX = 0.0001 ! ! D23 D(20,3,9,8) -179.0824 -DE/DX = 0.0 ! ! D24 D(20,3,9,10) -67.8079 -DE/DX = 0.0 ! ! D25 D(20,3,9,21) 52.8812 -DE/DX = 0.0 ! ! D26 D(2,3,14,15) -31.0645 -DE/DX = 0.0001 ! ! D27 D(2,3,14,16) -155.279 -DE/DX = 0.0 ! ! D28 D(2,3,14,17) 89.5357 -DE/DX = 0.0 ! ! D29 D(9,3,14,15) 66.281 -DE/DX = 0.0004 ! ! D30 D(9,3,14,16) -57.9335 -DE/DX = 0.0002 ! ! D31 D(9,3,14,17) -173.1187 -DE/DX = 0.0002 ! ! D32 D(20,3,14,15) 168.8935 -DE/DX = 0.0002 ! ! D33 D(20,3,14,16) 44.679 -DE/DX = 0.0 ! ! D34 D(20,3,14,17) -70.5063 -DE/DX = 0.0 ! ! D35 D(1,4,8,7) -170.8494 -DE/DX = 0.0001 ! ! D36 D(1,4,8,9) -59.5671 -DE/DX = 0.0001 ! ! D37 D(1,4,8,22) 68.472 -DE/DX = 0.0001 ! ! D38 D(15,4,8,7) -49.7756 -DE/DX = -0.0001 ! ! D39 D(15,4,8,9) 61.5066 -DE/DX = -0.0001 ! ! D40 D(15,4,8,22) -170.4542 -DE/DX = -0.0001 ! ! D41 D(23,4,8,7) 67.8341 -DE/DX = 0.0 ! ! D42 D(23,4,8,9) 179.1164 -DE/DX = 0.0 ! ! D43 D(23,4,8,22) -52.8445 -DE/DX = 0.0 ! ! D44 D(1,4,15,14) 31.0945 -DE/DX = -0.0001 ! ! D45 D(1,4,15,18) -89.504 -DE/DX = 0.0 ! ! D46 D(1,4,15,19) 155.3092 -DE/DX = 0.0 ! ! D47 D(8,4,15,14) -66.2649 -DE/DX = -0.0004 ! ! D48 D(8,4,15,18) 173.1365 -DE/DX = -0.0002 ! ! D49 D(8,4,15,19) 57.9497 -DE/DX = -0.0002 ! ! D50 D(23,4,15,14) -168.8757 -DE/DX = -0.0002 ! ! D51 D(23,4,15,18) 70.5257 -DE/DX = 0.0 ! ! D52 D(23,4,15,19) -44.6611 -DE/DX = 0.0 ! ! D53 D(11,7,8,4) 111.0837 -DE/DX = -0.0003 ! ! D54 D(11,7,8,9) -0.4111 -DE/DX = 0.0001 ! ! D55 D(11,7,8,22) -156.6561 -DE/DX = 0.0 ! ! D56 D(13,7,8,4) -69.5136 -DE/DX = -0.0003 ! ! D57 D(13,7,8,9) 178.9916 -DE/DX = 0.0001 ! ! D58 D(13,7,8,22) 22.7466 -DE/DX = 0.0 ! ! D59 D(8,7,11,10) 0.682 -DE/DX = -0.0001 ! ! D60 D(13,7,11,10) -178.8464 -DE/DX = -0.0001 ! ! D61 D(4,8,9,3) -0.0227 -DE/DX = 0.0 ! ! D62 D(4,8,9,10) -105.5306 -DE/DX = -0.0001 ! ! D63 D(4,8,9,21) 100.1301 -DE/DX = -0.0001 ! ! D64 D(7,8,9,3) 105.4935 -DE/DX = 0.0001 ! ! D65 D(7,8,9,10) -0.0144 -DE/DX = 0.0 ! ! D66 D(7,8,9,21) -154.3538 -DE/DX = -0.0001 ! ! D67 D(22,8,9,3) -100.185 -DE/DX = 0.0001 ! ! D68 D(22,8,9,10) 154.3071 -DE/DX = 0.0001 ! ! D69 D(22,8,9,21) -0.0322 -DE/DX = 0.0 ! ! D70 D(3,9,10,11) -111.0657 -DE/DX = 0.0003 ! ! D71 D(3,9,10,12) 69.5299 -DE/DX = 0.0003 ! ! D72 D(8,9,10,11) 0.4355 -DE/DX = -0.0001 ! ! D73 D(8,9,10,12) -178.9689 -DE/DX = -0.0001 ! ! D74 D(21,9,10,11) 156.6935 -DE/DX = 0.0 ! ! D75 D(21,9,10,12) -22.7108 -DE/DX = 0.0 ! ! D76 D(9,10,11,7) -0.691 -DE/DX = 0.0001 ! ! D77 D(12,10,11,7) 178.8387 -DE/DX = 0.0001 ! ! D78 D(3,14,15,4) -0.0191 -DE/DX = 0.0 ! ! D79 D(3,14,15,18) 119.4591 -DE/DX = -0.0001 ! ! D80 D(3,14,15,19) -124.4132 -DE/DX = -0.0001 ! ! D81 D(16,14,15,4) 124.3754 -DE/DX = 0.0001 ! ! D82 D(16,14,15,18) -116.1464 -DE/DX = 0.0 ! ! D83 D(16,14,15,19) -0.0187 -DE/DX = 0.0 ! ! D84 D(17,14,15,4) -119.5025 -DE/DX = 0.0001 ! ! D85 D(17,14,15,18) -0.0243 -DE/DX = 0.0 ! ! D86 D(17,14,15,19) 116.1034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760376 2.328933 0.648662 2 6 0 0.745150 2.300918 -0.758257 3 6 0 -0.107820 1.411403 -1.387292 4 6 0 -0.078358 1.465475 1.330919 5 1 0 1.539775 2.897817 1.175987 6 1 0 1.512651 2.848118 -1.324544 7 6 0 0.181553 -1.359320 1.163914 8 6 0 1.095807 -0.282124 0.692770 9 6 0 1.080968 -0.309646 -0.705550 10 6 0 0.157606 -1.404443 -1.114278 11 8 0 -0.374221 -2.009376 0.042957 12 8 0 -0.208334 -1.868872 -2.181606 13 8 0 -0.161804 -1.780887 2.256242 14 6 0 -1.414164 1.056296 -0.767412 15 6 0 -1.397761 1.086801 0.753966 16 1 0 -1.757845 0.049034 -1.128787 17 1 0 -2.172389 1.800070 -1.142751 18 1 0 -2.147719 1.845664 1.115445 19 1 0 -1.733465 0.095088 1.162734 20 1 0 -0.023236 1.217972 -2.469242 21 1 0 1.870623 0.033945 -1.377109 22 1 0 1.899608 0.086855 1.333402 23 1 0 0.029612 1.315198 2.417629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407280 0.000000 3 C 2.395983 1.383648 0.000000 4 C 1.383658 2.395994 2.718909 0.000000 5 H 1.099620 2.174630 3.390339 2.166556 0.000000 6 H 2.174629 1.099622 2.166568 3.390354 2.501172 7 C 3.768784 4.172497 3.777472 2.841639 4.468571 8 C 2.632885 2.983379 2.939968 2.200000 3.246942 9 C 2.983081 2.632603 2.200000 2.939778 3.746800 10 C 4.172456 3.768509 2.841474 3.777710 5.066078 11 O 4.524944 4.524774 3.717299 3.717657 5.387735 12 O 5.154647 4.508016 3.376572 4.844853 6.086924 13 O 4.508364 5.154697 4.844478 3.376692 5.094369 14 C 2.890241 2.492349 1.488921 2.520873 3.986698 15 C 2.492295 2.890150 2.520774 1.488990 3.476636 16 H 3.833889 3.387220 2.155332 3.298050 4.929691 17 H 3.477063 2.985083 2.115020 3.258216 4.512401 18 H 2.984703 3.476594 3.257831 2.115000 3.835140 19 H 3.387266 3.833982 3.298187 2.155371 4.309242 20 H 3.401412 2.165793 1.102354 3.808611 4.307270 21 H 3.256281 2.605539 2.410753 3.630595 3.850912 22 H 2.606460 3.257282 3.631305 2.411005 2.838269 23 H 2.165853 3.401454 3.808618 1.102351 2.515343 6 7 8 9 10 6 H 0.000000 7 C 5.066240 0.000000 8 C 3.747230 1.489358 0.000000 9 C 3.246688 2.325007 1.398669 0.000000 10 C 4.468181 2.278765 2.324918 1.489374 0.000000 11 O 5.387541 1.409966 2.359373 2.359432 1.409956 12 O 5.093756 3.406488 3.532788 2.504441 1.220162 13 O 6.087160 1.220161 2.504459 3.532879 3.406484 14 C 3.476675 3.480164 3.197415 2.845226 2.940411 15 C 3.986595 2.940373 2.845273 3.197553 3.480775 16 H 4.309216 3.316806 3.401627 2.892514 2.404529 17 H 3.835489 4.565468 4.287865 3.902100 3.962145 18 H 4.511848 3.962294 3.902127 4.287866 4.566112 19 H 4.929807 2.404704 2.892738 3.402253 3.318060 20 H 2.515285 4.459170 3.674353 2.581374 2.957312 21 H 2.837336 3.354243 2.232631 1.092064 2.252214 22 H 3.852141 2.252079 1.092085 2.232646 3.354054 23 H 4.307332 2.957691 2.581346 3.674196 4.459506 11 12 13 14 15 11 O 0.000000 12 O 2.235160 0.000000 13 O 2.235164 4.438963 0.000000 14 C 3.337144 3.465629 4.331339 0.000000 15 C 3.337586 4.332242 3.465263 1.521773 0.000000 16 H 2.743073 2.681003 4.165858 1.123960 2.179766 17 H 4.376208 4.289274 5.330934 1.126492 2.169410 18 H 4.376855 5.331936 4.289189 2.169414 1.126489 19 H 2.744124 4.167466 2.680515 2.179756 1.123958 20 H 4.104889 3.105737 5.598441 2.203870 3.506507 21 H 3.351280 2.930869 4.541543 3.493817 4.041326 22 H 3.351079 4.541318 2.930787 4.041575 3.494034 23 H 4.105477 5.598918 3.106192 3.506566 2.203935 16 17 18 19 20 16 H 0.000000 17 H 1.799492 0.000000 18 H 2.901113 2.258791 0.000000 19 H 2.292113 2.900841 1.799543 0.000000 20 H 2.484372 2.591771 4.213953 4.168572 0.000000 21 H 3.636987 4.418153 5.063815 4.409534 2.486237 22 H 4.409169 5.064346 4.418344 3.637089 4.408725 23 H 4.168361 4.214287 2.591880 2.484325 4.888123 21 22 23 21 H 0.000000 22 H 2.711182 0.000000 23 H 4.408057 2.486214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295718 0.703116 -0.666104 2 6 0 -2.295436 -0.704164 -0.665633 3 6 0 -1.383879 -1.359521 0.143102 4 6 0 -1.384373 1.359388 0.142146 5 1 0 -2.885961 1.249694 -1.415790 6 1 0 -2.885549 -1.251477 -1.414888 7 6 0 1.423144 1.139441 -0.237831 8 6 0 0.299386 0.699236 -1.110514 9 6 0 0.299333 -0.699433 -1.110326 10 6 0 1.423331 -1.139324 -0.237766 11 8 0 2.073163 0.000121 0.279305 12 8 0 1.881065 -2.219378 0.098027 13 8 0 1.880617 2.219585 0.098025 14 6 0 -0.962039 -0.760486 1.439286 15 6 0 -0.962552 0.761287 1.438848 16 1 0 0.051231 -1.145234 1.736839 17 1 0 -1.680863 -1.129007 2.224441 18 1 0 -1.681954 1.129784 2.223481 19 1 0 0.050364 1.146878 1.736509 20 1 0 -1.215987 -2.444129 0.040037 21 1 0 -0.090438 -1.355775 -1.891284 22 1 0 -0.089906 1.355407 -1.891886 23 1 0 -1.216885 2.443994 0.038439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167515 0.8824144 0.6767030 ********************************************************************** 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 -- -1.55731 -1.45642 -1.44638 -1.37127 -1.23669 Alpha occ. eigenvalues -- -1.18826 -1.18283 -0.97238 -0.89409 -0.86646 Alpha occ. eigenvalues -- -0.83322 -0.81354 -0.68108 -0.66454 -0.65469 Alpha occ. eigenvalues -- -0.64493 -0.63322 -0.59213 -0.58303 -0.57121 Alpha occ. eigenvalues -- -0.55603 -0.55030 -0.54518 -0.53057 -0.52120 Alpha occ. eigenvalues -- -0.47891 -0.46854 -0.45636 -0.45535 -0.44448 Alpha occ. eigenvalues -- -0.43412 -0.42687 -0.36890 -0.34145 Alpha virt. eigenvalues -- -0.04188 -0.01920 0.03527 0.05096 0.06231 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10375 0.11634 0.11951 Alpha virt. eigenvalues -- 0.12451 0.12895 0.13441 0.13836 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14903 0.15342 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17812 0.18307 0.19262 Alpha virt. eigenvalues -- 0.19384 0.22467 0.22808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148601 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094621 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860954 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860946 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.676871 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.198028 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.198007 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.676877 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264053 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.260206 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.260198 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149837 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.149844 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.893863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897017 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.893862 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861980 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826023 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826037 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861976 Mulliken charges: 1 1 C -0.148601 2 C -0.148569 3 C -0.094628 4 C -0.094621 5 H 0.139046 6 H 0.139054 7 C 0.323129 8 C -0.198028 9 C -0.198007 10 C 0.323123 11 O -0.264053 12 O -0.260206 13 O -0.260198 14 C -0.149837 15 C -0.149844 16 H 0.106137 17 H 0.102994 18 H 0.102983 19 H 0.106138 20 H 0.138020 21 H 0.173977 22 H 0.173963 23 H 0.138024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009555 2 C -0.009515 3 C 0.043392 4 C 0.043404 7 C 0.323129 8 C -0.024064 9 C -0.024030 10 C 0.323123 11 O -0.264053 12 O -0.260206 13 O -0.260198 14 C 0.059294 15 C 0.059277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0505 Y= -0.0004 Z= -1.8536 Tot= 5.3799 N-N= 4.706295831684D+02 E-N=-8.433605948560D+02 KE=-4.715667998636D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RAM1|ZDO|C10H10O3|MKN112|19-Oct-20 15|0||# opt=(calcfc,modredundant,noeigen) am1 geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,0.7603757685,2.328933072 4,0.6486619777|C,0.7451496751,2.3009184094,-0.7582566288|C,-0.10782019 5,1.4114026743,-1.3872924484|C,-0.0783577856,1.4654746805,1.3309193796 |H,1.5397750756,2.8978171522,1.1759871127|H,1.5126511734,2.848118488,- 1.3245437665|C,0.181553192,-1.359320106,1.1639141447|C,1.0958071673,-0 .2821243918,0.6927703624|C,1.0809675639,-0.3096464871,-0.7055495394|C, 0.1576057515,-1.4044429888,-1.1142778055|O,-0.3742213441,-2.0093763803 ,0.0429570197|O,-0.2083336682,-1.8688724612,-2.1816057387|O,-0.1618042 127,-1.7808867671,2.2562415637|C,-1.4141642543,1.0562964943,-0.7674124 297|C,-1.3977605711,1.0868007138,0.753966324|H,-1.7578452521,0.0490336 807,-1.1287866418|H,-2.172389394,1.8000703694,-1.1427513018|H,-2.14771 86421,1.8456635545,1.1154452366|H,-1.7334649231,0.0950883129,1.1627336 41|H,-0.0232360535,1.2179720814,-2.469241631|H,1.8706232176,0.03394541 58,-1.3771086417|H,1.8996077894,0.0868547797,1.3334023011|H,0.02961160 15,1.3151983731,2.4176287698||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0509878|RMSD=4.728e-009|RMSF=2.280e-003|Dipole=0.8116754,1.9542156,-0 .0472039|PG=C01 [X(C10H10O3)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. 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 Mon Oct 19 15:33:48 2015.