Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 31380. 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. 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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 09-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ exoTS bernyAM1 try ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92926 -0.8073 0.76294 C -1.92926 -0.8073 -0.76294 C -1.28762 0.15268 -1.34247 C -1.28762 0.15268 1.34247 H -2.45726 -1.55974 1.3212 H -2.45726 -1.55974 -1.3212 H -1.31785 0.14488 -2.41748 H -1.31785 0.14488 2.41748 C 1.22767 -0.06263 -1.1701 C 0.25255 -1.0734 -0.66941 C 0.25255 -1.0734 0.66941 C 1.22767 -0.06263 1.1701 O 2.21739 0.01743 0. H 0.23567 -1.89748 -1.3526 H 0.23567 -1.89748 1.3526 O 1.63279 0.22499 2.19258 O 1.63279 0.22499 -2.19258 C -1.01761 1.40853 0.86581 H -0.07487 1.70533 1.27573 H -1.79168 2.03015 1.26493 C -1.01761 1.40853 -0.86581 H -0.07487 1.70533 -1.27573 H -1.79168 2.03015 -1.26493 Add virtual bond connecting atoms C9 and H22 Dist= 4.15D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C3 Dist= 3.93D+00. Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and C4 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2919 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2919 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.2 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0755 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.0805 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.3701 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0755 calculate D2E/DX2 analytically ! ! R12 R(4,11) 2.0805 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.3701 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.491 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.5346 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.1368 calculate D2E/DX2 analytically ! ! R17 R(9,22) 2.1985 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3388 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.0706 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.491 calculate D2E/DX2 analytically ! ! R21 R(11,15) 1.0706 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5346 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.1368 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.7316 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.6521 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.2712 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.5634 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 122.0634 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 115.1092 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 116.6521 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 121.2712 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 87.5634 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 122.0634 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 115.1092 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 115.406 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 128.5271 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 109.8713 calculate D2E/DX2 analytically ! ! A14 A(7,3,21) 111.0967 calculate D2E/DX2 analytically ! ! A15 A(10,3,21) 106.3637 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 115.406 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 128.5271 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 109.8713 calculate D2E/DX2 analytically ! ! A19 A(8,4,18) 111.0967 calculate D2E/DX2 analytically ! ! A20 A(11,4,18) 106.3637 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 101.6013 calculate D2E/DX2 analytically ! ! A22 A(10,9,17) 134.9599 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 100.0093 calculate D2E/DX2 analytically ! ! A24 A(13,9,17) 116.2797 calculate D2E/DX2 analytically ! ! A25 A(13,9,22) 112.134 calculate D2E/DX2 analytically ! ! A26 A(17,9,22) 87.9633 calculate D2E/DX2 analytically ! ! A27 A(2,10,9) 123.5263 calculate D2E/DX2 analytically ! ! A28 A(2,10,11) 92.4366 calculate D2E/DX2 analytically ! ! A29 A(2,10,14) 92.8857 calculate D2E/DX2 analytically ! ! A30 A(3,10,9) 88.6252 calculate D2E/DX2 analytically ! ! A31 A(3,10,11) 108.8755 calculate D2E/DX2 analytically ! ! A32 A(3,10,14) 103.6221 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 109.6214 calculate D2E/DX2 analytically ! ! A34 A(9,10,14) 108.5313 calculate D2E/DX2 analytically ! ! A35 A(11,10,14) 129.6539 calculate D2E/DX2 analytically ! ! A36 A(1,11,10) 92.4366 calculate D2E/DX2 analytically ! ! A37 A(1,11,12) 123.5263 calculate D2E/DX2 analytically ! ! A38 A(1,11,15) 92.8857 calculate D2E/DX2 analytically ! ! A39 A(4,11,10) 108.8755 calculate D2E/DX2 analytically ! ! A40 A(4,11,12) 88.6252 calculate D2E/DX2 analytically ! ! A41 A(4,11,15) 103.6221 calculate D2E/DX2 analytically ! ! A42 A(10,11,12) 109.6214 calculate D2E/DX2 analytically ! ! A43 A(10,11,15) 129.6539 calculate D2E/DX2 analytically ! ! A44 A(12,11,15) 108.5313 calculate D2E/DX2 analytically ! ! A45 A(11,12,13) 101.6013 calculate D2E/DX2 analytically ! ! A46 A(11,12,16) 134.9599 calculate D2E/DX2 analytically ! ! A47 A(13,12,16) 116.2797 calculate D2E/DX2 analytically ! ! A48 A(9,13,12) 99.3639 calculate D2E/DX2 analytically ! ! A49 A(4,18,19) 107.1334 calculate D2E/DX2 analytically ! ! A50 A(4,18,20) 105.08 calculate D2E/DX2 analytically ! ! A51 A(4,18,21) 110.3588 calculate D2E/DX2 analytically ! ! A52 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A53 A(19,18,21) 112.5263 calculate D2E/DX2 analytically ! ! A54 A(20,18,21) 111.9015 calculate D2E/DX2 analytically ! ! A55 A(3,21,18) 110.3588 calculate D2E/DX2 analytically ! ! A56 A(3,21,22) 107.1334 calculate D2E/DX2 analytically ! ! A57 A(3,21,23) 105.08 calculate D2E/DX2 analytically ! ! A58 A(18,21,22) 112.5263 calculate D2E/DX2 analytically ! ! A59 A(18,21,23) 111.9015 calculate D2E/DX2 analytically ! ! A60 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A61 A(9,22,21) 106.2916 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -178.7006 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 63.1951 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 178.7006 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,10) -118.1044 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -63.1951 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 118.1044 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 178.7734 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,18) 26.2089 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 0.0839 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,18) -152.4806 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,12) 115.555 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,15) -129.9174 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,10) 123.6308 calculate D2E/DX2 analytically ! ! D18 D(5,1,11,12) -120.8142 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,15) -6.2866 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -178.7734 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,21) -26.2089 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,7) -0.0839 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,21) 152.4806 calculate D2E/DX2 analytically ! ! D24 D(1,2,10,9) -115.555 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,10,14) 129.9174 calculate D2E/DX2 analytically ! ! D27 D(6,2,10,9) 120.8142 calculate D2E/DX2 analytically ! ! D28 D(6,2,10,11) -123.6308 calculate D2E/DX2 analytically ! ! D29 D(6,2,10,14) 6.2866 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) 71.1219 calculate D2E/DX2 analytically ! ! D31 D(7,3,10,11) -178.5873 calculate D2E/DX2 analytically ! ! D32 D(7,3,10,14) -37.6196 calculate D2E/DX2 analytically ! ! D33 D(21,3,10,9) -49.2104 calculate D2E/DX2 analytically ! ! D34 D(21,3,10,11) 61.0803 calculate D2E/DX2 analytically ! ! D35 D(21,3,10,14) -157.952 calculate D2E/DX2 analytically ! ! D36 D(2,3,21,18) 24.8989 calculate D2E/DX2 analytically ! ! D37 D(2,3,21,22) 147.7193 calculate D2E/DX2 analytically ! ! D38 D(2,3,21,23) -95.901 calculate D2E/DX2 analytically ! ! D39 D(7,3,21,18) 178.4058 calculate D2E/DX2 analytically ! ! D40 D(7,3,21,22) -58.7738 calculate D2E/DX2 analytically ! ! D41 D(7,3,21,23) 57.6059 calculate D2E/DX2 analytically ! ! D42 D(10,3,21,18) -62.0568 calculate D2E/DX2 analytically ! ! D43 D(10,3,21,22) 60.7636 calculate D2E/DX2 analytically ! ! D44 D(10,3,21,23) 177.1433 calculate D2E/DX2 analytically ! ! D45 D(8,4,11,10) 178.5873 calculate D2E/DX2 analytically ! ! D46 D(8,4,11,12) -71.1219 calculate D2E/DX2 analytically ! ! D47 D(8,4,11,15) 37.6196 calculate D2E/DX2 analytically ! ! D48 D(18,4,11,10) -61.0803 calculate D2E/DX2 analytically ! ! D49 D(18,4,11,12) 49.2104 calculate D2E/DX2 analytically ! ! D50 D(18,4,11,15) 157.952 calculate D2E/DX2 analytically ! ! D51 D(1,4,18,19) -147.7193 calculate D2E/DX2 analytically ! ! D52 D(1,4,18,20) 95.901 calculate D2E/DX2 analytically ! ! D53 D(1,4,18,21) -24.8989 calculate D2E/DX2 analytically ! ! D54 D(8,4,18,19) 58.7738 calculate D2E/DX2 analytically ! ! D55 D(8,4,18,20) -57.6059 calculate D2E/DX2 analytically ! ! D56 D(8,4,18,21) -178.4058 calculate D2E/DX2 analytically ! ! D57 D(11,4,18,19) -60.7636 calculate D2E/DX2 analytically ! ! D58 D(11,4,18,20) -177.1433 calculate D2E/DX2 analytically ! ! D59 D(11,4,18,21) 62.0568 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,2) 132.7811 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,3) 135.4751 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,11) 25.9026 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,14) -120.6134 calculate D2E/DX2 analytically ! ! D64 D(17,9,10,2) -79.6791 calculate D2E/DX2 analytically ! ! D65 D(17,9,10,3) -76.985 calculate D2E/DX2 analytically ! ! D66 D(17,9,10,11) 173.4425 calculate D2E/DX2 analytically ! ! D67 D(17,9,10,14) 26.9265 calculate D2E/DX2 analytically ! ! D68 D(22,9,10,2) 17.5159 calculate D2E/DX2 analytically ! ! D69 D(22,9,10,3) 20.2099 calculate D2E/DX2 analytically ! ! D70 D(22,9,10,11) -89.3626 calculate D2E/DX2 analytically ! ! D71 D(22,9,10,14) 124.1214 calculate D2E/DX2 analytically ! ! D72 D(10,9,13,12) -39.4902 calculate D2E/DX2 analytically ! ! D73 D(17,9,13,12) 165.5692 calculate D2E/DX2 analytically ! ! D74 D(22,9,13,12) 66.4749 calculate D2E/DX2 analytically ! ! D75 D(10,9,22,21) 4.9899 calculate D2E/DX2 analytically ! ! D76 D(13,9,22,21) -102.0024 calculate D2E/DX2 analytically ! ! D77 D(17,9,22,21) 140.3641 calculate D2E/DX2 analytically ! ! D78 D(2,10,11,1) 0.0 calculate D2E/DX2 analytically ! ! D79 D(2,10,11,4) -31.5687 calculate D2E/DX2 analytically ! ! D80 D(2,10,11,12) -127.0182 calculate D2E/DX2 analytically ! ! D81 D(2,10,11,15) 95.7805 calculate D2E/DX2 analytically ! ! D82 D(3,10,11,1) 31.5687 calculate D2E/DX2 analytically ! ! D83 D(3,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D84 D(3,10,11,12) -95.4495 calculate D2E/DX2 analytically ! ! D85 D(3,10,11,15) 127.3492 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,1) 127.0182 calculate D2E/DX2 analytically ! ! D87 D(9,10,11,4) 95.4495 calculate D2E/DX2 analytically ! ! D88 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D89 D(9,10,11,15) -137.2012 calculate D2E/DX2 analytically ! ! D90 D(14,10,11,1) -95.7805 calculate D2E/DX2 analytically ! ! D91 D(14,10,11,4) -127.3492 calculate D2E/DX2 analytically ! ! D92 D(14,10,11,12) 137.2012 calculate D2E/DX2 analytically ! ! D93 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D94 D(1,11,12,13) -132.7811 calculate D2E/DX2 analytically ! ! D95 D(1,11,12,16) 79.6791 calculate D2E/DX2 analytically ! ! D96 D(4,11,12,13) -135.4751 calculate D2E/DX2 analytically ! ! D97 D(4,11,12,16) 76.985 calculate D2E/DX2 analytically ! ! D98 D(10,11,12,13) -25.9026 calculate D2E/DX2 analytically ! ! D99 D(10,11,12,16) -173.4425 calculate D2E/DX2 analytically ! ! D100 D(15,11,12,13) 120.6134 calculate D2E/DX2 analytically ! ! D101 D(15,11,12,16) -26.9265 calculate D2E/DX2 analytically ! ! D102 D(11,12,13,9) 39.4902 calculate D2E/DX2 analytically ! ! D103 D(16,12,13,9) -165.5692 calculate D2E/DX2 analytically ! ! D104 D(4,18,21,3) 0.0 calculate D2E/DX2 analytically ! ! D105 D(4,18,21,22) -119.6096 calculate D2E/DX2 analytically ! ! D106 D(4,18,21,23) 116.6329 calculate D2E/DX2 analytically ! ! D107 D(19,18,21,3) 119.6096 calculate D2E/DX2 analytically ! ! D108 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D109 D(19,18,21,23) -123.7575 calculate D2E/DX2 analytically ! ! D110 D(20,18,21,3) -116.6329 calculate D2E/DX2 analytically ! ! D111 D(20,18,21,22) 123.7575 calculate D2E/DX2 analytically ! ! D112 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D113 D(3,21,22,9) -41.5677 calculate D2E/DX2 analytically ! ! D114 D(18,21,22,9) 79.8977 calculate D2E/DX2 analytically ! ! D115 D(23,21,22,9) -155.0058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929263 -0.807299 0.762940 2 6 0 -1.929263 -0.807299 -0.762940 3 6 0 -1.287618 0.152684 -1.342473 4 6 0 -1.287618 0.152684 1.342473 5 1 0 -2.457264 -1.559742 1.321198 6 1 0 -2.457264 -1.559742 -1.321198 7 1 0 -1.317848 0.144877 -2.417477 8 1 0 -1.317848 0.144877 2.417477 9 6 0 1.227667 -0.062635 -1.170104 10 6 0 0.252547 -1.073396 -0.669410 11 6 0 0.252547 -1.073396 0.669410 12 6 0 1.227667 -0.062635 1.170104 13 8 0 2.217390 0.017426 0.000000 14 1 0 0.235674 -1.897476 -1.352599 15 1 0 0.235674 -1.897476 1.352599 16 8 0 1.632791 0.224987 2.192575 17 8 0 1.632791 0.224987 -2.192575 18 6 0 -1.017615 1.408525 0.865808 19 1 0 -0.074871 1.705334 1.275734 20 1 0 -1.791683 2.030152 1.264931 21 6 0 -1.017615 1.408525 -0.865808 22 1 0 -0.074871 1.705334 -1.275734 23 1 0 -1.791683 2.030152 -1.264931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525879 0.000000 3 C 2.401257 1.291950 0.000000 4 C 1.291950 2.401257 2.684946 0.000000 5 H 1.075457 2.277846 3.375739 2.073867 0.000000 6 H 2.277846 1.075457 2.073867 3.375739 2.642396 7 H 3.375725 2.004485 1.075457 3.760079 4.263998 8 H 2.004485 3.375725 3.760079 1.075457 2.325042 9 C 3.775896 3.269024 2.530362 3.561750 4.693254 10 C 2.623496 2.199967 2.080479 2.814792 3.397371 11 C 2.199967 2.623496 2.814792 2.080479 2.829211 12 C 3.269024 3.775896 3.561750 2.530362 3.980311 13 O 4.296159 4.296159 3.755743 3.755743 5.107388 14 H 3.217288 2.494622 2.554149 3.713083 3.809877 15 H 2.494622 3.217288 3.713083 2.554149 2.714215 16 O 3.974632 4.742247 4.585911 3.042480 4.546768 17 O 4.742247 3.974632 3.042480 4.585911 5.679824 18 C 2.398241 2.897205 2.554711 1.370127 3.330252 19 H 3.164657 3.729381 3.276658 1.971277 4.042101 20 H 2.884796 3.490317 3.252310 1.945503 3.651506 21 C 2.897205 2.398241 1.370127 2.554711 3.958055 22 H 3.729381 3.164657 1.971277 3.276658 4.804224 23 H 3.490317 2.884796 1.945503 3.252310 4.474192 6 7 8 9 10 6 H 0.000000 7 H 2.325042 0.000000 8 H 4.263998 4.834954 0.000000 9 C 3.980311 2.842296 4.403799 0.000000 10 C 2.829211 2.646899 3.671403 1.491037 0.000000 11 C 3.397371 3.671403 2.646899 2.314370 1.338819 12 C 4.693254 4.403799 2.842296 2.340209 2.314370 13 O 5.107388 4.284664 4.284664 1.534635 2.344911 14 H 2.714215 2.778237 4.560494 2.093800 1.070579 15 H 3.809877 4.560494 2.778237 3.273336 2.183555 16 O 5.679824 5.474054 2.960282 3.399186 3.432467 17 O 4.546768 2.960282 5.474054 1.136793 2.431235 18 C 3.958055 3.530851 2.023517 3.369057 3.182788 19 H 4.804224 4.197597 2.298607 3.287011 3.407657 20 H 4.474192 4.164001 2.259898 4.407451 4.189578 21 C 3.330252 2.023517 3.530851 2.701517 2.794963 22 H 4.042101 2.298607 4.197597 2.198516 2.862896 23 H 3.651506 2.259898 4.164001 3.674945 3.763712 11 12 13 14 15 11 C 0.000000 12 C 1.491037 0.000000 13 O 2.344911 1.534635 0.000000 14 H 2.183555 3.273336 3.069784 0.000000 15 H 1.070579 2.093800 3.069784 2.705198 0.000000 16 O 2.431235 1.136793 2.278645 4.361771 2.676256 17 O 3.432467 3.399186 2.278645 2.676256 4.361771 18 C 2.794963 2.701517 3.626297 4.173932 3.568941 19 H 2.862896 2.198516 3.119453 4.470437 3.616985 20 H 3.763712 3.674945 4.660877 5.136915 4.420873 21 C 3.182788 3.369057 3.626297 3.568941 4.173932 22 H 3.407657 3.287011 3.119453 3.616985 4.470437 23 H 4.189578 4.407451 4.660877 4.420873 5.136915 16 17 18 19 20 16 O 0.000000 17 O 4.385151 0.000000 18 C 3.191507 4.216529 0.000000 19 H 2.438879 4.139650 1.070000 0.000000 20 H 3.980724 5.190374 1.070000 1.747303 0.000000 21 C 4.216529 3.191507 1.731617 2.358615 2.350671 22 H 4.139650 2.438879 2.358615 2.551468 3.083493 23 H 5.190374 3.980724 2.350671 3.083493 2.529862 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807287 -1.929273 0.762940 2 6 0 0.807287 -1.929273 -0.762940 3 6 0 -0.152692 -1.287621 -1.342473 4 6 0 -0.152692 -1.287621 1.342473 5 1 0 1.559726 -2.457278 1.321198 6 1 0 1.559726 -2.457278 -1.321198 7 1 0 -0.144886 -1.317852 -2.417477 8 1 0 -0.144886 -1.317852 2.417477 9 6 0 0.062643 1.227662 -1.170104 10 6 0 1.073398 0.252536 -0.669410 11 6 0 1.073398 0.252536 0.669410 12 6 0 0.062643 1.227662 1.170104 13 8 0 -0.017411 2.217385 0.000000 14 1 0 1.897478 0.235657 -1.352599 15 1 0 1.897478 0.235657 1.352599 16 8 0 -0.224976 1.632788 2.192575 17 8 0 -0.224976 1.632788 -2.192575 18 6 0 -1.408531 -1.017610 0.865808 19 1 0 -1.705334 -0.074864 1.275734 20 1 0 -2.030163 -1.791674 1.264931 21 6 0 -1.408531 -1.017610 -0.865808 22 1 0 -1.705334 -0.074864 -1.275734 23 1 0 -2.030163 -1.791674 -1.264931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100336 1.0173051 0.7483324 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 480.9281051675 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=5.45D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.188439432095 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0040 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=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.31D-02 Max=1.02D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.79D-03 Max=3.62D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=5.98D-04 Max=5.71D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.21D-04 Max=1.82D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.53D-05 Max=2.78D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=5.02D-06 Max=5.64D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.19D-06 Max=1.31D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 36 RMS=2.87D-07 Max=3.80D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 18 RMS=5.88D-08 Max=5.90D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=1.69D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=1.78D-08 NDo= 39 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 -- -1.60058 -1.52574 -1.50352 -1.35351 -1.28486 Alpha occ. eigenvalues -- -1.22053 -1.15952 -0.97653 -0.95154 -0.83632 Alpha occ. eigenvalues -- -0.80710 -0.77475 -0.69745 -0.66847 -0.65704 Alpha occ. eigenvalues -- -0.64918 -0.64357 -0.63178 -0.58842 -0.57654 Alpha occ. eigenvalues -- -0.57152 -0.55515 -0.54187 -0.53725 -0.50987 Alpha occ. eigenvalues -- -0.50797 -0.48437 -0.48436 -0.44281 -0.42128 Alpha occ. eigenvalues -- -0.41689 -0.41344 -0.36905 -0.32690 Alpha virt. eigenvalues -- -0.00866 -0.00498 0.03168 0.03616 0.05031 Alpha virt. eigenvalues -- 0.07755 0.09068 0.11218 0.11797 0.12590 Alpha virt. eigenvalues -- 0.12776 0.13555 0.13950 0.14046 0.15321 Alpha virt. eigenvalues -- 0.15373 0.15852 0.15866 0.16051 0.16425 Alpha virt. eigenvalues -- 0.16479 0.16712 0.18189 0.18355 0.18862 Alpha virt. eigenvalues -- 0.19397 0.23003 0.23396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139290 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083491 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856928 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.879720 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879720 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.668130 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.207827 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207827 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.668130 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.379599 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835392 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835392 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.212575 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.212575 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146054 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.893020 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.887774 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.146054 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.893020 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.887774 Mulliken charges: 1 1 C -0.139290 2 C -0.139290 3 C -0.083491 4 C -0.083491 5 H 0.143072 6 H 0.143072 7 H 0.120280 8 H 0.120280 9 C 0.331870 10 C -0.207827 11 C -0.207827 12 C 0.331870 13 O -0.379599 14 H 0.164608 15 H 0.164608 16 O -0.212575 17 O -0.212575 18 C -0.146054 19 H 0.106980 20 H 0.112226 21 C -0.146054 22 H 0.106980 23 H 0.112226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003782 2 C 0.003782 3 C 0.036789 4 C 0.036789 9 C 0.331870 10 C -0.043219 11 C -0.043219 12 C 0.331870 13 O -0.379599 16 O -0.212575 17 O -0.212575 18 C 0.073152 21 C 0.073152 APT charges: 1 1 C -0.139290 2 C -0.139290 3 C -0.083491 4 C -0.083491 5 H 0.143072 6 H 0.143072 7 H 0.120280 8 H 0.120280 9 C 0.331870 10 C -0.207827 11 C -0.207827 12 C 0.331870 13 O -0.379599 14 H 0.164608 15 H 0.164608 16 O -0.212575 17 O -0.212575 18 C -0.146054 19 H 0.106980 20 H 0.112226 21 C -0.146054 22 H 0.106980 23 H 0.112226 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003782 2 C 0.003782 3 C 0.036789 4 C 0.036789 9 C 0.331870 10 C -0.043219 11 C -0.043219 12 C 0.331870 13 O -0.379599 16 O -0.212575 17 O -0.212575 18 C 0.073152 21 C 0.073152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8341 Y= -5.5401 Z= 0.0000 Tot= 5.6025 N-N= 4.809281051675D+02 E-N=-8.624388334176D+02 KE=-4.766109354094D+01 Symmetry A' KE=-2.856499750485D+01 Symmetry A" KE=-1.909609603609D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.693 -13.512 62.068 0.000 0.000 113.030 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.097012641 -0.068625323 -0.121048434 2 6 -0.097012641 -0.068625323 0.121048434 3 6 -0.020896408 -0.016243176 -0.085089973 4 6 -0.020896408 -0.016243176 0.085089973 5 1 -0.005085468 -0.018696796 0.000733195 6 1 -0.005085468 -0.018696796 -0.000733195 7 1 0.009236678 -0.005672046 -0.036643946 8 1 0.009236678 -0.005672046 0.036643946 9 6 0.015605087 -0.092044193 0.209800231 10 6 0.059625268 -0.004113405 -0.043936569 11 6 0.059625268 -0.004113405 0.043936569 12 6 0.015605087 -0.092044193 -0.209800231 13 8 -0.089324141 0.037754274 0.000000000 14 1 -0.016665522 -0.019933041 -0.010761554 15 1 -0.016665522 -0.019933041 0.010761554 16 8 0.068340570 0.069308760 0.178941316 17 8 0.068340570 0.069308760 -0.178941316 18 6 0.024380528 0.075202523 -0.125968048 19 1 0.033422055 0.028012297 -0.000034684 20 1 -0.026288079 0.033927264 0.000051024 21 6 0.024380528 0.075202523 0.125968048 22 1 0.033422055 0.028012297 0.000034684 23 1 -0.026288079 0.033927264 -0.000051024 ------------------------------------------------------------------- Cartesian Forces: Max 0.209800231 RMS 0.070120742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.202836744 RMS 0.030314818 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03173 0.00130 0.00279 0.00546 0.00805 Eigenvalues --- 0.00993 0.01117 0.01220 0.01384 0.01543 Eigenvalues --- 0.01582 0.01982 0.02189 0.02242 0.02335 Eigenvalues --- 0.02631 0.02964 0.03144 0.03270 0.03357 Eigenvalues --- 0.03492 0.03634 0.03754 0.04109 0.04217 Eigenvalues --- 0.04297 0.04568 0.04999 0.05366 0.05686 Eigenvalues --- 0.06385 0.06981 0.07396 0.07838 0.08592 Eigenvalues --- 0.09431 0.10635 0.11719 0.12363 0.13136 Eigenvalues --- 0.15648 0.18153 0.20510 0.25008 0.33729 Eigenvalues --- 0.37939 0.39576 0.39866 0.40110 0.40311 Eigenvalues --- 0.40347 0.40671 0.41570 0.41842 0.42954 Eigenvalues --- 0.46293 0.55292 0.60248 0.65548 0.72040 Eigenvalues --- 0.83061 1.61705 1.63032 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D11 1 0.40636 0.37817 0.20317 -0.20105 -0.16760 D21 D36 D37 D80 D53 1 0.16759 -0.15820 -0.15675 0.15255 0.15219 RFO step: Lambda0=3.469694632D-04 Lambda=-2.13464360D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.02495187 RMS(Int)= 0.00040164 Iteration 2 RMS(Cart)= 0.00036197 RMS(Int)= 0.00014718 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014718 ClnCor: largest displacement from symmetrization is 3.05D-02 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88349 -0.04790 0.00000 -0.06399 -0.06119 2.82231 R2 2.44143 0.10732 0.00000 0.05352 0.05096 2.49239 R3 2.03232 0.01596 0.00000 0.01295 0.01295 2.04527 R4 4.15734 0.05915 0.00000 0.07924 0.07555 4.23289 R5 2.44143 0.10167 0.00000 0.05251 0.05096 2.49239 R6 2.03232 0.01596 0.00000 0.01309 0.01295 2.04527 R7 4.15734 0.05412 0.00000 0.07659 0.07555 4.23289 R8 2.03232 0.03641 0.00000 0.02228 0.02228 2.05460 R9 3.93154 0.02214 0.00000 0.05499 0.05523 3.98676 R10 2.58917 0.12345 0.00000 0.07002 0.07547 2.66464 R11 2.03232 0.03641 0.00000 0.02210 0.02228 2.05460 R12 3.93154 0.03422 0.00000 0.06303 0.05523 3.98676 R13 2.58917 0.14636 0.00000 0.07297 0.07547 2.66464 R14 2.81765 0.03341 0.00000 0.01451 0.01430 2.83195 R15 2.90004 -0.03943 0.00000 -0.07047 -0.07121 2.82883 R16 2.14823 0.20284 0.00000 0.05995 0.06273 2.21096 R17 4.15459 0.03539 0.00000 0.03954 0.06659 4.22118 R18 2.53000 0.03246 0.00000 0.02314 0.02143 2.55143 R19 2.02310 0.02247 0.00000 0.01573 0.01573 2.03883 R20 2.81765 0.02069 0.00000 0.00923 0.01430 2.83195 R21 2.02310 0.02247 0.00000 0.01583 0.01573 2.03883 R22 2.90004 -0.04116 0.00000 -0.07041 -0.07121 2.82883 R23 2.14823 0.20284 0.00000 0.05995 0.06273 2.21096 R24 2.02201 0.03720 0.00000 0.02996 0.02996 2.05197 R25 2.02201 0.03875 0.00000 0.03039 0.03039 2.05240 R26 3.27228 -0.06890 0.00000 -0.13033 -0.13118 3.14110 R27 2.02201 0.03680 0.00000 0.03166 0.02996 2.05197 R28 2.02201 0.03875 0.00000 0.03038 0.03039 2.05240 A1 2.03596 0.00080 0.00000 0.00550 0.00550 2.04146 A2 2.11658 -0.00535 0.00000 -0.00440 -0.00408 2.11250 A3 1.52827 0.01029 0.00000 0.01155 0.01052 1.53879 A4 2.13041 0.00463 0.00000 -0.00105 -0.00134 2.12906 A5 2.00903 0.00247 0.00000 -0.00605 -0.00473 2.00431 A6 2.03596 0.00294 0.00000 0.00613 0.00550 2.04146 A7 2.11658 -0.00360 0.00000 -0.00280 -0.00408 2.11250 A8 1.52827 0.01022 0.00000 0.01102 0.01052 1.53879 A9 2.13041 0.00080 0.00000 -0.00325 -0.00134 2.12906 A10 2.00903 0.00313 0.00000 -0.00499 -0.00473 2.00431 A11 2.01421 0.00598 0.00000 0.01188 0.01106 2.02528 A12 2.24322 -0.00589 0.00000 -0.02025 -0.01920 2.22402 A13 1.91762 -0.00380 0.00000 -0.01017 -0.01004 1.90758 A14 1.93900 0.00458 0.00000 0.01494 0.01416 1.95316 A15 1.85640 -0.00612 0.00000 -0.01355 -0.01216 1.84423 A16 2.01421 0.00336 0.00000 0.01002 0.01106 2.02528 A17 2.24322 -0.00461 0.00000 -0.01923 -0.01920 2.22402 A18 1.91762 -0.00340 0.00000 -0.01004 -0.01004 1.90758 A19 1.93900 0.00572 0.00000 0.01551 0.01416 1.95316 A20 1.85640 -0.00339 0.00000 -0.01140 -0.01216 1.84423 A21 1.77328 0.00066 0.00000 0.01429 0.01407 1.78735 A22 2.35549 0.00644 0.00000 0.00592 0.00047 2.35596 A23 1.74549 0.01642 0.00000 0.00450 0.00616 1.75165 A24 2.02946 -0.00017 0.00000 -0.00265 -0.00525 2.02421 A25 1.95711 -0.01953 0.00000 -0.03174 -0.03449 1.92262 A26 1.53525 -0.01176 0.00000 -0.01015 0.00323 1.53848 A27 2.15594 0.02105 0.00000 0.01033 0.00981 2.16575 A28 1.61332 -0.00823 0.00000 -0.00994 -0.01052 1.60280 A29 1.62116 -0.00754 0.00000 -0.00392 -0.00442 1.61674 A30 1.54680 0.00201 0.00000 0.00856 0.00856 1.55536 A31 1.90024 0.00400 0.00000 -0.00421 -0.00638 1.89386 A32 1.80855 -0.00367 0.00000 -0.00701 -0.00714 1.80141 A33 1.91325 -0.01236 0.00000 -0.01628 -0.01719 1.89607 A34 1.89423 0.01056 0.00000 0.01689 0.01693 1.91116 A35 2.26289 0.00053 0.00000 0.00363 0.00586 2.26875 A36 1.61332 -0.01228 0.00000 -0.01263 -0.01052 1.60280 A37 2.15594 0.02420 0.00000 0.01249 0.00981 2.16575 A38 1.62116 -0.00355 0.00000 -0.00115 -0.00442 1.61674 A39 1.90024 -0.00311 0.00000 -0.00987 -0.00638 1.89386 A40 1.54680 0.00455 0.00000 0.01096 0.00856 1.55536 A41 1.80855 0.00309 0.00000 -0.00226 -0.00714 1.80141 A42 1.91325 -0.01026 0.00000 -0.01579 -0.01719 1.89607 A43 2.26289 0.00169 0.00000 0.00510 0.00586 2.26875 A44 1.89423 0.00578 0.00000 0.01393 0.01693 1.91116 A45 1.77328 0.00569 0.00000 0.01671 0.01407 1.78735 A46 2.35549 0.01049 0.00000 0.00865 0.00047 2.35596 A47 2.02946 -0.00493 0.00000 -0.00455 -0.00525 2.02421 A48 1.73423 0.02772 0.00000 0.02847 0.02624 1.76047 A49 1.86983 0.00933 0.00000 0.00713 0.00732 1.87716 A50 1.83399 0.01550 0.00000 0.00803 0.00899 1.84298 A51 1.92612 -0.00219 0.00000 0.01675 0.01760 1.94372 A52 1.91063 -0.00024 0.00000 0.00083 0.00056 1.91119 A53 1.96396 -0.00947 0.00000 -0.01419 -0.01436 1.94960 A54 1.95305 -0.01038 0.00000 -0.01597 -0.01777 1.93528 A55 1.92612 0.01415 0.00000 0.02013 0.01760 1.94372 A56 1.86983 -0.00813 0.00000 -0.00362 0.00732 1.87716 A57 1.83399 0.00680 0.00000 0.00427 0.00899 1.84298 A58 1.96396 -0.00812 0.00000 -0.01071 -0.01436 1.94960 A59 1.95305 -0.01373 0.00000 -0.01536 -0.01777 1.93528 A60 1.91063 0.01036 0.00000 0.00691 0.00056 1.91119 A61 1.85514 -0.00003 0.00000 0.00627 -0.00579 1.84935 D1 0.00000 0.00275 0.00000 0.00190 0.00000 0.00000 D2 -3.11891 -0.00402 0.00000 -0.00221 -0.00370 -3.12262 D3 1.10296 -0.01359 0.00000 -0.00278 -0.00388 1.09908 D4 3.11891 0.00679 0.00000 0.00413 0.00370 3.12262 D5 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 D6 -2.06131 -0.00955 0.00000 -0.00055 -0.00018 -2.06149 D7 -1.10296 0.01514 0.00000 0.00333 0.00388 -1.09908 D8 2.06131 0.00837 0.00000 -0.00078 0.00018 2.06149 D9 0.00000 -0.00121 0.00000 -0.00135 0.00000 0.00000 D10 3.12018 0.00345 0.00000 0.00290 0.00461 3.12480 D11 0.45743 -0.01000 0.00000 -0.01870 -0.01604 0.44139 D12 0.00147 -0.00049 0.00000 0.00069 0.00091 0.00237 D13 -2.66129 -0.01393 0.00000 -0.02090 -0.01974 -2.68103 D14 0.00000 0.00198 0.00000 0.00221 0.00000 0.00000 D15 2.01681 -0.01135 0.00000 -0.02257 -0.02605 1.99076 D16 -2.26749 0.00187 0.00000 -0.00153 -0.00450 -2.27199 D17 2.15777 0.00206 0.00000 0.00181 -0.00026 2.15751 D18 -2.10861 -0.01127 0.00000 -0.02297 -0.02631 -2.13492 D19 -0.10972 0.00195 0.00000 -0.00193 -0.00476 -0.11448 D20 -3.12018 -0.00588 0.00000 -0.00490 -0.00461 -3.12480 D21 -0.45743 0.00793 0.00000 0.01739 0.01604 -0.44139 D22 -0.00147 0.00089 0.00000 -0.00075 -0.00091 -0.00237 D23 2.66129 0.01470 0.00000 0.02153 0.01974 2.68103 D24 -2.01681 0.01603 0.00000 0.02636 0.02605 -1.99076 D25 0.00000 0.00198 0.00000 0.00221 0.00000 0.00000 D26 2.26749 0.00094 0.00000 0.00447 0.00450 2.27199 D27 2.10861 0.01383 0.00000 0.02494 0.02631 2.13492 D28 -2.15777 -0.00022 0.00000 0.00080 0.00026 -2.15751 D29 0.10972 -0.00126 0.00000 0.00305 0.00476 0.11448 D30 1.24131 0.00901 0.00000 0.00942 0.00949 1.25080 D31 -3.11694 -0.00300 0.00000 -0.00523 -0.00636 -3.12330 D32 -0.65659 -0.00216 0.00000 -0.00970 -0.00961 -0.66619 D33 -0.85888 0.00924 0.00000 0.00514 0.00513 -0.85375 D34 1.06605 -0.00276 0.00000 -0.00952 -0.01072 1.05533 D35 -2.75678 -0.00193 0.00000 -0.01399 -0.01397 -2.77075 D36 0.43457 -0.00892 0.00000 -0.01614 -0.01338 0.42119 D37 2.57819 -0.01551 0.00000 -0.01939 -0.01547 2.56272 D38 -1.67379 -0.00414 0.00000 -0.01111 -0.00706 -1.68085 D39 3.11377 0.00488 0.00000 0.00520 0.00634 3.12011 D40 -1.02580 -0.00171 0.00000 0.00195 0.00425 -1.02154 D41 1.00541 0.00966 0.00000 0.01022 0.01266 1.01807 D42 -1.08310 -0.00090 0.00000 -0.00703 -0.00544 -1.08854 D43 1.06052 -0.00749 0.00000 -0.01029 -0.00753 1.05299 D44 3.09173 0.00388 0.00000 -0.00201 0.00087 3.09261 D45 3.11694 0.00358 0.00000 0.00651 0.00636 3.12330 D46 -1.24131 -0.00601 0.00000 -0.00735 -0.00949 -1.25080 D47 0.65659 0.00124 0.00000 0.00959 0.00961 0.66619 D48 -1.06605 0.00655 0.00000 0.01282 0.01072 -1.05533 D49 0.85888 -0.00304 0.00000 -0.00105 -0.00513 0.85375 D50 2.75678 0.00421 0.00000 0.01590 0.01397 2.77075 D51 -2.57819 0.01378 0.00000 0.01692 0.01547 -2.56272 D52 1.67379 0.00242 0.00000 0.00890 0.00706 1.68085 D53 -0.43457 0.00680 0.00000 0.01424 0.01338 -0.42119 D54 1.02580 0.00117 0.00000 -0.00320 -0.00425 1.02154 D55 -1.00541 -0.01019 0.00000 -0.01122 -0.01266 -1.01807 D56 -3.11377 -0.00580 0.00000 -0.00588 -0.00634 -3.12011 D57 -1.06052 0.00417 0.00000 0.00726 0.00753 -1.05299 D58 -3.09173 -0.00719 0.00000 -0.00076 -0.00087 -3.09261 D59 1.08310 -0.00281 0.00000 0.00457 0.00544 1.08854 D60 2.31747 -0.01886 0.00000 -0.04096 -0.04008 2.27738 D61 2.36449 -0.00634 0.00000 -0.02360 -0.02330 2.34119 D62 0.45209 -0.01010 0.00000 -0.02063 -0.01786 0.43423 D63 -2.10510 -0.00892 0.00000 -0.02711 -0.02677 -2.13187 D64 -1.39066 -0.00525 0.00000 -0.00459 -0.02064 -1.41130 D65 -1.34364 0.00727 0.00000 0.01276 -0.00385 -1.34749 D66 3.02714 0.00351 0.00000 0.01573 0.00158 3.02872 D67 0.46996 0.00469 0.00000 0.00925 -0.00733 0.46263 D68 0.30571 -0.00341 0.00000 -0.01283 -0.00947 0.29624 D69 0.35273 0.00911 0.00000 0.00453 0.00732 0.36005 D70 -1.55967 0.00535 0.00000 0.00750 0.01276 -1.54692 D71 2.16633 0.00653 0.00000 0.00102 0.00384 2.17017 D72 -0.68923 0.00462 0.00000 0.01981 0.01301 -0.67622 D73 2.88973 -0.00843 0.00000 -0.01030 -0.00269 2.88704 D74 1.16021 0.01703 0.00000 0.02131 0.01498 1.17519 D75 0.08709 0.00515 0.00000 0.00166 -0.00535 0.08174 D76 -1.78028 0.00257 0.00000 -0.00674 -0.01326 -1.79354 D77 2.44981 0.01131 0.00000 0.00611 -0.00333 2.44649 D78 0.00000 -0.00137 0.00000 -0.00154 0.00000 0.00000 D79 -0.55098 -0.01900 0.00000 -0.00173 0.00012 -0.55086 D80 -2.21689 -0.01904 0.00000 -0.00426 -0.00065 -2.21753 D81 1.67169 -0.01608 0.00000 -0.01297 -0.01395 1.65774 D82 0.55098 0.01490 0.00000 -0.00193 -0.00012 0.55086 D83 0.00000 -0.00273 0.00000 -0.00213 0.00000 0.00000 D84 -1.66591 -0.00276 0.00000 -0.00466 -0.00077 -1.66668 D85 2.22266 0.00020 0.00000 -0.01337 -0.01407 2.20860 D86 2.21689 0.01406 0.00000 -0.00008 0.00065 2.21753 D87 1.66591 -0.00357 0.00000 -0.00028 0.00077 1.66668 D88 0.00000 -0.00360 0.00000 -0.00281 0.00000 0.00000 D89 -2.39461 -0.00065 0.00000 -0.01152 -0.01330 -2.40791 D90 -1.67169 0.01529 0.00000 0.01145 0.01395 -1.65774 D91 -2.22266 -0.00234 0.00000 0.01125 0.01407 -2.20860 D92 2.39461 -0.00237 0.00000 0.00873 0.01330 2.40791 D93 0.00000 0.00058 0.00000 0.00002 0.00000 0.00000 D94 -2.31747 0.02570 0.00000 0.04713 0.04008 -2.27738 D95 1.39066 0.00466 0.00000 0.00473 0.02064 1.41130 D96 -2.36449 0.01771 0.00000 0.03294 0.02330 -2.34119 D97 1.34364 -0.00333 0.00000 -0.00947 0.00385 1.34749 D98 -0.45209 0.01503 0.00000 0.02486 0.01786 -0.43423 D99 -3.02714 -0.00600 0.00000 -0.01754 -0.00158 -3.02872 D100 2.10510 0.01257 0.00000 0.03079 0.02677 2.13187 D101 -0.46996 -0.00847 0.00000 -0.01161 0.00733 -0.46263 D102 0.68923 -0.00445 0.00000 -0.02032 -0.01301 0.67622 D103 -2.88973 0.01704 0.00000 0.01594 0.00269 -2.88704 D104 0.00000 0.00206 0.00000 0.00157 0.00000 0.00000 D105 -2.08758 0.00802 0.00000 -0.00059 -0.01176 -2.09934 D106 2.03563 0.01103 0.00000 0.01020 0.01119 2.04681 D107 2.08758 0.00611 0.00000 0.01275 0.01176 2.09934 D108 0.00000 0.01207 0.00000 0.01059 0.00000 0.00000 D109 -2.15998 0.01509 0.00000 0.02138 0.02295 -2.13703 D110 -2.03563 -0.00939 0.00000 -0.00921 -0.01119 -2.04681 D111 2.15998 -0.00342 0.00000 -0.01137 -0.02295 2.13703 D112 0.00000 -0.00041 0.00000 -0.00058 0.00000 0.00000 D113 -0.72549 0.00900 0.00000 -0.00046 0.00452 -0.72097 D114 1.39448 0.01614 0.00000 0.01558 0.02245 1.41693 D115 -2.70536 0.00021 0.00000 -0.00695 -0.01013 -2.71549 Item Value Threshold Converged? Maximum Force 0.202837 0.000450 NO RMS Force 0.030315 0.000300 NO Maximum Displacement 0.089535 0.001800 NO RMS Displacement 0.025358 0.001200 NO Predicted change in Energy=-9.311541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956809 -0.829956 0.746750 2 6 0 -1.956809 -0.829956 -0.746750 3 6 0 -1.302942 0.146913 -1.344849 4 6 0 -1.302942 0.146913 1.344849 5 1 0 -2.487175 -1.590680 1.304784 6 1 0 -2.487175 -1.590680 -1.304784 7 1 0 -1.326328 0.141471 -2.431829 8 1 0 -1.326328 0.141471 2.431829 9 6 0 1.249683 -0.069341 -1.153980 10 6 0 0.266386 -1.093841 -0.675079 11 6 0 0.266386 -1.093841 0.675079 12 6 0 1.249683 -0.069341 1.153980 13 8 0 2.197965 0.030423 0.000000 14 1 0 0.240600 -1.920052 -1.368435 15 1 0 0.240600 -1.920052 1.368435 16 8 0 1.677681 0.241997 2.197418 17 8 0 1.677681 0.241997 -2.197418 18 6 0 -1.020233 1.429264 0.831100 19 1 0 -0.059926 1.738526 1.232658 20 1 0 -1.800896 2.077531 1.218255 21 6 0 -1.020233 1.429264 -0.831100 22 1 0 -0.059926 1.738526 -1.232658 23 1 0 -1.800896 2.077531 -1.218255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493500 0.000000 3 C 2.399291 1.318915 0.000000 4 C 1.318915 2.399291 2.689697 0.000000 5 H 1.082309 2.251395 3.382631 2.103151 0.000000 6 H 2.251395 1.082309 2.103151 3.382631 2.609568 7 H 3.382978 2.044668 1.087245 3.776754 4.279041 8 H 2.044668 3.382978 3.776754 1.087245 2.370263 9 C 3.804326 3.320536 2.568870 3.578660 4.724839 10 C 2.652137 2.239948 2.109705 2.842951 3.427653 11 C 2.239948 2.652137 2.842951 2.109705 2.868009 12 C 3.320536 3.804326 3.578660 2.568870 4.037490 13 O 4.308135 4.308135 3.752138 3.752138 5.126497 14 H 3.238969 2.530495 2.579810 3.743898 3.833451 15 H 2.530495 3.238969 3.743898 2.579810 2.748325 16 O 4.057467 4.798617 4.630422 3.101617 4.636974 17 O 4.798617 4.057467 3.101617 4.630422 5.741964 18 C 2.447114 2.910474 2.541477 1.410066 3.390628 19 H 3.229763 3.756770 3.274425 2.022599 4.120723 20 H 2.949595 3.512696 3.247268 1.997817 3.732860 21 C 2.910474 2.447114 1.410066 2.541477 3.979194 22 H 3.756770 3.229763 2.022599 3.274425 4.838777 23 H 3.512696 2.949595 1.997817 3.247268 4.504718 6 7 8 9 10 6 H 0.000000 7 H 2.370263 0.000000 8 H 4.279041 4.863658 0.000000 9 C 4.037490 2.883258 4.420216 0.000000 10 C 2.868009 2.673744 3.703460 1.498606 0.000000 11 C 3.427653 3.703460 2.673744 2.315584 1.350158 12 C 4.724839 4.420216 2.883258 2.307961 2.315584 13 O 5.126497 4.283313 4.283313 1.496951 2.334673 14 H 2.748325 2.799277 4.598603 2.118813 1.078903 15 H 3.833451 4.598603 2.799277 3.287242 2.204368 16 O 5.741964 5.519429 3.014818 3.392931 3.468062 17 O 4.636974 3.014818 5.519429 1.169989 2.468549 18 C 3.979194 3.521195 2.077122 3.367326 3.207807 19 H 4.838777 4.193187 2.364819 3.267951 3.430488 20 H 4.504718 4.158925 2.333732 4.420701 4.232727 21 C 3.390628 2.077122 3.521195 2.739085 2.836511 22 H 4.120723 2.364819 4.193187 2.233753 2.905113 23 H 3.732860 2.333732 4.158925 3.730848 3.824435 11 12 13 14 15 11 C 0.000000 12 C 1.498606 0.000000 13 O 2.334673 1.496951 0.000000 14 H 2.204368 3.287242 3.083544 0.000000 15 H 1.078903 2.118813 3.083544 2.736871 0.000000 16 O 2.468549 1.169989 2.268061 4.410778 2.725228 17 O 3.468062 3.392931 2.268061 2.725228 4.410778 18 C 2.836511 2.739085 3.606145 4.200664 3.618888 19 H 2.905113 2.233753 3.087901 4.499022 3.673411 20 H 3.824435 3.730848 4.654641 5.180671 4.491206 21 C 3.207807 3.367326 3.606145 3.618888 4.200664 22 H 3.430488 3.267951 3.087901 3.673411 4.499022 23 H 4.232727 4.420701 4.654641 4.491206 5.180671 16 17 18 19 20 16 O 0.000000 17 O 4.394835 0.000000 18 C 3.248872 4.226141 0.000000 19 H 2.487899 4.126051 1.085854 0.000000 20 H 4.053202 5.209271 1.086082 1.773727 0.000000 21 C 4.226141 3.248872 1.662201 2.297157 2.286820 22 H 4.126051 2.487899 2.297157 2.465315 3.025372 23 H 5.209271 4.053202 2.286820 3.025372 2.436510 21 22 23 21 C 0.000000 22 H 1.085854 0.000000 23 H 1.086082 1.773727 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813114 -1.968048 0.746750 2 6 0 0.813114 -1.968048 -0.746750 3 6 0 -0.158094 -1.305803 -1.344849 4 6 0 -0.158094 -1.305803 1.344849 5 1 0 1.569248 -2.504939 1.304784 6 1 0 1.569248 -2.504939 -1.304784 7 1 0 -0.152854 -1.329235 -2.431829 8 1 0 -0.152854 -1.329235 2.431829 9 6 0 0.080110 1.244868 -1.153980 10 6 0 1.096114 0.252794 -0.675079 11 6 0 1.096114 0.252794 0.675079 12 6 0 0.080110 1.244868 1.153980 13 8 0 -0.011493 2.193973 0.000000 14 1 0 1.922072 0.219902 -1.368435 15 1 0 1.922072 0.219902 1.368435 16 8 0 -0.227535 1.675528 2.197418 17 8 0 -0.227535 1.675528 -2.197418 18 6 0 -1.437966 -1.012073 0.831100 19 1 0 -1.738956 -0.049142 1.232658 20 1 0 -2.092925 -1.787131 1.218255 21 6 0 -1.437966 -1.012073 -0.831100 22 1 0 -1.738956 -0.049142 -1.232658 23 1 0 -2.092925 -1.787131 -1.218255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032092 0.9905468 0.7410223 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 478.5337610909 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003202 Ang= 0.37 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=1.16D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.949902603093E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.071995831 -0.037438748 -0.088336001 2 6 -0.071995831 -0.037438748 0.088336001 3 6 -0.022201864 -0.005552523 -0.060542402 4 6 -0.022201864 -0.005552523 0.060542402 5 1 -0.001883973 -0.013522195 0.000344863 6 1 -0.001883973 -0.013522195 -0.000344863 7 1 0.008856927 -0.004078898 -0.022747842 8 1 0.008856927 -0.004078898 0.022747842 9 6 0.032367942 -0.072495050 0.124514191 10 6 0.052746183 0.000610274 -0.040034106 11 6 0.052746183 0.000610274 0.040034106 12 6 0.032367942 -0.072495050 -0.124514191 13 8 -0.073421464 0.039140811 0.000000000 14 1 -0.015944550 -0.013098032 -0.006062728 15 1 -0.015944550 -0.013098032 0.006062728 16 8 0.035062441 0.044911930 0.097668936 17 8 0.035062441 0.044911930 -0.097668936 18 6 0.014619883 0.037675466 -0.096032095 19 1 0.021632869 0.020229728 -0.000428338 20 1 -0.016549295 0.023187643 -0.000090163 21 6 0.014619883 0.037675466 0.096032095 22 1 0.021632869 0.020229728 0.000428338 23 1 -0.016549295 0.023187643 0.000090163 ------------------------------------------------------------------- Cartesian Forces: Max 0.124514191 RMS 0.046570083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111882096 RMS 0.018890926 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03137 0.00130 0.00280 0.00546 0.00804 Eigenvalues --- 0.01005 0.01123 0.01220 0.01386 0.01544 Eigenvalues --- 0.01577 0.01981 0.02187 0.02243 0.02354 Eigenvalues --- 0.02648 0.02960 0.03169 0.03331 0.03386 Eigenvalues --- 0.03538 0.03630 0.03781 0.04119 0.04213 Eigenvalues --- 0.04295 0.04568 0.04981 0.05360 0.05688 Eigenvalues --- 0.06381 0.07075 0.07362 0.07912 0.08992 Eigenvalues --- 0.09413 0.10778 0.11725 0.12511 0.13132 Eigenvalues --- 0.16288 0.18465 0.20485 0.25029 0.33748 Eigenvalues --- 0.37938 0.39576 0.39866 0.40116 0.40317 Eigenvalues --- 0.40357 0.40681 0.41567 0.41834 0.42919 Eigenvalues --- 0.46286 0.55228 0.60271 0.65443 0.72029 Eigenvalues --- 0.81033 1.61426 1.61745 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D11 1 -0.41160 -0.38110 -0.20318 0.20061 0.16502 D21 D36 D37 A37 D80 1 -0.16440 0.15736 0.15733 0.15148 -0.15142 RFO step: Lambda0=4.694026247D-04 Lambda=-1.29227707D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02335492 RMS(Int)= 0.00054230 Iteration 2 RMS(Cart)= 0.00044472 RMS(Int)= 0.00019073 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00019073 ClnCor: largest displacement from symmetrization is 2.61D-02 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82231 -0.03675 0.00000 -0.06024 -0.05765 2.76465 R2 2.49239 0.06757 0.00000 0.04065 0.03810 2.53049 R3 2.04527 0.01061 0.00000 0.01128 0.01128 2.05655 R4 4.23289 0.04682 0.00000 0.09445 0.09164 4.32453 R5 2.49239 0.06410 0.00000 0.03999 0.03810 2.53049 R6 2.04527 0.01061 0.00000 0.01141 0.01128 2.05655 R7 4.23289 0.04342 0.00000 0.09288 0.09164 4.32453 R8 2.05460 0.02257 0.00000 0.01513 0.01513 2.06973 R9 3.98676 0.01836 0.00000 0.07042 0.07079 4.05755 R10 2.66464 0.07438 0.00000 0.05479 0.05823 2.72287 R11 2.05460 0.02257 0.00000 0.01503 0.01513 2.06973 R12 3.98676 0.02631 0.00000 0.07657 0.07079 4.05755 R13 2.66464 0.08856 0.00000 0.05575 0.05823 2.72287 R14 2.83195 0.01982 0.00000 0.01001 0.00975 2.84170 R15 2.82883 -0.03105 0.00000 -0.06952 -0.07020 2.75863 R16 2.21096 0.11188 0.00000 0.04063 0.04298 2.25394 R17 4.22118 0.02374 0.00000 0.03909 0.06187 4.28305 R18 2.55143 0.02401 0.00000 0.02341 0.02215 2.57358 R19 2.03883 0.01431 0.00000 0.01111 0.01111 2.04994 R20 2.83195 0.01169 0.00000 0.00577 0.00975 2.84170 R21 2.03883 0.01431 0.00000 0.01119 0.01111 2.04994 R22 2.82883 -0.03242 0.00000 -0.06817 -0.07020 2.75863 R23 2.21096 0.11188 0.00000 0.04054 0.04298 2.25394 R24 2.05197 0.02473 0.00000 0.02591 0.02591 2.07787 R25 2.05240 0.02570 0.00000 0.02649 0.02649 2.07888 R26 3.14110 -0.05656 0.00000 -0.13373 -0.13489 3.00621 R27 2.05197 0.02498 0.00000 0.02710 0.02591 2.07787 R28 2.05240 0.02570 0.00000 0.02634 0.02649 2.07888 A1 2.04146 0.00160 0.00000 0.00823 0.00829 2.04975 A2 2.11250 -0.00339 0.00000 -0.00463 -0.00416 2.10834 A3 1.53879 0.00757 0.00000 0.01088 0.00991 1.54870 A4 2.12906 0.00185 0.00000 -0.00350 -0.00404 2.12502 A5 2.00431 0.00084 0.00000 -0.00938 -0.00821 1.99610 A6 2.04146 0.00288 0.00000 0.00865 0.00829 2.04975 A7 2.11250 -0.00230 0.00000 -0.00322 -0.00416 2.10834 A8 1.53879 0.00747 0.00000 0.01031 0.00991 1.54870 A9 2.12906 -0.00049 0.00000 -0.00531 -0.00404 2.12502 A10 2.00431 0.00128 0.00000 -0.00826 -0.00821 1.99610 A11 2.02528 0.00517 0.00000 0.01480 0.01418 2.03946 A12 2.22402 -0.00713 0.00000 -0.02568 -0.02498 2.19905 A13 1.90758 -0.00401 0.00000 -0.01341 -0.01326 1.89432 A14 1.95316 0.00500 0.00000 0.01876 0.01834 1.97151 A15 1.84423 -0.00569 0.00000 -0.01831 -0.01751 1.82673 A16 2.02528 0.00358 0.00000 0.01315 0.01418 2.03946 A17 2.22402 -0.00646 0.00000 -0.02495 -0.02498 2.19905 A18 1.90758 -0.00366 0.00000 -0.01341 -0.01326 1.89432 A19 1.95316 0.00577 0.00000 0.01940 0.01834 1.97151 A20 1.84423 -0.00403 0.00000 -0.01633 -0.01751 1.82673 A21 1.78735 0.00265 0.00000 0.01984 0.01928 1.80663 A22 2.35596 0.00513 0.00000 0.00591 0.00091 2.35687 A23 1.75165 0.00780 0.00000 -0.00008 0.00132 1.75297 A24 2.02421 -0.00081 0.00000 -0.00082 -0.00238 2.02183 A25 1.92262 -0.01514 0.00000 -0.04143 -0.04371 1.87891 A26 1.53848 -0.00790 0.00000 -0.01307 -0.00203 1.53645 A27 2.16575 0.01397 0.00000 0.00557 0.00505 2.17080 A28 1.60280 -0.00614 0.00000 -0.00967 -0.00991 1.59289 A29 1.61674 -0.00481 0.00000 -0.00639 -0.00684 1.60990 A30 1.55536 0.00371 0.00000 0.01011 0.01009 1.56546 A31 1.89386 0.00167 0.00000 -0.00508 -0.00686 1.88699 A32 1.80141 -0.00338 0.00000 -0.01110 -0.01125 1.79016 A33 1.89607 -0.00913 0.00000 -0.01489 -0.01604 1.88003 A34 1.91116 0.00808 0.00000 0.02064 0.02077 1.93194 A35 2.26875 0.00051 0.00000 0.00217 0.00418 2.27293 A36 1.60280 -0.00891 0.00000 -0.01152 -0.00991 1.59289 A37 2.16575 0.01650 0.00000 0.00706 0.00505 2.17080 A38 1.61674 -0.00213 0.00000 -0.00440 -0.00684 1.60990 A39 1.89386 -0.00307 0.00000 -0.00980 -0.00686 1.88699 A40 1.55536 0.00587 0.00000 0.01165 0.01009 1.56546 A41 1.80141 0.00098 0.00000 -0.00724 -0.01125 1.79016 A42 1.89607 -0.00815 0.00000 -0.01480 -0.01604 1.88003 A43 2.26875 0.00139 0.00000 0.00379 0.00418 2.27293 A44 1.91116 0.00503 0.00000 0.01831 0.02077 1.93194 A45 1.78735 0.00627 0.00000 0.02169 0.01928 1.80663 A46 2.35596 0.00771 0.00000 0.00835 0.00091 2.35687 A47 2.02421 -0.00410 0.00000 -0.00231 -0.00238 2.02183 A48 1.76047 0.02033 0.00000 0.03047 0.02872 1.78918 A49 1.87716 0.00664 0.00000 0.00718 0.00756 1.88471 A50 1.84298 0.00955 0.00000 0.00461 0.00509 1.84807 A51 1.94372 0.00090 0.00000 0.02069 0.02113 1.96485 A52 1.91119 -0.00072 0.00000 -0.00335 -0.00357 1.90762 A53 1.94960 -0.00742 0.00000 -0.01395 -0.01415 1.93545 A54 1.93528 -0.00762 0.00000 -0.01371 -0.01491 1.92038 A55 1.94372 0.01123 0.00000 0.02254 0.02113 1.96485 A56 1.87716 -0.00467 0.00000 -0.00254 0.00756 1.88471 A57 1.84298 0.00386 0.00000 0.00199 0.00509 1.84807 A58 1.94960 -0.00643 0.00000 -0.01059 -0.01415 1.93545 A59 1.93528 -0.00957 0.00000 -0.01264 -0.01491 1.92038 A60 1.91119 0.00638 0.00000 0.00218 -0.00357 1.90762 A61 1.84935 0.00145 0.00000 0.00981 -0.00109 1.84825 D1 0.00000 0.00175 0.00000 0.00138 0.00000 0.00000 D2 -3.12262 -0.00345 0.00000 -0.00575 -0.00677 -3.12939 D3 1.09908 -0.00931 0.00000 -0.00177 -0.00230 1.09678 D4 3.12262 0.00518 0.00000 0.00718 0.00677 3.12939 D5 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 D6 -2.06149 -0.00588 0.00000 0.00403 0.00447 -2.05702 D7 -1.09908 0.01026 0.00000 0.00182 0.00230 -1.09678 D8 2.06149 0.00506 0.00000 -0.00531 -0.00447 2.05702 D9 0.00000 -0.00079 0.00000 -0.00133 0.00000 0.00000 D10 3.12480 0.00285 0.00000 0.00642 0.00773 3.13253 D11 0.44139 -0.00669 0.00000 -0.02012 -0.01859 0.42280 D12 0.00237 -0.00056 0.00000 0.00058 0.00089 0.00326 D13 -2.68103 -0.01009 0.00000 -0.02596 -0.02543 -2.70647 D14 0.00000 0.00132 0.00000 0.00220 0.00000 0.00000 D15 1.99076 -0.01006 0.00000 -0.02267 -0.02591 1.96486 D16 -2.27199 0.00087 0.00000 -0.00024 -0.00293 -2.27492 D17 2.15751 0.00175 0.00000 0.00024 -0.00167 2.15584 D18 -2.13492 -0.00963 0.00000 -0.02464 -0.02758 -2.16249 D19 -0.11448 0.00130 0.00000 -0.00220 -0.00460 -0.11908 D20 -3.12480 -0.00452 0.00000 -0.00804 -0.00773 -3.13253 D21 -0.44139 0.00528 0.00000 0.01916 0.01859 -0.42280 D22 -0.00237 0.00071 0.00000 -0.00081 -0.00089 -0.00326 D23 2.68103 0.01051 0.00000 0.02639 0.02543 2.70647 D24 -1.99076 0.01269 0.00000 0.02630 0.02591 -1.96486 D25 0.00000 0.00132 0.00000 0.00220 0.00000 0.00000 D26 2.27199 0.00091 0.00000 0.00302 0.00293 2.27492 D27 2.13492 0.01095 0.00000 0.02667 0.02758 2.16249 D28 -2.15751 -0.00042 0.00000 0.00257 0.00167 -2.15584 D29 0.11448 -0.00083 0.00000 0.00339 0.00460 0.11908 D30 1.25080 0.00586 0.00000 0.00712 0.00730 1.25811 D31 -3.12330 -0.00234 0.00000 -0.00564 -0.00688 -3.13018 D32 -0.66619 -0.00313 0.00000 -0.01584 -0.01565 -0.68185 D33 -0.85375 0.00532 0.00000 0.00250 0.00238 -0.85137 D34 1.05533 -0.00288 0.00000 -0.01026 -0.01180 1.04353 D35 -2.77075 -0.00367 0.00000 -0.02046 -0.02057 -2.79133 D36 0.42119 -0.00583 0.00000 -0.01753 -0.01581 0.40538 D37 2.56272 -0.00991 0.00000 -0.01826 -0.01485 2.54787 D38 -1.68085 -0.00287 0.00000 -0.01596 -0.01279 -1.69364 D39 3.12011 0.00384 0.00000 0.00847 0.00927 3.12938 D40 -1.02154 -0.00025 0.00000 0.00773 0.01023 -1.01131 D41 1.01807 0.00680 0.00000 0.01003 0.01229 1.03036 D42 -1.08854 -0.00178 0.00000 -0.00878 -0.00775 -1.09628 D43 1.05299 -0.00586 0.00000 -0.00952 -0.00679 1.04621 D44 3.09261 0.00118 0.00000 -0.00722 -0.00473 3.08788 D45 3.12330 0.00275 0.00000 0.00745 0.00688 3.13018 D46 -1.25080 -0.00414 0.00000 -0.00515 -0.00730 -1.25811 D47 0.66619 0.00253 0.00000 0.01605 0.01565 0.68185 D48 -1.05533 0.00533 0.00000 0.01397 0.01180 -1.04353 D49 0.85375 -0.00156 0.00000 0.00136 -0.00238 0.85137 D50 2.77075 0.00511 0.00000 0.02256 0.02057 2.79133 D51 -2.56272 0.00865 0.00000 0.01556 0.01485 -2.54787 D52 1.68085 0.00160 0.00000 0.01373 0.01279 1.69364 D53 -0.42119 0.00442 0.00000 0.01599 0.01581 -0.40538 D54 1.02154 -0.00024 0.00000 -0.00929 -0.01023 1.01131 D55 -1.01807 -0.00729 0.00000 -0.01112 -0.01229 -1.03036 D56 -3.12011 -0.00448 0.00000 -0.00887 -0.00927 -3.12938 D57 -1.05299 0.00352 0.00000 0.00639 0.00679 -1.04621 D58 -3.09261 -0.00352 0.00000 0.00456 0.00473 -3.08788 D59 1.08854 -0.00071 0.00000 0.00682 0.00775 1.09628 D60 2.27738 -0.01749 0.00000 -0.05263 -0.05176 2.22562 D61 2.34119 -0.00748 0.00000 -0.03433 -0.03408 2.30712 D62 0.43423 -0.00963 0.00000 -0.03098 -0.02864 0.40558 D63 -2.13187 -0.00917 0.00000 -0.04102 -0.04071 -2.17258 D64 -1.41130 -0.00290 0.00000 0.00282 -0.00991 -1.42121 D65 -1.34749 0.00710 0.00000 0.02112 0.00778 -1.33972 D66 3.02872 0.00495 0.00000 0.02447 0.01321 3.04194 D67 0.46263 0.00542 0.00000 0.01442 0.00114 0.46377 D68 0.29624 -0.00464 0.00000 -0.01431 -0.01120 0.28505 D69 0.36005 0.00537 0.00000 0.00399 0.00649 0.36654 D70 -1.54692 0.00322 0.00000 0.00734 0.01192 -1.53499 D71 2.17017 0.00369 0.00000 -0.00271 -0.00014 2.17003 D72 -0.67622 0.00769 0.00000 0.03781 0.03204 -0.64418 D73 2.88704 -0.00552 0.00000 -0.00585 0.00020 2.88724 D74 1.17519 0.01252 0.00000 0.03270 0.02691 1.20210 D75 0.08174 0.00282 0.00000 0.00062 -0.00564 0.07610 D76 -1.79354 0.00109 0.00000 -0.00863 -0.01420 -1.80774 D77 2.44649 0.00737 0.00000 0.00369 -0.00499 2.44150 D78 0.00000 -0.00088 0.00000 -0.00147 0.00000 0.00000 D79 -0.55086 -0.01016 0.00000 0.00424 0.00619 -0.54467 D80 -2.21753 -0.01257 0.00000 0.00031 0.00328 -2.21426 D81 1.65774 -0.01105 0.00000 -0.01656 -0.01697 1.64077 D82 0.55086 0.00759 0.00000 -0.00800 -0.00619 0.54467 D83 0.00000 -0.00168 0.00000 -0.00229 0.00000 0.00000 D84 -1.66668 -0.00410 0.00000 -0.00622 -0.00291 -1.66959 D85 2.20860 -0.00258 0.00000 -0.02309 -0.02316 2.18544 D86 2.21753 0.00900 0.00000 -0.00408 -0.00328 2.21426 D87 1.66668 -0.00028 0.00000 0.00163 0.00291 1.66959 D88 0.00000 -0.00270 0.00000 -0.00230 0.00000 0.00000 D89 -2.40791 -0.00117 0.00000 -0.01917 -0.02025 -2.42816 D90 -1.65774 0.01054 0.00000 0.01483 0.01697 -1.64077 D91 -2.20860 0.00127 0.00000 0.02054 0.02316 -2.18544 D92 2.40791 -0.00115 0.00000 0.01661 0.02025 2.42816 D93 0.00000 0.00037 0.00000 -0.00026 0.00000 0.00000 D94 -2.27738 0.02278 0.00000 0.05796 0.05176 -2.22562 D95 1.41130 0.00280 0.00000 -0.00301 0.00991 1.42121 D96 -2.34119 0.01542 0.00000 0.04253 0.03408 -2.30712 D97 1.34749 -0.00456 0.00000 -0.01844 -0.00778 1.33972 D98 -0.43423 0.01341 0.00000 0.03474 0.02864 -0.40558 D99 -3.02872 -0.00658 0.00000 -0.02623 -0.01321 -3.04194 D100 2.13187 0.01191 0.00000 0.04473 0.04071 2.17258 D101 -0.46263 -0.00807 0.00000 -0.01624 -0.00114 -0.46377 D102 0.67622 -0.00775 0.00000 -0.03828 -0.03204 0.64418 D103 -2.88704 0.01132 0.00000 0.01087 -0.00020 -2.88724 D104 0.00000 0.00137 0.00000 0.00123 0.00000 0.00000 D105 -2.09934 0.00401 0.00000 -0.00380 -0.01441 -2.11375 D106 2.04681 0.00717 0.00000 0.00988 0.01002 2.05683 D107 2.09934 0.00537 0.00000 0.01510 0.01441 2.11375 D108 0.00000 0.00801 0.00000 0.01007 0.00000 0.00000 D109 -2.13703 0.01117 0.00000 0.02375 0.02443 -2.11260 D110 -2.04681 -0.00624 0.00000 -0.00884 -0.01002 -2.05683 D111 2.13703 -0.00360 0.00000 -0.01387 -0.02443 2.11260 D112 0.00000 -0.00044 0.00000 -0.00018 0.00000 0.00000 D113 -0.72097 0.00453 0.00000 -0.00565 -0.00174 -0.72271 D114 1.41693 0.01133 0.00000 0.01407 0.02072 1.43765 D115 -2.71549 -0.00076 0.00000 -0.00775 -0.00993 -2.72543 Item Value Threshold Converged? Maximum Force 0.111882 0.000450 NO RMS Force 0.018891 0.000300 NO Maximum Displacement 0.087037 0.001800 NO RMS Displacement 0.023488 0.001200 NO Predicted change in Energy=-5.835577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985222 -0.842524 0.731496 2 6 0 -1.985222 -0.842524 -0.731496 3 6 0 -1.320999 0.142918 -1.348613 4 6 0 -1.320999 0.142918 1.348613 5 1 0 -2.517122 -1.611244 1.288725 6 1 0 -2.517122 -1.611244 -1.288725 7 1 0 -1.334637 0.138536 -2.443774 8 1 0 -1.334637 0.138536 2.443774 9 6 0 1.275922 -0.078511 -1.138578 10 6 0 0.286463 -1.114296 -0.680941 11 6 0 0.286463 -1.114296 0.680941 12 6 0 1.275922 -0.078511 1.138578 13 8 0 2.179477 0.056592 0.000000 14 1 0 0.245817 -1.941492 -1.381548 15 1 0 0.245817 -1.941492 1.381548 16 8 0 1.715579 0.260336 2.194274 17 8 0 1.715579 0.260336 -2.194274 18 6 0 -1.023738 1.439738 0.795409 19 1 0 -0.047858 1.760567 1.187538 20 1 0 -1.806632 2.114515 1.172197 21 6 0 -1.023738 1.439738 -0.795409 22 1 0 -0.047858 1.760567 -1.187538 23 1 0 -1.806632 2.114515 -1.172197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462991 0.000000 3 C 2.395651 1.339076 0.000000 4 C 1.339076 2.395651 2.697227 0.000000 5 H 1.088279 2.226014 3.385757 2.124001 0.000000 6 H 2.226014 1.088279 2.124001 3.385757 2.577451 7 H 3.386454 2.077892 1.095254 3.792414 4.288537 8 H 2.077892 3.386454 3.792414 1.095254 2.407101 9 C 3.836138 3.374091 2.614793 3.602659 4.756916 10 C 2.688753 2.288443 2.147163 2.878127 3.462172 11 C 2.288443 2.688753 2.878127 2.147163 2.911434 12 C 3.374091 3.836138 3.602659 2.614793 4.093775 13 O 4.322987 4.322987 3.752272 3.752272 5.147867 14 H 3.263467 2.570571 2.607828 3.775375 3.856586 15 H 2.570571 3.263467 3.775375 2.607828 2.784154 16 O 4.129401 4.844828 4.667617 3.154320 4.715781 17 O 4.844828 4.129401 3.154320 4.667617 5.792224 18 C 2.477349 2.909400 2.523279 1.440882 3.432499 19 H 3.276803 3.769901 3.266457 2.064854 4.180504 20 H 2.995029 3.521367 3.236900 2.038175 3.794688 21 C 2.909400 2.477349 1.440882 2.523279 3.985261 22 H 3.769901 3.276803 2.064854 3.266457 4.857803 23 H 3.521367 2.995029 2.038175 3.236900 4.521307 6 7 8 9 10 6 H 0.000000 7 H 2.407101 0.000000 8 H 4.288537 4.887547 0.000000 9 C 4.093775 2.926715 4.437946 0.000000 10 C 2.911434 2.702800 3.736494 1.503765 0.000000 11 C 3.462172 3.736494 2.702800 2.315713 1.361882 12 C 4.756916 4.437946 2.926715 2.277156 2.315713 13 O 5.147867 4.281091 4.281091 1.459803 2.327694 14 H 2.784154 2.820048 4.632217 2.142627 1.084784 15 H 3.856586 4.632217 2.820048 3.298917 2.222558 16 O 5.792224 5.552489 3.062826 3.378760 3.492685 17 O 4.715781 3.062826 5.552489 1.192732 2.494426 18 C 3.985261 3.504581 2.122944 3.366574 3.227898 19 H 4.857803 4.180097 2.421758 3.247371 3.444970 20 H 4.521307 4.147592 2.396702 4.432966 4.270877 21 C 3.432499 2.122944 3.504581 2.776919 2.872772 22 H 4.180504 2.421758 4.180097 2.266495 2.938239 23 H 3.794688 2.396702 4.147592 3.783204 3.879124 11 12 13 14 15 11 C 0.000000 12 C 1.503765 0.000000 13 O 2.327694 1.459803 0.000000 14 H 2.222558 3.298917 3.104844 0.000000 15 H 1.084784 2.142627 3.104844 2.763095 0.000000 16 O 2.494426 1.192732 2.252011 4.449129 2.769255 17 O 3.492685 3.378760 2.252011 2.769255 4.449129 18 C 2.872772 2.776919 3.578597 4.217064 3.658968 19 H 2.938239 2.266495 3.045455 4.515716 3.718753 20 H 3.879124 3.783204 4.636611 5.213958 4.550557 21 C 3.227898 3.366574 3.578597 3.658968 4.217064 22 H 3.444970 3.247371 3.045455 3.718753 4.515716 23 H 4.270877 4.432966 4.636611 4.550557 5.213958 16 17 18 19 20 16 O 0.000000 17 O 4.388548 0.000000 18 C 3.294187 4.222920 0.000000 19 H 2.524662 4.098421 1.099563 0.000000 20 H 4.109573 5.213164 1.100098 1.794102 0.000000 21 C 4.222920 3.294187 1.590818 2.233238 2.222548 22 H 4.098421 2.524662 2.233238 2.375076 2.964273 23 H 5.213164 4.109573 2.222548 2.964273 2.344394 21 22 23 21 C 0.000000 22 H 1.099563 0.000000 23 H 1.100098 1.794102 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810320 -2.007026 0.731496 2 6 0 0.810320 -2.007026 -0.731496 3 6 0 -0.163911 -1.326465 -1.348613 4 6 0 -0.163911 -1.326465 1.348613 5 1 0 1.570065 -2.551669 1.288725 6 1 0 1.570065 -2.551669 -1.288725 7 1 0 -0.159756 -1.340173 -2.443774 8 1 0 -0.159756 -1.340173 2.443774 9 6 0 0.100787 1.266403 -1.138578 10 6 0 1.119930 0.259813 -0.680941 11 6 0 1.119930 0.259813 0.680941 12 6 0 0.100787 1.266403 1.138578 13 8 0 -0.019233 2.172086 0.000000 14 1 0 1.946334 0.205380 -1.381548 15 1 0 1.946334 0.205380 1.381548 16 8 0 -0.230683 1.711649 2.194274 17 8 0 -0.230683 1.711649 -2.194274 18 6 0 -1.455594 -1.007623 0.795409 19 1 0 -1.760107 -0.026529 1.187538 20 1 0 -2.143331 -1.779157 1.172197 21 6 0 -1.455594 -1.007623 -0.795409 22 1 0 -1.760107 -0.026529 -1.187538 23 1 0 -2.143331 -1.779157 -1.172197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025814 0.9670927 0.7346628 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8141975167 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002619 Ang= 0.30 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=1.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.368293724175E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052297513 -0.018047070 -0.056399572 2 6 -0.052297513 -0.018047070 0.056399572 3 6 -0.021504546 -0.000353611 -0.042463914 4 6 -0.021504546 -0.000353611 0.042463914 5 1 0.000370180 -0.009538248 0.000092625 6 1 0.000370180 -0.009538248 -0.000092625 7 1 0.008274775 -0.002779983 -0.012824094 8 1 0.008274775 -0.002779983 0.012824094 9 6 0.034951736 -0.058077483 0.065345752 10 6 0.044856056 0.003019421 -0.030958001 11 6 0.044856056 0.003019421 0.030958001 12 6 0.034951736 -0.058077483 -0.065345752 13 8 -0.051199032 0.038968971 0.000000000 14 1 -0.015368486 -0.007788072 -0.002599692 15 1 -0.015368486 -0.007788072 0.002599692 16 8 0.014283804 0.028690501 0.050215731 17 8 0.014283804 0.028690501 -0.050215731 18 6 0.008642903 0.016181386 -0.059895559 19 1 0.012736731 0.014106414 0.000594176 20 1 -0.009346123 0.015102259 0.001103437 21 6 0.008642903 0.016181386 0.059895559 22 1 0.012736731 0.014106414 -0.000594176 23 1 -0.009346123 0.015102259 -0.001103437 ------------------------------------------------------------------- Cartesian Forces: Max 0.065345752 RMS 0.030076243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057862298 RMS 0.011311572 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03281 0.00122 0.00277 0.00536 0.00783 Eigenvalues --- 0.00881 0.01123 0.01214 0.01277 0.01536 Eigenvalues --- 0.01545 0.01975 0.02183 0.02236 0.02366 Eigenvalues --- 0.02631 0.02959 0.03166 0.03326 0.03388 Eigenvalues --- 0.03541 0.03624 0.03874 0.04114 0.04208 Eigenvalues --- 0.04317 0.04567 0.04923 0.05334 0.05685 Eigenvalues --- 0.06286 0.06952 0.07314 0.07951 0.09317 Eigenvalues --- 0.09461 0.10838 0.11740 0.12861 0.13128 Eigenvalues --- 0.17146 0.20050 0.20492 0.25099 0.33790 Eigenvalues --- 0.37925 0.39573 0.39866 0.40114 0.40323 Eigenvalues --- 0.40385 0.40675 0.41559 0.41812 0.42852 Eigenvalues --- 0.46269 0.55182 0.60412 0.65367 0.72000 Eigenvalues --- 0.79725 1.60904 1.61723 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D11 1 -0.42319 -0.39214 -0.19906 0.19573 0.15926 D21 D37 D36 A37 D80 1 -0.15856 0.15547 0.15462 0.14916 -0.14913 RFO step: Lambda0=1.450442052D-04 Lambda=-7.45653976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.02364335 RMS(Int)= 0.00081037 Iteration 2 RMS(Cart)= 0.00061199 RMS(Int)= 0.00035950 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00035950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035950 ClnCor: largest displacement from symmetrization is 1.75D-02 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76465 -0.02233 0.00000 -0.06604 -0.06440 2.70026 R2 2.53049 0.04063 0.00000 0.03847 0.03638 2.56686 R3 2.05655 0.00660 0.00000 0.01086 0.01086 2.06741 R4 4.32453 0.03540 0.00000 0.13502 0.13538 4.45991 R5 2.53049 0.03850 0.00000 0.03820 0.03638 2.56686 R6 2.05655 0.00660 0.00000 0.01085 0.01086 2.06741 R7 4.32453 0.03329 0.00000 0.13654 0.13538 4.45991 R8 2.06973 0.01273 0.00000 0.01024 0.01024 2.07997 R9 4.05755 0.01527 0.00000 0.03934 0.03940 4.09695 R10 2.72287 0.04253 0.00000 0.04674 0.04884 2.77172 R11 2.06973 0.01273 0.00000 0.01021 0.01024 2.07997 R12 4.05755 0.02043 0.00000 0.04219 0.03940 4.09695 R13 2.72287 0.05090 0.00000 0.04667 0.04884 2.77172 R14 2.84170 0.01186 0.00000 0.00206 0.00164 2.84334 R15 2.75863 -0.01765 0.00000 -0.05280 -0.05257 2.70606 R16 2.25394 0.05786 0.00000 0.02989 0.03049 2.28443 R17 4.28305 0.01541 0.00000 0.03301 0.04905 4.33210 R18 2.57358 0.01876 0.00000 0.03164 0.03129 2.60487 R19 2.04994 0.00819 0.00000 0.00863 0.00863 2.05857 R20 2.84170 0.00670 0.00000 0.00071 0.00164 2.84334 R21 2.04994 0.00819 0.00000 0.00867 0.00863 2.05857 R22 2.75863 -0.01855 0.00000 -0.05190 -0.05257 2.70606 R23 2.25394 0.05786 0.00000 0.02981 0.03049 2.28443 R24 2.07787 0.01563 0.00000 0.02290 0.02290 2.10077 R25 2.07888 0.01629 0.00000 0.02388 0.02388 2.10276 R26 3.00621 -0.03202 0.00000 -0.06294 -0.06268 2.94353 R27 2.07787 0.01582 0.00000 0.02344 0.02290 2.10077 R28 2.07888 0.01629 0.00000 0.02386 0.02388 2.10276 A1 2.04975 0.00232 0.00000 0.01559 0.01505 2.06480 A2 2.10834 -0.00232 0.00000 -0.00663 -0.00577 2.10257 A3 1.54870 0.00492 0.00000 0.01227 0.01140 1.56010 A4 2.12502 0.00004 0.00000 -0.00863 -0.00936 2.11567 A5 1.99610 -0.00009 0.00000 -0.00250 -0.00181 1.99429 A6 2.04975 0.00295 0.00000 0.01489 0.01505 2.06480 A7 2.10834 -0.00168 0.00000 -0.00532 -0.00577 2.10257 A8 1.54870 0.00493 0.00000 0.01171 0.01140 1.56010 A9 2.12502 -0.00122 0.00000 -0.00924 -0.00936 2.11567 A10 1.99610 0.00015 0.00000 -0.00124 -0.00181 1.99429 A11 2.03946 0.00425 0.00000 0.01594 0.01618 2.05564 A12 2.19905 -0.00648 0.00000 -0.03244 -0.03174 2.16731 A13 1.89432 -0.00354 0.00000 -0.02339 -0.02319 1.87113 A14 1.97151 0.00422 0.00000 0.02022 0.01904 1.99054 A15 1.82673 -0.00476 0.00000 -0.02953 -0.02832 1.79840 A16 2.03946 0.00336 0.00000 0.01488 0.01618 2.05564 A17 2.19905 -0.00604 0.00000 -0.03195 -0.03174 2.16731 A18 1.89432 -0.00314 0.00000 -0.02316 -0.02319 1.87113 A19 1.97151 0.00458 0.00000 0.02054 0.01904 1.99054 A20 1.82673 -0.00378 0.00000 -0.02763 -0.02832 1.79840 A21 1.80663 0.00283 0.00000 0.02841 0.02638 1.83300 A22 2.35687 0.00377 0.00000 0.00685 0.00336 2.36024 A23 1.75297 0.00297 0.00000 -0.01879 -0.01789 1.73508 A24 2.02183 -0.00070 0.00000 0.00043 -0.00054 2.02129 A25 1.87891 -0.01129 0.00000 -0.05202 -0.05249 1.82642 A26 1.53645 -0.00546 0.00000 -0.01192 -0.00498 1.53147 A27 2.17080 0.00838 0.00000 0.02291 0.02228 2.19308 A28 1.59289 -0.00411 0.00000 -0.01228 -0.01140 1.58149 A29 1.60990 -0.00341 0.00000 -0.01886 -0.01930 1.59060 A30 1.56546 0.00354 0.00000 0.03114 0.03135 1.59681 A31 1.88699 0.00089 0.00000 -0.00190 -0.00236 1.88464 A32 1.79016 -0.00323 0.00000 -0.02331 -0.02389 1.76626 A33 1.88003 -0.00553 0.00000 -0.00941 -0.01078 1.86925 A34 1.93194 0.00585 0.00000 0.02373 0.02418 1.95612 A35 2.27293 -0.00014 0.00000 -0.00841 -0.00746 2.26547 A36 1.59289 -0.00575 0.00000 -0.01170 -0.01140 1.58149 A37 2.17080 0.01017 0.00000 0.02443 0.02228 2.19308 A38 1.60990 -0.00182 0.00000 -0.01868 -0.01930 1.59060 A39 1.88699 -0.00189 0.00000 -0.00309 -0.00236 1.88464 A40 1.56546 0.00510 0.00000 0.03238 0.03135 1.59681 A41 1.79016 -0.00073 0.00000 -0.02182 -0.02389 1.76626 A42 1.88003 -0.00522 0.00000 -0.01049 -0.01078 1.86925 A43 2.27293 0.00048 0.00000 -0.00752 -0.00746 2.26547 A44 1.93194 0.00405 0.00000 0.02276 0.02418 1.95612 A45 1.80663 0.00539 0.00000 0.02994 0.02638 1.83300 A46 2.35687 0.00524 0.00000 0.00750 0.00336 2.36024 A47 2.02183 -0.00294 0.00000 0.00022 -0.00054 2.02129 A48 1.78918 0.01363 0.00000 0.03491 0.03331 1.82249 A49 1.88471 0.00445 0.00000 0.01337 0.01362 1.89834 A50 1.84807 0.00545 0.00000 0.00654 0.00692 1.85499 A51 1.96485 0.00111 0.00000 0.01195 0.01226 1.97711 A52 1.90762 -0.00154 0.00000 -0.01201 -0.01217 1.89545 A53 1.93545 -0.00471 0.00000 -0.01299 -0.01294 1.92251 A54 1.92038 -0.00425 0.00000 -0.00634 -0.00755 1.91283 A55 1.96485 0.00769 0.00000 0.01383 0.01226 1.97711 A56 1.88471 -0.00252 0.00000 0.00724 0.01362 1.89834 A57 1.84807 0.00187 0.00000 0.00402 0.00692 1.85499 A58 1.93545 -0.00429 0.00000 -0.01044 -0.01294 1.92251 A59 1.92038 -0.00551 0.00000 -0.00617 -0.00755 1.91283 A60 1.90762 0.00311 0.00000 -0.00816 -0.01217 1.89545 A61 1.84825 0.00200 0.00000 0.01109 0.00372 1.85198 D1 0.00000 0.00109 0.00000 0.00103 0.00000 0.00000 D2 -3.12939 -0.00319 0.00000 -0.02934 -0.03064 3.12316 D3 1.09678 -0.00615 0.00000 -0.03406 -0.03430 1.06248 D4 3.12939 0.00426 0.00000 0.03089 0.03064 -3.12316 D5 0.00000 -0.00002 0.00000 0.00052 0.00000 0.00000 D6 -2.05702 -0.00297 0.00000 -0.00420 -0.00366 -2.06068 D7 -1.09678 0.00674 0.00000 0.03409 0.03430 -1.06248 D8 2.05702 0.00246 0.00000 0.00372 0.00366 2.06068 D9 0.00000 -0.00050 0.00000 -0.00100 0.00000 0.00000 D10 3.13253 0.00277 0.00000 0.02341 0.02408 -3.12658 D11 0.42280 -0.00388 0.00000 0.00762 0.00880 0.43160 D12 0.00326 -0.00042 0.00000 -0.00676 -0.00682 -0.00356 D13 -2.70647 -0.00707 0.00000 -0.02255 -0.02211 -2.72857 D14 0.00000 0.00084 0.00000 0.00168 0.00000 0.00000 D15 1.96486 -0.00686 0.00000 -0.01267 -0.01551 1.94935 D16 -2.27492 0.00087 0.00000 0.01120 0.00896 -2.26596 D17 2.15584 0.00079 0.00000 -0.00002 -0.00099 2.15484 D18 -2.16249 -0.00691 0.00000 -0.01437 -0.01650 -2.17900 D19 -0.11908 0.00082 0.00000 0.00951 0.00797 -0.11111 D20 -3.13253 -0.00383 0.00000 -0.02432 -0.02408 3.12658 D21 -0.42280 0.00302 0.00000 -0.00788 -0.00880 -0.43160 D22 -0.00326 0.00049 0.00000 0.00639 0.00682 0.00356 D23 2.70647 0.00734 0.00000 0.02283 0.02211 2.72857 D24 -1.96486 0.00825 0.00000 0.01560 0.01551 -1.94935 D25 0.00000 0.00084 0.00000 0.00168 0.00000 0.00000 D26 2.27492 0.00019 0.00000 -0.00879 -0.00896 2.26596 D27 2.16249 0.00751 0.00000 0.01576 0.01650 2.17900 D28 -2.15584 0.00009 0.00000 0.00184 0.00099 -2.15484 D29 0.11908 -0.00055 0.00000 -0.00862 -0.00797 0.11111 D30 1.25811 0.00319 0.00000 -0.00180 -0.00139 1.25672 D31 -3.13018 -0.00135 0.00000 -0.00126 -0.00220 -3.13238 D32 -0.68185 -0.00340 0.00000 -0.03169 -0.03116 -0.71301 D33 -0.85137 0.00265 0.00000 0.00252 0.00251 -0.84886 D34 1.04353 -0.00189 0.00000 0.00306 0.00170 1.04523 D35 -2.79133 -0.00394 0.00000 -0.02737 -0.02726 -2.81859 D36 0.40538 -0.00355 0.00000 0.00527 0.00718 0.41256 D37 2.54787 -0.00573 0.00000 0.00619 0.00865 2.55652 D38 -1.69364 -0.00241 0.00000 0.00231 0.00478 -1.68886 D39 3.12938 0.00321 0.00000 0.02087 0.02193 -3.13187 D40 -1.01131 0.00102 0.00000 0.02180 0.02340 -0.98791 D41 1.03036 0.00435 0.00000 0.01791 0.01953 1.04989 D42 -1.09628 -0.00180 0.00000 -0.01502 -0.01375 -1.11003 D43 1.04621 -0.00398 0.00000 -0.01409 -0.01228 1.03393 D44 3.08788 -0.00066 0.00000 -0.01798 -0.01615 3.07173 D45 3.13018 0.00160 0.00000 0.00300 0.00220 3.13238 D46 -1.25811 -0.00236 0.00000 0.00270 0.00139 -1.25672 D47 0.68185 0.00296 0.00000 0.03201 0.03116 0.71301 D48 -1.04353 0.00330 0.00000 0.00021 -0.00170 -1.04523 D49 0.85137 -0.00066 0.00000 -0.00009 -0.00251 0.84886 D50 2.79133 0.00465 0.00000 0.02922 0.02726 2.81859 D51 -2.54787 0.00474 0.00000 -0.00811 -0.00865 -2.55652 D52 1.69364 0.00159 0.00000 -0.00402 -0.00478 1.68886 D53 -0.40538 0.00263 0.00000 -0.00733 -0.00718 -0.41256 D54 1.01131 -0.00155 0.00000 -0.02280 -0.02340 0.98791 D55 -1.03036 -0.00470 0.00000 -0.01871 -0.01953 -1.04989 D56 -3.12938 -0.00366 0.00000 -0.02201 -0.02193 3.13187 D57 -1.04621 0.00219 0.00000 0.01148 0.01228 -1.03393 D58 -3.08788 -0.00096 0.00000 0.01557 0.01615 -3.07173 D59 1.09628 0.00008 0.00000 0.01226 0.01375 1.11003 D60 2.22562 -0.01421 0.00000 -0.06616 -0.06605 2.15957 D61 2.30712 -0.00713 0.00000 -0.04670 -0.04674 2.26038 D62 0.40558 -0.00868 0.00000 -0.05418 -0.05348 0.35211 D63 -2.17258 -0.00873 0.00000 -0.05765 -0.05739 -2.22997 D64 -1.42121 -0.00031 0.00000 0.02191 0.01339 -1.40782 D65 -1.33972 0.00677 0.00000 0.04138 0.03270 -1.30702 D66 3.04194 0.00522 0.00000 0.03390 0.02596 3.06790 D67 0.46377 0.00517 0.00000 0.03042 0.02205 0.48582 D68 0.28505 -0.00394 0.00000 -0.01264 -0.01132 0.27372 D69 0.36654 0.00314 0.00000 0.00682 0.00799 0.37453 D70 -1.53499 0.00159 0.00000 -0.00066 0.00125 -1.53374 D71 2.17003 0.00154 0.00000 -0.00413 -0.00266 2.16736 D72 -0.64418 0.00981 0.00000 0.07940 0.07619 -0.56799 D73 2.88724 -0.00221 0.00000 0.01125 0.01539 2.90263 D74 1.20210 0.01038 0.00000 0.05233 0.04839 1.25049 D75 0.07610 0.00137 0.00000 -0.00216 -0.00563 0.07046 D76 -1.80774 0.00046 0.00000 -0.01031 -0.01294 -1.82068 D77 2.44150 0.00441 0.00000 -0.00046 -0.00550 2.43600 D78 0.00000 -0.00053 0.00000 -0.00107 0.00000 0.00000 D79 -0.54467 -0.00465 0.00000 0.01120 0.01340 -0.53127 D80 -2.21426 -0.00777 0.00000 -0.01987 -0.01662 -2.23088 D81 1.64077 -0.00777 0.00000 -0.03615 -0.03527 1.60550 D82 0.54467 0.00310 0.00000 -0.01437 -0.01340 0.53127 D83 0.00000 -0.00102 0.00000 -0.00210 0.00000 0.00000 D84 -1.66959 -0.00413 0.00000 -0.03317 -0.03002 -1.69961 D85 2.18544 -0.00413 0.00000 -0.04945 -0.04867 2.13676 D86 2.21426 0.00535 0.00000 0.01612 0.01662 2.23088 D87 1.66959 0.00123 0.00000 0.02840 0.03002 1.69961 D88 0.00000 -0.00188 0.00000 -0.00268 0.00000 0.00000 D89 -2.42816 -0.00188 0.00000 -0.01895 -0.01865 -2.44681 D90 -1.64077 0.00744 0.00000 0.03479 0.03527 -1.60550 D91 -2.18544 0.00332 0.00000 0.04707 0.04867 -2.13676 D92 2.42816 0.00021 0.00000 0.01600 0.01865 2.44681 D93 0.00000 0.00020 0.00000 -0.00028 0.00000 0.00000 D94 -2.22562 0.01790 0.00000 0.06988 0.06605 -2.15957 D95 1.42121 0.00029 0.00000 -0.02296 -0.01339 1.40782 D96 -2.30712 0.01221 0.00000 0.05206 0.04674 -2.26038 D97 1.33972 -0.00540 0.00000 -0.04079 -0.03270 1.30702 D98 -0.40558 0.01138 0.00000 0.05858 0.05348 -0.35211 D99 -3.04194 -0.00623 0.00000 -0.03426 -0.02596 -3.06790 D100 2.17258 0.01067 0.00000 0.06101 0.05739 2.22997 D101 -0.46377 -0.00694 0.00000 -0.03183 -0.02205 -0.48582 D102 0.64418 -0.00993 0.00000 -0.08038 -0.07619 0.56799 D103 -2.88724 0.00589 0.00000 -0.00838 -0.01539 -2.90263 D104 0.00000 0.00089 0.00000 0.00153 0.00000 0.00000 D105 -2.11375 0.00186 0.00000 -0.00996 -0.01677 -2.13053 D106 2.05683 0.00443 0.00000 0.01122 0.01142 2.06825 D107 2.11375 0.00401 0.00000 0.01777 0.01677 2.13053 D108 0.00000 0.00498 0.00000 0.00629 0.00000 0.00000 D109 -2.11260 0.00756 0.00000 0.02747 0.02819 -2.08441 D110 -2.05683 -0.00383 0.00000 -0.01003 -0.01142 -2.06825 D111 2.11260 -0.00286 0.00000 -0.02151 -0.02819 2.08441 D112 0.00000 -0.00028 0.00000 -0.00033 0.00000 0.00000 D113 -0.72271 0.00178 0.00000 -0.00661 -0.00385 -0.72656 D114 1.43765 0.00691 0.00000 0.00884 0.01228 1.44992 D115 -2.72543 -0.00069 0.00000 -0.01100 -0.01289 -2.73832 Item Value Threshold Converged? Maximum Force 0.057862 0.000450 NO RMS Force 0.011312 0.000300 NO Maximum Displacement 0.100758 0.001800 NO RMS Displacement 0.023582 0.001200 NO Predicted change in Energy=-3.807883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034627 -0.845783 0.714457 2 6 0 -2.034627 -0.845783 -0.714457 3 6 0 -1.338098 0.126370 -1.358516 4 6 0 -1.338098 0.126370 1.358516 5 1 0 -2.569599 -1.622294 1.269195 6 1 0 -2.569599 -1.622294 -1.269195 7 1 0 -1.332052 0.109700 -2.459046 8 1 0 -1.332052 0.109700 2.459046 9 6 0 1.314862 -0.083830 -1.131649 10 6 0 0.310170 -1.112792 -0.689220 11 6 0 0.310170 -1.112792 0.689220 12 6 0 1.314862 -0.083830 1.131649 13 8 0 2.170671 0.109911 0.000000 14 1 0 0.244387 -1.947110 -1.386550 15 1 0 0.244387 -1.947110 1.386550 16 8 0 1.758380 0.280680 2.195503 17 8 0 1.758380 0.280680 -2.195503 18 6 0 -1.023846 1.436522 0.778824 19 1 0 -0.034626 1.769088 1.161806 20 1 0 -1.802990 2.137821 1.152037 21 6 0 -1.023846 1.436522 -0.778824 22 1 0 -0.034626 1.769088 -1.161806 23 1 0 -1.802990 2.137821 -1.152037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428914 0.000000 3 C 2.393209 1.358325 0.000000 4 C 1.358325 2.393209 2.717032 0.000000 5 H 1.094028 2.196370 3.388109 2.140654 0.000000 6 H 2.196370 1.094028 2.140654 3.388109 2.538389 7 H 3.387873 2.109538 1.100673 3.817603 4.293146 8 H 2.109538 3.387873 3.817603 1.100673 2.438662 9 C 3.899712 3.460303 2.670927 3.644626 4.818709 10 C 2.745846 2.360085 2.168010 2.906120 3.519665 11 C 2.360085 2.745846 2.906120 2.168010 2.981447 12 C 3.460303 3.899712 3.644626 2.670927 4.180290 13 O 4.371307 4.371307 3.762619 3.762619 5.203993 14 H 3.289537 2.618880 2.608518 3.786682 3.882911 15 H 2.618880 3.289537 3.786682 2.608518 2.835100 16 O 4.224845 4.911587 4.716253 3.211314 4.817754 17 O 4.911587 4.224845 3.211314 4.716253 5.861471 18 C 2.496945 2.908690 2.526553 1.466729 3.462104 19 H 3.322300 3.789184 3.278656 2.106242 4.235456 20 H 3.024405 3.526946 3.250374 2.074775 3.839255 21 C 2.908690 2.496945 1.466729 2.526553 3.992503 22 H 3.789184 3.322300 2.106242 3.278656 4.882348 23 H 3.526946 3.024405 2.074775 3.250374 4.537457 6 7 8 9 10 6 H 0.000000 7 H 2.438662 0.000000 8 H 4.293146 4.918092 0.000000 9 C 4.180290 2.967421 4.465053 0.000000 10 C 2.981447 2.706227 3.755390 1.504631 0.000000 11 C 3.519665 3.755390 2.706227 2.320287 1.378439 12 C 4.818709 4.465053 2.967421 2.263298 2.320287 13 O 5.203993 4.279717 4.279717 1.431983 2.330556 14 H 2.835100 2.804617 4.637266 2.163955 1.089349 15 H 3.882911 4.637266 2.804617 3.310446 2.238131 16 O 5.861471 5.589708 3.106358 3.376317 3.515779 17 O 4.817754 3.106358 5.589708 1.208868 2.511567 18 C 3.992503 3.512726 2.163006 3.380965 3.230131 19 H 4.882348 4.188968 2.473806 3.242585 3.442443 20 H 4.537457 4.168330 2.458318 4.457797 4.292104 21 C 3.462104 2.163006 3.512726 2.811673 2.878650 22 H 4.235456 2.473806 4.188968 2.292451 2.940656 23 H 3.839255 2.458318 4.168330 3.828465 3.904629 11 12 13 14 15 11 C 0.000000 12 C 1.504631 0.000000 13 O 2.330556 1.431983 0.000000 14 H 2.238131 3.310446 3.140768 0.000000 15 H 1.089349 2.163955 3.140768 2.773099 0.000000 16 O 2.511567 1.208868 2.240397 4.481777 2.812406 17 O 3.515779 3.376317 2.240397 2.812406 4.481777 18 C 2.878650 2.811673 3.545617 4.212626 3.664247 19 H 2.940656 2.292451 2.994328 4.514653 3.733428 20 H 3.904629 3.828465 4.607558 5.227124 4.575304 21 C 3.230131 3.380965 3.545617 3.664247 4.212626 22 H 3.442443 3.242585 2.994328 3.733428 4.514653 23 H 4.292104 4.457797 4.607558 4.575304 5.227124 16 17 18 19 20 16 O 0.000000 17 O 4.391006 0.000000 18 C 3.329224 4.233600 0.000000 19 H 2.549266 4.086778 1.111680 0.000000 20 H 4.149837 5.228609 1.112733 1.806425 0.000000 21 C 4.233600 3.329224 1.557647 2.203452 2.197068 22 H 4.086778 2.549266 2.203452 2.323612 2.935463 23 H 5.228609 4.149837 2.197068 2.935463 2.304073 21 22 23 21 C 0.000000 22 H 1.111680 0.000000 23 H 1.112733 1.806425 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783105 -2.074935 0.714457 2 6 0 0.783105 -2.074935 -0.714457 3 6 0 -0.165511 -1.346677 -1.358516 4 6 0 -0.165511 -1.346677 1.358516 5 1 0 1.541522 -2.635264 1.269195 6 1 0 1.541522 -2.635264 -1.269195 7 1 0 -0.148651 -1.341185 -2.459046 8 1 0 -0.148651 -1.341185 2.459046 9 6 0 0.132201 1.297892 -1.131649 10 6 0 1.127417 0.259762 -0.689220 11 6 0 1.127417 0.259762 0.689220 12 6 0 0.132201 1.297892 1.131649 13 8 0 -0.033167 2.159634 0.000000 14 1 0 1.959107 0.166458 -1.386550 15 1 0 1.959107 0.166458 1.386550 16 8 0 -0.217460 1.753208 2.195503 17 8 0 -0.217460 1.753208 -2.195503 18 6 0 -1.464568 -0.989322 0.778824 19 1 0 -1.764279 0.010343 1.161806 20 1 0 -2.191220 -1.744877 1.152037 21 6 0 -1.464568 -0.989322 -0.778824 22 1 0 -1.764279 0.010343 -1.161806 23 1 0 -2.191220 -1.744877 -1.152037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033813 0.9423691 0.7213468 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 474.8183434245 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.005932 Ang= 0.68 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 12 Cut=1.00D-07 Err=7.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.101863107079E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035484871 -0.006419306 -0.025182059 2 6 -0.035484871 -0.006419306 0.025182059 3 6 -0.014444435 0.001879385 -0.023804856 4 6 -0.014444435 0.001879385 0.023804856 5 1 0.001504409 -0.005877862 0.000026498 6 1 0.001504409 -0.005877862 -0.000026498 7 1 0.007270459 -0.001874042 -0.005386126 8 1 0.007270459 -0.001874042 0.005386126 9 6 0.030622743 -0.043957862 0.025382630 10 6 0.032811694 0.006680972 -0.020710505 11 6 0.032811694 0.006680972 0.020710505 12 6 0.030622743 -0.043957862 -0.025382630 13 8 -0.030087472 0.035407810 0.000000000 14 1 -0.013904497 -0.003726802 0.000118049 15 1 -0.013904497 -0.003726802 -0.000118049 16 8 0.001451779 0.015926398 0.019947433 17 8 0.001451779 0.015926398 -0.019947433 18 6 0.003643734 0.003418270 -0.032622011 19 1 0.005226699 0.008375539 0.000710907 20 1 -0.003653976 0.007871406 0.000656054 21 6 0.003643734 0.003418270 0.032622011 22 1 0.005226699 0.008375539 -0.000710907 23 1 -0.003653976 0.007871406 -0.000656054 ------------------------------------------------------------------- Cartesian Forces: Max 0.043957862 RMS 0.017939757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023653293 RMS 0.005920156 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03272 0.00128 0.00279 0.00534 0.00793 Eigenvalues --- 0.00975 0.01129 0.01215 0.01278 0.01536 Eigenvalues --- 0.01558 0.01975 0.02179 0.02228 0.02369 Eigenvalues --- 0.02622 0.02952 0.03165 0.03342 0.03443 Eigenvalues --- 0.03535 0.03660 0.03851 0.04126 0.04216 Eigenvalues --- 0.04309 0.04565 0.04963 0.05356 0.05677 Eigenvalues --- 0.06314 0.06835 0.07304 0.07914 0.09128 Eigenvalues --- 0.09491 0.10863 0.11721 0.12895 0.13115 Eigenvalues --- 0.17031 0.19985 0.20675 0.25208 0.33848 Eigenvalues --- 0.37903 0.39568 0.39866 0.40109 0.40323 Eigenvalues --- 0.40402 0.40700 0.41559 0.41804 0.42851 Eigenvalues --- 0.46239 0.55169 0.60495 0.65319 0.71922 Eigenvalues --- 0.79338 1.60873 1.61721 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D11 1 -0.42531 -0.39534 -0.19709 0.19388 0.15809 D21 D37 D36 D80 A37 1 -0.15787 0.15496 0.15415 -0.14730 0.14698 RFO step: Lambda0=5.083127352D-05 Lambda=-4.10983649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.02262975 RMS(Int)= 0.00105723 Iteration 2 RMS(Cart)= 0.00077074 RMS(Int)= 0.00053570 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00053570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053570 ClnCor: largest displacement from symmetrization is 1.88D-02 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70026 -0.00793 0.00000 -0.01835 -0.01489 2.68537 R2 2.56686 0.02050 0.00000 0.02703 0.02368 2.59054 R3 2.06741 0.00345 0.00000 0.00688 0.00688 2.07430 R4 4.45991 0.02365 0.00000 0.14856 0.14816 4.60808 R5 2.56686 0.01940 0.00000 0.02692 0.02368 2.59054 R6 2.06741 0.00345 0.00000 0.00686 0.00688 2.07430 R7 4.45991 0.02254 0.00000 0.15020 0.14816 4.60808 R8 2.07997 0.00545 0.00000 0.00477 0.00477 2.08474 R9 4.09695 0.00993 0.00000 0.04552 0.04553 4.14248 R10 2.77172 0.01869 0.00000 0.03235 0.03544 2.80715 R11 2.07997 0.00545 0.00000 0.00471 0.00477 2.08474 R12 4.09695 0.01266 0.00000 0.05097 0.04553 4.14248 R13 2.77172 0.02305 0.00000 0.03233 0.03544 2.80715 R14 2.84334 0.00599 0.00000 -0.00860 -0.00911 2.83423 R15 2.70606 -0.00644 0.00000 -0.01796 -0.01801 2.68805 R16 2.28443 0.02289 0.00000 0.01710 0.01753 2.30196 R17 4.33210 0.00841 0.00000 0.04646 0.06365 4.39575 R18 2.60487 0.01294 0.00000 0.02650 0.02853 2.63341 R19 2.05857 0.00362 0.00000 0.00478 0.00478 2.06335 R20 2.84334 0.00315 0.00000 -0.01000 -0.00911 2.83423 R21 2.05857 0.00362 0.00000 0.00487 0.00478 2.06335 R22 2.70606 -0.00706 0.00000 -0.01585 -0.01801 2.68805 R23 2.28443 0.02289 0.00000 0.01691 0.01753 2.30196 R24 2.10077 0.00740 0.00000 0.01627 0.01627 2.11704 R25 2.10276 0.00774 0.00000 0.01651 0.01651 2.11927 R26 2.94353 -0.01688 0.00000 -0.04375 -0.04443 2.89910 R27 2.10077 0.00766 0.00000 0.01732 0.01627 2.11704 R28 2.10276 0.00774 0.00000 0.01648 0.01651 2.11927 A1 2.06480 0.00085 0.00000 0.00667 0.00580 2.07061 A2 2.10257 -0.00110 0.00000 -0.00660 -0.00560 2.09696 A3 1.56010 0.00237 0.00000 0.00554 0.00506 1.56516 A4 2.11567 0.00021 0.00000 -0.00075 -0.00170 2.11397 A5 1.99429 -0.00040 0.00000 -0.00752 -0.00695 1.98734 A6 2.06480 0.00120 0.00000 0.00582 0.00580 2.07061 A7 2.10257 -0.00077 0.00000 -0.00516 -0.00560 2.09696 A8 1.56010 0.00242 0.00000 0.00523 0.00506 1.56516 A9 2.11567 -0.00048 0.00000 -0.00136 -0.00170 2.11397 A10 1.99429 -0.00029 0.00000 -0.00636 -0.00695 1.98734 A11 2.05564 0.00222 0.00000 0.01254 0.01273 2.06837 A12 2.16731 -0.00407 0.00000 -0.02366 -0.02283 2.14449 A13 1.87113 -0.00297 0.00000 -0.03513 -0.03511 1.83602 A14 1.99054 0.00299 0.00000 0.01710 0.01574 2.00628 A15 1.79840 -0.00325 0.00000 -0.02758 -0.02623 1.77218 A16 2.05564 0.00172 0.00000 0.01149 0.01273 2.06837 A17 2.16731 -0.00387 0.00000 -0.02308 -0.02283 2.14449 A18 1.87113 -0.00275 0.00000 -0.03427 -0.03511 1.83602 A19 1.99054 0.00326 0.00000 0.01758 0.01574 2.00628 A20 1.79840 -0.00275 0.00000 -0.02593 -0.02623 1.77218 A21 1.83300 0.00287 0.00000 0.03143 0.02825 1.86125 A22 2.36024 0.00188 0.00000 0.00414 -0.00157 2.35866 A23 1.73508 -0.00042 0.00000 -0.02593 -0.02501 1.71007 A24 2.02129 -0.00076 0.00000 0.00358 0.00435 2.02564 A25 1.82642 -0.00764 0.00000 -0.06636 -0.06688 1.75954 A26 1.53147 -0.00291 0.00000 -0.01501 -0.00737 1.52410 A27 2.19308 0.00452 0.00000 0.02163 0.02104 2.21413 A28 1.58149 -0.00199 0.00000 -0.00585 -0.00506 1.57643 A29 1.59060 -0.00302 0.00000 -0.04302 -0.04377 1.54684 A30 1.59681 0.00296 0.00000 0.03360 0.03375 1.63055 A31 1.88464 0.00016 0.00000 -0.00201 -0.00287 1.88176 A32 1.76626 -0.00271 0.00000 -0.03733 -0.03833 1.72794 A33 1.86925 -0.00290 0.00000 -0.00111 -0.00263 1.86662 A34 1.95612 0.00396 0.00000 0.03423 0.03512 1.99124 A35 2.26547 -0.00047 0.00000 -0.01671 -0.01620 2.24927 A36 1.58149 -0.00280 0.00000 -0.00492 -0.00506 1.57643 A37 2.19308 0.00559 0.00000 0.02194 0.02104 2.21413 A38 1.59060 -0.00223 0.00000 -0.04358 -0.04377 1.54684 A39 1.88464 -0.00127 0.00000 -0.00333 -0.00287 1.88176 A40 1.59681 0.00386 0.00000 0.03350 0.03375 1.63055 A41 1.76626 -0.00143 0.00000 -0.03618 -0.03833 1.72794 A42 1.86925 -0.00273 0.00000 -0.00086 -0.00263 1.86662 A43 2.26547 -0.00009 0.00000 -0.01548 -0.01620 2.24927 A44 1.95612 0.00290 0.00000 0.03266 0.03512 1.99124 A45 1.83300 0.00434 0.00000 0.03177 0.02825 1.86125 A46 2.36024 0.00238 0.00000 0.00485 -0.00157 2.35866 A47 2.02129 -0.00192 0.00000 0.00394 0.00435 2.02564 A48 1.82249 0.00664 0.00000 0.02556 0.02286 1.84534 A49 1.89834 0.00242 0.00000 0.00968 0.00997 1.90831 A50 1.85499 0.00253 0.00000 0.00679 0.00746 1.86245 A51 1.97711 0.00144 0.00000 0.00957 0.00980 1.98691 A52 1.89545 -0.00143 0.00000 -0.01650 -0.01655 1.87890 A53 1.92251 -0.00279 0.00000 -0.00894 -0.00892 1.91359 A54 1.91283 -0.00208 0.00000 -0.00119 -0.00262 1.91021 A55 1.97711 0.00484 0.00000 0.01150 0.00980 1.98691 A56 1.89834 -0.00131 0.00000 0.00372 0.00997 1.90831 A57 1.85499 0.00065 0.00000 0.00520 0.00746 1.86245 A58 1.92251 -0.00242 0.00000 -0.00618 -0.00892 1.91359 A59 1.91283 -0.00274 0.00000 -0.00160 -0.00262 1.91021 A60 1.89545 0.00099 0.00000 -0.01330 -0.01655 1.87890 A61 1.85198 0.00222 0.00000 0.01457 0.00723 1.85921 D1 0.00000 0.00057 0.00000 0.00186 0.00000 0.00000 D2 3.12316 -0.00279 0.00000 -0.04086 -0.04262 3.08054 D3 1.06248 -0.00380 0.00000 -0.03513 -0.03594 1.02654 D4 -3.12316 0.00336 0.00000 0.04312 0.04262 -3.08054 D5 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D6 -2.06068 -0.00102 0.00000 0.00613 0.00668 -2.05400 D7 -1.06248 0.00411 0.00000 0.03578 0.03594 -1.02654 D8 2.06068 0.00075 0.00000 -0.00695 -0.00668 2.05400 D9 0.00000 -0.00027 0.00000 -0.00122 0.00000 0.00000 D10 -3.12658 0.00241 0.00000 0.03630 0.03712 -3.08946 D11 0.43160 -0.00159 0.00000 0.01459 0.01671 0.44831 D12 -0.00356 -0.00041 0.00000 -0.00535 -0.00598 -0.00954 D13 -2.72857 -0.00441 0.00000 -0.02706 -0.02638 -2.75496 D14 0.00000 0.00045 0.00000 0.00209 0.00000 0.00000 D15 1.94935 -0.00352 0.00000 0.00369 -0.00105 1.94829 D16 -2.26596 0.00071 0.00000 0.01908 0.01661 -2.24934 D17 2.15484 0.00036 0.00000 -0.00458 -0.00564 2.14921 D18 -2.17900 -0.00362 0.00000 -0.00298 -0.00669 -2.18568 D19 -0.11111 0.00061 0.00000 0.01241 0.01097 -0.10014 D20 3.12658 -0.00294 0.00000 -0.03767 -0.03712 3.08946 D21 -0.43160 0.00112 0.00000 -0.01608 -0.01671 -0.44831 D22 0.00356 0.00045 0.00000 0.00543 0.00598 0.00954 D23 2.72857 0.00451 0.00000 0.02702 0.02638 2.75496 D24 -1.94935 0.00433 0.00000 0.00162 0.00105 -1.94829 D25 0.00000 0.00045 0.00000 0.00209 0.00000 0.00000 D26 2.26596 -0.00018 0.00000 -0.01614 -0.01661 2.24934 D27 2.17900 0.00399 0.00000 0.00649 0.00669 2.18568 D28 -2.15484 0.00012 0.00000 0.00696 0.00564 -2.14921 D29 0.11111 -0.00051 0.00000 -0.01127 -0.01097 0.10014 D30 1.25672 0.00108 0.00000 -0.01557 -0.01491 1.24181 D31 -3.13238 -0.00094 0.00000 -0.00523 -0.00614 -3.13852 D32 -0.71301 -0.00335 0.00000 -0.05410 -0.05325 -0.76626 D33 -0.84886 0.00062 0.00000 -0.00546 -0.00557 -0.85443 D34 1.04523 -0.00139 0.00000 0.00488 0.00319 1.04842 D35 -2.81859 -0.00380 0.00000 -0.04399 -0.04392 -2.86251 D36 0.41256 -0.00118 0.00000 0.01418 0.01639 0.42895 D37 2.55652 -0.00194 0.00000 0.01681 0.01906 2.57558 D38 -1.68886 -0.00109 0.00000 0.00588 0.00866 -1.68020 D39 -3.13187 0.00266 0.00000 0.03453 0.03590 -3.09597 D40 -0.98791 0.00191 0.00000 0.03716 0.03857 -0.94934 D41 1.04989 0.00275 0.00000 0.02623 0.02817 1.07807 D42 -1.11003 -0.00144 0.00000 -0.01605 -0.01445 -1.12448 D43 1.03393 -0.00220 0.00000 -0.01342 -0.01178 1.02215 D44 3.07173 -0.00135 0.00000 -0.02435 -0.02218 3.04956 D45 3.13238 0.00114 0.00000 0.00768 0.00614 3.13852 D46 -1.25672 -0.00057 0.00000 0.01807 0.01491 -1.24181 D47 0.71301 0.00311 0.00000 0.05509 0.05325 0.76626 D48 -1.04523 0.00225 0.00000 -0.00068 -0.00319 -1.04842 D49 0.84886 0.00053 0.00000 0.00971 0.00557 0.85443 D50 2.81859 0.00422 0.00000 0.04673 0.04392 2.86251 D51 -2.55652 0.00153 0.00000 -0.01812 -0.01906 -2.57558 D52 1.68886 0.00067 0.00000 -0.00726 -0.00866 1.68020 D53 -0.41256 0.00069 0.00000 -0.01600 -0.01639 -0.42895 D54 0.98791 -0.00209 0.00000 -0.03826 -0.03857 0.94934 D55 -1.04989 -0.00295 0.00000 -0.02740 -0.02817 -1.07807 D56 3.13187 -0.00293 0.00000 -0.03613 -0.03590 3.09597 D57 -1.03393 0.00132 0.00000 0.01007 0.01178 -1.02215 D58 -3.07173 0.00045 0.00000 0.02093 0.02218 -3.04956 D59 1.11003 0.00048 0.00000 0.01220 0.01445 1.12448 D60 2.15957 -0.00963 0.00000 -0.07051 -0.07030 2.08927 D61 2.26038 -0.00608 0.00000 -0.06346 -0.06369 2.19668 D62 0.35211 -0.00685 0.00000 -0.07244 -0.07173 0.28037 D63 -2.22997 -0.00730 0.00000 -0.08576 -0.08592 -2.31590 D64 -1.40782 0.00204 0.00000 0.04818 0.03939 -1.36844 D65 -1.30702 0.00558 0.00000 0.05524 0.04599 -1.26103 D66 3.06790 0.00481 0.00000 0.04625 0.03795 3.10585 D67 0.48582 0.00436 0.00000 0.03293 0.02376 0.50958 D68 0.27372 -0.00208 0.00000 0.00084 0.00275 0.27647 D69 0.37453 0.00146 0.00000 0.00790 0.00935 0.38388 D70 -1.53374 0.00070 0.00000 -0.00109 0.00131 -1.53243 D71 2.16736 0.00024 0.00000 -0.01440 -0.01288 2.15449 D72 -0.56799 0.00997 0.00000 0.11776 0.11411 -0.45388 D73 2.90263 0.00042 0.00000 0.02757 0.03167 2.93430 D74 1.25049 0.00787 0.00000 0.07738 0.07249 1.32298 D75 0.07046 0.00059 0.00000 -0.00549 -0.00914 0.06132 D76 -1.82068 -0.00033 0.00000 -0.01309 -0.01578 -1.83647 D77 2.43600 0.00190 0.00000 -0.00714 -0.01437 2.42163 D78 0.00000 -0.00028 0.00000 -0.00126 0.00000 0.00000 D79 -0.53127 -0.00165 0.00000 0.01295 0.01549 -0.51578 D80 -2.23088 -0.00448 0.00000 -0.02270 -0.01997 -2.25085 D81 1.60550 -0.00552 0.00000 -0.06272 -0.06093 1.54457 D82 0.53127 0.00080 0.00000 -0.01673 -0.01549 0.51578 D83 0.00000 -0.00058 0.00000 -0.00252 0.00000 0.00000 D84 -1.69961 -0.00341 0.00000 -0.03817 -0.03545 -1.73507 D85 2.13676 -0.00445 0.00000 -0.07819 -0.07641 2.06035 D86 2.23088 0.00307 0.00000 0.01940 0.01997 2.25085 D87 1.69961 0.00169 0.00000 0.03362 0.03545 1.73507 D88 0.00000 -0.00114 0.00000 -0.00204 0.00000 0.00000 D89 -2.44681 -0.00218 0.00000 -0.04206 -0.04096 -2.48777 D90 -1.60550 0.00534 0.00000 0.06030 0.06093 -1.54457 D91 -2.13676 0.00396 0.00000 0.07451 0.07641 -2.06035 D92 2.44681 0.00113 0.00000 0.03886 0.04096 2.48777 D93 0.00000 0.00009 0.00000 -0.00116 0.00000 0.00000 D94 -2.15957 0.01173 0.00000 0.07258 0.07030 -2.08927 D95 1.40782 -0.00212 0.00000 -0.05035 -0.03939 1.36844 D96 -2.26038 0.00895 0.00000 0.06851 0.06369 -2.19668 D97 1.30702 -0.00490 0.00000 -0.05442 -0.04599 1.26103 D98 -0.35211 0.00854 0.00000 0.07611 0.07173 -0.28037 D99 -3.06790 -0.00531 0.00000 -0.04683 -0.03795 -3.10585 D100 2.22997 0.00853 0.00000 0.08981 0.08592 2.31590 D101 -0.48582 -0.00532 0.00000 -0.03313 -0.02376 -0.50958 D102 0.56799 -0.01018 0.00000 -0.11883 -0.11411 0.45388 D103 -2.90263 0.00138 0.00000 -0.02526 -0.03167 -2.93430 D104 0.00000 0.00047 0.00000 0.00166 0.00000 0.00000 D105 -2.13053 0.00055 0.00000 -0.00669 -0.01321 -2.14374 D106 2.06825 0.00252 0.00000 0.01447 0.01397 2.08222 D107 2.13053 0.00255 0.00000 0.01433 0.01321 2.14374 D108 0.00000 0.00263 0.00000 0.00598 0.00000 0.00000 D109 -2.08441 0.00460 0.00000 0.02714 0.02718 -2.05723 D110 -2.06825 -0.00222 0.00000 -0.01221 -0.01397 -2.08222 D111 2.08441 -0.00215 0.00000 -0.02056 -0.02718 2.05723 D112 0.00000 -0.00018 0.00000 0.00061 0.00000 0.00000 D113 -0.72656 0.00009 0.00000 -0.00602 -0.00295 -0.72951 D114 1.44992 0.00367 0.00000 0.00686 0.01019 1.46011 D115 -2.73832 -0.00051 0.00000 -0.00704 -0.00812 -2.74643 Item Value Threshold Converged? Maximum Force 0.023653 0.000450 NO RMS Force 0.005920 0.000300 NO Maximum Displacement 0.137301 0.001800 NO RMS Displacement 0.022319 0.001200 NO Predicted change in Energy=-2.379921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083942 -0.843843 0.710518 2 6 0 -2.083942 -0.843843 -0.710518 3 6 0 -1.353818 0.112464 -1.367512 4 6 0 -1.353818 0.112464 1.367512 5 1 0 -2.612844 -1.632033 1.261792 6 1 0 -2.612844 -1.632033 -1.261792 7 1 0 -1.314778 0.080348 -2.469550 8 1 0 -1.314778 0.080348 2.469550 9 6 0 1.357306 -0.094281 -1.134005 10 6 0 0.340349 -1.106236 -0.696769 11 6 0 0.340349 -1.106236 0.696769 12 6 0 1.357306 -0.094281 1.134005 13 8 0 2.170178 0.182567 0.000000 14 1 0 0.226747 -1.948671 -1.382042 15 1 0 0.226747 -1.948671 1.382042 16 8 0 1.787012 0.289992 2.207114 17 8 0 1.787012 0.289992 -2.207114 18 6 0 -1.027254 1.431358 0.767069 19 1 0 -0.029150 1.773481 1.143619 20 1 0 -1.798012 2.155382 1.140447 21 6 0 -1.027254 1.431358 -0.767069 22 1 0 -0.029150 1.773481 -1.143619 23 1 0 -1.798012 2.155382 -1.140447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421037 0.000000 3 C 2.401211 1.370856 0.000000 4 C 1.370856 2.401211 2.735023 0.000000 5 H 1.097671 2.188833 3.397301 2.153971 0.000000 6 H 2.188833 1.097671 2.153971 3.397301 2.523584 7 H 3.399791 2.130712 1.103197 3.837395 4.305826 8 H 2.130712 3.399791 3.837395 1.103197 2.464934 9 C 3.975714 3.547305 2.729004 3.694661 4.885347 10 C 2.815403 2.438489 2.192105 2.935419 3.582426 11 C 2.438489 2.815403 2.935419 2.192105 3.052386 12 C 3.547305 3.975714 3.694661 2.729004 4.259472 13 O 4.433497 4.433497 3.780681 3.780681 5.268984 14 H 3.307376 2.647805 2.597436 3.782394 3.892736 15 H 2.647805 3.307376 3.782394 2.597436 2.859719 16 O 4.302286 4.978197 4.761752 3.255958 4.893521 17 O 4.978197 4.302286 3.255958 4.761752 5.923363 18 C 2.509249 2.911425 2.530328 1.485482 3.484711 19 H 3.355613 3.809250 3.289301 2.136317 4.276327 20 H 3.043345 3.535984 3.265070 2.102946 3.875976 21 C 2.911425 2.509249 1.485482 2.530328 4.001842 22 H 3.809250 3.355613 2.136317 3.289301 4.904998 23 H 3.535984 3.043345 2.102946 3.265070 4.558423 6 7 8 9 10 6 H 0.000000 7 H 2.464934 0.000000 8 H 4.305826 4.939100 0.000000 9 C 4.259472 2.992359 4.489559 0.000000 10 C 3.052386 2.700033 3.764705 1.499810 0.000000 11 C 3.582426 3.764705 2.700033 2.325938 1.393538 12 C 4.885347 4.489559 2.992359 2.268009 2.325938 13 O 5.268984 4.272475 4.272475 1.422453 2.344093 14 H 2.859719 2.770539 4.618222 2.185966 1.091880 15 H 3.892736 4.618222 2.770539 3.323765 2.245898 16 O 5.923363 5.615714 3.119924 3.390485 3.531972 17 O 4.893521 3.119924 5.615714 1.218145 2.514643 18 C 4.001842 3.519034 2.192337 3.409954 3.233040 19 H 4.904998 4.192199 2.505521 3.255514 3.437489 20 H 4.558423 4.191821 2.511135 4.493345 4.311160 21 C 3.484711 2.192337 3.519034 2.854531 2.883516 22 H 4.276327 2.505521 4.192199 2.326132 2.937512 23 H 3.875976 2.511135 4.191821 3.875185 3.925250 11 12 13 14 15 11 C 0.000000 12 C 1.499810 0.000000 13 O 2.344093 1.422453 0.000000 14 H 2.245898 3.323765 3.198303 0.000000 15 H 1.091880 2.185966 3.198303 2.764084 0.000000 16 O 2.514643 1.218145 2.242702 4.508668 2.850752 17 O 3.531972 3.390485 2.242702 2.850752 4.508668 18 C 2.883516 2.854531 3.517307 4.197117 3.657227 19 H 2.937512 2.326132 2.945491 4.505426 3.738549 20 H 3.925250 3.875185 4.575932 5.225500 4.582714 21 C 3.233040 3.409954 3.517307 3.657227 4.197117 22 H 3.437489 3.255514 2.945491 3.738549 4.505426 23 H 4.311160 4.493345 4.575932 4.582714 5.225500 16 17 18 19 20 16 O 0.000000 17 O 4.414229 0.000000 18 C 3.361033 4.250715 0.000000 19 H 2.574918 4.089816 1.120291 0.000000 20 H 4.179696 5.247689 1.121467 1.809622 0.000000 21 C 4.250715 3.361033 1.534138 2.182657 2.181031 22 H 4.089816 2.574918 2.182657 2.287239 2.914049 23 H 5.247689 4.179696 2.181031 2.914049 2.280894 21 22 23 21 C 0.000000 22 H 1.120291 0.000000 23 H 1.121467 1.809622 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757362 -2.138618 0.710518 2 6 0 0.757362 -2.138618 -0.710518 3 6 0 -0.164707 -1.365705 -1.367512 4 6 0 -0.164707 -1.365705 1.367512 5 1 0 1.520650 -2.702862 1.261792 6 1 0 1.520650 -2.702862 -1.261792 7 1 0 -0.130846 -1.328168 -2.469550 8 1 0 -0.130846 -1.328168 2.469550 9 6 0 0.165278 1.333193 -1.134005 10 6 0 1.129874 0.271210 -0.696769 11 6 0 1.129874 0.271210 0.696769 12 6 0 0.165278 1.333193 1.134005 13 8 0 -0.074269 2.157828 0.000000 14 1 0 1.966263 0.119364 -1.382042 15 1 0 1.966263 0.119364 1.382042 16 8 0 -0.199030 1.779951 2.207114 17 8 0 -0.199030 1.779951 -2.207114 18 6 0 -1.467363 -0.979423 0.767069 19 1 0 -1.763681 0.033225 1.143619 20 1 0 -2.225733 -1.716412 1.140447 21 6 0 -1.467363 -0.979423 -0.767069 22 1 0 -1.763681 0.033225 -1.143619 23 1 0 -2.225733 -1.716412 -1.140447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1988437 0.9208074 0.7063851 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 472.6938696395 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004024 Ang= 0.46 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 15 Cut=1.00D-07 Err=7.23D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.249718083232E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019884917 0.000604169 -0.014520744 2 6 -0.019884917 0.000604169 0.014520744 3 6 -0.010880070 0.003737155 -0.009382140 4 6 -0.010880070 0.003737155 0.009382140 5 1 0.001854660 -0.002881618 -0.000464044 6 1 0.001854660 -0.002881618 0.000464044 7 1 0.005912780 -0.000834935 -0.001092629 8 1 0.005912780 -0.000834935 0.001092629 9 6 0.025736989 -0.028616368 0.007316610 10 6 0.023405688 0.005589646 -0.005837794 11 6 0.023405688 0.005589646 0.005837794 12 6 0.025736989 -0.028616368 -0.007316610 13 8 -0.022819677 0.026006102 0.000000000 14 1 -0.011761002 -0.000596806 0.001280468 15 1 -0.011761002 -0.000596806 -0.001280468 16 8 -0.003754696 0.007210016 0.002312805 17 8 -0.003754696 0.007210016 -0.002312805 18 6 0.000672631 -0.003839527 -0.011596861 19 1 0.000686667 0.003954630 0.000877841 20 1 -0.000578891 0.002670586 0.000261353 21 6 0.000672631 -0.003839527 0.011596861 22 1 0.000686667 0.003954630 -0.000877841 23 1 -0.000578891 0.002670586 -0.000261353 ------------------------------------------------------------------- Cartesian Forces: Max 0.028616368 RMS 0.010778603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013619837 RMS 0.002900552 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03253 0.00131 0.00280 0.00539 0.00796 Eigenvalues --- 0.00972 0.01129 0.01213 0.01405 0.01543 Eigenvalues --- 0.01613 0.01973 0.02179 0.02254 0.02357 Eigenvalues --- 0.02667 0.02945 0.03131 0.03316 0.03334 Eigenvalues --- 0.03461 0.03646 0.03876 0.04141 0.04206 Eigenvalues --- 0.04296 0.04556 0.04928 0.05334 0.05670 Eigenvalues --- 0.06228 0.06737 0.07297 0.07914 0.09155 Eigenvalues --- 0.09470 0.10670 0.11689 0.12860 0.13097 Eigenvalues --- 0.16793 0.19577 0.20355 0.25097 0.33763 Eigenvalues --- 0.37854 0.39563 0.39866 0.40109 0.40322 Eigenvalues --- 0.40399 0.40696 0.41553 0.41796 0.42856 Eigenvalues --- 0.46206 0.55114 0.60428 0.65226 0.71776 Eigenvalues --- 0.79337 1.60884 1.61714 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D11 1 0.42908 0.39902 0.19337 -0.19009 -0.15558 D21 D37 D36 D53 D80 1 0.15544 -0.15302 -0.15227 0.14472 0.14366 RFO step: Lambda0=1.667465623D-04 Lambda=-2.36841195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.02454417 RMS(Int)= 0.00129539 Iteration 2 RMS(Cart)= 0.00098143 RMS(Int)= 0.00066482 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00066482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066482 ClnCor: largest displacement from symmetrization is 3.17D-02 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68537 -0.00791 0.00000 -0.03319 -0.03071 2.65466 R2 2.59054 0.00680 0.00000 0.01604 0.01498 2.60552 R3 2.07430 0.00094 0.00000 0.00377 0.00377 2.07807 R4 4.60808 0.01362 0.00000 0.14698 0.14698 4.75505 R5 2.59054 0.00642 0.00000 0.01632 0.01498 2.60552 R6 2.07430 0.00094 0.00000 0.00361 0.00377 2.07807 R7 4.60808 0.01316 0.00000 0.14723 0.14698 4.75505 R8 2.08474 0.00133 0.00000 0.00039 0.00039 2.08513 R9 4.14248 0.00635 0.00000 0.02012 0.02013 4.16261 R10 2.80715 0.00228 0.00000 0.01248 0.01255 2.81970 R11 2.08474 0.00133 0.00000 0.00034 0.00039 2.08513 R12 4.14248 0.00796 0.00000 0.03028 0.02013 4.16261 R13 2.80715 0.00364 0.00000 0.01227 0.01255 2.81970 R14 2.83423 0.00186 0.00000 -0.00905 -0.00950 2.82473 R15 2.68805 -0.00546 0.00000 -0.02965 -0.02397 2.66408 R16 2.30196 0.00299 0.00000 0.00580 -0.00169 2.30027 R17 4.39575 0.00404 0.00000 0.04161 0.06614 4.46189 R18 2.63341 0.00100 0.00000 0.01117 0.01607 2.64947 R19 2.06335 0.00088 0.00000 0.00090 0.00090 2.06426 R20 2.83423 0.00078 0.00000 -0.00992 -0.00950 2.82473 R21 2.06335 0.00088 0.00000 0.00085 0.00090 2.06426 R22 2.68805 -0.00579 0.00000 -0.02750 -0.02397 2.66408 R23 2.30196 0.00299 0.00000 0.00562 -0.00169 2.30027 R24 2.11704 0.00211 0.00000 0.00619 0.00619 2.12323 R25 2.11927 0.00221 0.00000 0.00597 0.00597 2.12524 R26 2.89910 -0.00645 0.00000 0.01881 0.02530 2.92440 R27 2.11704 0.00248 0.00000 0.00728 0.00619 2.12323 R28 2.11927 0.00221 0.00000 0.00607 0.00597 2.12524 A1 2.07061 0.00098 0.00000 0.00768 0.00509 2.07570 A2 2.09696 -0.00063 0.00000 -0.00461 -0.00396 2.09300 A3 1.56516 0.00091 0.00000 0.00426 0.00509 1.57025 A4 2.11397 -0.00045 0.00000 -0.00562 -0.00498 2.10899 A5 1.98734 -0.00060 0.00000 -0.00465 -0.00518 1.98216 A6 2.07061 0.00085 0.00000 0.00565 0.00509 2.07570 A7 2.09696 -0.00053 0.00000 -0.00372 -0.00396 2.09300 A8 1.56516 0.00106 0.00000 0.00573 0.00509 1.57025 A9 2.11397 -0.00044 0.00000 -0.00459 -0.00498 2.10899 A10 1.98734 -0.00061 0.00000 -0.00462 -0.00518 1.98216 A11 2.06837 0.00152 0.00000 0.01323 0.01404 2.08241 A12 2.14449 -0.00244 0.00000 -0.01651 -0.01532 2.12916 A13 1.83602 -0.00235 0.00000 -0.04556 -0.04568 1.79034 A14 2.00628 0.00152 0.00000 0.00760 0.00386 2.01014 A15 1.77218 -0.00170 0.00000 -0.02124 -0.01669 1.75549 A16 2.06837 0.00144 0.00000 0.01266 0.01404 2.08241 A17 2.14449 -0.00225 0.00000 -0.01584 -0.01532 2.12916 A18 1.83602 -0.00195 0.00000 -0.04175 -0.04568 1.79034 A19 2.00628 0.00137 0.00000 0.00729 0.00386 2.01014 A20 1.77218 -0.00153 0.00000 -0.02067 -0.01669 1.75549 A21 1.86125 0.00189 0.00000 0.02767 0.02217 1.88342 A22 2.35866 0.00126 0.00000 -0.00273 -0.00064 2.35803 A23 1.71007 -0.00200 0.00000 -0.03572 -0.03541 1.67466 A24 2.02564 -0.00101 0.00000 0.00661 0.00286 2.02850 A25 1.75954 -0.00417 0.00000 -0.06318 -0.05814 1.70141 A26 1.52410 -0.00148 0.00000 -0.01496 -0.01566 1.50843 A27 2.21413 0.00185 0.00000 0.02807 0.02769 2.24181 A28 1.57643 -0.00089 0.00000 -0.00584 -0.00509 1.57134 A29 1.54684 -0.00229 0.00000 -0.05852 -0.05929 1.48755 A30 1.63055 0.00215 0.00000 0.04185 0.04221 1.67276 A31 1.88176 -0.00019 0.00000 -0.00264 -0.00271 1.87906 A32 1.72794 -0.00223 0.00000 -0.05263 -0.05400 1.67394 A33 1.86662 -0.00105 0.00000 -0.00132 -0.00196 1.86466 A34 1.99124 0.00263 0.00000 0.04128 0.04252 2.03375 A35 2.24927 -0.00078 0.00000 -0.01860 -0.02011 2.22916 A36 1.57643 -0.00108 0.00000 -0.00415 -0.00509 1.57134 A37 2.21413 0.00252 0.00000 0.02945 0.02769 2.24181 A38 1.54684 -0.00209 0.00000 -0.06092 -0.05929 1.48755 A39 1.88176 -0.00052 0.00000 -0.00090 -0.00271 1.87906 A40 1.63055 0.00282 0.00000 0.04360 0.04221 1.67276 A41 1.72794 -0.00202 0.00000 -0.05573 -0.05400 1.67394 A42 1.86662 -0.00132 0.00000 -0.00235 -0.00196 1.86466 A43 2.24927 -0.00055 0.00000 -0.01763 -0.02011 2.22916 A44 1.99124 0.00236 0.00000 0.04134 0.04252 2.03375 A45 1.86125 0.00271 0.00000 0.02846 0.02217 1.88342 A46 2.35866 0.00141 0.00000 -0.00238 -0.00064 2.35803 A47 2.02564 -0.00168 0.00000 0.00643 0.00286 2.02850 A48 1.84534 0.00265 0.00000 0.02541 0.02392 1.86927 A49 1.90831 0.00108 0.00000 0.00640 0.00520 1.91351 A50 1.86245 0.00081 0.00000 0.00840 0.01155 1.87401 A51 1.98691 0.00051 0.00000 -0.00493 -0.00553 1.98138 A52 1.87890 -0.00108 0.00000 -0.01180 -0.01181 1.86708 A53 1.91359 -0.00098 0.00000 -0.00032 0.00192 1.91551 A54 1.91021 -0.00039 0.00000 0.00188 -0.00170 1.90851 A55 1.98691 0.00208 0.00000 -0.00137 -0.00553 1.98138 A56 1.90831 -0.00014 0.00000 0.00514 0.00520 1.91351 A57 1.86245 -0.00008 0.00000 0.00555 0.01155 1.87401 A58 1.91359 -0.00120 0.00000 -0.00171 0.00192 1.91551 A59 1.91021 -0.00078 0.00000 0.00083 -0.00170 1.90851 A60 1.87890 0.00006 0.00000 -0.00878 -0.01181 1.86708 A61 1.85921 0.00192 0.00000 0.01850 0.01084 1.87005 D1 0.00000 0.00030 0.00000 0.00288 0.00000 0.00000 D2 3.08054 -0.00198 0.00000 -0.04634 -0.05049 3.03005 D3 1.02654 -0.00179 0.00000 -0.04345 -0.04645 0.98009 D4 -3.08054 0.00229 0.00000 0.05017 0.05049 -3.03005 D5 0.00000 0.00001 0.00000 0.00096 0.00000 0.00000 D6 -2.05400 0.00020 0.00000 0.00385 0.00404 -2.04996 D7 -1.02654 0.00198 0.00000 0.04603 0.04645 -0.98009 D8 2.05400 -0.00031 0.00000 -0.00319 -0.00404 2.04996 D9 0.00000 -0.00011 0.00000 -0.00030 0.00000 0.00000 D10 -3.08946 0.00194 0.00000 0.04708 0.04913 -3.04032 D11 0.44831 -0.00005 0.00000 0.03301 0.04035 0.48866 D12 -0.00954 -0.00007 0.00000 -0.00065 -0.00179 -0.01133 D13 -2.75496 -0.00207 0.00000 -0.01472 -0.01058 -2.76553 D14 0.00000 0.00019 0.00000 0.00053 0.00000 0.00000 D15 1.94829 -0.00162 0.00000 0.00309 0.00181 1.95010 D16 -2.24934 0.00069 0.00000 0.01732 0.01755 -2.23179 D17 2.14921 -0.00021 0.00000 -0.00376 -0.00327 2.14594 D18 -2.18568 -0.00202 0.00000 -0.00120 -0.00146 -2.18715 D19 -0.10014 0.00029 0.00000 0.01303 0.01428 -0.08586 D20 3.08946 -0.00221 0.00000 -0.04900 -0.04913 3.04032 D21 -0.44831 -0.00008 0.00000 -0.03424 -0.04035 -0.48866 D22 0.00954 0.00010 0.00000 0.00067 0.00179 0.01133 D23 2.75496 0.00223 0.00000 0.01543 0.01058 2.76553 D24 -1.94829 0.00171 0.00000 -0.00157 -0.00181 -1.95010 D25 0.00000 0.00019 0.00000 0.00053 0.00000 0.00000 D26 2.24934 -0.00053 0.00000 -0.01722 -0.01755 2.23179 D27 2.18568 0.00192 0.00000 0.00093 0.00146 2.18715 D28 -2.14921 0.00041 0.00000 0.00302 0.00327 -2.14594 D29 0.10014 -0.00032 0.00000 -0.01472 -0.01428 0.08586 D30 1.24181 -0.00009 0.00000 -0.01741 -0.01664 1.22517 D31 -3.13852 -0.00047 0.00000 -0.00419 -0.00375 3.14092 D32 -0.76626 -0.00290 0.00000 -0.06073 -0.05952 -0.82578 D33 -0.85443 -0.00011 0.00000 0.00128 0.00241 -0.85203 D34 1.04842 -0.00049 0.00000 0.01450 0.01530 1.06372 D35 -2.86251 -0.00292 0.00000 -0.04204 -0.04047 -2.90298 D36 0.42895 -0.00014 0.00000 0.02689 0.03570 0.46465 D37 2.57558 -0.00033 0.00000 0.02757 0.03821 2.61378 D38 -1.68020 -0.00038 0.00000 0.02285 0.03323 -1.64696 D39 -3.09597 0.00196 0.00000 0.04259 0.04651 -3.04947 D40 -0.94934 0.00176 0.00000 0.04327 0.04901 -0.90033 D41 1.07807 0.00172 0.00000 0.03855 0.04404 1.12211 D42 -1.12448 -0.00118 0.00000 -0.02054 -0.01512 -1.13960 D43 1.02215 -0.00138 0.00000 -0.01986 -0.01262 1.00953 D44 3.04956 -0.00142 0.00000 -0.02459 -0.01759 3.03197 D45 3.13852 0.00047 0.00000 0.00270 0.00375 -3.14092 D46 -1.24181 -0.00002 0.00000 0.01576 0.01664 -1.22517 D47 0.76626 0.00268 0.00000 0.05905 0.05952 0.82578 D48 -1.04842 0.00056 0.00000 -0.01459 -0.01530 -1.06372 D49 0.85443 0.00007 0.00000 -0.00153 -0.00241 0.85203 D50 2.86251 0.00277 0.00000 0.04176 0.04047 2.90298 D51 -2.57558 -0.00012 0.00000 -0.03339 -0.03821 -2.61378 D52 1.68020 0.00016 0.00000 -0.02730 -0.03323 1.64696 D53 -0.42895 -0.00023 0.00000 -0.03246 -0.03570 -0.46465 D54 0.94934 -0.00210 0.00000 -0.04836 -0.04901 0.90033 D55 -1.07807 -0.00183 0.00000 -0.04227 -0.04404 -1.12211 D56 3.09597 -0.00221 0.00000 -0.04743 -0.04651 3.04947 D57 -1.02215 0.00053 0.00000 0.01008 0.01262 -1.00953 D58 -3.04956 0.00080 0.00000 0.01617 0.01759 -3.03197 D59 1.12448 0.00042 0.00000 0.01101 0.01512 1.13960 D60 2.08927 -0.00617 0.00000 -0.07948 -0.08004 2.00923 D61 2.19668 -0.00465 0.00000 -0.07300 -0.07368 2.12301 D62 0.28037 -0.00501 0.00000 -0.08443 -0.08532 0.19506 D63 -2.31590 -0.00571 0.00000 -0.10534 -0.10596 -2.42185 D64 -1.36844 0.00242 0.00000 0.05249 0.04807 -1.32037 D65 -1.26103 0.00395 0.00000 0.05898 0.05443 -1.20660 D66 3.10585 0.00359 0.00000 0.04754 0.04279 -3.13455 D67 0.50958 0.00289 0.00000 0.02663 0.02215 0.53173 D68 0.27647 -0.00146 0.00000 -0.00592 -0.01019 0.26628 D69 0.38388 0.00007 0.00000 0.00057 -0.00384 0.38005 D70 -1.53243 -0.00029 0.00000 -0.01086 -0.01547 -1.54790 D71 2.15449 -0.00099 0.00000 -0.03177 -0.03611 2.11838 D72 -0.45388 0.00824 0.00000 0.13732 0.13632 -0.31756 D73 2.93430 0.00118 0.00000 0.03726 0.03732 2.97162 D74 1.32298 0.00514 0.00000 0.08423 0.08321 1.40619 D75 0.06132 -0.00003 0.00000 0.00056 0.00825 0.06957 D76 -1.83647 -0.00062 0.00000 -0.00586 0.00362 -1.83284 D77 2.42163 0.00087 0.00000 -0.00715 0.00415 2.42579 D78 0.00000 -0.00011 0.00000 -0.00031 0.00000 0.00000 D79 -0.51578 0.00039 0.00000 0.01748 0.01796 -0.49782 D80 -2.25085 -0.00206 0.00000 -0.02975 -0.02727 -2.27811 D81 1.54457 -0.00366 0.00000 -0.08164 -0.07867 1.46590 D82 0.51578 -0.00066 0.00000 -0.01781 -0.01796 0.49782 D83 0.00000 -0.00016 0.00000 -0.00002 0.00000 0.00000 D84 -1.73507 -0.00261 0.00000 -0.04725 -0.04523 -1.78029 D85 2.06035 -0.00421 0.00000 -0.09914 -0.09663 1.96372 D86 2.25085 0.00126 0.00000 0.02724 0.02727 2.27811 D87 1.73507 0.00176 0.00000 0.04503 0.04523 1.78029 D88 0.00000 -0.00068 0.00000 -0.00220 0.00000 0.00000 D89 -2.48777 -0.00229 0.00000 -0.05409 -0.05140 -2.53917 D90 -1.54457 0.00353 0.00000 0.07928 0.07867 -1.46590 D91 -2.06035 0.00403 0.00000 0.09707 0.09663 -1.96372 D92 2.48777 0.00159 0.00000 0.04984 0.05140 2.53917 D93 0.00000 -0.00002 0.00000 -0.00205 0.00000 0.00000 D94 -2.08927 0.00738 0.00000 0.08127 0.08004 -2.00923 D95 1.36844 -0.00238 0.00000 -0.05463 -0.04807 1.32037 D96 -2.19668 0.00586 0.00000 0.07460 0.07368 -2.12301 D97 1.26103 -0.00390 0.00000 -0.06130 -0.05443 1.20660 D98 -0.28037 0.00605 0.00000 0.08830 0.08532 -0.19506 D99 -3.10585 -0.00371 0.00000 -0.04760 -0.04279 3.13455 D100 2.31590 0.00642 0.00000 0.10955 0.10596 2.42185 D101 -0.50958 -0.00335 0.00000 -0.02635 -0.02215 -0.53173 D102 0.45388 -0.00844 0.00000 -0.13840 -0.13632 0.31756 D103 -2.93430 -0.00037 0.00000 -0.03521 -0.03732 -2.97162 D104 0.00000 0.00031 0.00000 0.00428 0.00000 0.00000 D105 -2.14374 -0.00008 0.00000 -0.00014 -0.00430 -2.14804 D106 2.08222 0.00101 0.00000 0.01104 0.00989 2.09211 D107 2.14374 0.00133 0.00000 0.00888 0.00430 2.14804 D108 0.00000 0.00094 0.00000 0.00446 0.00000 0.00000 D109 -2.05723 0.00204 0.00000 0.01564 0.01419 -2.04303 D110 -2.08222 -0.00078 0.00000 -0.00452 -0.00989 -2.09211 D111 2.05723 -0.00117 0.00000 -0.00895 -0.01419 2.04303 D112 0.00000 -0.00008 0.00000 0.00224 0.00000 0.00000 D113 -0.72951 -0.00055 0.00000 -0.00296 -0.00746 -0.73697 D114 1.46011 0.00116 0.00000 -0.00233 -0.00954 1.45057 D115 -2.74643 -0.00042 0.00000 -0.00743 -0.01736 -2.76379 Item Value Threshold Converged? Maximum Force 0.013620 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.142414 0.001800 NO RMS Displacement 0.024475 0.001200 NO Predicted change in Energy=-1.476224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132917 -0.834316 0.702392 2 6 0 -2.132917 -0.834316 -0.702392 3 6 0 -1.362290 0.094317 -1.369337 4 6 0 -1.362290 0.094317 1.369337 5 1 0 -2.656148 -1.630959 1.250898 6 1 0 -2.656148 -1.630959 -1.250898 7 1 0 -1.281187 0.039738 -2.468400 8 1 0 -1.281187 0.039738 2.468400 9 6 0 1.405815 -0.103262 -1.133991 10 6 0 0.370277 -1.090466 -0.701020 11 6 0 0.370277 -1.090466 0.701020 12 6 0 1.405815 -0.103262 1.133991 13 8 0 2.161493 0.257929 0.000000 14 1 0 0.192806 -1.936092 -1.369349 15 1 0 0.192806 -1.936092 1.369349 16 8 0 1.818899 0.298901 2.206057 17 8 0 1.818899 0.298901 -2.206057 18 6 0 -1.032446 1.422069 0.773763 19 1 0 -0.033324 1.768483 1.153443 20 1 0 -1.798044 2.156775 1.146387 21 6 0 -1.032446 1.422069 -0.773763 22 1 0 -0.033324 1.768483 -1.153443 23 1 0 -1.798044 2.156775 -1.146387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404783 0.000000 3 C 2.397558 1.378783 0.000000 4 C 1.378783 2.397558 2.738674 0.000000 5 H 1.099668 2.173419 3.393564 2.159786 0.000000 6 H 2.173419 1.099668 2.159786 3.393564 2.501795 7 H 3.397548 2.146672 1.103402 3.838982 4.302897 8 H 2.146672 3.397548 3.838982 1.103402 2.482752 9 C 4.053315 3.639140 2.785108 3.737391 4.951878 10 C 2.881173 2.516266 2.202759 2.948199 3.641615 11 C 2.516266 2.881173 2.948199 2.202759 3.123099 12 C 3.639140 4.053315 3.737391 2.785108 4.341320 13 O 4.486459 4.486459 3.784032 3.784032 5.323749 14 H 3.303787 2.658520 2.557515 3.747170 3.882697 15 H 2.658520 3.303787 3.747170 2.557515 2.867695 16 O 4.377447 5.035882 4.790122 3.295743 4.966159 17 O 5.035882 4.377447 3.295743 4.790122 5.975027 18 C 2.511455 2.912274 2.542557 1.492123 3.490709 19 H 3.374359 3.824523 3.306570 2.148393 4.294754 20 H 3.042351 3.532244 3.282146 2.119746 3.885125 21 C 2.912274 2.511455 1.492123 2.542557 4.007074 22 H 3.824523 3.374359 2.148393 3.306570 4.921003 23 H 3.532244 3.042351 2.119746 3.282146 4.564017 6 7 8 9 10 6 H 0.000000 7 H 2.482752 0.000000 8 H 4.302897 4.936800 0.000000 9 C 4.341320 3.003510 4.496404 0.000000 10 C 3.123099 2.669892 3.748321 1.494782 0.000000 11 C 3.641615 3.748321 2.669892 2.326838 1.402039 12 C 4.951878 4.496404 3.003510 2.267983 2.326838 13 O 5.323749 4.241774 4.241774 1.409768 2.349054 14 H 2.867695 2.698976 4.561236 2.210441 1.092357 15 H 3.882697 4.561236 2.698976 3.331271 2.243436 16 O 5.975027 5.615003 3.121943 3.389440 3.532697 17 O 4.966159 3.121943 5.615003 1.217251 2.508782 18 C 4.007074 3.533317 2.201024 3.451272 3.233488 19 H 4.921003 4.202793 2.504962 3.287387 3.431547 20 H 4.564017 4.220862 2.548864 4.535704 4.319618 21 C 3.490709 2.201024 3.533317 2.898537 2.878498 22 H 4.294754 2.504962 4.202793 2.361130 2.922528 23 H 3.885125 2.548864 4.220862 3.920795 3.929954 11 12 13 14 15 11 C 0.000000 12 C 1.494782 0.000000 13 O 2.349054 1.409768 0.000000 14 H 2.243436 3.331271 3.250319 0.000000 15 H 1.092357 2.210441 3.250319 2.738698 0.000000 16 O 2.508782 1.217251 2.232877 4.519171 2.887812 17 O 3.532697 3.389440 2.232877 2.887812 4.519171 18 C 2.878498 2.898537 3.486427 4.167903 3.623977 19 H 2.922528 2.361130 2.903348 4.487705 3.717745 20 H 3.929954 3.920795 4.538475 5.200382 4.556836 21 C 3.233488 3.451272 3.486427 3.623977 4.167903 22 H 3.431547 3.287387 2.903348 3.717745 4.487705 23 H 4.319618 4.535704 4.538475 4.556836 5.200382 16 17 18 19 20 16 O 0.000000 17 O 4.412115 0.000000 18 C 3.382771 4.274459 0.000000 19 H 2.588127 4.108120 1.123567 0.000000 20 H 4.202009 5.269996 1.124626 1.806947 0.000000 21 C 4.274459 3.382771 1.547525 2.198265 2.193835 22 H 4.108120 2.588127 2.198265 2.306887 2.924761 23 H 5.269996 4.202009 2.193835 2.924761 2.292775 21 22 23 21 C 0.000000 22 H 1.123567 0.000000 23 H 1.124626 1.806947 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726291 -2.201435 0.702392 2 6 0 0.726291 -2.201435 -0.702392 3 6 0 -0.157021 -1.379250 -1.369337 4 6 0 -0.157021 -1.379250 1.369337 5 1 0 1.491893 -2.769117 1.250898 6 1 0 1.491893 -2.769117 -1.250898 7 1 0 -0.097918 -1.301382 -2.468400 8 1 0 -0.097918 -1.301382 2.468400 9 6 0 0.197639 1.373141 -1.133991 10 6 0 1.124362 0.283144 -0.701020 11 6 0 1.124362 0.283144 0.701020 12 6 0 0.197639 1.373141 1.133991 13 8 0 -0.120000 2.148134 0.000000 14 1 0 1.958529 0.057877 -1.369349 15 1 0 1.958529 0.057877 1.369349 16 8 0 -0.180386 1.808425 2.206057 17 8 0 -0.180386 1.808425 -2.206057 18 6 0 -1.463869 -0.974441 0.773763 19 1 0 -1.752911 0.042761 1.153443 20 1 0 -2.240920 -1.697025 1.146387 21 6 0 -1.463869 -0.974441 -0.773763 22 1 0 -1.752911 0.042761 -1.153443 23 1 0 -2.240920 -1.697025 -1.146387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036479 0.9022792 0.6937847 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 471.4416030299 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003353 Ang= 0.38 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 5 Cut=1.00D-07 Err=7.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.396435643079E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010115908 0.001491939 0.000639959 2 6 -0.010115908 0.001491939 -0.000639959 3 6 -0.006227486 0.005292862 -0.002854074 4 6 -0.006227486 0.005292862 0.002854074 5 1 0.001160278 -0.001180190 -0.000090741 6 1 0.001160278 -0.001180190 0.000090741 7 1 0.004019351 -0.000686339 0.000264859 8 1 0.004019351 -0.000686339 -0.000264859 9 6 0.011430710 -0.019823873 0.003321657 10 6 0.013865349 0.002565195 0.001175588 11 6 0.013865349 0.002565195 -0.001175588 12 6 0.011430710 -0.019823873 -0.003321657 13 8 -0.008497632 0.019719431 0.000000000 14 1 -0.008489550 0.001068460 0.000935609 15 1 -0.008489550 0.001068460 -0.000935609 16 8 -0.000631148 0.005372406 0.005775303 17 8 -0.000631148 0.005372406 -0.005775303 18 6 -0.000068761 -0.005511237 -0.016028220 19 1 -0.001068420 0.001642561 -0.000643243 20 1 0.000374402 -0.000091500 -0.000971314 21 6 -0.000068761 -0.005511237 0.016028220 22 1 -0.001068420 0.001642561 0.000643243 23 1 0.000374402 -0.000091500 0.000971314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019823873 RMS 0.006797502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014434475 RMS 0.002062782 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03200 0.00126 0.00277 0.00535 0.00799 Eigenvalues --- 0.00918 0.01123 0.01147 0.01208 0.01539 Eigenvalues --- 0.01591 0.01970 0.02173 0.02217 0.02400 Eigenvalues --- 0.02582 0.02877 0.03114 0.03184 0.03327 Eigenvalues --- 0.03533 0.03620 0.03860 0.04110 0.04214 Eigenvalues --- 0.04293 0.04539 0.05061 0.05375 0.05656 Eigenvalues --- 0.06231 0.06651 0.07305 0.07883 0.09048 Eigenvalues --- 0.09430 0.10472 0.11645 0.13075 0.13217 Eigenvalues --- 0.16390 0.19255 0.19977 0.24982 0.33605 Eigenvalues --- 0.37781 0.39555 0.39866 0.40106 0.40320 Eigenvalues --- 0.40400 0.40699 0.41540 0.41785 0.42864 Eigenvalues --- 0.46149 0.55052 0.60304 0.65079 0.71510 Eigenvalues --- 0.79182 1.60856 1.61697 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D21 1 0.43157 0.40021 0.18878 -0.18514 0.15185 D37 D11 D36 R17 D53 1 -0.15163 -0.15153 -0.14974 0.14740 0.14136 RFO step: Lambda0=1.120569253D-04 Lambda=-1.70676354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.02507596 RMS(Int)= 0.00091841 Iteration 2 RMS(Cart)= 0.00075720 RMS(Int)= 0.00050274 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00050274 ClnCor: largest displacement from symmetrization is 5.70D-02 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65466 -0.00005 0.00000 0.02601 0.03277 2.68742 R2 2.60552 0.00042 0.00000 0.00647 -0.00117 2.60436 R3 2.07807 0.00026 0.00000 -0.00140 -0.00140 2.07667 R4 4.75505 0.00739 0.00000 0.11315 0.11065 4.86570 R5 2.60552 0.00032 0.00000 0.00594 -0.00117 2.60436 R6 2.07807 0.00026 0.00000 -0.00125 -0.00140 2.07667 R7 4.75505 0.00712 0.00000 0.11636 0.11065 4.86570 R8 2.08513 0.00007 0.00000 -0.00209 -0.00209 2.08304 R9 4.16261 0.00370 0.00000 0.01168 0.01131 4.17392 R10 2.81970 -0.00334 0.00000 0.00615 0.01542 2.83512 R11 2.08513 0.00007 0.00000 -0.00222 -0.00209 2.08304 R12 4.16261 0.00375 0.00000 0.01227 0.01131 4.17392 R13 2.81970 -0.00234 0.00000 0.00677 0.01542 2.83512 R14 2.82473 0.00207 0.00000 -0.01048 -0.01063 2.81410 R15 2.66408 0.00128 0.00000 0.02633 0.01339 2.67747 R16 2.30027 0.00665 0.00000 0.00121 0.01256 2.31283 R17 4.46189 0.00120 0.00000 0.04503 0.04600 4.50789 R18 2.64947 -0.00063 0.00000 -0.00107 -0.00208 2.64739 R19 2.06426 -0.00002 0.00000 0.00003 0.00003 2.06429 R20 2.82473 0.00158 0.00000 -0.01122 -0.01063 2.81410 R21 2.06426 -0.00002 0.00000 0.00018 0.00003 2.06429 R22 2.66408 0.00074 0.00000 0.02128 0.01339 2.67747 R23 2.30027 0.00665 0.00000 0.00134 0.01256 2.31283 R24 2.12323 -0.00066 0.00000 0.00448 0.00448 2.12772 R25 2.12524 -0.00064 0.00000 0.00465 0.00465 2.12988 R26 2.92440 -0.01443 0.00000 -0.15025 -0.16588 2.75852 R27 2.12323 0.00008 0.00000 0.00580 0.00448 2.12772 R28 2.12524 -0.00064 0.00000 0.00417 0.00465 2.12988 A1 2.07570 -0.00141 0.00000 -0.01650 -0.01542 2.06028 A2 2.09300 0.00017 0.00000 0.00261 0.00430 2.09731 A3 1.57025 -0.00005 0.00000 -0.00126 -0.00357 1.56668 A4 2.10899 0.00114 0.00000 0.01068 0.00750 2.11648 A5 1.98216 -0.00029 0.00000 0.00110 0.00328 1.98545 A6 2.07570 -0.00101 0.00000 -0.01588 -0.01542 2.06028 A7 2.09300 0.00023 0.00000 0.00398 0.00430 2.09731 A8 1.57025 -0.00007 0.00000 -0.00441 -0.00357 1.56668 A9 2.10899 0.00068 0.00000 0.00854 0.00750 2.11648 A10 1.98216 -0.00027 0.00000 0.00432 0.00328 1.98545 A11 2.08241 -0.00010 0.00000 0.01179 0.01141 2.09382 A12 2.12916 -0.00104 0.00000 -0.01619 -0.01694 2.11222 A13 1.79034 -0.00164 0.00000 -0.04148 -0.04202 1.74832 A14 2.01014 0.00141 0.00000 0.00855 0.01166 2.02180 A15 1.75549 -0.00102 0.00000 -0.01756 -0.02247 1.73301 A16 2.08241 -0.00036 0.00000 0.01118 0.01141 2.09382 A17 2.12916 -0.00123 0.00000 -0.01614 -0.01694 2.11222 A18 1.79034 -0.00192 0.00000 -0.04480 -0.04202 1.74832 A19 2.01014 0.00189 0.00000 0.01020 0.01166 2.02180 A20 1.75549 -0.00101 0.00000 -0.01567 -0.02247 1.73301 A21 1.88342 0.00182 0.00000 0.01262 0.01350 1.89692 A22 2.35803 -0.00004 0.00000 0.00012 -0.01910 2.33893 A23 1.67466 -0.00256 0.00000 -0.03809 -0.03655 1.63812 A24 2.02850 -0.00100 0.00000 0.00142 0.01421 2.04270 A25 1.70141 -0.00265 0.00000 -0.05208 -0.06156 1.63985 A26 1.50843 0.00040 0.00000 0.00321 0.02573 1.53416 A27 2.24181 0.00036 0.00000 0.02177 0.02071 2.26253 A28 1.57134 0.00017 0.00000 0.00320 0.00357 1.57491 A29 1.48755 -0.00192 0.00000 -0.07053 -0.07120 1.41635 A30 1.67276 0.00112 0.00000 0.03224 0.03244 1.70521 A31 1.87906 -0.00062 0.00000 -0.00266 -0.00549 1.87356 A32 1.67394 -0.00147 0.00000 -0.05839 -0.05932 1.61462 A33 1.86466 -0.00038 0.00000 0.00760 0.00472 1.86938 A34 2.03375 0.00138 0.00000 0.03454 0.03529 2.06904 A35 2.22916 -0.00016 0.00000 -0.01622 -0.01397 2.21519 A36 1.57134 -0.00005 0.00000 0.00247 0.00357 1.57491 A37 2.24181 0.00059 0.00000 0.02103 0.02071 2.26253 A38 1.48755 -0.00176 0.00000 -0.06973 -0.07120 1.41635 A39 1.87906 -0.00111 0.00000 -0.00945 -0.00549 1.87356 A40 1.67276 0.00127 0.00000 0.02962 0.03244 1.70521 A41 1.67394 -0.00110 0.00000 -0.05157 -0.05932 1.61462 A42 1.86466 0.00004 0.00000 0.00999 0.00472 1.86938 A43 2.22916 0.00000 0.00000 -0.01438 -0.01397 2.21519 A44 2.03375 0.00075 0.00000 0.03110 0.03529 2.06904 A45 1.88342 0.00195 0.00000 0.01310 0.01350 1.89692 A46 2.35803 -0.00030 0.00000 -0.00238 -0.01910 2.33893 A47 2.02850 -0.00081 0.00000 0.00417 0.01421 2.04270 A48 1.86927 -0.00134 0.00000 0.00120 -0.00275 1.86652 A49 1.91351 0.00051 0.00000 -0.00800 -0.00568 1.90783 A50 1.87401 -0.00043 0.00000 -0.01118 -0.01381 1.86020 A51 1.98138 0.00226 0.00000 0.02104 0.02216 2.00354 A52 1.86708 0.00002 0.00000 -0.01413 -0.01424 1.85285 A53 1.91551 -0.00156 0.00000 0.00334 -0.00059 1.91492 A54 1.90851 -0.00090 0.00000 0.00663 0.00946 1.91797 A55 1.98138 0.00218 0.00000 0.01889 0.02216 2.00354 A56 1.91351 -0.00034 0.00000 -0.01781 -0.00568 1.90783 A57 1.87401 -0.00055 0.00000 -0.00939 -0.01381 1.86020 A58 1.91551 -0.00059 0.00000 0.00910 -0.00059 1.91492 A59 1.90851 -0.00077 0.00000 0.00904 0.00946 1.91797 A60 1.86708 -0.00005 0.00000 -0.01192 -0.01424 1.85285 A61 1.87005 0.00198 0.00000 0.01800 0.01381 1.88386 D1 0.00000 0.00003 0.00000 0.00102 0.00000 0.00000 D2 3.03005 -0.00099 0.00000 -0.03236 -0.03129 2.99876 D3 0.98009 -0.00069 0.00000 -0.03584 -0.03417 0.94592 D4 -3.03005 0.00102 0.00000 0.03279 0.03129 -2.99876 D5 0.00000 -0.00001 0.00000 -0.00059 0.00000 0.00000 D6 -2.04996 0.00029 0.00000 -0.00407 -0.00288 -2.05284 D7 -0.98009 0.00068 0.00000 0.03407 0.03417 -0.94592 D8 2.04996 -0.00034 0.00000 0.00068 0.00288 2.05284 D9 0.00000 -0.00004 0.00000 -0.00280 0.00000 0.00000 D10 -3.04032 0.00094 0.00000 0.03977 0.03868 -3.00165 D11 0.48866 -0.00042 0.00000 0.02155 0.01707 0.50573 D12 -0.01133 -0.00012 0.00000 0.00714 0.00679 -0.00453 D13 -2.76553 -0.00148 0.00000 -0.01107 -0.01481 -2.78034 D14 0.00000 0.00007 0.00000 0.00502 0.00000 0.00000 D15 1.95010 0.00028 0.00000 0.02695 0.01631 1.96641 D16 -2.23179 -0.00004 0.00000 0.01527 0.00832 -2.22347 D17 2.14594 0.00015 0.00000 0.00762 0.00392 2.14986 D18 -2.18715 0.00036 0.00000 0.02954 0.02024 -2.16691 D19 -0.08586 0.00004 0.00000 0.01787 0.01224 -0.07362 D20 3.04032 -0.00092 0.00000 -0.04071 -0.03868 3.00165 D21 -0.48866 0.00021 0.00000 -0.02616 -0.01707 -0.50573 D22 0.01133 0.00014 0.00000 -0.00669 -0.00679 0.00453 D23 2.76553 0.00127 0.00000 0.00786 0.01481 2.78034 D24 -1.95010 0.00032 0.00000 -0.01461 -0.01631 -1.96641 D25 0.00000 0.00007 0.00000 0.00502 0.00000 0.00000 D26 2.23179 0.00002 0.00000 -0.00709 -0.00832 2.22347 D27 2.18715 0.00017 0.00000 -0.01803 -0.02024 2.16691 D28 -2.14594 -0.00007 0.00000 0.00161 -0.00392 -2.14986 D29 0.08586 -0.00013 0.00000 -0.01051 -0.01224 0.07362 D30 1.22517 -0.00063 0.00000 -0.03681 -0.03627 1.18890 D31 3.14092 -0.00076 0.00000 -0.01715 -0.02020 3.12072 D32 -0.82578 -0.00198 0.00000 -0.06762 -0.06664 -0.89242 D33 -0.85203 -0.00123 0.00000 -0.02573 -0.02834 -0.88037 D34 1.06372 -0.00136 0.00000 -0.00607 -0.01227 1.05145 D35 -2.90298 -0.00258 0.00000 -0.05654 -0.05871 -2.96168 D36 0.46465 0.00055 0.00000 0.03518 0.02575 0.49040 D37 2.61378 0.00107 0.00000 0.04703 0.03655 2.65033 D38 -1.64696 0.00053 0.00000 0.01851 0.00961 -1.63735 D39 -3.04947 0.00135 0.00000 0.05013 0.04679 -3.00268 D40 -0.90033 0.00187 0.00000 0.06198 0.05759 -0.84274 D41 1.12211 0.00133 0.00000 0.03346 0.03065 1.15276 D42 -1.13960 -0.00062 0.00000 -0.00492 -0.01048 -1.15009 D43 1.00953 -0.00010 0.00000 0.00692 0.00032 1.00985 D44 3.03197 -0.00064 0.00000 -0.02160 -0.02662 3.00535 D45 -3.14092 0.00096 0.00000 0.02811 0.02020 -3.12072 D46 -1.22517 0.00123 0.00000 0.04783 0.03627 -1.18890 D47 0.82578 0.00203 0.00000 0.07584 0.06664 0.89242 D48 -1.06372 0.00199 0.00000 0.01837 0.01227 -1.05145 D49 0.85203 0.00227 0.00000 0.03809 0.02834 0.88037 D50 2.90298 0.00306 0.00000 0.06610 0.05871 2.96168 D51 -2.61378 -0.00047 0.00000 -0.04075 -0.03655 -2.65033 D52 1.64696 -0.00052 0.00000 -0.01375 -0.00961 1.63735 D53 -0.46465 -0.00051 0.00000 -0.02748 -0.02575 -0.49040 D54 0.90033 -0.00134 0.00000 -0.05878 -0.05759 0.84274 D55 -1.12211 -0.00139 0.00000 -0.03178 -0.03065 -1.15276 D56 3.04947 -0.00138 0.00000 -0.04551 -0.04679 3.00268 D57 -1.00953 0.00076 0.00000 -0.00153 -0.00032 -1.00985 D58 -3.03197 0.00071 0.00000 0.02548 0.02662 -3.00535 D59 1.13960 0.00073 0.00000 0.01174 0.01048 1.15009 D60 2.00923 -0.00292 0.00000 -0.04725 -0.04551 1.96373 D61 2.12301 -0.00333 0.00000 -0.05903 -0.05839 2.06461 D62 0.19506 -0.00299 0.00000 -0.06952 -0.06568 0.12938 D63 -2.42185 -0.00415 0.00000 -0.10182 -0.10171 -2.52356 D64 -1.32037 0.00252 0.00000 0.05300 0.03246 -1.28792 D65 -1.20660 0.00210 0.00000 0.04122 0.01957 -1.18703 D66 -3.13455 0.00244 0.00000 0.03073 0.01228 -3.12227 D67 0.53173 0.00128 0.00000 -0.00157 -0.02374 0.50798 D68 0.26628 0.00050 0.00000 0.01927 0.03070 0.29697 D69 0.38005 0.00008 0.00000 0.00750 0.01781 0.39786 D70 -1.54790 0.00043 0.00000 -0.00299 0.01052 -1.53738 D71 2.11838 -0.00074 0.00000 -0.03530 -0.02550 2.09287 D72 -0.31756 0.00557 0.00000 0.11845 0.10889 -0.20867 D73 2.97162 0.00126 0.00000 0.04019 0.05009 3.02172 D74 1.40619 0.00224 0.00000 0.06203 0.05065 1.45684 D75 0.06957 -0.00033 0.00000 0.00689 -0.01139 0.05818 D76 -1.83284 -0.00132 0.00000 0.00877 -0.01240 -1.84525 D77 2.42579 -0.00038 0.00000 0.00668 -0.02927 2.39652 D78 0.00000 -0.00004 0.00000 -0.00281 0.00000 0.00000 D79 -0.49782 0.00034 0.00000 0.00435 0.01089 -0.48693 D80 -2.27811 -0.00067 0.00000 -0.02902 -0.02511 -2.30322 D81 1.46590 -0.00231 0.00000 -0.08805 -0.08558 1.38032 D82 0.49782 -0.00055 0.00000 -0.01404 -0.01089 0.48693 D83 0.00000 -0.00017 0.00000 -0.00688 0.00000 0.00000 D84 -1.78029 -0.00118 0.00000 -0.04025 -0.03600 -1.81629 D85 1.96372 -0.00282 0.00000 -0.09928 -0.09647 1.86725 D86 2.27811 0.00031 0.00000 0.02388 0.02511 2.30322 D87 1.78029 0.00069 0.00000 0.03104 0.03600 1.81629 D88 0.00000 -0.00032 0.00000 -0.00233 0.00000 0.00000 D89 -2.53917 -0.00196 0.00000 -0.06136 -0.06048 -2.59965 D90 -1.46590 0.00225 0.00000 0.08275 0.08558 -1.38032 D91 -1.96372 0.00263 0.00000 0.08990 0.09647 -1.86725 D92 2.53917 0.00162 0.00000 0.05653 0.06048 2.59965 D93 0.00000 -0.00002 0.00000 -0.00250 0.00000 0.00000 D94 -2.00923 0.00320 0.00000 0.05003 0.04551 -1.96373 D95 1.32037 -0.00267 0.00000 -0.05572 -0.03246 1.28792 D96 -2.12301 0.00419 0.00000 0.07023 0.05839 -2.06461 D97 1.20660 -0.00168 0.00000 -0.03552 -0.01957 1.18703 D98 -0.19506 0.00348 0.00000 0.07305 0.06568 -0.12938 D99 3.13455 -0.00239 0.00000 -0.03269 -0.01228 3.12227 D100 2.42185 0.00464 0.00000 0.10732 0.10171 2.52356 D101 -0.53173 -0.00123 0.00000 0.00157 0.02374 -0.50798 D102 0.31756 -0.00575 0.00000 -0.11996 -0.10889 0.20867 D103 -2.97162 -0.00115 0.00000 -0.03798 -0.05009 -3.02172 D104 0.00000 -0.00001 0.00000 -0.00430 0.00000 0.00000 D105 -2.14804 -0.00067 0.00000 -0.00140 -0.00812 -2.15616 D106 2.09211 0.00018 0.00000 0.00249 0.00396 2.09607 D107 2.14804 0.00110 0.00000 0.00278 0.00812 2.15616 D108 0.00000 0.00043 0.00000 0.00568 0.00000 0.00000 D109 -2.04303 0.00128 0.00000 0.00957 0.01208 -2.03096 D110 -2.09211 -0.00031 0.00000 -0.00852 -0.00396 -2.09607 D111 2.04303 -0.00097 0.00000 -0.00562 -0.01208 2.03096 D112 0.00000 -0.00012 0.00000 -0.00173 0.00000 0.00000 D113 -0.73697 -0.00108 0.00000 -0.01843 -0.00626 -0.74323 D114 1.45057 0.00105 0.00000 -0.00053 0.01751 1.46809 D115 -2.76379 -0.00022 0.00000 0.00835 0.02032 -2.74348 Item Value Threshold Converged? Maximum Force 0.014434 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.124007 0.001800 NO RMS Displacement 0.025527 0.001200 NO Predicted change in Energy=-9.541627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167558 -0.830326 0.711062 2 6 0 -2.167558 -0.830326 -0.711062 3 6 0 -1.366435 0.084921 -1.359033 4 6 0 -1.366435 0.084921 1.359033 5 1 0 -2.685188 -1.627032 1.263293 6 1 0 -2.685188 -1.627032 -1.263293 7 1 0 -1.238968 0.028306 -2.452472 8 1 0 -1.238968 0.028306 2.452472 9 6 0 1.442795 -0.108190 -1.138533 10 6 0 0.395839 -1.072334 -0.700469 11 6 0 0.395839 -1.072334 0.700469 12 6 0 1.442795 -0.108190 1.138533 13 8 0 2.167238 0.323551 0.000000 14 1 0 0.150631 -1.910514 -1.356674 15 1 0 0.150631 -1.910514 1.356674 16 8 0 1.838673 0.279500 2.229816 17 8 0 1.838673 0.279500 -2.229816 18 6 0 -1.037353 1.406553 0.729874 19 1 0 -0.038571 1.761354 1.109732 20 1 0 -1.798737 2.143818 1.113352 21 6 0 -1.037353 1.406553 -0.729874 22 1 0 -0.038571 1.761354 -1.109732 23 1 0 -1.798737 2.143818 -1.113352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422124 0.000000 3 C 2.400993 1.378166 0.000000 4 C 1.378166 2.400993 2.718067 0.000000 5 H 1.098927 2.191064 3.398013 2.163113 0.000000 6 H 2.191064 1.098927 2.163113 3.398013 2.526587 7 H 3.406974 2.152217 1.102298 3.814056 4.317245 8 H 2.152217 3.406974 3.814056 1.102298 2.499168 9 C 4.120331 3.706597 2.824479 3.763895 5.011576 10 C 2.936323 2.574818 2.208746 2.947269 3.695508 11 C 2.574818 2.936323 2.947269 2.208746 3.180753 12 C 3.706597 4.120331 3.763895 2.824479 4.400306 13 O 4.541750 4.541750 3.793515 3.793515 5.380216 14 H 3.288821 2.637731 2.506643 3.695717 3.871236 15 H 2.637731 3.288821 3.695717 2.506643 2.851483 16 O 4.425858 5.092187 4.815643 3.326987 5.003434 17 O 5.092187 4.425858 3.326987 4.815643 6.025114 18 C 2.506261 2.890897 2.493700 1.500283 3.493213 19 H 3.377622 3.816370 3.266260 2.153091 4.302246 20 H 3.023805 3.508567 3.246325 2.118089 3.876543 21 C 2.890897 2.506261 1.500283 2.493700 3.986316 22 H 3.816370 3.377622 2.153091 3.266260 4.910906 23 H 3.508567 3.023805 2.118089 3.246325 4.544617 6 7 8 9 10 6 H 0.000000 7 H 2.499168 0.000000 8 H 4.317245 4.904944 0.000000 9 C 4.400306 2.989468 4.483950 0.000000 10 C 3.180753 2.636953 3.718204 1.489158 0.000000 11 C 3.695508 3.718204 2.636953 2.325429 1.400937 12 C 5.011576 4.483950 2.989468 2.277067 2.325429 13 O 5.380216 4.207616 4.207616 1.416855 2.361568 14 H 2.851483 2.625030 4.494397 2.228373 1.092373 15 H 3.871236 4.494397 2.625030 3.338281 2.234840 16 O 6.025114 5.608814 3.095892 3.413620 3.534939 17 O 5.003434 3.095892 5.608814 1.223896 2.499626 18 C 3.986316 3.473836 2.215301 3.454928 3.200750 19 H 4.910906 4.139289 2.499472 3.277856 3.390477 20 H 4.544617 4.183758 2.565536 4.544233 4.295316 21 C 3.493213 2.215301 3.473836 2.934720 2.863527 22 H 4.302246 2.499472 4.139289 2.385471 2.895859 23 H 3.876543 2.565536 4.183758 3.947113 3.915389 11 12 13 14 15 11 C 0.000000 12 C 1.489158 0.000000 13 O 2.361568 1.416855 0.000000 14 H 2.234840 3.338281 3.301260 0.000000 15 H 1.092373 2.228373 3.301260 2.713349 0.000000 16 O 2.499626 1.223896 2.254324 4.528638 2.899659 17 O 3.534939 3.413620 2.254324 2.899659 4.528638 18 C 2.863527 2.934720 3.460493 4.094866 3.578704 19 H 2.895859 2.385471 2.857338 4.427367 3.685024 20 H 3.915389 3.947113 4.503540 5.132122 4.505203 21 C 3.200750 3.454928 3.460493 3.578704 4.094866 22 H 3.390477 3.277856 2.857338 3.685024 4.427367 23 H 4.295316 4.544233 4.503540 4.505203 5.132122 16 17 18 19 20 16 O 0.000000 17 O 4.459633 0.000000 18 C 3.433891 4.278030 0.000000 19 H 2.640933 4.107618 1.125940 0.000000 20 H 4.237089 5.280455 1.127084 1.801242 0.000000 21 C 4.278030 3.433891 1.459747 2.123111 2.126204 22 H 4.107618 2.640933 2.123111 2.219465 2.861217 23 H 5.280455 4.237089 2.126204 2.861217 2.226704 21 22 23 21 C 0.000000 22 H 1.125940 0.000000 23 H 1.127084 1.801242 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711114 -2.244617 0.711062 2 6 0 0.711114 -2.244617 -0.711062 3 6 0 -0.153230 -1.388823 -1.359033 4 6 0 -0.153230 -1.388823 1.359033 5 1 0 1.474544 -2.810176 1.263293 6 1 0 1.474544 -2.810176 -1.263293 7 1 0 -0.088897 -1.265072 -2.452472 8 1 0 -0.088897 -1.265072 2.452472 9 6 0 0.211959 1.403255 -1.138533 10 6 0 1.110018 0.299091 -0.700469 11 6 0 1.110018 0.299091 0.700469 12 6 0 0.211959 1.403255 1.138533 13 8 0 -0.174499 2.152834 0.000000 14 1 0 1.931566 0.002894 -1.356674 15 1 0 1.931566 0.002894 1.356674 16 8 0 -0.150699 1.822185 2.229816 17 8 0 -0.150699 1.822185 -2.229816 18 6 0 -1.452170 -0.979235 0.729874 19 1 0 -1.744992 0.039443 1.109732 20 1 0 -2.234781 -1.693926 1.113352 21 6 0 -1.452170 -0.979235 -0.729874 22 1 0 -1.744992 0.039443 -1.109732 23 1 0 -2.234781 -1.693926 -1.113352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075771 0.8905726 0.6834897 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.7868608737 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001199 Ang= 0.14 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=6.56D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.438420622410E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004152665 0.001246868 -0.013124257 2 6 -0.004152665 0.001246868 0.013124257 3 6 -0.007194883 0.006979611 -0.002540746 4 6 -0.007194883 0.006979611 0.002540746 5 1 0.000498804 -0.000550694 -0.000883093 6 1 0.000498804 -0.000550694 0.000883093 7 1 0.002543980 0.000401422 0.000410299 8 1 0.002543980 0.000401422 -0.000410299 9 6 0.012703173 -0.005997265 -0.004748065 10 6 0.011119297 -0.002750650 0.006164467 11 6 0.011119297 -0.002750650 -0.006164467 12 6 0.012703173 -0.005997265 0.004748065 13 8 -0.013775427 0.007740467 0.000000000 14 1 -0.005420231 0.001691495 -0.000065325 15 1 -0.005420231 0.001691495 0.000065325 16 8 -0.002149079 0.000411918 -0.009629777 17 8 -0.002149079 0.000411918 0.009629777 18 6 -0.000647969 -0.006874575 0.049453902 19 1 0.000116682 0.001011716 0.003261246 20 1 -0.000529394 0.000559921 0.002179131 21 6 -0.000647969 -0.006874575 -0.049453902 22 1 0.000116682 0.001011716 -0.003261246 23 1 -0.000529394 0.000559921 -0.002179131 ------------------------------------------------------------------- Cartesian Forces: Max 0.049453902 RMS 0.010014757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045410543 RMS 0.003955553 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03426 -0.01867 0.00145 0.00276 0.00536 Eigenvalues --- 0.00803 0.01102 0.01168 0.01210 0.01531 Eigenvalues --- 0.01565 0.01967 0.02166 0.02204 0.02406 Eigenvalues --- 0.02584 0.02939 0.03031 0.03166 0.03310 Eigenvalues --- 0.03545 0.03642 0.03943 0.04097 0.04211 Eigenvalues --- 0.04350 0.04522 0.05192 0.05536 0.05664 Eigenvalues --- 0.06204 0.06836 0.07330 0.07962 0.09159 Eigenvalues --- 0.09729 0.10280 0.11599 0.13053 0.15604 Eigenvalues --- 0.17817 0.19459 0.23622 0.25410 0.33416 Eigenvalues --- 0.37702 0.39544 0.39865 0.40114 0.40318 Eigenvalues --- 0.40399 0.40705 0.41533 0.41798 0.42973 Eigenvalues --- 0.46103 0.54966 0.60170 0.64896 0.71216 Eigenvalues --- 0.78977 1.60840 1.61679 Eigenvectors required to have negative eigenvalues: R12 R9 D63 D100 R17 1 0.40156 0.36655 -0.19508 0.19321 0.18568 D92 D89 D3 D7 D101 1 0.18375 -0.18058 0.13623 -0.12989 0.12612 RFO step: Lambda0=5.879939581D-03 Lambda=-3.15787779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.03253824 RMS(Int)= 0.00072926 Iteration 2 RMS(Cart)= 0.00060646 RMS(Int)= 0.00044349 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00044349 ClnCor: largest displacement from symmetrization is 2.83D-02 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68742 -0.00675 0.00000 -0.05647 -0.05990 2.62753 R2 2.60436 0.00327 0.00000 0.02225 0.02562 2.62997 R3 2.07667 -0.00028 0.00000 0.00177 0.00177 2.07845 R4 4.86570 0.00328 0.00000 0.06167 0.06668 4.93238 R5 2.60436 0.00333 0.00000 0.02238 0.02562 2.62997 R6 2.07667 -0.00028 0.00000 0.00143 0.00177 2.07845 R7 4.86570 0.00364 0.00000 0.06574 0.06668 4.93238 R8 2.08304 -0.00013 0.00000 -0.00030 -0.00030 2.08274 R9 4.17392 0.00476 0.00000 -0.12418 -0.12402 4.04990 R10 2.83512 -0.00729 0.00000 -0.00944 -0.01158 2.82354 R11 2.08304 -0.00013 0.00000 -0.00019 -0.00030 2.08274 R12 4.17392 0.00709 0.00000 -0.12677 -0.12402 4.04990 R13 2.83512 -0.00960 0.00000 -0.00929 -0.01158 2.82354 R14 2.81410 0.00113 0.00000 -0.00020 0.00004 2.81414 R15 2.67747 -0.00482 0.00000 -0.01734 -0.01334 2.66413 R16 2.31283 -0.00915 0.00000 -0.00386 -0.01047 2.30236 R17 4.50789 0.00162 0.00000 -0.02791 -0.02955 4.47834 R18 2.64739 -0.00396 0.00000 0.01491 0.01668 2.66407 R19 2.06429 -0.00004 0.00000 0.00166 0.00166 2.06595 R20 2.81410 0.00151 0.00000 0.00408 0.00004 2.81414 R21 2.06429 -0.00004 0.00000 0.00143 0.00166 2.06595 R22 2.67747 -0.00415 0.00000 -0.02193 -0.01334 2.66413 R23 2.31283 -0.00915 0.00000 -0.00363 -0.01047 2.30236 R24 2.12772 0.00152 0.00000 -0.00232 -0.00232 2.12540 R25 2.12988 0.00147 0.00000 -0.00186 -0.00186 2.12802 R26 2.75852 0.04541 0.00000 0.12391 0.13000 2.88852 R27 2.12772 0.00096 0.00000 -0.00391 -0.00232 2.12540 R28 2.12988 0.00147 0.00000 -0.00149 -0.00186 2.12802 A1 2.06028 0.00551 0.00000 0.00973 0.00740 2.06768 A2 2.09731 -0.00148 0.00000 -0.00003 -0.00032 2.09699 A3 1.56668 0.00002 0.00000 0.00709 0.00782 1.57450 A4 2.11648 -0.00412 0.00000 -0.01447 -0.01260 2.10388 A5 1.98545 -0.00028 0.00000 0.03235 0.03078 2.01622 A6 2.06028 0.00393 0.00000 0.00745 0.00740 2.06768 A7 2.09731 -0.00165 0.00000 -0.00051 -0.00032 2.09699 A8 1.56668 0.00056 0.00000 0.00769 0.00782 1.57450 A9 2.11648 -0.00240 0.00000 -0.01167 -0.01260 2.10388 A10 1.98545 -0.00050 0.00000 0.03193 0.03078 2.01622 A11 2.09382 0.00297 0.00000 0.00815 0.00981 2.10363 A12 2.11222 -0.00148 0.00000 -0.01529 -0.01629 2.09593 A13 1.74832 -0.00004 0.00000 -0.01837 -0.01837 1.72995 A14 2.02180 -0.00116 0.00000 -0.00521 -0.00781 2.01399 A15 1.73301 0.00017 0.00000 -0.01927 -0.01687 1.71615 A16 2.09382 0.00382 0.00000 0.00937 0.00981 2.10363 A17 2.11222 -0.00072 0.00000 -0.01569 -0.01629 2.09593 A18 1.74832 0.00175 0.00000 -0.01541 -0.01837 1.72995 A19 2.02180 -0.00293 0.00000 -0.00665 -0.00781 2.01399 A20 1.73301 0.00005 0.00000 -0.01951 -0.01687 1.71615 A21 1.89692 -0.00166 0.00000 0.00236 0.00080 1.89773 A22 2.33893 0.00352 0.00000 0.00414 0.01203 2.35096 A23 1.63812 -0.00055 0.00000 -0.04752 -0.04770 1.59041 A24 2.04270 -0.00160 0.00000 -0.00364 -0.01010 2.03261 A25 1.63985 0.00075 0.00000 0.00237 0.00839 1.64825 A26 1.53416 -0.00214 0.00000 0.01844 0.01040 1.54456 A27 2.26253 0.00001 0.00000 0.05573 0.05509 2.31761 A28 1.57491 -0.00070 0.00000 -0.00923 -0.00782 1.56709 A29 1.41635 -0.00048 0.00000 -0.02352 -0.02272 1.39363 A30 1.70521 -0.00006 0.00000 0.05908 0.05962 1.76482 A31 1.87356 0.00147 0.00000 0.00481 0.00722 1.88078 A32 1.61462 -0.00166 0.00000 -0.03079 -0.03157 1.58305 A33 1.86938 0.00109 0.00000 -0.00191 -0.00240 1.86698 A34 2.06904 0.00073 0.00000 0.00405 0.00424 2.07328 A35 2.21519 -0.00156 0.00000 -0.01444 -0.01606 2.19913 A36 1.57491 0.00012 0.00000 -0.00555 -0.00782 1.56709 A37 2.26253 0.00045 0.00000 0.05891 0.05509 2.31761 A38 1.41635 -0.00116 0.00000 -0.02625 -0.02272 1.39363 A39 1.87356 0.00317 0.00000 0.01123 0.00722 1.88078 A40 1.70521 0.00064 0.00000 0.06237 0.05962 1.76482 A41 1.61462 -0.00327 0.00000 -0.03507 -0.03157 1.58305 A42 1.86938 -0.00069 0.00000 -0.00638 -0.00240 1.86698 A43 2.21519 -0.00148 0.00000 -0.01605 -0.01606 2.19913 A44 2.06904 0.00220 0.00000 0.00783 0.00424 2.07328 A45 1.89692 -0.00090 0.00000 0.00466 0.00080 1.89773 A46 2.33893 0.00434 0.00000 0.00282 0.01203 2.35096 A47 2.04270 -0.00315 0.00000 -0.00450 -0.01010 2.03261 A48 1.86652 0.00320 0.00000 0.01589 0.01599 1.88251 A49 1.90783 0.00051 0.00000 0.01327 0.01234 1.92017 A50 1.86020 0.00045 0.00000 0.01007 0.01179 1.87199 A51 2.00354 -0.00479 0.00000 -0.02305 -0.02364 1.97990 A52 1.85285 -0.00159 0.00000 -0.00583 -0.00600 1.84684 A53 1.91492 0.00254 0.00000 0.00110 0.00294 1.91786 A54 1.91797 0.00301 0.00000 0.00580 0.00395 1.92192 A55 2.00354 -0.00309 0.00000 -0.02049 -0.02364 1.97990 A56 1.90783 0.00227 0.00000 0.02174 0.01234 1.92017 A57 1.86020 -0.00029 0.00000 0.00612 0.01179 1.87199 A58 1.91492 -0.00055 0.00000 -0.00531 0.00294 1.91786 A59 1.91797 0.00222 0.00000 0.00505 0.00395 1.92192 A60 1.85285 -0.00036 0.00000 -0.00579 -0.00600 1.84684 A61 1.88386 -0.00034 0.00000 0.00235 0.00521 1.88907 D1 0.00000 0.00027 0.00000 -0.00003 0.00000 0.00000 D2 2.99876 -0.00088 0.00000 -0.03779 -0.03916 2.95960 D3 0.94592 -0.00015 0.00000 -0.08081 -0.08117 0.86475 D4 -2.99876 0.00121 0.00000 0.03835 0.03916 -2.95960 D5 0.00000 0.00007 0.00000 0.00059 0.00000 0.00000 D6 -2.05284 0.00079 0.00000 -0.04243 -0.04201 -2.09485 D7 -0.94592 0.00045 0.00000 0.08163 0.08117 -0.86475 D8 2.05284 -0.00069 0.00000 0.04387 0.04201 2.09485 D9 0.00000 0.00003 0.00000 0.00085 0.00000 0.00000 D10 -3.00165 0.00202 0.00000 0.02705 0.02862 -2.97302 D11 0.50573 0.00204 0.00000 0.06967 0.07300 0.57873 D12 -0.00453 0.00131 0.00000 -0.01050 -0.00963 -0.01417 D13 -2.78034 0.00132 0.00000 0.03212 0.03474 -2.74560 D14 0.00000 -0.00005 0.00000 -0.00157 0.00000 0.00000 D15 1.96641 -0.00072 0.00000 0.00550 0.00969 1.97610 D16 -2.22347 0.00134 0.00000 0.01071 0.01191 -2.21157 D17 2.14986 -0.00179 0.00000 0.01125 0.01330 2.16315 D18 -2.16691 -0.00245 0.00000 0.01833 0.02298 -2.14393 D19 -0.07362 -0.00039 0.00000 0.02354 0.02520 -0.04841 D20 3.00165 -0.00229 0.00000 -0.02767 -0.02862 2.97302 D21 -0.50573 -0.00147 0.00000 -0.06804 -0.07300 -0.57873 D22 0.00453 -0.00120 0.00000 0.00954 0.00963 0.01417 D23 2.78034 -0.00038 0.00000 -0.03083 -0.03474 2.74560 D24 -1.96641 -0.00090 0.00000 -0.01022 -0.00969 -1.97610 D25 0.00000 -0.00005 0.00000 -0.00157 0.00000 0.00000 D26 2.22347 -0.00146 0.00000 -0.01182 -0.01191 2.21157 D27 2.16691 0.00082 0.00000 -0.02271 -0.02298 2.14393 D28 -2.14986 0.00166 0.00000 -0.01405 -0.01330 -2.16315 D29 0.07362 0.00026 0.00000 -0.02430 -0.02520 0.04841 D30 1.18890 -0.00030 0.00000 -0.00995 -0.01026 1.17864 D31 3.12072 0.00124 0.00000 0.01200 0.01342 3.13414 D32 -0.89242 -0.00074 0.00000 -0.01598 -0.01557 -0.90799 D33 -0.88037 0.00089 0.00000 0.00643 0.00747 -0.87290 D34 1.05145 0.00243 0.00000 0.02837 0.03114 1.08260 D35 -2.96168 0.00045 0.00000 0.00039 0.00215 -2.95953 D36 0.49040 -0.00099 0.00000 0.05681 0.06122 0.55162 D37 2.65033 -0.00217 0.00000 0.05201 0.05747 2.70780 D38 -1.63735 -0.00164 0.00000 0.05899 0.06282 -1.57453 D39 -3.00268 0.00064 0.00000 0.02081 0.02268 -2.98000 D40 -0.84274 -0.00055 0.00000 0.01601 0.01893 -0.82382 D41 1.15276 -0.00001 0.00000 0.02299 0.02428 1.17704 D42 -1.15009 0.00032 0.00000 -0.01263 -0.00975 -1.15983 D43 1.00985 -0.00086 0.00000 -0.01744 -0.01350 0.99635 D44 3.00535 -0.00033 0.00000 -0.01045 -0.00815 2.99720 D45 -3.12072 -0.00193 0.00000 -0.01453 -0.01342 -3.13414 D46 -1.18890 -0.00159 0.00000 0.00553 0.01026 -1.17864 D47 0.89242 0.00014 0.00000 0.01506 0.01557 0.90799 D48 -1.05145 -0.00450 0.00000 -0.03165 -0.03114 -1.08260 D49 0.88037 -0.00417 0.00000 -0.01158 -0.00747 0.87290 D50 2.96168 -0.00244 0.00000 -0.00206 -0.00215 2.95953 D51 -2.65033 0.00000 0.00000 -0.05544 -0.05747 -2.70780 D52 1.63735 0.00137 0.00000 -0.06031 -0.06282 1.57453 D53 -0.49040 0.00026 0.00000 -0.06034 -0.06122 -0.55162 D54 0.84274 -0.00132 0.00000 -0.01779 -0.01893 0.82382 D55 -1.15276 0.00005 0.00000 -0.02267 -0.02428 -1.17704 D56 3.00268 -0.00105 0.00000 -0.02269 -0.02268 2.98000 D57 -1.00985 -0.00245 0.00000 0.01281 0.01350 -0.99635 D58 -3.00535 -0.00108 0.00000 0.00793 0.00815 -2.99720 D59 1.15009 -0.00219 0.00000 0.00791 0.00975 1.15983 D60 1.96373 -0.00248 0.00000 -0.01963 -0.02080 1.94293 D61 2.06461 -0.00067 0.00000 -0.00786 -0.00736 2.05725 D62 0.12938 -0.00252 0.00000 -0.03507 -0.03812 0.09126 D63 -2.52356 -0.00248 0.00000 -0.00926 -0.00904 -2.53260 D64 -1.28792 0.00031 0.00000 0.01400 0.01827 -1.26965 D65 -1.18703 0.00212 0.00000 0.02577 0.03171 -1.15532 D66 -3.12227 0.00027 0.00000 -0.00143 0.00095 -3.12132 D67 0.50798 0.00032 0.00000 0.02438 0.03003 0.53801 D68 0.29697 -0.00292 0.00000 -0.00593 -0.01332 0.28365 D69 0.39786 -0.00111 0.00000 0.00584 0.00011 0.39797 D70 -1.53738 -0.00296 0.00000 -0.02137 -0.03065 -1.56803 D71 2.09287 -0.00292 0.00000 0.00444 -0.00156 2.09131 D72 -0.20867 0.00403 0.00000 0.05742 0.06009 -0.14858 D73 3.02172 0.00140 0.00000 0.02980 0.02763 3.04935 D74 1.45684 0.00353 0.00000 0.00809 0.01248 1.46932 D75 0.05818 -0.00110 0.00000 0.00029 0.01298 0.07116 D76 -1.84525 0.00056 0.00000 0.00227 0.01599 -1.82926 D77 2.39652 0.00229 0.00000 0.00485 0.02541 2.42193 D78 0.00000 0.00003 0.00000 0.00087 0.00000 0.00000 D79 -0.48693 0.00138 0.00000 0.01289 0.01329 -0.47364 D80 -2.30322 -0.00031 0.00000 -0.05886 -0.05581 -2.35903 D81 1.38032 -0.00113 0.00000 -0.03416 -0.03189 1.34843 D82 0.48693 -0.00090 0.00000 -0.01044 -0.01329 0.47364 D83 0.00000 0.00045 0.00000 0.00158 0.00000 0.00000 D84 -1.81629 -0.00125 0.00000 -0.07016 -0.06910 -1.88539 D85 1.86725 -0.00206 0.00000 -0.04546 -0.04518 1.82207 D86 2.30322 0.00005 0.00000 0.05687 0.05581 2.35903 D87 1.81629 0.00141 0.00000 0.06888 0.06910 1.88539 D88 0.00000 -0.00029 0.00000 -0.00286 0.00000 0.00000 D89 -2.59965 -0.00111 0.00000 0.02184 0.02391 -2.57573 D90 -1.38032 0.00095 0.00000 0.03550 0.03189 -1.34843 D91 -1.86725 0.00230 0.00000 0.04751 0.04518 -1.82207 D92 2.59965 0.00060 0.00000 -0.02423 -0.02391 2.57573 D93 0.00000 -0.00021 0.00000 0.00047 0.00000 0.00000 D94 -1.96373 0.00324 0.00000 0.02143 0.02080 -1.94293 D95 1.28792 0.00010 0.00000 -0.01359 -0.01827 1.26965 D96 -2.06461 -0.00047 0.00000 0.00537 0.00736 -2.05725 D97 1.18703 -0.00362 0.00000 -0.02966 -0.03171 1.15532 D98 -0.12938 0.00301 0.00000 0.03957 0.03812 -0.09126 D99 3.12227 -0.00014 0.00000 0.00455 -0.00095 3.12132 D100 2.52356 0.00250 0.00000 0.00908 0.00904 2.53260 D101 -0.50798 -0.00064 0.00000 -0.02594 -0.03003 -0.53801 D102 0.20867 -0.00409 0.00000 -0.05897 -0.06009 0.14858 D103 -3.02172 -0.00104 0.00000 -0.03031 -0.02763 -3.04935 D104 0.00000 0.00052 0.00000 0.00239 0.00000 0.00000 D105 -2.15616 0.00021 0.00000 -0.00713 -0.00128 -2.15744 D106 2.09607 -0.00032 0.00000 0.00004 0.00199 2.09805 D107 2.15616 -0.00032 0.00000 0.00387 0.00128 2.15744 D108 0.00000 -0.00063 0.00000 -0.00565 0.00000 0.00000 D109 -2.03096 -0.00116 0.00000 0.00152 0.00327 -2.02769 D110 -2.09607 0.00098 0.00000 0.00081 -0.00199 -2.09805 D111 2.03096 0.00067 0.00000 -0.00871 -0.00327 2.02769 D112 0.00000 0.00014 0.00000 -0.00154 0.00000 0.00000 D113 -0.74323 0.00009 0.00000 0.00741 -0.00086 -0.74409 D114 1.46809 -0.00262 0.00000 -0.00704 -0.02022 1.44787 D115 -2.74348 -0.00048 0.00000 -0.00713 -0.01741 -2.76088 Item Value Threshold Converged? Maximum Force 0.045411 0.000450 NO RMS Force 0.003956 0.000300 NO Maximum Displacement 0.123182 0.001800 NO RMS Displacement 0.032635 0.001200 NO Predicted change in Energy=-9.534376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214463 -0.821976 0.695214 2 6 0 -2.214463 -0.821976 -0.695214 3 6 0 -1.353553 0.047281 -1.358626 4 6 0 -1.353553 0.047281 1.358626 5 1 0 -2.750374 -1.607698 1.247613 6 1 0 -2.750374 -1.607698 -1.247613 7 1 0 -1.207998 -0.032095 -2.448224 8 1 0 -1.207998 -0.032095 2.448224 9 6 0 1.470359 -0.090005 -1.139534 10 6 0 0.388379 -1.016318 -0.704881 11 6 0 0.388379 -1.016318 0.704881 12 6 0 1.470359 -0.090005 1.139534 13 8 0 2.173215 0.351564 0.000000 14 1 0 0.129630 -1.862070 -1.347495 15 1 0 0.129630 -1.862070 1.347495 16 8 0 1.889625 0.292048 2.217791 17 8 0 1.889625 0.292048 -2.217791 18 6 0 -1.029560 1.379296 0.764270 19 1 0 -0.035320 1.740022 1.146825 20 1 0 -1.791716 2.112237 1.151591 21 6 0 -1.029560 1.379296 -0.764270 22 1 0 -0.035320 1.740022 -1.146825 23 1 0 -1.791716 2.112237 -1.151591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390428 0.000000 3 C 2.390613 1.391721 0.000000 4 C 1.391721 2.390613 2.717252 0.000000 5 H 1.099866 2.163131 3.388591 2.168499 0.000000 6 H 2.163131 1.099866 2.168499 3.388591 2.495227 7 H 3.393830 2.170237 1.102139 3.810458 4.303564 8 H 2.170237 3.393830 3.810458 1.102139 2.510560 9 C 4.180908 3.783003 2.835724 3.772814 5.080989 10 C 2.961895 2.610105 2.143117 2.902350 3.743493 11 C 2.610105 2.961895 2.902350 2.143117 3.239762 12 C 3.783003 4.180908 3.772814 2.835724 4.486608 13 O 4.594805 4.594805 3.791642 3.791642 5.443985 14 H 3.278601 2.646136 2.417763 3.628849 3.885063 15 H 2.646136 3.278601 3.628849 2.417763 2.892940 16 O 4.516949 5.154627 4.834136 3.363968 5.106845 17 O 5.154627 4.516949 3.363968 4.834136 6.094887 18 C 2.500872 2.894768 2.527039 1.494154 3.480941 19 H 3.393589 3.834788 3.298544 2.155915 4.311485 20 H 2.999433 3.492707 3.279820 2.121060 3.842676 21 C 2.894768 2.500872 1.494154 2.527039 3.991366 22 H 3.834788 3.393589 2.155915 3.298544 4.930728 23 H 3.492707 2.999433 2.121060 3.279820 4.529141 6 7 8 9 10 6 H 0.000000 7 H 2.510560 0.000000 8 H 4.303564 4.896448 0.000000 9 C 4.486608 2.981546 4.477606 0.000000 10 C 3.239762 2.560539 3.668676 1.489180 0.000000 11 C 3.743493 3.668676 2.560539 2.330365 1.409763 12 C 5.080989 4.477606 2.981546 2.279067 2.330365 13 O 5.443985 4.192087 4.192087 1.409797 2.356607 14 H 2.892940 2.519853 4.421034 2.231819 1.093253 15 H 3.885063 4.421034 2.519853 3.335128 2.234837 16 O 6.094887 5.609994 3.123049 3.404905 3.536605 17 O 5.106845 3.123049 5.609994 1.218355 2.500891 18 C 3.991366 3.513400 2.204442 3.468848 3.147685 19 H 4.930728 4.176116 2.491829 3.292948 3.347498 20 H 4.529141 4.230549 2.572964 4.554147 4.241127 21 C 3.480941 2.204442 3.513400 2.923912 2.784428 22 H 4.311485 2.491829 4.176116 2.369836 2.823516 23 H 3.842676 2.572964 4.230549 3.935880 3.839299 11 12 13 14 15 11 C 0.000000 12 C 1.489180 0.000000 13 O 2.356607 1.409797 0.000000 14 H 2.234837 3.335128 3.300327 0.000000 15 H 1.093253 2.231819 3.300327 2.694990 0.000000 16 O 2.500891 1.218355 2.236641 4.522065 2.914657 17 O 3.536605 3.404905 2.236641 2.914657 4.522065 18 C 2.784428 2.923912 3.449364 4.038530 3.491465 19 H 2.823516 2.369836 2.849676 4.384508 3.611446 20 H 3.839299 3.935880 4.488520 5.072683 4.418717 21 C 3.147685 3.468848 3.449364 3.491465 4.038530 22 H 3.347498 3.292948 2.849676 3.611446 4.384508 23 H 4.241127 4.554147 4.488520 4.418717 5.072683 16 17 18 19 20 16 O 0.000000 17 O 4.435583 0.000000 18 C 3.437509 4.312358 0.000000 19 H 2.636098 4.137956 1.124715 0.000000 20 H 4.242893 5.312070 1.126100 1.795408 0.000000 21 C 4.312358 3.437509 1.528540 2.184243 2.188288 22 H 4.137956 2.636098 2.184243 2.293649 2.916536 23 H 5.312070 4.242893 2.188288 2.916536 2.303181 21 22 23 21 C 0.000000 22 H 1.124715 0.000000 23 H 1.126100 1.795408 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665337 -2.310571 0.695214 2 6 0 0.665337 -2.310571 -0.695214 3 6 0 -0.133512 -1.383958 -1.358626 4 6 0 -0.133512 -1.383958 1.358626 5 1 0 1.406473 -2.906622 1.247613 6 1 0 1.406473 -2.906622 -1.247613 7 1 0 -0.042934 -1.245097 -2.448224 8 1 0 -0.042934 -1.245097 2.448224 9 6 0 0.225461 1.420408 -1.139534 10 6 0 1.063801 0.268922 -0.704881 11 6 0 1.063801 0.268922 0.704881 12 6 0 0.225461 1.420408 1.139534 13 8 0 -0.159457 2.155818 0.000000 14 1 0 1.886582 -0.055548 -1.347495 15 1 0 1.886582 -0.055548 1.347495 16 8 0 -0.122431 1.868425 2.217791 17 8 0 -0.122431 1.868425 -2.217791 18 6 0 -1.435917 -0.956199 0.764270 19 1 0 -1.717325 0.063332 1.146825 20 1 0 -2.226534 -1.658345 1.151591 21 6 0 -1.435917 -0.956199 -0.764270 22 1 0 -1.717325 0.063332 -1.146825 23 1 0 -2.226534 -1.658345 -1.151591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282942 0.8803320 0.6722764 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.7166573517 Hartrees. Integral buffers will 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 0.006899 Ang= 0.79 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 20 Cut=1.00D-07 Err=6.77D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.487653129400E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004941768 -0.004574944 0.000099888 2 6 -0.004941768 -0.004574944 -0.000099888 3 6 0.009995437 0.005213095 0.000614106 4 6 0.009995437 0.005213095 -0.000614106 5 1 -0.000990424 0.000487825 0.000477096 6 1 -0.000990424 0.000487825 -0.000477096 7 1 0.000274130 -0.000441748 -0.000219202 8 1 0.000274130 -0.000441748 0.000219202 9 6 0.004778215 -0.008820671 0.003692632 10 6 -0.004042233 0.002199764 -0.008803409 11 6 -0.004042233 0.002199764 0.008803409 12 6 0.004778215 -0.008820671 -0.003692632 13 8 -0.004318042 0.009005072 0.000000000 14 1 -0.000912019 -0.000772908 0.000460350 15 1 -0.000912019 -0.000772908 -0.000460350 16 8 0.001147163 0.002884461 0.003312654 17 8 0.001147163 0.002884461 -0.003312654 18 6 -0.002210884 -0.000768263 -0.002992803 19 1 -0.000629119 0.000203564 -0.000399109 20 1 -0.000309479 -0.000112710 -0.002057490 21 6 -0.002210884 -0.000768263 0.002992803 22 1 -0.000629119 0.000203564 0.000399109 23 1 -0.000309479 -0.000112710 0.002057490 ------------------------------------------------------------------- Cartesian Forces: Max 0.009995437 RMS 0.003726251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005290290 RMS 0.001202348 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 0.00099 0.00265 0.00530 0.00702 Eigenvalues --- 0.00819 0.01116 0.01191 0.01487 0.01530 Eigenvalues --- 0.01788 0.01974 0.02162 0.02265 0.02427 Eigenvalues --- 0.02568 0.02858 0.03082 0.03172 0.03299 Eigenvalues --- 0.03585 0.03655 0.03940 0.04096 0.04212 Eigenvalues --- 0.04332 0.04502 0.05183 0.05596 0.05647 Eigenvalues --- 0.06437 0.06842 0.07325 0.07925 0.09063 Eigenvalues --- 0.09716 0.10169 0.11566 0.13010 0.15491 Eigenvalues --- 0.17864 0.19204 0.24605 0.30102 0.33354 Eigenvalues --- 0.37649 0.39536 0.39865 0.40120 0.40315 Eigenvalues --- 0.40397 0.40712 0.41527 0.41828 0.43151 Eigenvalues --- 0.46054 0.54915 0.60245 0.64633 0.70699 Eigenvalues --- 0.78857 1.60825 1.61664 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D7 D89 1 -0.43224 -0.40144 -0.16339 0.15715 0.15560 D92 R17 D36 D37 D38 1 -0.15501 -0.15391 0.14961 0.14888 0.14568 RFO step: Lambda0=2.948233823D-04 Lambda=-4.17531511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03007656 RMS(Int)= 0.00157760 Iteration 2 RMS(Cart)= 0.00140917 RMS(Int)= 0.00072856 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00072855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072855 ClnCor: largest displacement from symmetrization is 1.83D-01 for atom 17. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62753 0.00199 0.00000 0.01998 0.02065 2.64818 R2 2.62997 0.00529 0.00000 0.01266 0.01267 2.64264 R3 2.07845 0.00037 0.00000 -0.00062 -0.00062 2.07783 R4 4.93238 0.00105 0.00000 0.06330 0.06374 4.99612 R5 2.62997 0.00527 0.00000 0.01721 0.01753 2.64750 R6 2.07845 0.00037 0.00000 -0.00070 -0.00070 2.07774 R7 4.93238 0.00082 0.00000 0.03062 0.03046 4.96285 R8 2.08274 0.00028 0.00000 0.00193 0.00193 2.08467 R9 4.04990 -0.00219 0.00000 -0.02638 -0.02704 4.02287 R10 2.82354 -0.00185 0.00000 -0.00400 -0.00337 2.82017 R11 2.08274 0.00028 0.00000 0.00142 0.00142 2.08416 R12 4.04990 -0.00206 0.00000 0.01054 0.01068 4.06059 R13 2.82354 -0.00120 0.00000 -0.00412 -0.00429 2.81925 R14 2.81414 0.00168 0.00000 0.00762 0.00705 2.82119 R15 2.66413 0.00075 0.00000 -0.06520 -0.06504 2.59909 R16 2.30236 0.00423 0.00000 0.00882 0.00882 2.31118 R17 4.47834 0.00104 0.00000 0.13205 0.13182 4.61016 R18 2.66407 0.00518 0.00000 0.00912 0.00824 2.67230 R19 2.06595 0.00054 0.00000 0.00019 0.00019 2.06614 R20 2.81414 0.00156 0.00000 -0.01669 -0.01652 2.79762 R21 2.06595 0.00054 0.00000 0.00022 0.00022 2.06617 R22 2.66413 0.00065 0.00000 0.04073 0.04126 2.70539 R23 2.30236 0.00423 0.00000 0.00196 0.00196 2.30432 R24 2.12540 -0.00063 0.00000 0.00006 0.00006 2.12547 R25 2.12802 -0.00057 0.00000 -0.00066 -0.00066 2.12736 R26 2.88852 -0.00494 0.00000 0.01334 0.01313 2.90166 R27 2.12540 -0.00028 0.00000 -0.00105 -0.00101 2.12439 R28 2.12802 -0.00057 0.00000 -0.00062 -0.00062 2.12740 A1 2.06768 -0.00163 0.00000 -0.01007 -0.01036 2.05732 A2 2.09699 0.00048 0.00000 0.00606 0.00631 2.10330 A3 1.57450 0.00036 0.00000 -0.00570 -0.00563 1.56887 A4 2.10388 0.00118 0.00000 0.00306 0.00312 2.10700 A5 2.01622 0.00014 0.00000 0.01286 0.01270 2.02892 A6 2.06768 -0.00145 0.00000 -0.01462 -0.01540 2.05227 A7 2.09699 0.00053 0.00000 0.00509 0.00533 2.10231 A8 1.57450 0.00029 0.00000 0.00343 0.00303 1.57753 A9 2.10388 0.00094 0.00000 0.00860 0.00913 2.11301 A10 2.01622 0.00018 0.00000 0.00499 0.00511 2.02133 A11 2.10363 -0.00087 0.00000 -0.00180 -0.00182 2.10181 A12 2.09593 0.00002 0.00000 -0.01534 -0.01653 2.07940 A13 1.72995 -0.00043 0.00000 -0.04475 -0.04521 1.68475 A14 2.01399 0.00057 0.00000 0.00746 0.00835 2.02235 A15 1.71615 0.00126 0.00000 0.04854 0.04909 1.76524 A16 2.10363 -0.00102 0.00000 -0.00026 0.00020 2.10382 A17 2.09593 -0.00003 0.00000 -0.01220 -0.01334 2.08260 A18 1.72995 -0.00059 0.00000 -0.03346 -0.03372 1.69623 A19 2.01399 0.00078 0.00000 0.00362 0.00391 2.01790 A20 1.71615 0.00135 0.00000 0.03327 0.03385 1.74999 A21 1.89773 0.00080 0.00000 0.02049 0.01716 1.91488 A22 2.35096 0.00037 0.00000 -0.03153 -0.03155 2.31941 A23 1.59041 -0.00087 0.00000 0.00648 0.00675 1.59717 A24 2.03261 -0.00105 0.00000 0.01612 0.01603 2.04863 A25 1.64825 -0.00131 0.00000 -0.10677 -0.10656 1.54168 A26 1.54456 0.00016 0.00000 0.00490 0.00513 1.54969 A27 2.31761 0.00113 0.00000 -0.01768 -0.01816 2.29945 A28 1.56709 -0.00020 0.00000 0.00890 0.00944 1.57653 A29 1.39363 -0.00063 0.00000 -0.02947 -0.02952 1.36411 A30 1.76482 -0.00008 0.00000 -0.01873 -0.01915 1.74568 A31 1.88078 -0.00030 0.00000 -0.00225 -0.00219 1.87859 A32 1.58305 0.00048 0.00000 -0.00848 -0.00815 1.57490 A33 1.86698 -0.00088 0.00000 -0.00385 -0.00431 1.86268 A34 2.07328 0.00062 0.00000 0.03574 0.03611 2.10939 A35 2.19913 0.00023 0.00000 -0.01405 -0.01437 2.18476 A36 1.56709 -0.00045 0.00000 -0.00663 -0.00689 1.56021 A37 2.31761 0.00134 0.00000 -0.01385 -0.01271 2.30490 A38 1.39363 -0.00042 0.00000 -0.02676 -0.02680 1.36683 A39 1.88078 -0.00073 0.00000 -0.00479 -0.00535 1.87543 A40 1.76482 0.00012 0.00000 -0.00628 -0.00486 1.75996 A41 1.58305 0.00084 0.00000 -0.02507 -0.02526 1.55779 A42 1.86698 -0.00073 0.00000 -0.00074 -0.00196 1.86503 A43 2.19913 0.00025 0.00000 -0.01371 -0.01374 2.18539 A44 2.07328 0.00036 0.00000 0.03740 0.03752 2.11080 A45 1.89773 0.00079 0.00000 0.00033 -0.00285 1.89487 A46 2.35096 0.00069 0.00000 0.02876 0.02965 2.38061 A47 2.03261 -0.00134 0.00000 -0.02580 -0.02495 2.00766 A48 1.88251 0.00043 0.00000 0.00885 0.00479 1.88730 A49 1.92017 -0.00017 0.00000 0.00199 0.00212 1.92229 A50 1.87199 0.00059 0.00000 0.01035 0.01027 1.88226 A51 1.97990 0.00110 0.00000 -0.00914 -0.00946 1.97044 A52 1.84684 0.00045 0.00000 0.00832 0.00825 1.85509 A53 1.91786 -0.00084 0.00000 0.00438 0.00444 1.92230 A54 1.92192 -0.00114 0.00000 -0.01472 -0.01454 1.90738 A55 1.97990 0.00124 0.00000 -0.00359 -0.00411 1.97579 A56 1.92017 -0.00074 0.00000 0.00335 0.00446 1.92463 A57 1.87199 0.00039 0.00000 0.00885 0.00874 1.88072 A58 1.91786 -0.00048 0.00000 -0.00441 -0.00534 1.91252 A59 1.92192 -0.00109 0.00000 -0.01451 -0.01420 1.90772 A60 1.84684 0.00065 0.00000 0.01159 0.01163 1.85847 A61 1.88907 0.00037 0.00000 -0.03252 -0.03323 1.85584 D1 0.00000 0.00007 0.00000 0.00070 0.00081 0.00081 D2 2.95960 0.00030 0.00000 -0.00415 -0.00400 2.95560 D3 0.86475 -0.00030 0.00000 -0.01420 -0.01409 0.85066 D4 -2.95960 -0.00025 0.00000 0.00623 0.00614 -2.95347 D5 0.00000 -0.00002 0.00000 0.00137 0.00133 0.00133 D6 -2.09485 -0.00061 0.00000 -0.00868 -0.00876 -2.10361 D7 -0.86475 0.00033 0.00000 0.01995 0.01984 -0.84491 D8 2.09485 0.00056 0.00000 0.01509 0.01503 2.10989 D9 0.00000 -0.00004 0.00000 0.00504 0.00494 0.00494 D10 -2.97302 -0.00029 0.00000 0.03866 0.03838 -2.93464 D11 0.57873 0.00028 0.00000 0.06268 0.06248 0.64120 D12 -0.01417 -0.00006 0.00000 0.03343 0.03338 0.01922 D13 -2.74560 0.00051 0.00000 0.05745 0.05747 -2.68813 D14 0.00000 0.00007 0.00000 -0.00933 -0.00918 -0.00918 D15 1.97610 -0.00089 0.00000 -0.02249 -0.02352 1.95258 D16 -2.21157 -0.00035 0.00000 -0.00047 -0.00078 -2.21234 D17 2.16315 0.00087 0.00000 -0.00144 -0.00096 2.16219 D18 -2.14393 -0.00009 0.00000 -0.01460 -0.01531 -2.15923 D19 -0.04841 0.00046 0.00000 0.00743 0.00744 -0.04098 D20 2.97302 0.00021 0.00000 -0.03824 -0.03833 2.93469 D21 -0.57873 -0.00041 0.00000 -0.06378 -0.06334 -0.64206 D22 0.01417 0.00002 0.00000 -0.03298 -0.03307 -0.01890 D23 2.74560 -0.00060 0.00000 -0.05851 -0.05807 2.68753 D24 -1.97610 0.00107 0.00000 -0.00587 -0.00545 -1.98155 D25 0.00000 0.00007 0.00000 -0.00933 -0.00924 -0.00924 D26 2.21157 0.00044 0.00000 -0.02168 -0.02211 2.18946 D27 2.14393 0.00023 0.00000 -0.01536 -0.01509 2.12884 D28 -2.16315 -0.00078 0.00000 -0.01882 -0.01888 -2.18203 D29 0.04841 -0.00040 0.00000 -0.03117 -0.03175 0.01666 D30 1.17864 0.00038 0.00000 -0.00721 -0.00727 1.17138 D31 3.13414 -0.00073 0.00000 -0.02019 -0.02071 3.11343 D32 -0.90799 -0.00035 0.00000 -0.03958 -0.04016 -0.94815 D33 -0.87290 -0.00043 0.00000 -0.01634 -0.01602 -0.88892 D34 1.08260 -0.00154 0.00000 -0.02933 -0.02946 1.05314 D35 -2.95953 -0.00117 0.00000 -0.04871 -0.04891 -3.00844 D36 0.55162 0.00112 0.00000 0.06457 0.06436 0.61597 D37 2.70780 0.00083 0.00000 0.05875 0.05779 2.76558 D38 -1.57453 0.00143 0.00000 0.07894 0.07875 -1.49578 D39 -2.98000 0.00021 0.00000 0.03854 0.03850 -2.94150 D40 -0.82382 -0.00008 0.00000 0.03272 0.03193 -0.79189 D41 1.17704 0.00052 0.00000 0.05290 0.05289 1.22992 D42 -1.15983 0.00054 0.00000 0.01515 0.01535 -1.14448 D43 0.99635 0.00025 0.00000 0.00933 0.00878 1.00513 D44 2.99720 0.00085 0.00000 0.02951 0.02974 3.02695 D45 -3.13414 0.00082 0.00000 -0.01371 -0.01336 3.13569 D46 -1.17864 -0.00018 0.00000 -0.01884 -0.01935 -1.19800 D47 0.90799 0.00040 0.00000 0.01294 0.01287 0.92086 D48 -1.08260 0.00184 0.00000 -0.00970 -0.00966 -1.09226 D49 0.87290 0.00084 0.00000 -0.01482 -0.01566 0.85724 D50 2.95953 0.00142 0.00000 0.01695 0.01656 2.97610 D51 -2.70780 -0.00075 0.00000 -0.06001 -0.05999 -2.76778 D52 1.57453 -0.00151 0.00000 -0.07646 -0.07654 1.49799 D53 -0.55162 -0.00118 0.00000 -0.05938 -0.05942 -0.61103 D54 0.82382 0.00019 0.00000 -0.03652 -0.03646 0.78736 D55 -1.17704 -0.00057 0.00000 -0.05297 -0.05301 -1.23005 D56 2.98000 -0.00024 0.00000 -0.03589 -0.03589 2.94411 D57 -0.99635 -0.00006 0.00000 -0.01690 -0.01697 -1.01331 D58 -2.99720 -0.00083 0.00000 -0.03335 -0.03352 -3.03073 D59 1.15983 -0.00050 0.00000 -0.01627 -0.01640 1.14344 D60 1.94293 -0.00184 0.00000 -0.09336 -0.09409 1.84884 D61 2.05725 -0.00195 0.00000 -0.10368 -0.10457 1.95268 D62 0.09126 -0.00128 0.00000 -0.09217 -0.09304 -0.00178 D63 -2.53260 -0.00127 0.00000 -0.11494 -0.11646 -2.64906 D64 -1.26965 0.00043 0.00000 0.00304 0.00269 -1.26696 D65 -1.15532 0.00033 0.00000 -0.00728 -0.00780 -1.16312 D66 -3.12132 0.00099 0.00000 0.00423 0.00374 -3.11758 D67 0.53801 0.00101 0.00000 -0.01854 -0.01968 0.51833 D68 0.28365 -0.00020 0.00000 0.01627 0.01587 0.29952 D69 0.39797 -0.00030 0.00000 0.00595 0.00539 0.40336 D70 -1.56803 0.00036 0.00000 0.01746 0.01693 -1.55110 D71 2.09131 0.00038 0.00000 -0.00531 -0.00650 2.08481 D72 -0.14858 0.00223 0.00000 0.14595 0.14608 -0.00250 D73 3.04935 0.00038 0.00000 0.07170 0.06846 3.11781 D74 1.46932 0.00094 0.00000 0.11810 0.11656 1.58588 D75 0.07116 0.00023 0.00000 -0.02637 -0.02640 0.04476 D76 -1.82926 -0.00043 0.00000 -0.04247 -0.04033 -1.86959 D77 2.42193 0.00062 0.00000 -0.05801 -0.05799 2.36394 D78 0.00000 -0.00004 0.00000 0.00497 0.00490 0.00490 D79 -0.47364 -0.00157 0.00000 0.01363 0.01356 -0.46008 D80 -2.35903 -0.00108 0.00000 0.02311 0.02215 -2.33687 D81 1.34843 -0.00093 0.00000 -0.03105 -0.03101 1.31742 D82 0.47364 0.00144 0.00000 0.01224 0.01227 0.48591 D83 0.00000 -0.00009 0.00000 0.02090 0.02093 0.02093 D84 -1.88539 0.00039 0.00000 0.03038 0.02952 -1.85586 D85 1.82207 0.00055 0.00000 -0.02378 -0.02364 1.79843 D86 2.35903 0.00084 0.00000 -0.01161 -0.01212 2.34691 D87 1.88539 -0.00069 0.00000 -0.00295 -0.00345 1.88193 D88 0.00000 -0.00021 0.00000 0.00653 0.00514 0.00514 D89 -2.57573 -0.00005 0.00000 -0.04763 -0.04802 -2.62376 D90 -1.34843 0.00093 0.00000 0.03274 0.03214 -1.31628 D91 -1.82207 -0.00060 0.00000 0.04140 0.04081 -1.78126 D92 2.57573 -0.00012 0.00000 0.05087 0.04940 2.62513 D93 0.00000 0.00004 0.00000 -0.00328 -0.00376 -0.00376 D94 -1.94293 0.00227 0.00000 0.10412 0.10383 -1.83910 D95 1.26965 -0.00036 0.00000 0.04402 0.04388 1.31352 D96 -2.05725 0.00263 0.00000 0.09352 0.09297 -1.96429 D97 1.15532 0.00000 0.00000 0.03343 0.03301 1.18833 D98 -0.09126 0.00163 0.00000 0.08541 0.08445 -0.00681 D99 3.12132 -0.00100 0.00000 0.02532 0.02450 -3.13737 D100 2.53260 0.00148 0.00000 0.11660 0.11601 2.64861 D101 -0.53801 -0.00115 0.00000 0.05650 0.05606 -0.48196 D102 0.14858 -0.00236 0.00000 -0.14249 -0.14286 0.00573 D103 -3.04935 -0.00020 0.00000 -0.09249 -0.09491 3.13892 D104 0.00000 0.00005 0.00000 -0.00340 -0.00322 -0.00322 D105 -2.15744 0.00048 0.00000 -0.00183 -0.00206 -2.15951 D106 2.09805 0.00062 0.00000 -0.00486 -0.00485 2.09321 D107 2.15744 -0.00002 0.00000 -0.00406 -0.00392 2.15352 D108 0.00000 0.00041 0.00000 -0.00249 -0.00276 -0.00276 D109 -2.02769 0.00055 0.00000 -0.00552 -0.00554 -2.03323 D110 -2.09805 -0.00063 0.00000 0.00003 0.00017 -2.09789 D111 2.02769 -0.00020 0.00000 0.00160 0.00133 2.02902 D112 0.00000 -0.00007 0.00000 -0.00143 -0.00146 -0.00146 D113 -0.74409 0.00028 0.00000 0.03837 0.03868 -0.70541 D114 1.44787 0.00101 0.00000 0.03303 0.03280 1.48067 D115 -2.76088 -0.00017 0.00000 0.02012 0.01975 -2.74113 Item Value Threshold Converged? Maximum Force 0.005290 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.178661 0.001800 NO RMS Displacement 0.030369 0.001200 NO Predicted change in Energy=-2.587457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226026 -0.809743 0.692141 2 6 0 -2.212054 -0.808497 -0.709144 3 6 0 -1.305241 0.047155 -1.348161 4 6 0 -1.336920 0.041643 1.355634 5 1 0 -2.784344 -1.579521 1.244144 6 1 0 -2.760572 -1.576963 -1.272591 7 1 0 -1.113455 -0.049496 -2.430213 8 1 0 -1.169197 -0.058873 2.441050 9 6 0 1.486984 -0.117137 -1.140783 10 6 0 0.403469 -1.045212 -0.700958 11 6 0 0.408107 -1.035049 0.713118 12 6 0 1.479857 -0.103723 1.132255 13 8 0 2.108992 0.424596 -0.040194 14 1 0 0.103462 -1.892256 -1.323799 15 1 0 0.109196 -1.871547 1.350601 16 8 0 1.939855 0.295109 2.188785 17 8 0 1.878719 0.242631 -2.242098 18 6 0 -1.046295 1.386926 0.779897 19 1 0 -0.068417 1.775250 1.177413 20 1 0 -1.839854 2.097132 1.144841 21 6 0 -1.031079 1.389086 -0.755516 22 1 0 -0.043734 1.782378 -1.121924 23 1 0 -1.818220 2.099115 -1.134496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401354 0.000000 3 C 2.396862 1.400997 0.000000 4 C 1.398425 2.398313 2.703985 0.000000 5 H 1.099538 2.176540 3.399097 2.176152 0.000000 6 H 2.175899 1.099493 2.182077 3.399153 2.516849 7 H 3.400718 2.178321 1.103160 3.793531 4.316682 8 H 2.177011 3.401941 3.793134 1.102888 2.520645 9 C 4.198304 3.787767 2.804732 3.772498 5.105946 10 C 2.985032 2.626226 2.128809 2.905129 3.772407 11 C 2.643834 2.989882 2.890605 2.148769 3.281795 12 C 3.798123 4.185411 3.732559 2.829357 4.513746 13 O 4.566431 4.543067 3.675626 3.737553 5.441576 14 H 3.265327 2.629438 2.397155 3.604722 3.877055 15 H 2.648445 3.280370 3.600745 2.398244 2.910186 16 O 4.562369 5.182113 4.806466 3.390522 5.169588 17 O 5.154239 4.493244 3.312844 4.829534 6.100678 18 C 2.494959 2.897606 2.527977 1.491885 3.469315 19 H 3.401904 3.850977 3.300691 2.155517 4.316851 20 H 2.967151 3.466767 3.271585 2.126596 3.797328 21 C 2.891100 2.495241 1.492371 2.523112 3.985625 22 H 3.843478 3.403621 2.157216 3.292534 4.940808 23 H 3.458954 2.964834 2.125874 3.265822 4.485944 6 7 8 9 10 6 H 0.000000 7 H 2.527102 0.000000 8 H 4.316040 4.871591 0.000000 9 C 4.493351 2.903358 4.459621 0.000000 10 C 3.258939 2.506557 3.649432 1.492908 0.000000 11 C 3.778523 3.628636 2.535065 2.333129 1.414121 12 C 5.092638 4.406743 2.955071 2.273088 2.325012 13 O 5.407190 4.039940 4.139666 1.375378 2.346434 14 H 2.881791 2.469980 4.376647 2.258025 1.093352 15 H 3.899165 4.371419 2.471671 3.344137 2.231215 16 O 6.130237 5.547666 3.139291 3.385420 3.536603 17 O 5.076799 3.012279 5.595763 1.223022 2.491990 18 C 3.992004 3.517475 2.205644 3.516919 3.195315 19 H 4.948490 4.175735 2.484452 3.372600 3.421397 20 H 4.493404 4.232810 2.603515 4.603794 4.279462 21 C 3.472170 2.209279 3.511936 2.959355 2.826077 22 H 4.323088 2.492326 4.165531 2.439592 2.893522 23 H 3.797453 2.606167 4.226426 3.979471 3.874358 11 12 13 14 15 11 C 0.000000 12 C 1.480437 0.000000 13 O 2.364541 1.431631 0.000000 14 H 2.230839 3.335493 3.322288 0.000000 15 H 1.093371 2.247574 3.347502 2.674486 0.000000 16 O 2.508619 1.219394 2.239135 4.527158 2.957747 17 O 3.539558 3.415451 2.221377 2.924475 4.528625 18 C 2.825899 2.954257 3.399186 4.062082 3.504070 19 H 2.887980 2.435104 2.836890 4.442545 3.655225 20 H 3.879468 3.983014 4.449165 5.077979 4.426234 21 C 3.178769 3.478068 3.361841 3.518143 4.045699 22 H 3.392556 3.310593 2.765491 3.683118 4.414514 23 H 4.265349 4.568147 4.407325 4.433931 5.065254 16 17 18 19 20 16 O 0.000000 17 O 4.431616 0.000000 18 C 3.477660 4.358620 0.000000 19 H 2.691998 4.222950 1.124748 0.000000 20 H 4.315473 5.360812 1.125750 1.800738 0.000000 21 C 4.323441 3.462832 1.535490 2.193639 2.183301 22 H 4.136108 2.705815 2.185963 2.299480 2.909182 23 H 5.331207 4.282601 2.183572 2.917469 2.279441 21 22 23 21 C 0.000000 22 H 1.124181 0.000000 23 H 1.125771 1.802577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329105 0.663235 0.670784 2 6 0 -2.299482 -0.737676 0.651648 3 6 0 -1.324676 -1.355203 -0.142838 4 6 0 -1.386770 1.347778 -0.103165 5 1 0 -2.949060 1.198509 1.404351 6 1 0 -2.897153 -1.317564 1.369565 7 1 0 -1.128550 -2.436535 -0.046835 8 1 0 -1.239052 2.433284 0.024186 9 6 0 1.445205 -1.122012 0.231193 10 6 0 0.291043 -0.706466 1.082078 11 6 0 0.280681 0.707586 1.091394 12 6 0 1.413791 1.150797 0.247997 13 8 0 2.093372 -0.007565 -0.247922 14 1 0 -0.063981 -1.344352 1.896006 15 1 0 -0.086496 1.329992 1.911914 16 8 0 1.890302 2.217514 -0.101254 17 8 0 1.874766 -2.214058 -0.113329 18 6 0 -0.990826 0.794301 -1.430799 19 1 0 0.008663 1.207182 -1.740008 20 1 0 -1.733565 1.161331 -2.192993 21 6 0 -0.958402 -0.740693 -1.452567 22 1 0 0.059399 -1.091451 -1.776347 23 1 0 -1.686474 -1.117411 -2.224158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237814 0.8800780 0.6746741 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 470.6270167659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.505325 0.497085 0.497751 0.499797 Ang= 119.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494234507895E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.000644263 -0.002911514 -0.013100187 2 6 0.000102027 -0.001437374 0.013552258 3 6 0.005858757 -0.000430271 0.001396580 4 6 0.006038588 0.001806119 -0.000536883 5 1 -0.000506223 0.000764445 -0.000332184 6 1 -0.000262560 0.001029745 0.000031448 7 1 -0.001137335 0.000747187 -0.000026199 8 1 -0.000820374 -0.000085488 -0.000143043 9 6 -0.012578140 -0.009302003 -0.019864688 10 6 -0.007424271 0.002165746 -0.006327679 11 6 -0.008294080 0.001955088 0.005917368 12 6 0.008174739 0.003883759 -0.003719270 13 8 0.007004888 0.007270178 0.026813343 14 1 0.002029671 -0.000624789 -0.000127295 15 1 0.001982032 -0.000472078 0.000349081 16 8 -0.001390234 -0.000615810 -0.001566299 17 8 0.001835446 0.000240199 -0.001399788 18 6 0.000128982 -0.001309143 -0.007801811 19 1 -0.000645426 -0.000376911 -0.001010511 20 1 0.000116212 -0.000689316 -0.000676596 21 6 0.000606100 -0.000504460 0.007891763 22 1 -0.000437690 -0.000422290 -0.000029492 23 1 0.000263154 -0.000681022 0.000710084 ------------------------------------------------------------------- Cartesian Forces: Max 0.026813343 RMS 0.005847316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023513399 RMS 0.002208981 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05967 -0.01653 0.00174 0.00503 0.00797 Eigenvalues --- 0.00986 0.01121 0.01465 0.01500 0.01661 Eigenvalues --- 0.01845 0.02089 0.02223 0.02407 0.02512 Eigenvalues --- 0.02535 0.02827 0.03072 0.03288 0.03547 Eigenvalues --- 0.03626 0.03825 0.04033 0.04159 0.04206 Eigenvalues --- 0.04425 0.04851 0.05196 0.05635 0.05714 Eigenvalues --- 0.06442 0.06839 0.07369 0.07897 0.08859 Eigenvalues --- 0.09692 0.10056 0.11561 0.12968 0.15503 Eigenvalues --- 0.17603 0.18648 0.24899 0.30207 0.33014 Eigenvalues --- 0.37518 0.39528 0.39865 0.40126 0.40316 Eigenvalues --- 0.40401 0.40711 0.41495 0.41817 0.43158 Eigenvalues --- 0.46044 0.54828 0.60023 0.64551 0.70394 Eigenvalues --- 0.78704 1.60818 1.61655 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D37 1 -0.43366 -0.41604 0.17134 0.17006 0.16856 D3 D21 D7 D11 D52 1 -0.16834 -0.16428 0.16424 0.15954 -0.15920 RFO step: Lambda0=8.277198510D-04 Lambda=-2.31070429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.01931635 RMS(Int)= 0.00113636 Iteration 2 RMS(Cart)= 0.00083566 RMS(Int)= 0.00056591 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00056591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64818 -0.01116 0.00000 -0.01750 -0.01735 2.63083 R2 2.64264 0.00241 0.00000 0.00538 0.00541 2.64805 R3 2.07783 -0.00044 0.00000 0.00037 0.00037 2.07819 R4 4.99612 -0.00041 0.00000 0.01158 0.01145 5.00757 R5 2.64750 0.00169 0.00000 0.00307 0.00305 2.65055 R6 2.07774 -0.00060 0.00000 0.00006 0.00006 2.07780 R7 4.96285 -0.00141 0.00000 0.02386 0.02419 4.98704 R8 2.08467 -0.00024 0.00000 -0.00081 -0.00081 2.08386 R9 4.02287 -0.00353 0.00000 0.03201 0.03124 4.05410 R10 2.82017 -0.00145 0.00000 0.00007 -0.00018 2.82000 R11 2.08416 -0.00026 0.00000 -0.00038 -0.00038 2.08378 R12 4.06059 -0.00419 0.00000 -0.00333 -0.00378 4.05681 R13 2.81925 -0.00162 0.00000 -0.00366 -0.00385 2.81541 R14 2.82119 -0.00079 0.00000 -0.03707 -0.03698 2.78421 R15 2.59909 0.02351 0.00000 0.18344 0.18287 2.78196 R16 2.31118 0.00192 0.00000 -0.00964 -0.00964 2.30154 R17 4.61016 -0.00109 0.00000 0.06979 0.07073 4.68089 R18 2.67230 0.00421 0.00000 0.00012 0.00045 2.67275 R19 2.06614 0.00000 0.00000 -0.00014 -0.00014 2.06600 R20 2.79762 0.00476 0.00000 0.02682 0.02714 2.82476 R21 2.06617 0.00002 0.00000 -0.00089 -0.00089 2.06528 R22 2.70539 -0.00744 0.00000 -0.14554 -0.14565 2.55974 R23 2.30432 -0.00208 0.00000 0.01108 0.01108 2.31540 R24 2.12547 -0.00105 0.00000 -0.00030 -0.00030 2.12517 R25 2.12736 -0.00074 0.00000 0.00021 0.00021 2.12757 R26 2.90166 -0.00858 0.00000 0.00321 0.00315 2.90481 R27 2.12439 -0.00069 0.00000 0.00096 0.00110 2.12549 R28 2.12740 -0.00085 0.00000 0.00008 0.00008 2.12748 A1 2.05732 0.00009 0.00000 0.00194 0.00194 2.05926 A2 2.10330 -0.00054 0.00000 0.00055 0.00047 2.10377 A3 1.56887 0.00168 0.00000 0.00507 0.00482 1.57369 A4 2.10700 0.00053 0.00000 -0.00191 -0.00186 2.10514 A5 2.02892 0.00009 0.00000 0.00235 0.00268 2.03160 A6 2.05227 0.00079 0.00000 0.00207 0.00202 2.05430 A7 2.10231 -0.00042 0.00000 0.00025 0.00013 2.10245 A8 1.57753 0.00141 0.00000 -0.00161 -0.00137 1.57616 A9 2.11301 -0.00029 0.00000 -0.00184 -0.00171 2.11130 A10 2.02133 0.00003 0.00000 0.00013 0.00018 2.02151 A11 2.10181 0.00036 0.00000 0.00568 0.00565 2.10746 A12 2.07940 -0.00068 0.00000 -0.00995 -0.01008 2.06932 A13 1.68475 0.00003 0.00000 -0.01164 -0.01196 1.67279 A14 2.02235 0.00002 0.00000 0.00451 0.00477 2.02711 A15 1.76524 0.00044 0.00000 0.01374 0.01344 1.77868 A16 2.10382 -0.00004 0.00000 0.00468 0.00472 2.10855 A17 2.08260 -0.00108 0.00000 -0.00831 -0.00830 2.07430 A18 1.69623 -0.00086 0.00000 -0.01933 -0.01903 1.67721 A19 2.01790 0.00094 0.00000 0.00418 0.00421 2.02211 A20 1.74999 0.00045 0.00000 0.01272 0.01222 1.76221 A21 1.91488 -0.00257 0.00000 -0.03172 -0.03193 1.88296 A22 2.31941 0.00163 0.00000 0.06796 0.06775 2.38716 A23 1.59717 -0.00026 0.00000 0.02160 0.02038 1.61755 A24 2.04863 0.00094 0.00000 -0.03644 -0.03601 2.01262 A25 1.54168 -0.00060 0.00000 -0.06299 -0.06197 1.47972 A26 1.54969 0.00072 0.00000 0.02027 0.01814 1.56783 A27 2.29945 0.00069 0.00000 -0.02119 -0.02039 2.27906 A28 1.57653 -0.00103 0.00000 -0.00304 -0.00351 1.57302 A29 1.36411 0.00076 0.00000 -0.00892 -0.00868 1.35543 A30 1.74568 0.00017 0.00000 -0.01933 -0.01850 1.72718 A31 1.87859 -0.00065 0.00000 -0.00813 -0.00869 1.86990 A32 1.57490 0.00067 0.00000 -0.00429 -0.00414 1.57076 A33 1.86268 0.00010 0.00000 0.00515 0.00505 1.86772 A34 2.10939 -0.00057 0.00000 0.01288 0.01214 2.12153 A35 2.18476 0.00032 0.00000 -0.00140 -0.00128 2.18348 A36 1.56021 -0.00206 0.00000 -0.00053 -0.00012 1.56008 A37 2.30490 0.00076 0.00000 -0.01416 -0.01524 2.28966 A38 1.36683 0.00108 0.00000 -0.01579 -0.01580 1.35103 A39 1.87543 -0.00170 0.00000 0.00463 0.00520 1.88063 A40 1.75996 0.00009 0.00000 -0.01233 -0.01336 1.74660 A41 1.55779 0.00125 0.00000 -0.01646 -0.01636 1.54143 A42 1.86503 0.00171 0.00000 0.00235 0.00265 1.86768 A43 2.18539 -0.00018 0.00000 -0.00888 -0.00951 2.17588 A44 2.11080 -0.00150 0.00000 0.02015 0.02035 2.13115 A45 1.89487 0.00242 0.00000 0.03147 0.03097 1.92584 A46 2.38061 -0.00176 0.00000 -0.07338 -0.07334 2.30727 A47 2.00766 -0.00066 0.00000 0.04220 0.04212 2.04978 A48 1.88730 -0.00166 0.00000 -0.00696 -0.00845 1.87884 A49 1.92229 0.00002 0.00000 0.00104 0.00105 1.92334 A50 1.88226 -0.00036 0.00000 -0.00137 -0.00132 1.88095 A51 1.97044 0.00109 0.00000 -0.00208 -0.00224 1.96820 A52 1.85509 0.00046 0.00000 0.00548 0.00547 1.86056 A53 1.92230 -0.00028 0.00000 0.00313 0.00316 1.92545 A54 1.90738 -0.00098 0.00000 -0.00593 -0.00587 1.90151 A55 1.97579 -0.00010 0.00000 -0.00024 0.00004 1.97582 A56 1.92463 0.00032 0.00000 0.01658 0.01665 1.94128 A57 1.88072 0.00009 0.00000 -0.00231 -0.00248 1.87824 A58 1.91252 0.00032 0.00000 -0.01383 -0.01422 1.89830 A59 1.90772 -0.00062 0.00000 -0.00456 -0.00468 1.90304 A60 1.85847 -0.00002 0.00000 0.00475 0.00498 1.86345 A61 1.85584 -0.00049 0.00000 -0.03106 -0.03053 1.82531 D1 0.00081 0.00000 0.00000 -0.00072 -0.00063 0.00017 D2 2.95560 0.00044 0.00000 0.00191 0.00187 2.95748 D3 0.85066 -0.00040 0.00000 0.00277 0.00254 0.85320 D4 -2.95347 -0.00051 0.00000 -0.00397 -0.00379 -2.95726 D5 0.00133 -0.00007 0.00000 -0.00134 -0.00128 0.00005 D6 -2.10361 -0.00092 0.00000 -0.00048 -0.00061 -2.10423 D7 -0.84491 0.00056 0.00000 0.00255 0.00296 -0.84196 D8 2.10989 0.00100 0.00000 0.00518 0.00546 2.11535 D9 0.00494 0.00016 0.00000 0.00604 0.00613 0.01107 D10 -2.93464 -0.00071 0.00000 0.01716 0.01724 -2.91740 D11 0.64120 -0.00046 0.00000 0.01473 0.01460 0.65580 D12 0.01922 -0.00032 0.00000 0.02069 0.02066 0.03988 D13 -2.68813 -0.00006 0.00000 0.01826 0.01802 -2.67010 D14 -0.00918 -0.00027 0.00000 -0.01126 -0.01149 -0.02066 D15 1.95258 0.00039 0.00000 -0.01360 -0.01333 1.93925 D16 -2.21234 -0.00045 0.00000 -0.00481 -0.00434 -2.21669 D17 2.16219 0.00013 0.00000 -0.00681 -0.00712 2.15507 D18 -2.15923 0.00079 0.00000 -0.00915 -0.00896 -2.16820 D19 -0.04098 -0.00004 0.00000 -0.00036 0.00003 -0.04095 D20 2.93469 0.00087 0.00000 -0.01469 -0.01476 2.91993 D21 -0.64206 0.00008 0.00000 -0.01301 -0.01280 -0.65486 D22 -0.01890 0.00045 0.00000 -0.01758 -0.01749 -0.03639 D23 2.68753 -0.00034 0.00000 -0.01590 -0.01553 2.67200 D24 -1.98155 0.00032 0.00000 -0.00737 -0.00752 -1.98907 D25 -0.00924 -0.00028 0.00000 -0.01131 -0.01151 -0.02075 D26 2.18946 0.00021 0.00000 -0.01068 -0.01060 2.17886 D27 2.12884 -0.00002 0.00000 -0.00675 -0.00693 2.12191 D28 -2.18203 -0.00062 0.00000 -0.01070 -0.01092 -2.19295 D29 0.01666 -0.00014 0.00000 -0.01007 -0.01001 0.00665 D30 1.17138 -0.00008 0.00000 -0.00546 -0.00585 1.16553 D31 3.11343 -0.00011 0.00000 -0.01029 -0.01036 3.10307 D32 -0.94815 0.00034 0.00000 -0.01554 -0.01545 -0.96360 D33 -0.88892 -0.00022 0.00000 -0.01009 -0.01050 -0.89942 D34 1.05314 -0.00025 0.00000 -0.01492 -0.01501 1.03812 D35 -3.00844 0.00020 0.00000 -0.02017 -0.02010 -3.02855 D36 0.61597 -0.00020 0.00000 0.01287 0.01262 0.62859 D37 2.76558 0.00039 0.00000 0.00713 0.00661 2.77220 D38 -1.49578 0.00058 0.00000 0.02036 0.02018 -1.47561 D39 -2.94150 -0.00086 0.00000 0.01497 0.01493 -2.92658 D40 -0.79189 -0.00028 0.00000 0.00924 0.00892 -0.78297 D41 1.22992 -0.00008 0.00000 0.02246 0.02249 1.25241 D42 -1.14448 -0.00058 0.00000 0.01040 0.00996 -1.13453 D43 1.00513 0.00001 0.00000 0.00467 0.00395 1.00909 D44 3.02695 0.00020 0.00000 0.01789 0.01752 3.04447 D45 3.13569 -0.00047 0.00000 -0.00875 -0.00895 3.12673 D46 -1.19800 0.00088 0.00000 -0.00975 -0.00990 -1.20789 D47 0.92086 -0.00038 0.00000 0.00605 0.00634 0.92720 D48 -1.09226 0.00038 0.00000 -0.00660 -0.00694 -1.09920 D49 0.85724 0.00173 0.00000 -0.00760 -0.00789 0.84936 D50 2.97610 0.00047 0.00000 0.00821 0.00835 2.98445 D51 -2.76778 -0.00009 0.00000 -0.01447 -0.01430 -2.78209 D52 1.49799 -0.00045 0.00000 -0.02079 -0.02064 1.47735 D53 -0.61103 0.00034 0.00000 -0.01111 -0.01102 -0.62205 D54 0.78736 0.00035 0.00000 -0.01710 -0.01714 0.77023 D55 -1.23005 0.00000 0.00000 -0.02342 -0.02347 -1.25352 D56 2.94411 0.00078 0.00000 -0.01374 -0.01385 2.93026 D57 -1.01331 0.00083 0.00000 -0.00296 -0.00307 -1.01639 D58 -3.03073 0.00047 0.00000 -0.00927 -0.00941 -3.04014 D59 1.14344 0.00126 0.00000 0.00041 0.00021 1.14365 D60 1.84884 -0.00095 0.00000 -0.04662 -0.04567 1.80317 D61 1.95268 -0.00055 0.00000 -0.05024 -0.04937 1.90331 D62 -0.00178 0.00006 0.00000 -0.03535 -0.03418 -0.03597 D63 -2.64906 0.00021 0.00000 -0.06421 -0.06309 -2.71215 D64 -1.26696 -0.00095 0.00000 -0.03609 -0.03626 -1.30322 D65 -1.16312 -0.00056 0.00000 -0.03972 -0.03996 -1.20308 D66 -3.11758 0.00005 0.00000 -0.02483 -0.02477 3.14083 D67 0.51833 0.00020 0.00000 -0.05368 -0.05368 0.46465 D68 0.29952 -0.00017 0.00000 0.01316 0.01351 0.31304 D69 0.40336 0.00022 0.00000 0.00954 0.00981 0.41317 D70 -1.55110 0.00083 0.00000 0.02443 0.02500 -1.52610 D71 2.08481 0.00098 0.00000 -0.00443 -0.00391 2.08090 D72 -0.00250 -0.00011 0.00000 0.05833 0.05820 0.05569 D73 3.11781 -0.00009 0.00000 0.05140 0.05281 -3.11257 D74 1.58588 -0.00054 0.00000 0.05947 0.06045 1.64633 D75 0.04476 -0.00046 0.00000 -0.02868 -0.02895 0.01581 D76 -1.86959 0.00211 0.00000 0.00463 0.00523 -1.86436 D77 2.36394 0.00118 0.00000 0.03954 0.03999 2.40393 D78 0.00490 0.00013 0.00000 0.00595 0.00600 0.01090 D79 -0.46008 -0.00021 0.00000 0.00984 0.01001 -0.45007 D80 -2.33687 -0.00033 0.00000 0.02083 0.02180 -2.31508 D81 1.31742 0.00000 0.00000 -0.01226 -0.01170 1.30571 D82 0.48591 0.00051 0.00000 0.00609 0.00609 0.49200 D83 0.02093 0.00017 0.00000 0.00998 0.01009 0.03103 D84 -1.85586 0.00005 0.00000 0.02097 0.02188 -1.83398 D85 1.79843 0.00038 0.00000 -0.01212 -0.01162 1.78681 D86 2.34691 0.00047 0.00000 -0.01682 -0.01613 2.33078 D87 1.88193 0.00013 0.00000 -0.01293 -0.01213 1.86981 D88 0.00514 0.00002 0.00000 -0.00194 -0.00034 0.00480 D89 -2.62376 0.00034 0.00000 -0.03503 -0.03384 -2.65760 D90 -1.31628 -0.00001 0.00000 0.01894 0.01905 -1.29723 D91 -1.78126 -0.00035 0.00000 0.02283 0.02305 -1.75820 D92 2.62513 -0.00046 0.00000 0.03381 0.03484 2.65998 D93 -0.00376 -0.00014 0.00000 0.00073 0.00134 -0.00242 D94 -1.83910 0.00073 0.00000 0.04287 0.04388 -1.79522 D95 1.31352 0.00021 0.00000 0.00528 0.00569 1.31922 D96 -1.96429 0.00116 0.00000 0.03577 0.03683 -1.92746 D97 1.18833 0.00064 0.00000 -0.00182 -0.00136 1.18697 D98 -0.00681 -0.00011 0.00000 0.03662 0.03797 0.03117 D99 -3.13737 -0.00063 0.00000 -0.00097 -0.00022 -3.13759 D100 2.64861 -0.00001 0.00000 0.05799 0.06000 2.70860 D101 -0.48196 -0.00053 0.00000 0.02040 0.02181 -0.46015 D102 0.00573 0.00012 0.00000 -0.05927 -0.05892 -0.05320 D103 3.13892 0.00051 0.00000 -0.03148 -0.02785 3.11107 D104 -0.00322 -0.00001 0.00000 -0.00150 -0.00140 -0.00463 D105 -2.15951 -0.00060 0.00000 -0.01250 -0.01237 -2.17188 D106 2.09321 -0.00040 0.00000 -0.00778 -0.00777 2.08543 D107 2.15352 0.00058 0.00000 0.00070 0.00072 2.15424 D108 -0.00276 -0.00001 0.00000 -0.01030 -0.01025 -0.01301 D109 -2.03323 0.00019 0.00000 -0.00558 -0.00565 -2.03888 D110 -2.09789 0.00040 0.00000 0.00567 0.00570 -2.09218 D111 2.02902 -0.00019 0.00000 -0.00533 -0.00527 2.02375 D112 -0.00146 0.00002 0.00000 -0.00061 -0.00067 -0.00213 D113 -0.70541 0.00061 0.00000 0.01993 0.01978 -0.68563 D114 1.48067 0.00093 0.00000 0.02145 0.02128 1.50195 D115 -2.74113 0.00035 0.00000 0.01145 0.01109 -2.73004 Item Value Threshold Converged? Maximum Force 0.023513 0.000450 NO RMS Force 0.002209 0.000300 NO Maximum Displacement 0.119096 0.001800 NO RMS Displacement 0.019380 0.001200 NO Predicted change in Energy=-6.700930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216727 -0.803137 0.689165 2 6 0 -2.213787 -0.801047 -0.703003 3 6 0 -1.305262 0.048005 -1.351859 4 6 0 -1.314341 0.041085 1.349922 5 1 0 -2.779536 -1.566700 1.245606 6 1 0 -2.774609 -1.563361 -1.262744 7 1 0 -1.110009 -0.055200 -2.432250 8 1 0 -1.125006 -0.069614 2.430580 9 6 0 1.467128 -0.146521 -1.168063 10 6 0 0.411704 -1.067841 -0.712020 11 6 0 0.422362 -1.041857 0.702059 12 6 0 1.495225 -0.085893 1.113778 13 8 0 2.075674 0.468842 0.022829 14 1 0 0.088671 -1.915069 -1.322849 15 1 0 0.105139 -1.869487 1.341460 16 8 0 1.896164 0.277554 2.213054 17 8 0 1.913872 0.232330 -2.235877 18 6 0 -1.038557 1.388246 0.776553 19 1 0 -0.062031 1.784737 1.168845 20 1 0 -1.840492 2.088381 1.142981 21 6 0 -1.037182 1.391671 -0.760601 22 1 0 -0.055672 1.806545 -1.120609 23 1 0 -1.839494 2.091337 -1.126958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392173 0.000000 3 C 2.391859 1.402612 0.000000 4 C 1.401289 2.394304 2.701805 0.000000 5 H 1.099732 2.168727 3.395230 2.177763 0.000000 6 H 2.167746 1.099524 2.182527 3.395976 2.508357 7 H 3.395213 2.182867 1.102733 3.788912 4.312608 8 H 2.182301 3.397026 3.788558 1.102689 2.526440 9 C 4.177467 3.767469 2.785278 3.756597 5.086931 10 C 2.990324 2.639028 2.145340 2.908704 3.776927 11 C 2.649894 2.996910 2.896733 2.146771 3.289841 12 C 3.804382 4.191529 3.733634 2.822331 4.525898 13 O 4.526217 4.531990 3.673908 3.665564 5.404784 14 H 3.255680 2.631838 2.407811 3.597039 3.865869 15 H 2.636978 3.270904 3.594436 2.380185 2.902106 16 O 4.517300 5.153491 4.796918 3.332905 5.118535 17 O 5.166228 4.522736 3.343395 4.828654 6.114354 18 C 2.489555 2.891930 2.529331 1.489850 3.461608 19 H 3.401456 3.849695 3.303908 2.154390 4.315421 20 H 2.950997 3.449029 3.267083 2.123931 3.775176 21 C 2.882765 2.489123 1.492277 2.520954 3.976510 22 H 3.841339 3.410482 2.169657 3.287039 4.939352 23 H 3.437818 2.947155 2.123956 3.257953 4.460267 6 7 8 9 10 6 H 0.000000 7 H 2.532427 0.000000 8 H 4.311974 4.862875 0.000000 9 C 4.473113 2.871959 4.435686 0.000000 10 C 3.271304 2.510029 3.637839 1.473339 0.000000 11 C 3.788540 3.625679 2.515430 2.321749 1.414358 12 C 5.105120 4.400284 2.932549 2.282819 2.339184 13 O 5.413668 4.055935 4.041232 1.472149 2.381217 14 H 2.885427 2.475221 4.355106 2.247635 1.093278 15 H 3.894681 4.359943 2.437003 3.334865 2.225623 16 O 6.106247 5.543162 3.048821 3.434510 3.545387 17 O 5.114035 3.043861 5.576897 1.217923 2.503816 18 C 3.985549 3.519241 2.206499 3.523563 3.217371 19 H 4.947774 4.177500 2.482038 3.395471 3.449533 20 H 4.471612 4.232118 2.612810 4.612599 4.298274 21 C 3.464537 2.212047 3.510941 2.967091 2.854966 22 H 4.332330 2.509606 4.156248 2.477022 2.940660 23 H 3.774877 2.616020 4.223303 3.992926 3.901343 11 12 13 14 15 11 C 0.000000 12 C 1.494797 0.000000 13 O 2.340301 1.354556 0.000000 14 H 2.230269 3.355805 3.382611 0.000000 15 H 1.092902 2.272748 3.330101 2.664750 0.000000 16 O 2.489186 1.225256 2.205879 4.536213 2.928691 17 O 3.532651 3.390682 2.276812 2.962482 4.526200 18 C 2.836412 2.950738 3.333443 4.073085 3.498569 19 H 2.905539 2.434611 2.759477 4.463162 3.662116 20 H 3.887584 3.981875 4.383379 5.082283 4.414702 21 C 3.192444 3.479881 3.339947 3.538106 4.044590 22 H 3.415264 3.313471 2.763971 3.729898 4.427285 23 H 4.275302 4.569637 4.391247 4.450560 5.055968 16 17 18 19 20 16 O 0.000000 17 O 4.449196 0.000000 18 C 3.451051 4.373525 0.000000 19 H 2.682629 4.231583 1.124589 0.000000 20 H 4.287977 5.381158 1.125859 1.804382 0.000000 21 C 4.323007 3.497032 1.537158 2.197312 2.180444 22 H 4.154610 2.757005 2.177214 2.289567 2.896352 23 H 5.329224 4.332825 2.181558 2.919605 2.269941 21 22 23 21 C 0.000000 22 H 1.124761 0.000000 23 H 1.125814 1.806425 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 -2.313986 0.666930 0.672614 2 6 0 -2.303574 -0.724881 0.642576 3 6 0 -1.332238 -1.352705 -0.150938 4 6 0 -1.356018 1.348309 -0.090033 5 1 0 -2.933817 1.205423 1.404217 6 1 0 -2.915457 -1.302292 1.350495 7 1 0 -1.139333 -2.434246 -0.055654 8 1 0 -1.180936 2.427169 0.056017 9 6 0 1.417625 -1.162483 0.248862 10 6 0 0.295535 -0.729470 1.099827 11 6 0 0.300613 0.684875 1.103305 12 6 0 1.438050 1.120212 0.236625 13 8 0 2.063083 0.043099 -0.296277 14 1 0 -0.085107 -1.358806 1.908717 15 1 0 -0.079388 1.305920 1.918374 16 8 0 1.858595 2.228235 -0.074309 17 8 0 1.896381 -2.220587 -0.117940 18 6 0 -0.979865 0.803808 -1.424830 19 1 0 0.020859 1.207853 -1.741056 20 1 0 -1.730613 1.181525 -2.174007 21 6 0 -0.970153 -0.732934 -1.459246 22 1 0 0.040840 -1.080628 -1.808661 23 1 0 -1.717454 -1.087853 -2.222810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167660 0.8843743 0.6771181 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 470.6595731836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003339 -0.001004 0.000702 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460596869503E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000603121 -0.002288665 -0.002381922 2 6 0.001116668 -0.000925723 0.002217544 3 6 0.003286009 0.000330231 0.001358013 4 6 0.005456806 -0.000311952 -0.000856535 5 1 -0.000360799 0.000472853 0.000055146 6 1 -0.000127087 0.000820363 -0.000376711 7 1 -0.001555163 0.000703152 0.000142298 8 1 -0.001489472 0.000291817 0.000130568 9 6 0.012702702 0.015833718 0.013538289 10 6 -0.006792963 0.002538818 -0.000917306 11 6 -0.009796835 0.001060881 0.005343652 12 6 -0.018820353 -0.015415906 0.031415658 13 8 0.007313901 0.002815890 -0.059141595 14 1 0.002375172 -0.000485996 -0.000638368 15 1 0.003728530 -0.000700270 0.000886733 16 8 0.000898827 -0.000044831 0.003441824 17 8 0.000120512 -0.000759671 0.007414693 18 6 -0.000440536 -0.000885913 -0.008467091 19 1 -0.000714788 -0.000236778 -0.001118038 20 1 0.000527685 -0.000430148 -0.000232835 21 6 0.002438453 0.000023388 0.009328076 22 1 -0.001052174 -0.001741895 -0.001295306 23 1 0.000581784 -0.000663364 0.000153211 ------------------------------------------------------------------- Cartesian Forces: Max 0.059141595 RMS 0.009513349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038496369 RMS 0.003656568 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06038 -0.00819 0.00193 0.00508 0.00800 Eigenvalues --- 0.01003 0.01166 0.01488 0.01508 0.01779 Eigenvalues --- 0.01848 0.02088 0.02309 0.02411 0.02514 Eigenvalues --- 0.02697 0.02872 0.03094 0.03281 0.03554 Eigenvalues --- 0.03638 0.03883 0.04049 0.04203 0.04231 Eigenvalues --- 0.04463 0.05183 0.05407 0.05637 0.06344 Eigenvalues --- 0.06837 0.07304 0.07450 0.08255 0.09094 Eigenvalues --- 0.09700 0.10502 0.11573 0.12983 0.17074 Eigenvalues --- 0.17710 0.24575 0.28683 0.30256 0.33990 Eigenvalues --- 0.37840 0.39540 0.39865 0.40132 0.40316 Eigenvalues --- 0.40401 0.40716 0.41538 0.41822 0.43157 Eigenvalues --- 0.46061 0.54793 0.59934 0.64533 0.70306 Eigenvalues --- 0.78661 1.60840 1.62174 Eigenvectors required to have negative eigenvalues: R12 R9 D36 D3 D38 1 -0.43059 -0.41639 0.16778 -0.16736 0.16729 D7 D37 D21 D11 D52 1 0.16340 0.16310 -0.16203 0.15676 -0.15549 RFO step: Lambda0=3.293645034D-04 Lambda=-1.13105405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.03466128 RMS(Int)= 0.00202506 Iteration 2 RMS(Cart)= 0.00185553 RMS(Int)= 0.00087161 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00087159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63083 -0.00231 0.00000 -0.04269 -0.04210 2.58873 R2 2.64805 0.00035 0.00000 0.01033 0.01044 2.65850 R3 2.07819 -0.00012 0.00000 0.00033 0.00033 2.07852 R4 5.00757 -0.00182 0.00000 0.03097 0.03153 5.03910 R5 2.65055 0.00073 0.00000 0.01066 0.01098 2.66153 R6 2.07780 -0.00031 0.00000 0.00106 0.00106 2.07886 R7 4.98704 -0.00097 0.00000 0.00763 0.00702 4.99406 R8 2.08386 -0.00048 0.00000 -0.00139 -0.00139 2.08247 R9 4.05410 -0.00202 0.00000 0.00577 0.00532 4.05943 R10 2.82000 -0.00117 0.00000 0.00260 0.00268 2.82267 R11 2.08378 -0.00016 0.00000 -0.00171 -0.00171 2.08207 R12 4.05681 -0.00399 0.00000 -0.01827 -0.01803 4.03878 R13 2.81541 0.00074 0.00000 0.00114 0.00107 2.81648 R14 2.78421 0.00710 0.00000 -0.00016 -0.00083 2.78338 R15 2.78196 -0.02773 0.00000 -0.06792 -0.06798 2.71398 R16 2.30154 -0.00669 0.00000 0.00596 0.00596 2.30750 R17 4.68089 -0.00204 0.00000 0.10867 0.10867 4.78957 R18 2.67275 0.00436 0.00000 0.00727 0.00663 2.67938 R19 2.06600 0.00003 0.00000 -0.00041 -0.00041 2.06559 R20 2.82476 -0.00385 0.00000 -0.01859 -0.01795 2.80681 R21 2.06528 -0.00003 0.00000 0.00020 0.00020 2.06548 R22 2.55974 0.03850 0.00000 0.16496 0.16486 2.72460 R23 2.31540 0.00337 0.00000 -0.00523 -0.00523 2.31017 R24 2.12517 -0.00109 0.00000 -0.00355 -0.00355 2.12162 R25 2.12757 -0.00072 0.00000 0.00082 0.00082 2.12838 R26 2.90481 -0.00755 0.00000 -0.01578 -0.01562 2.88918 R27 2.12549 -0.00023 0.00000 -0.00527 -0.00521 2.12028 R28 2.12748 -0.00088 0.00000 0.00242 0.00242 2.12989 A1 2.05926 -0.00127 0.00000 -0.00218 -0.00225 2.05701 A2 2.10377 0.00042 0.00000 0.00800 0.00773 2.11150 A3 1.57369 0.00044 0.00000 0.00078 0.00080 1.57450 A4 2.10514 0.00090 0.00000 -0.00292 -0.00271 2.10243 A5 2.03160 0.00014 0.00000 0.02683 0.02667 2.05828 A6 2.05430 0.00026 0.00000 0.00680 0.00652 2.06081 A7 2.10245 -0.00028 0.00000 0.00716 0.00711 2.10956 A8 1.57616 0.00090 0.00000 0.00885 0.00831 1.58447 A9 2.11130 0.00013 0.00000 -0.01028 -0.01021 2.10110 A10 2.02151 0.00016 0.00000 0.00777 0.00794 2.02945 A11 2.10746 -0.00039 0.00000 0.00263 0.00243 2.10988 A12 2.06932 0.00043 0.00000 -0.01406 -0.01399 2.05533 A13 1.67279 0.00044 0.00000 -0.00946 -0.00937 1.66342 A14 2.02711 -0.00033 0.00000 0.00593 0.00604 2.03316 A15 1.77868 0.00007 0.00000 0.02471 0.02468 1.80335 A16 2.10855 -0.00072 0.00000 0.00525 0.00565 2.11420 A17 2.07430 -0.00031 0.00000 -0.01585 -0.01630 2.05799 A18 1.67721 -0.00035 0.00000 -0.01821 -0.01827 1.65894 A19 2.02211 0.00088 0.00000 0.00705 0.00705 2.02916 A20 1.76221 0.00000 0.00000 0.00769 0.00782 1.77003 A21 1.88296 0.00501 0.00000 0.01554 0.01394 1.89690 A22 2.38716 0.00054 0.00000 0.01481 0.01323 2.40039 A23 1.61755 -0.00159 0.00000 0.02806 0.02785 1.64540 A24 2.01262 -0.00554 0.00000 -0.02969 -0.02677 1.98585 A25 1.47972 0.00002 0.00000 -0.12300 -0.12483 1.35489 A26 1.56783 0.00146 0.00000 0.07786 0.07610 1.64393 A27 2.27906 0.00009 0.00000 -0.03972 -0.04062 2.23844 A28 1.57302 -0.00123 0.00000 -0.00038 0.00043 1.57345 A29 1.35543 0.00076 0.00000 -0.01709 -0.01730 1.33814 A30 1.72718 -0.00031 0.00000 -0.04396 -0.04479 1.68239 A31 1.86990 -0.00091 0.00000 -0.01256 -0.01182 1.85807 A32 1.57076 0.00085 0.00000 0.00069 0.00079 1.57155 A33 1.86772 0.00202 0.00000 0.01751 0.01706 1.88478 A34 2.12153 -0.00155 0.00000 0.01385 0.01357 2.13510 A35 2.18348 -0.00044 0.00000 -0.00508 -0.00577 2.17772 A36 1.56008 -0.00011 0.00000 -0.00989 -0.01062 1.54947 A37 2.28966 0.00056 0.00000 -0.01914 -0.01767 2.27199 A38 1.35103 0.00101 0.00000 0.00211 0.00257 1.35360 A39 1.88063 -0.00080 0.00000 0.00509 0.00400 1.88463 A40 1.74660 0.00020 0.00000 -0.01208 -0.00997 1.73664 A41 1.54143 0.00131 0.00000 -0.01691 -0.01677 1.52466 A42 1.86768 -0.00089 0.00000 0.00249 0.00181 1.86948 A43 2.17588 0.00133 0.00000 -0.00010 0.00025 2.17613 A44 2.13115 -0.00086 0.00000 0.01009 0.00961 2.14076 A45 1.92584 -0.00655 0.00000 -0.03076 -0.03244 1.89341 A46 2.30727 0.00219 0.00000 0.03510 0.03594 2.34321 A47 2.04978 0.00437 0.00000 -0.00440 -0.00354 2.04624 A48 1.87884 0.00044 0.00000 -0.01210 -0.01549 1.86335 A49 1.92334 0.00005 0.00000 0.01129 0.01108 1.93442 A50 1.88095 -0.00061 0.00000 -0.01062 -0.01070 1.87025 A51 1.96820 0.00159 0.00000 0.00224 0.00261 1.97081 A52 1.86056 0.00033 0.00000 0.00272 0.00283 1.86339 A53 1.92545 -0.00072 0.00000 0.00209 0.00180 1.92725 A54 1.90151 -0.00072 0.00000 -0.00828 -0.00834 1.89317 A55 1.97582 -0.00021 0.00000 -0.00521 -0.00563 1.97019 A56 1.94128 -0.00074 0.00000 0.02489 0.02591 1.96720 A57 1.87824 -0.00017 0.00000 -0.01990 -0.02012 1.85812 A58 1.89830 0.00211 0.00000 0.01355 0.01210 1.91040 A59 1.90304 -0.00028 0.00000 -0.00838 -0.00835 1.89469 A60 1.86345 -0.00079 0.00000 -0.00614 -0.00567 1.85778 A61 1.82531 0.00129 0.00000 -0.05932 -0.05974 1.76557 D1 0.00017 -0.00034 0.00000 -0.00615 -0.00610 -0.00592 D2 2.95748 0.00035 0.00000 0.01494 0.01488 2.97236 D3 0.85320 -0.00036 0.00000 -0.00309 -0.00322 0.84998 D4 -2.95726 -0.00075 0.00000 -0.02343 -0.02346 -2.98072 D5 0.00005 -0.00006 0.00000 -0.00234 -0.00249 -0.00244 D6 -2.10423 -0.00077 0.00000 -0.02037 -0.02058 -2.12481 D7 -0.84196 -0.00012 0.00000 0.01262 0.01268 -0.82928 D8 2.11535 0.00057 0.00000 0.03370 0.03366 2.14900 D9 0.01107 -0.00014 0.00000 0.01568 0.01556 0.02663 D10 -2.91740 -0.00099 0.00000 0.02004 0.01988 -2.89752 D11 0.65580 -0.00083 0.00000 0.02772 0.02757 0.68338 D12 0.03988 -0.00064 0.00000 0.03853 0.03830 0.07818 D13 -2.67010 -0.00047 0.00000 0.04621 0.04599 -2.62411 D14 -0.02066 0.00031 0.00000 -0.02923 -0.02900 -0.04966 D15 1.93925 -0.00082 0.00000 -0.04177 -0.04212 1.89714 D16 -2.21669 -0.00093 0.00000 -0.03156 -0.03183 -2.24851 D17 2.15507 0.00111 0.00000 -0.01011 -0.00959 2.14548 D18 -2.16820 -0.00002 0.00000 -0.02265 -0.02271 -2.19090 D19 -0.04095 -0.00013 0.00000 -0.01244 -0.01242 -0.05337 D20 2.91993 0.00127 0.00000 -0.00513 -0.00567 2.91425 D21 -0.65486 0.00047 0.00000 -0.01804 -0.01827 -0.67314 D22 -0.03639 0.00062 0.00000 -0.02827 -0.02846 -0.06485 D23 2.67200 -0.00018 0.00000 -0.04118 -0.04105 2.63095 D24 -1.98907 -0.00133 0.00000 -0.03862 -0.03832 -2.02739 D25 -0.02075 0.00031 0.00000 -0.02944 -0.02936 -0.05010 D26 2.17886 0.00006 0.00000 -0.03193 -0.03266 2.14620 D27 2.12191 -0.00159 0.00000 -0.05480 -0.05443 2.06748 D28 -2.19295 0.00005 0.00000 -0.04562 -0.04547 -2.23842 D29 0.00665 -0.00020 0.00000 -0.04810 -0.04877 -0.04212 D30 1.16553 -0.00090 0.00000 -0.02565 -0.02592 1.13961 D31 3.10307 0.00091 0.00000 -0.02745 -0.02742 3.07565 D32 -0.96360 0.00055 0.00000 -0.03554 -0.03596 -0.99956 D33 -0.89942 -0.00070 0.00000 -0.03475 -0.03514 -0.93455 D34 1.03812 0.00110 0.00000 -0.03655 -0.03664 1.00148 D35 -3.02855 0.00075 0.00000 -0.04464 -0.04517 -3.07372 D36 0.62859 -0.00028 0.00000 0.01562 0.01558 0.64417 D37 2.77220 0.00178 0.00000 0.04853 0.04760 2.81980 D38 -1.47561 0.00032 0.00000 0.04300 0.04269 -1.43292 D39 -2.92658 -0.00107 0.00000 0.00278 0.00293 -2.92364 D40 -0.78297 0.00098 0.00000 0.03569 0.03495 -0.74801 D41 1.25241 -0.00048 0.00000 0.03016 0.03004 1.28245 D42 -1.13453 -0.00063 0.00000 0.00734 0.00784 -1.12668 D43 1.00909 0.00142 0.00000 0.04024 0.03986 1.04895 D44 3.04447 -0.00003 0.00000 0.03472 0.03495 3.07941 D45 3.12673 0.00116 0.00000 -0.03157 -0.03159 3.09514 D46 -1.20789 0.00001 0.00000 -0.03223 -0.03250 -1.24039 D47 0.92720 -0.00060 0.00000 -0.02613 -0.02639 0.90080 D48 -1.09920 0.00198 0.00000 -0.02752 -0.02760 -1.12681 D49 0.84936 0.00083 0.00000 -0.02818 -0.02851 0.82085 D50 2.98445 0.00022 0.00000 -0.02208 -0.02241 2.96204 D51 -2.78209 -0.00011 0.00000 -0.03744 -0.03747 -2.81956 D52 1.47735 -0.00019 0.00000 -0.04073 -0.04065 1.43670 D53 -0.62205 0.00014 0.00000 -0.02462 -0.02474 -0.64679 D54 0.77023 0.00042 0.00000 -0.03006 -0.03017 0.74005 D55 -1.25352 0.00034 0.00000 -0.03334 -0.03335 -1.28687 D56 2.93026 0.00067 0.00000 -0.01724 -0.01744 2.91282 D57 -1.01639 0.00056 0.00000 -0.01536 -0.01547 -1.03186 D58 -3.04014 0.00047 0.00000 -0.01865 -0.01865 -3.05878 D59 1.14365 0.00080 0.00000 -0.00254 -0.00274 1.14091 D60 1.80317 0.00032 0.00000 -0.07584 -0.07810 1.72507 D61 1.90331 -0.00046 0.00000 -0.09606 -0.09798 1.80533 D62 -0.03597 0.00006 0.00000 -0.07037 -0.07234 -0.10831 D63 -2.71215 0.00002 0.00000 -0.12002 -0.12303 -2.83518 D64 -1.30322 0.00021 0.00000 -0.10115 -0.10175 -1.40497 D65 -1.20308 -0.00057 0.00000 -0.12137 -0.12163 -1.32471 D66 3.14083 -0.00004 0.00000 -0.09568 -0.09599 3.04484 D67 0.46465 -0.00009 0.00000 -0.14533 -0.14668 0.31797 D68 0.31304 0.00071 0.00000 0.04413 0.04413 0.35717 D69 0.41317 -0.00007 0.00000 0.02391 0.02425 0.43743 D70 -1.52610 0.00045 0.00000 0.04960 0.04989 -1.47621 D71 2.08090 0.00041 0.00000 -0.00005 -0.00079 2.08011 D72 0.05569 -0.00053 0.00000 0.11492 0.11412 0.16982 D73 -3.11257 -0.00036 0.00000 0.13489 0.13227 -2.98030 D74 1.64633 -0.00263 0.00000 0.10370 0.10066 1.74699 D75 0.01581 0.00085 0.00000 -0.04295 -0.04395 -0.02814 D76 -1.86436 -0.00431 0.00000 -0.05384 -0.05239 -1.91675 D77 2.40393 0.00141 0.00000 -0.02176 -0.01748 2.38645 D78 0.01090 -0.00017 0.00000 0.01522 0.01484 0.02574 D79 -0.45007 -0.00097 0.00000 0.02882 0.02886 -0.42121 D80 -2.31508 -0.00049 0.00000 0.03929 0.03769 -2.27739 D81 1.30571 0.00072 0.00000 0.01071 0.01027 1.31599 D82 0.49200 -0.00010 0.00000 0.02428 0.02393 0.51593 D83 0.03103 -0.00091 0.00000 0.03788 0.03796 0.06898 D84 -1.83398 -0.00042 0.00000 0.04835 0.04678 -1.78720 D85 1.78681 0.00079 0.00000 0.01977 0.01937 1.80618 D86 2.33078 -0.00001 0.00000 -0.02298 -0.02426 2.30652 D87 1.86981 -0.00081 0.00000 -0.00938 -0.01023 1.85957 D88 0.00480 -0.00033 0.00000 0.00109 -0.00141 0.00339 D89 -2.65760 0.00088 0.00000 -0.02749 -0.02882 -2.68642 D90 -1.29723 -0.00030 0.00000 0.03568 0.03477 -1.26246 D91 -1.75820 -0.00110 0.00000 0.04928 0.04880 -1.70940 D92 2.65998 -0.00062 0.00000 0.05974 0.05762 2.71760 D93 -0.00242 0.00059 0.00000 0.03116 0.03021 0.02779 D94 -1.79522 0.00022 0.00000 0.09430 0.09369 -1.70153 D95 1.31922 0.00066 0.00000 0.09127 0.09162 1.41083 D96 -1.92746 0.00057 0.00000 0.07063 0.07004 -1.85742 D97 1.18697 0.00101 0.00000 0.06760 0.06797 1.25494 D98 0.03117 -0.00051 0.00000 0.07212 0.07096 0.10213 D99 -3.13759 -0.00007 0.00000 0.06908 0.06889 -3.06870 D100 2.70860 -0.00094 0.00000 0.09645 0.09461 2.80321 D101 -0.46015 -0.00051 0.00000 0.09341 0.09253 -0.36762 D102 -0.05320 0.00044 0.00000 -0.11476 -0.11428 -0.16748 D103 3.11107 0.00008 0.00000 -0.11300 -0.11341 2.99766 D104 -0.00463 -0.00006 0.00000 0.00278 0.00305 -0.00158 D105 -2.17188 -0.00053 0.00000 -0.03593 -0.03600 -2.20788 D106 2.08543 -0.00060 0.00000 -0.03150 -0.03127 2.05417 D107 2.15424 0.00062 0.00000 0.02070 0.02086 2.17510 D108 -0.01301 0.00014 0.00000 -0.01801 -0.01819 -0.03120 D109 -2.03888 0.00008 0.00000 -0.01358 -0.01346 -2.05234 D110 -2.09218 0.00018 0.00000 0.02032 0.02041 -2.07178 D111 2.02375 -0.00029 0.00000 -0.01839 -0.01865 2.00510 D112 -0.00213 -0.00036 0.00000 -0.01396 -0.01391 -0.01604 D113 -0.68563 -0.00110 0.00000 0.01886 0.01912 -0.66652 D114 1.50195 -0.00037 0.00000 0.03914 0.03954 1.54149 D115 -2.73004 -0.00004 0.00000 0.03298 0.03286 -2.69719 Item Value Threshold Converged? Maximum Force 0.038496 0.000450 NO RMS Force 0.003657 0.000300 NO Maximum Displacement 0.187382 0.001800 NO RMS Displacement 0.034783 0.001200 NO Predicted change in Energy=-7.413086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222721 -0.801349 0.666688 2 6 0 -2.199142 -0.786376 -0.702925 3 6 0 -1.267822 0.055980 -1.340680 4 6 0 -1.308380 0.021840 1.348941 5 1 0 -2.819997 -1.544917 1.214559 6 1 0 -2.775936 -1.519998 -1.285415 7 1 0 -1.057495 -0.046030 -2.417597 8 1 0 -1.118127 -0.108799 2.426285 9 6 0 1.455294 -0.170345 -1.191901 10 6 0 0.424983 -1.099470 -0.697308 11 6 0 0.431974 -1.047184 0.719575 12 6 0 1.477166 -0.069037 1.115698 13 8 0 1.991979 0.557716 -0.076330 14 1 0 0.071154 -1.948334 -1.288085 15 1 0 0.107047 -1.860423 1.373583 16 8 0 1.936066 0.302591 2.186109 17 8 0 1.948538 0.139268 -2.265159 18 6 0 -1.039440 1.377629 0.791404 19 1 0 -0.082375 1.796022 1.203050 20 1 0 -1.868194 2.052994 1.145780 21 6 0 -1.017237 1.399151 -0.737174 22 1 0 -0.057533 1.860646 -1.090566 23 1 0 -1.846569 2.071433 -1.098534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369897 0.000000 3 C 2.382513 1.408422 0.000000 4 C 1.406816 2.378408 2.690143 0.000000 5 H 1.099907 2.153506 3.391366 2.181233 0.000000 6 H 2.152489 1.100086 2.182011 3.386860 2.500486 7 H 3.382466 2.188966 1.101996 3.775495 4.306465 8 H 2.189963 3.379298 3.773538 1.101786 2.535168 9 C 4.168971 3.738114 2.736552 3.759083 5.094960 10 C 2.993275 2.642743 2.148157 2.906719 3.792565 11 C 2.666578 3.002383 2.889797 2.137229 3.326871 12 C 3.798297 4.163797 3.685699 2.796770 4.544624 13 O 4.490304 4.445751 3.532226 3.634684 5.407641 14 H 3.224682 2.616640 2.410995 3.569118 3.845092 15 H 2.655025 3.283895 3.595843 2.355197 2.948291 16 O 4.563205 5.160651 4.771159 3.362455 5.193971 17 O 5.184582 4.527764 3.347621 4.866520 6.138717 18 C 2.482670 2.874168 2.518868 1.490415 3.448292 19 H 3.408093 3.844765 3.302058 2.161502 4.319326 20 H 2.915903 3.404300 3.245150 2.116661 3.722314 21 C 2.875103 2.484874 1.493694 2.516669 3.965696 22 H 3.855152 3.426876 2.187275 3.301063 4.954056 23 H 3.392694 2.906524 2.110837 3.237377 4.401812 6 7 8 9 10 6 H 0.000000 7 H 2.531297 0.000000 8 H 4.303084 4.844669 0.000000 9 C 4.442254 2.798552 4.440446 0.000000 10 C 3.281554 2.503372 3.622078 1.472901 0.000000 11 C 3.812379 3.614233 2.489225 2.338754 1.417864 12 C 5.095048 4.348472 2.907708 2.309926 2.335781 13 O 5.339644 3.891701 4.047232 1.436177 2.363759 14 H 2.879132 2.483628 4.312172 2.255291 1.093061 15 H 3.936718 4.361333 2.382733 3.354973 2.229063 16 O 6.129949 5.502459 3.091120 3.444672 3.544466 17 O 5.102325 3.015594 5.610314 1.221078 2.512738 18 C 3.965456 3.510673 2.210994 3.543081 3.239879 19 H 4.944059 4.177691 2.489464 3.459309 3.500377 20 H 4.415991 4.214356 2.622145 4.631799 4.312037 21 C 3.451815 2.216753 3.505933 2.963698 2.885255 22 H 4.342400 2.529100 4.167951 2.534530 3.024857 23 H 3.714435 2.616527 4.208134 3.992065 3.921167 11 12 13 14 15 11 C 0.000000 12 C 1.485298 0.000000 13 O 2.375454 1.441798 0.000000 14 H 2.230014 3.359583 3.382042 0.000000 15 H 1.093006 2.269977 3.391550 2.663361 0.000000 16 O 2.496979 1.222488 2.277464 4.540329 2.946887 17 O 3.551939 3.419909 2.228892 2.972764 4.542059 18 C 2.837241 2.920841 3.258024 4.076730 3.484013 19 H 2.929526 2.432743 2.733708 4.499947 3.665317 20 H 3.883752 3.961736 4.316288 5.069063 4.389567 21 C 3.194822 3.436678 3.193761 3.562830 4.042788 22 H 3.460015 3.308561 2.631882 3.816268 4.466035 23 H 4.268847 4.531186 4.250964 4.457815 5.038598 16 17 18 19 20 16 O 0.000000 17 O 4.454281 0.000000 18 C 3.457535 4.450183 0.000000 19 H 2.696450 4.347173 1.122711 0.000000 20 H 4.314926 5.464824 1.126292 1.805122 0.000000 21 C 4.297677 3.566212 1.528891 2.189964 2.167292 22 H 4.139876 2.892600 2.176984 2.294661 2.883875 23 H 5.312816 4.415554 2.169029 2.912992 2.244495 21 22 23 21 C 0.000000 22 H 1.122005 0.000000 23 H 1.127092 1.801428 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 -2.345379 0.549994 0.682791 2 6 0 -2.262335 -0.815342 0.608098 3 6 0 -1.246324 -1.374913 -0.190811 4 6 0 -1.404020 1.306309 -0.038987 5 1 0 -3.017559 1.037713 1.403970 6 1 0 -2.865133 -1.454531 1.270110 7 1 0 -0.998119 -2.446386 -0.121991 8 1 0 -1.269849 2.382797 0.153637 9 6 0 1.444543 -1.130274 0.242896 10 6 0 0.329745 -0.721636 1.114491 11 6 0 0.279996 0.695304 1.126564 12 6 0 1.375132 1.178605 0.247242 13 8 0 1.984216 0.039130 -0.392598 14 1 0 -0.058828 -1.365859 1.907442 15 1 0 -0.130349 1.296317 1.942077 16 8 0 1.813520 2.282798 -0.040943 17 8 0 2.004195 -2.167252 -0.077256 18 6 0 -1.014464 0.825380 -1.394823 19 1 0 -0.048168 1.293888 -1.722317 20 1 0 -1.806732 1.178877 -2.113073 21 6 0 -0.925532 -0.698356 -1.483283 22 1 0 0.079159 -0.991247 -1.887887 23 1 0 -1.688045 -1.059391 -2.230655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2127914 0.8877769 0.6803998 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 470.7616680111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.008184 -0.000232 -0.016133 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459351136377E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000064601 -0.002764654 0.019791508 2 6 0.000384972 -0.000844102 -0.020840847 3 6 0.007592142 -0.001224263 0.001561433 4 6 0.008303456 -0.000652927 -0.000656277 5 1 0.000012293 -0.000024531 0.000702980 6 1 0.000020012 0.000175318 -0.000820167 7 1 -0.001907287 0.000913875 -0.000156668 8 1 -0.002692614 0.000811412 0.000622111 9 6 0.014074257 0.018323097 0.015466781 10 6 -0.014554552 0.004235496 -0.004307666 11 6 -0.008404886 0.006079844 0.002436677 12 6 0.005838859 0.011914966 -0.016288199 13 8 -0.012201693 -0.026358533 0.013272349 14 1 0.003878686 -0.001395599 -0.000453248 15 1 0.005620346 -0.001959172 0.000540968 16 8 -0.000898957 -0.000095989 -0.009855449 17 8 -0.004529475 -0.002991171 0.000011114 18 6 -0.001233038 0.000029057 -0.003163502 19 1 0.000233402 -0.000509061 -0.000389609 20 1 0.000744509 0.000439336 0.000741983 21 6 -0.002020159 -0.001022376 0.003838979 22 1 0.000909902 -0.003539598 -0.001630525 23 1 0.000765224 0.000459577 -0.000424727 ------------------------------------------------------------------- Cartesian Forces: Max 0.026358533 RMS 0.007427419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025229515 RMS 0.002960612 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05962 -0.00888 0.00233 0.00507 0.00800 Eigenvalues --- 0.01002 0.01197 0.01497 0.01533 0.01794 Eigenvalues --- 0.01924 0.02086 0.02362 0.02405 0.02509 Eigenvalues --- 0.02700 0.02862 0.03108 0.03271 0.03553 Eigenvalues --- 0.03631 0.03879 0.04049 0.04212 0.04227 Eigenvalues --- 0.04466 0.05177 0.05410 0.05635 0.06416 Eigenvalues --- 0.06834 0.07305 0.07484 0.08261 0.09163 Eigenvalues --- 0.09742 0.10392 0.11592 0.12958 0.16954 Eigenvalues --- 0.17892 0.26724 0.29417 0.30266 0.34293 Eigenvalues --- 0.37718 0.39531 0.39865 0.40140 0.40326 Eigenvalues --- 0.40453 0.40715 0.41518 0.41801 0.43155 Eigenvalues --- 0.46197 0.54707 0.59787 0.64476 0.70099 Eigenvalues --- 0.78534 1.60970 1.62266 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D37 1 0.43618 0.41760 -0.17537 -0.17108 -0.17013 D3 D7 D21 D52 D11 1 0.16896 -0.16696 0.16637 0.16369 -0.16224 RFO step: Lambda0=4.401388958D-04 Lambda=-1.14393572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.04356744 RMS(Int)= 0.00240729 Iteration 2 RMS(Cart)= 0.00210304 RMS(Int)= 0.00082893 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00082888 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58873 0.01899 0.00000 0.09110 0.09098 2.67971 R2 2.65850 0.00120 0.00000 -0.00469 -0.00427 2.65423 R3 2.07852 0.00036 0.00000 -0.00390 -0.00390 2.07462 R4 5.03910 -0.00190 0.00000 -0.02939 -0.02948 5.00962 R5 2.66153 0.00007 0.00000 -0.00496 -0.00441 2.65712 R6 2.07886 0.00031 0.00000 -0.00389 -0.00389 2.07497 R7 4.99406 -0.00227 0.00000 -0.06150 -0.06178 4.93228 R8 2.08247 -0.00030 0.00000 0.00067 0.00067 2.08314 R9 4.05943 -0.00311 0.00000 0.01304 0.01345 4.07287 R10 2.82267 -0.00018 0.00000 0.00001 -0.00030 2.82237 R11 2.08207 0.00005 0.00000 0.00075 0.00075 2.08283 R12 4.03878 -0.00260 0.00000 0.00412 0.00442 4.04320 R13 2.81648 -0.00036 0.00000 -0.00293 -0.00348 2.81299 R14 2.78338 0.00026 0.00000 0.03518 0.03458 2.81796 R15 2.71398 -0.01515 0.00000 -0.10894 -0.10871 2.60527 R16 2.30750 -0.00260 0.00000 0.00495 0.00495 2.31246 R17 4.78957 -0.00340 0.00000 0.00364 0.00351 4.79308 R18 2.67938 -0.00105 0.00000 -0.01121 -0.01138 2.66800 R19 2.06559 0.00007 0.00000 -0.00349 -0.00349 2.06210 R20 2.80681 -0.00282 0.00000 0.01268 0.01290 2.81971 R21 2.06548 0.00011 0.00000 -0.00099 -0.00099 2.06449 R22 2.72460 -0.02523 0.00000 -0.11519 -0.11400 2.61060 R23 2.31017 -0.00900 0.00000 0.00211 0.00211 2.31228 R24 2.12162 -0.00013 0.00000 -0.00054 -0.00054 2.12107 R25 2.12838 -0.00005 0.00000 0.00037 0.00037 2.12875 R26 2.88918 -0.00238 0.00000 -0.00338 -0.00407 2.88511 R27 2.12028 -0.00034 0.00000 -0.00151 -0.00167 2.11861 R28 2.12989 -0.00015 0.00000 0.00192 0.00192 2.13181 A1 2.05701 -0.00257 0.00000 -0.00698 -0.00735 2.04966 A2 2.11150 0.00208 0.00000 0.00558 0.00565 2.11715 A3 1.57450 -0.00188 0.00000 -0.00921 -0.00965 1.56485 A4 2.10243 0.00049 0.00000 0.00665 0.00638 2.10881 A5 2.05828 0.00084 0.00000 0.02462 0.02468 2.08296 A6 2.06081 -0.00317 0.00000 -0.01447 -0.01482 2.04599 A7 2.10956 0.00222 0.00000 0.01407 0.01445 2.12401 A8 1.58447 -0.00211 0.00000 -0.01230 -0.01263 1.57184 A9 2.10110 0.00091 0.00000 0.00442 0.00404 2.10514 A10 2.02945 0.00084 0.00000 0.00315 0.00324 2.03269 A11 2.10988 -0.00120 0.00000 -0.00361 -0.00325 2.10664 A12 2.05533 0.00108 0.00000 0.01408 0.01417 2.06950 A13 1.66342 0.00113 0.00000 0.01829 0.01859 1.68201 A14 2.03316 -0.00011 0.00000 -0.00883 -0.00925 2.02391 A15 1.80335 -0.00085 0.00000 0.01044 0.01044 1.81379 A16 2.11420 -0.00098 0.00000 -0.00808 -0.00797 2.10623 A17 2.05799 0.00088 0.00000 0.01330 0.01343 2.07142 A18 1.65894 0.00162 0.00000 0.02652 0.02675 1.68569 A19 2.02916 -0.00016 0.00000 -0.00673 -0.00697 2.02219 A20 1.77003 -0.00088 0.00000 -0.00927 -0.00904 1.76099 A21 1.89690 -0.00119 0.00000 -0.01145 -0.01202 1.88488 A22 2.40039 -0.00375 0.00000 -0.05585 -0.05812 2.34226 A23 1.64540 -0.00077 0.00000 0.01516 0.01540 1.66080 A24 1.98585 0.00495 0.00000 0.06778 0.06929 2.05515 A25 1.35489 0.00231 0.00000 -0.10412 -0.10320 1.25169 A26 1.64393 0.00052 0.00000 0.10896 0.11336 1.75728 A27 2.23844 0.00175 0.00000 -0.02728 -0.02804 2.21040 A28 1.57345 0.00221 0.00000 0.02292 0.02288 1.59633 A29 1.33814 -0.00035 0.00000 -0.00456 -0.00467 1.33346 A30 1.68239 0.00148 0.00000 -0.03798 -0.03825 1.64414 A31 1.85807 0.00102 0.00000 -0.00681 -0.00800 1.85007 A32 1.57155 0.00010 0.00000 0.01485 0.01461 1.58615 A33 1.88478 -0.00400 0.00000 -0.02143 -0.02196 1.86282 A34 2.13510 0.00077 0.00000 -0.00487 -0.00485 2.13026 A35 2.17772 0.00220 0.00000 0.03738 0.03773 2.21544 A36 1.54947 0.00177 0.00000 -0.00378 -0.00406 1.54540 A37 2.27199 0.00137 0.00000 -0.00589 -0.00643 2.26556 A38 1.35360 -0.00005 0.00000 0.04391 0.04352 1.39712 A39 1.88463 0.00126 0.00000 0.01465 0.01409 1.89871 A40 1.73664 0.00101 0.00000 -0.00016 0.00048 1.73711 A41 1.52466 0.00017 0.00000 0.00553 0.00453 1.52919 A42 1.86948 -0.00360 0.00000 -0.02417 -0.02484 1.84464 A43 2.17613 0.00182 0.00000 0.03585 0.03593 2.21206 A44 2.14076 0.00081 0.00000 -0.02141 -0.02072 2.12004 A45 1.89341 0.00263 0.00000 0.00243 0.00201 1.89542 A46 2.34321 0.00346 0.00000 0.02271 0.02250 2.36571 A47 2.04624 -0.00605 0.00000 -0.02410 -0.02431 2.02193 A48 1.86335 0.00639 0.00000 0.03800 0.03625 1.89960 A49 1.93442 -0.00059 0.00000 -0.00442 -0.00442 1.93000 A50 1.87025 -0.00029 0.00000 -0.00280 -0.00284 1.86740 A51 1.97081 0.00140 0.00000 0.00287 0.00286 1.97367 A52 1.86339 0.00007 0.00000 -0.00824 -0.00827 1.85511 A53 1.92725 -0.00121 0.00000 0.00214 0.00203 1.92928 A54 1.89317 0.00061 0.00000 0.01002 0.01014 1.90331 A55 1.97019 0.00194 0.00000 0.01280 0.01263 1.98282 A56 1.96720 0.00005 0.00000 -0.00235 -0.00173 1.96546 A57 1.85812 -0.00051 0.00000 -0.01856 -0.01850 1.83962 A58 1.91040 -0.00232 0.00000 0.00564 0.00465 1.91505 A59 1.89469 0.00068 0.00000 0.00372 0.00395 1.89864 A60 1.85778 0.00018 0.00000 -0.00264 -0.00254 1.85523 A61 1.76557 0.00044 0.00000 -0.00952 -0.01014 1.75543 D1 -0.00592 0.00016 0.00000 0.00640 0.00644 0.00052 D2 2.97236 -0.00007 0.00000 0.03454 0.03451 3.00686 D3 0.84998 -0.00044 0.00000 0.03401 0.03405 0.88404 D4 -2.98072 0.00016 0.00000 -0.02963 -0.02954 -3.01026 D5 -0.00244 -0.00006 0.00000 -0.00149 -0.00148 -0.00391 D6 -2.12481 -0.00044 0.00000 -0.00203 -0.00193 -2.12674 D7 -0.82928 0.00067 0.00000 -0.00371 -0.00374 -0.83301 D8 2.14900 0.00045 0.00000 0.02443 0.02433 2.17333 D9 0.02663 0.00007 0.00000 0.02389 0.02387 0.05051 D10 -2.89752 -0.00111 0.00000 -0.02381 -0.02369 -2.92122 D11 0.68338 -0.00040 0.00000 -0.01847 -0.01828 0.66510 D12 0.07818 -0.00095 0.00000 0.01193 0.01204 0.09022 D13 -2.62411 -0.00025 0.00000 0.01727 0.01746 -2.60665 D14 -0.04966 -0.00012 0.00000 -0.04419 -0.04384 -0.09350 D15 1.89714 -0.00294 0.00000 -0.08192 -0.08249 1.81464 D16 -2.24851 -0.00152 0.00000 -0.07440 -0.07437 -2.32288 D17 2.14548 0.00145 0.00000 -0.03405 -0.03375 2.11174 D18 -2.19090 -0.00136 0.00000 -0.07178 -0.07240 -2.26331 D19 -0.05337 0.00006 0.00000 -0.06426 -0.06428 -0.11764 D20 2.91425 0.00080 0.00000 0.01780 0.01748 2.93174 D21 -0.67314 0.00022 0.00000 0.01981 0.01948 -0.65365 D22 -0.06485 0.00089 0.00000 -0.01115 -0.01130 -0.07615 D23 2.63095 0.00031 0.00000 -0.00914 -0.00931 2.62164 D24 -2.02739 0.00264 0.00000 -0.02701 -0.02594 -2.05333 D25 -0.05010 -0.00013 0.00000 -0.04490 -0.04486 -0.09497 D26 2.14620 0.00158 0.00000 -0.01186 -0.01144 2.13476 D27 2.06748 0.00103 0.00000 -0.03712 -0.03632 2.03116 D28 -2.23842 -0.00174 0.00000 -0.05502 -0.05525 -2.29366 D29 -0.04212 -0.00004 0.00000 -0.02198 -0.02182 -0.06394 D30 1.13961 0.00129 0.00000 -0.02914 -0.02899 1.11062 D31 3.07565 -0.00221 0.00000 -0.06726 -0.06705 3.00860 D32 -0.99956 0.00039 0.00000 -0.02346 -0.02318 -1.02274 D33 -0.93455 0.00125 0.00000 -0.02818 -0.02800 -0.96255 D34 1.00148 -0.00225 0.00000 -0.06630 -0.06605 0.93543 D35 -3.07372 0.00035 0.00000 -0.02250 -0.02218 -3.09590 D36 0.64417 0.00158 0.00000 -0.02179 -0.02169 0.62248 D37 2.81980 0.00004 0.00000 -0.00582 -0.00654 2.81326 D38 -1.43292 -0.00003 0.00000 -0.02166 -0.02166 -1.45457 D39 -2.92364 0.00072 0.00000 -0.01886 -0.01861 -2.94226 D40 -0.74801 -0.00082 0.00000 -0.00290 -0.00346 -0.75147 D41 1.28245 -0.00089 0.00000 -0.01874 -0.01858 1.26388 D42 -1.12668 0.00153 0.00000 0.00535 0.00571 -1.12097 D43 1.04895 -0.00001 0.00000 0.02131 0.02086 1.06981 D44 3.07941 -0.00008 0.00000 0.00547 0.00575 3.08516 D45 3.09514 0.00157 0.00000 -0.04239 -0.04220 3.05294 D46 -1.24039 -0.00156 0.00000 -0.06442 -0.06494 -1.30533 D47 0.90080 -0.00065 0.00000 -0.08522 -0.08519 0.81561 D48 -1.12681 0.00167 0.00000 -0.04400 -0.04403 -1.17084 D49 0.82085 -0.00146 0.00000 -0.06603 -0.06678 0.75407 D50 2.96204 -0.00056 0.00000 -0.08684 -0.08702 2.87502 D51 -2.81956 -0.00019 0.00000 -0.00113 -0.00106 -2.82062 D52 1.43670 0.00020 0.00000 0.01267 0.01271 1.44941 D53 -0.64679 -0.00120 0.00000 0.00044 0.00033 -0.64646 D54 0.74005 0.00070 0.00000 0.00461 0.00467 0.74472 D55 -1.28687 0.00110 0.00000 0.01841 0.01844 -1.26843 D56 2.91282 -0.00030 0.00000 0.00617 0.00607 2.91889 D57 -1.03186 -0.00065 0.00000 -0.01895 -0.01918 -1.05104 D58 -3.05878 -0.00025 0.00000 -0.00515 -0.00540 -3.06418 D59 1.14091 -0.00165 0.00000 -0.01739 -0.01778 1.12313 D60 1.72507 0.00110 0.00000 -0.06208 -0.06107 1.66400 D61 1.80533 0.00142 0.00000 -0.08653 -0.08516 1.72016 D62 -0.10831 0.00069 0.00000 -0.05954 -0.05827 -0.16658 D63 -2.83518 0.00261 0.00000 -0.09398 -0.09283 -2.92800 D64 -1.40497 0.00009 0.00000 -0.12251 -0.12081 -1.52578 D65 -1.32471 0.00040 0.00000 -0.14696 -0.14491 -1.46962 D66 3.04484 -0.00032 0.00000 -0.11997 -0.11801 2.92683 D67 0.31797 0.00160 0.00000 -0.15441 -0.15257 0.16540 D68 0.35717 -0.00108 0.00000 0.04291 0.04270 0.39986 D69 0.43743 -0.00076 0.00000 0.01847 0.01860 0.45603 D70 -1.47621 -0.00149 0.00000 0.04545 0.04550 -1.43071 D71 2.08011 0.00044 0.00000 0.01102 0.01094 2.09105 D72 0.16982 -0.00063 0.00000 0.08873 0.08913 0.25895 D73 -2.98030 0.00006 0.00000 0.13254 0.13668 -2.84362 D74 1.74699 -0.00042 0.00000 0.07249 0.07495 1.82195 D75 -0.02814 0.00189 0.00000 -0.02818 -0.02912 -0.05726 D76 -1.91675 0.00294 0.00000 -0.01265 -0.01273 -1.92948 D77 2.38645 -0.00198 0.00000 -0.06105 -0.05547 2.33098 D78 0.02574 0.00026 0.00000 0.02411 0.02503 0.05076 D79 -0.42121 -0.00089 0.00000 0.03349 0.03461 -0.38660 D80 -2.27739 -0.00102 0.00000 0.03794 0.03912 -2.23828 D81 1.31599 0.00109 0.00000 0.06770 0.06868 1.38467 D82 0.51593 0.00143 0.00000 0.05137 0.05128 0.56721 D83 0.06898 0.00027 0.00000 0.06076 0.06086 0.12984 D84 -1.78720 0.00015 0.00000 0.06520 0.06537 -1.72183 D85 1.80618 0.00226 0.00000 0.09496 0.09494 1.90111 D86 2.30652 0.00199 0.00000 -0.00178 -0.00193 2.30459 D87 1.85957 0.00084 0.00000 0.00760 0.00765 1.86722 D88 0.00339 0.00071 0.00000 0.01204 0.01216 0.01555 D89 -2.68642 0.00282 0.00000 0.04180 0.04172 -2.64469 D90 -1.26246 -0.00047 0.00000 0.02062 0.02105 -1.24140 D91 -1.70940 -0.00162 0.00000 0.03000 0.03064 -1.67877 D92 2.71760 -0.00175 0.00000 0.03444 0.03514 2.75274 D93 0.02779 0.00036 0.00000 0.06420 0.06471 0.09250 D94 -1.70153 -0.00118 0.00000 0.07093 0.06988 -1.63165 D95 1.41083 0.00057 0.00000 0.11698 0.11695 1.52779 D96 -1.85742 -0.00204 0.00000 0.03135 0.03019 -1.82723 D97 1.25494 -0.00029 0.00000 0.07739 0.07727 1.33221 D98 0.10213 -0.00136 0.00000 0.03984 0.03813 0.14026 D99 -3.06870 0.00039 0.00000 0.08588 0.08521 -2.98348 D100 2.80321 -0.00306 0.00000 0.02909 0.02863 2.83184 D101 -0.36762 -0.00131 0.00000 0.07513 0.07571 -0.29191 D102 -0.16748 0.00081 0.00000 -0.08252 -0.08328 -0.25076 D103 2.99766 -0.00076 0.00000 -0.12042 -0.12072 2.87694 D104 -0.00158 0.00001 0.00000 0.01572 0.01580 0.01423 D105 -2.20788 0.00031 0.00000 0.00479 0.00473 -2.20315 D106 2.05417 0.00099 0.00000 0.00281 0.00301 2.05717 D107 2.17510 -0.00066 0.00000 0.01369 0.01368 2.18878 D108 -0.03120 -0.00036 0.00000 0.00277 0.00260 -0.02860 D109 -2.05234 0.00032 0.00000 0.00079 0.00088 -2.05146 D110 -2.07178 -0.00089 0.00000 0.01081 0.01079 -2.06099 D111 2.00510 -0.00059 0.00000 -0.00011 -0.00029 2.00482 D112 -0.01604 0.00008 0.00000 -0.00210 -0.00201 -0.01804 D113 -0.66652 -0.00117 0.00000 0.00951 0.01037 -0.65615 D114 1.54149 -0.00040 0.00000 0.02902 0.02946 1.57094 D115 -2.69719 -0.00069 0.00000 0.03485 0.03511 -2.66208 Item Value Threshold Converged? Maximum Force 0.025230 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.271751 0.001800 NO RMS Displacement 0.043977 0.001200 NO Predicted change in Energy=-7.222891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218950 -0.824274 0.670024 2 6 0 -2.177818 -0.789301 -0.746991 3 6 0 -1.246204 0.079501 -1.342273 4 6 0 -1.327925 0.010629 1.364141 5 1 0 -2.830676 -1.562501 1.204876 6 1 0 -2.751041 -1.498635 -1.358485 7 1 0 -1.024301 0.013960 -2.420068 8 1 0 -1.164531 -0.117614 2.446577 9 6 0 1.445319 -0.187450 -1.186190 10 6 0 0.408591 -1.133921 -0.683137 11 6 0 0.422576 -1.040903 0.725570 12 6 0 1.458307 -0.017649 1.052144 13 8 0 1.876253 0.576809 -0.122764 14 1 0 0.052490 -1.974242 -1.281301 15 1 0 0.153733 -1.826886 1.435124 16 8 0 2.002148 0.379446 2.073790 17 8 0 1.978423 -0.004537 -2.272369 18 6 0 -1.053115 1.369644 0.822473 19 1 0 -0.107718 1.785723 1.261722 20 1 0 -1.887113 2.039602 1.175430 21 6 0 -0.996375 1.405879 -0.702778 22 1 0 -0.031008 1.869424 -1.034592 23 1 0 -1.817831 2.080300 -1.080923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418043 0.000000 3 C 2.410889 1.406088 0.000000 4 C 1.404558 2.412277 2.708523 0.000000 5 H 1.097841 2.198601 3.419750 2.181367 0.000000 6 H 2.202892 1.098027 2.180667 3.422839 2.565392 7 H 3.417381 2.185181 1.102351 3.796372 4.346083 8 H 2.183416 3.417131 3.794853 1.102185 2.530921 9 C 4.156675 3.698952 2.709229 3.772839 5.088428 10 C 2.971682 2.610048 2.155272 2.918360 3.773741 11 C 2.650976 2.998965 2.883766 2.139567 3.329482 12 C 3.784029 4.129617 3.613454 2.803789 4.561280 13 O 4.400253 4.323356 3.388843 3.577457 5.338019 14 H 3.207731 2.581443 2.430676 3.583800 3.829263 15 H 2.687049 3.357729 3.648023 2.361527 3.004932 16 O 4.608380 5.176378 4.723478 3.424765 5.280375 17 O 5.191106 4.496329 3.357136 4.914913 6.135627 18 C 2.489113 2.896414 2.527425 1.488572 3.450135 19 H 3.408736 3.866650 3.314835 2.156468 4.316056 20 H 2.927001 3.432624 3.254473 2.113063 3.723752 21 C 2.890131 2.493306 1.493535 2.515711 3.976819 22 H 3.866370 3.429334 2.185222 3.300157 4.963011 23 H 3.415152 2.911308 2.097203 3.240661 4.418227 6 7 8 9 10 6 H 0.000000 7 H 2.529136 0.000000 8 H 4.347726 4.870443 0.000000 9 C 4.399810 2.768040 4.473611 0.000000 10 C 3.251520 2.527398 3.647286 1.491199 0.000000 11 C 3.824218 3.619562 2.516592 2.330067 1.411843 12 C 5.071790 4.268559 2.972157 2.244803 2.314987 13 O 5.219801 3.742676 4.041052 1.378648 2.322637 14 H 2.844635 2.531643 4.338811 2.267520 1.091214 15 H 4.043478 4.431590 2.383792 3.350706 2.243253 16 O 6.156338 5.430261 3.227057 3.355428 3.525670 17 O 5.043346 3.006412 5.670926 1.223699 2.503106 18 C 3.983284 3.514653 2.205008 3.563909 3.266692 19 H 4.963833 4.187463 2.478594 3.506795 3.545894 20 H 4.436916 4.216075 2.606055 4.652109 4.335410 21 C 3.456155 2.210725 3.502534 2.955377 2.902567 22 H 4.341349 2.519708 4.165542 2.536387 3.055626 23 H 3.709003 2.587038 4.207242 3.975163 3.930191 11 12 13 14 15 11 C 0.000000 12 C 1.492125 0.000000 13 O 2.334488 1.381472 0.000000 14 H 2.244018 3.354033 3.343079 0.000000 15 H 1.092480 2.263166 3.342429 2.722302 0.000000 16 O 2.515976 1.223604 2.208992 4.538463 2.948292 17 O 3.533037 3.364978 2.229171 2.927657 4.516188 18 C 2.828036 2.878293 3.178562 4.102414 3.471257 19 H 2.925488 2.397605 2.704517 4.542022 3.626205 20 H 3.876409 3.929290 4.241226 5.090043 4.379752 21 C 3.168649 3.336412 3.045614 3.586088 4.042789 22 H 3.431313 3.183327 2.477888 3.852481 4.449307 23 H 4.245556 4.436715 4.101805 4.469627 5.048134 16 17 18 19 20 16 O 0.000000 17 O 4.363152 0.000000 18 C 3.446870 4.544958 0.000000 19 H 2.662443 4.477367 1.122424 0.000000 20 H 4.323138 5.568500 1.126488 1.799485 0.000000 21 C 4.213553 3.647233 1.526737 2.189350 2.173175 22 H 4.001974 3.013575 2.177883 2.299119 2.891070 23 H 5.238067 4.491952 2.170885 2.915346 2.257783 21 22 23 21 C 0.000000 22 H 1.121119 0.000000 23 H 1.128108 1.799820 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 -2.356658 0.443198 0.737321 2 6 0 -2.205015 -0.955573 0.560436 3 6 0 -1.174363 -1.388124 -0.292641 4 6 0 -1.467278 1.283005 0.047023 5 1 0 -3.055692 0.851944 1.478626 6 1 0 -2.776130 -1.677989 1.158438 7 1 0 -0.875582 -2.448820 -0.321518 8 1 0 -1.396132 2.354007 0.297430 9 6 0 1.473317 -1.076421 0.189600 10 6 0 0.339934 -0.750958 1.102394 11 6 0 0.252353 0.657162 1.155598 12 6 0 1.326448 1.162714 0.251621 13 8 0 1.872005 0.090317 -0.427200 14 1 0 -0.025003 -1.459285 1.847942 15 1 0 -0.122147 1.257683 1.987846 16 8 0 1.815995 2.256254 0.003182 17 8 0 2.099009 -2.097203 -0.063290 18 6 0 -1.061197 0.911126 -1.335963 19 1 0 -0.126361 1.456795 -1.632886 20 1 0 -1.872865 1.275820 -2.026738 21 6 0 -0.885663 -0.593781 -1.524030 22 1 0 0.131199 -0.806350 -1.945590 23 1 0 -1.628639 -0.952838 -2.293245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291139 0.8916026 0.6895088 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 472.3123872017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.021785 -0.001091 -0.013335 Ang= -2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.428589236051E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003271676 0.005231655 -0.024563626 2 6 0.003172445 0.006580216 0.024512220 3 6 -0.002843227 -0.005262289 0.005417639 4 6 -0.002926020 -0.005259702 -0.005011801 5 1 0.001322986 -0.001197867 -0.001668651 6 1 0.000915975 -0.001107325 0.002172356 7 1 -0.001199402 0.000184226 0.000043297 8 1 -0.001644803 0.000069708 0.000196752 9 6 -0.010333152 -0.019149362 -0.026827063 10 6 -0.007801371 0.003727024 -0.005654039 11 6 -0.002901072 0.000224825 0.005745547 12 6 -0.008406511 -0.009398013 0.030404376 13 8 0.033151605 0.029658094 -0.004522371 14 1 0.003068413 -0.001552999 0.000722337 15 1 0.003083455 -0.001747687 -0.001115113 16 8 -0.004378091 -0.001266025 -0.000717912 17 8 -0.003913128 0.002702290 0.003585801 18 6 -0.000548733 -0.000219670 -0.003413608 19 1 0.000676949 0.000199094 -0.000619834 20 1 0.000295769 0.000414409 -0.000266365 21 6 -0.004312841 -0.001007121 0.002369070 22 1 0.001324574 -0.003047307 -0.001286507 23 1 0.000924504 0.001223825 0.000497494 ------------------------------------------------------------------- Cartesian Forces: Max 0.033151605 RMS 0.009324753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029881960 RMS 0.003984464 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05957 -0.01117 0.00381 0.00538 0.00824 Eigenvalues --- 0.01008 0.01190 0.01499 0.01539 0.01784 Eigenvalues --- 0.01885 0.02092 0.02299 0.02407 0.02506 Eigenvalues --- 0.02708 0.02865 0.03139 0.03277 0.03562 Eigenvalues --- 0.03631 0.03882 0.04058 0.04224 0.04234 Eigenvalues --- 0.04480 0.05180 0.05423 0.05643 0.06460 Eigenvalues --- 0.06838 0.07317 0.07510 0.08365 0.09177 Eigenvalues --- 0.09730 0.10496 0.11639 0.12970 0.16739 Eigenvalues --- 0.18311 0.28641 0.29763 0.32469 0.34877 Eigenvalues --- 0.37545 0.39549 0.39865 0.40163 0.40338 Eigenvalues --- 0.40678 0.40813 0.41493 0.41786 0.43159 Eigenvalues --- 0.47053 0.54747 0.60141 0.64646 0.70296 Eigenvalues --- 0.78649 1.60964 1.62244 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D37 1 -0.43658 -0.41718 0.17684 0.17338 0.17164 D3 D7 D21 D52 D11 1 -0.16971 0.16727 -0.16589 -0.16524 0.16333 RFO step: Lambda0=9.088042439D-05 Lambda=-1.31706410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.05091638 RMS(Int)= 0.00187919 Iteration 2 RMS(Cart)= 0.00209868 RMS(Int)= 0.00079037 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00079037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67971 -0.02576 0.00000 -0.08791 -0.08751 2.59221 R2 2.65423 -0.00437 0.00000 -0.00459 -0.00413 2.65010 R3 2.07462 -0.00074 0.00000 0.00242 0.00242 2.07704 R4 5.00962 0.00013 0.00000 0.00762 0.00759 5.01721 R5 2.65712 -0.00483 0.00000 -0.00394 -0.00293 2.65419 R6 2.07497 -0.00097 0.00000 0.00265 0.00265 2.07762 R7 4.93228 -0.00150 0.00000 -0.05076 -0.05155 4.88073 R8 2.08314 -0.00029 0.00000 0.00008 0.00008 2.08322 R9 4.07287 -0.00111 0.00000 0.00900 0.00822 4.08109 R10 2.82237 -0.00299 0.00000 -0.00008 -0.00048 2.82189 R11 2.08283 -0.00006 0.00000 0.00007 0.00007 2.08289 R12 4.04320 -0.00114 0.00000 -0.01307 -0.01333 4.02987 R13 2.81299 0.00091 0.00000 0.00494 0.00564 2.81863 R14 2.81796 0.00265 0.00000 -0.00529 -0.00623 2.81173 R15 2.60527 0.02988 0.00000 0.10872 0.10933 2.71460 R16 2.31246 -0.00448 0.00000 -0.00579 -0.00579 2.30667 R17 4.79308 -0.00078 0.00000 -0.06900 -0.06829 4.72479 R18 2.66800 0.00577 0.00000 -0.00388 -0.00511 2.66289 R19 2.06210 -0.00020 0.00000 -0.00060 -0.00060 2.06149 R20 2.81971 0.00398 0.00000 -0.00997 -0.01051 2.80919 R21 2.06449 -0.00023 0.00000 0.00138 0.00138 2.06587 R22 2.61060 0.02959 0.00000 0.09827 0.09864 2.70924 R23 2.31228 -0.00296 0.00000 -0.00553 -0.00553 2.30674 R24 2.12107 0.00040 0.00000 0.00170 0.00170 2.12277 R25 2.12875 -0.00006 0.00000 -0.00006 -0.00006 2.12869 R26 2.88511 -0.00435 0.00000 -0.00168 -0.00130 2.88381 R27 2.11861 0.00222 0.00000 0.01220 0.01352 2.13212 R28 2.13181 -0.00011 0.00000 -0.00078 -0.00078 2.13103 A1 2.04966 0.00255 0.00000 0.01493 0.01444 2.06410 A2 2.11715 -0.00286 0.00000 -0.01980 -0.01961 2.09755 A3 1.56485 0.00330 0.00000 0.01573 0.01492 1.57976 A4 2.10881 0.00031 0.00000 0.00478 0.00506 2.11387 A5 2.08296 -0.00126 0.00000 0.00126 0.00202 2.08498 A6 2.04599 0.00405 0.00000 0.01390 0.01357 2.05956 A7 2.12401 -0.00312 0.00000 -0.01253 -0.01248 2.11153 A8 1.57184 0.00302 0.00000 -0.00282 -0.00385 1.56798 A9 2.10514 -0.00096 0.00000 -0.00219 -0.00199 2.10315 A10 2.03269 -0.00129 0.00000 -0.01278 -0.01236 2.02033 A11 2.10664 0.00113 0.00000 -0.00052 -0.00044 2.10620 A12 2.06950 -0.00104 0.00000 0.00685 0.00722 2.07672 A13 1.68201 -0.00105 0.00000 0.02285 0.02343 1.70544 A14 2.02391 -0.00043 0.00000 -0.00338 -0.00363 2.02028 A15 1.81379 0.00096 0.00000 -0.00378 -0.00465 1.80915 A16 2.10623 0.00039 0.00000 -0.01945 -0.01989 2.08634 A17 2.07142 -0.00151 0.00000 0.00287 0.00318 2.07460 A18 1.68569 -0.00198 0.00000 0.03294 0.03399 1.71968 A19 2.02219 0.00089 0.00000 0.00873 0.00888 2.03108 A20 1.76099 0.00076 0.00000 -0.02613 -0.02729 1.73370 A21 1.88488 0.00206 0.00000 0.01987 0.01884 1.90372 A22 2.34226 0.00031 0.00000 -0.03412 -0.03590 2.30636 A23 1.66080 -0.00168 0.00000 -0.00150 -0.00312 1.65768 A24 2.05515 -0.00236 0.00000 0.01152 0.01221 2.06736 A25 1.25169 0.00132 0.00000 -0.07941 -0.07806 1.17363 A26 1.75728 0.00037 0.00000 0.11861 0.12108 1.87837 A27 2.21040 -0.00015 0.00000 -0.01900 -0.01989 2.19051 A28 1.59633 -0.00243 0.00000 0.02135 0.02114 1.61747 A29 1.33346 0.00162 0.00000 -0.00622 -0.00630 1.32716 A30 1.64414 0.00083 0.00000 -0.02868 -0.02845 1.61569 A31 1.85007 -0.00123 0.00000 -0.00833 -0.00953 1.84054 A32 1.58615 0.00045 0.00000 0.02379 0.02370 1.60985 A33 1.86282 0.00363 0.00000 0.00721 0.00697 1.86979 A34 2.13026 -0.00181 0.00000 -0.01378 -0.01363 2.11663 A35 2.21544 -0.00190 0.00000 0.00904 0.00947 2.22491 A36 1.54540 -0.00389 0.00000 -0.04128 -0.04178 1.50362 A37 2.26556 -0.00042 0.00000 0.00769 0.00665 2.27221 A38 1.39712 0.00263 0.00000 0.07958 0.08073 1.47784 A39 1.89871 -0.00380 0.00000 -0.00561 -0.00762 1.89109 A40 1.73711 0.00026 0.00000 0.02225 0.02248 1.75960 A41 1.52919 0.00240 0.00000 0.02592 0.02698 1.55617 A42 1.84464 0.00539 0.00000 0.02285 0.02296 1.86760 A43 2.21206 -0.00222 0.00000 0.00601 0.00607 2.21813 A44 2.12004 -0.00301 0.00000 -0.05333 -0.05408 2.06596 A45 1.89542 0.00038 0.00000 0.01725 0.01592 1.91134 A46 2.36571 -0.00346 0.00000 -0.00866 -0.00979 2.35592 A47 2.02193 0.00307 0.00000 -0.00992 -0.01111 2.01083 A48 1.89960 -0.01075 0.00000 -0.06213 -0.06018 1.83942 A49 1.93000 0.00039 0.00000 0.00068 0.00075 1.93075 A50 1.86740 0.00141 0.00000 0.01173 0.01190 1.87930 A51 1.97367 -0.00180 0.00000 -0.00712 -0.00748 1.96618 A52 1.85511 -0.00022 0.00000 -0.01141 -0.01147 1.84365 A53 1.92928 0.00173 0.00000 0.00165 0.00142 1.93071 A54 1.90331 -0.00147 0.00000 0.00456 0.00502 1.90833 A55 1.98282 -0.00176 0.00000 -0.00240 -0.00284 1.97998 A56 1.96546 -0.00152 0.00000 -0.03003 -0.03004 1.93542 A57 1.83962 0.00155 0.00000 0.01388 0.01387 1.85349 A58 1.91505 0.00356 0.00000 0.01997 0.01987 1.93492 A59 1.89864 -0.00133 0.00000 0.00281 0.00317 1.90181 A60 1.85523 -0.00058 0.00000 -0.00380 -0.00366 1.85157 A61 1.75543 0.00171 0.00000 0.03238 0.03125 1.78668 D1 0.00052 0.00026 0.00000 0.01658 0.01688 0.01740 D2 3.00686 -0.00003 0.00000 0.00959 0.00948 3.01634 D3 0.88404 0.00057 0.00000 0.03221 0.03193 0.91596 D4 -3.01026 0.00023 0.00000 0.01691 0.01736 -2.99290 D5 -0.00391 -0.00006 0.00000 0.00992 0.00997 0.00605 D6 -2.12674 0.00053 0.00000 0.03254 0.03241 -2.09433 D7 -0.83301 -0.00010 0.00000 0.02183 0.02253 -0.81049 D8 2.17333 -0.00039 0.00000 0.01485 0.01513 2.18846 D9 0.05051 0.00020 0.00000 0.03746 0.03757 0.08808 D10 -2.92122 -0.00068 0.00000 -0.04337 -0.04309 -2.96431 D11 0.66510 -0.00032 0.00000 -0.02587 -0.02626 0.63884 D12 0.09022 -0.00090 0.00000 -0.04565 -0.04552 0.04470 D13 -2.60665 -0.00054 0.00000 -0.02815 -0.02869 -2.63534 D14 -0.09350 -0.00015 0.00000 -0.06876 -0.06881 -0.16230 D15 1.81464 0.00350 0.00000 -0.07245 -0.07315 1.74149 D16 -2.32288 0.00164 0.00000 -0.07155 -0.07047 -2.39335 D17 2.11174 -0.00186 0.00000 -0.08144 -0.08148 2.03026 D18 -2.26331 0.00179 0.00000 -0.08514 -0.08582 -2.34913 D19 -0.11764 -0.00007 0.00000 -0.08423 -0.08314 -0.20079 D20 2.93174 0.00016 0.00000 0.00991 0.00954 2.94127 D21 -0.65365 -0.00082 0.00000 0.01656 0.01671 -0.63694 D22 -0.07615 0.00062 0.00000 0.01768 0.01776 -0.05839 D23 2.62164 -0.00036 0.00000 0.02433 0.02494 2.64658 D24 -2.05333 -0.00283 0.00000 -0.09132 -0.09084 -2.14417 D25 -0.09497 -0.00017 0.00000 -0.07093 -0.07171 -0.16668 D26 2.13476 -0.00170 0.00000 -0.06667 -0.06693 2.06783 D27 2.03116 -0.00056 0.00000 -0.07023 -0.06968 1.96148 D28 -2.29366 0.00210 0.00000 -0.04985 -0.05056 -2.34423 D29 -0.06394 0.00057 0.00000 -0.04558 -0.04577 -0.10971 D30 1.11062 -0.00123 0.00000 -0.06113 -0.06108 1.04954 D31 3.00860 0.00266 0.00000 -0.06439 -0.06428 2.94431 D32 -1.02274 0.00050 0.00000 -0.04773 -0.04749 -1.07022 D33 -0.96255 -0.00066 0.00000 -0.06441 -0.06409 -1.02664 D34 0.93543 0.00323 0.00000 -0.06766 -0.06729 0.86814 D35 -3.09590 0.00107 0.00000 -0.05101 -0.05049 3.13679 D36 0.62248 -0.00145 0.00000 -0.04776 -0.04803 0.57445 D37 2.81326 0.00069 0.00000 -0.04748 -0.04804 2.76522 D38 -1.45457 0.00015 0.00000 -0.05892 -0.05944 -1.51402 D39 -2.94226 -0.00198 0.00000 -0.04086 -0.04057 -2.98283 D40 -0.75147 0.00016 0.00000 -0.04058 -0.04058 -0.79206 D41 1.26388 -0.00038 0.00000 -0.05202 -0.05199 1.21189 D42 -1.12097 -0.00284 0.00000 -0.01742 -0.01705 -1.13803 D43 1.06981 -0.00069 0.00000 -0.01715 -0.01706 1.05275 D44 3.08516 -0.00124 0.00000 -0.02858 -0.02847 3.05669 D45 3.05294 -0.00254 0.00000 -0.10692 -0.10660 2.94634 D46 -1.30533 0.00234 0.00000 -0.07406 -0.07406 -1.37939 D47 0.81561 -0.00029 0.00000 -0.12256 -0.12238 0.69323 D48 -1.17084 -0.00199 0.00000 -0.09469 -0.09473 -1.26557 D49 0.75407 0.00290 0.00000 -0.06183 -0.06219 0.69188 D50 2.87502 0.00027 0.00000 -0.11033 -0.11051 2.76451 D51 -2.82062 0.00048 0.00000 0.00915 0.00934 -2.81129 D52 1.44941 -0.00025 0.00000 0.01576 0.01589 1.46530 D53 -0.64646 0.00172 0.00000 0.00652 0.00621 -0.64025 D54 0.74472 0.00092 0.00000 0.03282 0.03281 0.77753 D55 -1.26843 0.00019 0.00000 0.03943 0.03936 -1.22907 D56 2.91889 0.00215 0.00000 0.03019 0.02968 2.94857 D57 -1.05104 0.00252 0.00000 0.00629 0.00584 -1.04519 D58 -3.06418 0.00179 0.00000 0.01290 0.01239 -3.05179 D59 1.12313 0.00375 0.00000 0.00365 0.00271 1.12584 D60 1.66400 0.00040 0.00000 0.00884 0.00859 1.67259 D61 1.72016 0.00028 0.00000 -0.03368 -0.03390 1.68626 D62 -0.16658 0.00066 0.00000 -0.01637 -0.01532 -0.18189 D63 -2.92800 0.00113 0.00000 -0.02519 -0.02505 -2.95305 D64 -1.52578 0.00067 0.00000 -0.06395 -0.06325 -1.58903 D65 -1.46962 0.00055 0.00000 -0.10647 -0.10575 -1.57537 D66 2.92683 0.00093 0.00000 -0.08915 -0.08716 2.83967 D67 0.16540 0.00141 0.00000 -0.09797 -0.09689 0.06851 D68 0.39986 -0.00044 0.00000 0.09297 0.09249 0.49236 D69 0.45603 -0.00056 0.00000 0.05044 0.05000 0.50602 D70 -1.43071 -0.00019 0.00000 0.06776 0.06858 -1.36213 D71 2.09105 0.00029 0.00000 0.05894 0.05885 2.14990 D72 0.25895 -0.00339 0.00000 -0.01514 -0.01486 0.24409 D73 -2.84362 -0.00367 0.00000 0.04533 0.04727 -2.79635 D74 1.82195 -0.00549 0.00000 -0.04941 -0.05255 1.76940 D75 -0.05726 0.00035 0.00000 -0.07546 -0.07641 -0.13368 D76 -1.92948 -0.00234 0.00000 -0.09751 -0.09987 -2.02935 D77 2.33098 0.00018 0.00000 -0.07303 -0.06910 2.26188 D78 0.05076 -0.00039 0.00000 0.03614 0.03526 0.08602 D79 -0.38660 0.00143 0.00000 0.07044 0.07077 -0.31583 D80 -2.23828 0.00027 0.00000 0.03763 0.03832 -2.19996 D81 1.38467 0.00038 0.00000 0.10361 0.10387 1.48854 D82 0.56721 -0.00226 0.00000 0.05833 0.05681 0.62402 D83 0.12984 -0.00043 0.00000 0.09263 0.09233 0.22217 D84 -1.72183 -0.00159 0.00000 0.05982 0.05987 -1.66196 D85 1.90111 -0.00148 0.00000 0.12580 0.12543 2.02654 D86 2.30459 -0.00054 0.00000 0.02634 0.02458 2.32917 D87 1.86722 0.00128 0.00000 0.06064 0.06009 1.92732 D88 0.01555 0.00013 0.00000 0.02783 0.02764 0.04319 D89 -2.64469 0.00023 0.00000 0.09381 0.09319 -2.55150 D90 -1.24140 -0.00093 0.00000 0.02918 0.02846 -1.21294 D91 -1.67877 0.00090 0.00000 0.06348 0.06397 -1.61479 D92 2.75274 -0.00026 0.00000 0.03068 0.03152 2.78426 D93 0.09250 -0.00015 0.00000 0.09665 0.09707 0.18958 D94 -1.63165 -0.00016 0.00000 0.00229 0.00307 -1.62859 D95 1.52779 -0.00026 0.00000 0.10291 0.10287 1.63065 D96 -1.82723 0.00157 0.00000 -0.03953 -0.03870 -1.86593 D97 1.33221 0.00148 0.00000 0.06110 0.06110 1.39331 D98 0.14026 -0.00082 0.00000 -0.03040 -0.03081 0.10945 D99 -2.98348 -0.00092 0.00000 0.07022 0.06899 -2.91450 D100 2.83184 -0.00084 0.00000 -0.07349 -0.07175 2.76009 D101 -0.29191 -0.00093 0.00000 0.02714 0.02805 -0.26386 D102 -0.25076 0.00369 0.00000 0.03358 0.03288 -0.21788 D103 2.87694 0.00369 0.00000 -0.04478 -0.04512 2.83182 D104 0.01423 -0.00012 0.00000 0.03089 0.03096 0.04518 D105 -2.20315 0.00039 0.00000 0.05668 0.05730 -2.14585 D106 2.05717 -0.00013 0.00000 0.04863 0.04870 2.10587 D107 2.18878 0.00039 0.00000 0.02773 0.02746 2.21624 D108 -0.02860 0.00089 0.00000 0.05352 0.05380 0.02521 D109 -2.05146 0.00037 0.00000 0.04547 0.04520 -2.00626 D110 -2.06099 0.00024 0.00000 0.01754 0.01734 -2.04365 D111 2.00482 0.00075 0.00000 0.04333 0.04368 2.04850 D112 -0.01804 0.00023 0.00000 0.03528 0.03508 0.01704 D113 -0.65615 0.00037 0.00000 0.04221 0.04183 -0.61432 D114 1.57094 -0.00030 0.00000 0.03181 0.03055 1.60149 D115 -2.66208 -0.00035 0.00000 0.04331 0.04262 -2.61946 Item Value Threshold Converged? Maximum Force 0.029882 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.340357 0.001800 NO RMS Displacement 0.051065 0.001200 NO Predicted change in Energy=-9.248611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216997 -0.843731 0.621593 2 6 0 -2.165962 -0.774811 -0.747461 3 6 0 -1.240207 0.106728 -1.329342 4 6 0 -1.358927 -0.016546 1.360599 5 1 0 -2.823884 -1.616771 1.113693 6 1 0 -2.731045 -1.482185 -1.371196 7 1 0 -1.026638 0.065195 -2.410050 8 1 0 -1.258709 -0.170232 2.447441 9 6 0 1.413764 -0.230643 -1.235237 10 6 0 0.388736 -1.145187 -0.663593 11 6 0 0.431302 -0.992966 0.736654 12 6 0 1.439603 0.059487 1.029115 13 8 0 1.895294 0.640722 -0.199672 14 1 0 0.016955 -2.002084 -1.227119 15 1 0 0.253337 -1.765406 1.489495 16 8 0 2.015657 0.447495 2.032940 17 8 0 1.950907 -0.184646 -2.330371 18 6 0 -1.073072 1.357892 0.856673 19 1 0 -0.140810 1.767335 1.331121 20 1 0 -1.909216 2.029381 1.201448 21 6 0 -0.972246 1.416919 -0.664895 22 1 0 0.025864 1.833976 -0.985575 23 1 0 -1.750471 2.133082 -1.056262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371737 0.000000 3 C 2.379840 1.404535 0.000000 4 C 1.402373 2.381215 2.695380 0.000000 5 H 1.099120 2.146079 3.383327 2.183525 0.000000 6 H 2.154780 1.099428 2.179219 3.390207 2.490262 7 H 3.381414 2.183546 1.102392 3.786145 4.298357 8 H 2.169248 3.375799 3.786969 1.102220 2.514186 9 C 4.123848 3.653558 2.676983 3.804211 5.039493 10 C 2.921031 2.582768 2.159622 2.902673 3.701630 11 C 2.654994 2.999328 2.876040 2.132516 3.335795 12 C 3.788483 4.105165 3.570145 2.819120 4.581956 13 O 4.448484 4.335621 3.375303 3.668297 5.393686 14 H 3.122508 2.549784 2.457233 3.540013 3.701113 15 H 2.775840 3.440677 3.698838 2.382125 3.103645 16 O 4.644838 5.168229 4.692729 3.472059 5.341101 17 O 5.149748 4.450001 3.357107 4.960496 6.058976 18 C 2.492182 2.883761 2.524283 1.491555 3.461217 19 H 3.410520 3.858011 3.323304 2.160303 4.324157 20 H 2.947157 3.424567 3.247932 2.124609 3.760152 21 C 2.883573 2.497089 1.493282 2.511368 3.974319 22 H 3.844936 3.415636 2.168985 3.293419 4.943243 23 H 3.448806 2.953614 2.107380 3.258132 4.463443 6 7 8 9 10 6 H 0.000000 7 H 2.525590 0.000000 8 H 4.297788 4.868727 0.000000 9 C 4.331776 2.724568 4.550591 0.000000 10 C 3.216722 2.553119 3.652827 1.487902 0.000000 11 C 3.831814 3.625884 2.541618 2.331249 1.409140 12 C 5.052974 4.232049 3.057009 2.283010 2.328266 13 O 5.223237 3.708731 4.196735 1.436504 2.382102 14 H 2.800457 2.600395 4.299464 2.255913 1.090896 15 H 4.143706 4.493984 2.397608 3.335604 2.244726 16 O 6.151665 5.398321 3.357807 3.391626 3.529135 17 O 4.952201 2.989070 5.755808 1.220638 2.478137 18 C 3.972192 3.513503 2.213632 3.617166 3.273148 19 H 4.956935 4.204561 2.500006 3.604831 3.569605 20 H 4.430010 4.204746 2.610355 4.699717 4.340143 21 C 3.463674 2.208095 3.505388 2.955130 2.901148 22 H 4.329685 2.503094 4.177627 2.500250 3.018403 23 H 3.759104 2.575429 4.221732 3.953684 3.934138 11 12 13 14 15 11 C 0.000000 12 C 1.486561 0.000000 13 O 2.385144 1.433669 0.000000 14 H 2.246420 3.371141 3.401209 0.000000 15 H 1.093209 2.224727 3.367307 2.737130 0.000000 16 O 2.503091 1.220677 2.244188 4.541280 2.880630 17 O 3.516991 3.406932 2.285652 2.874094 4.468996 18 C 2.793578 2.833572 3.231315 4.101193 3.451784 19 H 2.880965 2.346414 2.785372 4.558288 3.558186 20 H 3.850797 3.889058 4.285534 5.085349 4.377215 21 C 3.121190 3.244890 3.006942 3.603359 4.033688 22 H 3.334974 3.034212 2.352927 3.843667 4.374159 23 H 4.212702 4.338799 4.031438 4.500287 5.068958 16 17 18 19 20 16 O 0.000000 17 O 4.409340 0.000000 18 C 3.428217 4.656299 0.000000 19 H 2.623905 4.646722 1.123324 0.000000 20 H 4.312583 5.681215 1.126456 1.792413 0.000000 21 C 4.140732 3.726076 1.526047 2.190469 2.176294 22 H 3.872084 3.096627 2.197315 2.323639 2.926736 23 H 5.154425 4.549222 2.172352 2.902478 2.265658 21 22 23 21 C 0.000000 22 H 1.128271 0.000000 23 H 1.127694 1.802728 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 -2.361418 0.283396 0.774206 2 6 0 -2.158035 -1.042342 0.486599 3 6 0 -1.121091 -1.373030 -0.401157 4 6 0 -1.538238 1.232101 0.150520 5 1 0 -3.065456 0.575312 1.566154 6 1 0 -2.695503 -1.829314 1.034819 7 1 0 -0.794656 -2.419258 -0.519965 8 1 0 -1.566294 2.281190 0.487439 9 6 0 1.480556 -1.082815 0.158712 10 6 0 0.344156 -0.777368 1.069288 11 6 0 0.244153 0.625779 1.152058 12 6 0 1.278947 1.189605 0.245878 13 8 0 1.900789 0.127970 -0.490091 14 1 0 -0.017459 -1.512247 1.789873 15 1 0 -0.062572 1.214781 2.020448 16 8 0 1.766022 2.295732 0.074731 17 8 0 2.135078 -2.097058 -0.022583 18 6 0 -1.113622 1.000489 -1.260434 19 1 0 -0.214410 1.625504 -1.510690 20 1 0 -1.938349 1.372828 -1.931323 21 6 0 -0.844928 -0.471694 -1.559267 22 1 0 0.206291 -0.618702 -1.941787 23 1 0 -1.529581 -0.807967 -2.389848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213907 0.8930954 0.6871662 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 471.7371276030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.023085 0.000728 -0.011894 Ang= -2.98 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) = -0.426220484960E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004710614 -0.001390942 0.018715066 2 6 -0.000743869 0.003050105 -0.021385231 3 6 0.002767374 -0.002834902 0.000907237 4 6 0.005261997 -0.000823415 0.000886027 5 1 0.000733633 -0.000620304 0.002072680 6 1 0.000607957 -0.000773379 -0.000909200 7 1 -0.000764510 -0.000304689 0.000040679 8 1 0.000560479 0.000815352 0.000040692 9 6 0.008910250 0.002223136 0.012314029 10 6 -0.004352989 0.014764162 -0.006801521 11 6 -0.005511917 0.004586740 0.010891766 12 6 0.014253823 0.004873692 -0.013007384 13 8 -0.009904487 -0.028241393 -0.004084876 14 1 0.002991853 -0.002285839 0.001115417 15 1 -0.000240749 -0.002827709 -0.001678775 16 8 -0.004803096 0.002807350 -0.001010481 17 8 -0.001550059 0.009478615 0.003815920 18 6 -0.000369708 -0.000234969 -0.002527597 19 1 0.000251117 0.000063939 -0.000827359 20 1 -0.000336277 -0.000557039 -0.000704129 21 6 -0.001303028 0.000051307 -0.000673929 22 1 -0.002477428 -0.002263361 0.002140460 23 1 0.000730247 0.000443543 0.000670510 ------------------------------------------------------------------- Cartesian Forces: Max 0.028241393 RMS 0.006687750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022100827 RMS 0.002828983 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05937 -0.00675 0.00449 0.00619 0.00813 Eigenvalues --- 0.01028 0.01143 0.01491 0.01513 0.01812 Eigenvalues --- 0.01907 0.02093 0.02345 0.02425 0.02507 Eigenvalues --- 0.02696 0.02870 0.03129 0.03277 0.03556 Eigenvalues --- 0.03639 0.03894 0.04058 0.04228 0.04245 Eigenvalues --- 0.04479 0.05177 0.05453 0.05646 0.06462 Eigenvalues --- 0.06837 0.07329 0.07601 0.08667 0.09275 Eigenvalues --- 0.09771 0.10819 0.11764 0.12961 0.16720 Eigenvalues --- 0.18898 0.29089 0.29846 0.33520 0.36279 Eigenvalues --- 0.37547 0.39564 0.39865 0.40177 0.40338 Eigenvalues --- 0.40695 0.41188 0.41518 0.41784 0.43159 Eigenvalues --- 0.48475 0.54698 0.60173 0.64675 0.70281 Eigenvalues --- 0.78584 1.61011 1.62252 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D7 D36 1 -0.43745 -0.41492 0.17124 0.17114 0.16895 D3 D21 D37 D52 D11 1 -0.16742 -0.16718 0.16706 -0.16529 0.16309 RFO step: Lambda0=2.147991902D-04 Lambda=-9.74031798D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.05449589 RMS(Int)= 0.00339938 Iteration 2 RMS(Cart)= 0.00334681 RMS(Int)= 0.00115721 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00115716 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59221 0.01936 0.00000 0.07018 0.07244 2.66465 R2 2.65010 0.00029 0.00000 -0.00208 -0.00150 2.64860 R3 2.07704 0.00096 0.00000 -0.00012 -0.00012 2.07691 R4 5.01721 0.00052 0.00000 -0.01260 -0.01323 5.00398 R5 2.65419 -0.00172 0.00000 -0.01429 -0.01191 2.64228 R6 2.07762 0.00070 0.00000 0.00065 0.00065 2.07826 R7 4.88073 0.00054 0.00000 -0.02673 -0.02684 4.85388 R8 2.08322 -0.00018 0.00000 -0.00075 -0.00075 2.08247 R9 4.08109 -0.00109 0.00000 0.09707 0.09520 4.17629 R10 2.82189 -0.00076 0.00000 -0.00200 -0.00072 2.82117 R11 2.08289 -0.00002 0.00000 0.00019 0.00019 2.08308 R12 4.02987 -0.00166 0.00000 -0.05137 -0.05226 3.97761 R13 2.81863 -0.00107 0.00000 -0.00329 -0.00399 2.81464 R14 2.81173 -0.00256 0.00000 -0.00988 -0.01152 2.80021 R15 2.71460 -0.02210 0.00000 -0.06902 -0.06801 2.64658 R16 2.30667 -0.00375 0.00000 -0.00053 -0.00053 2.30614 R17 4.72479 -0.00003 0.00000 -0.03913 -0.03791 4.68688 R18 2.66289 0.00520 0.00000 0.01977 0.01633 2.67922 R19 2.06149 0.00020 0.00000 -0.00010 -0.00010 2.06140 R20 2.80919 -0.00027 0.00000 0.02117 0.02061 2.82980 R21 2.06587 0.00088 0.00000 0.00235 0.00235 2.06821 R22 2.70924 -0.01462 0.00000 -0.06733 -0.06647 2.64277 R23 2.30674 -0.00221 0.00000 -0.00054 -0.00054 2.30621 R24 2.12277 -0.00012 0.00000 0.00034 0.00034 2.12311 R25 2.12869 -0.00030 0.00000 -0.00092 -0.00092 2.12777 R26 2.88381 -0.00225 0.00000 -0.00096 -0.00104 2.88277 R27 2.13212 -0.00342 0.00000 -0.00739 -0.00520 2.12692 R28 2.13103 -0.00045 0.00000 -0.00437 -0.00437 2.12666 A1 2.06410 -0.00262 0.00000 -0.00755 -0.00810 2.05599 A2 2.09755 0.00234 0.00000 0.00227 0.00201 2.09956 A3 1.57976 -0.00145 0.00000 0.00349 0.00215 1.58191 A4 2.11387 0.00018 0.00000 -0.00159 -0.00242 2.11145 A5 2.08498 -0.00006 0.00000 -0.03991 -0.03892 2.04607 A6 2.05956 -0.00205 0.00000 0.00284 0.00178 2.06134 A7 2.11153 0.00161 0.00000 -0.00805 -0.00886 2.10267 A8 1.56798 -0.00138 0.00000 -0.02048 -0.02177 1.54622 A9 2.10315 0.00034 0.00000 0.00228 0.00385 2.10699 A10 2.02033 0.00033 0.00000 -0.03715 -0.03673 1.98361 A11 2.10620 -0.00069 0.00000 -0.00205 -0.00146 2.10474 A12 2.07672 -0.00023 0.00000 0.01867 0.01712 2.09384 A13 1.70544 0.00012 0.00000 0.03269 0.03317 1.73861 A14 2.02028 0.00074 0.00000 0.00348 0.00340 2.02368 A15 1.80915 -0.00091 0.00000 -0.03514 -0.03632 1.77282 A16 2.08634 -0.00049 0.00000 -0.00780 -0.00843 2.07790 A17 2.07460 -0.00034 0.00000 0.00517 0.00603 2.08063 A18 1.71968 -0.00007 0.00000 0.00926 0.01028 1.72995 A19 2.03108 0.00063 0.00000 -0.00154 -0.00151 2.02956 A20 1.73370 -0.00038 0.00000 -0.01557 -0.01719 1.71651 A21 1.90372 -0.00070 0.00000 -0.01728 -0.01997 1.88375 A22 2.30636 0.00649 0.00000 0.09158 0.09292 2.39929 A23 1.65768 -0.00157 0.00000 -0.05337 -0.05635 1.60133 A24 2.06736 -0.00570 0.00000 -0.07182 -0.07070 1.99666 A25 1.17363 0.00211 0.00000 -0.00043 0.00096 1.17459 A26 1.87837 -0.00299 0.00000 0.00077 0.00268 1.88105 A27 2.19051 0.00118 0.00000 0.00673 0.00482 2.19533 A28 1.61747 0.00132 0.00000 0.01876 0.01867 1.63613 A29 1.32716 -0.00055 0.00000 -0.03370 -0.03234 1.29482 A30 1.61569 0.00168 0.00000 0.00539 0.00574 1.62143 A31 1.84054 0.00056 0.00000 -0.02117 -0.02194 1.81860 A32 1.60985 -0.00058 0.00000 0.01276 0.01300 1.62285 A33 1.86979 -0.00220 0.00000 0.00764 0.00762 1.87741 A34 2.11663 0.00093 0.00000 0.00951 0.00978 2.12641 A35 2.22491 0.00072 0.00000 -0.01546 -0.01572 2.20919 A36 1.50362 0.00153 0.00000 -0.01452 -0.01472 1.48891 A37 2.27221 0.00194 0.00000 0.06009 0.05980 2.33201 A38 1.47784 -0.00122 0.00000 0.01764 0.01791 1.49576 A39 1.89109 0.00049 0.00000 0.01215 0.01120 1.90228 A40 1.75960 0.00221 0.00000 0.07267 0.07322 1.83282 A41 1.55617 -0.00053 0.00000 -0.01195 -0.01149 1.54467 A42 1.86760 -0.00423 0.00000 -0.01221 -0.01274 1.85486 A43 2.21813 0.00136 0.00000 -0.01248 -0.01301 2.20512 A44 2.06596 0.00206 0.00000 -0.01053 -0.01200 2.05397 A45 1.91134 -0.00253 0.00000 -0.02093 -0.02372 1.88761 A46 2.35592 0.00139 0.00000 -0.00725 -0.00601 2.34991 A47 2.01083 0.00120 0.00000 0.02910 0.03077 2.04160 A48 1.83942 0.00990 0.00000 0.07258 0.07163 1.91105 A49 1.93075 -0.00026 0.00000 -0.00018 -0.00026 1.93049 A50 1.87930 -0.00052 0.00000 0.00441 0.00468 1.88399 A51 1.96618 0.00194 0.00000 0.00035 -0.00017 1.96601 A52 1.84365 0.00067 0.00000 0.00296 0.00292 1.84657 A53 1.93071 -0.00172 0.00000 -0.01541 -0.01526 1.91544 A54 1.90833 -0.00017 0.00000 0.00883 0.00896 1.91728 A55 1.97998 0.00220 0.00000 0.01900 0.01836 1.99834 A56 1.93542 0.00081 0.00000 -0.02924 -0.02953 1.90589 A57 1.85349 -0.00019 0.00000 0.02054 0.02057 1.87407 A58 1.93492 -0.00366 0.00000 -0.03158 -0.03183 1.90310 A59 1.90181 0.00006 0.00000 0.01116 0.01031 1.91211 A60 1.85157 0.00085 0.00000 0.01331 0.01417 1.86574 A61 1.78668 0.00086 0.00000 0.08544 0.08381 1.87049 D1 0.01740 -0.00006 0.00000 -0.01328 -0.01328 0.00412 D2 3.01634 -0.00084 0.00000 -0.03624 -0.03649 2.97986 D3 0.91596 -0.00084 0.00000 0.02600 0.02503 0.94099 D4 -2.99290 0.00082 0.00000 0.04530 0.04584 -2.94706 D5 0.00605 0.00004 0.00000 0.02234 0.02263 0.02868 D6 -2.09433 0.00004 0.00000 0.08458 0.08415 -2.01018 D7 -0.81049 0.00069 0.00000 -0.00034 0.00049 -0.81000 D8 2.18846 -0.00009 0.00000 -0.02331 -0.02272 2.16574 D9 0.08808 -0.00009 0.00000 0.03893 0.03880 0.12688 D10 -2.96431 -0.00010 0.00000 -0.01758 -0.01698 -2.98129 D11 0.63884 0.00018 0.00000 -0.00726 -0.00739 0.63145 D12 0.04470 -0.00083 0.00000 -0.07643 -0.07618 -0.03148 D13 -2.63534 -0.00054 0.00000 -0.06612 -0.06659 -2.70193 D14 -0.16230 0.00048 0.00000 -0.07023 -0.06972 -0.23203 D15 1.74149 -0.00338 0.00000 -0.08580 -0.08731 1.65418 D16 -2.39335 -0.00083 0.00000 -0.05724 -0.05607 -2.44942 D17 2.03026 0.00230 0.00000 -0.08160 -0.08121 1.94905 D18 -2.34913 -0.00156 0.00000 -0.09718 -0.09880 -2.44793 D19 -0.20079 0.00099 0.00000 -0.06861 -0.06755 -0.26834 D20 2.94127 0.00008 0.00000 0.01521 0.01499 2.95626 D21 -0.63694 -0.00017 0.00000 0.06813 0.06892 -0.56802 D22 -0.05839 0.00075 0.00000 0.03894 0.03934 -0.01905 D23 2.64658 0.00049 0.00000 0.09186 0.09327 2.73985 D24 -2.14417 0.00182 0.00000 -0.09978 -0.09920 -2.24337 D25 -0.16668 0.00047 0.00000 -0.07265 -0.07242 -0.23910 D26 2.06783 0.00092 0.00000 -0.08940 -0.08996 1.97787 D27 1.96148 0.00065 0.00000 -0.06615 -0.06653 1.89494 D28 -2.34423 -0.00070 0.00000 -0.03902 -0.03975 -2.38398 D29 -0.10971 -0.00025 0.00000 -0.05577 -0.05729 -0.16701 D30 1.04954 0.00096 0.00000 -0.07517 -0.07467 0.97486 D31 2.94431 -0.00076 0.00000 -0.06849 -0.06810 2.87621 D32 -1.07022 -0.00005 0.00000 -0.08608 -0.08608 -1.15630 D33 -1.02664 0.00039 0.00000 -0.08026 -0.07875 -1.10539 D34 0.86814 -0.00133 0.00000 -0.07358 -0.07219 0.79596 D35 3.13679 -0.00063 0.00000 -0.09117 -0.09016 3.04663 D36 0.57445 0.00184 0.00000 -0.09032 -0.09125 0.48320 D37 2.76522 -0.00069 0.00000 -0.14138 -0.14284 2.62238 D38 -1.51402 0.00061 0.00000 -0.12880 -0.12984 -1.64385 D39 -2.98283 0.00126 0.00000 -0.04155 -0.04113 -3.02396 D40 -0.79206 -0.00127 0.00000 -0.09261 -0.09272 -0.88478 D41 1.21189 0.00003 0.00000 -0.08003 -0.07972 1.13217 D42 -1.13803 0.00117 0.00000 -0.02176 -0.02166 -1.15969 D43 1.05275 -0.00136 0.00000 -0.07282 -0.07325 0.97949 D44 3.05669 -0.00006 0.00000 -0.06024 -0.06025 2.99644 D45 2.94634 0.00252 0.00000 -0.07154 -0.07207 2.87427 D46 -1.37939 -0.00104 0.00000 -0.04924 -0.04810 -1.42749 D47 0.69323 0.00115 0.00000 -0.05610 -0.05592 0.63732 D48 -1.26557 0.00306 0.00000 -0.07472 -0.07545 -1.34102 D49 0.69188 -0.00050 0.00000 -0.05242 -0.05149 0.64039 D50 2.76451 0.00169 0.00000 -0.05928 -0.05930 2.70520 D51 -2.81129 -0.00043 0.00000 -0.00684 -0.00632 -2.81761 D52 1.46530 -0.00080 0.00000 -0.01275 -0.01232 1.45299 D53 -0.64025 -0.00144 0.00000 -0.02695 -0.02661 -0.66685 D54 0.77753 0.00013 0.00000 0.00486 0.00489 0.78242 D55 -1.22907 -0.00024 0.00000 -0.00105 -0.00111 -1.23017 D56 2.94857 -0.00088 0.00000 -0.01525 -0.01540 2.93317 D57 -1.04519 0.00023 0.00000 0.00326 0.00296 -1.04223 D58 -3.05179 -0.00014 0.00000 -0.00266 -0.00304 -3.05483 D59 1.12584 -0.00078 0.00000 -0.01686 -0.01733 1.10852 D60 1.67259 0.00157 0.00000 0.10556 0.10356 1.77615 D61 1.68626 0.00187 0.00000 0.05108 0.04913 1.73539 D62 -0.18189 0.00102 0.00000 0.07054 0.06930 -0.11259 D63 -2.95305 0.00230 0.00000 0.07021 0.06897 -2.88409 D64 -1.58903 0.00202 0.00000 0.12448 0.12415 -1.46489 D65 -1.57537 0.00232 0.00000 0.07000 0.06972 -1.50565 D66 2.83967 0.00147 0.00000 0.08947 0.08989 2.92956 D67 0.06851 0.00275 0.00000 0.08913 0.08955 0.15807 D68 0.49236 -0.00017 0.00000 0.12322 0.12007 0.61243 D69 0.50602 0.00012 0.00000 0.06874 0.06564 0.57167 D70 -1.36213 -0.00072 0.00000 0.08821 0.08581 -1.27632 D71 2.14990 0.00056 0.00000 0.08787 0.08548 2.23538 D72 0.24409 0.00002 0.00000 -0.10284 -0.10508 0.13901 D73 -2.79635 -0.00127 0.00000 -0.13112 -0.13247 -2.92883 D74 1.76940 -0.00070 0.00000 -0.15654 -0.16035 1.60905 D75 -0.13368 -0.00044 0.00000 -0.12452 -0.12475 -0.25843 D76 -2.02935 -0.00023 0.00000 -0.12784 -0.12677 -2.15612 D77 2.26188 0.00473 0.00000 -0.04880 -0.04841 2.21347 D78 0.08602 0.00039 0.00000 0.03986 0.04082 0.12684 D79 -0.31583 -0.00063 0.00000 0.06573 0.06755 -0.24828 D80 -2.19996 -0.00145 0.00000 -0.01667 -0.01528 -2.21524 D81 1.48854 -0.00023 0.00000 0.05340 0.05471 1.54325 D82 0.62402 0.00024 0.00000 0.05665 0.05601 0.68002 D83 0.22217 -0.00078 0.00000 0.08251 0.08274 0.30491 D84 -1.66196 -0.00160 0.00000 0.00011 -0.00009 -1.66205 D85 2.02654 -0.00038 0.00000 0.07018 0.06989 2.09643 D86 2.32917 0.00156 0.00000 0.05762 0.05693 2.38609 D87 1.92732 0.00054 0.00000 0.08349 0.08366 2.01098 D88 0.04319 -0.00028 0.00000 0.00108 0.00083 0.04402 D89 -2.55150 0.00094 0.00000 0.07116 0.07081 -2.48068 D90 -1.21294 0.00017 0.00000 0.06545 0.06477 -1.14818 D91 -1.61479 -0.00085 0.00000 0.09132 0.09150 -1.52330 D92 2.78426 -0.00167 0.00000 0.00891 0.00867 2.79293 D93 0.18958 -0.00045 0.00000 0.07899 0.07865 0.26823 D94 -1.62859 -0.00031 0.00000 -0.06838 -0.06444 -1.69303 D95 1.63065 -0.00104 0.00000 -0.08074 -0.07860 1.55205 D96 -1.86593 -0.00117 0.00000 -0.11170 -0.10967 -1.97560 D97 1.39331 -0.00190 0.00000 -0.12407 -0.12383 1.26948 D98 0.10945 -0.00116 0.00000 -0.07237 -0.07052 0.03893 D99 -2.91450 -0.00188 0.00000 -0.08474 -0.08467 -2.99917 D100 2.76009 -0.00228 0.00000 -0.13590 -0.13369 2.62640 D101 -0.26386 -0.00300 0.00000 -0.14827 -0.14785 -0.41170 D102 -0.21788 0.00009 0.00000 0.10428 0.10615 -0.11173 D103 2.83182 0.00073 0.00000 0.11200 0.11547 2.94729 D104 0.04518 -0.00003 0.00000 0.06905 0.06901 0.11419 D105 -2.14585 0.00011 0.00000 0.11885 0.11935 -2.02650 D106 2.10587 0.00114 0.00000 0.11413 0.11446 2.22033 D107 2.21624 -0.00024 0.00000 0.05731 0.05706 2.27331 D108 0.02521 -0.00009 0.00000 0.10711 0.10741 0.13261 D109 -2.00626 0.00094 0.00000 0.10239 0.10251 -1.90375 D110 -2.04365 -0.00051 0.00000 0.05726 0.05704 -1.98661 D111 2.04850 -0.00036 0.00000 0.10706 0.10738 2.15588 D112 0.01704 0.00066 0.00000 0.10234 0.10249 0.11952 D113 -0.61432 0.00036 0.00000 0.06692 0.06763 -0.54668 D114 1.60149 0.00107 0.00000 0.04543 0.04706 1.64855 D115 -2.61946 -0.00030 0.00000 0.04980 0.05050 -2.56896 Item Value Threshold Converged? Maximum Force 0.022101 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.266785 0.001800 NO RMS Displacement 0.054987 0.001200 NO Predicted change in Energy=-8.333266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225597 -0.866056 0.615738 2 6 0 -2.165537 -0.765714 -0.789475 3 6 0 -1.268973 0.151218 -1.346671 4 6 0 -1.384007 -0.034367 1.367028 5 1 0 -2.774838 -1.691681 1.089658 6 1 0 -2.689175 -1.495845 -1.423672 7 1 0 -1.059743 0.144400 -2.428601 8 1 0 -1.300054 -0.198841 2.453770 9 6 0 1.412924 -0.310268 -1.270553 10 6 0 0.369087 -1.156250 -0.645682 11 6 0 0.417971 -0.932637 0.753500 12 6 0 1.467423 0.112330 0.975090 13 8 0 1.960916 0.505719 -0.272905 14 1 0 -0.038679 -2.033404 -1.149934 15 1 0 0.276070 -1.684685 1.535877 16 8 0 2.008809 0.588671 1.959650 17 8 0 1.952104 -0.205284 -2.360295 18 6 0 -1.110921 1.348627 0.886198 19 1 0 -0.190422 1.763949 1.378588 20 1 0 -1.961102 2.006542 1.221076 21 6 0 -0.963198 1.424773 -0.630218 22 1 0 0.085245 1.748133 -0.881209 23 1 0 -1.655068 2.213674 -1.036957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410071 0.000000 3 C 2.408532 1.398234 0.000000 4 C 1.401577 2.407522 2.722469 0.000000 5 H 1.099055 2.181698 3.405820 2.181292 0.000000 6 H 2.184200 1.099770 2.176171 3.409896 2.522404 7 H 3.412951 2.176654 1.101996 3.813647 4.323297 8 H 2.163370 3.404269 3.816656 1.102320 2.502870 9 C 4.135919 3.639265 2.722376 3.854319 5.001625 10 C 2.899617 2.568563 2.209999 2.895334 3.630751 11 C 2.647993 3.013827 2.903659 2.104859 3.298966 12 C 3.837288 4.133166 3.588865 2.881977 4.611330 13 O 4.494257 4.348679 3.422109 3.764251 5.395602 14 H 3.043503 2.502098 2.514936 3.484416 3.552339 15 H 2.788395 3.494741 3.750570 2.346894 3.083374 16 O 4.674669 5.178534 4.676214 3.500083 5.370305 17 O 5.171709 4.442581 3.395565 5.005176 6.037842 18 C 2.494088 2.896642 2.538597 1.489445 3.471814 19 H 3.411863 3.873084 3.345327 2.158407 4.324820 20 H 2.947577 3.430673 3.242622 2.125947 3.788970 21 C 2.897232 2.503840 1.492899 2.509016 3.994033 22 H 3.796686 3.375479 2.144923 3.223442 4.888426 23 H 3.541418 3.032916 2.121018 3.302470 4.585649 6 7 8 9 10 6 H 0.000000 7 H 2.520979 0.000000 8 H 4.318152 4.900317 0.000000 9 C 4.272734 2.768009 4.609040 0.000000 10 C 3.173888 2.629077 3.648186 1.481805 0.000000 11 C 3.835576 3.670070 2.526061 2.339672 1.417780 12 C 5.061384 4.239424 3.153134 2.285711 2.332925 13 O 5.191712 3.728533 4.308723 1.400512 2.331314 14 H 2.718278 2.724040 4.235962 2.256302 1.090845 15 H 4.193718 4.565855 2.352536 3.325283 2.246573 16 O 6.153303 5.373093 3.436991 3.405493 3.538529 17 O 4.907574 3.032848 5.809630 1.220358 2.519956 18 C 3.989663 3.527133 2.210817 3.711239 3.288082 19 H 4.972192 4.227688 2.497969 3.727069 3.596982 20 H 4.448764 4.195255 2.611558 4.791646 4.349462 21 C 3.484046 2.209718 3.501511 3.011038 2.904634 22 H 4.302913 2.505469 4.102663 2.480188 2.927708 23 H 3.870330 2.563781 4.258103 3.979625 3.950529 11 12 13 14 15 11 C 0.000000 12 C 1.497468 0.000000 13 O 2.345859 1.398493 0.000000 14 H 2.245724 3.374648 3.348837 0.000000 15 H 1.094452 2.227794 3.302767 2.726582 0.000000 16 O 2.509969 1.220392 2.234609 4.553789 2.889657 17 O 3.546593 3.385349 2.205175 2.961455 4.491978 18 C 2.749415 2.860803 3.389719 4.090681 3.398059 19 H 2.834159 2.374680 2.989787 4.564684 3.483595 20 H 3.810169 3.924708 4.457205 5.063454 4.327724 21 C 3.062627 3.194909 3.085900 3.617158 3.987039 22 H 3.157452 2.834099 2.330616 3.793098 4.202732 23 H 4.171630 4.267779 4.071391 4.545674 5.054302 16 17 18 19 20 16 O 0.000000 17 O 4.392664 0.000000 18 C 3.385638 4.726148 0.000000 19 H 2.560376 4.737883 1.123503 0.000000 20 H 4.279725 5.747310 1.125968 1.794149 0.000000 21 C 4.029803 3.761547 1.525496 2.178882 2.182099 22 H 3.621454 3.080372 2.171208 2.276604 2.945151 23 H 5.004426 4.540294 2.177826 2.860472 2.288073 21 22 23 21 C 0.000000 22 H 1.125518 0.000000 23 H 1.125382 1.808224 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 -2.380344 0.172332 0.805900 2 6 0 -2.115483 -1.159333 0.425352 3 6 0 -1.098076 -1.388308 -0.506051 4 6 0 -1.608160 1.185236 0.220943 5 1 0 -3.037486 0.384359 1.660962 6 1 0 -2.584333 -1.996676 0.962502 7 1 0 -0.737871 -2.410958 -0.703115 8 1 0 -1.689076 2.213013 0.611117 9 6 0 1.515087 -1.073103 0.189186 10 6 0 0.346562 -0.782063 1.052661 11 6 0 0.208658 0.627117 1.125434 12 6 0 1.273708 1.199218 0.241816 13 8 0 1.961216 0.137728 -0.355140 14 1 0 -0.034628 -1.510405 1.769706 15 1 0 -0.085619 1.205368 2.006826 16 8 0 1.695834 2.323644 0.025412 17 8 0 2.208826 -2.037430 -0.090233 18 6 0 -1.191203 1.051069 -1.202642 19 1 0 -0.327931 1.733915 -1.427902 20 1 0 -2.041517 1.408612 -1.848346 21 6 0 -0.825280 -0.382348 -1.574869 22 1 0 0.264887 -0.422891 -1.851784 23 1 0 -1.406247 -0.694785 -2.486650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278313 0.8842648 0.6791546 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 471.4287039590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.015232 0.000846 -0.013831 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.447965244941E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004167740 0.002557131 -0.015785985 2 6 -0.000360462 0.002841094 0.014450715 3 6 -0.004587710 -0.004660580 0.007472847 4 6 -0.003061098 -0.002143370 -0.002927725 5 1 -0.000486391 0.001159934 -0.000332558 6 1 0.000126124 0.000441426 0.000826383 7 1 0.000577551 -0.000593039 0.000483535 8 1 0.000916727 0.000911083 0.000477131 9 6 0.001111168 -0.007623658 0.001162988 10 6 -0.004168420 0.006237060 -0.000065753 11 6 0.000588297 -0.002329944 0.000207952 12 6 -0.002190439 -0.011037635 0.001709884 13 8 0.016415653 0.015340319 0.004840673 14 1 0.001874301 -0.000676981 0.000458536 15 1 -0.001182519 -0.002306818 -0.001729257 16 8 -0.002249206 0.003110638 -0.000646797 17 8 -0.005831877 -0.000663654 -0.005272519 18 6 -0.001373214 0.000209773 -0.003775974 19 1 -0.000109071 0.000148676 0.000397912 20 1 -0.000467695 -0.000627606 -0.001122219 21 6 0.001101045 -0.001640284 -0.000616836 22 1 -0.000951910 0.001554216 -0.000763536 23 1 0.000141406 -0.000207781 0.000550603 ------------------------------------------------------------------- Cartesian Forces: Max 0.016415653 RMS 0.004686355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016480374 RMS 0.002169343 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05918 -0.00028 0.00268 0.00537 0.00802 Eigenvalues --- 0.01008 0.01189 0.01488 0.01547 0.01814 Eigenvalues --- 0.01915 0.02092 0.02355 0.02454 0.02528 Eigenvalues --- 0.02690 0.02875 0.03154 0.03268 0.03561 Eigenvalues --- 0.03647 0.03886 0.04050 0.04218 0.04242 Eigenvalues --- 0.04478 0.05169 0.05441 0.05641 0.06454 Eigenvalues --- 0.06832 0.07328 0.07632 0.08870 0.09290 Eigenvalues --- 0.09791 0.10803 0.11776 0.12946 0.16790 Eigenvalues --- 0.19370 0.29442 0.29898 0.33721 0.36699 Eigenvalues --- 0.37597 0.39566 0.39865 0.40176 0.40336 Eigenvalues --- 0.40695 0.41260 0.41552 0.41777 0.43162 Eigenvalues --- 0.49109 0.54572 0.60189 0.64707 0.70186 Eigenvalues --- 0.78609 1.61020 1.62303 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D36 D38 1 0.43900 0.40925 -0.17217 -0.16884 -0.16871 D21 D52 D3 D37 D11 1 0.16745 0.16685 0.16651 -0.16355 -0.16303 RFO step: Lambda0=3.712509964D-05 Lambda=-7.60299932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05440229 RMS(Int)= 0.01559486 Iteration 2 RMS(Cart)= 0.01168351 RMS(Int)= 0.00212966 Iteration 3 RMS(Cart)= 0.00034055 RMS(Int)= 0.00210301 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00210300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66465 -0.01648 0.00000 -0.05639 -0.05564 2.60901 R2 2.64860 -0.00315 0.00000 -0.01036 -0.01073 2.63787 R3 2.07691 -0.00077 0.00000 0.00099 0.00099 2.07790 R4 5.00398 0.00013 0.00000 0.00213 0.00260 5.00658 R5 2.64228 -0.00395 0.00000 -0.00595 -0.00654 2.63574 R6 2.07826 -0.00083 0.00000 0.00144 0.00144 2.07970 R7 4.85388 -0.00018 0.00000 0.02249 0.02352 4.87740 R8 2.08247 -0.00036 0.00000 0.00073 0.00073 2.08320 R9 4.17629 -0.00080 0.00000 0.01033 0.01010 4.18640 R10 2.82117 -0.00262 0.00000 0.00001 -0.00063 2.82054 R11 2.08308 0.00040 0.00000 0.00043 0.00043 2.08351 R12 3.97761 0.00121 0.00000 0.04324 0.04318 4.02079 R13 2.81464 -0.00021 0.00000 0.00971 0.00743 2.82207 R14 2.80021 0.00151 0.00000 -0.00059 0.00004 2.80025 R15 2.64658 0.01428 0.00000 0.02992 0.03018 2.67676 R16 2.30614 0.00207 0.00000 0.00312 0.00312 2.30926 R17 4.68688 0.00086 0.00000 -0.11815 -0.11757 4.56930 R18 2.67922 -0.00530 0.00000 -0.02255 -0.02345 2.65577 R19 2.06140 -0.00037 0.00000 0.00048 0.00048 2.06187 R20 2.82980 0.00032 0.00000 -0.01969 -0.01848 2.81133 R21 2.06821 0.00050 0.00000 0.00057 0.00057 2.06879 R22 2.64277 0.00648 0.00000 0.02305 0.02558 2.66835 R23 2.30621 -0.00031 0.00000 -0.00047 -0.00047 2.30573 R24 2.12311 0.00014 0.00000 0.00093 0.00093 2.12404 R25 2.12777 -0.00035 0.00000 -0.00007 -0.00007 2.12770 R26 2.88277 -0.00470 0.00000 0.00175 -0.00013 2.88263 R27 2.12692 0.00129 0.00000 0.01505 0.01282 2.13974 R28 2.12666 -0.00043 0.00000 -0.00110 -0.00110 2.12556 A1 2.05599 0.00122 0.00000 0.00459 0.00442 2.06042 A2 2.09956 -0.00093 0.00000 -0.00696 -0.00614 2.09342 A3 1.58191 0.00126 0.00000 0.01212 0.01220 1.59411 A4 2.11145 -0.00015 0.00000 0.00188 0.00129 2.11274 A5 2.04607 -0.00036 0.00000 -0.02754 -0.02757 2.01850 A6 2.06134 0.00164 0.00000 0.01013 0.00878 2.07012 A7 2.10267 -0.00104 0.00000 -0.00278 -0.00207 2.10060 A8 1.54622 0.00106 0.00000 -0.00596 -0.00635 1.53986 A9 2.10699 -0.00063 0.00000 -0.01086 -0.01044 2.09655 A10 1.98361 -0.00040 0.00000 -0.00675 -0.00624 1.97736 A11 2.10474 0.00035 0.00000 0.00199 0.00196 2.10670 A12 2.09384 0.00046 0.00000 0.02148 0.02025 2.11409 A13 1.73861 -0.00102 0.00000 -0.00359 -0.00363 1.73498 A14 2.02368 -0.00110 0.00000 -0.01260 -0.01161 2.01207 A15 1.77282 0.00080 0.00000 -0.03156 -0.03314 1.73969 A16 2.07790 0.00080 0.00000 0.01610 0.01670 2.09460 A17 2.08063 -0.00100 0.00000 -0.01185 -0.01252 2.06811 A18 1.72995 -0.00073 0.00000 -0.00949 -0.00904 1.72091 A19 2.02956 -0.00009 0.00000 -0.00283 -0.00277 2.02679 A20 1.71651 0.00086 0.00000 0.02014 0.01956 1.73607 A21 1.88375 0.00240 0.00000 0.03678 0.03235 1.91610 A22 2.39929 -0.00528 0.00000 -0.09104 -0.09642 2.30287 A23 1.60133 -0.00048 0.00000 -0.02781 -0.03103 1.57030 A24 1.99666 0.00295 0.00000 0.06355 0.06713 2.06379 A25 1.17459 0.00191 0.00000 0.09999 0.10139 1.27598 A26 1.88105 0.00068 0.00000 -0.08500 -0.10206 1.77898 A27 2.19533 0.00004 0.00000 0.03014 0.03098 2.22631 A28 1.63613 -0.00082 0.00000 -0.00205 -0.00200 1.63413 A29 1.29482 0.00041 0.00000 0.00478 0.00474 1.29956 A30 1.62143 0.00094 0.00000 0.03447 0.03555 1.65698 A31 1.81860 -0.00015 0.00000 0.00327 0.00268 1.82128 A32 1.62285 -0.00043 0.00000 0.00717 0.00697 1.62982 A33 1.87741 0.00127 0.00000 0.00287 0.00126 1.87866 A34 2.12641 -0.00027 0.00000 0.00369 0.00334 2.12975 A35 2.20919 -0.00108 0.00000 -0.02286 -0.02206 2.18713 A36 1.48891 -0.00133 0.00000 -0.00538 -0.00509 1.48381 A37 2.33201 -0.00045 0.00000 0.01935 0.01996 2.35197 A38 1.49576 0.00086 0.00000 -0.01605 -0.01661 1.47914 A39 1.90228 -0.00173 0.00000 -0.00845 -0.00823 1.89406 A40 1.83282 0.00027 0.00000 0.02173 0.02320 1.85602 A41 1.54467 0.00108 0.00000 -0.00266 -0.00418 1.54049 A42 1.85486 0.00122 0.00000 -0.00881 -0.01106 1.84380 A43 2.20512 -0.00106 0.00000 -0.01857 -0.01731 2.18781 A44 2.05397 0.00000 0.00000 0.02368 0.02455 2.07851 A45 1.88761 0.00500 0.00000 0.05210 0.04620 1.93381 A46 2.34991 -0.00139 0.00000 -0.00667 -0.00647 2.34344 A47 2.04160 -0.00345 0.00000 -0.03601 -0.03573 2.00587 A48 1.91105 -0.00984 0.00000 -0.05672 -0.06295 1.84810 A49 1.93049 0.00016 0.00000 -0.01007 -0.00920 1.92128 A50 1.88399 0.00028 0.00000 -0.01420 -0.01367 1.87032 A51 1.96601 -0.00074 0.00000 0.00014 -0.00223 1.96378 A52 1.84657 0.00014 0.00000 0.01646 0.01604 1.86260 A53 1.91544 0.00065 0.00000 0.01298 0.01335 1.92879 A54 1.91728 -0.00046 0.00000 -0.00480 -0.00388 1.91340 A55 1.99834 -0.00212 0.00000 -0.02102 -0.02244 1.97590 A56 1.90589 0.00057 0.00000 0.01030 0.01082 1.91672 A57 1.87407 0.00041 0.00000 0.01032 0.01206 1.88612 A58 1.90310 0.00213 0.00000 0.01632 0.01572 1.91882 A59 1.91211 -0.00012 0.00000 0.00774 0.00762 1.91974 A60 1.86574 -0.00085 0.00000 -0.02457 -0.02427 1.84147 A61 1.87049 -0.00022 0.00000 0.05750 0.05833 1.92882 D1 0.00412 0.00053 0.00000 0.03978 0.03994 0.04405 D2 2.97986 0.00026 0.00000 0.01498 0.01530 2.99516 D3 0.94099 0.00033 0.00000 0.02763 0.02734 0.96834 D4 -2.94706 -0.00022 0.00000 0.04232 0.04224 -2.90482 D5 0.02868 -0.00050 0.00000 0.01751 0.01760 0.04629 D6 -2.01018 -0.00042 0.00000 0.03016 0.02964 -1.98054 D7 -0.81000 -0.00014 0.00000 0.01451 0.01483 -0.79517 D8 2.16574 -0.00041 0.00000 -0.01030 -0.00981 2.15594 D9 0.12688 -0.00034 0.00000 0.00235 0.00224 0.12912 D10 -2.98129 -0.00056 0.00000 -0.01256 -0.01299 -2.99428 D11 0.63145 0.00015 0.00000 -0.01512 -0.01548 0.61597 D12 -0.03148 0.00012 0.00000 -0.01613 -0.01616 -0.04764 D13 -2.70193 0.00082 0.00000 -0.01869 -0.01865 -2.72058 D14 -0.23203 0.00013 0.00000 -0.00751 -0.00751 -0.23953 D15 1.65418 0.00044 0.00000 -0.02074 -0.02379 1.63039 D16 -2.44942 0.00114 0.00000 0.00794 0.00646 -2.44296 D17 1.94905 -0.00030 0.00000 -0.01834 -0.01727 1.93179 D18 -2.44793 0.00001 0.00000 -0.03156 -0.03355 -2.48148 D19 -0.26834 0.00071 0.00000 -0.00288 -0.00329 -0.27164 D20 2.95626 -0.00054 0.00000 -0.01897 -0.01858 2.93768 D21 -0.56802 -0.00164 0.00000 0.01111 0.01280 -0.55523 D22 -0.01905 -0.00023 0.00000 0.00509 0.00517 -0.01389 D23 2.73985 -0.00132 0.00000 0.03517 0.03655 2.77640 D24 -2.24337 -0.00082 0.00000 -0.02086 -0.01952 -2.26289 D25 -0.23910 0.00017 0.00000 -0.00659 -0.00651 -0.24561 D26 1.97787 -0.00077 0.00000 -0.03054 -0.02959 1.94828 D27 1.89494 -0.00008 0.00000 -0.01301 -0.01250 1.88244 D28 -2.38398 0.00091 0.00000 0.00126 0.00051 -2.38347 D29 -0.16701 -0.00003 0.00000 -0.02269 -0.02257 -0.18958 D30 0.97486 -0.00007 0.00000 -0.00395 -0.00372 0.97114 D31 2.87621 0.00150 0.00000 0.00932 0.00846 2.88467 D32 -1.15630 0.00015 0.00000 -0.01154 -0.01179 -1.16809 D33 -1.10539 0.00119 0.00000 0.02040 0.01938 -1.08601 D34 0.79596 0.00276 0.00000 0.03367 0.03156 0.82752 D35 3.04663 0.00141 0.00000 0.01281 0.01132 3.05795 D36 0.48320 -0.00015 0.00000 -0.10622 -0.10641 0.37679 D37 2.62238 0.00157 0.00000 -0.09186 -0.09363 2.52875 D38 -1.64385 0.00109 0.00000 -0.10995 -0.11016 -1.75401 D39 -3.02396 -0.00091 0.00000 -0.07482 -0.07421 -3.09817 D40 -0.88478 0.00082 0.00000 -0.06046 -0.06144 -0.94621 D41 1.13217 0.00033 0.00000 -0.07856 -0.07796 1.05421 D42 -1.15969 -0.00204 0.00000 -0.10157 -0.10061 -1.26029 D43 0.97949 -0.00032 0.00000 -0.08721 -0.08783 0.89166 D44 2.99644 -0.00080 0.00000 -0.10531 -0.10436 2.89209 D45 2.87427 -0.00010 0.00000 0.01449 0.01518 2.88945 D46 -1.42749 0.00067 0.00000 0.01135 0.01014 -1.41735 D47 0.63732 0.00101 0.00000 0.03774 0.03742 0.67473 D48 -1.34102 -0.00015 0.00000 0.01442 0.01503 -1.32599 D49 0.64039 0.00061 0.00000 0.01128 0.01000 0.65040 D50 2.70520 0.00096 0.00000 0.03766 0.03728 2.74248 D51 -2.81761 -0.00054 0.00000 -0.08219 -0.08203 -2.89963 D52 1.45299 -0.00096 0.00000 -0.08838 -0.08857 1.36441 D53 -0.66685 -0.00011 0.00000 -0.07269 -0.07312 -0.73997 D54 0.78242 -0.00010 0.00000 -0.08977 -0.08971 0.69270 D55 -1.23017 -0.00052 0.00000 -0.09597 -0.09626 -1.32644 D56 2.93317 0.00034 0.00000 -0.08027 -0.08081 2.85236 D57 -1.04223 0.00029 0.00000 -0.08911 -0.08924 -1.13147 D58 -3.05483 -0.00013 0.00000 -0.09531 -0.09579 3.13257 D59 1.10852 0.00073 0.00000 -0.07961 -0.08033 1.02818 D60 1.77615 0.00003 0.00000 0.11305 0.11463 1.89078 D61 1.73539 0.00037 0.00000 0.11187 0.11361 1.84899 D62 -0.11259 0.00002 0.00000 0.09616 0.09809 -0.01451 D63 -2.88409 0.00043 0.00000 0.14240 0.14489 -2.73920 D64 -1.46489 0.00131 0.00000 0.25113 0.24705 -1.21783 D65 -1.50565 0.00165 0.00000 0.24995 0.24603 -1.25962 D66 2.92956 0.00131 0.00000 0.23424 0.23051 -3.12312 D67 0.15807 0.00171 0.00000 0.28048 0.27731 0.43537 D68 0.61243 -0.00157 0.00000 0.02076 0.02166 0.63408 D69 0.57167 -0.00123 0.00000 0.01957 0.02064 0.59230 D70 -1.27632 -0.00158 0.00000 0.00386 0.00512 -1.27120 D71 2.23538 -0.00117 0.00000 0.05010 0.05191 2.28729 D72 0.13901 -0.00080 0.00000 -0.18497 -0.18018 -0.04117 D73 -2.92883 -0.00123 0.00000 -0.27778 -0.28178 3.07258 D74 1.60905 -0.00173 0.00000 -0.19672 -0.18943 1.41963 D75 -0.25843 0.00123 0.00000 -0.04949 -0.05267 -0.31110 D76 -2.15612 -0.00138 0.00000 -0.09060 -0.08751 -2.24363 D77 2.21347 -0.00477 0.00000 -0.20769 -0.20183 2.01164 D78 0.12684 -0.00087 0.00000 0.00073 0.00064 0.12748 D79 -0.24828 -0.00004 0.00000 0.00038 0.00054 -0.24774 D80 -2.21524 -0.00016 0.00000 -0.01643 -0.01695 -2.23218 D81 1.54325 -0.00057 0.00000 -0.01985 -0.02038 1.52287 D82 0.68002 -0.00211 0.00000 -0.00554 -0.00577 0.67425 D83 0.30491 -0.00129 0.00000 -0.00590 -0.00586 0.29904 D84 -1.66205 -0.00141 0.00000 -0.02271 -0.02336 -1.68541 D85 2.09643 -0.00182 0.00000 -0.02612 -0.02679 2.06965 D86 2.38609 -0.00076 0.00000 0.03406 0.03445 2.42054 D87 2.01098 0.00006 0.00000 0.03370 0.03435 2.04533 D88 0.04402 -0.00005 0.00000 0.01689 0.01686 0.06088 D89 -2.48068 -0.00047 0.00000 0.01348 0.01343 -2.46725 D90 -1.14818 -0.00092 0.00000 -0.00733 -0.00710 -1.15528 D91 -1.52330 -0.00010 0.00000 -0.00768 -0.00720 -1.53049 D92 2.79293 -0.00022 0.00000 -0.02449 -0.02469 2.76824 D93 0.26823 -0.00063 0.00000 -0.02791 -0.02812 0.24011 D94 -1.69303 0.00116 0.00000 -0.11775 -0.11921 -1.81224 D95 1.55205 -0.00079 0.00000 -0.23615 -0.23575 1.31631 D96 -1.97560 0.00157 0.00000 -0.12218 -0.12538 -2.10098 D97 1.26948 -0.00039 0.00000 -0.24058 -0.24192 1.02756 D98 0.03893 0.00026 0.00000 -0.12577 -0.12920 -0.09027 D99 -2.99917 -0.00169 0.00000 -0.24417 -0.24574 3.03828 D100 2.62640 0.00014 0.00000 -0.13893 -0.14233 2.48406 D101 -0.41170 -0.00181 0.00000 -0.25733 -0.25888 -0.67058 D102 -0.11173 0.00060 0.00000 0.19502 0.19231 0.08058 D103 2.94729 0.00219 0.00000 0.29034 0.28519 -3.05071 D104 0.11419 0.00051 0.00000 0.12552 0.12481 0.23901 D105 -2.02650 -0.00037 0.00000 0.11440 0.11471 -1.91179 D106 2.22033 -0.00049 0.00000 0.13025 0.13060 2.35092 D107 2.27331 0.00068 0.00000 0.12219 0.12118 2.39449 D108 0.13261 -0.00020 0.00000 0.11108 0.11108 0.24369 D109 -1.90375 -0.00032 0.00000 0.12692 0.12697 -1.77678 D110 -1.98661 0.00097 0.00000 0.14680 0.14619 -1.84042 D111 2.15588 0.00009 0.00000 0.13568 0.13609 2.29197 D112 0.11952 -0.00004 0.00000 0.15153 0.15198 0.27150 D113 -0.54668 -0.00013 0.00000 0.05136 0.05627 -0.49042 D114 1.64855 -0.00097 0.00000 0.04298 0.04615 1.69470 D115 -2.56896 -0.00045 0.00000 0.04715 0.04979 -2.51918 Item Value Threshold Converged? Maximum Force 0.016480 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.340159 0.001800 NO RMS Displacement 0.059277 0.001200 NO Predicted change in Energy=-7.238758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212115 -0.873215 0.614765 2 6 0 -2.173955 -0.750749 -0.759890 3 6 0 -1.282211 0.160957 -1.324677 4 6 0 -1.390539 -0.036007 1.371489 5 1 0 -2.731310 -1.725925 1.075626 6 1 0 -2.697673 -1.478675 -1.397863 7 1 0 -1.082337 0.155027 -2.408772 8 1 0 -1.289283 -0.197450 2.457443 9 6 0 1.443200 -0.326279 -1.265960 10 6 0 0.374468 -1.142773 -0.643898 11 6 0 0.433349 -0.934768 0.744749 12 6 0 1.495914 0.085466 0.952831 13 8 0 2.140921 0.393210 -0.264989 14 1 0 -0.035579 -2.028168 -1.132192 15 1 0 0.277612 -1.704294 1.507680 16 8 0 1.906772 0.701735 1.922446 17 8 0 1.773250 -0.163713 -2.431267 18 6 0 -1.156093 1.357753 0.889165 19 1 0 -0.295116 1.818929 1.445396 20 1 0 -2.071043 1.958767 1.152548 21 6 0 -0.916207 1.422470 -0.615889 22 1 0 0.166872 1.679186 -0.823608 23 1 0 -1.515663 2.261521 -1.065131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380627 0.000000 3 C 2.386560 1.394776 0.000000 4 C 1.395899 2.380624 2.705520 0.000000 5 H 1.099577 2.151914 3.379596 2.177389 0.000000 6 H 2.157086 1.100529 2.167321 3.385143 2.486044 7 H 3.387544 2.175056 1.102382 3.797611 4.289303 8 H 2.168810 3.382309 3.799070 1.102548 2.514974 9 C 4.146998 3.676968 2.769244 3.882070 4.986839 10 C 2.889171 2.581007 2.215346 2.898615 3.597595 11 C 2.649370 3.015930 2.902806 2.127708 3.278791 12 C 3.844846 4.135288 3.593149 2.919185 4.600613 13 O 4.618086 4.491294 3.590920 3.915801 5.479654 14 H 3.020445 2.518543 2.526541 3.474628 3.497539 15 H 2.772496 3.472939 3.732888 2.363146 3.039860 16 O 4.599536 5.094799 4.583216 3.423460 5.303060 17 O 5.066047 4.326492 3.265852 4.948416 5.918603 18 C 2.483484 2.863774 2.519786 1.493375 3.467729 19 H 3.407708 3.872541 3.375876 2.155505 4.317147 20 H 2.886041 3.318055 3.160858 2.118997 3.744172 21 C 2.909305 2.515064 1.492567 2.510342 4.008517 22 H 3.774023 3.374628 2.157761 3.191531 4.858120 23 H 3.624040 3.098434 2.129374 3.351329 4.686189 6 7 8 9 10 6 H 0.000000 7 H 2.510025 0.000000 8 H 4.299823 4.883350 0.000000 9 C 4.300261 2.813542 4.620258 0.000000 10 C 3.181091 2.630846 3.644176 1.481827 0.000000 11 C 3.832742 3.664649 2.538586 2.330881 1.405373 12 C 5.055538 4.237050 3.178242 2.257287 2.305592 13 O 5.310305 3.878392 4.418915 1.416482 2.371323 14 H 2.731166 2.737097 4.220045 2.258563 1.091097 15 H 4.164781 4.543692 2.372296 3.309169 2.225753 16 O 6.081081 5.290852 3.362964 3.381958 3.512305 17 O 4.773488 2.873409 5.768858 1.222007 2.471808 18 C 3.956297 3.511179 2.212666 3.773175 3.308403 19 H 4.972986 4.271171 2.465439 3.869769 3.685807 20 H 4.325884 4.112666 2.638782 4.839476 4.339044 21 C 3.493099 2.201918 3.494094 3.007910 2.871777 22 H 4.302031 2.529097 4.050610 2.417971 2.835286 23 H 3.936613 2.535835 4.301896 3.935977 3.916536 11 12 13 14 15 11 C 0.000000 12 C 1.487690 0.000000 13 O 2.387237 1.412029 0.000000 14 H 2.222234 3.340695 3.369312 0.000000 15 H 1.094755 2.235030 3.318705 2.678042 0.000000 16 O 2.497217 1.220142 2.221460 4.533863 2.935161 17 O 3.532271 3.404574 2.266739 2.904418 4.486159 18 C 2.793355 2.942093 3.623908 4.099499 3.437180 19 H 2.933329 2.540729 3.300359 4.638047 3.570014 20 H 3.848484 4.033898 4.711796 5.025814 4.365813 21 C 3.037962 3.172821 3.244771 3.598469 3.963762 22 H 3.059986 2.731673 2.421293 3.725679 4.110366 23 H 4.158194 4.228118 4.183469 4.538345 5.055975 16 17 18 19 20 16 O 0.000000 17 O 4.440906 0.000000 18 C 3.298359 4.682005 0.000000 19 H 2.514758 4.820532 1.123993 0.000000 20 H 4.242157 5.668090 1.125933 1.805335 0.000000 21 C 3.864171 3.611753 1.525424 2.189025 2.179135 22 H 3.394625 2.925969 2.187955 2.319772 2.998604 23 H 4.803292 4.308716 2.182970 2.826370 2.306124 21 22 23 21 C 0.000000 22 H 1.132303 0.000000 23 H 1.124798 1.796766 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 -2.369186 0.122626 0.813208 2 6 0 -2.104142 -1.167794 0.400051 3 6 0 -1.084094 -1.375622 -0.528232 4 6 0 -1.634533 1.160354 0.237066 5 1 0 -3.002141 0.297463 1.695177 6 1 0 -2.558258 -2.023378 0.922469 7 1 0 -0.713450 -2.392182 -0.739124 8 1 0 -1.718011 2.183954 0.638174 9 6 0 1.565255 -1.037531 0.203449 10 6 0 0.366882 -0.778353 1.035640 11 6 0 0.213567 0.614782 1.139297 12 6 0 1.283929 1.200553 0.288169 13 8 0 2.132114 0.190762 -0.216536 14 1 0 -0.007980 -1.509287 1.753767 15 1 0 -0.105077 1.151805 2.038496 16 8 0 1.567396 2.333829 -0.064080 17 8 0 2.086572 -2.075177 -0.177105 18 6 0 -1.248712 1.047062 -1.201153 19 1 0 -0.463923 1.811749 -1.451590 20 1 0 -2.159285 1.305813 -1.810768 21 6 0 -0.767149 -0.353032 -1.568238 22 1 0 0.347786 -0.338617 -1.765274 23 1 0 -1.239216 -0.680898 -2.535103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275748 0.8875164 0.6800597 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 471.2834347159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004772 0.000764 -0.005325 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.457975185003E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 -0.000970674 -0.004356897 0.015102658 2 6 -0.000013999 0.001692183 -0.018366366 3 6 0.002361291 0.000411058 0.000824945 4 6 0.001090859 0.004632346 0.002647412 5 1 -0.001316916 0.000886798 0.001583969 6 1 -0.000721868 0.000377134 -0.000636763 7 1 0.000399361 -0.001150595 0.000063590 8 1 0.000736321 0.000365156 -0.000298006 9 6 0.000896262 0.001362909 -0.007947383 10 6 -0.002995401 0.001063785 -0.003598449 11 6 0.002145517 -0.003083265 0.004156401 12 6 0.006147973 0.006451497 0.008489388 13 8 -0.012027303 -0.008995259 -0.007895788 14 1 0.000960691 0.000505957 -0.002302424 15 1 -0.001231993 0.000365541 0.000604819 16 8 0.001596602 0.000425604 0.004019957 17 8 0.005208610 0.002937140 0.004459146 18 6 0.000644210 -0.001588755 -0.002010384 19 1 -0.000023776 -0.000108617 -0.001336570 20 1 0.000497281 0.000405292 -0.000641852 21 6 0.002187706 -0.001207471 0.000799198 22 1 -0.004361696 -0.000856370 0.001081784 23 1 -0.001209057 -0.000535171 0.001200718 ------------------------------------------------------------------- Cartesian Forces: Max 0.018366366 RMS 0.004367087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016388530 RMS 0.002141612 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05916 0.00123 0.00308 0.00620 0.00799 Eigenvalues --- 0.01012 0.01188 0.01486 0.01546 0.01816 Eigenvalues --- 0.01908 0.02093 0.02338 0.02457 0.02547 Eigenvalues --- 0.02689 0.02871 0.03149 0.03267 0.03559 Eigenvalues --- 0.03649 0.03887 0.04053 0.04212 0.04240 Eigenvalues --- 0.04474 0.05172 0.05436 0.05641 0.06456 Eigenvalues --- 0.06838 0.07335 0.07652 0.08807 0.09245 Eigenvalues --- 0.09840 0.10539 0.11648 0.12930 0.16971 Eigenvalues --- 0.20451 0.29606 0.30101 0.33909 0.36753 Eigenvalues --- 0.37732 0.39551 0.39865 0.40178 0.40333 Eigenvalues --- 0.40696 0.41257 0.41599 0.41787 0.43154 Eigenvalues --- 0.49352 0.54412 0.60477 0.64629 0.70268 Eigenvalues --- 0.78629 1.61025 1.62384 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D21 D3 1 -0.43882 -0.40717 0.17201 -0.17088 -0.16809 D38 D36 D52 D53 D37 1 0.16765 0.16757 -0.16742 -0.16262 0.16247 RFO step: Lambda0=9.368646256D-06 Lambda=-4.95819973D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03961120 RMS(Int)= 0.00101815 Iteration 2 RMS(Cart)= 0.00107347 RMS(Int)= 0.00037887 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00037887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60901 0.01639 0.00000 0.03769 0.03825 2.64726 R2 2.63787 0.00158 0.00000 -0.00215 -0.00182 2.63604 R3 2.07790 0.00060 0.00000 -0.00086 -0.00086 2.07704 R4 5.00658 0.00178 0.00000 -0.00060 -0.00101 5.00557 R5 2.63574 -0.00167 0.00000 -0.00524 -0.00436 2.63139 R6 2.07970 0.00046 0.00000 -0.00154 -0.00154 2.07816 R7 4.87740 0.00024 0.00000 0.03416 0.03387 4.91126 R8 2.08320 0.00002 0.00000 0.00029 0.00029 2.08349 R9 4.18640 -0.00095 0.00000 -0.03255 -0.03305 4.15335 R10 2.82054 -0.00110 0.00000 -0.00368 -0.00369 2.81685 R11 2.08351 -0.00028 0.00000 -0.00096 -0.00096 2.08255 R12 4.02079 -0.00034 0.00000 0.03676 0.03682 4.05760 R13 2.82207 -0.00115 0.00000 -0.00814 -0.00784 2.81423 R14 2.80025 0.00123 0.00000 0.00592 0.00557 2.80581 R15 2.67676 -0.00741 0.00000 -0.00563 -0.00516 2.67160 R16 2.30926 -0.00245 0.00000 -0.00249 -0.00249 2.30677 R17 4.56930 0.00004 0.00000 -0.01769 -0.01746 4.55184 R18 2.65577 0.01133 0.00000 0.01820 0.01740 2.67317 R19 2.06187 0.00026 0.00000 0.00167 0.00167 2.06355 R20 2.81133 0.00443 0.00000 0.01044 0.01008 2.82141 R21 2.06879 0.00034 0.00000 -0.00061 -0.00061 2.06817 R22 2.66835 0.00118 0.00000 0.00045 0.00060 2.66895 R23 2.30573 0.00395 0.00000 0.00063 0.00063 2.30636 R24 2.12404 -0.00072 0.00000 -0.00112 -0.00112 2.12292 R25 2.12770 -0.00034 0.00000 0.00012 0.00012 2.12782 R26 2.88263 -0.00119 0.00000 -0.00422 -0.00418 2.87846 R27 2.13974 -0.00418 0.00000 -0.01746 -0.01686 2.12288 R28 2.12556 -0.00023 0.00000 0.00035 0.00035 2.12591 A1 2.06042 -0.00178 0.00000 0.00087 0.00055 2.06096 A2 2.09342 0.00069 0.00000 -0.00114 -0.00093 2.09249 A3 1.59411 -0.00048 0.00000 -0.00075 -0.00132 1.59279 A4 2.11274 0.00117 0.00000 0.00465 0.00446 2.11720 A5 2.01850 0.00078 0.00000 0.00849 0.00871 2.02721 A6 2.07012 -0.00148 0.00000 -0.00726 -0.00754 2.06258 A7 2.10060 0.00102 0.00000 0.00336 0.00314 2.10374 A8 1.53986 -0.00058 0.00000 0.00420 0.00370 1.54356 A9 2.09655 0.00047 0.00000 0.00581 0.00622 2.10277 A10 1.97736 0.00042 0.00000 0.02577 0.02609 2.00345 A11 2.10670 -0.00070 0.00000 0.00125 0.00136 2.10806 A12 2.11409 -0.00047 0.00000 -0.01019 -0.01022 2.10387 A13 1.73498 -0.00029 0.00000 -0.01686 -0.01665 1.71834 A14 2.01207 0.00107 0.00000 0.00429 0.00418 2.01625 A15 1.73969 -0.00041 0.00000 0.00081 0.00037 1.74006 A16 2.09460 -0.00066 0.00000 0.00787 0.00747 2.10207 A17 2.06811 -0.00055 0.00000 0.00066 0.00090 2.06902 A18 1.72091 -0.00048 0.00000 -0.01554 -0.01495 1.70596 A19 2.02679 0.00137 0.00000 0.00240 0.00229 2.02908 A20 1.73607 -0.00046 0.00000 0.00639 0.00599 1.74206 A21 1.91610 -0.00290 0.00000 -0.02546 -0.02579 1.89031 A22 2.30287 0.00676 0.00000 0.06552 0.06565 2.36852 A23 1.57030 -0.00172 0.00000 -0.00087 -0.00154 1.56877 A24 2.06379 -0.00385 0.00000 -0.03959 -0.03952 2.02426 A25 1.27598 -0.00021 0.00000 0.03725 0.03789 1.31387 A26 1.77898 0.00036 0.00000 -0.03054 -0.02940 1.74958 A27 2.22631 -0.00041 0.00000 0.01792 0.01772 2.24403 A28 1.63413 0.00098 0.00000 -0.01055 -0.01074 1.62339 A29 1.29956 0.00007 0.00000 0.01113 0.01144 1.31100 A30 1.65698 0.00003 0.00000 0.02138 0.02174 1.67872 A31 1.82128 0.00028 0.00000 0.01708 0.01631 1.83759 A32 1.62982 -0.00028 0.00000 -0.02060 -0.02060 1.60921 A33 1.87866 -0.00066 0.00000 0.00191 0.00174 1.88041 A34 2.12975 -0.00068 0.00000 -0.01646 -0.01641 2.11334 A35 2.18713 0.00129 0.00000 0.00769 0.00783 2.19496 A36 1.48381 0.00003 0.00000 0.02056 0.02038 1.50419 A37 2.35197 0.00019 0.00000 -0.01974 -0.02083 2.33114 A38 1.47914 -0.00020 0.00000 -0.03599 -0.03563 1.44352 A39 1.89406 -0.00066 0.00000 -0.00135 -0.00220 1.89186 A40 1.85602 -0.00046 0.00000 -0.03870 -0.03834 1.81768 A41 1.54049 0.00050 0.00000 -0.00272 -0.00235 1.53814 A42 1.84380 0.00034 0.00000 0.01584 0.01630 1.86010 A43 2.18781 0.00081 0.00000 0.00058 0.00038 2.18820 A44 2.07851 -0.00085 0.00000 0.00774 0.00675 2.08526 A45 1.93381 -0.00735 0.00000 -0.03770 -0.03813 1.89567 A46 2.34344 0.00245 0.00000 0.01846 0.01868 2.36212 A47 2.00587 0.00490 0.00000 0.01927 0.01949 2.02536 A48 1.84810 0.01060 0.00000 0.04654 0.04689 1.89499 A49 1.92128 0.00001 0.00000 0.00605 0.00625 1.92753 A50 1.87032 0.00003 0.00000 0.00066 0.00067 1.87098 A51 1.96378 0.00165 0.00000 0.00604 0.00575 1.96953 A52 1.86260 0.00039 0.00000 0.00324 0.00314 1.86575 A53 1.92879 -0.00114 0.00000 -0.00554 -0.00576 1.92303 A54 1.91340 -0.00098 0.00000 -0.01052 -0.01018 1.90322 A55 1.97590 0.00259 0.00000 0.00942 0.00928 1.98518 A56 1.91672 0.00013 0.00000 0.00469 0.00481 1.92152 A57 1.88612 -0.00052 0.00000 0.00076 0.00074 1.88686 A58 1.91882 -0.00214 0.00000 -0.01259 -0.01288 1.90594 A59 1.91974 -0.00105 0.00000 -0.01331 -0.01302 1.90672 A60 1.84147 0.00090 0.00000 0.01137 0.01137 1.85284 A61 1.92882 0.00128 0.00000 0.00489 0.00436 1.93318 D1 0.04405 0.00023 0.00000 0.01115 0.01128 0.05533 D2 2.99516 0.00035 0.00000 0.02306 0.02300 3.01816 D3 0.96834 -0.00003 0.00000 -0.01103 -0.01129 0.95705 D4 -2.90482 -0.00032 0.00000 -0.01449 -0.01425 -2.91907 D5 0.04629 -0.00019 0.00000 -0.00259 -0.00252 0.04376 D6 -1.98054 -0.00057 0.00000 -0.03668 -0.03681 -2.01735 D7 -0.79517 0.00056 0.00000 -0.00513 -0.00493 -0.80010 D8 2.15594 0.00068 0.00000 0.00677 0.00679 2.16273 D9 0.12912 0.00030 0.00000 -0.02732 -0.02750 0.10162 D10 -2.99428 -0.00013 0.00000 0.01516 0.01533 -2.97895 D11 0.61597 -0.00087 0.00000 -0.01111 -0.01115 0.60481 D12 -0.04764 0.00036 0.00000 0.04043 0.04060 -0.00704 D13 -2.72058 -0.00038 0.00000 0.01416 0.01412 -2.70646 D14 -0.23953 0.00046 0.00000 0.05176 0.05171 -0.18782 D15 1.63039 0.00102 0.00000 0.09087 0.09011 1.72049 D16 -2.44296 -0.00040 0.00000 0.04851 0.04897 -2.39398 D17 1.93179 0.00126 0.00000 0.05301 0.05297 1.98476 D18 -2.48148 0.00181 0.00000 0.09213 0.09137 -2.39011 D19 -0.27164 0.00040 0.00000 0.04976 0.05023 -0.22140 D20 2.93768 0.00021 0.00000 -0.00945 -0.00958 2.92810 D21 -0.55523 0.00011 0.00000 -0.02430 -0.02411 -0.57934 D22 -0.01389 0.00003 0.00000 -0.02106 -0.02095 -0.03483 D23 2.77640 -0.00008 0.00000 -0.03591 -0.03548 2.74092 D24 -2.26289 0.00057 0.00000 0.05356 0.05377 -2.20911 D25 -0.24561 0.00038 0.00000 0.05465 0.05428 -0.19133 D26 1.94828 0.00143 0.00000 0.06447 0.06417 2.01245 D27 1.88244 -0.00038 0.00000 0.04163 0.04174 1.92419 D28 -2.38347 -0.00057 0.00000 0.04273 0.04225 -2.34122 D29 -0.18958 0.00047 0.00000 0.05254 0.05214 -0.13744 D30 0.97114 0.00004 0.00000 0.03688 0.03678 1.00792 D31 2.88467 -0.00059 0.00000 0.04848 0.04877 2.93344 D32 -1.16809 0.00077 0.00000 0.05374 0.05381 -1.11428 D33 -1.08601 -0.00089 0.00000 0.03688 0.03689 -1.04912 D34 0.82752 -0.00152 0.00000 0.04848 0.04888 0.87639 D35 3.05795 -0.00017 0.00000 0.05374 0.05392 3.11186 D36 0.37679 0.00128 0.00000 0.04075 0.04070 0.41749 D37 2.52875 0.00043 0.00000 0.03460 0.03418 2.56293 D38 -1.75401 0.00128 0.00000 0.05095 0.05065 -1.70336 D39 -3.09817 0.00086 0.00000 0.02627 0.02654 -3.07163 D40 -0.94621 0.00001 0.00000 0.02012 0.02002 -0.92619 D41 1.05421 0.00087 0.00000 0.03647 0.03650 1.09071 D42 -1.26029 0.00064 0.00000 0.00867 0.00890 -1.25139 D43 0.89166 -0.00021 0.00000 0.00253 0.00239 0.89405 D44 2.89209 0.00064 0.00000 0.01887 0.01886 2.91095 D45 2.88945 0.00145 0.00000 0.06526 0.06507 2.95452 D46 -1.41735 0.00131 0.00000 0.06390 0.06431 -1.35304 D47 0.67473 0.00052 0.00000 0.06600 0.06605 0.74078 D48 -1.32599 0.00264 0.00000 0.06523 0.06494 -1.26105 D49 0.65040 0.00250 0.00000 0.06387 0.06419 0.71458 D50 2.74248 0.00170 0.00000 0.06597 0.06592 2.80840 D51 -2.89963 0.00040 0.00000 0.02242 0.02248 -2.87715 D52 1.36441 -0.00008 0.00000 0.01508 0.01511 1.37952 D53 -0.73997 0.00012 0.00000 0.02404 0.02382 -0.71615 D54 0.69270 0.00021 0.00000 -0.00432 -0.00431 0.68839 D55 -1.32644 -0.00027 0.00000 -0.01166 -0.01168 -1.33812 D56 2.85236 -0.00007 0.00000 -0.00270 -0.00297 2.84939 D57 -1.13147 0.00060 0.00000 0.00936 0.00896 -1.12251 D58 3.13257 0.00012 0.00000 0.00202 0.00159 3.13416 D59 1.02818 0.00032 0.00000 0.01098 0.01031 1.03849 D60 1.89078 0.00027 0.00000 -0.01264 -0.01295 1.87782 D61 1.84899 -0.00005 0.00000 0.01575 0.01548 1.86447 D62 -0.01451 -0.00024 0.00000 -0.01047 -0.01025 -0.02475 D63 -2.73920 -0.00048 0.00000 0.00221 0.00194 -2.73726 D64 -1.21783 0.00016 0.00000 -0.02946 -0.02962 -1.24745 D65 -1.25962 -0.00016 0.00000 -0.00108 -0.00118 -1.26080 D66 -3.12312 -0.00035 0.00000 -0.02729 -0.02691 3.13316 D67 0.43537 -0.00059 0.00000 -0.01462 -0.01473 0.42065 D68 0.63408 0.00080 0.00000 -0.05512 -0.05540 0.57868 D69 0.59230 0.00048 0.00000 -0.02674 -0.02697 0.56533 D70 -1.27120 0.00029 0.00000 -0.05296 -0.05270 -1.32390 D71 2.28729 0.00005 0.00000 -0.04028 -0.04051 2.24678 D72 -0.04117 0.00019 0.00000 0.01532 0.01557 -0.02560 D73 3.07258 0.00050 0.00000 0.03176 0.03074 3.10332 D74 1.41963 -0.00082 0.00000 0.03786 0.03632 1.45595 D75 -0.31110 -0.00123 0.00000 0.05021 0.05031 -0.26079 D76 -2.24363 0.00124 0.00000 0.08100 0.08072 -2.16291 D77 2.01164 0.00539 0.00000 0.11215 0.11231 2.12395 D78 0.12748 0.00056 0.00000 -0.02629 -0.02654 0.10093 D79 -0.24774 -0.00036 0.00000 -0.05171 -0.05131 -0.29904 D80 -2.23218 0.00030 0.00000 -0.01443 -0.01419 -2.24637 D81 1.52287 0.00017 0.00000 -0.05608 -0.05595 1.46691 D82 0.67425 0.00041 0.00000 -0.04107 -0.04202 0.63224 D83 0.29904 -0.00052 0.00000 -0.06649 -0.06678 0.23226 D84 -1.68541 0.00014 0.00000 -0.02921 -0.02966 -1.71507 D85 2.06965 0.00001 0.00000 -0.07086 -0.07143 1.99822 D86 2.42054 0.00034 0.00000 -0.01075 -0.01138 2.40916 D87 2.04533 -0.00059 0.00000 -0.03616 -0.03615 2.00918 D88 0.06088 0.00007 0.00000 0.00112 0.00097 0.06185 D89 -2.46725 -0.00006 0.00000 -0.04053 -0.04079 -2.50804 D90 -1.15528 -0.00004 0.00000 -0.03132 -0.03173 -1.18701 D91 -1.53049 -0.00097 0.00000 -0.05674 -0.05649 -1.58699 D92 2.76824 -0.00031 0.00000 -0.01946 -0.01938 2.74887 D93 0.24011 -0.00044 0.00000 -0.06111 -0.06114 0.17897 D94 -1.81224 0.00017 0.00000 -0.02700 -0.02597 -1.83820 D95 1.31631 -0.00017 0.00000 -0.02261 -0.02211 1.29420 D96 -2.10098 0.00145 0.00000 0.02292 0.02368 -2.07730 D97 1.02756 0.00111 0.00000 0.02731 0.02754 1.05510 D98 -0.09027 0.00065 0.00000 0.01129 0.01124 -0.07903 D99 3.03828 0.00031 0.00000 0.01568 0.01510 3.05337 D100 2.48406 0.00144 0.00000 0.04650 0.04706 2.53113 D101 -0.67058 0.00110 0.00000 0.05089 0.05092 -0.61966 D102 0.08058 -0.00031 0.00000 -0.01622 -0.01643 0.06416 D103 -3.05071 -0.00004 0.00000 -0.01978 -0.01954 -3.07025 D104 0.23901 -0.00004 0.00000 -0.03475 -0.03486 0.20415 D105 -1.91179 -0.00044 0.00000 -0.03814 -0.03801 -1.94980 D106 2.35092 0.00031 0.00000 -0.03692 -0.03701 2.31391 D107 2.39449 0.00033 0.00000 -0.02664 -0.02686 2.36763 D108 0.24369 -0.00008 0.00000 -0.03003 -0.03002 0.21367 D109 -1.77678 0.00067 0.00000 -0.02881 -0.02902 -1.80580 D110 -1.84042 -0.00047 0.00000 -0.03236 -0.03249 -1.87290 D111 2.29197 -0.00088 0.00000 -0.03574 -0.03564 2.25633 D112 0.27150 -0.00013 0.00000 -0.03453 -0.03464 0.23686 D113 -0.49042 0.00065 0.00000 -0.02299 -0.02340 -0.51382 D114 1.69470 0.00253 0.00000 -0.01651 -0.01727 1.67744 D115 -2.51918 0.00070 0.00000 -0.03228 -0.03289 -2.55206 Item Value Threshold Converged? Maximum Force 0.016389 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.204642 0.001800 NO RMS Displacement 0.039590 0.001200 NO Predicted change in Energy=-2.989242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209523 -0.861920 0.647486 2 6 0 -2.190855 -0.761410 -0.749648 3 6 0 -1.295545 0.131569 -1.332727 4 6 0 -1.377815 -0.013220 1.378109 5 1 0 -2.742691 -1.693313 1.129762 6 1 0 -2.740178 -1.485069 -1.369274 7 1 0 -1.098810 0.106047 -2.417269 8 1 0 -1.245013 -0.159080 2.462351 9 6 0 1.453594 -0.287502 -1.263872 10 6 0 0.381207 -1.125636 -0.670519 11 6 0 0.435899 -0.964944 0.733838 12 6 0 1.496826 0.049838 1.005448 13 8 0 2.117678 0.391045 -0.216374 14 1 0 -0.009546 -1.998101 -1.198291 15 1 0 0.242143 -1.751644 1.469597 16 8 0 1.915833 0.623348 1.997956 17 8 0 1.857669 -0.055422 -2.392120 18 6 0 -1.138161 1.363879 0.864344 19 1 0 -0.256875 1.828453 1.383514 20 1 0 -2.040057 1.981604 1.134275 21 6 0 -0.940718 1.405801 -0.645438 22 1 0 0.124375 1.682522 -0.871242 23 1 0 -1.576205 2.226159 -1.079904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400869 0.000000 3 C 2.396585 1.392471 0.000000 4 C 1.394933 2.397535 2.715946 0.000000 5 H 1.099124 2.169135 3.389436 2.178824 0.000000 6 H 2.176518 1.099715 2.168368 3.401541 2.507698 7 H 3.400495 2.173938 1.102537 3.807488 4.303658 8 H 2.172095 3.402110 3.806526 1.102040 2.524421 9 C 4.171531 3.710933 2.781749 3.882290 5.031361 10 C 2.918658 2.598928 2.197858 2.920360 3.649933 11 C 2.648835 3.023573 2.910486 2.147190 3.284922 12 C 3.833596 4.163829 3.642948 2.899381 4.585578 13 O 4.587030 4.491769 3.600508 3.863195 5.457088 14 H 3.088317 2.547311 2.491458 3.528421 3.603166 15 H 2.734619 3.438763 3.709985 2.377972 3.004684 16 O 4.587848 5.131449 4.652767 3.411385 5.274706 17 O 5.141176 4.425684 3.331672 4.968377 6.020769 18 C 2.479722 2.868796 2.523981 1.489224 3.462858 19 H 3.404802 3.872732 3.366929 2.155990 4.318160 20 H 2.889863 3.331071 3.172227 2.115973 3.741488 21 C 2.902425 2.504098 1.490615 2.509863 4.000368 22 H 3.771975 3.368662 2.152811 3.192443 4.860077 23 H 3.594606 3.067969 2.128378 3.331066 4.648179 6 7 8 9 10 6 H 0.000000 7 H 2.514763 0.000000 8 H 4.321471 4.889004 0.000000 9 C 4.362683 2.828422 4.602576 0.000000 10 C 3.218772 2.599737 3.659739 1.484773 0.000000 11 C 3.844616 3.664946 2.542172 2.342110 1.414578 12 C 5.093863 4.295984 3.111895 2.294663 2.331353 13 O 5.333643 3.907807 4.334269 1.413749 2.349872 14 H 2.783664 2.664553 4.278864 2.251939 1.091984 15 H 4.126074 4.511862 2.394463 3.329140 2.234126 16 O 6.120629 5.371209 3.289195 3.418017 3.540449 17 O 4.922429 2.960992 5.762228 1.220689 2.507829 18 C 3.958789 3.514638 2.210078 3.738123 3.295750 19 H 4.972329 4.256934 2.467913 3.796264 3.654154 20 H 4.333099 4.125182 2.641668 4.806824 4.332983 21 C 3.481253 2.203121 3.492821 2.997077 2.855921 22 H 4.299690 2.524214 4.047167 2.408730 2.827013 23 H 3.900228 2.551730 4.283296 3.941068 3.903023 11 12 13 14 15 11 C 0.000000 12 C 1.493023 0.000000 13 O 2.360082 1.412348 0.000000 14 H 2.235835 3.364472 3.346231 0.000000 15 H 1.094431 2.243880 3.309266 2.691043 0.000000 16 O 2.512145 1.220473 2.235613 4.560162 2.953132 17 O 3.552503 3.418297 2.236249 2.947155 4.516630 18 C 2.813915 2.947842 3.565789 4.102579 3.460933 19 H 2.950437 2.526237 3.203792 4.622705 3.615732 20 H 3.869478 4.032103 4.651977 5.040029 4.388396 21 C 3.068861 3.241246 3.250787 3.572013 3.980199 22 H 3.111657 2.840993 2.463741 3.697551 4.157750 23 H 4.185853 4.304484 4.214036 4.506973 5.062535 16 17 18 19 20 16 O 0.000000 17 O 4.442621 0.000000 18 C 3.340710 4.646932 0.000000 19 H 2.559390 4.719713 1.123402 0.000000 20 H 4.270816 5.637128 1.125994 1.807018 0.000000 21 C 3.969842 3.607914 1.523215 2.182411 2.169671 22 H 3.544498 2.887530 2.169745 2.291412 2.965858 23 H 4.923064 4.326548 2.171522 2.822628 2.275424 21 22 23 21 C 0.000000 22 H 1.123382 0.000000 23 H 1.124985 1.797513 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 -2.370678 0.230716 0.797878 2 6 0 -2.150558 -1.110724 0.459469 3 6 0 -1.130350 -1.402502 -0.442205 4 6 0 -1.599934 1.203589 0.161236 5 1 0 -3.015154 0.481455 1.652192 6 1 0 -2.650234 -1.916688 1.016351 7 1 0 -0.785592 -2.439561 -0.587940 8 1 0 -1.629271 2.250932 0.502855 9 6 0 1.551832 -1.062668 0.212428 10 6 0 0.358475 -0.773354 1.047142 11 6 0 0.225559 0.632119 1.136643 12 6 0 1.297103 1.216898 0.277025 13 8 0 2.102305 0.166801 -0.216608 14 1 0 -0.006296 -1.496784 1.779276 15 1 0 -0.116274 1.181262 2.019463 16 8 0 1.606744 2.342453 -0.079067 17 8 0 2.123122 -2.068986 -0.176201 18 6 0 -1.208310 0.984469 -1.258766 19 1 0 -0.382066 1.687371 -1.550794 20 1 0 -2.100311 1.245828 -1.894289 21 6 0 -0.799255 -0.454784 -1.544086 22 1 0 0.301660 -0.489144 -1.764974 23 1 0 -1.317141 -0.809364 -2.477712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221073 0.8808965 0.6744718 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 470.5394258981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.016573 -0.000242 0.006157 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483176168769E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.000912693 -0.000430198 -0.004145909 2 6 -0.000034354 -0.000353538 0.003430042 3 6 0.000391008 0.000545644 0.000909380 4 6 -0.000971237 -0.000060830 -0.000058495 5 1 -0.000273144 0.000581773 0.000655240 6 1 -0.000010800 -0.000252666 0.000499793 7 1 -0.000071009 -0.000577267 0.000139200 8 1 0.000089663 0.000183769 -0.000079590 9 6 0.000158519 0.002031637 0.006130503 10 6 0.000247907 0.001607334 0.002452501 11 6 0.002412233 -0.001592244 -0.003159060 12 6 -0.000359820 -0.001793946 -0.005332020 13 8 -0.000395979 0.001864839 0.000151681 14 1 0.000560347 0.000320615 -0.000245704 15 1 -0.000932714 0.000497644 -0.000310861 16 8 0.000126900 -0.001554072 -0.000889510 17 8 -0.000534618 -0.001256107 0.001520778 18 6 0.000006684 -0.000150578 -0.001528539 19 1 0.000040777 -0.000204649 -0.000350099 20 1 0.000383070 0.000465948 0.000511307 21 6 0.000182569 0.000030389 0.001155558 22 1 0.000637173 0.000597095 -0.001331760 23 1 -0.000740479 -0.000500591 -0.000124435 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130503 RMS 0.001498858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005942851 RMS 0.000774773 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05921 -0.00477 0.00387 0.00593 0.00815 Eigenvalues --- 0.01017 0.01197 0.01489 0.01564 0.01814 Eigenvalues --- 0.01911 0.02095 0.02342 0.02465 0.02544 Eigenvalues --- 0.02692 0.02887 0.03168 0.03278 0.03567 Eigenvalues --- 0.03664 0.03889 0.04058 0.04221 0.04246 Eigenvalues --- 0.04485 0.05193 0.05447 0.05655 0.06464 Eigenvalues --- 0.06834 0.07353 0.07703 0.08855 0.09319 Eigenvalues --- 0.10029 0.10714 0.11662 0.12964 0.17227 Eigenvalues --- 0.20584 0.29656 0.30131 0.34082 0.36820 Eigenvalues --- 0.37797 0.39561 0.39865 0.40183 0.40338 Eigenvalues --- 0.40699 0.41270 0.41599 0.41805 0.43160 Eigenvalues --- 0.49469 0.54608 0.60969 0.64685 0.70428 Eigenvalues --- 0.78786 1.61054 1.62383 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D21 D38 1 -0.43830 -0.40916 0.17136 -0.16970 0.16899 D36 D3 D52 D37 D53 1 0.16853 -0.16815 -0.16691 0.16386 -0.16185 RFO step: Lambda0=2.163745687D-06 Lambda=-6.41324282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05618888 RMS(Int)= 0.00217280 Iteration 2 RMS(Cart)= 0.00232727 RMS(Int)= 0.00087000 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00086999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64726 -0.00349 0.00000 -0.03213 -0.03060 2.61666 R2 2.63604 0.00015 0.00000 0.00439 0.00544 2.64148 R3 2.07704 -0.00002 0.00000 0.00044 0.00044 2.07748 R4 5.00557 0.00043 0.00000 0.01099 0.01075 5.01632 R5 2.63139 0.00048 0.00000 0.00926 0.01057 2.64196 R6 2.07816 -0.00011 0.00000 0.00047 0.00047 2.07863 R7 4.91126 0.00012 0.00000 0.01696 0.01669 4.92795 R8 2.08349 -0.00014 0.00000 -0.00101 -0.00101 2.08249 R9 4.15335 -0.00018 0.00000 -0.04211 -0.04434 4.10901 R10 2.81685 -0.00043 0.00000 0.00434 0.00450 2.82135 R11 2.08255 -0.00009 0.00000 -0.00106 -0.00106 2.08149 R12 4.05760 0.00093 0.00000 0.02517 0.02438 4.08198 R13 2.81423 0.00035 0.00000 0.00515 0.00522 2.81944 R14 2.80581 -0.00102 0.00000 -0.00032 -0.00068 2.80514 R15 2.67160 -0.00251 0.00000 -0.01804 -0.01709 2.65451 R16 2.30677 -0.00182 0.00000 0.00129 0.00129 2.30806 R17 4.55184 -0.00043 0.00000 -0.03648 -0.03490 4.51694 R18 2.67317 -0.00594 0.00000 -0.01890 -0.02091 2.65226 R19 2.06355 -0.00034 0.00000 -0.00040 -0.00040 2.06315 R20 2.82141 -0.00202 0.00000 -0.01008 -0.01091 2.81050 R21 2.06817 -0.00040 0.00000 -0.00364 -0.00364 2.06453 R22 2.66895 -0.00290 0.00000 -0.01065 -0.01047 2.65849 R23 2.30636 -0.00141 0.00000 0.00189 0.00189 2.30825 R24 2.12292 -0.00021 0.00000 -0.00008 -0.00008 2.12284 R25 2.12782 0.00007 0.00000 0.00105 0.00105 2.12887 R26 2.87846 -0.00179 0.00000 -0.00164 -0.00186 2.87660 R27 2.12288 0.00076 0.00000 0.00835 0.00987 2.13276 R28 2.12591 0.00010 0.00000 0.00180 0.00180 2.12772 A1 2.06096 -0.00032 0.00000 -0.00463 -0.00512 2.05584 A2 2.09249 0.00051 0.00000 0.01788 0.01819 2.11068 A3 1.59279 -0.00058 0.00000 -0.01523 -0.01648 1.57632 A4 2.11720 -0.00021 0.00000 -0.01215 -0.01205 2.10516 A5 2.02721 0.00008 0.00000 0.00891 0.01004 2.03725 A6 2.06258 0.00022 0.00000 0.00979 0.00881 2.07139 A7 2.10374 -0.00020 0.00000 -0.00306 -0.00289 2.10085 A8 1.54356 0.00012 0.00000 0.02598 0.02497 1.56853 A9 2.10277 -0.00003 0.00000 -0.00449 -0.00385 2.09892 A10 2.00345 0.00008 0.00000 0.00835 0.00916 2.01261 A11 2.10806 -0.00008 0.00000 -0.00578 -0.00594 2.10212 A12 2.10387 0.00023 0.00000 -0.00732 -0.00731 2.09656 A13 1.71834 -0.00005 0.00000 -0.00785 -0.00735 1.71099 A14 2.01625 -0.00017 0.00000 0.00469 0.00484 2.02109 A15 1.74006 0.00011 0.00000 0.00927 0.00750 1.74756 A16 2.10207 -0.00002 0.00000 0.00228 0.00224 2.10432 A17 2.06902 0.00030 0.00000 0.00530 0.00581 2.07482 A18 1.70596 0.00024 0.00000 -0.00304 -0.00203 1.70393 A19 2.02908 -0.00028 0.00000 -0.00375 -0.00392 2.02517 A20 1.74206 -0.00002 0.00000 0.00047 -0.00128 1.74077 A21 1.89031 0.00180 0.00000 0.03164 0.02970 1.92001 A22 2.36852 -0.00134 0.00000 -0.04016 -0.03913 2.32939 A23 1.56877 0.00052 0.00000 0.04053 0.03721 1.60597 A24 2.02426 -0.00046 0.00000 0.00886 0.00947 2.03373 A25 1.31387 0.00064 0.00000 0.05873 0.05970 1.37357 A26 1.74958 -0.00042 0.00000 -0.05273 -0.05222 1.69736 A27 2.24403 0.00035 0.00000 0.01834 0.01644 2.26046 A28 1.62339 0.00013 0.00000 -0.02021 -0.02060 1.60279 A29 1.31100 -0.00012 0.00000 0.02300 0.02410 1.33510 A30 1.67872 0.00025 0.00000 0.01713 0.01752 1.69623 A31 1.83759 0.00033 0.00000 0.02160 0.02054 1.85813 A32 1.60921 -0.00019 0.00000 -0.01894 -0.01866 1.59055 A33 1.88041 -0.00036 0.00000 -0.01584 -0.01511 1.86530 A34 2.11334 0.00026 0.00000 0.00137 0.00095 2.11429 A35 2.19496 -0.00004 0.00000 0.00695 0.00673 2.20169 A36 1.50419 0.00039 0.00000 0.02473 0.02433 1.52851 A37 2.33114 0.00029 0.00000 -0.01572 -0.01649 2.31464 A38 1.44352 -0.00030 0.00000 -0.03781 -0.03719 1.40633 A39 1.89186 0.00029 0.00000 -0.00410 -0.00525 1.88661 A40 1.81768 0.00033 0.00000 -0.02959 -0.02932 1.78836 A41 1.53814 -0.00025 0.00000 -0.00491 -0.00440 1.53374 A42 1.86010 -0.00062 0.00000 -0.00402 -0.00393 1.85617 A43 2.18820 0.00016 0.00000 0.01407 0.01389 2.20209 A44 2.08526 0.00031 0.00000 0.01190 0.01133 2.09659 A45 1.89567 0.00250 0.00000 0.02862 0.02679 1.92246 A46 2.36212 -0.00146 0.00000 -0.02957 -0.02870 2.33342 A47 2.02536 -0.00104 0.00000 0.00105 0.00193 2.02729 A48 1.89499 -0.00328 0.00000 -0.03504 -0.03515 1.85983 A49 1.92753 0.00043 0.00000 0.00066 0.00066 1.92820 A50 1.87098 -0.00013 0.00000 -0.00457 -0.00391 1.86708 A51 1.96953 -0.00028 0.00000 0.00965 0.00840 1.97793 A52 1.86575 -0.00018 0.00000 -0.01024 -0.01042 1.85533 A53 1.92303 -0.00031 0.00000 -0.00680 -0.00638 1.91666 A54 1.90322 0.00049 0.00000 0.01049 0.01079 1.91402 A55 1.98518 -0.00032 0.00000 -0.00833 -0.00872 1.97646 A56 1.92152 0.00020 0.00000 0.00854 0.00784 1.92936 A57 1.88686 -0.00024 0.00000 -0.01770 -0.01757 1.86929 A58 1.90594 0.00000 0.00000 0.00351 0.00395 1.90990 A59 1.90672 0.00033 0.00000 0.01199 0.01193 1.91864 A60 1.85284 0.00005 0.00000 0.00263 0.00317 1.85601 A61 1.93318 -0.00048 0.00000 -0.02745 -0.03028 1.90290 D1 0.05533 -0.00014 0.00000 -0.02886 -0.02870 0.02663 D2 3.01816 -0.00017 0.00000 -0.01519 -0.01549 3.00268 D3 0.95705 -0.00029 0.00000 -0.04129 -0.04216 0.91489 D4 -2.91907 -0.00005 0.00000 -0.03494 -0.03443 -2.95349 D5 0.04376 -0.00008 0.00000 -0.02127 -0.02121 0.02255 D6 -2.01735 -0.00020 0.00000 -0.04737 -0.04788 -2.06523 D7 -0.80010 -0.00015 0.00000 -0.02786 -0.02681 -0.82691 D8 2.16273 -0.00018 0.00000 -0.01419 -0.01359 2.14914 D9 0.10162 -0.00030 0.00000 -0.04029 -0.04026 0.06135 D10 -2.97895 0.00022 0.00000 0.01996 0.02036 -2.95859 D11 0.60481 0.00028 0.00000 0.01121 0.01074 0.61556 D12 -0.00704 0.00019 0.00000 0.02916 0.02910 0.02207 D13 -2.70646 0.00026 0.00000 0.02041 0.01949 -2.68697 D14 -0.18782 0.00014 0.00000 0.07328 0.07354 -0.11428 D15 1.72049 -0.00028 0.00000 0.08784 0.08718 1.80767 D16 -2.39398 0.00000 0.00000 0.05732 0.05812 -2.33587 D17 1.98476 0.00041 0.00000 0.08818 0.08842 2.07318 D18 -2.39011 0.00000 0.00000 0.10274 0.10205 -2.28806 D19 -0.22140 0.00027 0.00000 0.07222 0.07299 -0.14841 D20 2.92810 -0.00018 0.00000 0.01409 0.01369 2.94179 D21 -0.57934 -0.00028 0.00000 -0.01190 -0.01113 -0.59047 D22 -0.03483 -0.00013 0.00000 0.00028 0.00039 -0.03444 D23 2.74092 -0.00023 0.00000 -0.02571 -0.02443 2.71649 D24 -2.20911 0.00034 0.00000 0.10661 0.10741 -2.10170 D25 -0.19133 0.00012 0.00000 0.07489 0.07505 -0.11629 D26 2.01245 0.00005 0.00000 0.08503 0.08464 2.09709 D27 1.92419 0.00048 0.00000 0.09396 0.09427 2.01846 D28 -2.34122 0.00026 0.00000 0.06224 0.06191 -2.27931 D29 -0.13744 0.00019 0.00000 0.07238 0.07151 -0.06593 D30 1.00792 0.00055 0.00000 0.08866 0.08802 1.09595 D31 2.93344 0.00031 0.00000 0.08225 0.08271 3.01614 D32 -1.11428 0.00028 0.00000 0.08822 0.08810 -1.02617 D33 -1.04912 0.00071 0.00000 0.08349 0.08304 -0.96608 D34 0.87639 0.00047 0.00000 0.07708 0.07773 0.95412 D35 3.11186 0.00044 0.00000 0.08305 0.08312 -3.08820 D36 0.41749 0.00021 0.00000 0.06419 0.06344 0.48093 D37 2.56293 0.00014 0.00000 0.06927 0.06824 2.63117 D38 -1.70336 0.00017 0.00000 0.06705 0.06629 -1.63707 D39 -3.07163 0.00012 0.00000 0.03756 0.03770 -3.03392 D40 -0.92619 0.00005 0.00000 0.04264 0.04251 -0.88368 D41 1.09071 0.00008 0.00000 0.04043 0.04056 1.13127 D42 -1.25139 0.00008 0.00000 0.03491 0.03477 -1.21662 D43 0.89405 0.00001 0.00000 0.04000 0.03958 0.93363 D44 2.91095 0.00004 0.00000 0.03778 0.03762 2.94857 D45 2.95452 0.00028 0.00000 0.07761 0.07735 3.03186 D46 -1.35304 -0.00014 0.00000 0.05744 0.05750 -1.29554 D47 0.74078 0.00015 0.00000 0.06526 0.06523 0.80600 D48 -1.26105 0.00005 0.00000 0.07299 0.07239 -1.18866 D49 0.71458 -0.00037 0.00000 0.05282 0.05254 0.76713 D50 2.80840 -0.00008 0.00000 0.06064 0.06027 2.86867 D51 -2.87715 0.00011 0.00000 0.04605 0.04684 -2.83031 D52 1.37952 0.00017 0.00000 0.06048 0.06106 1.44058 D53 -0.71615 -0.00018 0.00000 0.04470 0.04515 -0.67100 D54 0.68839 0.00012 0.00000 0.03627 0.03625 0.72464 D55 -1.33812 0.00018 0.00000 0.05070 0.05047 -1.28765 D56 2.84939 -0.00017 0.00000 0.03493 0.03456 2.88395 D57 -1.12251 -0.00007 0.00000 0.04064 0.04045 -1.08206 D58 3.13416 -0.00001 0.00000 0.05506 0.05467 -3.09435 D59 1.03849 -0.00036 0.00000 0.03929 0.03876 1.07724 D60 1.87782 -0.00013 0.00000 -0.05213 -0.05323 1.82459 D61 1.86447 0.00018 0.00000 0.00646 0.00568 1.87015 D62 -0.02475 -0.00018 0.00000 -0.01961 -0.01934 -0.04410 D63 -2.73726 0.00016 0.00000 -0.00506 -0.00537 -2.74263 D64 -1.24745 -0.00039 0.00000 -0.08066 -0.08131 -1.32876 D65 -1.26080 -0.00008 0.00000 -0.02207 -0.02240 -1.28320 D66 3.13316 -0.00045 0.00000 -0.04814 -0.04742 3.08574 D67 0.42065 -0.00010 0.00000 -0.03359 -0.03344 0.38721 D68 0.57868 -0.00081 0.00000 -0.12520 -0.12777 0.45091 D69 0.56533 -0.00050 0.00000 -0.06661 -0.06885 0.49648 D70 -1.32390 -0.00087 0.00000 -0.09267 -0.09387 -1.41777 D71 2.24678 -0.00052 0.00000 -0.07813 -0.07990 2.16688 D72 -0.02560 0.00047 0.00000 0.06066 0.05951 0.03392 D73 3.10332 0.00066 0.00000 0.08224 0.08173 -3.09814 D74 1.45595 0.00073 0.00000 0.11658 0.11417 1.57011 D75 -0.26079 0.00080 0.00000 0.13110 0.13075 -0.13004 D76 -2.16291 -0.00086 0.00000 0.11498 0.11292 -2.04999 D77 2.12395 -0.00053 0.00000 0.09024 0.08991 2.21385 D78 0.10093 -0.00021 0.00000 -0.04070 -0.04032 0.06061 D79 -0.29904 -0.00031 0.00000 -0.06959 -0.06824 -0.36729 D80 -2.24637 -0.00053 0.00000 -0.03190 -0.03067 -2.27705 D81 1.46691 -0.00033 0.00000 -0.07255 -0.07162 1.39529 D82 0.63224 -0.00016 0.00000 -0.05751 -0.05865 0.57358 D83 0.23226 -0.00026 0.00000 -0.08640 -0.08658 0.14569 D84 -1.71507 -0.00048 0.00000 -0.04871 -0.04901 -1.76408 D85 1.99822 -0.00028 0.00000 -0.08935 -0.08996 1.90826 D86 2.40916 0.00012 0.00000 -0.03576 -0.03685 2.37231 D87 2.00918 0.00001 0.00000 -0.06465 -0.06477 1.94441 D88 0.06185 -0.00020 0.00000 -0.02696 -0.02720 0.03465 D89 -2.50804 -0.00001 0.00000 -0.06761 -0.06815 -2.57620 D90 -1.18701 -0.00016 0.00000 -0.05334 -0.05397 -1.24099 D91 -1.58699 -0.00026 0.00000 -0.08223 -0.08190 -1.66889 D92 2.74887 -0.00048 0.00000 -0.04454 -0.04433 2.70453 D93 0.17897 -0.00028 0.00000 -0.08519 -0.08528 0.09369 D94 -1.83820 0.00024 0.00000 0.03819 0.04040 -1.79781 D95 1.29420 0.00037 0.00000 0.05310 0.05399 1.34819 D96 -2.07730 0.00010 0.00000 0.08195 0.08363 -1.99367 D97 1.05510 0.00023 0.00000 0.09686 0.09723 1.15233 D98 -0.07903 0.00031 0.00000 0.06262 0.06370 -0.01533 D99 3.05337 0.00045 0.00000 0.07753 0.07729 3.13067 D100 2.53113 0.00010 0.00000 0.10168 0.10308 2.63421 D101 -0.61966 0.00023 0.00000 0.11658 0.11668 -0.50298 D102 0.06416 -0.00055 0.00000 -0.07679 -0.07610 -0.01195 D103 -3.07025 -0.00064 0.00000 -0.08824 -0.08684 3.12610 D104 0.20415 -0.00026 0.00000 -0.07970 -0.07927 0.12488 D105 -1.94980 -0.00030 0.00000 -0.08757 -0.08626 -2.03606 D106 2.31391 -0.00055 0.00000 -0.09932 -0.09904 2.21487 D107 2.36763 -0.00014 0.00000 -0.07696 -0.07714 2.29049 D108 0.21367 -0.00018 0.00000 -0.08483 -0.08413 0.12954 D109 -1.80580 -0.00043 0.00000 -0.09658 -0.09691 -1.90271 D110 -1.87290 -0.00025 0.00000 -0.08709 -0.08712 -1.96002 D111 2.25633 -0.00029 0.00000 -0.09497 -0.09411 2.16222 D112 0.23686 -0.00054 0.00000 -0.10671 -0.10689 0.12997 D113 -0.51382 -0.00042 0.00000 -0.08011 -0.08035 -0.59417 D114 1.67744 -0.00069 0.00000 -0.08234 -0.08322 1.59421 D115 -2.55206 -0.00026 0.00000 -0.06502 -0.06535 -2.61741 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.329375 0.001800 NO RMS Displacement 0.055979 0.001200 NO Predicted change in Energy=-3.927891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217981 -0.846381 0.663466 2 6 0 -2.194627 -0.784790 -0.719641 3 6 0 -1.302606 0.097062 -1.337071 4 6 0 -1.364268 0.006965 1.368346 5 1 0 -2.769997 -1.641617 1.184483 6 1 0 -2.748567 -1.522574 -1.318596 7 1 0 -1.122283 0.039747 -2.422710 8 1 0 -1.216758 -0.118674 2.452649 9 6 0 1.459953 -0.202565 -1.204423 10 6 0 0.394334 -1.095278 -0.683839 11 6 0 0.431528 -1.000780 0.715997 12 6 0 1.491805 -0.009674 1.040710 13 8 0 2.090729 0.463903 -0.140870 14 1 0 0.042812 -1.951839 -1.262371 15 1 0 0.191806 -1.798689 1.422706 16 8 0 1.926520 0.449051 2.085980 17 8 0 1.878095 0.041475 -2.325741 18 6 0 -1.099617 1.371144 0.825212 19 1 0 -0.177653 1.808945 1.294518 20 1 0 -1.958852 2.025290 1.146018 21 6 0 -0.970949 1.401658 -0.691264 22 1 0 0.071623 1.729366 -0.973053 23 1 0 -1.671811 2.171257 -1.120506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384675 0.000000 3 C 2.393772 1.398065 0.000000 4 C 1.397812 2.382449 2.707619 0.000000 5 H 1.099355 2.165846 3.396244 2.174328 0.000000 6 H 2.160400 1.099964 2.171259 3.387540 2.505999 7 H 3.392677 2.174909 1.102004 3.798912 4.307411 8 H 2.175587 3.385759 3.796826 1.101480 2.517966 9 C 4.175009 3.732285 2.781924 3.826129 5.066578 10 C 2.949809 2.607759 2.174394 2.918747 3.715119 11 C 2.654523 3.000733 2.903026 2.160091 3.298471 12 C 3.821636 4.158055 3.670690 2.874852 4.565837 13 O 4.574798 4.500943 3.616654 3.797832 5.460442 14 H 3.168922 2.581220 2.452290 3.568957 3.741019 15 H 2.700076 3.363437 3.666539 2.384263 2.975517 16 O 4.569307 5.135925 4.718943 3.397017 5.219278 17 O 5.147959 4.455260 3.331279 4.915322 6.062939 18 C 2.488838 2.869437 2.517927 1.491985 3.463521 19 H 3.407626 3.853891 3.334864 2.158851 4.317260 20 H 2.923439 3.381246 3.211612 2.115797 3.755748 21 C 2.905866 2.505743 1.492995 2.518305 4.002065 22 H 3.815095 3.394273 2.164585 3.242005 4.908492 23 H 3.547816 3.028571 2.117900 3.312571 4.588790 6 7 8 9 10 6 H 0.000000 7 H 2.510919 0.000000 8 H 4.305770 4.878847 0.000000 9 C 4.412154 2.865463 4.532769 0.000000 10 C 3.234707 2.571396 3.658816 1.484414 0.000000 11 C 3.811146 3.653560 2.551650 2.320090 1.403515 12 C 5.082907 4.339490 3.056431 2.253629 2.314530 13 O 5.362081 3.963602 4.243254 1.404707 2.367195 14 H 2.824753 2.582682 4.329940 2.252022 1.091771 15 H 4.029488 4.460258 2.422248 3.325299 2.230099 16 O 6.110227 5.458114 3.215113 3.386597 3.521994 17 O 4.986642 3.001945 5.695330 1.221374 2.487890 18 C 3.960878 3.510289 2.209486 3.625931 3.254591 19 H 4.953481 4.223762 2.477241 3.601753 3.560277 20 H 4.391504 4.168699 2.618123 4.709155 4.315531 21 C 3.479167 2.208078 3.500860 2.957389 2.845829 22 H 4.318331 2.526208 4.100074 2.390261 2.857691 23 H 3.852665 2.557548 4.268289 3.930651 3.889715 11 12 13 14 15 11 C 0.000000 12 C 1.487252 0.000000 13 O 2.373281 1.406810 0.000000 14 H 2.229249 3.343017 3.359692 0.000000 15 H 1.092503 2.244213 3.342155 2.693565 0.000000 16 O 2.492762 1.221472 2.232945 4.530350 2.915732 17 O 3.525765 3.388927 2.235469 2.910725 4.503402 18 C 2.825306 2.944243 3.454665 4.087219 3.474567 19 H 2.932634 2.481710 3.002505 4.552996 3.628768 20 H 3.880198 4.007394 4.526933 5.062070 4.395988 21 C 3.117536 3.325169 3.249029 3.549622 4.007879 22 H 3.230498 3.016027 2.524027 3.692669 4.266295 23 H 4.225943 4.408603 4.246346 4.467659 5.069662 16 17 18 19 20 16 O 0.000000 17 O 4.430772 0.000000 18 C 3.405480 4.534677 0.000000 19 H 2.627407 4.522867 1.123359 0.000000 20 H 4.296996 5.541733 1.126547 1.800424 0.000000 21 C 4.125030 3.555090 1.522231 2.176817 2.177263 22 H 3.799675 2.818171 2.175748 2.282618 2.949722 23 H 5.118157 4.311659 2.180231 2.862886 2.289286 21 22 23 21 C 0.000000 22 H 1.128607 0.000000 23 H 1.125939 1.804598 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 -2.363896 0.407865 0.753675 2 6 0 -2.213258 -0.953481 0.550285 3 6 0 -1.210239 -1.395319 -0.317653 4 6 0 -1.518645 1.269600 0.048804 5 1 0 -3.014448 0.791305 1.552635 6 1 0 -2.762000 -1.673241 1.175385 7 1 0 -0.938451 -2.462454 -0.359713 8 1 0 -1.477407 2.341709 0.298082 9 6 0 1.501740 -1.073446 0.212128 10 6 0 0.334102 -0.742794 1.066982 11 6 0 0.253066 0.657292 1.122169 12 6 0 1.347045 1.174410 0.257462 13 8 0 2.080471 0.104856 -0.287750 14 1 0 -0.023664 -1.439078 1.828005 15 1 0 -0.103918 1.249656 1.967882 16 8 0 1.718050 2.295749 -0.053902 17 8 0 2.034104 -2.123334 -0.113567 18 6 0 -1.111782 0.903930 -1.339276 19 1 0 -0.206859 1.491869 -1.651329 20 1 0 -1.948219 1.224520 -2.022435 21 6 0 -0.846813 -0.584439 -1.517415 22 1 0 0.237090 -0.742920 -1.789062 23 1 0 -1.451040 -0.981225 -2.380670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267764 0.8820251 0.6777580 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 471.0096819760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 0.025584 0.000760 0.021063 Ang= 3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491123824840E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.001209103 0.001013112 0.011636112 2 6 -0.000588628 0.001185156 -0.013080788 3 6 0.001116093 -0.000547792 0.002276410 4 6 0.001121151 0.001769895 -0.000618967 5 1 -0.000218979 -0.000150477 -0.000043088 6 1 0.000051842 -0.000286953 -0.000513553 7 1 0.000034599 -0.000114988 -0.000033765 8 1 -0.000054111 0.000086048 0.000170167 9 6 0.001532999 -0.001198112 -0.012909156 10 6 -0.003127864 0.000517905 -0.006053798 11 6 -0.001937278 -0.000679291 0.006729737 12 6 0.001920461 0.002566222 0.012583901 13 8 -0.001844358 -0.001983895 0.001055777 14 1 0.000896450 -0.000293274 -0.000809987 15 1 0.000172299 -0.000624674 0.000417289 16 8 0.000867398 0.000678281 -0.000391428 17 8 0.000955400 0.001648048 -0.000166141 18 6 -0.000247425 -0.000606097 0.000350489 19 1 0.000404931 -0.000560285 0.000283389 20 1 0.000197089 0.000137419 -0.000765830 21 6 0.000332308 -0.001979258 -0.000971715 22 1 -0.002987752 -0.000728648 -0.000432365 23 1 0.000194274 0.000151659 0.001287310 ------------------------------------------------------------------- Cartesian Forces: Max 0.013080788 RMS 0.003387292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012351423 RMS 0.001576765 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05926 0.00021 0.00390 0.00628 0.00819 Eigenvalues --- 0.01027 0.01201 0.01490 0.01565 0.01818 Eigenvalues --- 0.01910 0.02100 0.02347 0.02471 0.02550 Eigenvalues --- 0.02701 0.02895 0.03159 0.03285 0.03568 Eigenvalues --- 0.03671 0.03895 0.04068 0.04225 0.04248 Eigenvalues --- 0.04492 0.05211 0.05456 0.05661 0.06476 Eigenvalues --- 0.06839 0.07370 0.07744 0.08909 0.09377 Eigenvalues --- 0.10084 0.10967 0.11681 0.13000 0.17486 Eigenvalues --- 0.20554 0.29699 0.30051 0.34271 0.36909 Eigenvalues --- 0.37896 0.39572 0.39866 0.40190 0.40344 Eigenvalues --- 0.40701 0.41290 0.41592 0.41830 0.43168 Eigenvalues --- 0.49618 0.54838 0.61609 0.64768 0.70524 Eigenvalues --- 0.78910 1.61066 1.62364 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D38 D36 1 -0.43872 -0.41136 0.17014 0.16999 0.16887 D21 D3 D37 D52 D11 1 -0.16852 -0.16852 0.16595 -0.16536 0.16228 RFO step: Lambda0=3.374558624D-06 Lambda=-2.82630407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04948780 RMS(Int)= 0.00147487 Iteration 2 RMS(Cart)= 0.00154543 RMS(Int)= 0.00067114 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00067113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61666 0.01062 0.00000 0.03565 0.03641 2.65306 R2 2.64148 -0.00071 0.00000 -0.00335 -0.00263 2.63886 R3 2.07748 0.00020 0.00000 -0.00071 -0.00071 2.07677 R4 5.01632 0.00022 0.00000 -0.00296 -0.00333 5.01299 R5 2.64196 -0.00225 0.00000 -0.00234 -0.00130 2.64066 R6 2.07863 0.00045 0.00000 -0.00114 -0.00114 2.07749 R7 4.92795 0.00002 0.00000 0.03162 0.03107 4.95902 R8 2.08249 0.00004 0.00000 0.00123 0.00123 2.08371 R9 4.10901 -0.00046 0.00000 -0.03524 -0.03583 4.07318 R10 2.82135 -0.00130 0.00000 -0.00547 -0.00549 2.81586 R11 2.08149 0.00015 0.00000 0.00106 0.00106 2.08256 R12 4.08198 -0.00091 0.00000 0.03234 0.03220 4.11418 R13 2.81944 -0.00119 0.00000 -0.00658 -0.00594 2.81350 R14 2.80514 0.00242 0.00000 0.01081 0.01020 2.81534 R15 2.65451 0.00463 0.00000 0.02232 0.02287 2.67738 R16 2.30806 0.00081 0.00000 -0.00302 -0.00302 2.30504 R17 4.51694 -0.00015 0.00000 0.00925 0.00961 4.52654 R18 2.65226 0.01235 0.00000 0.01700 0.01588 2.66814 R19 2.06315 0.00037 0.00000 0.00192 0.00192 2.06507 R20 2.81050 0.00386 0.00000 -0.00312 -0.00378 2.80672 R21 2.06453 0.00069 0.00000 0.00053 0.00053 2.06506 R22 2.65849 0.00406 0.00000 0.01387 0.01369 2.67218 R23 2.30825 0.00023 0.00000 -0.00190 -0.00190 2.30634 R24 2.12284 0.00023 0.00000 0.00076 0.00076 2.12360 R25 2.12887 -0.00029 0.00000 -0.00079 -0.00079 2.12807 R26 2.87660 0.00134 0.00000 0.00343 0.00363 2.88023 R27 2.13276 -0.00224 0.00000 -0.01153 -0.01034 2.12242 R28 2.12772 -0.00051 0.00000 -0.00031 -0.00031 2.12740 A1 2.05584 -0.00040 0.00000 0.00376 0.00317 2.05901 A2 2.11068 -0.00044 0.00000 -0.00921 -0.00886 2.10182 A3 1.57632 0.00057 0.00000 -0.00744 -0.00843 1.56788 A4 2.10516 0.00087 0.00000 0.00518 0.00540 2.11055 A5 2.03725 0.00000 0.00000 -0.00140 -0.00094 2.03631 A6 2.07139 -0.00109 0.00000 -0.01423 -0.01458 2.05681 A7 2.10085 0.00055 0.00000 0.00380 0.00395 2.10480 A8 1.56853 -0.00022 0.00000 0.00867 0.00770 1.57624 A9 2.09892 0.00053 0.00000 0.00882 0.00893 2.10785 A10 2.01261 -0.00007 0.00000 -0.00081 -0.00007 2.01254 A11 2.10212 -0.00057 0.00000 -0.00241 -0.00241 2.09970 A12 2.09656 -0.00004 0.00000 -0.00411 -0.00389 2.09267 A13 1.71099 -0.00033 0.00000 -0.01434 -0.01376 1.69723 A14 2.02109 0.00047 0.00000 0.00056 0.00037 2.02147 A15 1.74756 -0.00011 0.00000 0.00086 -0.00011 1.74745 A16 2.10432 -0.00046 0.00000 -0.00199 -0.00229 2.10203 A17 2.07482 -0.00048 0.00000 0.01063 0.01090 2.08572 A18 1.70393 -0.00066 0.00000 -0.00385 -0.00312 1.70081 A19 2.02517 0.00092 0.00000 -0.00054 -0.00058 2.02459 A20 1.74077 -0.00001 0.00000 -0.00195 -0.00276 1.73801 A21 1.92001 -0.00370 0.00000 -0.03324 -0.03374 1.88627 A22 2.32939 0.00280 0.00000 0.02863 0.02844 2.35783 A23 1.60597 -0.00156 0.00000 0.00152 0.00020 1.60617 A24 2.03373 0.00090 0.00000 0.00461 0.00531 2.03904 A25 1.37357 -0.00019 0.00000 0.08164 0.08271 1.45628 A26 1.69736 0.00083 0.00000 -0.06886 -0.06682 1.63054 A27 2.26046 -0.00050 0.00000 0.01663 0.01605 2.27651 A28 1.60279 0.00014 0.00000 -0.01719 -0.01761 1.58517 A29 1.33510 0.00025 0.00000 0.01981 0.02019 1.35529 A30 1.69623 0.00001 0.00000 0.02360 0.02359 1.71982 A31 1.85813 -0.00051 0.00000 0.01338 0.01208 1.87021 A32 1.59055 0.00019 0.00000 -0.01167 -0.01132 1.57923 A33 1.86530 0.00039 0.00000 0.00998 0.01001 1.87532 A34 2.11429 -0.00069 0.00000 -0.01369 -0.01371 2.10057 A35 2.20169 0.00040 0.00000 -0.00740 -0.00737 2.19432 A36 1.52851 -0.00047 0.00000 0.02508 0.02452 1.55303 A37 2.31464 -0.00033 0.00000 -0.01721 -0.01857 2.29608 A38 1.40633 0.00044 0.00000 -0.03465 -0.03389 1.37244 A39 1.88661 -0.00103 0.00000 -0.00576 -0.00720 1.87941 A40 1.78836 -0.00039 0.00000 -0.03279 -0.03212 1.75624 A41 1.53374 0.00081 0.00000 0.00667 0.00721 1.54095 A42 1.85617 0.00100 0.00000 0.01559 0.01627 1.87245 A43 2.20209 0.00010 0.00000 -0.00241 -0.00251 2.19958 A44 2.09659 -0.00090 0.00000 0.00167 0.00079 2.09739 A45 1.92246 -0.00454 0.00000 -0.02816 -0.02909 1.89337 A46 2.33342 0.00359 0.00000 0.04536 0.04577 2.37919 A47 2.02729 0.00095 0.00000 -0.01726 -0.01682 2.01047 A48 1.85983 0.00686 0.00000 0.03643 0.03689 1.89673 A49 1.92820 -0.00075 0.00000 -0.00466 -0.00438 1.92381 A50 1.86708 0.00028 0.00000 0.00799 0.00830 1.87538 A51 1.97793 0.00084 0.00000 -0.00034 -0.00131 1.97662 A52 1.85533 0.00032 0.00000 0.00043 0.00030 1.85563 A53 1.91666 0.00035 0.00000 0.00744 0.00744 1.92410 A54 1.91402 -0.00108 0.00000 -0.01103 -0.01042 1.90360 A55 1.97646 0.00126 0.00000 0.00882 0.00797 1.98443 A56 1.92936 -0.00025 0.00000 0.00070 0.00034 1.92971 A57 1.86929 0.00036 0.00000 0.00683 0.00710 1.87639 A58 1.90990 -0.00039 0.00000 -0.00040 0.00009 1.90999 A59 1.91864 -0.00103 0.00000 -0.01895 -0.01847 1.90017 A60 1.85601 -0.00002 0.00000 0.00245 0.00242 1.85843 A61 1.90290 0.00136 0.00000 -0.01527 -0.01734 1.88556 D1 0.02663 0.00009 0.00000 -0.01426 -0.01414 0.01250 D2 3.00268 0.00012 0.00000 -0.02438 -0.02452 2.97816 D3 0.91489 0.00017 0.00000 -0.03050 -0.03100 0.88389 D4 -2.95349 -0.00019 0.00000 -0.01291 -0.01268 -2.96617 D5 0.02255 -0.00016 0.00000 -0.02304 -0.02306 -0.00051 D6 -2.06523 -0.00010 0.00000 -0.02915 -0.02954 -2.09477 D7 -0.82691 0.00004 0.00000 -0.02339 -0.02294 -0.84985 D8 2.14914 0.00007 0.00000 -0.03352 -0.03332 2.11581 D9 0.06135 0.00013 0.00000 -0.03963 -0.03981 0.02154 D10 -2.95859 -0.00042 0.00000 0.01674 0.01677 -2.94182 D11 0.61556 -0.00060 0.00000 -0.00424 -0.00467 0.61088 D12 0.02207 -0.00027 0.00000 0.01400 0.01392 0.03599 D13 -2.68697 -0.00045 0.00000 -0.00697 -0.00752 -2.69449 D14 -0.11428 0.00029 0.00000 0.07416 0.07422 -0.04005 D15 1.80767 0.00112 0.00000 0.11499 0.11430 1.92198 D16 -2.33587 0.00015 0.00000 0.07646 0.07702 -2.25885 D17 2.07318 0.00012 0.00000 0.05819 0.05831 2.13149 D18 -2.28806 0.00095 0.00000 0.09903 0.09840 -2.18966 D19 -0.14841 -0.00002 0.00000 0.06049 0.06111 -0.08730 D20 2.94179 0.00051 0.00000 0.00607 0.00591 2.94770 D21 -0.59047 0.00019 0.00000 -0.01139 -0.01106 -0.60152 D22 -0.03444 0.00047 0.00000 0.01667 0.01680 -0.01764 D23 2.71649 0.00016 0.00000 -0.00080 -0.00017 2.71632 D24 -2.10170 -0.00016 0.00000 0.07182 0.07211 -2.02960 D25 -0.11629 0.00029 0.00000 0.07624 0.07580 -0.04049 D26 2.09709 0.00064 0.00000 0.07053 0.07004 2.16713 D27 2.01846 -0.00065 0.00000 0.06277 0.06317 2.08162 D28 -2.27931 -0.00020 0.00000 0.06719 0.06686 -2.21246 D29 -0.06593 0.00015 0.00000 0.06148 0.06109 -0.00484 D30 1.09595 -0.00048 0.00000 0.04291 0.04286 1.13881 D31 3.01614 -0.00019 0.00000 0.06533 0.06565 3.08179 D32 -1.02617 0.00019 0.00000 0.05627 0.05633 -0.96984 D33 -0.96608 -0.00086 0.00000 0.04609 0.04626 -0.91982 D34 0.95412 -0.00057 0.00000 0.06852 0.06905 1.02317 D35 -3.08820 -0.00019 0.00000 0.05945 0.05974 -3.02846 D36 0.48093 0.00065 0.00000 0.06319 0.06303 0.54396 D37 2.63117 0.00086 0.00000 0.06963 0.06927 2.70045 D38 -1.63707 0.00091 0.00000 0.07674 0.07635 -1.56073 D39 -3.03392 0.00013 0.00000 0.04592 0.04624 -2.98768 D40 -0.88368 0.00034 0.00000 0.05235 0.05249 -0.83119 D41 1.13127 0.00039 0.00000 0.05947 0.05956 1.19082 D42 -1.21662 -0.00017 0.00000 0.03003 0.03045 -1.18617 D43 0.93363 0.00005 0.00000 0.03647 0.03670 0.97032 D44 2.94857 0.00009 0.00000 0.04358 0.04377 2.99234 D45 3.03186 0.00034 0.00000 0.07178 0.07142 3.10329 D46 -1.29554 0.00090 0.00000 0.07254 0.07307 -1.22247 D47 0.80600 0.00014 0.00000 0.07298 0.07284 0.87885 D48 -1.18866 0.00113 0.00000 0.06972 0.06933 -1.11932 D49 0.76713 0.00168 0.00000 0.07048 0.07098 0.83811 D50 2.86867 0.00092 0.00000 0.07092 0.07075 2.93943 D51 -2.83031 -0.00017 0.00000 0.04690 0.04727 -2.78304 D52 1.44058 -0.00032 0.00000 0.04434 0.04456 1.48514 D53 -0.67100 0.00033 0.00000 0.05286 0.05272 -0.61828 D54 0.72464 -0.00003 0.00000 0.02738 0.02733 0.75198 D55 -1.28765 -0.00018 0.00000 0.02482 0.02463 -1.26302 D56 2.88395 0.00047 0.00000 0.03333 0.03278 2.91674 D57 -1.08206 0.00046 0.00000 0.03303 0.03259 -1.04948 D58 -3.09435 0.00032 0.00000 0.03047 0.02988 -3.06448 D59 1.07724 0.00096 0.00000 0.03899 0.03804 1.11528 D60 1.82459 0.00046 0.00000 0.00812 0.00717 1.83176 D61 1.87015 -0.00027 0.00000 0.03888 0.03796 1.90811 D62 -0.04410 0.00018 0.00000 0.01344 0.01332 -0.03077 D63 -2.74263 -0.00017 0.00000 0.03714 0.03631 -2.70632 D64 -1.32876 0.00080 0.00000 0.00741 0.00745 -1.32132 D65 -1.28320 0.00007 0.00000 0.03817 0.03824 -1.24496 D66 3.08574 0.00052 0.00000 0.01272 0.01360 3.09934 D67 0.38721 0.00017 0.00000 0.03642 0.03659 0.42380 D68 0.45091 0.00109 0.00000 -0.08059 -0.08102 0.36990 D69 0.49648 0.00036 0.00000 -0.04983 -0.05022 0.44626 D70 -1.41777 0.00081 0.00000 -0.07528 -0.07486 -1.49263 D71 2.16688 0.00046 0.00000 -0.05158 -0.05187 2.11501 D72 0.03392 -0.00005 0.00000 0.00050 0.00084 0.03476 D73 -3.09814 -0.00035 0.00000 0.00085 0.00039 -3.09775 D74 1.57011 -0.00103 0.00000 0.03953 0.03535 1.60546 D75 -0.13004 -0.00068 0.00000 0.09686 0.09627 -0.03376 D76 -2.04999 0.00277 0.00000 0.13396 0.13188 -1.91811 D77 2.21385 0.00199 0.00000 0.11453 0.11564 2.32950 D78 0.06061 0.00009 0.00000 -0.03881 -0.03919 0.02143 D79 -0.36729 -0.00003 0.00000 -0.06581 -0.06515 -0.43244 D80 -2.27705 0.00040 0.00000 -0.03315 -0.03283 -2.30988 D81 1.39529 0.00026 0.00000 -0.06276 -0.06259 1.33270 D82 0.57358 -0.00023 0.00000 -0.06001 -0.06123 0.51235 D83 0.14569 -0.00035 0.00000 -0.08701 -0.08720 0.05849 D84 -1.76408 0.00008 0.00000 -0.05435 -0.05488 -1.81896 D85 1.90826 -0.00006 0.00000 -0.08396 -0.08464 1.82363 D86 2.37231 -0.00027 0.00000 -0.02500 -0.02624 2.34607 D87 1.94441 -0.00040 0.00000 -0.05200 -0.05220 1.89221 D88 0.03465 0.00003 0.00000 -0.01934 -0.01989 0.01476 D89 -2.57620 -0.00011 0.00000 -0.04895 -0.04965 -2.62584 D90 -1.24099 -0.00025 0.00000 -0.05194 -0.05251 -1.29349 D91 -1.66889 -0.00038 0.00000 -0.07894 -0.07847 -1.74736 D92 2.70453 0.00005 0.00000 -0.04628 -0.04615 2.65838 D93 0.09369 -0.00009 0.00000 -0.07589 -0.07591 0.01778 D94 -1.79781 -0.00017 0.00000 -0.02203 -0.02045 -1.81826 D95 1.34819 -0.00038 0.00000 -0.00518 -0.00439 1.34381 D96 -1.99367 0.00091 0.00000 0.03560 0.03709 -1.95658 D97 1.15233 0.00070 0.00000 0.05245 0.05315 1.20548 D98 -0.01533 -0.00002 0.00000 0.02136 0.02153 0.00620 D99 3.13067 -0.00023 0.00000 0.03821 0.03760 -3.11492 D100 2.63421 0.00042 0.00000 0.04694 0.04760 2.68181 D101 -0.50298 0.00022 0.00000 0.06378 0.06366 -0.43932 D102 -0.01195 0.00006 0.00000 -0.01351 -0.01383 -0.02578 D103 3.12610 0.00024 0.00000 -0.02689 -0.02590 3.10019 D104 0.12488 -0.00011 0.00000 -0.07486 -0.07487 0.05001 D105 -2.03606 -0.00039 0.00000 -0.08176 -0.08111 -2.11717 D106 2.21487 0.00046 0.00000 -0.07361 -0.07360 2.14127 D107 2.29049 -0.00022 0.00000 -0.07552 -0.07587 2.21461 D108 0.12954 -0.00050 0.00000 -0.08241 -0.08211 0.04743 D109 -1.90271 0.00035 0.00000 -0.07427 -0.07460 -1.97731 D110 -1.96002 -0.00026 0.00000 -0.07710 -0.07731 -2.03733 D111 2.16222 -0.00054 0.00000 -0.08400 -0.08355 2.07867 D112 0.12997 0.00031 0.00000 -0.07585 -0.07604 0.05393 D113 -0.59417 0.00023 0.00000 -0.06611 -0.06646 -0.66063 D114 1.59421 0.00139 0.00000 -0.05465 -0.05596 1.53825 D115 -2.61741 -0.00005 0.00000 -0.07592 -0.07640 -2.69381 Item Value Threshold Converged? Maximum Force 0.012351 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.253610 0.001800 NO RMS Displacement 0.049445 0.001200 NO Predicted change in Energy=-1.941720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221291 -0.824634 0.691063 2 6 0 -2.206937 -0.806351 -0.712685 3 6 0 -1.315605 0.064459 -1.345040 4 6 0 -1.355790 0.038525 1.366238 5 1 0 -2.779630 -1.601526 1.231856 6 1 0 -2.752699 -1.567907 -1.287816 7 1 0 -1.136643 -0.013933 -2.430245 8 1 0 -1.193800 -0.069196 2.450975 9 6 0 1.468606 -0.141892 -1.188242 10 6 0 0.404459 -1.065083 -0.703627 11 6 0 0.423504 -1.029350 0.707709 12 6 0 1.483421 -0.070049 1.110560 13 8 0 2.076591 0.459624 -0.058694 14 1 0 0.087767 -1.912788 -1.316234 15 1 0 0.140039 -1.846812 1.375229 16 8 0 1.953123 0.336312 2.161170 17 8 0 1.904314 0.175680 -2.282392 18 6 0 -1.065087 1.381530 0.793108 19 1 0 -0.108552 1.787697 1.220779 20 1 0 -1.883453 2.077338 1.131180 21 6 0 -1.005486 1.385734 -0.729871 22 1 0 0.003574 1.749076 -1.063364 23 1 0 -1.757191 2.126553 -1.121656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403941 0.000000 3 C 2.399264 1.397375 0.000000 4 C 1.396423 2.400040 2.711700 0.000000 5 H 1.098981 2.177503 3.399892 2.176039 0.000000 6 H 2.179636 1.099363 2.175577 3.402349 2.520039 7 H 3.402391 2.173354 1.102653 3.803165 4.316346 8 H 2.173410 3.402733 3.800319 1.102042 2.519750 9 C 4.196816 3.765272 2.796247 3.812497 5.102442 10 C 2.982875 2.624198 2.155435 2.932708 3.764610 11 C 2.652759 2.997744 2.904255 2.177132 3.295783 12 C 3.803980 4.181519 3.725937 2.852767 4.531416 13 O 4.547883 4.514312 3.649361 3.740186 5.431090 14 H 3.247318 2.618042 2.424828 3.617615 3.848586 15 H 2.662482 3.309115 3.629286 2.406674 2.933460 16 O 4.575450 5.183708 4.801249 3.416065 5.197864 17 O 5.182922 4.508963 3.355425 4.894854 6.119455 18 C 2.492865 2.891031 2.523709 1.488841 3.468541 19 H 3.401255 3.856240 3.318124 2.153222 4.315277 20 H 2.954535 3.438044 3.241264 2.119066 3.787785 21 C 2.895335 2.499803 1.490091 2.516220 3.989948 22 H 3.827796 3.396991 2.158126 3.267541 4.923494 23 H 3.494402 2.995239 2.120643 3.272705 4.525812 6 7 8 9 10 6 H 0.000000 7 H 2.516271 0.000000 8 H 4.319126 4.881867 0.000000 9 C 4.456775 2.888990 4.509722 0.000000 10 C 3.249885 2.541873 3.673927 1.489812 0.000000 11 C 3.789516 3.648546 2.564477 2.339754 1.411917 12 C 5.093181 4.405131 2.994032 2.299972 2.333565 13 O 5.379931 4.021614 4.156145 1.416809 2.353018 14 H 2.861468 2.519097 4.385557 2.249259 1.092787 15 H 3.941767 4.412595 2.469063 3.353092 2.236663 16 O 6.137289 5.545306 3.186150 3.417894 3.545326 17 O 5.071198 3.050448 5.662423 1.219777 2.506303 18 C 3.984652 3.513181 2.206738 3.558955 3.222685 19 H 4.954254 4.199145 2.477740 3.466139 3.479206 20 H 4.460374 4.197010 2.612487 4.641228 4.298357 21 C 3.476787 2.206251 3.502865 2.943616 2.827568 22 H 4.318541 2.505326 4.134054 2.395344 2.865242 23 H 3.829841 2.584408 4.231124 3.944114 3.877373 11 12 13 14 15 11 C 0.000000 12 C 1.485250 0.000000 13 O 2.353106 1.414057 0.000000 14 H 2.233725 3.351546 3.341432 0.000000 15 H 1.092785 2.243125 3.335568 2.692779 0.000000 16 O 2.513427 1.220464 2.226712 4.542064 2.944657 17 O 3.547618 3.427776 2.248363 2.931723 4.536664 18 C 2.834702 2.950042 3.383137 4.078103 3.494765 19 H 2.912400 2.449029 2.859314 4.490942 3.646273 20 H 3.892671 3.993436 4.440128 5.079040 4.421881 21 C 3.152979 3.420694 3.287454 3.524098 4.024056 22 H 3.321550 3.197672 2.639971 3.671550 4.346926 23 H 4.249909 4.506596 4.313516 4.444997 5.061772 16 17 18 19 20 16 O 0.000000 17 O 4.446732 0.000000 18 C 3.474718 4.441860 0.000000 19 H 2.690977 4.349992 1.123759 0.000000 20 H 4.337207 5.442054 1.126128 1.800609 0.000000 21 C 4.267643 3.513046 1.524151 2.184285 2.170865 22 H 4.024210 2.752166 2.173388 2.287220 2.912842 23 H 5.267669 4.308112 2.168037 2.884412 2.256908 21 22 23 21 C 0.000000 22 H 1.123138 0.000000 23 H 1.125774 1.801716 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 -2.345246 0.578584 0.701750 2 6 0 -2.271983 -0.821177 0.622043 3 6 0 -1.292793 -1.377489 -0.205218 4 6 0 -1.446012 1.326065 -0.061562 5 1 0 -2.981873 1.060468 1.456903 6 1 0 -2.849147 -1.451963 1.313121 7 1 0 -1.075826 -2.457714 -0.161809 8 1 0 -1.337179 2.409762 0.106522 9 6 0 1.459385 -1.126307 0.220715 10 6 0 0.310153 -0.726440 1.080316 11 6 0 0.273898 0.684718 1.109118 12 6 0 1.385206 1.172245 0.252800 13 8 0 2.063821 0.052601 -0.281462 14 1 0 -0.043686 -1.390136 1.873089 15 1 0 -0.097093 1.301482 1.931399 16 8 0 1.840499 2.257885 -0.069109 17 8 0 1.962160 -2.186985 -0.111001 18 6 0 -1.032354 0.828791 -1.402552 19 1 0 -0.066460 1.310897 -1.714733 20 1 0 -1.809535 1.168631 -2.143269 21 6 0 -0.910171 -0.688953 -1.470085 22 1 0 0.136081 -0.966678 -1.769526 23 1 0 -1.587621 -1.072985 -2.283072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170683 0.8787895 0.6726477 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 470.2226471005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.021857 0.000316 0.019892 Ang= 3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498834815445E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001582803 0.001589951 -0.007678751 2 6 0.002016454 0.001899846 0.007905031 3 6 -0.001225915 -0.001663630 0.001127025 4 6 -0.001416298 -0.001735721 -0.001518671 5 1 0.000236167 -0.000069068 -0.000203212 6 1 -0.000060128 0.000314051 0.000517320 7 1 -0.000282091 0.000276514 0.000001840 8 1 -0.000181530 0.000020694 0.000002386 9 6 0.000233316 -0.000133890 0.011382888 10 6 -0.000245519 0.000643096 -0.000069837 11 6 -0.001914748 -0.000393860 0.000836383 12 6 0.003201639 0.001568913 -0.007831057 13 8 -0.000005223 -0.000631638 -0.005694712 14 1 0.000398551 -0.000356742 0.000139183 15 1 0.000164735 -0.000531709 -0.000511173 16 8 -0.002297873 -0.001049201 0.000589608 17 8 -0.000008786 0.000765396 0.001981349 18 6 0.000037192 -0.000764795 -0.001241023 19 1 0.000263077 -0.000162719 -0.000429269 20 1 -0.000006774 -0.000122613 0.000189633 21 6 -0.000653778 0.000555686 0.002091281 22 1 0.000154812 0.000076754 -0.001140637 23 1 0.000009917 -0.000095316 -0.000445584 ------------------------------------------------------------------- Cartesian Forces: Max 0.011382888 RMS 0.002438874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007161735 RMS 0.001071615 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05901 -0.00125 0.00367 0.00571 0.00795 Eigenvalues --- 0.00958 0.01178 0.01488 0.01540 0.01802 Eigenvalues --- 0.01886 0.02099 0.02310 0.02478 0.02517 Eigenvalues --- 0.02691 0.02929 0.03178 0.03289 0.03503 Eigenvalues --- 0.03669 0.03894 0.04062 0.04189 0.04229 Eigenvalues --- 0.04491 0.05217 0.05461 0.05659 0.06457 Eigenvalues --- 0.06837 0.07380 0.07780 0.08912 0.09320 Eigenvalues --- 0.10047 0.11413 0.11756 0.13024 0.17715 Eigenvalues --- 0.20684 0.29742 0.30259 0.34464 0.37092 Eigenvalues --- 0.38021 0.39576 0.39865 0.40193 0.40348 Eigenvalues --- 0.40704 0.41351 0.41611 0.41851 0.43167 Eigenvalues --- 0.49712 0.54952 0.62279 0.64766 0.70592 Eigenvalues --- 0.79062 1.61152 1.62379 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D7 1 -0.44449 -0.41293 0.16902 0.16854 0.16824 D3 D21 D37 D52 D11 1 -0.16700 -0.16626 0.16586 -0.16277 0.16168 RFO step: Lambda0=6.543209706D-06 Lambda=-2.29538743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07646578 RMS(Int)= 0.00351764 Iteration 2 RMS(Cart)= 0.00405379 RMS(Int)= 0.00160741 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00160740 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65306 -0.00716 0.00000 -0.04032 -0.03829 2.61477 R2 2.63886 -0.00171 0.00000 0.00039 0.00221 2.64106 R3 2.07677 -0.00017 0.00000 0.00182 0.00182 2.07859 R4 5.01299 -0.00083 0.00000 -0.03493 -0.03488 4.97811 R5 2.64066 -0.00136 0.00000 0.00275 0.00457 2.64523 R6 2.07749 -0.00046 0.00000 0.00042 0.00042 2.07792 R7 4.95902 -0.00052 0.00000 0.02452 0.02383 4.98285 R8 2.08371 -0.00007 0.00000 -0.00055 -0.00055 2.08316 R9 4.07318 0.00003 0.00000 -0.02884 -0.03244 4.04074 R10 2.81586 -0.00053 0.00000 0.00518 0.00459 2.82046 R11 2.08256 -0.00003 0.00000 -0.00046 -0.00046 2.08210 R12 4.11418 -0.00021 0.00000 0.01626 0.01472 4.12891 R13 2.81350 -0.00083 0.00000 0.00441 0.00474 2.81825 R14 2.81534 -0.00161 0.00000 -0.00768 -0.00831 2.80702 R15 2.67738 -0.00633 0.00000 -0.03288 -0.03175 2.64563 R16 2.30504 -0.00158 0.00000 0.00241 0.00241 2.30745 R17 4.52654 0.00021 0.00000 -0.02106 -0.01784 4.50871 R18 2.66814 -0.00600 0.00000 -0.01286 -0.01546 2.65268 R19 2.06507 0.00008 0.00000 0.00088 0.00088 2.06594 R20 2.80672 -0.00043 0.00000 0.00892 0.00782 2.81454 R21 2.06506 0.00004 0.00000 -0.00236 -0.00236 2.06270 R22 2.67218 -0.00152 0.00000 -0.01427 -0.01414 2.65804 R23 2.30634 -0.00073 0.00000 0.00198 0.00198 2.30832 R24 2.12360 0.00000 0.00000 0.00032 0.00032 2.12392 R25 2.12807 -0.00001 0.00000 0.00027 0.00027 2.12834 R26 2.88023 -0.00277 0.00000 -0.00712 -0.00731 2.87292 R27 2.12242 0.00046 0.00000 0.00562 0.00767 2.13010 R28 2.12740 0.00009 0.00000 0.00103 0.00103 2.12843 A1 2.05901 0.00056 0.00000 0.00495 0.00420 2.06322 A2 2.10182 0.00016 0.00000 0.00311 0.00329 2.10511 A3 1.56788 0.00003 0.00000 -0.00723 -0.00920 1.55868 A4 2.11055 -0.00073 0.00000 -0.00802 -0.00755 2.10300 A5 2.03631 -0.00011 0.00000 -0.00872 -0.00673 2.02958 A6 2.05681 0.00077 0.00000 0.00696 0.00569 2.06250 A7 2.10480 -0.00023 0.00000 -0.00259 -0.00237 2.10242 A8 1.57624 0.00020 0.00000 0.01520 0.01332 1.58956 A9 2.10785 -0.00053 0.00000 -0.00244 -0.00161 2.10624 A10 2.01254 0.00002 0.00000 0.01473 0.01656 2.02910 A11 2.09970 0.00066 0.00000 0.00147 0.00108 2.10078 A12 2.09267 -0.00039 0.00000 -0.01068 -0.01003 2.08264 A13 1.69723 0.00013 0.00000 0.00588 0.00715 1.70438 A14 2.02147 -0.00036 0.00000 -0.00092 -0.00085 2.02062 A15 1.74745 0.00001 0.00000 -0.00239 -0.00614 1.74131 A16 2.10203 0.00062 0.00000 0.00447 0.00431 2.10634 A17 2.08572 -0.00031 0.00000 0.00582 0.00650 2.09222 A18 1.70081 0.00009 0.00000 0.00127 0.00301 1.70383 A19 2.02459 -0.00037 0.00000 -0.00212 -0.00230 2.02229 A20 1.73801 -0.00006 0.00000 0.00154 -0.00201 1.73600 A21 1.88627 0.00311 0.00000 0.03265 0.03052 1.91679 A22 2.35783 -0.00032 0.00000 0.00019 -0.00030 2.35753 A23 1.60617 0.00020 0.00000 0.02465 0.01713 1.62330 A24 2.03904 -0.00279 0.00000 -0.03283 -0.03021 2.00883 A25 1.45628 0.00063 0.00000 0.15040 0.15200 1.60828 A26 1.63054 -0.00073 0.00000 -0.13472 -0.13134 1.49920 A27 2.27651 0.00024 0.00000 0.02348 0.01926 2.29577 A28 1.58517 -0.00027 0.00000 -0.03513 -0.03565 1.54952 A29 1.35529 0.00035 0.00000 0.04693 0.04854 1.40383 A30 1.71982 0.00059 0.00000 0.03541 0.03550 1.75532 A31 1.87021 -0.00004 0.00000 0.01738 0.01497 1.88517 A32 1.57923 -0.00010 0.00000 -0.01516 -0.01449 1.56474 A33 1.87532 -0.00054 0.00000 -0.01755 -0.01625 1.85906 A34 2.10057 0.00045 0.00000 -0.00382 -0.00476 2.09582 A35 2.19432 -0.00007 0.00000 0.00472 0.00463 2.19895 A36 1.55303 0.00003 0.00000 0.03145 0.03051 1.58354 A37 2.29608 0.00026 0.00000 -0.02387 -0.02547 2.27060 A38 1.37244 0.00013 0.00000 -0.03061 -0.02925 1.34319 A39 1.87941 0.00018 0.00000 -0.01045 -0.01318 1.86623 A40 1.75624 0.00078 0.00000 -0.04011 -0.03976 1.71648 A41 1.54095 -0.00032 0.00000 0.02172 0.02275 1.56370 A42 1.87245 -0.00117 0.00000 -0.00455 -0.00400 1.86845 A43 2.19958 -0.00003 0.00000 0.00425 0.00423 2.20381 A44 2.09739 0.00100 0.00000 0.01315 0.01268 2.11006 A45 1.89337 0.00170 0.00000 0.01215 0.01060 1.90397 A46 2.37919 -0.00358 0.00000 -0.05994 -0.05921 2.31998 A47 2.01047 0.00188 0.00000 0.04804 0.04876 2.05923 A48 1.89673 -0.00309 0.00000 -0.02205 -0.02090 1.87582 A49 1.92381 0.00026 0.00000 0.00029 -0.00005 1.92377 A50 1.87538 -0.00013 0.00000 -0.00477 -0.00318 1.87220 A51 1.97662 -0.00021 0.00000 0.00729 0.00523 1.98186 A52 1.85563 0.00008 0.00000 -0.00117 -0.00150 1.85413 A53 1.92410 -0.00018 0.00000 -0.00614 -0.00535 1.91874 A54 1.90360 0.00020 0.00000 0.00411 0.00457 1.90817 A55 1.98443 -0.00064 0.00000 -0.00794 -0.00847 1.97596 A56 1.92971 0.00018 0.00000 -0.00785 -0.01013 1.91957 A57 1.87639 -0.00013 0.00000 -0.00924 -0.00874 1.86765 A58 1.90999 0.00016 0.00000 0.01514 0.01644 1.92643 A59 1.90017 0.00051 0.00000 0.01112 0.01096 1.91113 A60 1.85843 -0.00005 0.00000 -0.00098 0.00006 1.85849 A61 1.88556 -0.00039 0.00000 -0.03163 -0.03803 1.84752 D1 0.01250 -0.00003 0.00000 -0.02405 -0.02373 -0.01124 D2 2.97816 0.00003 0.00000 -0.01202 -0.01263 2.96553 D3 0.88389 -0.00005 0.00000 -0.03941 -0.04116 0.84273 D4 -2.96617 0.00007 0.00000 -0.02359 -0.02263 -2.98880 D5 -0.00051 0.00013 0.00000 -0.01156 -0.01153 -0.01203 D6 -2.09477 0.00005 0.00000 -0.03895 -0.04006 -2.13483 D7 -0.84985 0.00002 0.00000 -0.03802 -0.03593 -0.88578 D8 2.11581 0.00008 0.00000 -0.02600 -0.02483 2.09099 D9 0.02154 0.00000 0.00000 -0.05339 -0.05336 -0.03181 D10 -2.94182 0.00006 0.00000 0.01218 0.01268 -2.92915 D11 0.61088 0.00033 0.00000 -0.00992 -0.01123 0.59966 D12 0.03599 0.00005 0.00000 0.01282 0.01263 0.04862 D13 -2.69449 0.00031 0.00000 -0.00929 -0.01127 -2.70576 D14 -0.04005 -0.00009 0.00000 0.09893 0.09983 0.05978 D15 1.92198 -0.00158 0.00000 0.11430 0.11373 2.03571 D16 -2.25885 -0.00002 0.00000 0.09754 0.09889 -2.15995 D17 2.13149 0.00008 0.00000 0.09520 0.09593 2.22742 D18 -2.18966 -0.00141 0.00000 0.11058 0.10983 -2.07983 D19 -0.08730 0.00015 0.00000 0.09381 0.09500 0.00770 D20 2.94770 0.00001 0.00000 0.02042 0.01981 2.96751 D21 -0.60152 -0.00032 0.00000 -0.00823 -0.00686 -0.60838 D22 -0.01764 -0.00009 0.00000 0.00839 0.00876 -0.00888 D23 2.71632 -0.00042 0.00000 -0.02027 -0.01791 2.69842 D24 -2.02960 0.00082 0.00000 0.14827 0.14914 -1.88045 D25 -0.04049 -0.00009 0.00000 0.10048 0.10022 0.05973 D26 2.16713 -0.00014 0.00000 0.10779 0.10648 2.27360 D27 2.08162 0.00096 0.00000 0.13761 0.13817 2.21979 D28 -2.21246 0.00005 0.00000 0.08982 0.08925 -2.12321 D29 -0.00484 0.00000 0.00000 0.09712 0.09550 0.09066 D30 1.13881 0.00049 0.00000 0.10984 0.10892 1.24772 D31 3.08179 0.00012 0.00000 0.10952 0.11014 -3.09125 D32 -0.96984 0.00000 0.00000 0.11293 0.11301 -0.85683 D33 -0.91982 0.00083 0.00000 0.10978 0.10936 -0.81045 D34 1.02317 0.00046 0.00000 0.10947 0.11059 1.13376 D35 -3.02846 0.00033 0.00000 0.11287 0.11346 -2.91500 D36 0.54396 -0.00007 0.00000 0.07020 0.06879 0.61274 D37 2.70045 -0.00019 0.00000 0.07821 0.07639 2.77684 D38 -1.56073 -0.00021 0.00000 0.06760 0.06631 -1.49442 D39 -2.98768 -0.00015 0.00000 0.04345 0.04387 -2.94381 D40 -0.83119 -0.00027 0.00000 0.05147 0.05148 -0.77971 D41 1.19082 -0.00030 0.00000 0.04086 0.04139 1.23222 D42 -1.18617 -0.00010 0.00000 0.04865 0.04854 -1.13763 D43 0.97032 -0.00022 0.00000 0.05667 0.05614 1.02646 D44 2.99234 -0.00025 0.00000 0.04606 0.04606 3.03839 D45 3.10329 -0.00008 0.00000 0.10579 0.10520 -3.07469 D46 -1.22247 -0.00097 0.00000 0.08044 0.08094 -1.14152 D47 0.87885 0.00004 0.00000 0.09517 0.09491 0.97376 D48 -1.11932 -0.00046 0.00000 0.10428 0.10311 -1.01621 D49 0.83811 -0.00135 0.00000 0.07893 0.07885 0.91696 D50 2.93943 -0.00034 0.00000 0.09366 0.09282 3.03224 D51 -2.78304 0.00021 0.00000 0.07898 0.08052 -2.70252 D52 1.48514 0.00005 0.00000 0.08289 0.08408 1.56923 D53 -0.61828 0.00002 0.00000 0.07650 0.07729 -0.54099 D54 0.75198 0.00024 0.00000 0.05642 0.05633 0.80831 D55 -1.26302 0.00007 0.00000 0.06032 0.05989 -1.20313 D56 2.91674 0.00004 0.00000 0.05393 0.05310 2.96984 D57 -1.04948 0.00027 0.00000 0.05474 0.05461 -0.99486 D58 -3.06448 0.00011 0.00000 0.05864 0.05818 -3.00630 D59 1.11528 0.00008 0.00000 0.05226 0.05139 1.16667 D60 1.83176 -0.00081 0.00000 -0.02418 -0.02520 1.80656 D61 1.90811 0.00001 0.00000 0.05777 0.05675 1.96487 D62 -0.03077 -0.00003 0.00000 0.02988 0.03132 0.00054 D63 -2.70632 0.00034 0.00000 0.06048 0.05996 -2.64635 D64 -1.32132 -0.00065 0.00000 -0.02342 -0.02382 -1.34514 D65 -1.24496 0.00017 0.00000 0.05853 0.05813 -1.18683 D66 3.09934 0.00013 0.00000 0.03064 0.03269 3.13203 D67 0.42380 0.00050 0.00000 0.06124 0.06134 0.48514 D68 0.36990 -0.00154 0.00000 -0.19039 -0.19301 0.17689 D69 0.44626 -0.00072 0.00000 -0.10844 -0.11106 0.33520 D70 -1.49263 -0.00076 0.00000 -0.13633 -0.13649 -1.62913 D71 2.11501 -0.00039 0.00000 -0.10572 -0.10784 2.00717 D72 0.03476 -0.00008 0.00000 -0.01288 -0.01374 0.02103 D73 -3.09775 -0.00021 0.00000 -0.01363 -0.01494 -3.11269 D74 1.60546 -0.00001 0.00000 0.05854 0.05576 1.66122 D75 -0.03376 0.00091 0.00000 0.19459 0.19300 0.15924 D76 -1.91811 -0.00219 0.00000 0.16444 0.15771 -1.76040 D77 2.32950 0.00053 0.00000 0.18280 0.18589 2.51539 D78 0.02143 -0.00001 0.00000 -0.05334 -0.05279 -0.03136 D79 -0.43244 0.00047 0.00000 -0.09114 -0.08866 -0.52110 D80 -2.30988 0.00002 0.00000 -0.03926 -0.03685 -2.34673 D81 1.33270 0.00018 0.00000 -0.06883 -0.06722 1.26548 D82 0.51235 -0.00047 0.00000 -0.08857 -0.09066 0.42169 D83 0.05849 0.00001 0.00000 -0.12637 -0.12654 -0.06805 D84 -1.81896 -0.00044 0.00000 -0.07449 -0.07472 -1.89367 D85 1.82363 -0.00028 0.00000 -0.10406 -0.10510 1.71853 D86 2.34607 -0.00004 0.00000 -0.04879 -0.05134 2.29473 D87 1.89221 0.00044 0.00000 -0.08658 -0.08721 1.80499 D88 0.01476 -0.00001 0.00000 -0.03470 -0.03540 -0.02064 D89 -2.62584 0.00015 0.00000 -0.06427 -0.06577 -2.69162 D90 -1.29349 -0.00026 0.00000 -0.08492 -0.08593 -1.37942 D91 -1.74736 0.00022 0.00000 -0.12272 -0.12181 -1.86916 D92 2.65838 -0.00024 0.00000 -0.07084 -0.06999 2.58840 D93 0.01778 -0.00007 0.00000 -0.10041 -0.10037 -0.08259 D94 -1.81826 0.00092 0.00000 -0.00046 0.00260 -1.81566 D95 1.34381 0.00062 0.00000 -0.01803 -0.01664 1.32716 D96 -1.95658 -0.00019 0.00000 0.05691 0.05966 -1.89692 D97 1.20548 -0.00049 0.00000 0.03934 0.04042 1.24590 D98 0.00620 -0.00005 0.00000 0.02731 0.02826 0.03446 D99 -3.11492 -0.00035 0.00000 0.00974 0.00902 -3.10591 D100 2.68181 -0.00051 0.00000 0.05218 0.05413 2.73594 D101 -0.43932 -0.00081 0.00000 0.03461 0.03489 -0.40442 D102 -0.02578 0.00010 0.00000 -0.00797 -0.00805 -0.03382 D103 3.10019 0.00025 0.00000 0.00411 0.00656 3.10675 D104 0.05001 -0.00007 0.00000 -0.09942 -0.09866 -0.04865 D105 -2.11717 0.00002 0.00000 -0.09504 -0.09182 -2.20899 D106 2.14127 -0.00029 0.00000 -0.10846 -0.10758 2.03369 D107 2.21461 -0.00003 0.00000 -0.09839 -0.09900 2.11561 D108 0.04743 0.00007 0.00000 -0.09402 -0.09216 -0.04473 D109 -1.97731 -0.00024 0.00000 -0.10743 -0.10792 -2.08524 D110 -2.03733 0.00009 0.00000 -0.10090 -0.10120 -2.13853 D111 2.07867 0.00018 0.00000 -0.09653 -0.09436 1.98431 D112 0.05393 -0.00013 0.00000 -0.10994 -0.11012 -0.05619 D113 -0.66063 -0.00043 0.00000 -0.12997 -0.12956 -0.79018 D114 1.53825 -0.00100 0.00000 -0.13480 -0.13586 1.40240 D115 -2.69381 -0.00035 0.00000 -0.11439 -0.11409 -2.80790 Item Value Threshold Converged? Maximum Force 0.007162 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.387366 0.001800 NO RMS Displacement 0.076470 0.001200 NO Predicted change in Energy=-2.152310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211178 -0.799687 0.714229 2 6 0 -2.213622 -0.832714 -0.669054 3 6 0 -1.339462 0.020969 -1.352056 4 6 0 -1.326698 0.073973 1.352719 5 1 0 -2.772321 -1.547729 1.293388 6 1 0 -2.768232 -1.615109 -1.206973 7 1 0 -1.190528 -0.087348 -2.438926 8 1 0 -1.144278 -0.003363 2.436556 9 6 0 1.467103 -0.045773 -1.101168 10 6 0 0.415844 -1.023003 -0.718640 11 6 0 0.408750 -1.072842 0.684193 12 6 0 1.475147 -0.148106 1.159524 13 8 0 2.073055 0.474214 0.048815 14 1 0 0.161404 -1.845811 -1.392023 15 1 0 0.080542 -1.913055 1.298825 16 8 0 1.890816 0.141019 2.271150 17 8 0 1.908147 0.380665 -2.156912 18 6 0 -1.004792 1.390790 0.731028 19 1 0 0.000721 1.750454 1.081463 20 1 0 -1.757192 2.135176 1.116090 21 6 0 -1.047869 1.371906 -0.788526 22 1 0 -0.081130 1.766105 -1.213496 23 1 0 -1.860994 2.062275 -1.150204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383679 0.000000 3 C 2.388075 1.399794 0.000000 4 C 1.397590 2.386688 2.705325 0.000000 5 H 1.099942 2.162075 3.392974 2.173307 0.000000 6 H 2.160148 1.099587 2.176967 3.388664 2.501272 7 H 3.389918 2.175946 1.102361 3.797518 4.308706 8 H 2.176883 3.387644 3.793714 1.101798 2.518417 9 C 4.170588 3.788632 2.818547 3.720380 5.095340 10 C 3.000704 2.636808 2.138268 2.920674 3.806309 11 C 2.634300 2.960705 2.898099 2.184924 3.273507 12 C 3.769859 4.173655 3.776062 2.817264 4.474131 13 O 4.518877 4.538612 3.716604 3.663151 5.395821 14 H 3.340631 2.681379 2.395634 3.665191 3.988361 15 H 2.614062 3.209808 3.575476 2.435469 2.876164 16 O 4.487236 5.141923 4.855588 3.346701 5.054972 17 O 5.158054 4.546976 3.365136 4.782865 6.126178 18 C 2.500768 2.892312 2.515483 1.491352 3.474953 19 H 3.395671 3.826275 3.272495 2.155507 4.314242 20 H 2.996835 3.493342 3.276601 2.118933 3.824358 21 C 2.885719 2.496718 1.492522 2.519386 3.978990 22 H 3.851820 3.405554 2.155944 3.316656 4.950603 23 H 3.433594 2.955810 2.116523 3.240901 4.453514 6 7 8 9 10 6 H 0.000000 7 H 2.518117 0.000000 8 H 4.302355 4.876425 0.000000 9 C 4.517973 2.975623 4.397340 0.000000 10 C 3.275271 2.532838 3.664547 1.485413 0.000000 11 C 3.736814 3.644552 2.574191 2.315706 1.403735 12 C 5.075300 4.478656 2.917730 2.263020 2.327029 13 O 5.420363 4.141882 4.034925 1.400009 2.361566 14 H 2.944526 2.452738 4.444934 2.242674 1.093251 15 H 3.805694 4.349668 2.538019 3.342043 2.230422 16 O 6.073554 5.633086 3.043025 3.403961 3.531195 17 O 5.172429 3.146483 5.528537 1.221051 2.503174 18 C 3.987606 3.502571 2.207247 3.395722 3.153751 19 H 4.922505 4.146050 2.494628 3.184429 3.332381 20 H 4.525866 4.230704 2.587014 4.479827 4.249990 21 C 3.472320 2.207622 3.507393 2.903902 2.807655 22 H 4.318931 2.483491 4.193349 2.385906 2.875933 23 H 3.788068 2.594457 4.200641 3.939861 3.858650 11 12 13 14 15 11 C 0.000000 12 C 1.489389 0.000000 13 O 2.359449 1.406574 0.000000 14 H 2.229200 3.334443 3.333608 0.000000 15 H 1.091535 2.253746 3.351370 2.692902 0.000000 16 O 2.487652 1.221511 2.254552 4.511895 2.905465 17 O 3.526011 3.386124 2.213861 2.931444 4.532484 18 C 2.840736 2.949900 3.283089 4.042641 3.523597 19 H 2.880159 2.405111 2.643808 4.367731 3.670819 20 H 3.894769 3.957686 4.309137 5.081328 4.449588 21 C 3.204284 3.531422 3.353679 3.490022 4.052322 22 H 3.449757 3.423072 2.811214 3.624449 4.458038 23 H 4.283189 4.620656 4.408665 4.407007 5.056733 16 17 18 19 20 16 O 0.000000 17 O 4.434576 0.000000 18 C 3.509765 4.224426 0.000000 19 H 2.752835 4.000209 1.123930 0.000000 20 H 4.314950 5.217812 1.126272 1.799852 0.000000 21 C 4.417304 3.404860 1.520282 2.177085 2.171009 22 H 4.321138 2.601288 2.185220 2.296472 2.893504 23 H 5.428902 4.248259 2.173248 2.922936 2.269841 21 22 23 21 C 0.000000 22 H 1.127199 0.000000 23 H 1.126318 1.805447 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 -2.284734 0.803782 0.595513 2 6 0 -2.330409 -0.574688 0.706434 3 6 0 -1.410690 -1.328007 -0.032518 4 6 0 -1.314357 1.367840 -0.237232 5 1 0 -2.887120 1.439551 1.260946 6 1 0 -2.961824 -1.051868 1.469785 7 1 0 -1.302920 -2.409969 0.148986 8 1 0 -1.107050 2.449527 -0.206611 9 6 0 1.387509 -1.142825 0.250318 10 6 0 0.272570 -0.677746 1.114647 11 6 0 0.302636 0.725339 1.084289 12 6 0 1.453590 1.119088 0.224903 13 8 0 2.066879 -0.040666 -0.282343 14 1 0 -0.067013 -1.295131 1.950539 15 1 0 -0.074063 1.396190 1.858567 16 8 0 1.923643 2.201224 -0.091514 17 8 0 1.830334 -2.232350 -0.078022 18 6 0 -0.905724 0.662087 -1.485856 19 1 0 0.135355 0.965906 -1.780926 20 1 0 -1.584048 1.021142 -2.310139 21 6 0 -0.994740 -0.852208 -1.384636 22 1 0 -0.012254 -1.323292 -1.673387 23 1 0 -1.759826 -1.233703 -2.117915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251661 0.8863262 0.6793322 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 471.3083159209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998917 0.037718 0.002201 0.027150 Ang= 5.33 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) = -0.495540092811E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000356303 0.000916949 0.012032416 2 6 0.000084084 0.000630435 -0.011913941 3 6 0.001496084 -0.000068326 0.000519264 4 6 0.003219364 -0.000803362 -0.001644108 5 1 0.000129796 -0.000130258 0.000318087 6 1 -0.000155727 0.000171316 -0.000681088 7 1 -0.000247478 0.000035182 0.000042545 8 1 -0.000388694 -0.000041728 0.000089480 9 6 0.002614844 0.000174253 -0.011717119 10 6 -0.003957148 -0.001142266 -0.008843792 11 6 -0.003276182 0.001784319 0.009668150 12 6 -0.003891951 -0.003805255 0.007907736 13 8 0.003999377 0.002665316 0.010937815 14 1 0.000107811 -0.000585920 -0.000127602 15 1 0.001096511 -0.000664001 0.000416127 16 8 0.002309103 0.002596504 -0.004066691 17 8 -0.000752661 -0.000370620 -0.003584309 18 6 -0.000903447 -0.000528489 0.001440191 19 1 0.000020372 0.000088965 0.000283373 20 1 -0.000004425 0.000007077 -0.000275925 21 6 -0.000213402 -0.001402992 -0.002532324 22 1 -0.002137999 0.000088558 0.001213109 23 1 0.000495464 0.000384341 0.000518607 ------------------------------------------------------------------- Cartesian Forces: Max 0.012032416 RMS 0.003709838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011823245 RMS 0.001651590 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05900 -0.00030 0.00380 0.00577 0.00795 Eigenvalues --- 0.00958 0.01179 0.01488 0.01538 0.01802 Eigenvalues --- 0.01887 0.02100 0.02312 0.02474 0.02518 Eigenvalues --- 0.02693 0.02934 0.03169 0.03293 0.03501 Eigenvalues --- 0.03666 0.03896 0.04070 0.04193 0.04226 Eigenvalues --- 0.04495 0.05222 0.05461 0.05656 0.06457 Eigenvalues --- 0.06837 0.07381 0.07777 0.08953 0.09324 Eigenvalues --- 0.10032 0.11484 0.11717 0.13024 0.17862 Eigenvalues --- 0.21004 0.29786 0.30281 0.34486 0.37082 Eigenvalues --- 0.38100 0.39572 0.39866 0.40193 0.40350 Eigenvalues --- 0.40706 0.41345 0.41610 0.41866 0.43168 Eigenvalues --- 0.49704 0.54967 0.62639 0.64686 0.70619 Eigenvalues --- 0.79063 1.61161 1.62389 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D37 1 -0.44323 -0.41438 0.17135 0.17044 0.17010 D3 D7 D21 D11 D52 1 -0.16856 0.16654 -0.16515 0.16302 -0.15959 RFO step: Lambda0=3.253578108D-05 Lambda=-1.99157298D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.06382379 RMS(Int)= 0.00276950 Iteration 2 RMS(Cart)= 0.00314502 RMS(Int)= 0.00113609 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00113606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61477 0.01108 0.00000 0.03549 0.03637 2.65114 R2 2.64106 -0.00105 0.00000 -0.00238 -0.00137 2.63969 R3 2.07859 0.00019 0.00000 -0.00049 -0.00049 2.07810 R4 4.97811 -0.00048 0.00000 -0.03315 -0.03294 4.94516 R5 2.64523 -0.00104 0.00000 -0.00341 -0.00271 2.64252 R6 2.07792 0.00029 0.00000 -0.00059 -0.00059 2.07733 R7 4.98285 -0.00025 0.00000 0.00542 0.00505 4.98790 R8 2.08316 -0.00008 0.00000 -0.00009 -0.00009 2.08307 R9 4.04074 -0.00040 0.00000 0.01267 0.01182 4.05256 R10 2.82046 -0.00050 0.00000 -0.00539 -0.00642 2.81403 R11 2.08210 0.00003 0.00000 0.00170 0.00170 2.08379 R12 4.12891 -0.00183 0.00000 -0.00863 -0.00996 4.11895 R13 2.81825 -0.00032 0.00000 0.00016 0.00137 2.81962 R14 2.80702 0.00370 0.00000 0.01298 0.01245 2.81947 R15 2.64563 0.01094 0.00000 0.03686 0.03712 2.68275 R16 2.30745 0.00270 0.00000 -0.00045 -0.00045 2.30700 R17 4.50871 0.00050 0.00000 0.15360 0.15460 4.66331 R18 2.65268 0.01182 0.00000 0.01716 0.01532 2.66799 R19 2.06594 0.00049 0.00000 0.00107 0.00107 2.06702 R20 2.81454 0.00122 0.00000 -0.01821 -0.01882 2.79572 R21 2.06270 0.00042 0.00000 0.00114 0.00114 2.06384 R22 2.65804 0.00175 0.00000 0.01830 0.01774 2.67578 R23 2.30832 -0.00230 0.00000 -0.00212 -0.00212 2.30620 R24 2.12392 0.00014 0.00000 0.00123 0.00123 2.12515 R25 2.12834 -0.00009 0.00000 -0.00075 -0.00075 2.12759 R26 2.87292 0.00267 0.00000 0.02206 0.02294 2.89586 R27 2.13010 -0.00102 0.00000 -0.00522 -0.00330 2.12680 R28 2.12843 -0.00029 0.00000 0.00066 0.00066 2.12909 A1 2.06322 -0.00081 0.00000 -0.00423 -0.00551 2.05770 A2 2.10511 0.00026 0.00000 -0.00019 0.00001 2.10512 A3 1.55868 0.00040 0.00000 -0.01231 -0.01335 1.54533 A4 2.10300 0.00056 0.00000 0.00067 0.00140 2.10440 A5 2.02958 -0.00024 0.00000 -0.01617 -0.01523 2.01435 A6 2.06250 -0.00058 0.00000 0.00007 -0.00044 2.06207 A7 2.10242 0.00037 0.00000 -0.00634 -0.00595 2.09648 A8 1.58956 -0.00024 0.00000 0.00599 0.00467 1.59422 A9 2.10624 0.00022 0.00000 0.00711 0.00717 2.11341 A10 2.02910 0.00009 0.00000 -0.00253 -0.00134 2.02776 A11 2.10078 -0.00037 0.00000 -0.00092 -0.00079 2.10000 A12 2.08264 -0.00022 0.00000 -0.00990 -0.00941 2.07323 A13 1.70438 0.00000 0.00000 0.00388 0.00524 1.70962 A14 2.02062 0.00044 0.00000 0.00679 0.00648 2.02710 A15 1.74131 -0.00001 0.00000 0.00722 0.00499 1.74630 A16 2.10634 -0.00050 0.00000 -0.00213 -0.00246 2.10387 A17 2.09222 -0.00041 0.00000 0.00898 0.00916 2.10139 A18 1.70383 -0.00063 0.00000 0.00138 0.00203 1.70586 A19 2.02229 0.00071 0.00000 -0.00451 -0.00401 2.01828 A20 1.73600 0.00034 0.00000 0.00407 0.00198 1.73799 A21 1.91679 -0.00296 0.00000 -0.01697 -0.01751 1.89929 A22 2.35753 -0.00079 0.00000 -0.01691 -0.01828 2.33925 A23 1.62330 -0.00129 0.00000 0.00231 -0.00152 1.62178 A24 2.00883 0.00376 0.00000 0.03403 0.03577 2.04460 A25 1.60828 -0.00009 0.00000 0.13651 0.13691 1.74519 A26 1.49920 0.00121 0.00000 -0.11867 -0.11729 1.38191 A27 2.29577 -0.00010 0.00000 0.00308 0.00170 2.29748 A28 1.54952 0.00017 0.00000 -0.02300 -0.02315 1.52638 A29 1.40383 0.00003 0.00000 0.02223 0.02255 1.42638 A30 1.75532 0.00005 0.00000 0.01473 0.01482 1.77014 A31 1.88517 -0.00030 0.00000 0.01012 0.00909 1.89427 A32 1.56474 0.00015 0.00000 -0.01341 -0.01351 1.55123 A33 1.85906 -0.00020 0.00000 0.00401 0.00348 1.86254 A34 2.09582 -0.00012 0.00000 0.00132 0.00199 2.09781 A35 2.19895 0.00037 0.00000 -0.01017 -0.00982 2.18912 A36 1.58354 -0.00031 0.00000 0.02431 0.02344 1.60697 A37 2.27060 -0.00017 0.00000 -0.02068 -0.02201 2.24859 A38 1.34319 0.00047 0.00000 -0.02171 -0.02028 1.32291 A39 1.86623 -0.00079 0.00000 -0.01353 -0.01575 1.85048 A40 1.71648 -0.00004 0.00000 -0.03097 -0.03032 1.68615 A41 1.56370 0.00066 0.00000 0.02647 0.02750 1.59121 A42 1.86845 0.00049 0.00000 0.00916 0.00994 1.87839 A43 2.20381 0.00018 0.00000 -0.00880 -0.00871 2.19510 A44 2.11006 -0.00066 0.00000 0.00601 0.00527 2.11533 A45 1.90397 0.00028 0.00000 -0.00109 -0.00203 1.90194 A46 2.31998 0.00543 0.00000 0.06249 0.06296 2.38294 A47 2.05923 -0.00571 0.00000 -0.06141 -0.06094 1.99829 A48 1.87582 0.00240 0.00000 0.00496 0.00487 1.88069 A49 1.92377 -0.00046 0.00000 0.00160 0.00175 1.92552 A50 1.87220 -0.00019 0.00000 0.01107 0.01217 1.88437 A51 1.98186 0.00111 0.00000 0.00000 -0.00209 1.97976 A52 1.85413 0.00015 0.00000 -0.00589 -0.00623 1.84790 A53 1.91874 -0.00016 0.00000 -0.00594 -0.00523 1.91351 A54 1.90817 -0.00051 0.00000 -0.00086 -0.00034 1.90783 A55 1.97596 0.00064 0.00000 -0.00138 -0.00338 1.97258 A56 1.91957 0.00012 0.00000 0.00823 0.00583 1.92540 A57 1.86765 0.00019 0.00000 0.00259 0.00393 1.87158 A58 1.92643 -0.00033 0.00000 0.00075 0.00417 1.93061 A59 1.91113 -0.00044 0.00000 -0.00675 -0.00692 1.90421 A60 1.85849 -0.00022 0.00000 -0.00370 -0.00389 1.85460 A61 1.84752 0.00089 0.00000 -0.07599 -0.07845 1.76908 D1 -0.01124 -0.00001 0.00000 -0.04783 -0.04782 -0.05906 D2 2.96553 0.00004 0.00000 -0.04140 -0.04169 2.92384 D3 0.84273 -0.00005 0.00000 -0.04008 -0.04103 0.80170 D4 -2.98880 -0.00006 0.00000 -0.02208 -0.02196 -3.01076 D5 -0.01203 -0.00001 0.00000 -0.01566 -0.01582 -0.02785 D6 -2.13483 -0.00009 0.00000 -0.01434 -0.01517 -2.15000 D7 -0.88578 0.00001 0.00000 -0.05007 -0.04925 -0.93503 D8 2.09099 0.00006 0.00000 -0.04365 -0.04311 2.04787 D9 -0.03181 -0.00003 0.00000 -0.04232 -0.04246 -0.07427 D10 -2.92915 -0.00054 0.00000 0.01341 0.01321 -2.91593 D11 0.59966 -0.00010 0.00000 0.00741 0.00593 0.60559 D12 0.04862 -0.00052 0.00000 -0.01238 -0.01278 0.03584 D13 -2.70576 -0.00008 0.00000 -0.01838 -0.02006 -2.72582 D14 0.05978 -0.00022 0.00000 0.07929 0.07945 0.13923 D15 2.03571 0.00009 0.00000 0.10639 0.10564 2.14135 D16 -2.15995 -0.00042 0.00000 0.09179 0.09212 -2.06783 D17 2.22742 0.00023 0.00000 0.06662 0.06724 2.29467 D18 -2.07983 0.00055 0.00000 0.09372 0.09343 -1.98640 D19 0.00770 0.00003 0.00000 0.07912 0.07991 0.08761 D20 2.96751 0.00025 0.00000 0.01492 0.01484 2.98234 D21 -0.60838 -0.00002 0.00000 0.00606 0.00688 -0.60150 D22 -0.00888 0.00019 0.00000 0.00981 0.00993 0.00105 D23 2.69842 -0.00008 0.00000 0.00095 0.00198 2.70039 D24 -1.88045 -0.00006 0.00000 0.09394 0.09473 -1.78572 D25 0.05973 -0.00022 0.00000 0.07878 0.07833 0.13807 D26 2.27360 0.00012 0.00000 0.07015 0.06981 2.34341 D27 2.21979 -0.00038 0.00000 0.09863 0.09933 2.31913 D28 -2.12321 -0.00054 0.00000 0.08346 0.08294 -2.04027 D29 0.09066 -0.00020 0.00000 0.07484 0.07441 0.16507 D30 1.24772 -0.00010 0.00000 0.06588 0.06654 1.31426 D31 -3.09125 -0.00040 0.00000 0.07984 0.07991 -3.01134 D32 -0.85683 -0.00001 0.00000 0.06587 0.06597 -0.79086 D33 -0.81045 -0.00055 0.00000 0.05601 0.05710 -0.75335 D34 1.13376 -0.00085 0.00000 0.06996 0.07047 1.20423 D35 -2.91500 -0.00046 0.00000 0.05600 0.05654 -2.85847 D36 0.61274 0.00039 0.00000 0.08015 0.07912 0.69186 D37 2.77684 0.00052 0.00000 0.08640 0.08657 2.86341 D38 -1.49442 0.00042 0.00000 0.08765 0.08714 -1.40728 D39 -2.94381 -0.00005 0.00000 0.07005 0.06993 -2.87387 D40 -0.77971 0.00007 0.00000 0.07631 0.07739 -0.70232 D41 1.23222 -0.00003 0.00000 0.07756 0.07796 1.31017 D42 -1.13763 0.00007 0.00000 0.08038 0.08062 -1.05701 D43 1.02646 0.00020 0.00000 0.08663 0.08808 1.11454 D44 3.03839 0.00010 0.00000 0.08788 0.08865 3.12704 D45 -3.07469 0.00017 0.00000 0.08107 0.08074 -2.99395 D46 -1.14152 0.00047 0.00000 0.07548 0.07636 -1.06516 D47 0.97376 -0.00009 0.00000 0.08350 0.08337 1.05713 D48 -1.01621 0.00083 0.00000 0.07770 0.07757 -0.93864 D49 0.91696 0.00113 0.00000 0.07211 0.07319 0.99015 D50 3.03224 0.00057 0.00000 0.08013 0.08020 3.11244 D51 -2.70252 -0.00075 0.00000 0.08368 0.08460 -2.61792 D52 1.56923 -0.00058 0.00000 0.08370 0.08429 1.65352 D53 -0.54099 -0.00050 0.00000 0.07709 0.07754 -0.46346 D54 0.80831 -0.00008 0.00000 0.07763 0.07751 0.88581 D55 -1.20313 0.00008 0.00000 0.07765 0.07720 -1.12593 D56 2.96984 0.00016 0.00000 0.07104 0.07044 3.04028 D57 -0.99486 0.00025 0.00000 0.07516 0.07526 -0.91960 D58 -3.00630 0.00041 0.00000 0.07517 0.07495 -2.93134 D59 1.16667 0.00050 0.00000 0.06857 0.06820 1.23487 D60 1.80656 -0.00002 0.00000 0.02246 0.02105 1.82760 D61 1.96487 -0.00038 0.00000 0.06812 0.06705 2.03192 D62 0.00054 -0.00001 0.00000 0.04988 0.04987 0.05041 D63 -2.64635 -0.00020 0.00000 0.06145 0.06049 -2.58586 D64 -1.34514 0.00035 0.00000 0.04320 0.04261 -1.30253 D65 -1.18683 0.00000 0.00000 0.08886 0.08861 -1.09822 D66 3.13203 0.00037 0.00000 0.07062 0.07143 -3.07972 D67 0.48514 0.00018 0.00000 0.08219 0.08206 0.56719 D68 0.17689 0.00076 0.00000 -0.12259 -0.12241 0.05448 D69 0.33520 0.00041 0.00000 -0.07693 -0.07640 0.25880 D70 -1.62913 0.00078 0.00000 -0.09517 -0.09358 -1.72271 D71 2.00717 0.00059 0.00000 -0.08360 -0.08296 1.92420 D72 0.02103 -0.00004 0.00000 -0.04149 -0.04140 -0.02038 D73 -3.11269 -0.00031 0.00000 -0.05740 -0.05854 3.11196 D74 1.66122 -0.00163 0.00000 0.00960 0.00418 1.66540 D75 0.15924 -0.00049 0.00000 0.13044 0.12768 0.28692 D76 -1.76040 0.00257 0.00000 0.13782 0.13279 -1.62761 D77 2.51539 -0.00122 0.00000 0.11306 0.11600 2.63139 D78 -0.03136 -0.00002 0.00000 -0.04196 -0.04252 -0.07388 D79 -0.52110 -0.00002 0.00000 -0.06899 -0.06820 -0.58930 D80 -2.34673 0.00015 0.00000 -0.03263 -0.03200 -2.37873 D81 1.26548 0.00030 0.00000 -0.04908 -0.04873 1.21674 D82 0.42169 0.00003 0.00000 -0.06911 -0.07080 0.35089 D83 -0.06805 0.00004 0.00000 -0.09614 -0.09648 -0.16453 D84 -1.89367 0.00020 0.00000 -0.05977 -0.06029 -1.95396 D85 1.71853 0.00035 0.00000 -0.07623 -0.07702 1.64151 D86 2.29473 -0.00012 0.00000 -0.04656 -0.04863 2.24610 D87 1.80499 -0.00011 0.00000 -0.07359 -0.07431 1.73068 D88 -0.02064 0.00005 0.00000 -0.03723 -0.03811 -0.05875 D89 -2.69162 0.00020 0.00000 -0.05368 -0.05484 -2.74646 D90 -1.37942 -0.00011 0.00000 -0.05440 -0.05530 -1.43472 D91 -1.86916 -0.00011 0.00000 -0.08143 -0.08098 -1.95014 D92 2.58840 0.00006 0.00000 -0.04506 -0.04478 2.54361 D93 -0.08259 0.00021 0.00000 -0.06151 -0.06151 -0.14410 D94 -1.81566 -0.00001 0.00000 -0.01834 -0.01615 -1.83181 D95 1.32716 -0.00019 0.00000 -0.01260 -0.01170 1.31546 D96 -1.89692 0.00066 0.00000 0.03746 0.03987 -1.85705 D97 1.24590 0.00048 0.00000 0.04320 0.04432 1.29022 D98 0.03446 -0.00008 0.00000 0.01347 0.01390 0.04836 D99 -3.10591 -0.00026 0.00000 0.01920 0.01835 -3.08756 D100 2.73594 0.00004 0.00000 0.02396 0.02507 2.76101 D101 -0.40442 -0.00014 0.00000 0.02970 0.02952 -0.37491 D102 -0.03382 0.00002 0.00000 0.01772 0.01764 -0.01619 D103 3.10675 0.00018 0.00000 0.01306 0.01436 3.12112 D104 -0.04865 0.00002 0.00000 -0.11341 -0.11339 -0.16204 D105 -2.20899 -0.00035 0.00000 -0.12377 -0.12176 -2.33075 D106 2.03369 0.00037 0.00000 -0.11568 -0.11534 1.91834 D107 2.11561 0.00010 0.00000 -0.11589 -0.11662 1.99899 D108 -0.04473 -0.00027 0.00000 -0.12625 -0.12499 -0.16972 D109 -2.08524 0.00045 0.00000 -0.11816 -0.11857 -2.20381 D110 -2.13853 -0.00011 0.00000 -0.12688 -0.12728 -2.26581 D111 1.98431 -0.00048 0.00000 -0.13724 -0.13565 1.84867 D112 -0.05619 0.00025 0.00000 -0.12915 -0.12923 -0.18542 D113 -0.79018 0.00003 0.00000 -0.10365 -0.10189 -0.89207 D114 1.40240 0.00070 0.00000 -0.09898 -0.09901 1.30338 D115 -2.80790 -0.00014 0.00000 -0.10882 -0.10731 -2.91522 Item Value Threshold Converged? Maximum Force 0.011823 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.293318 0.001800 NO RMS Displacement 0.064397 0.001200 NO Predicted change in Energy=-1.309611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206018 -0.773767 0.733953 2 6 0 -2.205967 -0.853288 -0.666716 3 6 0 -1.354019 -0.000780 -1.375817 4 6 0 -1.301860 0.102474 1.338878 5 1 0 -2.765101 -1.504417 1.336344 6 1 0 -2.746057 -1.665860 -1.173108 7 1 0 -1.212094 -0.132435 -2.460997 8 1 0 -1.111696 0.050577 2.423813 9 6 0 1.470640 0.023780 -1.039706 10 6 0 0.429121 -0.995721 -0.720464 11 6 0 0.388924 -1.108430 0.686298 12 6 0 1.447440 -0.233296 1.236203 13 8 0 2.078736 0.451524 0.169701 14 1 0 0.213438 -1.801902 -1.427566 15 1 0 0.018035 -1.968841 1.247455 16 8 0 1.895017 0.028455 2.340968 17 8 0 1.867716 0.535882 -2.074341 18 6 0 -0.949287 1.395326 0.682735 19 1 0 0.099837 1.697098 0.952843 20 1 0 -1.618769 2.194475 1.107877 21 6 0 -1.100307 1.366003 -0.841945 22 1 0 -0.197045 1.818007 -1.338390 23 1 0 -1.977450 2.008140 -1.138015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.403027 1.398360 0.000000 4 C 1.396865 2.398603 2.717159 0.000000 5 H 1.099682 2.179185 3.407036 2.173288 0.000000 6 H 2.173558 1.099274 2.179759 3.394522 2.514712 7 H 3.406890 2.174134 1.102312 3.808187 4.325964 8 H 2.175479 3.400848 3.807696 1.102697 2.516813 9 C 4.159298 3.798132 2.844692 3.653849 5.091415 10 C 3.018037 2.639481 2.144524 2.905721 3.833052 11 C 2.616867 2.937550 2.918400 2.179656 3.244571 12 C 3.727213 4.165678 3.837302 2.771630 4.401282 13 O 4.492086 4.556403 3.791703 3.594056 5.352525 14 H 3.403379 2.707818 2.388229 3.684560 4.074235 15 H 2.576489 3.139218 3.554905 2.457809 2.823020 16 O 4.477113 5.161560 4.936759 3.351072 5.007561 17 O 5.118300 4.528365 3.339987 4.678046 6.103981 18 C 2.507381 2.908011 2.520032 1.492079 3.483231 19 H 3.386747 3.800549 3.227870 2.157917 4.313311 20 H 3.048793 3.575310 3.325354 2.128441 3.879186 21 C 2.878309 2.485648 1.489123 2.528462 3.969357 22 H 3.879157 3.409212 2.155916 3.366219 4.978716 23 H 3.360880 2.908972 2.116832 3.197340 4.368170 6 7 8 9 10 6 H 0.000000 7 H 2.522517 0.000000 8 H 4.307567 4.889268 0.000000 9 C 4.544580 3.039989 4.320317 0.000000 10 C 3.276542 2.543286 3.654495 1.491999 0.000000 11 C 3.687306 3.663508 2.571793 2.330472 1.411842 12 C 5.044049 4.555500 2.835521 2.290500 2.333841 13 O 5.437378 4.253369 3.926912 1.419652 2.368152 14 H 2.973528 2.426364 4.474458 2.250357 1.093819 15 H 3.686615 4.317200 2.595797 3.363287 2.233530 16 O 6.062920 5.721792 3.007935 3.407210 3.545442 17 O 5.191029 3.175119 5.417176 1.220814 2.499669 18 C 4.005421 3.505164 2.205919 3.271696 3.096140 19 H 4.891653 4.089335 2.518451 2.940977 3.187422 20 H 4.623403 4.279809 2.566146 4.343786 4.208805 21 C 3.465596 2.208878 3.520746 2.906965 2.816319 22 H 4.319966 2.468764 4.256120 2.467719 2.948047 23 H 3.753700 2.630231 4.155502 3.979532 3.871578 11 12 13 14 15 11 C 0.000000 12 C 1.479429 0.000000 13 O 2.357074 1.415959 0.000000 14 H 2.231618 3.328505 3.332946 0.000000 15 H 1.092136 2.248430 3.356517 2.687338 0.000000 16 O 2.509733 1.220387 2.219717 4.514395 2.950936 17 O 3.537190 3.424612 2.255519 2.936015 4.552942 18 C 2.838947 2.950092 3.212926 4.003445 3.545736 19 H 2.832950 2.371233 2.465929 4.233468 3.678667 20 H 3.888154 3.913078 4.193995 5.075085 4.475691 21 C 3.267439 3.656156 3.459193 3.479153 4.091145 22 H 3.606488 3.679769 3.052998 3.644200 4.590541 23 H 4.317506 4.731894 4.537160 4.404572 5.048644 16 17 18 19 20 16 O 0.000000 17 O 4.444455 0.000000 18 C 3.564848 4.034305 0.000000 19 H 2.816724 3.692920 1.124583 0.000000 20 H 4.307998 5.003301 1.125873 1.795836 0.000000 21 C 4.570770 3.319196 1.532422 2.184316 2.181049 22 H 4.595312 2.539430 2.197606 2.313548 2.854338 23 H 5.569423 4.222505 2.178942 2.963706 2.281974 21 22 23 21 C 0.000000 22 H 1.125454 0.000000 23 H 1.126666 1.801705 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 -2.191790 1.045564 0.495851 2 6 0 -2.366390 -0.321515 0.758163 3 6 0 -1.545371 -1.232311 0.086012 4 6 0 -1.159002 1.418730 -0.367473 5 1 0 -2.726730 1.802214 1.087983 6 1 0 -3.022185 -0.646459 1.578375 7 1 0 -1.545365 -2.297111 0.371129 8 1 0 -0.843864 2.472838 -0.441536 9 6 0 1.293227 -1.213626 0.271181 10 6 0 0.225212 -0.642244 1.142345 11 6 0 0.346582 0.762267 1.065416 12 6 0 1.525466 1.064586 0.224258 13 8 0 2.072581 -0.150191 -0.255244 14 1 0 -0.133145 -1.201027 2.011701 15 1 0 -0.016621 1.476041 1.807959 16 8 0 2.121025 2.065948 -0.138962 17 8 0 1.599536 -2.347153 -0.063003 18 6 0 -0.793383 0.552638 -1.526139 19 1 0 0.300073 0.661344 -1.765354 20 1 0 -1.345792 0.931666 -2.431000 21 6 0 -1.128765 -0.927027 -1.310673 22 1 0 -0.260954 -1.577817 -1.610713 23 1 0 -1.985263 -1.212893 -1.984519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202252 0.8889080 0.6793163 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 471.0336240208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998780 0.028817 0.000978 0.040079 Ang= 5.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487529509118E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.003263485 0.000474375 -0.007585337 2 6 -0.000660226 0.001978570 0.007433190 3 6 -0.001091320 -0.002192755 0.002871456 4 6 -0.000165790 0.000066447 -0.002589721 5 1 -0.000002326 0.000230146 -0.000650448 6 1 -0.000074743 0.000603522 -0.000197440 7 1 0.000241830 0.000060866 0.000229165 8 1 -0.000544787 -0.000018233 -0.000158260 9 6 0.002255779 -0.000202908 0.006833538 10 6 0.000393980 0.001049304 -0.000540326 11 6 -0.003476917 0.000107511 0.001187203 12 6 0.007093839 0.005116356 -0.004392853 13 8 -0.005855259 -0.003928377 -0.010707578 14 1 0.000022279 0.000272340 0.000021181 15 1 0.001266482 -0.000463338 0.000205157 16 8 -0.002384563 -0.001909241 0.002601407 17 8 0.001887070 -0.000142577 0.003891399 18 6 -0.001121273 -0.000650496 -0.006155766 19 1 -0.000621641 0.000221082 0.000069786 20 1 -0.000559566 -0.000980187 -0.000802689 21 6 0.000335355 0.001069115 0.005866548 22 1 -0.000631144 -0.000694413 0.002051349 23 1 0.000429456 -0.000067109 0.000519040 ------------------------------------------------------------------- Cartesian Forces: Max 0.010707578 RMS 0.002942149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010208339 RMS 0.001366045 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05890 -0.00067 0.00376 0.00587 0.00799 Eigenvalues --- 0.00956 0.01180 0.01490 0.01543 0.01800 Eigenvalues --- 0.01890 0.02106 0.02312 0.02475 0.02520 Eigenvalues --- 0.02686 0.02922 0.03180 0.03294 0.03500 Eigenvalues --- 0.03656 0.03898 0.04074 0.04189 0.04223 Eigenvalues --- 0.04491 0.05216 0.05468 0.05655 0.06452 Eigenvalues --- 0.06833 0.07378 0.07758 0.08963 0.09283 Eigenvalues --- 0.09990 0.11495 0.11779 0.13006 0.17982 Eigenvalues --- 0.21427 0.29877 0.30377 0.34432 0.37020 Eigenvalues --- 0.38074 0.39553 0.39865 0.40190 0.40348 Eigenvalues --- 0.40707 0.41325 0.41611 0.41857 0.43169 Eigenvalues --- 0.49596 0.54789 0.62721 0.64575 0.70579 Eigenvalues --- 0.79039 1.61170 1.62411 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D37 D36 1 -0.44276 -0.41459 0.17628 0.17576 0.17457 D3 D11 D7 D21 D52 1 -0.17066 0.16433 0.16414 -0.16308 -0.15488 RFO step: Lambda0=8.631031655D-05 Lambda=-2.11701788D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08084266 RMS(Int)= 0.00394102 Iteration 2 RMS(Cart)= 0.00456355 RMS(Int)= 0.00168560 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00168556 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 -0.00763 0.00000 -0.00872 -0.00683 2.64431 R2 2.63969 -0.00178 0.00000 -0.00460 -0.00278 2.63691 R3 2.07810 -0.00051 0.00000 -0.00048 -0.00048 2.07762 R4 4.94516 -0.00052 0.00000 0.03474 0.03494 4.98010 R5 2.64252 -0.00203 0.00000 -0.00531 -0.00371 2.63881 R6 2.07733 -0.00032 0.00000 0.00037 0.00037 2.07770 R7 4.98790 0.00012 0.00000 -0.01765 -0.01847 4.96943 R8 2.08307 -0.00020 0.00000 0.00029 0.00029 2.08336 R9 4.05256 -0.00056 0.00000 0.02355 0.02115 4.07372 R10 2.81403 -0.00045 0.00000 0.00470 0.00313 2.81717 R11 2.08379 -0.00025 0.00000 -0.00070 -0.00070 2.08310 R12 4.11895 -0.00002 0.00000 -0.00564 -0.00768 4.11128 R13 2.81962 -0.00227 0.00000 -0.00440 -0.00322 2.81640 R14 2.81947 -0.00152 0.00000 -0.00302 -0.00410 2.81536 R15 2.68275 -0.01021 0.00000 -0.00900 -0.00833 2.67442 R16 2.30700 -0.00274 0.00000 -0.00043 -0.00043 2.30657 R17 4.66331 0.00102 0.00000 -0.10117 -0.09841 4.56490 R18 2.66799 -0.00326 0.00000 0.00464 0.00171 2.66971 R19 2.06702 -0.00022 0.00000 -0.00121 -0.00121 2.06581 R20 2.79572 0.00113 0.00000 0.01020 0.00927 2.80499 R21 2.06384 0.00004 0.00000 0.00063 0.00063 2.06447 R22 2.67578 -0.00141 0.00000 -0.00377 -0.00418 2.67160 R23 2.30620 0.00107 0.00000 0.00023 0.00023 2.30643 R24 2.12515 -0.00050 0.00000 -0.00090 -0.00090 2.12426 R25 2.12759 -0.00067 0.00000 0.00044 0.00044 2.12804 R26 2.89586 -0.00850 0.00000 -0.00889 -0.00805 2.88781 R27 2.12680 -0.00082 0.00000 -0.00526 -0.00241 2.12439 R28 2.12909 -0.00051 0.00000 -0.00099 -0.00099 2.12810 A1 2.05770 0.00068 0.00000 0.00222 0.00063 2.05833 A2 2.10512 -0.00025 0.00000 -0.00166 -0.00132 2.10380 A3 1.54533 0.00083 0.00000 0.01774 0.01573 1.56106 A4 2.10440 -0.00031 0.00000 0.00177 0.00285 2.10725 A5 2.01435 -0.00024 0.00000 0.00620 0.00822 2.02257 A6 2.06207 -0.00037 0.00000 0.00309 0.00226 2.06433 A7 2.09648 0.00049 0.00000 0.00140 0.00206 2.09854 A8 1.59422 0.00005 0.00000 -0.00670 -0.00887 1.58535 A9 2.11341 -0.00013 0.00000 -0.00490 -0.00484 2.10858 A10 2.02776 -0.00011 0.00000 -0.00890 -0.00696 2.02081 A11 2.10000 0.00021 0.00000 -0.00038 -0.00017 2.09982 A12 2.07323 -0.00039 0.00000 0.01060 0.01127 2.08450 A13 1.70962 -0.00063 0.00000 -0.00400 -0.00193 1.70768 A14 2.02710 0.00005 0.00000 -0.00329 -0.00368 2.02342 A15 1.74630 0.00006 0.00000 0.00444 0.00064 1.74694 A16 2.10387 0.00030 0.00000 0.00106 0.00058 2.10446 A17 2.10139 -0.00038 0.00000 -0.01147 -0.01093 2.09046 A18 1.70586 -0.00020 0.00000 -0.00814 -0.00667 1.69919 A19 2.01828 -0.00010 0.00000 0.00290 0.00327 2.02155 A20 1.73799 0.00046 0.00000 0.00884 0.00516 1.74315 A21 1.89929 0.00160 0.00000 0.00288 0.00174 1.90103 A22 2.33925 0.00192 0.00000 0.00768 0.00612 2.34537 A23 1.62178 -0.00084 0.00000 0.00600 -0.00064 1.62114 A24 2.04460 -0.00352 0.00000 -0.01047 -0.00782 2.03678 A25 1.74519 -0.00029 0.00000 -0.16275 -0.16127 1.58392 A26 1.38191 0.00114 0.00000 0.12624 0.13009 1.51201 A27 2.29748 0.00045 0.00000 -0.00759 -0.01071 2.28677 A28 1.52638 -0.00027 0.00000 0.03418 0.03367 1.56005 A29 1.42638 0.00020 0.00000 -0.03888 -0.03781 1.38857 A30 1.77014 0.00103 0.00000 -0.02958 -0.02943 1.74071 A31 1.89427 -0.00068 0.00000 -0.00940 -0.01152 1.88274 A32 1.55123 -0.00003 0.00000 0.01760 0.01781 1.56904 A33 1.86254 -0.00052 0.00000 0.00364 0.00362 1.86617 A34 2.09781 0.00003 0.00000 0.00250 0.00298 2.10079 A35 2.18912 0.00037 0.00000 0.00353 0.00377 2.19289 A36 1.60697 -0.00061 0.00000 -0.02959 -0.03086 1.57611 A37 2.24859 0.00082 0.00000 0.03041 0.02831 2.27690 A38 1.32291 0.00048 0.00000 0.02783 0.02973 1.35264 A39 1.85048 -0.00068 0.00000 0.02187 0.01847 1.86895 A40 1.68615 0.00121 0.00000 0.03868 0.03943 1.72559 A41 1.59121 0.00004 0.00000 -0.02808 -0.02670 1.56450 A42 1.87839 -0.00085 0.00000 -0.00747 -0.00646 1.87194 A43 2.19510 0.00033 0.00000 0.00105 0.00119 2.19628 A44 2.11533 0.00031 0.00000 -0.00599 -0.00706 2.10827 A45 1.90194 -0.00174 0.00000 0.00219 0.00083 1.90277 A46 2.38294 -0.00356 0.00000 -0.01293 -0.01225 2.37069 A47 1.99829 0.00531 0.00000 0.01073 0.01142 2.00972 A48 1.88069 0.00150 0.00000 0.00167 0.00200 1.88269 A49 1.92552 -0.00025 0.00000 0.00089 0.00083 1.92635 A50 1.88437 0.00012 0.00000 -0.01049 -0.00864 1.87573 A51 1.97976 0.00020 0.00000 0.00491 0.00196 1.98173 A52 1.84790 0.00025 0.00000 0.00608 0.00562 1.85352 A53 1.91351 0.00022 0.00000 0.00132 0.00239 1.91590 A54 1.90783 -0.00054 0.00000 -0.00283 -0.00214 1.90569 A55 1.97258 0.00015 0.00000 0.00768 0.00565 1.97823 A56 1.92540 0.00009 0.00000 0.00554 0.00231 1.92772 A57 1.87158 0.00007 0.00000 0.00072 0.00206 1.87363 A58 1.93061 -0.00022 0.00000 -0.01531 -0.01164 1.91897 A59 1.90421 -0.00049 0.00000 0.00241 0.00235 1.90657 A60 1.85460 0.00042 0.00000 -0.00106 -0.00068 1.85393 A61 1.76908 0.00053 0.00000 0.08136 0.07583 1.84491 D1 -0.05906 0.00064 0.00000 0.03962 0.03986 -0.01920 D2 2.92384 0.00055 0.00000 0.03629 0.03582 2.95966 D3 0.80170 0.00046 0.00000 0.05126 0.04964 0.85134 D4 -3.01076 0.00001 0.00000 0.02572 0.02640 -2.98436 D5 -0.02785 -0.00009 0.00000 0.02240 0.02235 -0.00550 D6 -2.15000 -0.00017 0.00000 0.03736 0.03617 -2.11382 D7 -0.93503 0.00020 0.00000 0.04440 0.04640 -0.88864 D8 2.04787 0.00010 0.00000 0.04108 0.04235 2.09022 D9 -0.07427 0.00002 0.00000 0.05604 0.05617 -0.01810 D10 -2.91593 -0.00065 0.00000 -0.01484 -0.01475 -2.93069 D11 0.60559 -0.00009 0.00000 0.00752 0.00550 0.61109 D12 0.03584 0.00000 0.00000 -0.00134 -0.00174 0.03411 D13 -2.72582 0.00055 0.00000 0.02102 0.01851 -2.70730 D14 0.13923 0.00014 0.00000 -0.10641 -0.10554 0.03369 D15 2.14135 -0.00122 0.00000 -0.13071 -0.13149 2.00986 D16 -2.06783 -0.00031 0.00000 -0.11207 -0.11094 -2.17878 D17 2.29467 0.00024 0.00000 -0.09674 -0.09569 2.19898 D18 -1.98640 -0.00111 0.00000 -0.12104 -0.12164 -2.10804 D19 0.08761 -0.00021 0.00000 -0.10240 -0.10109 -0.01349 D20 2.98234 -0.00002 0.00000 -0.01541 -0.01566 2.96668 D21 -0.60150 -0.00031 0.00000 0.00127 0.00273 -0.59877 D22 0.00105 0.00002 0.00000 -0.01266 -0.01225 -0.01120 D23 2.70039 -0.00027 0.00000 0.00403 0.00613 2.70653 D24 -1.78572 0.00095 0.00000 -0.13874 -0.13733 -1.92305 D25 0.13807 0.00013 0.00000 -0.10406 -0.10430 0.03377 D26 2.34341 0.00053 0.00000 -0.10143 -0.10212 2.24129 D27 2.31913 0.00039 0.00000 -0.13296 -0.13186 2.18727 D28 -2.04027 -0.00043 0.00000 -0.09829 -0.09883 -2.13910 D29 0.16507 -0.00003 0.00000 -0.09565 -0.09665 0.06842 D30 1.31426 0.00008 0.00000 -0.09544 -0.09493 1.21933 D31 -3.01134 -0.00028 0.00000 -0.10787 -0.10739 -3.11873 D32 -0.79086 -0.00005 0.00000 -0.09907 -0.09883 -0.88969 D33 -0.75335 0.00018 0.00000 -0.09202 -0.09071 -0.84406 D34 1.20423 -0.00018 0.00000 -0.10444 -0.10317 1.10107 D35 -2.85847 0.00006 0.00000 -0.09564 -0.09461 -2.95308 D36 0.69186 0.00005 0.00000 -0.09128 -0.09268 0.59918 D37 2.86341 -0.00006 0.00000 -0.10146 -0.10204 2.76138 D38 -1.40728 0.00052 0.00000 -0.09944 -0.10049 -1.50777 D39 -2.87387 -0.00019 0.00000 -0.07474 -0.07441 -2.94829 D40 -0.70232 -0.00030 0.00000 -0.08492 -0.08377 -0.78609 D41 1.31017 0.00028 0.00000 -0.08290 -0.08222 1.22796 D42 -1.05701 -0.00086 0.00000 -0.07792 -0.07742 -1.13442 D43 1.11454 -0.00098 0.00000 -0.08810 -0.08677 1.02777 D44 3.12704 -0.00039 0.00000 -0.08608 -0.08522 3.04182 D45 -2.99395 -0.00007 0.00000 -0.10479 -0.10542 -3.09938 D46 -1.06516 -0.00070 0.00000 -0.09415 -0.09300 -1.15816 D47 1.05713 -0.00027 0.00000 -0.10070 -0.10092 0.95621 D48 -0.93864 -0.00011 0.00000 -0.10176 -0.10253 -1.04117 D49 0.99015 -0.00075 0.00000 -0.09112 -0.09011 0.90004 D50 3.11244 -0.00031 0.00000 -0.09767 -0.09803 3.01441 D51 -2.61792 -0.00036 0.00000 -0.10133 -0.09967 -2.71760 D52 1.65352 -0.00058 0.00000 -0.10314 -0.10195 1.55156 D53 -0.46346 -0.00011 0.00000 -0.09533 -0.09445 -0.55791 D54 0.88581 0.00008 0.00000 -0.07983 -0.07998 0.80584 D55 -1.12593 -0.00014 0.00000 -0.08165 -0.08226 -1.20819 D56 3.04028 0.00033 0.00000 -0.07383 -0.07476 2.96553 D57 -0.91960 0.00009 0.00000 -0.07605 -0.07604 -0.99564 D58 -2.93134 -0.00013 0.00000 -0.07787 -0.07832 -3.00966 D59 1.23487 0.00034 0.00000 -0.07005 -0.07081 1.16405 D60 1.82760 -0.00058 0.00000 0.00479 0.00313 1.83073 D61 2.03192 -0.00042 0.00000 -0.06511 -0.06637 1.96555 D62 0.05041 0.00008 0.00000 -0.04375 -0.04297 0.00745 D63 -2.58586 0.00017 0.00000 -0.06147 -0.06236 -2.64822 D64 -1.30253 -0.00065 0.00000 -0.00597 -0.00648 -1.30902 D65 -1.09822 -0.00049 0.00000 -0.07588 -0.07598 -1.17420 D66 -3.07972 0.00001 0.00000 -0.05451 -0.05258 -3.13230 D67 0.56719 0.00010 0.00000 -0.07223 -0.07198 0.49521 D68 0.05448 -0.00017 0.00000 0.17538 0.17429 0.22877 D69 0.25880 -0.00001 0.00000 0.10548 0.10478 0.36358 D70 -1.72271 0.00049 0.00000 0.12684 0.12819 -1.59452 D71 1.92420 0.00059 0.00000 0.10912 0.10879 2.03300 D72 -0.02038 -0.00008 0.00000 0.02521 0.02469 0.00431 D73 3.11196 0.00001 0.00000 0.03403 0.03247 -3.13875 D74 1.66540 -0.00074 0.00000 -0.02685 -0.03255 1.63284 D75 0.28692 -0.00025 0.00000 -0.17294 -0.17637 0.11055 D76 -1.62761 -0.00168 0.00000 -0.15804 -0.16404 -1.79165 D77 2.63139 0.00177 0.00000 -0.18094 -0.17669 2.45471 D78 -0.07388 0.00014 0.00000 0.05626 0.05595 -0.01793 D79 -0.58930 0.00057 0.00000 0.08766 0.08961 -0.49969 D80 -2.37873 -0.00020 0.00000 0.03890 0.04073 -2.33800 D81 1.21674 0.00023 0.00000 0.06883 0.06985 1.28660 D82 0.35089 -0.00024 0.00000 0.09764 0.09502 0.44591 D83 -0.16453 0.00019 0.00000 0.12903 0.12868 -0.03585 D84 -1.95396 -0.00058 0.00000 0.08027 0.07980 -1.87416 D85 1.64151 -0.00015 0.00000 0.11021 0.10892 1.75044 D86 2.24610 0.00041 0.00000 0.06156 0.05840 2.30450 D87 1.73068 0.00083 0.00000 0.09296 0.09206 1.82273 D88 -0.05875 0.00007 0.00000 0.04420 0.04317 -0.01558 D89 -2.74646 0.00049 0.00000 0.07413 0.07230 -2.67416 D90 -1.43472 0.00016 0.00000 0.08009 0.07882 -1.35590 D91 -1.95014 0.00059 0.00000 0.11149 0.11248 -1.83767 D92 2.54361 -0.00018 0.00000 0.06273 0.06359 2.60720 D93 -0.14410 0.00025 0.00000 0.09266 0.09272 -0.05138 D94 -1.83181 0.00109 0.00000 0.00070 0.00417 -1.82764 D95 1.31546 0.00076 0.00000 0.00252 0.00389 1.31935 D96 -1.85705 0.00038 0.00000 -0.06655 -0.06297 -1.92002 D97 1.29022 0.00006 0.00000 -0.06473 -0.06326 1.22697 D98 0.04836 -0.00009 0.00000 -0.03022 -0.02954 0.01881 D99 -3.08756 -0.00041 0.00000 -0.02840 -0.02982 -3.11738 D100 2.76101 -0.00046 0.00000 -0.05628 -0.05433 2.70668 D101 -0.37491 -0.00079 0.00000 -0.05446 -0.05461 -0.42952 D102 -0.01619 0.00010 0.00000 0.00209 0.00214 -0.01405 D103 3.12112 0.00032 0.00000 0.00064 0.00227 3.12339 D104 -0.16204 0.00044 0.00000 0.12880 0.12923 -0.03281 D105 -2.33075 0.00038 0.00000 0.12757 0.13097 -2.19978 D106 1.91834 0.00029 0.00000 0.13622 0.13706 2.05541 D107 1.99899 0.00042 0.00000 0.13450 0.13357 2.13256 D108 -0.16972 0.00037 0.00000 0.13328 0.13531 -0.03441 D109 -2.20381 0.00028 0.00000 0.14193 0.14140 -2.06241 D110 -2.26581 0.00054 0.00000 0.14094 0.14045 -2.12536 D111 1.84867 0.00048 0.00000 0.13971 0.14219 1.99086 D112 -0.18542 0.00039 0.00000 0.14836 0.14828 -0.03714 D113 -0.89207 0.00060 0.00000 0.12641 0.12810 -0.76397 D114 1.30338 0.00070 0.00000 0.12925 0.12862 1.43201 D115 -2.91522 0.00024 0.00000 0.12335 0.12488 -2.79034 Item Value Threshold Converged? Maximum Force 0.010208 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.386832 0.001800 NO RMS Displacement 0.080528 0.001200 NO Predicted change in Energy=-1.971110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213008 -0.803755 0.709094 2 6 0 -2.205694 -0.824431 -0.690044 3 6 0 -1.335538 0.038188 -1.359852 4 6 0 -1.330941 0.063627 1.354636 5 1 0 -2.769868 -1.563440 1.276125 6 1 0 -2.754231 -1.606004 -1.235103 7 1 0 -1.179928 -0.061974 -2.446676 8 1 0 -1.154785 -0.020840 2.439514 9 6 0 1.472285 -0.073749 -1.122240 10 6 0 0.415095 -1.039763 -0.711448 11 6 0 0.409170 -1.066867 0.701027 12 6 0 1.471656 -0.139305 1.163636 13 8 0 2.087813 0.453704 0.037858 14 1 0 0.142585 -1.872050 -1.365726 15 1 0 0.089267 -1.905843 1.323341 16 8 0 1.919153 0.210221 2.244017 17 8 0 1.888098 0.331180 -2.195998 18 6 0 -1.018120 1.388185 0.747258 19 1 0 -0.019938 1.758263 1.108221 20 1 0 -1.781877 2.123265 1.127328 21 6 0 -1.045041 1.380784 -0.780651 22 1 0 -0.074596 1.780640 -1.183297 23 1 0 -1.848322 2.082971 -1.141020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399309 0.000000 3 C 2.399866 1.396397 0.000000 4 C 1.395392 2.394693 2.714611 0.000000 5 H 1.099427 2.174913 3.401601 2.173482 0.000000 6 H 2.171734 1.099472 2.175228 3.394138 2.511637 7 H 3.402408 2.172394 1.102467 3.806384 4.317587 8 H 2.174200 3.397690 3.804121 1.102327 2.518250 9 C 4.179483 3.778604 2.820082 3.743242 5.095802 10 C 2.996759 2.629708 2.155718 2.921441 3.790604 11 C 2.635358 2.971762 2.917597 2.175593 3.268579 12 C 3.771585 4.174737 3.778867 2.816418 4.475639 13 O 4.530874 4.538465 3.720965 3.684283 5.403632 14 H 3.315863 2.658658 2.415344 3.649451 3.944236 15 H 2.625332 3.238830 3.606779 2.428329 2.879952 16 O 4.523150 5.166583 4.859061 3.372773 5.105840 17 O 5.152350 4.512479 3.343174 4.800083 6.110800 18 C 2.496761 2.893413 2.522530 1.490376 3.472811 19 H 3.395996 3.831656 3.283420 2.156673 4.315555 20 H 2.988015 3.488749 3.276099 2.120641 3.819694 21 C 2.890623 2.493652 1.490781 2.525093 3.984196 22 H 3.851369 3.401657 2.158075 3.311743 4.949356 23 H 3.448057 2.963794 2.119427 3.251727 4.470811 6 7 8 9 10 6 H 0.000000 7 H 2.516022 0.000000 8 H 4.309731 4.886428 0.000000 9 C 4.497108 2.964541 4.426103 0.000000 10 C 3.261820 2.551703 3.664873 1.489827 0.000000 11 C 3.747850 3.666480 2.561730 2.332552 1.412748 12 C 5.075754 4.480093 2.922343 2.286816 2.333043 13 O 5.413706 4.137266 4.062952 1.415241 2.364294 14 H 2.911938 2.488748 4.426059 2.249728 1.093180 15 H 3.836798 4.384489 2.519274 3.354128 2.235314 16 O 6.102742 5.628587 3.088802 3.407641 3.543928 17 O 5.121252 3.103255 5.556170 1.220584 2.500622 18 C 3.988609 3.511461 2.206300 3.440115 3.174408 19 H 4.928064 4.158862 2.495080 3.249300 3.365917 20 H 4.520397 4.232152 2.590803 4.525151 4.267614 21 C 3.471132 2.208027 3.513696 2.927334 2.827691 22 H 4.318852 2.492612 4.187708 2.415642 2.901226 23 H 3.799744 2.598514 4.210372 3.959574 3.880600 11 12 13 14 15 11 C 0.000000 12 C 1.484336 0.000000 13 O 2.360035 1.413748 0.000000 14 H 2.234023 3.341633 3.341121 0.000000 15 H 1.092472 2.248814 3.348748 2.689809 0.000000 16 O 2.508349 1.220510 2.225953 4.530154 2.945140 17 O 3.540412 3.417883 2.246111 2.930937 4.541566 18 C 2.840171 2.950523 3.320139 4.054759 3.522613 19 H 2.886398 2.414268 2.700030 4.396134 3.672040 20 H 3.893502 3.963082 4.353030 5.087377 4.446719 21 C 3.209532 3.524868 3.368117 3.511936 4.063910 22 H 3.448623 3.403701 2.815669 3.663685 4.460969 23 H 4.290790 4.612180 4.420116 4.433553 5.073260 16 17 18 19 20 16 O 0.000000 17 O 4.441772 0.000000 18 C 3.500780 4.269206 0.000000 19 H 2.728835 4.073700 1.124108 0.000000 20 H 4.313276 5.265432 1.126108 1.799450 0.000000 21 C 4.393778 3.421722 1.528164 2.182009 2.175911 22 H 4.264708 2.641716 2.184331 2.292279 2.893301 23 H 5.399957 4.259411 2.176592 2.916763 2.269678 21 22 23 21 C 0.000000 22 H 1.124176 0.000000 23 H 1.126140 1.799805 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 -2.288166 0.784072 0.625952 2 6 0 -2.320248 -0.613364 0.690822 3 6 0 -1.404189 -1.332571 -0.079569 4 6 0 -1.324362 1.378645 -0.189329 5 1 0 -2.886776 1.389501 1.321554 6 1 0 -2.942279 -1.118554 1.443616 7 1 0 -1.286213 -2.418949 0.066378 8 1 0 -1.126070 2.461094 -0.125231 9 6 0 1.391875 -1.160159 0.244716 10 6 0 0.274401 -0.691734 1.111557 11 6 0 0.304521 0.720584 1.093989 12 6 0 1.447865 1.125963 0.238602 13 8 0 2.077557 -0.033647 -0.268819 14 1 0 -0.079419 -1.311119 1.939939 15 1 0 -0.062593 1.378085 1.885453 16 8 0 1.950128 2.182852 -0.108327 17 8 0 1.808713 -2.256640 -0.092630 18 6 0 -0.926232 0.720099 -1.465664 19 1 0 0.107031 1.044024 -1.767424 20 1 0 -1.620120 1.094103 -2.269878 21 6 0 -0.994879 -0.805603 -1.412685 22 1 0 -0.007561 -1.244948 -1.722444 23 1 0 -1.750696 -1.169346 -2.164099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172905 0.8834827 0.6764128 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 470.5506581768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998515 -0.037827 -0.001771 -0.039156 Ang= -6.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501730568884E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.001591879 0.000091286 -0.004034334 2 6 -0.000899233 0.000698650 0.003632189 3 6 0.000121605 -0.000329696 0.001767170 4 6 0.000689163 0.000248155 -0.001143877 5 1 0.000005174 0.000043789 -0.000295107 6 1 0.000012116 0.000192034 -0.000084841 7 1 0.000299406 0.000062564 0.000200195 8 1 -0.000368505 0.000073283 -0.000025342 9 6 0.001364928 0.000157148 0.004647296 10 6 0.000137243 0.001085018 0.001272781 11 6 -0.002121614 0.000623666 -0.000455693 12 6 0.003526918 0.002599836 -0.003586071 13 8 -0.003916893 -0.002931369 -0.005441172 14 1 0.000043378 0.000220063 0.000037877 15 1 0.000776243 -0.000217475 -0.000024413 16 8 -0.001480622 -0.001086808 0.001299962 17 8 0.000917747 0.000353280 0.002003743 18 6 -0.000047309 -0.000189088 -0.003698310 19 1 -0.000099467 -0.000275036 0.000080643 20 1 -0.000059480 -0.000346701 -0.000343133 21 6 -0.000272467 -0.000518133 0.003577440 22 1 -0.000257994 -0.000363422 0.000200011 23 1 0.000037783 -0.000191046 0.000412984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005441172 RMS 0.001677605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006310697 RMS 0.000783318 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05654 -0.00016 0.00154 0.00461 0.00801 Eigenvalues --- 0.00950 0.01169 0.01491 0.01507 0.01799 Eigenvalues --- 0.01890 0.02143 0.02294 0.02480 0.02520 Eigenvalues --- 0.02692 0.02934 0.03198 0.03294 0.03497 Eigenvalues --- 0.03668 0.03897 0.04079 0.04187 0.04230 Eigenvalues --- 0.04493 0.05217 0.05495 0.05659 0.06457 Eigenvalues --- 0.06848 0.07377 0.07792 0.09188 0.09317 Eigenvalues --- 0.10056 0.11567 0.12096 0.13036 0.18145 Eigenvalues --- 0.21554 0.30013 0.31284 0.34679 0.37255 Eigenvalues --- 0.38248 0.39574 0.39866 0.40199 0.40352 Eigenvalues --- 0.40714 0.41395 0.41631 0.41868 0.43202 Eigenvalues --- 0.49781 0.54975 0.63681 0.64807 0.70649 Eigenvalues --- 0.79493 1.61256 1.62462 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D3 1 -0.45211 -0.40589 0.17207 0.17085 -0.17069 D37 D11 D7 D21 D52 1 0.16906 0.16809 0.16202 -0.16110 -0.15831 RFO step: Lambda0=3.597987360D-05 Lambda=-8.52247698D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.02918962 RMS(Int)= 0.00363040 Iteration 2 RMS(Cart)= 0.00415261 RMS(Int)= 0.00029041 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00029033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64431 -0.00403 0.00000 -0.02622 -0.02602 2.61829 R2 2.63691 -0.00045 0.00000 -0.00334 -0.00323 2.63368 R3 2.07762 -0.00019 0.00000 0.00104 0.00104 2.07866 R4 4.98010 -0.00050 0.00000 -0.02908 -0.02900 4.95110 R5 2.63881 -0.00075 0.00000 -0.00546 -0.00497 2.63384 R6 2.07770 -0.00010 0.00000 0.00026 0.00026 2.07796 R7 4.96943 0.00006 0.00000 -0.03084 -0.03115 4.93828 R8 2.08336 -0.00016 0.00000 -0.00128 -0.00128 2.08208 R9 4.07372 -0.00046 0.00000 0.04656 0.04628 4.12000 R10 2.81717 -0.00095 0.00000 -0.00057 -0.00023 2.81694 R11 2.08310 -0.00009 0.00000 -0.00019 -0.00019 2.08291 R12 4.11128 -0.00053 0.00000 -0.01648 -0.01661 4.09467 R13 2.81640 -0.00125 0.00000 0.00353 0.00376 2.82016 R14 2.81536 -0.00107 0.00000 -0.00847 -0.00916 2.80621 R15 2.67442 -0.00631 0.00000 -0.01585 -0.01573 2.65869 R16 2.30657 -0.00133 0.00000 0.00076 0.00076 2.30733 R17 4.56490 -0.00003 0.00000 0.25693 0.25697 4.82187 R18 2.66971 -0.00315 0.00000 0.00455 0.00417 2.67388 R19 2.06581 -0.00020 0.00000 -0.00114 -0.00114 2.06467 R20 2.80499 -0.00026 0.00000 0.00929 0.00920 2.81419 R21 2.06447 -0.00007 0.00000 0.00090 0.00090 2.06537 R22 2.67160 -0.00161 0.00000 -0.00227 -0.00223 2.66937 R23 2.30643 0.00030 0.00000 0.00132 0.00132 2.30775 R24 2.12426 -0.00015 0.00000 0.00047 0.00047 2.12473 R25 2.12804 -0.00030 0.00000 -0.00112 -0.00112 2.12692 R26 2.88781 -0.00468 0.00000 -0.00513 -0.00505 2.88276 R27 2.12439 -0.00023 0.00000 -0.00658 -0.00589 2.11849 R28 2.12810 -0.00028 0.00000 0.00116 0.00116 2.12925 A1 2.05833 0.00021 0.00000 0.01501 0.01477 2.07310 A2 2.10380 -0.00008 0.00000 -0.00994 -0.00979 2.09401 A3 1.56106 0.00031 0.00000 0.01371 0.01349 1.57455 A4 2.10725 -0.00009 0.00000 -0.00612 -0.00603 2.10123 A5 2.02257 -0.00004 0.00000 -0.01626 -0.01610 2.00647 A6 2.06433 -0.00041 0.00000 -0.00236 -0.00260 2.06172 A7 2.09854 0.00028 0.00000 0.00308 0.00274 2.10128 A8 1.58535 -0.00014 0.00000 -0.00702 -0.00708 1.57827 A9 2.10858 0.00011 0.00000 -0.00250 -0.00201 2.10656 A10 2.02081 0.00003 0.00000 -0.03161 -0.03171 1.98910 A11 2.09982 -0.00003 0.00000 0.01364 0.01312 2.11294 A12 2.08450 0.00003 0.00000 -0.00891 -0.00866 2.07584 A13 1.70768 -0.00026 0.00000 -0.01641 -0.01604 1.69164 A14 2.02342 -0.00006 0.00000 0.00124 0.00149 2.02491 A15 1.74694 -0.00002 0.00000 0.03412 0.03360 1.78053 A16 2.10446 0.00009 0.00000 -0.00474 -0.00486 2.09959 A17 2.09046 -0.00010 0.00000 -0.00079 -0.00074 2.08973 A18 1.69919 0.00001 0.00000 0.02038 0.02056 1.71975 A19 2.02155 -0.00006 0.00000 0.00058 0.00058 2.02213 A20 1.74315 0.00008 0.00000 -0.00141 -0.00173 1.74141 A21 1.90103 0.00087 0.00000 0.00267 0.00240 1.90343 A22 2.34537 0.00104 0.00000 0.01512 0.01488 2.36025 A23 1.62114 -0.00037 0.00000 0.00365 0.00258 1.62372 A24 2.03678 -0.00190 0.00000 -0.01784 -0.01790 2.01889 A25 1.58392 -0.00009 0.00000 0.00397 0.00445 1.58837 A26 1.51201 0.00027 0.00000 -0.03433 -0.03351 1.47850 A27 2.28677 0.00031 0.00000 -0.01320 -0.01349 2.27328 A28 1.56005 -0.00007 0.00000 0.00821 0.00809 1.56814 A29 1.38857 0.00003 0.00000 -0.02419 -0.02392 1.36464 A30 1.74071 0.00051 0.00000 -0.02117 -0.02097 1.71974 A31 1.88274 -0.00030 0.00000 -0.00749 -0.00801 1.87474 A32 1.56904 0.00001 0.00000 0.00026 0.00040 1.56944 A33 1.86617 -0.00028 0.00000 0.00304 0.00300 1.86916 A34 2.10079 0.00000 0.00000 0.01552 0.01523 2.11602 A35 2.19289 0.00019 0.00000 -0.00393 -0.00391 2.18898 A36 1.57611 -0.00011 0.00000 -0.01391 -0.01392 1.56220 A37 2.27690 0.00030 0.00000 0.01874 0.01828 2.29519 A38 1.35264 0.00017 0.00000 0.03216 0.03238 1.38502 A39 1.86895 -0.00012 0.00000 0.00488 0.00475 1.87370 A40 1.72559 0.00039 0.00000 0.01922 0.01926 1.74485 A41 1.56450 0.00005 0.00000 0.01570 0.01583 1.58033 A42 1.87194 -0.00048 0.00000 -0.00779 -0.00772 1.86422 A43 2.19628 0.00016 0.00000 -0.00484 -0.00507 2.19121 A44 2.10827 0.00019 0.00000 -0.00677 -0.00747 2.10080 A45 1.90277 -0.00064 0.00000 -0.00199 -0.00244 1.90033 A46 2.37069 -0.00224 0.00000 -0.02233 -0.02212 2.34857 A47 2.00972 0.00288 0.00000 0.02436 0.02456 2.03428 A48 1.88269 0.00053 0.00000 0.00440 0.00400 1.88669 A49 1.92635 -0.00020 0.00000 -0.00690 -0.00673 1.91962 A50 1.87573 0.00005 0.00000 0.00561 0.00569 1.88142 A51 1.98173 0.00000 0.00000 -0.00299 -0.00338 1.97835 A52 1.85352 0.00014 0.00000 -0.00320 -0.00326 1.85026 A53 1.91590 0.00021 0.00000 0.00459 0.00453 1.92043 A54 1.90569 -0.00019 0.00000 0.00297 0.00324 1.90892 A55 1.97823 0.00019 0.00000 0.00326 0.00237 1.98060 A56 1.92772 0.00004 0.00000 0.01393 0.01464 1.94236 A57 1.87363 0.00000 0.00000 -0.00968 -0.00955 1.86409 A58 1.91897 -0.00018 0.00000 -0.00624 -0.00633 1.91264 A59 1.90657 -0.00019 0.00000 -0.00455 -0.00424 1.90232 A60 1.85393 0.00016 0.00000 0.00300 0.00280 1.85672 A61 1.84491 0.00011 0.00000 -0.07032 -0.06976 1.77515 D1 -0.01920 0.00024 0.00000 -0.00854 -0.00845 -0.02765 D2 2.95966 0.00012 0.00000 -0.02103 -0.02104 2.93862 D3 0.85134 0.00007 0.00000 0.02104 0.02115 0.87248 D4 -2.98436 0.00003 0.00000 -0.00134 -0.00132 -2.98568 D5 -0.00550 -0.00009 0.00000 -0.01383 -0.01392 -0.01942 D6 -2.11382 -0.00014 0.00000 0.02824 0.02827 -2.08555 D7 -0.88864 0.00017 0.00000 -0.01499 -0.01489 -0.90353 D8 2.09022 0.00005 0.00000 -0.02748 -0.02748 2.06274 D9 -0.01810 0.00000 0.00000 0.01459 0.01470 -0.00340 D10 -2.93069 -0.00031 0.00000 -0.02803 -0.02815 -2.95884 D11 0.61109 -0.00009 0.00000 -0.01397 -0.01421 0.59687 D12 0.03411 -0.00010 0.00000 -0.03564 -0.03569 -0.00158 D13 -2.70730 0.00012 0.00000 -0.02159 -0.02175 -2.72905 D14 0.03369 0.00003 0.00000 -0.02743 -0.02742 0.00627 D15 2.00986 -0.00061 0.00000 -0.04404 -0.04450 1.96536 D16 -2.17878 -0.00013 0.00000 -0.02110 -0.02076 -2.19954 D17 2.19898 0.00011 0.00000 -0.03613 -0.03607 2.16291 D18 -2.10804 -0.00054 0.00000 -0.05274 -0.05315 -2.16118 D19 -0.01349 -0.00006 0.00000 -0.02979 -0.02941 -0.04289 D20 2.96668 -0.00004 0.00000 -0.02073 -0.02103 2.94566 D21 -0.59877 -0.00021 0.00000 -0.00455 -0.00448 -0.60325 D22 -0.01120 0.00007 0.00000 -0.00871 -0.00886 -0.02006 D23 2.70653 -0.00010 0.00000 0.00746 0.00769 2.71422 D24 -1.92305 0.00036 0.00000 -0.03480 -0.03440 -1.95745 D25 0.03377 0.00003 0.00000 -0.02748 -0.02748 0.00629 D26 2.24129 0.00023 0.00000 -0.02985 -0.02986 2.21143 D27 2.18727 0.00011 0.00000 -0.02314 -0.02313 2.16414 D28 -2.13910 -0.00023 0.00000 -0.01583 -0.01621 -2.15531 D29 0.06842 -0.00003 0.00000 -0.01820 -0.01859 0.04983 D30 1.21933 -0.00002 0.00000 -0.03784 -0.03825 1.18108 D31 -3.11873 -0.00021 0.00000 -0.04560 -0.04582 3.11864 D32 -0.88969 -0.00008 0.00000 -0.05159 -0.05182 -0.94151 D33 -0.84406 0.00011 0.00000 -0.04319 -0.04363 -0.88769 D34 1.10107 -0.00007 0.00000 -0.05096 -0.05120 1.04987 D35 -2.95308 0.00006 0.00000 -0.05695 -0.05719 -3.01027 D36 0.59918 0.00023 0.00000 0.04068 0.04057 0.63975 D37 2.76138 0.00016 0.00000 0.04560 0.04539 2.80677 D38 -1.50777 0.00036 0.00000 0.05102 0.05094 -1.45683 D39 -2.94829 0.00008 0.00000 0.05925 0.05922 -2.88906 D40 -0.78609 0.00001 0.00000 0.06418 0.06405 -0.72204 D41 1.22796 0.00021 0.00000 0.06959 0.06959 1.29755 D42 -1.13442 -0.00025 0.00000 0.05931 0.05962 -1.07480 D43 1.02777 -0.00032 0.00000 0.06423 0.06444 1.09221 D44 3.04182 -0.00012 0.00000 0.06965 0.06999 3.11180 D45 -3.09938 0.00005 0.00000 -0.04071 -0.04079 -3.14017 D46 -1.15816 -0.00036 0.00000 -0.04026 -0.04014 -1.19829 D47 0.95621 -0.00012 0.00000 -0.04266 -0.04271 0.91350 D48 -1.04117 0.00000 0.00000 -0.03503 -0.03505 -1.07622 D49 0.90004 -0.00040 0.00000 -0.03458 -0.03439 0.86565 D50 3.01441 -0.00016 0.00000 -0.03699 -0.03696 2.97745 D51 -2.71760 -0.00012 0.00000 0.05513 0.05513 -2.66246 D52 1.55156 -0.00021 0.00000 0.05941 0.05937 1.61093 D53 -0.55791 0.00000 0.00000 0.05364 0.05346 -0.50445 D54 0.80584 0.00006 0.00000 0.06971 0.06967 0.87551 D55 -1.20819 -0.00003 0.00000 0.07400 0.07391 -1.13428 D56 2.96553 0.00017 0.00000 0.06823 0.06800 3.03352 D57 -0.99564 0.00002 0.00000 0.04689 0.04679 -0.94885 D58 -3.00966 -0.00007 0.00000 0.05117 0.05102 -2.95864 D59 1.16405 0.00013 0.00000 0.04540 0.04511 1.20917 D60 1.83073 -0.00033 0.00000 0.04017 0.03985 1.87059 D61 1.96555 -0.00034 0.00000 0.01691 0.01666 1.98221 D62 0.00745 -0.00013 0.00000 0.03257 0.03272 0.04017 D63 -2.64822 -0.00002 0.00000 0.00797 0.00757 -2.64065 D64 -1.30902 -0.00020 0.00000 0.07873 0.07881 -1.23021 D65 -1.17420 -0.00021 0.00000 0.05547 0.05561 -1.11859 D66 -3.13230 0.00000 0.00000 0.07113 0.07168 -3.06062 D67 0.49521 0.00011 0.00000 0.04653 0.04653 0.54174 D68 0.22877 -0.00016 0.00000 0.03454 0.03409 0.26286 D69 0.36358 -0.00017 0.00000 0.01128 0.01090 0.37448 D70 -1.59452 0.00004 0.00000 0.02694 0.02696 -1.56756 D71 2.03300 0.00015 0.00000 0.00234 0.00181 2.03480 D72 0.00431 0.00011 0.00000 -0.04484 -0.04501 -0.04069 D73 -3.13875 0.00001 0.00000 -0.07565 -0.07541 3.06902 D74 1.63284 -0.00028 0.00000 -0.03952 -0.04065 1.59219 D75 0.11055 0.00008 0.00000 -0.01775 -0.01787 0.09268 D76 -1.79165 -0.00077 0.00000 -0.02077 -0.02063 -1.81228 D77 2.45471 0.00113 0.00000 -0.00317 -0.00301 2.45170 D78 -0.01793 0.00001 0.00000 0.01466 0.01460 -0.00332 D79 -0.49969 0.00007 0.00000 0.02295 0.02322 -0.47647 D80 -2.33800 -0.00013 0.00000 0.00254 0.00282 -2.33519 D81 1.28660 0.00012 0.00000 0.04534 0.04554 1.33214 D82 0.44591 -0.00008 0.00000 0.03026 0.02978 0.47569 D83 -0.03585 -0.00003 0.00000 0.03856 0.03840 0.00255 D84 -1.87416 -0.00022 0.00000 0.01815 0.01800 -1.85617 D85 1.75044 0.00002 0.00000 0.06095 0.06072 1.81116 D86 2.30450 0.00024 0.00000 0.00457 0.00416 2.30866 D87 1.82273 0.00030 0.00000 0.01286 0.01278 1.83552 D88 -0.01558 0.00011 0.00000 -0.00755 -0.00762 -0.02320 D89 -2.67416 0.00035 0.00000 0.03525 0.03511 -2.63906 D90 -1.35590 0.00005 0.00000 0.03797 0.03764 -1.31827 D91 -1.83767 0.00011 0.00000 0.04627 0.04625 -1.79141 D92 2.60720 -0.00008 0.00000 0.02585 0.02585 2.63306 D93 -0.05138 0.00016 0.00000 0.06865 0.06858 0.01720 D94 -1.82764 0.00041 0.00000 -0.00298 -0.00229 -1.82993 D95 1.31935 0.00029 0.00000 -0.01251 -0.01212 1.30722 D96 -1.92002 0.00007 0.00000 -0.03051 -0.03017 -1.95019 D97 1.22697 -0.00005 0.00000 -0.04004 -0.04001 1.18696 D98 0.01881 -0.00005 0.00000 -0.01989 -0.01972 -0.00091 D99 -3.11738 -0.00017 0.00000 -0.02942 -0.02956 3.13624 D100 2.70668 -0.00027 0.00000 -0.05942 -0.05897 2.64771 D101 -0.42952 -0.00039 0.00000 -0.06895 -0.06881 -0.49833 D102 -0.01405 -0.00004 0.00000 0.04014 0.04016 0.02611 D103 3.12339 0.00004 0.00000 0.04733 0.04785 -3.11195 D104 -0.03281 0.00007 0.00000 -0.05881 -0.05867 -0.09149 D105 -2.19978 0.00002 0.00000 -0.07468 -0.07476 -2.27454 D106 2.05541 0.00005 0.00000 -0.07213 -0.07215 1.98326 D107 2.13256 -0.00004 0.00000 -0.06651 -0.06647 2.06608 D108 -0.03441 -0.00009 0.00000 -0.08238 -0.08256 -0.11697 D109 -2.06241 -0.00006 0.00000 -0.07983 -0.07995 -2.14235 D110 -2.12536 0.00013 0.00000 -0.06608 -0.06597 -2.19133 D111 1.99086 0.00009 0.00000 -0.08195 -0.08206 1.90880 D112 -0.03714 0.00011 0.00000 -0.07940 -0.07945 -0.11658 D113 -0.76397 0.00003 0.00000 -0.00170 -0.00137 -0.76534 D114 1.43201 0.00017 0.00000 0.00797 0.00763 1.43963 D115 -2.79034 -0.00007 0.00000 0.00100 0.00088 -2.78946 Item Value Threshold Converged? Maximum Force 0.006311 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.147782 0.001800 NO RMS Displacement 0.030460 0.001200 NO Predicted change in Energy=-4.846845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201446 -0.799536 0.678571 2 6 0 -2.185959 -0.817219 -0.706768 3 6 0 -1.325250 0.059040 -1.365511 4 6 0 -1.336901 0.064410 1.348285 5 1 0 -2.754606 -1.572664 1.231958 6 1 0 -2.709086 -1.611334 -1.258906 7 1 0 -1.135828 -0.035619 -2.446762 8 1 0 -1.201669 -0.019369 2.438973 9 6 0 1.473026 -0.122698 -1.128886 10 6 0 0.415015 -1.069622 -0.694012 11 6 0 0.405134 -1.061077 0.720883 12 6 0 1.483522 -0.129611 1.153527 13 8 0 2.117504 0.399536 0.007482 14 1 0 0.111947 -1.909037 -1.324297 15 1 0 0.107985 -1.896945 1.359290 16 8 0 1.904298 0.250961 2.234945 17 8 0 1.862589 0.308270 -2.202812 18 6 0 -1.008860 1.392479 0.751816 19 1 0 0.006618 1.728932 1.097919 20 1 0 -1.740769 2.143454 1.160639 21 6 0 -1.071412 1.402843 -0.772357 22 1 0 -0.133603 1.858842 -1.183876 23 1 0 -1.919017 2.068966 -1.100101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385538 0.000000 3 C 2.383934 1.393770 0.000000 4 C 1.393685 2.391947 2.713826 0.000000 5 H 1.099978 2.157015 3.384134 2.168740 0.000000 6 H 2.161141 1.099607 2.171755 3.389462 2.491580 7 H 3.389220 2.177441 1.101791 3.801685 4.303014 8 H 2.169615 3.391324 3.807298 1.102229 2.506237 9 C 4.150512 3.748161 2.814137 3.750609 5.054587 10 C 2.966951 2.613223 2.180209 2.919968 3.742848 11 C 2.620010 2.968402 2.932904 2.166804 3.241431 12 C 3.775363 4.171161 3.777610 2.833789 4.477754 13 O 4.532269 4.528846 3.722043 3.720615 5.396886 14 H 3.254882 2.617972 2.437326 3.624410 3.855478 15 H 2.645970 3.270563 3.647544 2.436130 2.883713 16 O 4.514751 5.150232 4.840465 3.365463 5.102645 17 O 5.103527 4.460450 3.305375 4.786073 6.054259 18 C 2.496509 2.897550 2.522149 1.492365 3.474225 19 H 3.382979 3.814076 3.260506 2.153685 4.306143 20 H 3.017582 3.528596 3.301343 2.126204 3.852595 21 C 2.869258 2.484993 1.490661 2.521707 3.962835 22 H 3.848591 3.406039 2.166172 3.328626 4.947843 23 H 3.386996 2.925070 2.112535 3.217405 4.404336 6 7 8 9 10 6 H 0.000000 7 H 2.523691 0.000000 8 H 4.298950 4.886205 0.000000 9 C 4.441058 2.924124 4.460301 0.000000 10 C 3.220647 2.558595 3.678627 1.484980 0.000000 11 C 3.731047 3.668801 2.572704 2.332936 1.414955 12 C 5.058981 4.453303 2.979056 2.282447 2.332108 13 O 5.379899 4.098396 4.135764 1.406917 2.355629 14 H 2.837451 2.515266 4.411194 2.254268 1.092578 15 H 3.856476 4.415613 2.531048 3.346985 2.234900 16 O 6.079346 5.589533 3.124378 3.411888 3.541284 17 O 5.047381 3.027917 5.571642 1.220988 2.504104 18 C 3.994579 3.505209 2.208390 3.463027 3.190577 19 H 4.907856 4.121115 2.512954 3.246159 3.348091 20 H 4.570587 4.257658 2.569546 4.550367 4.290803 21 C 3.464674 2.208383 3.514583 2.988069 2.885947 22 H 4.322137 2.487634 4.218231 2.551624 3.019413 23 H 3.767498 2.618427 4.171423 4.038586 3.932347 11 12 13 14 15 11 C 0.000000 12 C 1.489204 0.000000 13 O 2.361047 1.412568 0.000000 14 H 2.233328 3.344725 3.335477 0.000000 15 H 1.092949 2.248980 3.337571 2.683617 0.000000 16 O 2.502264 1.221210 2.242571 4.532805 2.933772 17 O 3.542214 3.405942 2.226816 2.958545 4.542046 18 C 2.832008 2.947897 3.363647 4.057889 3.526567 19 H 2.843435 2.374557 2.722533 4.371847 3.636699 20 H 3.881662 3.944987 4.388313 5.101974 4.447716 21 C 3.237414 3.547553 3.432778 3.559989 4.101646 22 H 3.527644 3.468788 2.935369 3.778482 4.542246 23 H 4.302886 4.635714 4.506355 4.472089 5.087808 16 17 18 19 20 16 O 0.000000 17 O 4.438323 0.000000 18 C 3.462546 4.260347 0.000000 19 H 2.660530 4.044470 1.124359 0.000000 20 H 4.245254 5.259743 1.125518 1.796976 0.000000 21 C 4.384695 3.442769 1.525491 2.183212 2.175549 22 H 4.292629 2.725305 2.174965 2.289787 2.856700 23 H 5.389379 4.314692 2.171547 2.941935 2.268978 21 22 23 21 C 0.000000 22 H 1.121058 0.000000 23 H 1.126752 1.799687 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 -2.267007 0.757480 0.658008 2 6 0 -2.295938 -0.627190 0.697618 3 6 0 -1.399838 -1.326483 -0.108972 4 6 0 -1.326475 1.385941 -0.156112 5 1 0 -2.852817 1.340452 1.383902 6 1 0 -2.887665 -1.149623 1.463163 7 1 0 -1.250939 -2.411163 0.014488 8 1 0 -1.163167 2.473341 -0.079953 9 6 0 1.386178 -1.171126 0.256185 10 6 0 0.281631 -0.688415 1.123440 11 6 0 0.316466 0.725781 1.092875 12 6 0 1.467360 1.109719 0.229299 13 8 0 2.099073 -0.063803 -0.238821 14 1 0 -0.096080 -1.294796 1.950098 15 1 0 -0.015543 1.387091 1.897223 16 8 0 1.946025 2.171291 -0.138531 17 8 0 1.769854 -2.263529 -0.131449 18 6 0 -0.929626 0.757170 -1.450063 19 1 0 0.116271 1.066721 -1.722938 20 1 0 -1.596884 1.174897 -2.254465 21 6 0 -1.038850 -0.764382 -1.441564 22 1 0 -0.086089 -1.211711 -1.827457 23 1 0 -1.850101 -1.077840 -2.157934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146709 0.8840339 0.6790546 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 470.5659180575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005555 -0.003847 0.002769 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495105905813E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.002452182 -0.003109861 0.011590358 2 6 -0.001174953 -0.001126971 -0.011070410 3 6 0.002905300 0.001575024 -0.000502879 4 6 0.001563495 0.003198601 -0.000627786 5 1 -0.000503202 -0.000018882 0.000808215 6 1 -0.000612440 0.000108956 -0.000532961 7 1 -0.000294663 -0.000082114 -0.000039713 8 1 0.000892949 -0.000153326 -0.000217373 9 6 -0.001208275 0.001751140 -0.000998756 10 6 -0.002256538 0.000937441 0.003478897 11 6 0.001223736 0.000462249 -0.003287688 12 6 0.000379123 -0.000668724 -0.000755354 13 8 -0.000225126 0.001634921 0.005846279 14 1 0.000400434 0.000689854 -0.000486356 15 1 -0.000327639 0.000621322 0.000118110 16 8 0.000416546 -0.000354480 -0.002863406 17 8 0.000585686 -0.001825641 -0.000949247 18 6 0.000166435 -0.001900878 -0.000824086 19 1 -0.000279156 0.000420233 -0.000137092 20 1 -0.000453011 -0.000457312 -0.000441230 21 6 -0.000686549 -0.000394246 0.003280170 22 1 0.001704162 -0.001468065 -0.001277771 23 1 0.000235870 0.000160759 -0.000109921 ------------------------------------------------------------------- Cartesian Forces: Max 0.011590358 RMS 0.002449555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009704100 RMS 0.000981349 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05652 0.00146 0.00182 0.00525 0.00800 Eigenvalues --- 0.00951 0.01173 0.01492 0.01507 0.01799 Eigenvalues --- 0.01893 0.02143 0.02305 0.02489 0.02534 Eigenvalues --- 0.02698 0.02934 0.03205 0.03298 0.03500 Eigenvalues --- 0.03666 0.03896 0.04075 0.04189 0.04231 Eigenvalues --- 0.04491 0.05227 0.05503 0.05668 0.06459 Eigenvalues --- 0.06852 0.07378 0.07793 0.09129 0.09318 Eigenvalues --- 0.10047 0.11562 0.12064 0.13048 0.18247 Eigenvalues --- 0.21990 0.30063 0.31532 0.34693 0.37363 Eigenvalues --- 0.38259 0.39571 0.39866 0.40212 0.40355 Eigenvalues --- 0.40723 0.41414 0.41648 0.41866 0.43203 Eigenvalues --- 0.49801 0.54939 0.63766 0.64917 0.70755 Eigenvalues --- 0.79629 1.61257 1.62504 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D3 D36 1 -0.45201 -0.40605 0.17215 -0.17130 0.17080 D11 D37 D7 D21 D52 1 0.16924 0.16815 0.16376 -0.16036 -0.15750 RFO step: Lambda0=1.273406628D-05 Lambda=-1.41413965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02105169 RMS(Int)= 0.00038222 Iteration 2 RMS(Cart)= 0.00042086 RMS(Int)= 0.00013586 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61829 0.00970 0.00000 0.02460 0.02464 2.64292 R2 2.63368 0.00112 0.00000 0.00034 0.00035 2.63403 R3 2.07866 0.00067 0.00000 -0.00078 -0.00078 2.07787 R4 4.95110 0.00077 0.00000 0.02055 0.02061 4.97171 R5 2.63384 0.00112 0.00000 0.00159 0.00168 2.63552 R6 2.07796 0.00048 0.00000 -0.00041 -0.00041 2.07754 R7 4.93828 0.00049 0.00000 0.02160 0.02153 4.95981 R8 2.08208 0.00000 0.00000 0.00084 0.00084 2.08292 R9 4.12000 -0.00038 0.00000 -0.02447 -0.02452 4.09548 R10 2.81694 -0.00022 0.00000 -0.00069 -0.00065 2.81630 R11 2.08291 -0.00009 0.00000 -0.00001 -0.00001 2.08290 R12 4.09467 -0.00032 0.00000 0.02179 0.02172 4.11639 R13 2.82016 -0.00117 0.00000 -0.00420 -0.00399 2.81617 R14 2.80621 0.00074 0.00000 0.00518 0.00485 2.81105 R15 2.65869 0.00190 0.00000 0.00588 0.00588 2.66456 R16 2.30733 0.00038 0.00000 -0.00067 -0.00067 2.30666 R17 4.82187 -0.00195 0.00000 -0.17522 -0.17525 4.64662 R18 2.67388 -0.00091 0.00000 -0.00888 -0.00902 2.66486 R19 2.06467 -0.00036 0.00000 0.00019 0.00019 2.06487 R20 2.81419 -0.00020 0.00000 -0.00254 -0.00256 2.81162 R21 2.06537 -0.00032 0.00000 -0.00101 -0.00101 2.06437 R22 2.66937 -0.00381 0.00000 -0.00487 -0.00492 2.66445 R23 2.30775 -0.00250 0.00000 -0.00084 -0.00084 2.30692 R24 2.12473 -0.00017 0.00000 -0.00025 -0.00025 2.12448 R25 2.12692 -0.00017 0.00000 0.00082 0.00082 2.12774 R26 2.88276 -0.00104 0.00000 -0.00527 -0.00513 2.87763 R27 2.11849 0.00094 0.00000 0.00508 0.00545 2.12394 R28 2.12925 -0.00005 0.00000 -0.00063 -0.00063 2.12862 A1 2.07310 -0.00218 0.00000 -0.00895 -0.00911 2.06399 A2 2.09401 0.00095 0.00000 0.00467 0.00473 2.09874 A3 1.57455 -0.00119 0.00000 -0.00509 -0.00512 1.56943 A4 2.10123 0.00121 0.00000 0.00605 0.00610 2.10733 A5 2.00647 0.00063 0.00000 0.00899 0.00901 2.01547 A6 2.06172 -0.00131 0.00000 -0.00185 -0.00196 2.05976 A7 2.10128 0.00051 0.00000 0.00048 0.00045 2.10173 A8 1.57827 -0.00096 0.00000 -0.00173 -0.00171 1.57656 A9 2.10656 0.00077 0.00000 0.00194 0.00207 2.10863 A10 1.98910 0.00064 0.00000 0.02057 0.02051 2.00960 A11 2.11294 -0.00093 0.00000 -0.00706 -0.00717 2.10578 A12 2.07584 0.00066 0.00000 0.00903 0.00906 2.08490 A13 1.69164 0.00047 0.00000 0.00794 0.00801 1.69965 A14 2.02491 0.00025 0.00000 -0.00370 -0.00362 2.02130 A15 1.78053 -0.00057 0.00000 -0.02320 -0.02334 1.75719 A16 2.09959 -0.00113 0.00000 0.00159 0.00148 2.10108 A17 2.08973 0.00105 0.00000 0.00394 0.00393 2.09365 A18 1.71975 -0.00002 0.00000 -0.01121 -0.01120 1.70854 A19 2.02213 0.00018 0.00000 0.00001 0.00003 2.02216 A20 1.74141 -0.00046 0.00000 -0.00352 -0.00361 1.73780 A21 1.90343 0.00022 0.00000 0.00027 0.00001 1.90344 A22 2.36025 -0.00103 0.00000 -0.00552 -0.00586 2.35439 A23 1.62372 -0.00014 0.00000 -0.00328 -0.00375 1.61997 A24 2.01889 0.00082 0.00000 0.00633 0.00646 2.02535 A25 1.58837 -0.00010 0.00000 -0.02811 -0.02805 1.56032 A26 1.47850 0.00047 0.00000 0.04957 0.05011 1.52861 A27 2.27328 0.00039 0.00000 0.00753 0.00745 2.28073 A28 1.56814 0.00106 0.00000 0.00136 0.00136 1.56950 A29 1.36464 -0.00053 0.00000 0.00454 0.00460 1.36924 A30 1.71974 0.00008 0.00000 0.01070 0.01072 1.73046 A31 1.87474 0.00061 0.00000 0.00429 0.00424 1.87898 A32 1.56944 -0.00013 0.00000 -0.00490 -0.00493 1.56451 A33 1.86916 -0.00058 0.00000 -0.00112 -0.00128 1.86788 A34 2.11602 -0.00030 0.00000 -0.01089 -0.01082 2.10520 A35 2.18898 0.00061 0.00000 0.00712 0.00721 2.19619 A36 1.56220 0.00108 0.00000 0.00545 0.00545 1.56764 A37 2.29519 0.00020 0.00000 -0.00991 -0.01001 2.28518 A38 1.38502 -0.00080 0.00000 -0.01284 -0.01278 1.37225 A39 1.87370 0.00036 0.00000 -0.00177 -0.00183 1.87186 A40 1.74485 -0.00014 0.00000 -0.00884 -0.00890 1.73595 A41 1.58033 -0.00006 0.00000 -0.01142 -0.01130 1.56903 A42 1.86422 -0.00044 0.00000 0.00255 0.00253 1.86674 A43 2.19121 0.00050 0.00000 0.00958 0.00955 2.20076 A44 2.10080 -0.00014 0.00000 -0.00049 -0.00072 2.10008 A45 1.90033 0.00208 0.00000 0.00381 0.00356 1.90390 A46 2.34857 0.00058 0.00000 0.00342 0.00353 2.35210 A47 2.03428 -0.00266 0.00000 -0.00721 -0.00709 2.02719 A48 1.88669 -0.00125 0.00000 -0.00360 -0.00393 1.88276 A49 1.91962 -0.00001 0.00000 0.00247 0.00255 1.92217 A50 1.88142 -0.00049 0.00000 -0.00497 -0.00489 1.87653 A51 1.97835 0.00114 0.00000 0.00350 0.00323 1.98158 A52 1.85026 0.00028 0.00000 0.00249 0.00246 1.85272 A53 1.92043 -0.00091 0.00000 -0.00081 -0.00075 1.91968 A54 1.90892 -0.00005 0.00000 -0.00287 -0.00278 1.90614 A55 1.98060 0.00051 0.00000 0.00150 0.00095 1.98154 A56 1.94236 -0.00044 0.00000 -0.01521 -0.01491 1.92745 A57 1.86409 -0.00023 0.00000 0.00491 0.00500 1.86909 A58 1.91264 -0.00009 0.00000 0.00902 0.00923 1.92187 A59 1.90232 0.00031 0.00000 0.00112 0.00125 1.90357 A60 1.85672 -0.00007 0.00000 -0.00140 -0.00160 1.85512 A61 1.77515 0.00020 0.00000 0.05284 0.05320 1.82835 D1 -0.02765 0.00025 0.00000 0.02062 0.02060 -0.00704 D2 2.93862 0.00009 0.00000 0.02440 0.02439 2.96301 D3 0.87248 -0.00020 0.00000 0.00064 0.00065 0.87314 D4 -2.98568 0.00026 0.00000 0.00920 0.00916 -2.97652 D5 -0.01942 0.00010 0.00000 0.01298 0.01295 -0.00647 D6 -2.08555 -0.00019 0.00000 -0.01078 -0.01079 -2.09634 D7 -0.90353 0.00054 0.00000 0.01814 0.01813 -0.88539 D8 2.06274 0.00038 0.00000 0.02192 0.02192 2.08466 D9 -0.00340 0.00009 0.00000 -0.00184 -0.00182 -0.00521 D10 -2.95884 0.00008 0.00000 0.00994 0.00989 -2.94895 D11 0.59687 -0.00025 0.00000 -0.00531 -0.00543 0.59144 D12 -0.00158 0.00004 0.00000 0.02124 0.02123 0.01965 D13 -2.72905 -0.00029 0.00000 0.00600 0.00591 -2.72315 D14 0.00627 -0.00016 0.00000 0.00344 0.00343 0.00970 D15 1.96536 0.00034 0.00000 0.00865 0.00851 1.97387 D16 -2.19954 -0.00053 0.00000 -0.00701 -0.00701 -2.20654 D17 2.16291 0.00046 0.00000 0.00876 0.00880 2.17172 D18 -2.16118 0.00096 0.00000 0.01397 0.01388 -2.14730 D19 -0.04289 0.00009 0.00000 -0.00170 -0.00164 -0.04453 D20 2.94566 0.00005 0.00000 0.00606 0.00601 2.95167 D21 -0.60325 0.00006 0.00000 0.00044 0.00043 -0.60282 D22 -0.02006 0.00024 0.00000 0.00243 0.00238 -0.01767 D23 2.71422 0.00025 0.00000 -0.00320 -0.00320 2.71102 D24 -1.95745 -0.00048 0.00000 0.00111 0.00131 -1.95614 D25 0.00629 -0.00016 0.00000 0.00345 0.00344 0.00973 D26 2.21143 0.00028 0.00000 0.00974 0.00982 2.22125 D27 2.16414 -0.00074 0.00000 -0.00482 -0.00475 2.15940 D28 -2.15531 -0.00042 0.00000 -0.00247 -0.00261 -2.15792 D29 0.04983 0.00002 0.00000 0.00382 0.00376 0.05360 D30 1.18108 -0.00014 0.00000 0.00817 0.00815 1.18922 D31 3.11864 -0.00057 0.00000 0.01237 0.01225 3.13089 D32 -0.94151 0.00018 0.00000 0.01912 0.01906 -0.92245 D33 -0.88769 -0.00040 0.00000 0.01552 0.01543 -0.87226 D34 1.04987 -0.00083 0.00000 0.01972 0.01953 1.06941 D35 -3.01027 -0.00008 0.00000 0.02646 0.02634 -2.98393 D36 0.63975 0.00060 0.00000 -0.03558 -0.03565 0.60409 D37 2.80677 0.00052 0.00000 -0.03442 -0.03439 2.77237 D38 -1.45683 0.00007 0.00000 -0.04120 -0.04120 -1.49803 D39 -2.88906 0.00033 0.00000 -0.04190 -0.04197 -2.93104 D40 -0.72204 0.00025 0.00000 -0.04073 -0.04071 -0.76276 D41 1.29755 -0.00020 0.00000 -0.04752 -0.04752 1.25003 D42 -1.07480 0.00065 0.00000 -0.04682 -0.04670 -1.12151 D43 1.09221 0.00057 0.00000 -0.04565 -0.04544 1.04677 D44 3.11180 0.00011 0.00000 -0.05244 -0.05225 3.05956 D45 -3.14017 0.00086 0.00000 0.01308 0.01313 -3.12704 D46 -1.19829 0.00044 0.00000 0.01174 0.01177 -1.18653 D47 0.91350 0.00026 0.00000 0.00780 0.00780 0.92130 D48 -1.07622 0.00093 0.00000 0.00907 0.00922 -1.06701 D49 0.86565 0.00050 0.00000 0.00773 0.00785 0.87350 D50 2.97745 0.00033 0.00000 0.00379 0.00388 2.98133 D51 -2.66246 -0.00039 0.00000 -0.03781 -0.03778 -2.70024 D52 1.61093 -0.00044 0.00000 -0.03932 -0.03932 1.57161 D53 -0.50445 -0.00076 0.00000 -0.03446 -0.03445 -0.53890 D54 0.87551 -0.00039 0.00000 -0.05271 -0.05271 0.82280 D55 -1.13428 -0.00045 0.00000 -0.05422 -0.05426 -1.18854 D56 3.03352 -0.00077 0.00000 -0.04936 -0.04939 2.98413 D57 -0.94885 -0.00017 0.00000 -0.03788 -0.03787 -0.98672 D58 -2.95864 -0.00023 0.00000 -0.03939 -0.03942 -2.99806 D59 1.20917 -0.00055 0.00000 -0.03453 -0.03455 1.17461 D60 1.87059 0.00060 0.00000 -0.03156 -0.03170 1.83889 D61 1.98221 -0.00004 0.00000 -0.02801 -0.02804 1.95416 D62 0.04017 -0.00057 0.00000 -0.03650 -0.03647 0.00370 D63 -2.64065 -0.00020 0.00000 -0.02940 -0.02955 -2.67020 D64 -1.23021 0.00018 0.00000 -0.06787 -0.06784 -1.29804 D65 -1.11859 -0.00045 0.00000 -0.06433 -0.06418 -1.18277 D66 -3.06062 -0.00098 0.00000 -0.07281 -0.07260 -3.13323 D67 0.54174 -0.00061 0.00000 -0.06572 -0.06569 0.47605 D68 0.26286 0.00074 0.00000 -0.00063 -0.00068 0.26218 D69 0.37448 0.00010 0.00000 0.00291 0.00298 0.37746 D70 -1.56756 -0.00043 0.00000 -0.00557 -0.00544 -1.57300 D71 2.03480 -0.00006 0.00000 0.00153 0.00148 2.03628 D72 -0.04069 0.00068 0.00000 0.04419 0.04411 0.00342 D73 3.06902 0.00096 0.00000 0.07228 0.07232 3.14134 D74 1.59219 0.00050 0.00000 0.03096 0.03043 1.62262 D75 0.09268 0.00041 0.00000 -0.00191 -0.00214 0.09054 D76 -1.81228 0.00020 0.00000 -0.00032 -0.00051 -1.81279 D77 2.45170 -0.00062 0.00000 -0.00809 -0.00760 2.44410 D78 -0.00332 0.00007 0.00000 -0.00184 -0.00185 -0.00517 D79 -0.47647 -0.00067 0.00000 -0.00368 -0.00367 -0.48014 D80 -2.33519 -0.00047 0.00000 0.00593 0.00603 -2.32916 D81 1.33214 -0.00021 0.00000 -0.01550 -0.01548 1.31666 D82 0.47569 0.00068 0.00000 -0.00672 -0.00681 0.46888 D83 0.00255 -0.00006 0.00000 -0.00856 -0.00864 -0.00609 D84 -1.85617 0.00014 0.00000 0.00105 0.00106 -1.85511 D85 1.81116 0.00039 0.00000 -0.02038 -0.02044 1.79071 D86 2.30866 0.00078 0.00000 0.00656 0.00643 2.31509 D87 1.83552 0.00004 0.00000 0.00473 0.00461 1.84012 D88 -0.02320 0.00023 0.00000 0.01433 0.01430 -0.00890 D89 -2.63906 0.00049 0.00000 -0.00710 -0.00720 -2.64626 D90 -1.31827 0.00006 0.00000 -0.00714 -0.00722 -1.32549 D91 -1.79141 -0.00068 0.00000 -0.00897 -0.00905 -1.80046 D92 2.63306 -0.00048 0.00000 0.00064 0.00065 2.63371 D93 0.01720 -0.00023 0.00000 -0.02080 -0.02085 -0.00366 D94 -1.82993 -0.00108 0.00000 0.00716 0.00740 -1.82253 D95 1.30722 -0.00082 0.00000 0.01474 0.01485 1.32207 D96 -1.95019 -0.00004 0.00000 0.01678 0.01698 -1.93321 D97 1.18696 0.00022 0.00000 0.02436 0.02443 1.21138 D98 -0.00091 0.00016 0.00000 0.01214 0.01225 0.01134 D99 3.13624 0.00042 0.00000 0.01972 0.01969 -3.12725 D100 2.64771 0.00015 0.00000 0.03582 0.03590 2.68361 D101 -0.49833 0.00042 0.00000 0.04340 0.04335 -0.45498 D102 0.02611 -0.00052 0.00000 -0.03507 -0.03510 -0.00899 D103 -3.11195 -0.00074 0.00000 -0.04114 -0.04101 3.13022 D104 -0.09149 -0.00007 0.00000 0.04861 0.04869 -0.04280 D105 -2.27454 0.00021 0.00000 0.06049 0.06045 -2.21410 D106 1.98326 0.00017 0.00000 0.05651 0.05647 2.03973 D107 2.06608 0.00005 0.00000 0.05376 0.05381 2.11990 D108 -0.11697 0.00032 0.00000 0.06564 0.06557 -0.05140 D109 -2.14235 0.00029 0.00000 0.06166 0.06159 -2.08076 D110 -2.19133 -0.00016 0.00000 0.05465 0.05475 -2.13658 D111 1.90880 0.00012 0.00000 0.06653 0.06650 1.97530 D112 -0.11658 0.00008 0.00000 0.06255 0.06253 -0.05406 D113 -0.76534 -0.00080 0.00000 0.00752 0.00775 -0.75758 D114 1.43963 -0.00052 0.00000 0.00512 0.00494 1.44458 D115 -2.78946 -0.00025 0.00000 0.01034 0.01034 -2.77912 Item Value Threshold Converged? Maximum Force 0.009704 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.111615 0.001800 NO RMS Displacement 0.021061 0.001200 NO Predicted change in Energy=-8.098205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208081 -0.808927 0.696926 2 6 0 -2.201234 -0.818544 -0.701599 3 6 0 -1.331433 0.051564 -1.358435 4 6 0 -1.341046 0.061646 1.355118 5 1 0 -2.759380 -1.580534 1.253463 6 1 0 -2.741030 -1.599833 -1.255552 7 1 0 -1.157634 -0.040189 -2.443005 8 1 0 -1.183080 -0.025216 2.442499 9 6 0 1.472132 -0.103794 -1.133306 10 6 0 0.412716 -1.054934 -0.702307 11 6 0 0.410855 -1.059467 0.707868 12 6 0 1.478118 -0.120060 1.146224 13 8 0 2.092077 0.443331 0.008840 14 1 0 0.117576 -1.887836 -1.345047 15 1 0 0.112032 -1.892442 1.348358 16 8 0 1.912252 0.243644 2.227669 17 8 0 1.893573 0.286129 -2.210474 18 6 0 -1.021618 1.388143 0.755759 19 1 0 -0.021905 1.748085 1.123056 20 1 0 -1.780670 2.125473 1.140411 21 6 0 -1.048216 1.389768 -0.766785 22 1 0 -0.082816 1.800651 -1.169799 23 1 0 -1.859952 2.086346 -1.119882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.394465 1.394659 0.000000 4 C 1.393867 2.396819 2.713588 0.000000 5 H 1.099563 2.171272 3.394817 2.172271 0.000000 6 H 2.172956 1.099389 2.173628 3.396479 2.509156 7 H 3.399054 2.174266 1.102233 3.803912 4.313018 8 H 2.170681 3.398729 3.804602 1.102223 2.513472 9 C 4.170244 3.767075 2.816877 3.759467 5.077708 10 C 2.981099 2.624618 2.167233 2.924966 3.763440 11 C 2.630916 2.977860 2.922253 2.178298 3.258769 12 C 3.776834 4.176118 3.767804 2.832726 4.483400 13 O 4.531333 4.530957 3.707202 3.707355 5.402014 14 H 3.277557 2.633304 2.420966 3.635788 3.888903 15 H 2.642213 3.272121 3.631732 2.435147 2.889861 16 O 4.519760 5.160389 4.839269 3.373190 5.108899 17 O 5.145453 4.501606 3.343899 4.819398 6.093706 18 C 2.497654 2.895662 2.520367 1.490255 3.475711 19 H 3.391056 3.829676 3.278848 2.153615 4.311667 20 H 2.998344 3.498158 3.278284 2.121026 3.834729 21 C 2.884788 2.492056 1.490319 2.520343 3.978967 22 H 3.848547 3.401042 2.157298 3.313983 4.946575 23 H 3.435781 2.954627 2.115793 3.239490 4.459567 6 7 8 9 10 6 H 0.000000 7 H 2.519856 0.000000 8 H 4.310709 4.885593 0.000000 9 C 4.472562 2.938542 4.454515 0.000000 10 C 3.247940 2.554553 3.673784 1.487545 0.000000 11 C 3.752519 3.664299 2.572790 2.330137 1.410183 12 C 5.075379 4.453778 2.961638 2.279596 2.329407 13 O 5.397419 4.099507 4.107175 1.410027 2.360250 14 H 2.874471 2.499094 4.416624 2.249992 1.092680 15 H 3.873749 4.406510 2.522100 3.347804 2.235410 16 O 6.097891 5.596424 3.114405 3.407428 3.538314 17 O 5.093945 3.077405 5.586849 1.220632 2.503189 18 C 3.991210 3.505814 2.206523 3.466011 3.186204 19 H 4.925441 4.147842 2.496768 3.279142 3.373093 20 H 4.532200 4.233101 2.584185 4.551938 4.280367 21 C 3.470191 2.206006 3.509968 2.952494 2.848693 22 H 4.317030 2.482938 4.194409 2.458883 2.935723 23 H 3.792442 2.601165 4.196118 3.987440 3.899620 11 12 13 14 15 11 C 0.000000 12 C 1.487847 0.000000 13 O 2.360836 1.409964 0.000000 14 H 2.233086 3.344031 3.341558 0.000000 15 H 1.092415 2.246861 3.342263 2.693415 0.000000 16 O 2.502415 1.220768 2.235042 4.530825 2.928625 17 O 3.539180 3.406613 2.233712 2.937559 4.537108 18 C 2.836383 2.945475 3.338511 4.055021 3.521161 19 H 2.870889 2.395949 2.722642 4.396693 3.649950 20 H 3.890208 3.957544 4.371296 5.087975 4.446257 21 C 3.209711 3.510207 3.370279 3.526492 4.073439 22 H 3.456822 3.389633 2.821643 3.698081 4.474150 23 H 4.288750 4.598498 4.426290 4.444709 5.080520 16 17 18 19 20 16 O 0.000000 17 O 4.438385 0.000000 18 C 3.476203 4.302478 0.000000 19 H 2.687838 4.113246 1.124228 0.000000 20 H 4.284983 5.302045 1.125954 1.798882 0.000000 21 C 4.364027 3.457800 1.522778 2.180185 2.171439 22 H 4.236432 2.698684 2.181579 2.294266 2.885357 23 H 5.369467 4.303385 2.169867 2.919522 2.262021 21 22 23 21 C 0.000000 22 H 1.123941 0.000000 23 H 1.126416 1.800646 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 -2.291628 0.731966 0.656127 2 6 0 -2.303755 -0.666334 0.681023 3 6 0 -1.381073 -1.343738 -0.115755 4 6 0 -1.354510 1.369432 -0.155237 5 1 0 -2.890773 1.304054 1.379163 6 1 0 -2.906630 -1.204608 1.426314 7 1 0 -1.228645 -2.429226 0.000006 8 1 0 -1.189171 2.455727 -0.068506 9 6 0 1.406222 -1.151156 0.242989 10 6 0 0.285557 -0.696303 1.109019 11 6 0 0.301770 0.713747 1.098477 12 6 0 1.440742 1.128166 0.235524 13 8 0 2.079509 -0.023057 -0.269116 14 1 0 -0.078291 -1.325752 1.924714 15 1 0 -0.049012 1.367394 1.900392 16 8 0 1.914478 2.199958 -0.106691 17 8 0 1.841058 -2.237818 -0.103459 18 6 0 -0.946415 0.750977 -1.448230 19 1 0 0.081730 1.101845 -1.737536 20 1 0 -1.644209 1.136371 -2.243420 21 6 0 -0.992688 -0.771047 -1.435692 22 1 0 -0.005071 -1.190547 -1.770169 23 1 0 -1.755637 -1.122182 -2.186309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172821 0.8827321 0.6770686 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 470.5786698633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002046 0.002346 -0.008764 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503365677856E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 0.000096800 0.000183761 -0.000983374 2 6 0.000539546 0.000739326 0.001008442 3 6 -0.001283855 0.000208603 0.000412523 4 6 -0.000866878 0.000047507 -0.000864344 5 1 -0.000027764 0.000080392 0.000035393 6 1 -0.000092039 0.000094432 0.000095219 7 1 -0.000113414 -0.000116646 0.000020597 8 1 0.000313866 -0.000028484 -0.000090715 9 6 0.000409630 0.000758925 -0.000032305 10 6 0.000170019 -0.000325421 0.001032937 11 6 0.001036764 -0.000062919 -0.000793847 12 6 0.000335898 0.000083155 0.000454030 13 8 -0.000599658 -0.000105401 0.000119878 14 1 0.000135063 0.000144018 -0.000187296 15 1 -0.000403736 0.000175668 -0.000055743 16 8 0.000032191 -0.000033954 -0.000489204 17 8 0.000108933 -0.000339888 0.000078705 18 6 0.000268590 -0.000598405 -0.000278031 19 1 -0.000100547 0.000190333 0.000018562 20 1 -0.000209311 -0.000215367 -0.000111591 21 6 -0.000062334 -0.000313008 0.000457301 22 1 0.000201241 -0.000643933 0.000220723 23 1 0.000110995 0.000077306 -0.000067859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283855 RMS 0.000432457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240695 RMS 0.000189044 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05267 -0.00035 0.00200 0.00556 0.00819 Eigenvalues --- 0.00966 0.01145 0.01479 0.01505 0.01786 Eigenvalues --- 0.01854 0.02151 0.02226 0.02485 0.02534 Eigenvalues --- 0.02700 0.02943 0.03173 0.03281 0.03487 Eigenvalues --- 0.03664 0.03893 0.04072 0.04184 0.04223 Eigenvalues --- 0.04495 0.05217 0.05502 0.05660 0.06475 Eigenvalues --- 0.06858 0.07380 0.07811 0.09238 0.09331 Eigenvalues --- 0.10075 0.11573 0.12148 0.13054 0.18255 Eigenvalues --- 0.21950 0.29801 0.31708 0.34778 0.37488 Eigenvalues --- 0.38338 0.39575 0.39866 0.40215 0.40357 Eigenvalues --- 0.40726 0.41441 0.41661 0.41866 0.43204 Eigenvalues --- 0.49896 0.54978 0.63952 0.64927 0.70723 Eigenvalues --- 0.79674 1.61280 1.62513 Eigenvectors required to have negative eigenvalues: R12 R9 D38 D36 D37 1 -0.44936 -0.41434 0.17407 0.17269 0.17198 D3 D11 D21 D7 D52 1 -0.17114 0.16612 -0.16082 0.15851 -0.14860 RFO step: Lambda0=7.598446858D-07 Lambda=-6.81514471D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.05437845 RMS(Int)= 0.00303780 Iteration 2 RMS(Cart)= 0.00337793 RMS(Int)= 0.00102620 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00102614 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64292 -0.00124 0.00000 -0.03564 -0.03505 2.60788 R2 2.63403 -0.00064 0.00000 0.00759 0.00806 2.64209 R3 2.07787 -0.00002 0.00000 0.00003 0.00003 2.07790 R4 4.97171 0.00022 0.00000 0.03572 0.03593 5.00764 R5 2.63552 -0.00078 0.00000 0.00427 0.00440 2.63992 R6 2.07754 -0.00007 0.00000 0.00144 0.00144 2.07898 R7 4.95981 0.00026 0.00000 0.00787 0.00800 4.96780 R8 2.08292 -0.00003 0.00000 -0.00002 -0.00002 2.08290 R9 4.09548 0.00043 0.00000 -0.00271 -0.00264 4.09283 R10 2.81630 -0.00056 0.00000 0.00393 0.00306 2.81935 R11 2.08290 -0.00004 0.00000 -0.00031 -0.00031 2.08259 R12 4.11639 0.00006 0.00000 -0.03767 -0.03942 4.07697 R13 2.81617 -0.00072 0.00000 -0.00028 0.00060 2.81677 R14 2.81105 0.00018 0.00000 -0.00039 -0.00075 2.81030 R15 2.66456 -0.00030 0.00000 -0.00102 -0.00113 2.66343 R16 2.30666 -0.00014 0.00000 -0.00002 -0.00002 2.30665 R17 4.64662 -0.00027 0.00000 -0.21234 -0.21145 4.43517 R18 2.66486 -0.00083 0.00000 0.00610 0.00531 2.67017 R19 2.06487 -0.00004 0.00000 0.00024 0.00024 2.06511 R20 2.81162 0.00015 0.00000 -0.00142 -0.00217 2.80946 R21 2.06437 -0.00006 0.00000 0.00108 0.00108 2.06544 R22 2.66445 -0.00035 0.00000 0.00352 0.00219 2.66663 R23 2.30692 -0.00043 0.00000 -0.00010 -0.00010 2.30682 R24 2.12448 -0.00002 0.00000 -0.00077 -0.00077 2.12371 R25 2.12774 -0.00004 0.00000 0.00102 0.00102 2.12876 R26 2.87763 -0.00081 0.00000 0.00397 0.00512 2.88275 R27 2.12394 -0.00003 0.00000 -0.00042 0.00139 2.12533 R28 2.12862 -0.00001 0.00000 -0.00180 -0.00180 2.12681 A1 2.06399 0.00001 0.00000 -0.00506 -0.00621 2.05777 A2 2.09874 0.00001 0.00000 0.00860 0.00857 2.10730 A3 1.56943 0.00008 0.00000 0.00522 0.00478 1.57421 A4 2.10733 -0.00002 0.00000 -0.00245 -0.00130 2.10603 A5 2.01547 0.00000 0.00000 0.02145 0.02191 2.03738 A6 2.05976 0.00017 0.00000 0.01306 0.01304 2.07280 A7 2.10173 -0.00010 0.00000 -0.00346 -0.00329 2.09844 A8 1.57656 0.00000 0.00000 0.00342 0.00281 1.57937 A9 2.10863 -0.00006 0.00000 -0.00751 -0.00771 2.10092 A10 2.00960 0.00006 0.00000 0.01598 0.01686 2.02646 A11 2.10578 0.00004 0.00000 -0.00654 -0.00644 2.09933 A12 2.08490 -0.00008 0.00000 0.00727 0.00749 2.09239 A13 1.69965 -0.00001 0.00000 0.01464 0.01612 1.71577 A14 2.02130 0.00006 0.00000 0.00257 0.00243 2.02373 A15 1.75719 -0.00018 0.00000 -0.02715 -0.02902 1.72817 A16 2.10108 0.00006 0.00000 0.00857 0.00845 2.10953 A17 2.09365 -0.00001 0.00000 -0.01685 -0.01757 2.07609 A18 1.70854 -0.00020 0.00000 -0.02048 -0.02072 1.68783 A19 2.02216 -0.00004 0.00000 -0.00047 0.00040 2.02256 A20 1.73780 -0.00005 0.00000 0.01354 0.01231 1.75011 A21 1.90344 -0.00011 0.00000 -0.00666 -0.00709 1.89635 A22 2.35439 -0.00001 0.00000 0.00233 0.00222 2.35661 A23 1.61997 -0.00026 0.00000 -0.01370 -0.01741 1.60256 A24 2.02535 0.00013 0.00000 0.00435 0.00488 2.03023 A25 1.56032 0.00004 0.00000 -0.10068 -0.09979 1.46053 A26 1.52861 0.00022 0.00000 0.09213 0.09406 1.62267 A27 2.28073 -0.00006 0.00000 0.00412 0.00350 2.28423 A28 1.56950 -0.00001 0.00000 0.00733 0.00724 1.57674 A29 1.36924 0.00011 0.00000 -0.00331 -0.00307 1.36617 A30 1.73046 0.00017 0.00000 0.00012 0.00003 1.73049 A31 1.87898 -0.00008 0.00000 -0.00980 -0.00988 1.86910 A32 1.56451 -0.00006 0.00000 0.01656 0.01637 1.58088 A33 1.86788 0.00003 0.00000 0.00176 0.00112 1.86900 A34 2.10520 -0.00010 0.00000 -0.00388 -0.00317 2.10203 A35 2.19619 0.00006 0.00000 -0.00226 -0.00212 2.19407 A36 1.56764 -0.00007 0.00000 -0.01545 -0.01570 1.55195 A37 2.28518 -0.00005 0.00000 0.01152 0.01044 2.29562 A38 1.37225 -0.00002 0.00000 -0.00950 -0.00898 1.36327 A39 1.87186 -0.00013 0.00000 0.00865 0.00731 1.87918 A40 1.73595 0.00013 0.00000 0.01971 0.01935 1.75530 A41 1.56903 -0.00009 0.00000 -0.03078 -0.03009 1.53894 A42 1.86674 0.00011 0.00000 0.00305 0.00358 1.87033 A43 2.20076 -0.00008 0.00000 -0.01430 -0.01431 2.18645 A44 2.10008 0.00002 0.00000 0.01537 0.01505 2.11513 A45 1.90390 -0.00013 0.00000 -0.00824 -0.00868 1.89521 A46 2.35210 0.00033 0.00000 0.01086 0.01108 2.36318 A47 2.02719 -0.00020 0.00000 -0.00262 -0.00240 2.02479 A48 1.88276 0.00011 0.00000 0.01024 0.01054 1.89330 A49 1.92217 0.00007 0.00000 0.00331 0.00378 1.92595 A50 1.87653 -0.00004 0.00000 -0.00951 -0.00833 1.86821 A51 1.98158 -0.00004 0.00000 -0.00437 -0.00712 1.97446 A52 1.85272 0.00003 0.00000 0.00749 0.00708 1.85980 A53 1.91968 0.00005 0.00000 0.00446 0.00585 1.92553 A54 1.90614 -0.00006 0.00000 -0.00093 -0.00080 1.90535 A55 1.98154 -0.00002 0.00000 0.00069 -0.00222 1.97933 A56 1.92745 0.00007 0.00000 -0.00313 -0.00593 1.92152 A57 1.86909 -0.00006 0.00000 0.00989 0.01176 1.88085 A58 1.92187 -0.00004 0.00000 -0.01519 -0.01019 1.91168 A59 1.90357 0.00001 0.00000 0.00770 0.00732 1.91090 A60 1.85512 0.00003 0.00000 0.00107 0.00009 1.85522 A61 1.82835 0.00028 0.00000 0.09621 0.09497 1.92332 D1 -0.00704 0.00002 0.00000 0.00965 0.00952 0.00248 D2 2.96301 0.00006 0.00000 0.02258 0.02263 2.98564 D3 0.87314 0.00003 0.00000 0.00212 0.00146 0.87460 D4 -2.97652 -0.00002 0.00000 0.00291 0.00271 -2.97381 D5 -0.00647 0.00002 0.00000 0.01584 0.01582 0.00935 D6 -2.09634 -0.00001 0.00000 -0.00462 -0.00535 -2.10169 D7 -0.88539 0.00004 0.00000 0.03511 0.03557 -0.84982 D8 2.08466 0.00008 0.00000 0.04804 0.04868 2.13334 D9 -0.00521 0.00004 0.00000 0.02758 0.02751 0.02230 D10 -2.94895 0.00001 0.00000 0.01438 0.01402 -2.93492 D11 0.59144 0.00002 0.00000 0.03968 0.03820 0.62964 D12 0.01965 0.00005 0.00000 0.02228 0.02185 0.04149 D13 -2.72315 0.00006 0.00000 0.04758 0.04602 -2.67712 D14 0.00970 -0.00008 0.00000 -0.05133 -0.05120 -0.04150 D15 1.97387 -0.00001 0.00000 -0.05753 -0.05744 1.91643 D16 -2.20654 -0.00002 0.00000 -0.04198 -0.04206 -2.24860 D17 2.17172 -0.00002 0.00000 -0.03161 -0.03099 2.14072 D18 -2.14730 0.00004 0.00000 -0.03780 -0.03723 -2.18454 D19 -0.04453 0.00004 0.00000 -0.02226 -0.02185 -0.06638 D20 2.95167 -0.00002 0.00000 0.00828 0.00888 2.96055 D21 -0.60282 0.00003 0.00000 0.01805 0.01920 -0.58362 D22 -0.01767 -0.00005 0.00000 -0.00514 -0.00471 -0.02238 D23 2.71102 0.00000 0.00000 0.00464 0.00562 2.71664 D24 -1.95614 -0.00009 0.00000 -0.06211 -0.06115 -2.01729 D25 0.00973 -0.00008 0.00000 -0.05140 -0.05155 -0.04182 D26 2.22125 -0.00004 0.00000 -0.05510 -0.05512 2.16613 D27 2.15940 0.00001 0.00000 -0.06529 -0.06465 2.09475 D28 -2.15792 0.00002 0.00000 -0.05458 -0.05504 -2.21297 D29 0.05360 0.00006 0.00000 -0.05828 -0.05861 -0.00502 D30 1.18922 0.00002 0.00000 -0.03171 -0.03086 1.15837 D31 3.13089 0.00010 0.00000 -0.03264 -0.03253 3.09836 D32 -0.92245 0.00012 0.00000 -0.03083 -0.03073 -0.95317 D33 -0.87226 0.00001 0.00000 -0.03182 -0.03053 -0.90279 D34 1.06941 0.00009 0.00000 -0.03276 -0.03221 1.03720 D35 -2.98393 0.00011 0.00000 -0.03094 -0.03040 -3.01433 D36 0.60409 -0.00011 0.00000 -0.09848 -0.09940 0.50470 D37 2.77237 -0.00012 0.00000 -0.12049 -0.11896 2.65342 D38 -1.49803 -0.00007 0.00000 -0.11533 -0.11538 -1.61341 D39 -2.93104 -0.00006 0.00000 -0.09135 -0.09162 -3.02266 D40 -0.76276 -0.00007 0.00000 -0.11336 -0.11118 -0.87394 D41 1.25003 -0.00003 0.00000 -0.10819 -0.10760 1.14243 D42 -1.12151 -0.00016 0.00000 -0.08841 -0.08808 -1.20959 D43 1.04677 -0.00017 0.00000 -0.11042 -0.10764 0.93913 D44 3.05956 -0.00013 0.00000 -0.10525 -0.10407 2.95549 D45 -3.12704 -0.00005 0.00000 -0.04588 -0.04574 3.11041 D46 -1.18653 0.00008 0.00000 -0.03214 -0.03162 -1.21815 D47 0.92130 0.00009 0.00000 -0.02051 -0.02050 0.90080 D48 -1.06701 -0.00016 0.00000 -0.04845 -0.04790 -1.11491 D49 0.87350 -0.00003 0.00000 -0.03471 -0.03379 0.83972 D50 2.98133 -0.00002 0.00000 -0.02308 -0.02266 2.95867 D51 -2.70024 -0.00010 0.00000 -0.11923 -0.11827 -2.81851 D52 1.57161 -0.00015 0.00000 -0.12457 -0.12400 1.44761 D53 -0.53890 -0.00002 0.00000 -0.11403 -0.11291 -0.65182 D54 0.82280 -0.00012 0.00000 -0.09725 -0.09732 0.72548 D55 -1.18854 -0.00016 0.00000 -0.10260 -0.10305 -1.29159 D56 2.98413 -0.00003 0.00000 -0.09205 -0.09196 2.89217 D57 -0.98672 0.00015 0.00000 -0.08090 -0.08026 -1.06699 D58 -2.99806 0.00010 0.00000 -0.08624 -0.08600 -3.08405 D59 1.17461 0.00023 0.00000 -0.07569 -0.07491 1.09971 D60 1.83889 -0.00011 0.00000 -0.02167 -0.02241 1.81648 D61 1.95416 -0.00009 0.00000 -0.04621 -0.04623 1.90793 D62 0.00370 -0.00008 0.00000 -0.03613 -0.03584 -0.03214 D63 -2.67020 -0.00008 0.00000 -0.02740 -0.02757 -2.69777 D64 -1.29804 -0.00009 0.00000 -0.02651 -0.02679 -1.32483 D65 -1.18277 -0.00008 0.00000 -0.05104 -0.05061 -1.23337 D66 -3.13323 -0.00007 0.00000 -0.04096 -0.04021 3.10974 D67 0.47605 -0.00007 0.00000 -0.03223 -0.03194 0.44411 D68 0.26218 -0.00005 0.00000 0.09005 0.08917 0.35135 D69 0.37746 -0.00004 0.00000 0.06551 0.06535 0.44281 D70 -1.57300 -0.00003 0.00000 0.07559 0.07574 -1.49726 D71 2.03628 -0.00003 0.00000 0.08432 0.08401 2.12029 D72 0.00342 0.00010 0.00000 0.02840 0.02849 0.03191 D73 3.14134 0.00009 0.00000 0.03222 0.03194 -3.10990 D74 1.62262 -0.00016 0.00000 -0.02090 -0.02356 1.59906 D75 0.09054 -0.00006 0.00000 -0.11953 -0.12096 -0.03042 D76 -1.81279 0.00005 0.00000 -0.10791 -0.11250 -1.92529 D77 2.44410 -0.00006 0.00000 -0.11453 -0.11371 2.33039 D78 -0.00517 0.00005 0.00000 0.02743 0.02695 0.02178 D79 -0.48014 0.00024 0.00000 0.04740 0.04749 -0.43265 D80 -2.32916 0.00009 0.00000 0.02051 0.02114 -2.30803 D81 1.31666 -0.00002 0.00000 0.00661 0.00693 1.32359 D82 0.46888 -0.00019 0.00000 0.03858 0.03765 0.50654 D83 -0.00609 0.00000 0.00000 0.05855 0.05819 0.05211 D84 -1.85511 -0.00014 0.00000 0.03166 0.03184 -1.82327 D85 1.79071 -0.00025 0.00000 0.01776 0.01763 1.80835 D86 2.31509 -0.00002 0.00000 0.03545 0.03413 2.34923 D87 1.84012 0.00017 0.00000 0.05542 0.05467 1.89480 D88 -0.00890 0.00003 0.00000 0.02853 0.02832 0.01942 D89 -2.64626 -0.00009 0.00000 0.01463 0.01411 -2.63215 D90 -1.32549 -0.00007 0.00000 0.02567 0.02501 -1.30048 D91 -1.80046 0.00012 0.00000 0.04564 0.04555 -1.75491 D92 2.63371 -0.00002 0.00000 0.01875 0.01920 2.65290 D93 -0.00366 -0.00014 0.00000 0.00485 0.00499 0.00133 D94 -1.82253 0.00005 0.00000 0.00061 0.00147 -1.82105 D95 1.32207 0.00000 0.00000 -0.00224 -0.00223 1.31984 D96 -1.93321 0.00009 0.00000 -0.03026 -0.02874 -1.96195 D97 1.21138 0.00003 0.00000 -0.03311 -0.03244 1.17894 D98 0.01134 0.00003 0.00000 -0.01221 -0.01185 -0.00051 D99 -3.12725 -0.00002 0.00000 -0.01506 -0.01556 3.14038 D100 2.68361 0.00011 0.00000 -0.00928 -0.00834 2.67527 D101 -0.45498 0.00005 0.00000 -0.01213 -0.01205 -0.46702 D102 -0.00899 -0.00008 0.00000 -0.01052 -0.01082 -0.01981 D103 3.13022 -0.00004 0.00000 -0.00823 -0.00790 3.12233 D104 -0.04280 0.00006 0.00000 0.13385 0.13358 0.09078 D105 -2.21410 0.00001 0.00000 0.14930 0.15075 -2.06334 D106 2.03973 -0.00002 0.00000 0.15215 0.15222 2.19195 D107 2.11990 0.00016 0.00000 0.13843 0.13781 2.25771 D108 -0.05140 0.00011 0.00000 0.15388 0.15498 0.10358 D109 -2.08076 0.00008 0.00000 0.15673 0.15645 -1.92431 D110 -2.13658 0.00018 0.00000 0.14945 0.14925 -1.98733 D111 1.97530 0.00014 0.00000 0.16490 0.16643 2.14173 D112 -0.05406 0.00011 0.00000 0.16775 0.16789 0.11383 D113 -0.75758 -0.00009 0.00000 0.09539 0.09831 -0.65927 D114 1.44458 -0.00010 0.00000 0.08293 0.08398 1.52856 D115 -2.77912 -0.00008 0.00000 0.08470 0.08738 -2.69174 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.274070 0.001800 NO RMS Displacement 0.054219 0.001200 NO Predicted change in Energy=-5.066497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217324 -0.826256 0.686622 2 6 0 -2.209871 -0.803191 -0.693193 3 6 0 -1.330544 0.063911 -1.346256 4 6 0 -1.339461 0.028536 1.360018 5 1 0 -2.776349 -1.599730 1.232795 6 1 0 -2.773229 -1.557149 -1.262845 7 1 0 -1.178599 -0.014779 -2.435115 8 1 0 -1.161885 -0.081479 2.442100 9 6 0 1.472669 -0.137875 -1.178679 10 6 0 0.406336 -1.060383 -0.705905 11 6 0 0.424901 -1.027199 0.706575 12 6 0 1.483667 -0.064158 1.108874 13 8 0 2.080227 0.461390 -0.056964 14 1 0 0.096726 -1.909666 -1.319981 15 1 0 0.131395 -1.851762 1.361226 16 8 0 1.925248 0.349249 2.169182 17 8 0 1.907945 0.191432 -2.270473 18 6 0 -1.067749 1.378729 0.789969 19 1 0 -0.124129 1.804787 1.227037 20 1 0 -1.907728 2.052166 1.121484 21 6 0 -0.994605 1.382193 -0.733759 22 1 0 0.030515 1.709969 -1.060240 23 1 0 -1.714921 2.144272 -1.142470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380028 0.000000 3 C 2.389848 1.396987 0.000000 4 C 1.398133 2.380138 2.706520 0.000000 5 H 1.099580 2.159815 3.392574 2.175335 0.000000 6 H 2.154915 1.100150 2.171666 3.383711 2.496006 7 H 3.388612 2.172420 1.102222 3.798788 4.303306 8 H 2.179529 3.383667 3.794894 1.102060 2.524677 9 C 4.191571 3.773519 2.815459 3.792196 5.099645 10 C 2.979520 2.628849 2.165834 2.915748 3.765493 11 C 2.649930 2.991915 2.913113 2.157437 3.294344 12 C 3.802161 4.175624 3.736824 2.835792 4.530020 13 O 4.547516 4.517620 3.667919 3.726858 5.431209 14 H 3.248856 2.633921 2.435734 3.605781 3.855813 15 H 2.650139 3.286589 3.624573 2.387245 2.921470 16 O 4.554196 5.159507 4.799990 3.378746 5.174974 17 O 5.176674 4.520343 3.370201 4.873668 6.117496 18 C 2.488808 2.874889 2.522155 1.490572 3.462171 19 H 3.405276 3.852162 3.332856 2.156336 4.315674 20 H 2.927502 3.396676 3.221186 2.115397 3.755428 21 C 2.896511 2.500884 1.491937 2.516986 3.991718 22 H 3.812709 3.386743 2.154947 3.249877 4.908218 23 H 3.524490 3.022311 2.125365 3.298448 4.559174 6 7 8 9 10 6 H 0.000000 7 H 2.509177 0.000000 8 H 4.301238 4.877699 0.000000 9 C 4.477620 2.936496 4.478180 0.000000 10 C 3.265975 2.568165 3.650686 1.487146 0.000000 11 C 3.793086 3.669663 2.534625 2.333002 1.412992 12 C 5.096591 4.432827 2.962557 2.288766 2.333780 13 O 5.393022 4.062301 4.129325 1.409428 2.353472 14 H 2.892089 2.541767 4.368023 2.247761 1.092808 15 H 3.925480 4.416198 2.444333 3.344778 2.230450 16 O 6.122814 5.564704 3.128962 3.413252 3.544049 17 O 5.097671 3.097804 5.630868 1.220624 2.503946 18 C 3.967630 3.515013 2.206944 3.553785 3.218669 19 H 4.951754 4.223042 2.472108 3.480111 3.496693 20 H 4.411494 4.177713 2.617775 4.638331 4.287447 21 C 3.476085 2.209071 3.500914 2.931894 2.815952 22 H 4.309999 2.515351 4.110655 2.346991 2.818092 23 H 3.851626 2.572950 4.255462 3.920489 3.867833 11 12 13 14 15 11 C 0.000000 12 C 1.486700 0.000000 13 O 2.353507 1.411121 0.000000 14 H 2.234587 3.350947 3.339370 0.000000 15 H 1.092986 2.255627 3.340641 2.682057 0.000000 16 O 2.506964 1.220718 2.234350 4.540975 2.952144 17 O 3.542216 3.415453 2.236555 2.932331 4.529902 18 C 2.832569 2.948448 3.386526 4.076939 3.492900 19 H 2.931290 2.468183 2.883151 4.509240 3.667922 20 H 3.885331 3.997568 4.452313 5.067021 4.410913 21 C 3.145589 3.410141 3.280324 3.517243 4.014387 22 H 3.281656 3.156617 2.601314 3.629547 4.308086 23 H 4.249239 4.491846 4.291103 4.443871 5.064155 16 17 18 19 20 16 O 0.000000 17 O 4.442492 0.000000 18 C 3.452547 4.430658 0.000000 19 H 2.684432 4.354861 1.123821 0.000000 20 H 4.323112 5.433881 1.126492 1.803764 0.000000 21 C 4.244948 3.493450 1.525487 2.186558 2.173611 22 H 3.983809 2.700992 2.176965 2.294459 2.938333 23 H 5.238317 4.267450 2.176972 2.874097 2.274015 21 22 23 21 C 0.000000 22 H 1.124677 0.000000 23 H 1.125462 1.800535 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 -2.343881 0.574748 0.693300 2 6 0 -2.277897 -0.801423 0.614066 3 6 0 -1.306428 -1.381769 -0.205091 4 6 0 -1.429381 1.318010 -0.059048 5 1 0 -2.984505 1.064607 1.440772 6 1 0 -2.875414 -1.424795 1.295764 7 1 0 -1.116569 -2.466549 -0.159289 8 1 0 -1.305735 2.400063 0.109500 9 6 0 1.462664 -1.117827 0.229963 10 6 0 0.307951 -0.726969 1.081709 11 6 0 0.271004 0.685288 1.108381 12 6 0 1.385418 1.169532 0.251722 13 8 0 2.069229 0.051470 -0.271348 14 1 0 -0.042570 -1.389360 1.877072 15 1 0 -0.113679 1.291177 1.932722 16 8 0 1.814446 2.263025 -0.080484 17 8 0 1.967219 -2.176756 -0.107700 18 6 0 -1.028170 0.819087 -1.405120 19 1 0 -0.072485 1.309872 -1.734922 20 1 0 -1.824974 1.148284 -2.130184 21 6 0 -0.892398 -0.699148 -1.465441 22 1 0 0.168054 -0.971909 -1.722231 23 1 0 -1.532550 -1.100479 -2.299589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223372 0.8812142 0.6747711 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 470.7132606977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 -0.019651 0.002148 -0.022673 Ang= -3.45 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) = -0.498181628826E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.000449487 -0.001038704 0.014247542 2 6 -0.003160357 -0.001033421 -0.014891298 3 6 0.005104231 0.000458088 0.001378216 4 6 0.004388598 0.001053733 0.001014012 5 1 -0.000038915 -0.000185180 0.000479744 6 1 -0.000094701 -0.000100369 -0.000866971 7 1 0.000389038 0.000048717 0.000191164 8 1 -0.001130400 0.000086535 0.000194546 9 6 -0.000121212 -0.000807176 0.002305975 10 6 -0.002930738 0.001093396 -0.002855556 11 6 -0.005947853 0.000630564 0.002417949 12 6 0.000240704 -0.000168131 -0.002893909 13 8 0.002787478 0.001733351 0.000358210 14 1 0.000337919 -0.000134098 0.000151027 15 1 0.002107409 -0.000571668 0.000331473 16 8 -0.000677367 -0.000586135 -0.000912879 17 8 -0.000038809 0.000084948 0.000755027 18 6 -0.000931428 -0.000552592 -0.002022193 19 1 -0.000002509 -0.000379152 -0.000730017 20 1 0.000491986 0.000283560 -0.000156263 21 6 -0.000092220 -0.000523806 0.001528857 22 1 -0.000907824 0.000911180 -0.000604355 23 1 -0.000222517 -0.000303639 0.000579700 ------------------------------------------------------------------- Cartesian Forces: Max 0.014891298 RMS 0.002930967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013111769 RMS 0.001148695 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 18 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05232 0.00086 0.00236 0.00569 0.00837 Eigenvalues --- 0.00958 0.01125 0.01477 0.01521 0.01792 Eigenvalues --- 0.01850 0.02172 0.02218 0.02493 0.02515 Eigenvalues --- 0.02689 0.02940 0.03160 0.03272 0.03482 Eigenvalues --- 0.03668 0.03889 0.04071 0.04171 0.04220 Eigenvalues --- 0.04495 0.05215 0.05491 0.05658 0.06476 Eigenvalues --- 0.06858 0.07381 0.07801 0.09209 0.09268 Eigenvalues --- 0.10079 0.11548 0.12152 0.13035 0.18249 Eigenvalues --- 0.22221 0.29731 0.31817 0.34909 0.37638 Eigenvalues --- 0.38322 0.39574 0.39866 0.40227 0.40369 Eigenvalues --- 0.40739 0.41498 0.41680 0.41858 0.43203 Eigenvalues --- 0.50131 0.54915 0.64003 0.64969 0.70540 Eigenvalues --- 0.79651 1.61284 1.62528 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D11 D36 1 -0.45376 -0.41006 -0.17219 0.16833 0.16623 D38 D37 D21 D7 D52 1 0.16572 0.16281 -0.16020 0.15780 -0.15494 RFO step: Lambda0=3.970943003D-05 Lambda=-1.18049580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01741160 RMS(Int)= 0.00023740 Iteration 2 RMS(Cart)= 0.00024214 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60788 0.01311 0.00000 0.04136 0.04143 2.64930 R2 2.64209 0.00067 0.00000 -0.00616 -0.00606 2.63603 R3 2.07790 0.00039 0.00000 -0.00056 -0.00056 2.07734 R4 5.00764 -0.00077 0.00000 -0.02827 -0.02832 4.97932 R5 2.63992 0.00093 0.00000 -0.00456 -0.00449 2.63544 R6 2.07898 0.00057 0.00000 -0.00135 -0.00135 2.07764 R7 4.96780 -0.00026 0.00000 0.00526 0.00528 4.97308 R8 2.08290 -0.00014 0.00000 0.00063 0.00063 2.08353 R9 4.09283 -0.00143 0.00000 0.00011 0.00005 4.09288 R10 2.81935 -0.00015 0.00000 -0.00232 -0.00237 2.81698 R11 2.08259 0.00000 0.00000 0.00021 0.00021 2.08280 R12 4.07697 -0.00098 0.00000 0.02532 0.02520 4.10216 R13 2.81677 0.00036 0.00000 -0.00115 -0.00113 2.81564 R14 2.81030 0.00074 0.00000 -0.00169 -0.00168 2.80862 R15 2.66343 -0.00014 0.00000 0.00379 0.00383 2.66727 R16 2.30665 -0.00067 0.00000 -0.00022 -0.00022 2.30643 R17 4.43517 -0.00021 0.00000 0.03654 0.03666 4.47183 R18 2.67017 0.00200 0.00000 -0.00669 -0.00676 2.66341 R19 2.06511 -0.00008 0.00000 -0.00047 -0.00047 2.06464 R20 2.80946 -0.00006 0.00000 0.00505 0.00497 2.81443 R21 2.06544 0.00006 0.00000 -0.00054 -0.00054 2.06490 R22 2.66663 -0.00095 0.00000 -0.00262 -0.00269 2.66394 R23 2.30682 -0.00124 0.00000 0.00006 0.00006 2.30688 R24 2.12371 -0.00043 0.00000 -0.00004 -0.00004 2.12367 R25 2.12876 -0.00024 0.00000 -0.00042 -0.00042 2.12834 R26 2.88275 -0.00115 0.00000 -0.00256 -0.00254 2.88022 R27 2.12533 -0.00036 0.00000 0.00013 0.00025 2.12559 R28 2.12681 -0.00027 0.00000 0.00043 0.00043 2.12724 A1 2.05777 -0.00155 0.00000 0.00205 0.00189 2.05966 A2 2.10730 0.00080 0.00000 -0.00517 -0.00521 2.10210 A3 1.57421 -0.00099 0.00000 -0.00052 -0.00063 1.57358 A4 2.10603 0.00073 0.00000 0.00336 0.00356 2.10958 A5 2.03738 0.00037 0.00000 -0.01400 -0.01400 2.02338 A6 2.07280 -0.00231 0.00000 -0.01205 -0.01206 2.06074 A7 2.09844 0.00130 0.00000 0.00391 0.00386 2.10229 A8 1.57937 -0.00123 0.00000 -0.00859 -0.00865 1.57072 A9 2.10092 0.00095 0.00000 0.00632 0.00630 2.10722 A10 2.02646 0.00034 0.00000 -0.00430 -0.00420 2.02226 A11 2.09933 -0.00101 0.00000 0.00042 0.00043 2.09977 A12 2.09239 0.00082 0.00000 0.00380 0.00380 2.09619 A13 1.71577 0.00010 0.00000 -0.00740 -0.00730 1.70846 A14 2.02373 0.00003 0.00000 -0.00504 -0.00505 2.01868 A15 1.72817 0.00011 0.00000 0.00614 0.00595 1.73412 A16 2.10953 -0.00099 0.00000 -0.00616 -0.00606 2.10347 A17 2.07609 0.00030 0.00000 0.00785 0.00772 2.08380 A18 1.68783 0.00062 0.00000 0.01428 0.01428 1.70211 A19 2.02256 0.00060 0.00000 0.00211 0.00211 2.02468 A20 1.75011 -0.00031 0.00000 -0.00183 -0.00197 1.74814 A21 1.89635 0.00196 0.00000 0.01001 0.00988 1.90622 A22 2.35661 -0.00060 0.00000 -0.00262 -0.00260 2.35402 A23 1.60256 -0.00018 0.00000 0.00816 0.00774 1.61030 A24 2.03023 -0.00136 0.00000 -0.00739 -0.00729 2.02293 A25 1.46053 0.00020 0.00000 0.03621 0.03629 1.49682 A26 1.62267 0.00013 0.00000 -0.03011 -0.02998 1.59269 A27 2.28423 0.00036 0.00000 -0.00049 -0.00052 2.28371 A28 1.57674 0.00102 0.00000 -0.00363 -0.00366 1.57308 A29 1.36617 -0.00054 0.00000 -0.00015 -0.00014 1.36603 A30 1.73049 0.00004 0.00000 0.00250 0.00252 1.73301 A31 1.86910 0.00032 0.00000 0.00171 0.00165 1.87075 A32 1.58088 0.00018 0.00000 -0.00888 -0.00888 1.57200 A33 1.86900 -0.00110 0.00000 -0.00052 -0.00057 1.86843 A34 2.10203 0.00030 0.00000 0.00044 0.00048 2.10250 A35 2.19407 0.00055 0.00000 0.00296 0.00298 2.19705 A36 1.55195 0.00121 0.00000 0.01361 0.01361 1.56556 A37 2.29562 0.00032 0.00000 -0.00982 -0.01002 2.28560 A38 1.36327 -0.00017 0.00000 0.01585 0.01574 1.37902 A39 1.87918 0.00062 0.00000 0.00254 0.00227 1.88144 A40 1.75530 -0.00002 0.00000 -0.01553 -0.01551 1.73980 A41 1.53894 0.00028 0.00000 0.02285 0.02269 1.56163 A42 1.87033 -0.00133 0.00000 -0.00565 -0.00559 1.86473 A43 2.18645 0.00099 0.00000 0.01532 0.01508 2.20153 A44 2.11513 -0.00006 0.00000 -0.01653 -0.01642 2.09871 A45 1.89521 0.00267 0.00000 0.01176 0.01168 1.90690 A46 2.36318 -0.00171 0.00000 -0.01704 -0.01700 2.34618 A47 2.02479 -0.00096 0.00000 0.00528 0.00532 2.03011 A48 1.89330 -0.00221 0.00000 -0.01502 -0.01497 1.87833 A49 1.92595 -0.00014 0.00000 0.00099 0.00100 1.92695 A50 1.86821 -0.00025 0.00000 0.00143 0.00154 1.86975 A51 1.97446 0.00139 0.00000 0.00657 0.00639 1.98085 A52 1.85980 0.00026 0.00000 -0.00127 -0.00130 1.85850 A53 1.92553 -0.00122 0.00000 -0.00745 -0.00736 1.91818 A54 1.90535 -0.00006 0.00000 -0.00045 -0.00047 1.90488 A55 1.97933 0.00092 0.00000 0.00141 0.00129 1.98062 A56 1.92152 -0.00012 0.00000 0.00247 0.00223 1.92376 A57 1.88085 -0.00025 0.00000 -0.00148 -0.00138 1.87947 A58 1.91168 -0.00058 0.00000 0.00378 0.00407 1.91575 A59 1.91090 0.00005 0.00000 -0.00353 -0.00356 1.90734 A60 1.85522 -0.00009 0.00000 -0.00313 -0.00314 1.85208 A61 1.92332 -0.00020 0.00000 -0.02172 -0.02190 1.90142 D1 0.00248 0.00015 0.00000 0.01347 0.01346 0.01594 D2 2.98564 -0.00019 0.00000 0.00100 0.00100 2.98665 D3 0.87460 -0.00023 0.00000 0.01069 0.01065 0.88525 D4 -2.97381 0.00021 0.00000 0.01149 0.01147 -2.96234 D5 0.00935 -0.00013 0.00000 -0.00098 -0.00098 0.00837 D6 -2.10169 -0.00017 0.00000 0.00871 0.00867 -2.09303 D7 -0.84982 0.00026 0.00000 -0.00789 -0.00787 -0.85769 D8 2.13334 -0.00008 0.00000 -0.02036 -0.02032 2.11301 D9 0.02230 -0.00012 0.00000 -0.01067 -0.01068 0.01162 D10 -2.93492 -0.00042 0.00000 -0.01559 -0.01564 -2.95056 D11 0.62964 -0.00035 0.00000 -0.02633 -0.02643 0.60321 D12 0.04149 -0.00048 0.00000 -0.01446 -0.01452 0.02698 D13 -2.67712 -0.00040 0.00000 -0.02520 -0.02531 -2.70243 D14 -0.04150 0.00025 0.00000 0.01973 0.01981 -0.02169 D15 1.91643 -0.00032 0.00000 0.02152 0.02148 1.93791 D16 -2.24860 -0.00047 0.00000 0.01043 0.01039 -2.23821 D17 2.14072 0.00071 0.00000 0.00834 0.00849 2.14921 D18 -2.18454 0.00014 0.00000 0.01012 0.01017 -2.17437 D19 -0.06638 -0.00001 0.00000 -0.00097 -0.00092 -0.06730 D20 2.96055 0.00007 0.00000 -0.00916 -0.00912 2.95143 D21 -0.58362 -0.00039 0.00000 -0.01265 -0.01257 -0.59618 D22 -0.02238 0.00038 0.00000 0.00356 0.00361 -0.01877 D23 2.71664 -0.00007 0.00000 0.00007 0.00016 2.71680 D24 -2.01729 0.00067 0.00000 0.02449 0.02453 -1.99276 D25 -0.04182 0.00025 0.00000 0.02016 0.02011 -0.02172 D26 2.16613 0.00065 0.00000 0.02417 0.02414 2.19027 D27 2.09475 -0.00022 0.00000 0.02657 0.02660 2.12135 D28 -2.21297 -0.00064 0.00000 0.02225 0.02218 -2.19079 D29 -0.00502 -0.00025 0.00000 0.02625 0.02621 0.02119 D30 1.15837 0.00011 0.00000 0.01280 0.01286 1.17122 D31 3.09836 -0.00098 0.00000 0.01371 0.01372 3.11207 D32 -0.95317 -0.00024 0.00000 0.01380 0.01382 -0.93935 D33 -0.90279 0.00002 0.00000 0.01843 0.01854 -0.88425 D34 1.03720 -0.00107 0.00000 0.01934 0.01940 1.05660 D35 -3.01433 -0.00032 0.00000 0.01943 0.01950 -2.99483 D36 0.50470 0.00134 0.00000 0.02512 0.02508 0.52978 D37 2.65342 0.00116 0.00000 0.03294 0.03304 2.68646 D38 -1.61341 0.00085 0.00000 0.02971 0.02972 -1.58369 D39 -3.02266 0.00066 0.00000 0.02289 0.02289 -2.99977 D40 -0.87394 0.00048 0.00000 0.03071 0.03085 -0.84308 D41 1.14243 0.00018 0.00000 0.02748 0.02753 1.16995 D42 -1.20959 0.00084 0.00000 0.01629 0.01628 -1.19332 D43 0.93913 0.00066 0.00000 0.02411 0.02424 0.96337 D44 2.95549 0.00036 0.00000 0.02087 0.02091 2.97640 D45 3.11041 0.00101 0.00000 0.02342 0.02339 3.13380 D46 -1.21815 -0.00026 0.00000 0.01154 0.01154 -1.20661 D47 0.90080 -0.00027 0.00000 -0.00196 -0.00205 0.89876 D48 -1.11491 0.00173 0.00000 0.02902 0.02899 -1.08592 D49 0.83972 0.00046 0.00000 0.01714 0.01714 0.85686 D50 2.95867 0.00045 0.00000 0.00364 0.00356 2.96222 D51 -2.81851 -0.00004 0.00000 0.03693 0.03705 -2.78147 D52 1.44761 -0.00012 0.00000 0.03712 0.03721 1.48482 D53 -0.65182 -0.00072 0.00000 0.03275 0.03286 -0.61896 D54 0.72548 0.00041 0.00000 0.02878 0.02876 0.75424 D55 -1.29159 0.00032 0.00000 0.02897 0.02893 -1.26266 D56 2.89217 -0.00027 0.00000 0.02460 0.02457 2.91674 D57 -1.06699 -0.00032 0.00000 0.01272 0.01276 -1.05423 D58 -3.08405 -0.00040 0.00000 0.01291 0.01292 -3.07113 D59 1.09971 -0.00100 0.00000 0.00854 0.00857 1.10828 D60 1.81648 0.00048 0.00000 0.00793 0.00796 1.82443 D61 1.90793 -0.00007 0.00000 0.01663 0.01668 1.92462 D62 -0.03214 -0.00011 0.00000 0.01395 0.01407 -0.01807 D63 -2.69777 0.00023 0.00000 0.00776 0.00783 -2.68994 D64 -1.32483 0.00042 0.00000 0.00195 0.00194 -1.32289 D65 -1.23337 -0.00012 0.00000 0.01065 0.01067 -1.22270 D66 3.10974 -0.00016 0.00000 0.00797 0.00805 3.11780 D67 0.44411 0.00018 0.00000 0.00178 0.00181 0.44592 D68 0.35135 0.00034 0.00000 -0.03298 -0.03312 0.31823 D69 0.44281 -0.00021 0.00000 -0.02428 -0.02439 0.41842 D70 -1.49726 -0.00025 0.00000 -0.02697 -0.02701 -1.52427 D71 2.12029 0.00009 0.00000 -0.03316 -0.03325 2.08704 D72 0.03191 0.00012 0.00000 -0.01717 -0.01715 0.01476 D73 -3.10990 0.00016 0.00000 -0.01245 -0.01241 -3.12232 D74 1.59906 -0.00023 0.00000 0.00260 0.00260 1.60166 D75 -0.03042 0.00070 0.00000 0.04238 0.04230 0.01188 D76 -1.92529 -0.00129 0.00000 0.03330 0.03281 -1.89248 D77 2.33039 0.00009 0.00000 0.03766 0.03774 2.36813 D78 0.02178 -0.00002 0.00000 -0.01003 -0.01023 0.01155 D79 -0.43265 -0.00084 0.00000 -0.02240 -0.02240 -0.45505 D80 -2.30803 -0.00050 0.00000 -0.00347 -0.00344 -2.31146 D81 1.32359 0.00045 0.00000 0.01645 0.01655 1.34014 D82 0.50654 0.00076 0.00000 -0.01556 -0.01578 0.49076 D83 0.05211 -0.00006 0.00000 -0.02793 -0.02795 0.02415 D84 -1.82327 0.00027 0.00000 -0.00900 -0.00899 -1.83226 D85 1.80835 0.00123 0.00000 0.01092 0.01100 1.81934 D86 2.34923 0.00048 0.00000 -0.01227 -0.01252 2.33671 D87 1.89480 -0.00034 0.00000 -0.02464 -0.02469 1.87011 D88 0.01942 0.00000 0.00000 -0.00571 -0.00573 0.01369 D89 -2.63215 0.00095 0.00000 0.01421 0.01426 -2.61789 D90 -1.30048 -0.00001 0.00000 -0.00663 -0.00680 -1.30728 D91 -1.75491 -0.00083 0.00000 -0.01900 -0.01897 -1.77388 D92 2.65290 -0.00049 0.00000 -0.00007 -0.00001 2.65289 D93 0.00133 0.00047 0.00000 0.01985 0.01998 0.02131 D94 -1.82105 -0.00054 0.00000 -0.01325 -0.01319 -1.83425 D95 1.31984 -0.00033 0.00000 -0.01377 -0.01377 1.30607 D96 -1.96195 -0.00017 0.00000 0.00089 0.00095 -1.96100 D97 1.17894 0.00005 0.00000 0.00036 0.00038 1.17932 D98 -0.00051 0.00006 0.00000 -0.00457 -0.00460 -0.00512 D99 3.14038 0.00028 0.00000 -0.00509 -0.00518 3.13520 D100 2.67527 -0.00047 0.00000 -0.01286 -0.01273 2.66254 D101 -0.46702 -0.00025 0.00000 -0.01339 -0.01331 -0.48033 D102 -0.01981 -0.00010 0.00000 0.01368 0.01363 -0.00618 D103 3.12233 -0.00027 0.00000 0.01410 0.01410 3.13643 D104 0.09078 -0.00009 0.00000 -0.02982 -0.02979 0.06100 D105 -2.06334 -0.00016 0.00000 -0.03688 -0.03671 -2.10005 D106 2.19195 0.00024 0.00000 -0.03326 -0.03321 2.15874 D107 2.25771 -0.00019 0.00000 -0.02939 -0.02944 2.22827 D108 0.10358 -0.00026 0.00000 -0.03646 -0.03636 0.06722 D109 -1.92431 0.00014 0.00000 -0.03284 -0.03286 -1.95718 D110 -1.98733 -0.00062 0.00000 -0.03549 -0.03549 -2.02282 D111 2.14173 -0.00068 0.00000 -0.04255 -0.04242 2.09931 D112 0.11383 -0.00028 0.00000 -0.03893 -0.03892 0.07492 D113 -0.65927 -0.00056 0.00000 -0.03155 -0.03140 -0.69067 D114 1.52856 0.00013 0.00000 -0.02539 -0.02531 1.50324 D115 -2.69174 -0.00016 0.00000 -0.02934 -0.02916 -2.72090 Item Value Threshold Converged? Maximum Force 0.013112 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.074226 0.001800 NO RMS Displacement 0.017426 0.001200 NO Predicted change in Energy=-6.068898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208792 -0.823292 0.702349 2 6 0 -2.212483 -0.807773 -0.699512 3 6 0 -1.334035 0.059431 -1.348535 4 6 0 -1.340015 0.044011 1.364795 5 1 0 -2.756265 -1.602008 1.252164 6 1 0 -2.769353 -1.569555 -1.263736 7 1 0 -1.174613 -0.021515 -2.436498 8 1 0 -1.169441 -0.054884 2.449188 9 6 0 1.471442 -0.125346 -1.161879 10 6 0 0.407151 -1.058694 -0.708990 11 6 0 0.416880 -1.044125 0.700315 12 6 0 1.477588 -0.084240 1.114593 13 8 0 2.090583 0.455618 -0.034336 14 1 0 0.101344 -1.897585 -1.338622 15 1 0 0.138632 -1.873352 1.355262 16 8 0 1.900783 0.309971 2.189644 17 8 0 1.905512 0.224073 -2.247759 18 6 0 -1.056570 1.384103 0.778426 19 1 0 -0.096849 1.797635 1.191771 20 1 0 -1.876479 2.076169 1.120877 21 6 0 -1.007470 1.382739 -0.744927 22 1 0 0.004144 1.729946 -1.093185 23 1 0 -1.748459 2.131681 -1.141405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401951 0.000000 3 C 2.398025 1.394613 0.000000 4 C 1.394928 2.397520 2.713381 0.000000 5 H 1.099283 2.176132 3.398052 2.174358 0.000000 6 H 2.176379 1.099438 2.172768 3.399379 2.516144 7 H 3.400696 2.170829 1.102557 3.805454 4.313446 8 H 2.173050 3.401337 3.803007 1.102172 2.518823 9 C 4.184088 3.775023 2.817745 3.783788 5.087401 10 C 2.981685 2.631641 2.165860 2.927308 3.761452 11 C 2.634942 2.988131 2.912272 2.170772 3.268733 12 C 3.782267 4.175058 3.740704 2.831596 4.499785 13 O 4.545651 4.533762 3.689457 3.727732 5.420410 14 H 3.264413 2.636276 2.426999 3.627089 3.868523 15 H 2.653171 3.299287 3.635233 2.421315 2.909413 16 O 4.514968 5.149324 4.800576 3.354680 5.120803 17 O 5.169874 4.518811 3.366062 4.859671 6.108698 18 C 2.491184 2.885266 2.521053 1.489972 3.468466 19 H 3.401337 3.852403 3.317399 2.156523 4.316679 20 H 2.948299 3.426928 3.234111 2.115882 3.784210 21 C 2.899026 2.500492 1.490682 2.520655 3.994418 22 H 3.826232 3.392409 2.155586 3.269680 4.921631 23 H 3.513289 3.008484 2.123410 3.287283 4.548108 6 7 8 9 10 6 H 0.000000 7 H 2.512965 0.000000 8 H 4.317378 4.885803 0.000000 9 C 4.481123 2.938885 4.474264 0.000000 10 C 3.264797 2.561640 3.669791 1.486258 0.000000 11 C 3.779637 3.663083 2.559994 2.328954 1.409414 12 C 5.089118 4.432647 2.964586 2.276852 2.328273 13 O 5.406638 4.081611 4.129923 1.411456 2.362677 14 H 2.890349 2.520524 4.399766 2.247051 1.092562 15 H 3.925280 4.419429 2.492901 3.341842 2.235376 16 O 6.104803 5.564992 3.102702 3.406837 3.536419 17 O 5.102917 3.095658 5.620895 1.220510 2.501676 18 C 3.978460 3.510760 2.207911 3.526197 3.212809 19 H 4.950733 4.199431 2.482615 3.420097 3.467784 20 H 4.446898 4.189011 2.608774 4.611531 4.288443 21 C 3.476986 2.204831 3.506474 2.931412 2.821886 22 H 4.313709 2.502314 4.136585 2.366388 2.843684 23 H 3.841397 2.577367 4.243664 3.932220 3.874549 11 12 13 14 15 11 C 0.000000 12 C 1.489332 0.000000 13 O 2.364366 1.409698 0.000000 14 H 2.232761 3.346720 3.346012 0.000000 15 H 1.092700 2.247587 3.341436 2.694250 0.000000 16 O 2.500729 1.220750 2.236811 4.534307 2.927160 17 O 3.537724 3.403467 2.233183 2.929673 4.528003 18 C 2.841381 2.948050 3.380420 4.073344 3.517422 19 H 2.929342 2.454845 2.844153 4.482948 3.682163 20 H 3.895202 3.989633 4.438275 5.074607 4.440081 21 C 3.163410 3.432980 3.310955 3.513185 4.040602 22 H 3.329034 3.215058 2.664264 3.637124 4.358525 23 H 4.262203 4.517435 4.332786 4.437979 5.082789 16 17 18 19 20 16 O 0.000000 17 O 4.438237 0.000000 18 C 3.448367 4.390602 0.000000 19 H 2.683175 4.279709 1.123800 0.000000 20 H 4.304582 5.392719 1.126268 1.802690 0.000000 21 C 4.268544 3.476560 1.524144 2.179946 2.171922 22 H 4.048523 2.686241 2.178911 2.288189 2.925523 23 H 5.266069 4.267844 2.173324 2.878040 2.266581 21 22 23 21 C 0.000000 22 H 1.124811 0.000000 23 H 1.125689 1.798704 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 -2.325840 0.621652 0.684971 2 6 0 -2.284971 -0.778841 0.635817 3 6 0 -1.322319 -1.379234 -0.175216 4 6 0 -1.413368 1.331451 -0.095672 5 1 0 -2.948746 1.134817 1.431344 6 1 0 -2.881483 -1.378696 1.338035 7 1 0 -1.136085 -2.463867 -0.107989 8 1 0 -1.284582 2.417372 0.042072 9 6 0 1.453288 -1.116279 0.232885 10 6 0 0.306380 -0.718985 1.090628 11 6 0 0.273628 0.689909 1.110445 12 6 0 1.392210 1.159712 0.246633 13 8 0 2.080425 0.043540 -0.270829 14 1 0 -0.043897 -1.378942 1.887782 15 1 0 -0.088156 1.314603 1.930727 16 8 0 1.811235 2.256516 -0.087534 17 8 0 1.946495 -2.179615 -0.107273 18 6 0 -1.008939 0.788798 -1.423068 19 1 0 -0.033301 1.240450 -1.750280 20 1 0 -1.782952 1.125340 -2.168805 21 6 0 -0.913014 -0.732006 -1.454160 22 1 0 0.132746 -1.041610 -1.729355 23 1 0 -1.581127 -1.130056 -2.268013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198962 0.8826253 0.6763242 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 470.6473462255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006436 -0.000587 0.003366 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502436511177E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000309131 0.000818541 -0.005307284 2 6 0.000587913 0.000605225 0.005530314 3 6 -0.000650617 0.000543062 0.000350137 4 6 -0.000568340 -0.000666700 -0.001235553 5 1 0.000108328 0.000007372 -0.000258257 6 1 0.000070981 0.000036491 0.000331089 7 1 0.000178357 -0.000096962 0.000070397 8 1 0.000000408 0.000102735 -0.000070824 9 6 0.002213324 0.000982777 -0.000564092 10 6 -0.000681635 -0.001056315 -0.000137492 11 6 0.000915638 0.000911702 0.000857622 12 6 -0.000179323 0.000110952 0.001173040 13 8 -0.001963573 -0.001524211 0.000347080 14 1 0.000091658 -0.000058250 -0.000195068 15 1 -0.000258759 0.000097978 -0.000165900 16 8 0.000558178 0.000186201 -0.000517211 17 8 -0.000071366 -0.000004100 -0.000333751 18 6 0.000075635 -0.000264717 -0.001369581 19 1 0.000047157 -0.000375855 0.000074563 20 1 0.000231789 0.000122411 0.000010675 21 6 -0.000002035 -0.000446354 0.001433160 22 1 -0.000675959 0.000320301 -0.000231592 23 1 -0.000336891 -0.000352285 0.000208528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530314 RMS 0.001127575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005071413 RMS 0.000480952 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 18 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05052 -0.00590 0.00298 0.00539 0.00829 Eigenvalues --- 0.00908 0.01110 0.01432 0.01519 0.01783 Eigenvalues --- 0.01847 0.02162 0.02200 0.02504 0.02523 Eigenvalues --- 0.02687 0.02944 0.03162 0.03280 0.03477 Eigenvalues --- 0.03668 0.03908 0.04087 0.04169 0.04219 Eigenvalues --- 0.04502 0.05217 0.05490 0.05664 0.06485 Eigenvalues --- 0.06891 0.07380 0.07821 0.09201 0.09360 Eigenvalues --- 0.10080 0.11593 0.12678 0.13051 0.18366 Eigenvalues --- 0.23181 0.29685 0.31859 0.35006 0.37771 Eigenvalues --- 0.38381 0.39578 0.39866 0.40237 0.40382 Eigenvalues --- 0.40754 0.41519 0.41739 0.41894 0.43195 Eigenvalues --- 0.50275 0.54972 0.64107 0.65047 0.70676 Eigenvalues --- 0.79807 1.61291 1.62541 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D11 D36 1 -0.45117 -0.41322 -0.17175 0.16509 0.16179 D21 D38 D37 D7 D52 1 -0.15888 0.15888 0.15838 0.15769 -0.15552 RFO step: Lambda0=6.348033610D-06 Lambda=-6.05007693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05672731 RMS(Int)= 0.00227047 Iteration 2 RMS(Cart)= 0.00249827 RMS(Int)= 0.00108684 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00108683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64930 -0.00507 0.00000 -0.05105 -0.04997 2.59934 R2 2.63603 -0.00067 0.00000 -0.00697 -0.00598 2.63005 R3 2.07734 -0.00019 0.00000 0.00157 0.00157 2.07891 R4 4.97932 -0.00002 0.00000 -0.05081 -0.05056 4.92876 R5 2.63544 -0.00035 0.00000 -0.00792 -0.00710 2.62833 R6 2.07764 -0.00023 0.00000 0.00066 0.00066 2.07829 R7 4.97308 -0.00007 0.00000 0.03564 0.03529 5.00837 R8 2.08353 -0.00004 0.00000 -0.00161 -0.00161 2.08191 R9 4.09288 0.00009 0.00000 0.03434 0.03237 4.12526 R10 2.81698 -0.00089 0.00000 -0.00463 -0.00496 2.81202 R11 2.08280 -0.00008 0.00000 -0.00035 -0.00035 2.08245 R12 4.10216 -0.00043 0.00000 0.00918 0.00846 4.11063 R13 2.81564 -0.00070 0.00000 -0.00161 -0.00101 2.81463 R14 2.80862 0.00052 0.00000 0.01812 0.01714 2.82576 R15 2.66727 -0.00059 0.00000 -0.02128 -0.02091 2.64636 R16 2.30643 0.00027 0.00000 0.00070 0.00070 2.30713 R17 4.47183 0.00054 0.00000 0.05317 0.05447 4.52629 R18 2.66341 -0.00005 0.00000 0.00940 0.00749 2.67090 R19 2.06464 0.00013 0.00000 -0.00115 -0.00115 2.06350 R20 2.81443 -0.00021 0.00000 -0.00136 -0.00175 2.81268 R21 2.06490 -0.00011 0.00000 -0.00097 -0.00097 2.06393 R22 2.66394 -0.00037 0.00000 -0.01468 -0.01469 2.64925 R23 2.30688 -0.00020 0.00000 -0.00153 -0.00153 2.30535 R24 2.12367 -0.00007 0.00000 0.00112 0.00112 2.12480 R25 2.12834 -0.00009 0.00000 0.00026 0.00026 2.12860 R26 2.88022 -0.00183 0.00000 -0.03265 -0.03204 2.84818 R27 2.12559 -0.00006 0.00000 -0.00462 -0.00294 2.12265 R28 2.12724 -0.00009 0.00000 0.00166 0.00166 2.12891 A1 2.05966 0.00042 0.00000 0.00826 0.00749 2.06715 A2 2.10210 -0.00027 0.00000 -0.00444 -0.00464 2.09746 A3 1.57358 0.00056 0.00000 0.00999 0.00903 1.58261 A4 2.10958 -0.00014 0.00000 -0.00668 -0.00592 2.10367 A5 2.02338 -0.00020 0.00000 -0.04348 -0.04267 1.98071 A6 2.06074 0.00055 0.00000 0.00658 0.00626 2.06699 A7 2.10229 -0.00032 0.00000 -0.00761 -0.00734 2.09495 A8 1.57072 0.00045 0.00000 0.00301 0.00193 1.57265 A9 2.10722 -0.00021 0.00000 0.00124 0.00122 2.10844 A10 2.02226 -0.00018 0.00000 0.00106 0.00233 2.02459 A11 2.09977 0.00031 0.00000 0.00396 0.00410 2.10387 A12 2.09619 -0.00035 0.00000 -0.00705 -0.00650 2.08969 A13 1.70846 -0.00021 0.00000 -0.00369 -0.00258 1.70588 A14 2.01868 0.00005 0.00000 0.00519 0.00488 2.02356 A15 1.73412 0.00018 0.00000 -0.00712 -0.00965 1.72448 A16 2.10347 0.00027 0.00000 -0.00102 -0.00126 2.10220 A17 2.08380 -0.00027 0.00000 0.01123 0.01132 2.09512 A18 1.70211 -0.00037 0.00000 0.00593 0.00662 1.70872 A19 2.02468 -0.00006 0.00000 -0.00329 -0.00298 2.02170 A20 1.74814 0.00018 0.00000 0.00257 0.00082 1.74895 A21 1.90622 -0.00108 0.00000 -0.01810 -0.01877 1.88746 A22 2.35402 0.00026 0.00000 0.00035 -0.00049 2.35353 A23 1.61030 -0.00037 0.00000 -0.00117 -0.00498 1.60532 A24 2.02293 0.00082 0.00000 0.01772 0.01921 2.04215 A25 1.49682 0.00007 0.00000 0.12865 0.12968 1.62651 A26 1.59269 0.00019 0.00000 -0.08986 -0.08742 1.50527 A27 2.28371 0.00000 0.00000 0.01517 0.01269 2.29640 A28 1.57308 -0.00043 0.00000 -0.03474 -0.03464 1.53844 A29 1.36603 0.00028 0.00000 0.01739 0.01843 1.38446 A30 1.73301 0.00010 0.00000 0.02939 0.02879 1.76180 A31 1.87075 -0.00032 0.00000 -0.00028 -0.00127 1.86948 A32 1.57200 0.00008 0.00000 -0.03319 -0.03262 1.53938 A33 1.86843 0.00017 0.00000 -0.00271 -0.00244 1.86599 A34 2.10250 -0.00011 0.00000 -0.00673 -0.00640 2.09611 A35 2.19705 0.00000 0.00000 0.01377 0.01366 2.21071 A36 1.56556 -0.00058 0.00000 0.02331 0.02280 1.58835 A37 2.28560 0.00007 0.00000 -0.02016 -0.02108 2.26451 A38 1.37902 0.00022 0.00000 0.00878 0.00948 1.38849 A39 1.88144 -0.00048 0.00000 -0.00973 -0.01176 1.86968 A40 1.73980 0.00026 0.00000 -0.03461 -0.03387 1.70593 A41 1.56163 0.00008 0.00000 0.04839 0.04895 1.61058 A42 1.86473 0.00039 0.00000 0.00577 0.00601 1.87074 A43 2.20153 -0.00026 0.00000 0.00282 0.00285 2.20437 A44 2.09871 -0.00006 0.00000 -0.01510 -0.01520 2.08351 A45 1.90690 -0.00095 0.00000 -0.01672 -0.01731 1.88958 A46 2.34618 0.00131 0.00000 0.04077 0.04106 2.38724 A47 2.03011 -0.00036 0.00000 -0.02406 -0.02378 2.00633 A48 1.87833 0.00147 0.00000 0.03240 0.03253 1.91085 A49 1.92695 -0.00011 0.00000 -0.00948 -0.00962 1.91733 A50 1.86975 0.00008 0.00000 -0.00164 -0.00051 1.86923 A51 1.98085 -0.00015 0.00000 0.00411 0.00244 1.98329 A52 1.85850 -0.00001 0.00000 -0.00547 -0.00577 1.85273 A53 1.91818 0.00035 0.00000 0.01053 0.01121 1.92939 A54 1.90488 -0.00016 0.00000 0.00108 0.00141 1.90629 A55 1.98062 -0.00016 0.00000 0.00282 0.00228 1.98290 A56 1.92376 0.00010 0.00000 -0.01471 -0.01656 1.90719 A57 1.87947 0.00001 0.00000 -0.00984 -0.00946 1.87001 A58 1.91575 0.00012 0.00000 0.02370 0.02494 1.94069 A59 1.90734 -0.00015 0.00000 -0.00313 -0.00308 1.90426 A60 1.85208 0.00009 0.00000 0.00035 0.00085 1.85293 A61 1.90142 0.00014 0.00000 -0.02052 -0.02642 1.87500 D1 0.01594 -0.00008 0.00000 -0.00969 -0.00941 0.00653 D2 2.98665 0.00003 0.00000 -0.00813 -0.00835 2.97830 D3 0.88525 0.00005 0.00000 -0.00883 -0.00995 0.87530 D4 -2.96234 -0.00011 0.00000 0.01046 0.01097 -2.95136 D5 0.00837 0.00000 0.00000 0.01202 0.01203 0.02040 D6 -2.09303 0.00002 0.00000 0.01132 0.01043 -2.08259 D7 -0.85769 -0.00008 0.00000 -0.03695 -0.03596 -0.89365 D8 2.11301 0.00004 0.00000 -0.03539 -0.03490 2.07812 D9 0.01162 0.00005 0.00000 -0.03609 -0.03650 -0.02488 D10 -2.95056 -0.00009 0.00000 -0.01499 -0.01488 -2.96545 D11 0.60321 0.00008 0.00000 -0.03336 -0.03436 0.56886 D12 0.02698 -0.00007 0.00000 -0.03500 -0.03521 -0.00823 D13 -2.70243 0.00009 0.00000 -0.05337 -0.05468 -2.75711 D14 -0.02169 -0.00010 0.00000 0.06732 0.06837 0.04668 D15 1.93791 -0.00009 0.00000 0.08999 0.08993 2.02784 D16 -2.23821 0.00006 0.00000 0.07152 0.07201 -2.16620 D17 2.14921 -0.00016 0.00000 0.05346 0.05449 2.20371 D18 -2.17437 -0.00014 0.00000 0.07613 0.07605 -2.09832 D19 -0.06730 0.00000 0.00000 0.05766 0.05813 -0.00917 D20 2.95143 0.00000 0.00000 -0.00125 -0.00151 2.94992 D21 -0.59618 0.00002 0.00000 0.00587 0.00665 -0.58953 D22 -0.01877 -0.00010 0.00000 -0.00191 -0.00171 -0.02049 D23 2.71680 -0.00008 0.00000 0.00521 0.00645 2.72325 D24 -1.99276 0.00007 0.00000 0.09856 0.09924 -1.89352 D25 -0.02172 -0.00010 0.00000 0.06778 0.06767 0.04595 D26 2.19027 -0.00003 0.00000 0.08830 0.08769 2.27795 D27 2.12135 0.00024 0.00000 0.10527 0.10585 2.22720 D28 -2.19079 0.00007 0.00000 0.07449 0.07427 -2.11651 D29 0.02119 0.00014 0.00000 0.09501 0.09429 0.11549 D30 1.17122 0.00000 0.00000 0.07341 0.07361 1.24483 D31 3.11207 0.00014 0.00000 0.08199 0.08211 -3.08900 D32 -0.93935 0.00009 0.00000 0.08369 0.08407 -0.85528 D33 -0.88425 -0.00003 0.00000 0.07069 0.07149 -0.81276 D34 1.05660 0.00010 0.00000 0.07927 0.08000 1.13660 D35 -2.99483 0.00005 0.00000 0.08097 0.08196 -2.91287 D36 0.52978 -0.00019 0.00000 0.04160 0.04094 0.57071 D37 2.68646 -0.00007 0.00000 0.06349 0.06258 2.74903 D38 -1.58369 0.00009 0.00000 0.05065 0.04996 -1.53373 D39 -2.99977 -0.00011 0.00000 0.04830 0.04872 -2.95104 D40 -0.84308 0.00001 0.00000 0.07019 0.07036 -0.77272 D41 1.16995 0.00017 0.00000 0.05734 0.05774 1.22770 D42 -1.19332 -0.00024 0.00000 0.04175 0.04197 -1.15135 D43 0.96337 -0.00012 0.00000 0.06364 0.06361 1.02698 D44 2.97640 0.00004 0.00000 0.05079 0.05099 3.02739 D45 3.13380 -0.00028 0.00000 0.07733 0.07725 -3.07214 D46 -1.20661 0.00010 0.00000 0.06641 0.06701 -1.13960 D47 0.89876 0.00008 0.00000 0.05724 0.05704 0.95579 D48 -1.08592 -0.00039 0.00000 0.07615 0.07617 -1.00976 D49 0.85686 -0.00001 0.00000 0.06524 0.06593 0.92279 D50 2.96222 -0.00003 0.00000 0.05606 0.05596 3.01818 D51 -2.78147 -0.00009 0.00000 0.07334 0.07428 -2.70718 D52 1.48482 -0.00006 0.00000 0.08567 0.08632 1.57114 D53 -0.61896 0.00018 0.00000 0.08293 0.08340 -0.53556 D54 0.75424 -0.00001 0.00000 0.05546 0.05548 0.80971 D55 -1.26266 0.00002 0.00000 0.06779 0.06751 -1.19515 D56 2.91674 0.00026 0.00000 0.06504 0.06460 2.98134 D57 -1.05423 0.00034 0.00000 0.04821 0.04831 -1.00592 D58 -3.07113 0.00036 0.00000 0.06054 0.06034 -3.01078 D59 1.10828 0.00061 0.00000 0.05780 0.05743 1.16571 D60 1.82443 -0.00037 0.00000 -0.00923 -0.01042 1.81401 D61 1.92462 -0.00017 0.00000 0.04526 0.04417 1.96879 D62 -0.01807 0.00008 0.00000 0.03482 0.03483 0.01676 D63 -2.68994 -0.00004 0.00000 0.02241 0.02151 -2.66844 D64 -1.32289 -0.00022 0.00000 -0.01646 -0.01659 -1.33948 D65 -1.22270 -0.00003 0.00000 0.03803 0.03800 -1.18471 D66 3.11780 0.00023 0.00000 0.02758 0.02865 -3.13673 D67 0.44592 0.00010 0.00000 0.01518 0.01533 0.46125 D68 0.31823 -0.00029 0.00000 -0.14477 -0.14502 0.17322 D69 0.41842 -0.00010 0.00000 -0.09028 -0.09042 0.32799 D70 -1.52427 0.00016 0.00000 -0.10073 -0.09977 -1.62404 D71 2.08704 0.00003 0.00000 -0.11314 -0.11309 1.97395 D72 0.01476 -0.00007 0.00000 -0.03002 -0.03005 -0.01529 D73 -3.12232 -0.00018 0.00000 -0.02429 -0.02509 3.13578 D74 1.60166 -0.00036 0.00000 0.01468 0.00852 1.61018 D75 0.01188 -0.00014 0.00000 0.16443 0.16316 0.17504 D76 -1.89248 0.00092 0.00000 0.18043 0.17732 -1.71515 D77 2.36813 0.00011 0.00000 0.15771 0.15997 2.52810 D78 0.01155 0.00003 0.00000 -0.03617 -0.03579 -0.02423 D79 -0.45505 0.00034 0.00000 -0.06609 -0.06459 -0.51964 D80 -2.31146 0.00008 0.00000 -0.02552 -0.02428 -2.33574 D81 1.34014 -0.00008 0.00000 -0.00814 -0.00729 1.33285 D82 0.49076 -0.00016 0.00000 -0.06696 -0.06761 0.42315 D83 0.02415 0.00015 0.00000 -0.09688 -0.09641 -0.07226 D84 -1.83226 -0.00010 0.00000 -0.05632 -0.05610 -1.88836 D85 1.81934 -0.00027 0.00000 -0.03893 -0.03912 1.78023 D86 2.33671 -0.00010 0.00000 -0.03518 -0.03677 2.29994 D87 1.87011 0.00021 0.00000 -0.06510 -0.06557 1.80453 D88 0.01369 -0.00005 0.00000 -0.02454 -0.02526 -0.01157 D89 -2.61789 -0.00021 0.00000 -0.00715 -0.00828 -2.62616 D90 -1.30728 0.00000 0.00000 -0.02940 -0.02973 -1.33700 D91 -1.77388 0.00031 0.00000 -0.05932 -0.05853 -1.83241 D92 2.65289 0.00005 0.00000 -0.01876 -0.01822 2.63467 D93 0.02131 -0.00011 0.00000 -0.00137 -0.00123 0.02008 D94 -1.83425 0.00042 0.00000 -0.02115 -0.01881 -1.85306 D95 1.30607 0.00033 0.00000 -0.02806 -0.02738 1.27869 D96 -1.96100 0.00032 0.00000 0.02943 0.03199 -1.92901 D97 1.17932 0.00022 0.00000 0.02252 0.02342 1.20274 D98 -0.00512 0.00001 0.00000 0.00691 0.00778 0.00267 D99 3.13520 -0.00008 0.00000 0.00000 -0.00078 3.13442 D100 2.66254 0.00008 0.00000 -0.00346 -0.00207 2.66047 D101 -0.48033 -0.00001 0.00000 -0.01037 -0.01063 -0.49096 D102 -0.00618 0.00003 0.00000 0.01455 0.01429 0.00812 D103 3.13643 0.00010 0.00000 0.02000 0.02071 -3.12604 D104 0.06100 -0.00009 0.00000 -0.08139 -0.08102 -0.02002 D105 -2.10005 -0.00020 0.00000 -0.08227 -0.08018 -2.18024 D106 2.15874 -0.00029 0.00000 -0.09427 -0.09371 2.06502 D107 2.22827 -0.00007 0.00000 -0.08271 -0.08319 2.14509 D108 0.06722 -0.00018 0.00000 -0.08359 -0.08235 -0.01513 D109 -1.95718 -0.00027 0.00000 -0.09559 -0.09588 -2.05306 D110 -2.02282 0.00002 0.00000 -0.08270 -0.08293 -2.10575 D111 2.09931 -0.00009 0.00000 -0.08358 -0.08209 2.01722 D112 0.07492 -0.00018 0.00000 -0.09559 -0.09562 -0.02071 D113 -0.69067 0.00013 0.00000 -0.12704 -0.12668 -0.81735 D114 1.50324 0.00008 0.00000 -0.11697 -0.11788 1.38536 D115 -2.72090 0.00002 0.00000 -0.10821 -0.10785 -2.82876 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.257057 0.001800 NO RMS Displacement 0.056926 0.001200 NO Predicted change in Energy=-2.391069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195330 -0.803525 0.706439 2 6 0 -2.219789 -0.818364 -0.668772 3 6 0 -1.368636 0.040956 -1.355489 4 6 0 -1.325803 0.076203 1.344412 5 1 0 -2.716963 -1.586034 1.277250 6 1 0 -2.777652 -1.602662 -1.200933 7 1 0 -1.225385 -0.063685 -2.442815 8 1 0 -1.155766 0.003759 2.430787 9 6 0 1.489235 -0.061309 -1.104522 10 6 0 0.421267 -1.034093 -0.718332 11 6 0 0.398130 -1.080031 0.694111 12 6 0 1.456296 -0.153767 1.181632 13 8 0 2.081846 0.423850 0.067883 14 1 0 0.139775 -1.838038 -1.401560 15 1 0 0.110661 -1.935971 1.308599 16 8 0 1.886342 0.214747 2.262147 17 8 0 1.928162 0.360101 -2.162966 18 6 0 -1.009595 1.392994 0.724338 19 1 0 -0.010259 1.756845 1.089310 20 1 0 -1.770357 2.130395 1.106796 21 6 0 -1.048453 1.376325 -0.782259 22 1 0 -0.080534 1.744262 -1.217530 23 1 0 -1.843959 2.090048 -1.138526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375509 0.000000 3 C 2.376578 1.390853 0.000000 4 C 1.391764 2.377472 2.700471 0.000000 5 H 1.100112 2.150233 3.375855 2.168609 0.000000 6 H 2.148438 1.099786 2.170414 3.377164 2.478982 7 H 3.377271 2.169241 1.101702 3.791140 4.287334 8 H 2.169280 3.378653 3.792438 1.101985 2.509068 9 C 4.172108 3.810495 2.870692 3.733715 5.068503 10 C 2.988262 2.650315 2.182992 2.922315 3.759717 11 C 2.608188 2.963009 2.928982 2.175250 3.209345 12 C 3.739301 4.168847 3.801992 2.796330 4.413233 13 O 4.495380 4.537601 3.752122 3.655470 5.341420 14 H 3.311585 2.672874 2.409988 3.654121 3.924345 15 H 2.638678 3.254234 3.632344 2.472560 2.849367 16 O 4.485215 5.149555 4.869536 3.343547 5.040164 17 O 5.156617 4.563649 3.409215 4.792764 6.099157 18 C 2.496195 2.880180 2.506512 1.489436 3.477848 19 H 3.387716 3.821594 3.281235 2.149486 4.305392 20 H 2.991450 3.471284 3.254225 2.115134 3.838874 21 C 2.878071 2.490294 1.488059 2.507981 3.975056 22 H 3.829522 3.382986 2.139974 3.301009 4.926008 23 H 3.449655 2.969979 2.114658 3.238678 4.484605 6 7 8 9 10 6 H 0.000000 7 H 2.514011 0.000000 8 H 4.289579 4.874565 0.000000 9 C 4.537773 3.026582 4.415730 0.000000 10 C 3.284700 2.574295 3.671664 1.495329 0.000000 11 C 3.734960 3.675468 2.570066 2.337389 1.413379 12 C 5.069737 4.509562 2.899668 2.288260 2.335835 13 O 5.415844 4.180798 4.030127 1.400393 2.345476 14 H 2.933774 2.469048 4.444944 2.250787 1.091955 15 H 3.840728 4.400407 2.574042 3.352309 2.240158 16 O 6.086768 5.647746 3.054076 3.401229 3.548140 17 O 5.188702 3.194177 5.544381 1.220880 2.510275 18 C 3.975759 3.492755 2.205291 3.421093 3.165346 19 H 4.918329 4.155330 2.486977 3.219793 3.353076 20 H 4.502885 4.208410 2.579390 4.507597 4.260081 21 C 3.469839 2.205080 3.495585 2.934366 2.823876 22 H 4.298444 2.465903 4.182784 2.395210 2.867099 23 H 3.809433 2.592753 4.191205 3.967326 3.881761 11 12 13 14 15 11 C 0.000000 12 C 1.488408 0.000000 13 O 2.342802 1.401924 0.000000 14 H 2.243471 3.353041 3.323709 0.000000 15 H 1.092184 2.236763 3.315675 2.712085 0.000000 16 O 2.519913 1.219940 2.212858 4.548315 2.947522 17 O 3.546529 3.416585 2.237045 2.934260 4.541698 18 C 2.845779 2.946558 3.305629 4.034856 3.560666 19 H 2.893239 2.410341 2.682741 4.376086 3.701297 20 H 3.896085 3.954021 4.339482 5.068423 4.484894 21 C 3.210289 3.531546 3.380639 3.482463 4.084915 22 H 3.443853 3.423498 2.841067 3.593783 4.467885 23 H 4.293591 4.616224 4.432108 4.408429 5.100763 16 17 18 19 20 16 O 0.000000 17 O 4.427697 0.000000 18 C 3.484189 4.246623 0.000000 19 H 2.711219 4.035551 1.124394 0.000000 20 H 4.286722 5.244457 1.126407 1.799385 0.000000 21 C 4.385281 3.435011 1.507190 2.173801 2.158308 22 H 4.279739 2.616221 2.181145 2.307945 2.899498 23 H 5.384837 4.274469 2.156922 2.904605 2.246890 21 22 23 21 C 0.000000 22 H 1.123256 0.000000 23 H 1.126569 1.798743 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 -2.264111 0.794602 0.623529 2 6 0 -2.335305 -0.577331 0.692497 3 6 0 -1.444431 -1.325758 -0.069522 4 6 0 -1.309360 1.367598 -0.211418 5 1 0 -2.824603 1.414082 1.339307 6 1 0 -2.968683 -1.058131 1.452229 7 1 0 -1.345775 -2.411352 0.090166 8 1 0 -1.109339 2.450500 -0.170373 9 6 0 1.404093 -1.156421 0.243695 10 6 0 0.278523 -0.696700 1.114187 11 6 0 0.298892 0.716467 1.100553 12 6 0 1.440177 1.131551 0.240010 13 8 0 2.070575 -0.024378 -0.241465 14 1 0 -0.085956 -1.335797 1.921078 15 1 0 -0.032391 1.375716 1.905854 16 8 0 1.932715 2.181748 -0.137809 17 8 0 1.838448 -2.244775 -0.098900 18 6 0 -0.914504 0.681993 -1.473343 19 1 0 0.121224 1.000767 -1.773197 20 1 0 -1.603735 1.054868 -2.282489 21 6 0 -1.004553 -0.820632 -1.398309 22 1 0 -0.026408 -1.300228 -1.672035 23 1 0 -1.754755 -1.183395 -2.156437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238567 0.8825594 0.6778730 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 471.0736967533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.024813 -0.000105 0.025627 Ang= 4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487923539115E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 -0.002007558 -0.002300035 0.023954907 2 6 -0.003253713 -0.003957150 -0.023580330 3 6 0.002280405 0.001087741 -0.004092093 4 6 0.002836301 -0.000106784 0.004036065 5 1 -0.001033321 0.000365544 0.001278769 6 1 -0.000220731 -0.000292542 -0.001554846 7 1 0.000119780 -0.000014471 -0.000295804 8 1 0.000472002 -0.000117114 0.000230788 9 6 -0.007008260 -0.008244791 -0.000287429 10 6 0.000508401 0.001998187 0.001872611 11 6 0.002248433 -0.000329382 -0.001347636 12 6 -0.002891144 -0.001884907 -0.001662969 13 8 0.011800501 0.011825588 -0.004393248 14 1 0.000025572 -0.000594580 0.000875485 15 1 -0.002494921 0.000187979 -0.000596515 16 8 -0.001730359 -0.002318324 0.003536879 17 8 -0.000025463 -0.000061593 0.001849237 18 6 0.000309298 0.000707912 0.009969978 19 1 0.000319482 0.000495406 -0.000234636 20 1 -0.000141697 0.000494227 0.000464018 21 6 -0.000880499 0.000770871 -0.010488559 22 1 0.000957312 0.001734862 0.001047470 23 1 -0.000189824 0.000553357 -0.000582142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023954907 RMS 0.005266354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022582377 RMS 0.002316894 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05585 -0.01496 0.00117 0.00358 0.00737 Eigenvalues --- 0.00855 0.01131 0.01400 0.01532 0.01783 Eigenvalues --- 0.01908 0.02194 0.02216 0.02506 0.02523 Eigenvalues --- 0.02699 0.02939 0.03165 0.03283 0.03465 Eigenvalues --- 0.03671 0.03907 0.04099 0.04171 0.04224 Eigenvalues --- 0.04502 0.05217 0.05496 0.05666 0.06508 Eigenvalues --- 0.06919 0.07383 0.07824 0.09225 0.09405 Eigenvalues --- 0.10087 0.11600 0.13053 0.13456 0.18417 Eigenvalues --- 0.25608 0.30048 0.32020 0.35455 0.37927 Eigenvalues --- 0.38458 0.39580 0.39866 0.40256 0.40411 Eigenvalues --- 0.40797 0.41543 0.41796 0.41931 0.43244 Eigenvalues --- 0.50348 0.55005 0.64153 0.65098 0.70772 Eigenvalues --- 0.80134 1.61295 1.62567 Eigenvectors required to have negative eigenvalues: R9 R12 D36 D38 D3 1 0.44887 0.39425 -0.17560 -0.17535 0.17242 D11 D37 D21 D7 D92 1 -0.17180 -0.16874 0.15763 -0.14987 0.14963 RFO step: Lambda0=2.393751513D-04 Lambda=-1.52612364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.03470161 RMS(Int)= 0.00139418 Iteration 2 RMS(Cart)= 0.00120686 RMS(Int)= 0.00047366 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00047365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59934 0.02258 0.00000 0.06204 0.06239 2.66172 R2 2.63005 0.00238 0.00000 0.01525 0.01519 2.64524 R3 2.07891 0.00089 0.00000 -0.00051 -0.00051 2.07840 R4 4.92876 0.00043 0.00000 -0.07412 -0.07414 4.85463 R5 2.62833 0.00247 0.00000 0.00537 0.00544 2.63377 R6 2.07829 0.00107 0.00000 0.00041 0.00041 2.07870 R7 5.00837 0.00100 0.00000 0.05811 0.05831 5.06668 R8 2.08191 0.00031 0.00000 0.00032 0.00032 2.08223 R9 4.12526 0.00119 0.00000 0.02711 0.02691 4.15216 R10 2.81202 0.00268 0.00000 -0.00058 -0.00098 2.81104 R11 2.08245 0.00031 0.00000 0.00280 0.00280 2.08525 R12 4.11063 0.00047 0.00000 -0.17350 -0.17372 3.93690 R13 2.81463 0.00267 0.00000 0.00502 0.00492 2.81955 R14 2.82576 -0.00050 0.00000 -0.02272 -0.02300 2.80276 R15 2.64636 0.00450 0.00000 0.04358 0.04350 2.68985 R16 2.30713 -0.00163 0.00000 -0.00137 -0.00137 2.30576 R17 4.52629 0.00010 0.00000 -0.01989 -0.01944 4.50685 R18 2.67090 0.00139 0.00000 0.00320 0.00309 2.67399 R19 2.06350 -0.00012 0.00000 -0.00027 -0.00027 2.06323 R20 2.81268 0.00032 0.00000 0.00969 0.01002 2.82271 R21 2.06393 0.00017 0.00000 0.00575 0.00575 2.06968 R22 2.64925 0.00722 0.00000 0.02567 0.02603 2.67529 R23 2.30535 0.00182 0.00000 0.00120 0.00120 2.30655 R24 2.12480 0.00037 0.00000 -0.00086 -0.00086 2.12394 R25 2.12860 0.00058 0.00000 0.00018 0.00018 2.12878 R26 2.84818 0.01207 0.00000 0.03314 0.03268 2.88086 R27 2.12265 0.00010 0.00000 0.00224 0.00217 2.12481 R28 2.12891 0.00067 0.00000 -0.00026 -0.00026 2.12865 A1 2.06715 -0.00158 0.00000 -0.01476 -0.01472 2.05243 A2 2.09746 0.00092 0.00000 0.00205 0.00221 2.09967 A3 1.58261 -0.00227 0.00000 0.01990 0.01924 1.60185 A4 2.10367 0.00056 0.00000 0.00447 0.00309 2.10675 A5 1.98071 0.00119 0.00000 -0.02708 -0.02638 1.95433 A6 2.06699 -0.00183 0.00000 -0.00261 -0.00288 2.06412 A7 2.09495 0.00107 0.00000 -0.00434 -0.00399 2.09096 A8 1.57265 -0.00200 0.00000 -0.03198 -0.03141 1.54124 A9 2.10844 0.00070 0.00000 0.00527 0.00513 2.11357 A10 2.02459 0.00079 0.00000 0.03669 0.03645 2.06104 A11 2.10387 -0.00114 0.00000 -0.00730 -0.00745 2.09642 A12 2.08969 0.00102 0.00000 0.00450 0.00442 2.09411 A13 1.70588 0.00114 0.00000 0.01597 0.01586 1.72175 A14 2.02356 0.00021 0.00000 0.00588 0.00611 2.02967 A15 1.72448 -0.00073 0.00000 -0.03978 -0.03977 1.68471 A16 2.10220 -0.00087 0.00000 -0.00710 -0.00754 2.09466 A17 2.09512 0.00088 0.00000 -0.01092 -0.01158 2.08354 A18 1.70872 0.00123 0.00000 0.00674 0.00716 1.71588 A19 2.02170 0.00010 0.00000 -0.00389 -0.00465 2.01704 A20 1.74895 -0.00097 0.00000 0.02120 0.02094 1.76990 A21 1.88746 0.00522 0.00000 0.02887 0.02869 1.91615 A22 2.35353 -0.00118 0.00000 0.00233 0.00218 2.35571 A23 1.60532 0.00091 0.00000 -0.03473 -0.03540 1.56992 A24 2.04215 -0.00404 0.00000 -0.03123 -0.03090 2.01124 A25 1.62651 -0.00039 0.00000 0.06112 0.06184 1.68835 A26 1.50527 -0.00061 0.00000 -0.01228 -0.01163 1.49364 A27 2.29640 0.00009 0.00000 0.04001 0.03984 2.33623 A28 1.53844 0.00185 0.00000 -0.01809 -0.01811 1.52033 A29 1.38446 -0.00113 0.00000 -0.02866 -0.02846 1.35600 A30 1.76180 -0.00057 0.00000 0.04976 0.04974 1.81154 A31 1.86948 0.00156 0.00000 -0.00814 -0.00846 1.86102 A32 1.53938 -0.00028 0.00000 -0.04884 -0.04888 1.49050 A33 1.86599 -0.00071 0.00000 -0.00218 -0.00195 1.86404 A34 2.09611 0.00032 0.00000 0.00309 0.00354 2.09965 A35 2.21071 0.00006 0.00000 0.00690 0.00616 2.21688 A36 1.58835 0.00242 0.00000 0.03015 0.03027 1.61863 A37 2.26451 -0.00056 0.00000 0.01693 0.01651 2.28102 A38 1.38849 -0.00174 0.00000 0.04208 0.04325 1.43174 A39 1.86968 0.00229 0.00000 0.02423 0.02389 1.89357 A40 1.70593 -0.00115 0.00000 0.00139 0.00148 1.70741 A41 1.61058 -0.00103 0.00000 0.06819 0.06944 1.68001 A42 1.87074 -0.00071 0.00000 -0.00179 -0.00267 1.86807 A43 2.20437 -0.00007 0.00000 -0.02531 -0.02839 2.17599 A44 2.08351 0.00074 0.00000 -0.02605 -0.02784 2.05567 A45 1.88958 0.00412 0.00000 0.01919 0.01937 1.90895 A46 2.38724 -0.00685 0.00000 -0.05712 -0.05743 2.32981 A47 2.00633 0.00273 0.00000 0.03767 0.03729 2.04362 A48 1.91085 -0.00790 0.00000 -0.04448 -0.04446 1.86639 A49 1.91733 0.00027 0.00000 0.01062 0.01059 1.92793 A50 1.86923 -0.00032 0.00000 -0.00090 -0.00068 1.86856 A51 1.98329 0.00058 0.00000 0.00483 0.00458 1.98787 A52 1.85273 -0.00005 0.00000 0.00122 0.00112 1.85385 A53 1.92939 -0.00125 0.00000 -0.01216 -0.01223 1.91716 A54 1.90629 0.00077 0.00000 -0.00358 -0.00339 1.90290 A55 1.98290 0.00050 0.00000 -0.00565 -0.00579 1.97712 A56 1.90719 -0.00030 0.00000 -0.01284 -0.01260 1.89459 A57 1.87001 -0.00029 0.00000 0.01518 0.01511 1.88512 A58 1.94069 -0.00070 0.00000 0.01284 0.01238 1.95307 A59 1.90426 0.00096 0.00000 -0.00140 -0.00119 1.90307 A60 1.85293 -0.00018 0.00000 -0.00818 -0.00786 1.84507 A61 1.87500 -0.00068 0.00000 0.02186 0.02079 1.89579 D1 0.00653 -0.00042 0.00000 0.00047 0.00046 0.00698 D2 2.97830 -0.00080 0.00000 -0.01005 -0.01006 2.96824 D3 0.87530 -0.00078 0.00000 -0.03128 -0.03164 0.84366 D4 -2.95136 0.00018 0.00000 0.05026 0.05029 -2.90108 D5 0.02040 -0.00021 0.00000 0.03975 0.03977 0.06018 D6 -2.08259 -0.00018 0.00000 0.01852 0.01819 -2.06440 D7 -0.89365 0.00040 0.00000 0.03163 0.03213 -0.86153 D8 2.07812 0.00001 0.00000 0.02111 0.02161 2.09973 D9 -0.02488 0.00004 0.00000 -0.00012 0.00003 -0.02485 D10 -2.96545 0.00084 0.00000 -0.03241 -0.03243 -2.99788 D11 0.56886 0.00047 0.00000 0.03269 0.03223 0.60109 D12 -0.00823 0.00028 0.00000 -0.08266 -0.08258 -0.09082 D13 -2.75711 -0.00009 0.00000 -0.01757 -0.01791 -2.77503 D14 0.04668 -0.00009 0.00000 0.00073 0.00045 0.04713 D15 2.02784 0.00095 0.00000 0.03232 0.03228 2.06012 D16 -2.16620 0.00031 0.00000 0.03806 0.03795 -2.12825 D17 2.20371 0.00011 0.00000 0.00539 0.00486 2.20856 D18 -2.09832 0.00115 0.00000 0.03698 0.03669 -2.06164 D19 -0.00917 0.00051 0.00000 0.04272 0.04235 0.03318 D20 2.94992 -0.00032 0.00000 -0.02581 -0.02580 2.92411 D21 -0.58953 0.00000 0.00000 -0.01560 -0.01547 -0.60500 D22 -0.02049 0.00003 0.00000 -0.01423 -0.01421 -0.03470 D23 2.72325 0.00035 0.00000 -0.00402 -0.00388 2.71937 D24 -1.89352 -0.00088 0.00000 0.00713 0.00727 -1.88625 D25 0.04595 -0.00009 0.00000 -0.00052 -0.00079 0.04516 D26 2.27795 -0.00031 0.00000 0.01678 0.01702 2.29497 D27 2.22720 -0.00120 0.00000 0.01889 0.01915 2.24635 D28 -2.11651 -0.00041 0.00000 0.01125 0.01109 -2.10542 D29 0.11549 -0.00063 0.00000 0.02854 0.02890 0.14439 D30 1.24483 -0.00017 0.00000 0.02251 0.02196 1.26679 D31 -3.08900 -0.00067 0.00000 0.03774 0.03748 -3.05152 D32 -0.85528 -0.00040 0.00000 0.02558 0.02601 -0.82928 D33 -0.81276 -0.00050 0.00000 0.02183 0.02133 -0.79143 D34 1.13660 -0.00100 0.00000 0.03706 0.03685 1.17344 D35 -2.91287 -0.00073 0.00000 0.02490 0.02537 -2.88750 D36 0.57071 0.00103 0.00000 -0.00811 -0.00807 0.56264 D37 2.74903 0.00024 0.00000 -0.00534 -0.00574 2.74330 D38 -1.53373 -0.00028 0.00000 -0.01334 -0.01342 -1.54716 D39 -2.95104 0.00102 0.00000 -0.00127 -0.00111 -2.95216 D40 -0.77272 0.00023 0.00000 0.00151 0.00122 -0.77150 D41 1.22770 -0.00029 0.00000 -0.00650 -0.00646 1.22123 D42 -1.15135 0.00200 0.00000 -0.00269 -0.00272 -1.15406 D43 1.02698 0.00121 0.00000 0.00008 -0.00038 1.02660 D44 3.02739 0.00069 0.00000 -0.00792 -0.00807 3.01933 D45 -3.07214 0.00065 0.00000 0.03278 0.03329 -3.03885 D46 -1.13960 0.00005 0.00000 0.03773 0.03740 -1.10220 D47 0.95579 0.00047 0.00000 0.02369 0.02303 0.97883 D48 -1.00976 0.00085 0.00000 0.03597 0.03603 -0.97372 D49 0.92279 0.00025 0.00000 0.04091 0.04014 0.96293 D50 3.01818 0.00067 0.00000 0.02688 0.02577 3.04395 D51 -2.70718 0.00016 0.00000 -0.05476 -0.05447 -2.76166 D52 1.57114 0.00026 0.00000 -0.06109 -0.06084 1.51030 D53 -0.53556 -0.00085 0.00000 -0.05896 -0.05894 -0.59450 D54 0.80971 0.00003 0.00000 0.00805 0.00796 0.81767 D55 -1.19515 0.00013 0.00000 0.00173 0.00159 -1.19356 D56 2.98134 -0.00098 0.00000 0.00385 0.00348 2.98483 D57 -1.00592 -0.00089 0.00000 -0.01006 -0.01027 -1.01619 D58 -3.01078 -0.00079 0.00000 -0.01639 -0.01664 -3.02742 D59 1.16571 -0.00190 0.00000 -0.01426 -0.01474 1.15097 D60 1.81401 0.00139 0.00000 0.00972 0.00966 1.82367 D61 1.96879 0.00063 0.00000 0.02764 0.02798 1.99677 D62 0.01676 -0.00061 0.00000 0.01712 0.01733 0.03409 D63 -2.66844 0.00004 0.00000 0.00039 0.00064 -2.66779 D64 -1.33948 0.00114 0.00000 0.00705 0.00697 -1.33251 D65 -1.18471 0.00038 0.00000 0.02496 0.02529 -1.15941 D66 -3.13673 -0.00086 0.00000 0.01445 0.01464 -3.12210 D67 0.46125 -0.00022 0.00000 -0.00228 -0.00205 0.45921 D68 0.17322 0.00120 0.00000 -0.04486 -0.04499 0.12823 D69 0.32799 0.00044 0.00000 -0.02695 -0.02667 0.30133 D70 -1.62404 -0.00080 0.00000 -0.03746 -0.03732 -1.66136 D71 1.97395 -0.00015 0.00000 -0.05419 -0.05401 1.91995 D72 -0.01529 0.00083 0.00000 -0.03185 -0.03152 -0.04681 D73 3.13578 0.00102 0.00000 -0.02989 -0.02958 3.10620 D74 1.61018 0.00204 0.00000 -0.04611 -0.04463 1.56555 D75 0.17504 0.00040 0.00000 0.06100 0.06026 0.23530 D76 -1.71515 -0.00488 0.00000 0.03112 0.03191 -1.68324 D77 2.52810 -0.00083 0.00000 0.06556 0.06599 2.59409 D78 -0.02423 -0.00016 0.00000 -0.00069 -0.00054 -0.02477 D79 -0.51964 -0.00104 0.00000 -0.02128 -0.02141 -0.54105 D80 -2.33574 -0.00039 0.00000 -0.03172 -0.03154 -2.36728 D81 1.33285 -0.00051 0.00000 0.07800 0.07713 1.40998 D82 0.42315 0.00077 0.00000 -0.01702 -0.01693 0.40622 D83 -0.07226 -0.00011 0.00000 -0.03762 -0.03780 -0.11006 D84 -1.88836 0.00055 0.00000 -0.04806 -0.04792 -1.93629 D85 1.78023 0.00042 0.00000 0.06166 0.06074 1.84097 D86 2.29994 0.00048 0.00000 0.03471 0.03475 2.33470 D87 1.80453 -0.00040 0.00000 0.01412 0.01388 1.81842 D88 -0.01157 0.00026 0.00000 0.00368 0.00376 -0.00781 D89 -2.62616 0.00013 0.00000 0.11339 0.11243 -2.51374 D90 -1.33700 -0.00015 0.00000 0.05132 0.05177 -1.28523 D91 -1.83241 -0.00103 0.00000 0.03072 0.03090 -1.80151 D92 2.63467 -0.00037 0.00000 0.02028 0.02078 2.65545 D93 0.02008 -0.00050 0.00000 0.13000 0.12945 0.14952 D94 -1.85306 -0.00221 0.00000 -0.07374 -0.07431 -1.92737 D95 1.27869 -0.00135 0.00000 -0.11020 -0.11023 1.16846 D96 -1.92901 -0.00162 0.00000 -0.04932 -0.04924 -1.97826 D97 1.20274 -0.00076 0.00000 -0.08577 -0.08516 1.11758 D98 0.00267 0.00023 0.00000 -0.02312 -0.02359 -0.02092 D99 3.13442 0.00108 0.00000 -0.05957 -0.05951 3.07491 D100 2.66047 0.00010 0.00000 -0.12426 -0.12441 2.53606 D101 -0.49096 0.00095 0.00000 -0.16071 -0.16033 -0.65130 D102 0.00812 -0.00070 0.00000 0.03401 0.03351 0.04162 D103 -3.12604 -0.00128 0.00000 0.06213 0.06336 -3.06268 D104 -0.02002 -0.00019 0.00000 0.04297 0.04322 0.02320 D105 -2.18024 0.00038 0.00000 0.05425 0.05469 -2.12554 D106 2.06502 0.00043 0.00000 0.05759 0.05780 2.12282 D107 2.14509 -0.00038 0.00000 0.05114 0.05106 2.19614 D108 -0.01513 0.00019 0.00000 0.06241 0.06253 0.04740 D109 -2.05306 0.00024 0.00000 0.06575 0.06564 -1.98742 D110 -2.10575 -0.00071 0.00000 0.04349 0.04350 -2.06226 D111 2.01722 -0.00013 0.00000 0.05476 0.05497 2.07219 D112 -0.02071 -0.00009 0.00000 0.05811 0.05808 0.03737 D113 -0.81735 -0.00091 0.00000 -0.05865 -0.05867 -0.87602 D114 1.38536 -0.00099 0.00000 -0.06619 -0.06661 1.31875 D115 -2.82876 -0.00033 0.00000 -0.06583 -0.06611 -2.89487 Item Value Threshold Converged? Maximum Force 0.022582 0.000450 NO RMS Force 0.002317 0.000300 NO Maximum Displacement 0.199409 0.001800 NO RMS Displacement 0.034554 0.001200 NO Predicted change in Energy=-4.908413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188192 -0.810640 0.735033 2 6 0 -2.256089 -0.812153 -0.671852 3 6 0 -1.404794 0.038666 -1.374627 4 6 0 -1.270490 0.056832 1.338989 5 1 0 -2.668179 -1.612709 1.314645 6 1 0 -2.839359 -1.587446 -1.190234 7 1 0 -1.281174 -0.078563 -2.463246 8 1 0 -1.085713 -0.004153 2.425163 9 6 0 1.507817 -0.058487 -1.076615 10 6 0 0.418055 -0.999751 -0.721374 11 6 0 0.368849 -1.053961 0.691745 12 6 0 1.442055 -0.148921 1.201946 13 8 0 2.140011 0.415673 0.107277 14 1 0 0.116854 -1.782750 -1.420121 15 1 0 0.140570 -1.953573 1.273215 16 8 0 1.780820 0.205642 2.319676 17 8 0 1.970347 0.370709 -2.120951 18 6 0 -0.994692 1.382499 0.712311 19 1 0 0.000362 1.778768 1.053012 20 1 0 -1.769800 2.100469 1.103115 21 6 0 -1.052476 1.369453 -0.811023 22 1 0 -0.083433 1.707359 -1.270432 23 1 0 -1.828113 2.110039 -1.155653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408524 0.000000 3 C 2.405348 1.393732 0.000000 4 C 1.399803 2.402088 2.716998 0.000000 5 H 1.099842 2.181027 3.399318 2.177498 0.000000 6 H 2.175799 1.100001 2.176285 3.400290 2.510848 7 H 3.404057 2.167418 1.101869 3.804660 4.306953 8 H 2.173114 3.407954 3.813404 1.103466 2.514936 9 C 4.184290 3.859900 2.929428 3.683399 5.056943 10 C 2.991556 2.681173 2.197231 2.865772 3.747790 11 C 2.568957 2.967856 2.934201 2.083319 3.150198 12 C 3.719486 4.198484 3.844277 2.723787 4.364563 13 O 4.542165 4.630366 3.860545 3.643816 5.356376 14 H 3.301958 2.670734 2.373824 3.594646 3.906952 15 H 2.649353 3.290911 3.656259 2.457061 2.829661 16 O 4.392833 5.126576 4.880972 3.208486 4.910202 17 O 5.181281 4.621883 3.472582 4.751077 6.103539 18 C 2.496961 2.885052 2.515825 1.492039 3.483480 19 H 3.405277 3.844425 3.300886 2.159146 4.323388 20 H 2.963966 3.445338 3.243989 2.116932 3.826163 21 C 2.903953 2.495487 1.487538 2.528449 4.002780 22 H 3.846065 3.380336 2.131053 3.307933 4.938257 23 H 3.497816 2.992731 2.125497 3.278695 4.546090 6 7 8 9 10 6 H 0.000000 7 H 2.515000 0.000000 8 H 4.318934 4.892881 0.000000 9 C 4.609616 3.114743 4.357958 0.000000 10 C 3.343047 2.601938 3.626738 1.483157 0.000000 11 C 3.757533 3.691605 2.494511 2.327082 1.415014 12 C 5.111007 4.566680 2.811908 2.281303 2.339156 13 O 5.521788 4.307710 3.994264 1.423410 2.378070 14 H 2.971564 2.438616 4.404065 2.241843 1.091814 15 H 3.883633 4.415672 2.575072 3.313972 2.228264 16 O 6.072947 5.686205 2.876134 3.417468 3.543739 17 O 5.275782 3.300212 5.490645 1.220157 2.499317 18 C 3.980332 3.507269 2.205663 3.396946 3.118720 19 H 4.942425 4.178048 2.498232 3.191119 3.323113 20 H 4.472597 4.207834 2.577833 4.489441 4.210324 21 C 3.475630 2.208822 3.515793 2.943578 2.789915 22 H 4.296196 2.459046 4.194194 2.384922 2.807383 23 H 3.833433 2.607474 4.224123 3.979596 3.860656 11 12 13 14 15 11 C 0.000000 12 C 1.493712 0.000000 13 O 2.374540 1.415701 0.000000 14 H 2.248247 3.361666 3.355469 0.000000 15 H 1.095227 2.226144 3.312175 2.698852 0.000000 16 O 2.496081 1.220572 2.251187 4.550667 2.906495 17 O 3.536346 3.404520 2.235131 2.926429 4.502303 18 C 2.792132 2.919370 3.335742 3.975123 3.568306 19 H 2.879349 2.411772 2.707497 4.337554 3.741460 20 H 3.833207 3.922440 4.372282 5.000558 4.484831 21 C 3.186128 3.546857 3.456146 3.416829 4.099989 22 H 3.417541 3.447542 2.917231 3.499055 4.463490 23 H 4.272051 4.621166 4.495762 4.359662 5.127189 16 17 18 19 20 16 O 0.000000 17 O 4.447735 0.000000 18 C 3.416442 4.224044 0.000000 19 H 2.692433 3.992182 1.123939 0.000000 20 H 4.204437 5.232148 1.126500 1.799854 0.000000 21 C 4.379874 3.442508 1.524485 2.179595 2.170912 22 H 4.315028 2.593844 2.206172 2.326051 2.938042 23 H 5.359948 4.287816 2.170990 2.886393 2.259541 21 22 23 21 C 0.000000 22 H 1.124403 0.000000 23 H 1.126433 1.794223 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 -2.247812 0.849819 0.608644 2 6 0 -2.381275 -0.550658 0.677857 3 6 0 -1.497319 -1.335201 -0.060793 4 6 0 -1.235324 1.365062 -0.209182 5 1 0 -2.763886 1.493089 1.336328 6 1 0 -3.049305 -0.999817 1.427520 7 1 0 -1.434659 -2.419822 0.123017 8 1 0 -1.005571 2.444167 -0.189674 9 6 0 1.408450 -1.155564 0.264453 10 6 0 0.263478 -0.702574 1.091249 11 6 0 0.276111 0.712182 1.067349 12 6 0 1.442093 1.125231 0.230061 13 8 0 2.131773 -0.027777 -0.216168 14 1 0 -0.132783 -1.343143 1.881633 15 1 0 0.002780 1.352118 1.913099 16 8 0 1.860455 2.206098 -0.152688 17 8 0 1.855075 -2.240853 -0.069398 18 6 0 -0.882115 0.654222 -1.472564 19 1 0 0.156724 0.929908 -1.801273 20 1 0 -1.577094 1.036716 -2.272379 21 6 0 -1.011891 -0.862200 -1.384953 22 1 0 -0.041087 -1.380301 -1.616023 23 1 0 -1.739922 -1.214576 -2.168951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239528 0.8845385 0.6739553 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 470.7017887698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005663 0.002949 0.001544 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483686618757E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 0.000203493 -0.002499876 -0.019611827 2 6 -0.000663998 -0.004125139 0.018426473 3 6 0.003796703 -0.000493430 0.002889745 4 6 0.004999199 -0.003144252 -0.001652790 5 1 -0.002457062 0.002452225 -0.000242167 6 1 0.000249243 0.000876610 -0.000039840 7 1 0.000227711 0.000351129 -0.000083330 8 1 0.000247481 0.000209121 0.000238931 9 6 0.006348768 0.002252089 0.004736194 10 6 -0.005501922 0.004204109 -0.003081787 11 6 0.002993633 0.000726639 0.004064135 12 6 0.002685090 0.004299894 -0.006102997 13 8 -0.013174297 -0.007892332 0.001122623 14 1 0.002367291 -0.002091801 0.001290685 15 1 -0.003763387 0.000713664 -0.000012720 16 8 0.003124345 -0.000343916 -0.001719391 17 8 0.000259752 0.000246277 -0.000964891 18 6 -0.000952056 0.002683501 -0.001953613 19 1 -0.000007475 -0.000478040 0.000014741 20 1 0.000186167 0.000155871 -0.000381288 21 6 -0.001400880 0.000257826 -0.000539248 22 1 0.000665768 0.002111690 0.003282073 23 1 -0.000433568 -0.000471860 0.000320288 ------------------------------------------------------------------- Cartesian Forces: Max 0.019611827 RMS 0.004413758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015349228 RMS 0.001717916 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05965 0.00103 0.00208 0.00425 0.00737 Eigenvalues --- 0.00895 0.01130 0.01409 0.01536 0.01784 Eigenvalues --- 0.01903 0.02195 0.02217 0.02500 0.02528 Eigenvalues --- 0.02702 0.02944 0.03170 0.03284 0.03472 Eigenvalues --- 0.03668 0.03909 0.04091 0.04156 0.04225 Eigenvalues --- 0.04481 0.05218 0.05488 0.05661 0.06509 Eigenvalues --- 0.06908 0.07383 0.07797 0.09236 0.09366 Eigenvalues --- 0.10065 0.11581 0.13048 0.13515 0.18507 Eigenvalues --- 0.27125 0.30153 0.32324 0.35854 0.38011 Eigenvalues --- 0.38506 0.39578 0.39866 0.40274 0.40450 Eigenvalues --- 0.40910 0.41572 0.41826 0.41989 0.43281 Eigenvalues --- 0.50373 0.54939 0.64324 0.65400 0.70585 Eigenvalues --- 0.80130 1.61296 1.62586 Eigenvectors required to have negative eigenvalues: R12 R9 D3 D11 D36 1 0.45075 0.41581 0.17408 -0.17287 -0.16084 D38 D52 D53 D37 D21 1 -0.15993 0.15966 0.15739 -0.15699 0.15466 RFO step: Lambda0=7.455843615D-04 Lambda=-3.48187357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03077109 RMS(Int)= 0.00086002 Iteration 2 RMS(Cart)= 0.00085848 RMS(Int)= 0.00040083 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00040083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66172 -0.01535 0.00000 -0.02054 -0.02018 2.64155 R2 2.64524 0.00289 0.00000 -0.00665 -0.00666 2.63859 R3 2.07840 -0.00084 0.00000 -0.00040 -0.00040 2.07800 R4 4.85463 -0.00038 0.00000 0.06732 0.06745 4.92208 R5 2.63377 0.00279 0.00000 -0.00071 -0.00048 2.63329 R6 2.07870 -0.00073 0.00000 -0.00072 -0.00072 2.07798 R7 5.06668 -0.00074 0.00000 -0.05317 -0.05331 5.01338 R8 2.08223 0.00007 0.00000 0.00025 0.00025 2.08248 R9 4.15216 -0.00264 0.00000 -0.01988 -0.02057 4.13160 R10 2.81104 -0.00002 0.00000 0.00307 0.00281 2.81385 R11 2.08525 0.00027 0.00000 -0.00142 -0.00142 2.08383 R12 3.93690 -0.00297 0.00000 0.11354 0.11359 4.05049 R13 2.81955 0.00049 0.00000 -0.00242 -0.00236 2.81718 R14 2.80276 -0.00080 0.00000 0.00768 0.00722 2.80998 R15 2.68985 -0.00815 0.00000 -0.02147 -0.02149 2.66837 R16 2.30576 0.00101 0.00000 0.00085 0.00085 2.30661 R17 4.50685 0.00108 0.00000 0.04027 0.04085 4.54770 R18 2.67399 -0.00227 0.00000 -0.00488 -0.00515 2.66884 R19 2.06323 0.00002 0.00000 0.00071 0.00071 2.06394 R20 2.82271 -0.00091 0.00000 -0.00777 -0.00754 2.81517 R21 2.06968 0.00019 0.00000 -0.00361 -0.00361 2.06607 R22 2.67529 -0.00882 0.00000 -0.01157 -0.01125 2.66404 R23 2.30655 -0.00081 0.00000 0.00012 0.00012 2.30667 R24 2.12394 -0.00017 0.00000 0.00022 0.00022 2.12416 R25 2.12878 -0.00016 0.00000 -0.00042 -0.00042 2.12836 R26 2.88086 -0.00421 0.00000 -0.00172 -0.00201 2.87885 R27 2.12481 0.00019 0.00000 -0.00088 -0.00064 2.12418 R28 2.12865 -0.00011 0.00000 -0.00038 -0.00038 2.12827 A1 2.05243 0.00158 0.00000 0.00738 0.00741 2.05984 A2 2.09967 -0.00055 0.00000 0.00069 0.00078 2.10045 A3 1.60185 0.00152 0.00000 -0.01992 -0.02031 1.58154 A4 2.10675 -0.00087 0.00000 0.00145 0.00037 2.10712 A5 1.95433 0.00047 0.00000 0.04041 0.04093 1.99526 A6 2.06412 0.00032 0.00000 0.00047 0.00014 2.06426 A7 2.09096 -0.00010 0.00000 0.00501 0.00526 2.09622 A8 1.54124 0.00112 0.00000 0.02357 0.02378 1.56502 A9 2.11357 -0.00015 0.00000 -0.00355 -0.00356 2.11000 A10 2.06104 -0.00010 0.00000 -0.02938 -0.02937 2.03167 A11 2.09642 0.00037 0.00000 0.00468 0.00452 2.10095 A12 2.09411 0.00005 0.00000 -0.00240 -0.00230 2.09180 A13 1.72175 -0.00058 0.00000 -0.01235 -0.01237 1.70938 A14 2.02967 -0.00056 0.00000 -0.00476 -0.00463 2.02503 A15 1.68471 0.00102 0.00000 0.03631 0.03595 1.72066 A16 2.09466 0.00120 0.00000 0.00753 0.00742 2.10207 A17 2.08354 -0.00085 0.00000 0.00426 0.00426 2.08780 A18 1.71588 -0.00024 0.00000 -0.00834 -0.00796 1.70793 A19 2.01704 -0.00071 0.00000 0.00230 0.00191 2.01895 A20 1.76990 0.00095 0.00000 -0.01209 -0.01250 1.75740 A21 1.91615 -0.00274 0.00000 -0.00998 -0.01013 1.90602 A22 2.35571 0.00118 0.00000 -0.00020 -0.00041 2.35530 A23 1.56992 0.00032 0.00000 0.03240 0.03146 1.60137 A24 2.01124 0.00156 0.00000 0.01029 0.01061 2.02186 A25 1.68835 -0.00062 0.00000 -0.07116 -0.07075 1.61760 A26 1.49364 0.00018 0.00000 0.01523 0.01601 1.50965 A27 2.33623 0.00088 0.00000 -0.03122 -0.03162 2.30461 A28 1.52033 -0.00120 0.00000 0.02153 0.02160 1.54192 A29 1.35600 0.00053 0.00000 0.01470 0.01502 1.37102 A30 1.81154 0.00026 0.00000 -0.04345 -0.04360 1.76794 A31 1.86102 -0.00068 0.00000 0.00913 0.00879 1.86980 A32 1.49050 0.00081 0.00000 0.04273 0.04293 1.53343 A33 1.86404 0.00005 0.00000 0.00111 0.00142 1.86546 A34 2.09965 0.00023 0.00000 0.00235 0.00257 2.10221 A35 2.21688 -0.00048 0.00000 -0.01075 -0.01126 2.20562 A36 1.61863 -0.00144 0.00000 -0.02470 -0.02464 1.59398 A37 2.28102 0.00163 0.00000 -0.00424 -0.00460 2.27642 A38 1.43174 -0.00039 0.00000 -0.05224 -0.05148 1.38025 A39 1.89357 -0.00041 0.00000 -0.01236 -0.01280 1.88077 A40 1.70741 0.00099 0.00000 0.00803 0.00812 1.71553 A41 1.68001 -0.00063 0.00000 -0.07405 -0.07321 1.60680 A42 1.86807 -0.00081 0.00000 0.00026 -0.00018 1.86789 A43 2.17599 -0.00003 0.00000 0.01660 0.01380 2.18978 A44 2.05567 0.00104 0.00000 0.03863 0.03771 2.09337 A45 1.90895 -0.00200 0.00000 -0.00542 -0.00552 1.90344 A46 2.32981 0.00418 0.00000 0.01870 0.01863 2.34844 A47 2.04362 -0.00218 0.00000 -0.01242 -0.01249 2.03113 A48 1.86639 0.00551 0.00000 0.01584 0.01546 1.88185 A49 1.92793 0.00002 0.00000 -0.00315 -0.00322 1.92470 A50 1.86856 0.00055 0.00000 0.00220 0.00238 1.87093 A51 1.98787 -0.00087 0.00000 -0.00346 -0.00362 1.98425 A52 1.85385 -0.00005 0.00000 0.00106 0.00103 1.85489 A53 1.91716 0.00054 0.00000 0.00237 0.00231 1.91946 A54 1.90290 -0.00016 0.00000 0.00134 0.00150 1.90440 A55 1.97712 -0.00078 0.00000 0.00213 0.00218 1.97929 A56 1.89459 0.00101 0.00000 0.01986 0.02014 1.91473 A57 1.88512 0.00041 0.00000 -0.00686 -0.00711 1.87801 A58 1.95307 -0.00068 0.00000 -0.02185 -0.02251 1.93056 A59 1.90307 -0.00019 0.00000 0.00160 0.00184 1.90490 A60 1.84507 0.00033 0.00000 0.00570 0.00607 1.85114 A61 1.89579 -0.00075 0.00000 -0.02199 -0.02362 1.87217 D1 0.00698 -0.00062 0.00000 -0.01483 -0.01473 -0.00774 D2 2.96824 -0.00024 0.00000 -0.00332 -0.00344 2.96480 D3 0.84366 -0.00082 0.00000 0.01477 0.01430 0.85796 D4 -2.90108 -0.00127 0.00000 -0.06000 -0.05976 -2.96084 D5 0.06018 -0.00088 0.00000 -0.04849 -0.04848 0.01170 D6 -2.06440 -0.00146 0.00000 -0.03040 -0.03073 -2.09513 D7 -0.86153 0.00014 0.00000 -0.02446 -0.02382 -0.88535 D8 2.09973 0.00053 0.00000 -0.01295 -0.01253 2.08719 D9 -0.02485 -0.00006 0.00000 0.00514 0.00521 -0.01964 D10 -2.99788 -0.00001 0.00000 0.03424 0.03429 -2.96359 D11 0.60109 0.00107 0.00000 -0.00087 -0.00106 0.60003 D12 -0.09082 0.00069 0.00000 0.07950 0.07957 -0.01124 D13 -2.77503 0.00177 0.00000 0.04439 0.04421 -2.73081 D14 0.04713 0.00014 0.00000 -0.01019 -0.01023 0.03691 D15 2.06012 -0.00165 0.00000 -0.03585 -0.03605 2.02407 D16 -2.12825 -0.00004 0.00000 -0.03236 -0.03248 -2.16073 D17 2.20856 0.00044 0.00000 -0.00706 -0.00729 2.20128 D18 -2.06164 -0.00135 0.00000 -0.03272 -0.03311 -2.09475 D19 0.03318 0.00026 0.00000 -0.02924 -0.02954 0.00364 D20 2.92411 0.00011 0.00000 0.02081 0.02054 2.94465 D21 -0.60500 -0.00043 0.00000 0.01244 0.01247 -0.59253 D22 -0.03470 -0.00028 0.00000 0.00821 0.00820 -0.02650 D23 2.71937 -0.00083 0.00000 -0.00016 0.00013 2.71950 D24 -1.88625 0.00101 0.00000 -0.02231 -0.02215 -1.90840 D25 0.04516 0.00014 0.00000 -0.00866 -0.00892 0.03624 D26 2.29497 -0.00011 0.00000 -0.03042 -0.03040 2.26457 D27 2.24635 0.00047 0.00000 -0.03356 -0.03331 2.21304 D28 -2.10542 -0.00040 0.00000 -0.01991 -0.02008 -2.12551 D29 0.14439 -0.00065 0.00000 -0.04167 -0.04156 0.10283 D30 1.26679 0.00014 0.00000 -0.02932 -0.02983 1.23697 D31 -3.05152 0.00003 0.00000 -0.04301 -0.04330 -3.09482 D32 -0.82928 -0.00031 0.00000 -0.03973 -0.03934 -0.86862 D33 -0.79143 0.00060 0.00000 -0.03027 -0.03068 -0.82211 D34 1.17344 0.00050 0.00000 -0.04396 -0.04415 1.12929 D35 -2.88750 0.00016 0.00000 -0.04068 -0.04019 -2.92769 D36 0.56264 0.00019 0.00000 0.00952 0.00941 0.57204 D37 2.74330 -0.00048 0.00000 -0.00229 -0.00303 2.74027 D38 -1.54716 0.00064 0.00000 0.01092 0.01066 -1.53650 D39 -2.95216 -0.00014 0.00000 0.00348 0.00363 -2.94853 D40 -0.77150 -0.00081 0.00000 -0.00834 -0.00881 -0.78031 D41 1.22123 0.00031 0.00000 0.00488 0.00488 1.22611 D42 -1.15406 -0.00039 0.00000 0.00768 0.00759 -1.14648 D43 1.02660 -0.00106 0.00000 -0.00413 -0.00485 1.02174 D44 3.01933 0.00006 0.00000 0.00908 0.00883 3.02816 D45 -3.03885 -0.00026 0.00000 -0.03677 -0.03638 -3.07523 D46 -1.10220 -0.00086 0.00000 -0.03659 -0.03683 -1.13903 D47 0.97883 0.00028 0.00000 -0.01141 -0.01191 0.96691 D48 -0.97372 -0.00083 0.00000 -0.04023 -0.04007 -1.01379 D49 0.96293 -0.00143 0.00000 -0.04005 -0.04052 0.92241 D50 3.04395 -0.00029 0.00000 -0.01486 -0.01560 3.02835 D51 -2.76166 -0.00021 0.00000 0.02735 0.02752 -2.73414 D52 1.51030 -0.00047 0.00000 0.02649 0.02664 1.53694 D53 -0.59450 -0.00012 0.00000 0.02541 0.02534 -0.56916 D54 0.81767 0.00034 0.00000 -0.00756 -0.00758 0.81008 D55 -1.19356 0.00007 0.00000 -0.00841 -0.00846 -1.20203 D56 2.98483 0.00042 0.00000 -0.00949 -0.00976 2.97506 D57 -1.01619 0.00034 0.00000 0.00798 0.00782 -1.00837 D58 -3.02742 0.00008 0.00000 0.00712 0.00694 -3.02048 D59 1.15097 0.00042 0.00000 0.00604 0.00564 1.15661 D60 1.82367 -0.00118 0.00000 -0.00254 -0.00262 1.82105 D61 1.99677 -0.00053 0.00000 -0.02728 -0.02706 1.96971 D62 0.03409 0.00010 0.00000 -0.01930 -0.01908 0.01501 D63 -2.66779 0.00064 0.00000 -0.00172 -0.00159 -2.66939 D64 -1.33251 -0.00096 0.00000 0.00767 0.00759 -1.32492 D65 -1.15941 -0.00031 0.00000 -0.01707 -0.01684 -1.17626 D66 -3.12210 0.00032 0.00000 -0.00909 -0.00886 -3.13096 D67 0.45921 0.00087 0.00000 0.00849 0.00862 0.46783 D68 0.12823 -0.00051 0.00000 0.06184 0.06176 0.18999 D69 0.30133 0.00013 0.00000 0.03711 0.03733 0.33865 D70 -1.66136 0.00076 0.00000 0.04509 0.04531 -1.61605 D71 1.91995 0.00131 0.00000 0.06267 0.06279 1.98274 D72 -0.04681 -0.00005 0.00000 0.03440 0.03441 -0.01239 D73 3.10620 -0.00023 0.00000 0.02648 0.02644 3.13264 D74 1.56555 -0.00030 0.00000 0.04180 0.04160 1.60715 D75 0.23530 -0.00122 0.00000 -0.07803 -0.07868 0.15662 D76 -1.68324 0.00153 0.00000 -0.06904 -0.06822 -1.75147 D77 2.59409 -0.00008 0.00000 -0.08301 -0.08249 2.51161 D78 -0.02477 0.00007 0.00000 0.00530 0.00532 -0.01945 D79 -0.54105 -0.00016 0.00000 0.02580 0.02565 -0.51540 D80 -2.36728 -0.00076 0.00000 0.02161 0.02173 -2.34555 D81 1.40998 -0.00140 0.00000 -0.07613 -0.07643 1.33355 D82 0.40622 0.00055 0.00000 0.02495 0.02493 0.43115 D83 -0.11006 0.00032 0.00000 0.04545 0.04526 -0.06480 D84 -1.93629 -0.00028 0.00000 0.04127 0.04134 -1.89495 D85 1.84097 -0.00092 0.00000 -0.05648 -0.05682 1.78415 D86 2.33470 0.00056 0.00000 -0.01972 -0.01992 2.31477 D87 1.81842 0.00034 0.00000 0.00078 0.00040 1.81882 D88 -0.00781 -0.00026 0.00000 -0.00340 -0.00352 -0.01132 D89 -2.51374 -0.00091 0.00000 -0.10115 -0.10167 -2.61541 D90 -1.28523 0.00022 0.00000 -0.03418 -0.03387 -1.31910 D91 -1.80151 -0.00001 0.00000 -0.01368 -0.01354 -1.81505 D92 2.65545 -0.00061 0.00000 -0.01786 -0.01746 2.63799 D93 0.14952 -0.00125 0.00000 -0.11561 -0.11562 0.03391 D94 -1.92737 0.00224 0.00000 0.06359 0.06368 -1.86369 D95 1.16846 0.00218 0.00000 0.08757 0.08746 1.25592 D96 -1.97826 0.00061 0.00000 0.03534 0.03581 -1.94245 D97 1.11758 0.00055 0.00000 0.05932 0.05959 1.17717 D98 -0.02092 0.00033 0.00000 0.02515 0.02506 0.00414 D99 3.07491 0.00027 0.00000 0.04913 0.04884 3.12375 D100 2.53606 0.00053 0.00000 0.10695 0.10761 2.64367 D101 -0.65130 0.00046 0.00000 0.13094 0.13140 -0.51990 D102 0.04162 -0.00009 0.00000 -0.03614 -0.03635 0.00528 D103 -3.06268 -0.00023 0.00000 -0.05657 -0.05615 -3.11884 D104 0.02320 0.00008 0.00000 -0.02682 -0.02658 -0.00338 D105 -2.12554 -0.00015 0.00000 -0.03786 -0.03744 -2.16298 D106 2.12282 -0.00004 0.00000 -0.03302 -0.03290 2.08993 D107 2.19614 -0.00011 0.00000 -0.03170 -0.03171 2.16443 D108 0.04740 -0.00033 0.00000 -0.04274 -0.04257 0.00483 D109 -1.98742 -0.00022 0.00000 -0.03789 -0.03803 -2.02545 D110 -2.06226 0.00005 0.00000 -0.02833 -0.02831 -2.09056 D111 2.07219 -0.00018 0.00000 -0.03937 -0.03917 2.03302 D112 0.03737 -0.00007 0.00000 -0.03452 -0.03463 0.00274 D113 -0.87602 0.00210 0.00000 0.07010 0.06966 -0.80636 D114 1.31875 0.00137 0.00000 0.07211 0.07122 1.38997 D115 -2.89487 0.00097 0.00000 0.06573 0.06502 -2.82985 Item Value Threshold Converged? Maximum Force 0.015349 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.146240 0.001800 NO RMS Displacement 0.031004 0.001200 NO Predicted change in Energy=-1.780494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196447 -0.807988 0.717033 2 6 0 -2.224124 -0.819849 -0.680489 3 6 0 -1.370460 0.043040 -1.364932 4 6 0 -1.306198 0.063103 1.348107 5 1 0 -2.724005 -1.584417 1.289774 6 1 0 -2.784052 -1.601220 -1.214442 7 1 0 -1.225598 -0.062829 -2.452228 8 1 0 -1.128278 -0.009860 2.433924 9 6 0 1.490241 -0.073956 -1.105137 10 6 0 0.420245 -1.030296 -0.715745 11 6 0 0.395366 -1.065426 0.695888 12 6 0 1.461904 -0.141736 1.173978 13 8 0 2.104456 0.435451 0.059809 14 1 0 0.129414 -1.839615 -1.389020 15 1 0 0.106666 -1.926924 1.304010 16 8 0 1.858207 0.213269 2.272555 17 8 0 1.931892 0.341346 -2.164544 18 6 0 -1.011320 1.388603 0.732841 19 1 0 -0.016205 1.770864 1.089393 20 1 0 -1.783654 2.113025 1.116523 21 6 0 -1.049747 1.378654 -0.790064 22 1 0 -0.076517 1.749523 -1.212913 23 1 0 -1.838552 2.100241 -1.144322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397847 0.000000 3 C 2.396056 1.393479 0.000000 4 C 1.396279 2.395285 2.713874 0.000000 5 H 1.099633 2.171723 3.395315 2.174374 0.000000 6 H 2.169123 1.099621 2.173587 3.394212 2.504992 7 H 3.397356 2.170068 1.102001 3.803275 4.308484 8 H 2.173869 3.399489 3.806935 1.102714 2.516874 9 C 4.177412 3.812242 2.874855 3.722534 5.077102 10 C 2.991546 2.652964 2.186348 2.904412 3.770340 11 C 2.604652 2.969250 2.931521 2.143429 3.217534 12 C 3.746494 4.181589 3.808213 2.781127 4.429060 13 O 4.525025 4.567321 3.776097 3.664821 5.376497 14 H 3.302929 2.661030 2.407196 3.629488 3.922125 15 H 2.626954 3.255216 3.631241 2.440971 2.851353 16 O 4.461258 5.143270 4.866680 3.300093 5.019382 17 O 5.164072 4.563252 3.410850 4.785537 6.108867 18 C 2.495954 2.888885 2.517970 1.490790 3.475963 19 H 3.397438 3.836559 3.292885 2.155797 4.316277 20 H 2.976963 3.467711 3.257788 2.117493 3.819078 21 C 2.892692 2.494911 1.489024 2.523532 3.988566 22 H 3.841830 3.390776 2.146970 3.303778 4.938400 23 H 3.471387 2.981733 2.121286 3.262749 4.503949 6 7 8 9 10 6 H 0.000000 7 H 2.515460 0.000000 8 H 4.310985 4.887408 0.000000 9 C 4.540271 3.031594 4.402920 0.000000 10 C 3.292745 2.580730 3.655082 1.486978 0.000000 11 C 3.747684 3.680131 2.540960 2.329261 1.412289 12 C 5.085546 4.514230 2.883383 2.280299 2.333591 13 O 5.446949 4.200938 4.035504 1.412039 2.363570 14 H 2.928411 2.474558 4.420938 2.247219 1.092190 15 H 3.847718 4.399898 2.544981 3.339425 2.231968 16 O 6.082933 5.648864 2.999153 3.409794 3.541768 17 O 5.188100 3.196227 5.534790 1.220605 2.503098 18 C 3.984160 3.506742 2.205235 3.431479 3.162096 19 H 4.933516 4.167511 2.493080 3.238627 3.360880 20 H 4.497756 4.216842 2.582964 4.520736 4.253804 21 C 3.473839 2.207167 3.511159 2.942939 2.823020 22 H 4.307925 2.478086 4.183425 2.406537 2.867288 23 H 3.820955 2.601000 4.214363 3.976120 3.884083 11 12 13 14 15 11 C 0.000000 12 C 1.489724 0.000000 13 O 2.361825 1.409748 0.000000 14 H 2.239853 3.350713 3.343025 0.000000 15 H 1.093315 2.245100 3.334668 2.694540 0.000000 16 O 2.502167 1.220637 2.237464 4.539844 2.930255 17 O 3.538643 3.405876 2.233021 2.933762 4.528506 18 C 2.828849 2.941662 3.327090 4.028021 3.545257 19 H 2.892884 2.418678 2.709350 4.381700 3.706048 20 H 3.876547 3.952328 4.364436 5.055783 4.464264 21 C 3.204674 3.532342 3.400135 3.479429 4.080353 22 H 3.433676 3.411869 2.846621 3.599351 4.459228 23 H 4.289313 4.614541 4.446209 4.410809 5.098653 16 17 18 19 20 16 O 0.000000 17 O 4.439559 0.000000 18 C 3.462125 4.260761 0.000000 19 H 2.709132 4.052989 1.124058 0.000000 20 H 4.267158 5.263985 1.126277 1.800468 0.000000 21 C 4.381091 3.443164 1.523422 2.180459 2.170944 22 H 4.272203 2.631021 2.188625 2.303195 2.910795 23 H 5.376034 4.283786 2.171286 2.901538 2.261547 21 22 23 21 C 0.000000 22 H 1.124065 0.000000 23 H 1.126232 1.797909 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 -2.268948 0.795887 0.627526 2 6 0 -2.339406 -0.598860 0.688277 3 6 0 -1.442418 -1.339134 -0.079311 4 6 0 -1.295371 1.368347 -0.193469 5 1 0 -2.837614 1.412398 1.338669 6 1 0 -2.973939 -1.086735 1.442274 7 1 0 -1.338900 -2.425027 0.077298 8 1 0 -1.091116 2.450962 -0.146519 9 6 0 1.407138 -1.152554 0.252362 10 6 0 0.278471 -0.697517 1.106853 11 6 0 0.293339 0.714572 1.088274 12 6 0 1.442076 1.127406 0.234314 13 8 0 2.093655 -0.025310 -0.249506 14 1 0 -0.094243 -1.330759 1.914917 15 1 0 -0.042819 1.363257 1.901627 16 8 0 1.897484 2.200246 -0.128415 17 8 0 1.847617 -2.238848 -0.087959 18 6 0 -0.917337 0.694355 -1.468334 19 1 0 0.114646 1.008729 -1.784063 20 1 0 -1.619385 1.070412 -2.264707 21 6 0 -1.002125 -0.825418 -1.405746 22 1 0 -0.016233 -1.288537 -1.683341 23 1 0 -1.742961 -1.185918 -2.173601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200426 0.8832258 0.6761414 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 470.6648655694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007006 -0.002468 -0.003544 Ang= -0.94 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) = -0.501473798925E-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 0.000592653 -0.000404173 -0.002472553 2 6 -0.000748590 -0.000922038 0.002554046 3 6 0.001238862 -0.000019711 0.000858891 4 6 0.000351441 -0.000658781 -0.000609746 5 1 -0.000633135 0.000661343 0.000029793 6 1 0.000018479 0.000243800 -0.000279616 7 1 0.000169477 0.000102575 0.000007272 8 1 0.000110538 -0.000130699 -0.000051557 9 6 0.001073853 -0.000170486 0.000484021 10 6 -0.001700458 0.001376599 0.000278622 11 6 0.001725703 -0.000338569 -0.000386889 12 6 -0.000425042 0.001195072 -0.001096279 13 8 -0.002002324 -0.000812281 0.000416340 14 1 0.000648425 -0.000507588 0.000442171 15 1 -0.000921509 0.000477305 0.000171943 16 8 0.000947733 -0.000525998 -0.000556236 17 8 0.000054384 -0.000172788 -0.000146316 18 6 -0.000256845 0.000556830 -0.000878064 19 1 -0.000015390 -0.000165263 -0.000066007 20 1 0.000087731 0.000039430 -0.000156670 21 6 -0.000331839 -0.000218826 0.000273652 22 1 0.000212634 0.000656547 0.001055485 23 1 -0.000196782 -0.000262299 0.000127696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554046 RMS 0.000786360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169348 RMS 0.000306672 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 19 21 23 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06339 0.00026 0.00264 0.00441 0.00753 Eigenvalues --- 0.00899 0.01127 0.01375 0.01524 0.01786 Eigenvalues --- 0.01877 0.02168 0.02207 0.02499 0.02529 Eigenvalues --- 0.02714 0.02956 0.03174 0.03279 0.03461 Eigenvalues --- 0.03663 0.03910 0.04106 0.04161 0.04207 Eigenvalues --- 0.04498 0.05216 0.05499 0.05666 0.06521 Eigenvalues --- 0.06908 0.07389 0.07828 0.09240 0.09419 Eigenvalues --- 0.10098 0.11599 0.13057 0.13743 0.18450 Eigenvalues --- 0.27475 0.30281 0.32552 0.36129 0.38042 Eigenvalues --- 0.38558 0.39580 0.39866 0.40284 0.40465 Eigenvalues --- 0.40972 0.41580 0.41839 0.42007 0.43327 Eigenvalues --- 0.50433 0.54984 0.64535 0.65792 0.70692 Eigenvalues --- 0.80371 1.61300 1.62587 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D52 1 -0.46160 -0.40094 0.18544 -0.17469 -0.17083 D53 D36 D38 D51 D7 1 -0.16769 0.15409 0.15212 -0.15060 0.14856 RFO step: Lambda0=3.055080378D-05 Lambda=-5.65287782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02416700 RMS(Int)= 0.00042868 Iteration 2 RMS(Cart)= 0.00046299 RMS(Int)= 0.00020740 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00217 0.00000 0.00039 0.00054 2.64209 R2 2.63859 0.00001 0.00000 -0.00590 -0.00599 2.63260 R3 2.07800 -0.00015 0.00000 -0.00027 -0.00027 2.07773 R4 4.92208 0.00004 0.00000 0.05902 0.05912 4.98120 R5 2.63329 0.00051 0.00000 0.00226 0.00237 2.63566 R6 2.07798 -0.00005 0.00000 -0.00047 -0.00047 2.07751 R7 5.01338 -0.00002 0.00000 -0.03081 -0.03087 4.98250 R8 2.08248 0.00001 0.00000 0.00057 0.00057 2.08305 R9 4.13160 -0.00062 0.00000 -0.04340 -0.04379 4.08781 R10 2.81385 -0.00023 0.00000 0.00157 0.00151 2.81536 R11 2.08383 -0.00002 0.00000 -0.00125 -0.00125 2.08258 R12 4.05049 -0.00035 0.00000 0.07577 0.07573 4.12622 R13 2.81718 0.00006 0.00000 -0.00249 -0.00240 2.81479 R14 2.80998 -0.00018 0.00000 0.00407 0.00368 2.81366 R15 2.66837 -0.00134 0.00000 -0.00329 -0.00330 2.66507 R16 2.30661 0.00009 0.00000 -0.00032 -0.00032 2.30629 R17 4.54770 0.00019 0.00000 0.02404 0.02435 4.57204 R18 2.66884 -0.00109 0.00000 -0.00715 -0.00746 2.66138 R19 2.06394 -0.00007 0.00000 0.00104 0.00104 2.06498 R20 2.81517 -0.00027 0.00000 -0.00449 -0.00436 2.81081 R21 2.06607 -0.00004 0.00000 -0.00233 -0.00233 2.06374 R22 2.66404 -0.00165 0.00000 -0.00018 0.00002 2.66405 R23 2.30667 -0.00035 0.00000 -0.00027 -0.00027 2.30640 R24 2.12416 -0.00009 0.00000 0.00000 0.00000 2.12416 R25 2.12836 -0.00009 0.00000 -0.00030 -0.00030 2.12806 R26 2.87885 -0.00149 0.00000 -0.00900 -0.00896 2.86989 R27 2.12418 0.00007 0.00000 0.00000 0.00026 2.12444 R28 2.12827 -0.00007 0.00000 0.00012 0.00012 2.12839 A1 2.05984 0.00018 0.00000 0.00220 0.00222 2.06206 A2 2.10045 -0.00005 0.00000 0.00168 0.00172 2.10217 A3 1.58154 0.00014 0.00000 -0.01255 -0.01272 1.56883 A4 2.10712 -0.00009 0.00000 -0.00042 -0.00068 2.10645 A5 1.99526 0.00021 0.00000 0.02159 0.02186 2.01712 A6 2.06426 -0.00020 0.00000 -0.00560 -0.00563 2.05862 A7 2.09622 0.00015 0.00000 0.00697 0.00699 2.10321 A8 1.56502 0.00007 0.00000 0.01158 0.01150 1.57652 A9 2.11000 0.00005 0.00000 -0.00101 -0.00102 2.10898 A10 2.03167 0.00002 0.00000 -0.00890 -0.00880 2.02287 A11 2.10095 -0.00004 0.00000 0.00181 0.00167 2.10261 A12 2.09180 0.00005 0.00000 -0.00445 -0.00449 2.08732 A13 1.70938 -0.00015 0.00000 -0.00896 -0.00892 1.70045 A14 2.02503 -0.00007 0.00000 -0.00388 -0.00381 2.02122 A15 1.72066 0.00020 0.00000 0.02403 0.02381 1.74448 A16 2.10207 0.00008 0.00000 0.00103 0.00099 2.10306 A17 2.08780 -0.00006 0.00000 0.00551 0.00545 2.09325 A18 1.70793 -0.00005 0.00000 -0.00758 -0.00734 1.70059 A19 2.01895 -0.00008 0.00000 0.00383 0.00359 2.02254 A20 1.75740 0.00005 0.00000 -0.01741 -0.01769 1.73971 A21 1.90602 -0.00028 0.00000 -0.00235 -0.00251 1.90352 A22 2.35530 0.00010 0.00000 -0.00216 -0.00249 2.35281 A23 1.60137 -0.00001 0.00000 0.01411 0.01350 1.61488 A24 2.02186 0.00018 0.00000 0.00451 0.00499 2.02684 A25 1.61760 -0.00023 0.00000 -0.05969 -0.05961 1.55799 A26 1.50965 0.00016 0.00000 0.03246 0.03301 1.54266 A27 2.30461 0.00019 0.00000 -0.01660 -0.01697 2.28765 A28 1.54192 -0.00007 0.00000 0.02244 0.02257 1.56450 A29 1.37102 0.00006 0.00000 0.00540 0.00550 1.37652 A30 1.76794 0.00006 0.00000 -0.02561 -0.02570 1.74224 A31 1.86980 -0.00006 0.00000 0.00998 0.00971 1.87951 A32 1.53343 0.00021 0.00000 0.02725 0.02737 1.56081 A33 1.86546 -0.00002 0.00000 0.00058 0.00070 1.86617 A34 2.10221 0.00001 0.00000 -0.00225 -0.00220 2.10001 A35 2.20562 -0.00009 0.00000 -0.00628 -0.00649 2.19913 A36 1.59398 -0.00015 0.00000 -0.02086 -0.02088 1.57311 A37 2.27642 0.00018 0.00000 -0.00052 -0.00069 2.27574 A38 1.38025 -0.00014 0.00000 -0.01583 -0.01544 1.36482 A39 1.88077 -0.00008 0.00000 -0.01074 -0.01111 1.86966 A40 1.71553 0.00021 0.00000 0.01096 0.01104 1.72657 A41 1.60680 -0.00023 0.00000 -0.04003 -0.03955 1.56725 A42 1.86789 -0.00012 0.00000 0.00160 0.00148 1.86937 A43 2.18978 0.00006 0.00000 0.01484 0.01414 2.20392 A44 2.09337 0.00014 0.00000 0.00749 0.00721 2.10059 A45 1.90344 -0.00009 0.00000 -0.00019 -0.00038 1.90305 A46 2.34844 0.00072 0.00000 0.00742 0.00734 2.35578 A47 2.03113 -0.00062 0.00000 -0.00672 -0.00680 2.02432 A48 1.88185 0.00051 0.00000 0.00079 0.00049 1.88234 A49 1.92470 0.00003 0.00000 -0.00102 -0.00106 1.92365 A50 1.87093 0.00009 0.00000 0.00255 0.00259 1.87353 A51 1.98425 -0.00009 0.00000 -0.00258 -0.00259 1.98166 A52 1.85489 0.00002 0.00000 -0.00044 -0.00044 1.85444 A53 1.91946 -0.00001 0.00000 0.00104 0.00094 1.92040 A54 1.90440 -0.00003 0.00000 0.00064 0.00075 1.90515 A55 1.97929 -0.00007 0.00000 0.00259 0.00254 1.98183 A56 1.91473 0.00018 0.00000 0.00851 0.00873 1.92346 A57 1.87801 0.00002 0.00000 -0.00761 -0.00769 1.87032 A58 1.93056 -0.00016 0.00000 -0.00633 -0.00674 1.92382 A59 1.90490 -0.00004 0.00000 -0.00158 -0.00145 1.90346 A60 1.85114 0.00009 0.00000 0.00445 0.00466 1.85580 A61 1.87217 -0.00015 0.00000 -0.01836 -0.01905 1.85313 D1 -0.00774 -0.00007 0.00000 0.00777 0.00784 0.00009 D2 2.96480 -0.00006 0.00000 0.01005 0.00997 2.97477 D3 0.85796 -0.00019 0.00000 0.01065 0.01036 0.86833 D4 -2.96084 -0.00024 0.00000 -0.01265 -0.01252 -2.97336 D5 0.01170 -0.00023 0.00000 -0.01037 -0.01038 0.00132 D6 -2.09513 -0.00036 0.00000 -0.00977 -0.00999 -2.10512 D7 -0.88535 0.00009 0.00000 0.00549 0.00585 -0.87950 D8 2.08719 0.00010 0.00000 0.00777 0.00798 2.09517 D9 -0.01964 -0.00003 0.00000 0.00837 0.00837 -0.01126 D10 -2.96359 0.00004 0.00000 0.02163 0.02163 -2.94195 D11 0.60003 0.00022 0.00000 -0.00726 -0.00737 0.59266 D12 -0.01124 0.00021 0.00000 0.04238 0.04231 0.03107 D13 -2.73081 0.00039 0.00000 0.01349 0.01331 -2.71750 D14 0.03691 0.00007 0.00000 -0.01587 -0.01582 0.02109 D15 2.02407 -0.00016 0.00000 -0.03352 -0.03352 1.99054 D16 -2.16073 -0.00004 0.00000 -0.03745 -0.03744 -2.19817 D17 2.20128 0.00015 0.00000 -0.01402 -0.01403 2.18724 D18 -2.09475 -0.00008 0.00000 -0.03167 -0.03174 -2.12649 D19 0.00364 0.00004 0.00000 -0.03560 -0.03566 -0.03202 D20 2.94465 0.00000 0.00000 0.00824 0.00810 2.95275 D21 -0.59253 -0.00019 0.00000 -0.01151 -0.01146 -0.60399 D22 -0.02650 -0.00002 0.00000 0.00514 0.00515 -0.02135 D23 2.71950 -0.00021 0.00000 -0.01461 -0.01441 2.70510 D24 -1.90840 0.00010 0.00000 -0.03187 -0.03181 -1.94020 D25 0.03624 0.00007 0.00000 -0.01493 -0.01515 0.02108 D26 2.26457 -0.00002 0.00000 -0.02873 -0.02879 2.23578 D27 2.21304 -0.00013 0.00000 -0.04395 -0.04383 2.16921 D28 -2.12551 -0.00016 0.00000 -0.02701 -0.02718 -2.15269 D29 0.10283 -0.00025 0.00000 -0.04082 -0.04081 0.06201 D30 1.23697 -0.00008 0.00000 -0.03298 -0.03314 1.20383 D31 -3.09482 -0.00010 0.00000 -0.03951 -0.03978 -3.13460 D32 -0.86862 -0.00014 0.00000 -0.03448 -0.03430 -0.90292 D33 -0.82211 -0.00002 0.00000 -0.03247 -0.03258 -0.85469 D34 1.12929 -0.00003 0.00000 -0.03900 -0.03923 1.09006 D35 -2.92769 -0.00007 0.00000 -0.03397 -0.03375 -2.96144 D36 0.57204 0.00019 0.00000 0.01899 0.01891 0.59095 D37 2.74027 0.00007 0.00000 0.01911 0.01866 2.75893 D38 -1.53650 0.00028 0.00000 0.02463 0.02446 -1.51204 D39 -2.94853 0.00002 0.00000 0.00133 0.00145 -2.94708 D40 -0.78031 -0.00010 0.00000 0.00145 0.00120 -0.77911 D41 1.22611 0.00011 0.00000 0.00697 0.00700 1.23311 D42 -1.14648 -0.00006 0.00000 0.00293 0.00295 -1.14353 D43 1.02174 -0.00018 0.00000 0.00305 0.00270 1.02444 D44 3.02816 0.00002 0.00000 0.00857 0.00850 3.03666 D45 -3.07523 -0.00007 0.00000 -0.03585 -0.03568 -3.11091 D46 -1.13903 -0.00014 0.00000 -0.03273 -0.03286 -1.17189 D47 0.96691 -0.00001 0.00000 -0.03133 -0.03166 0.93525 D48 -1.01379 -0.00016 0.00000 -0.03850 -0.03833 -1.05212 D49 0.92241 -0.00023 0.00000 -0.03538 -0.03550 0.88691 D50 3.02835 -0.00010 0.00000 -0.03398 -0.03430 2.99405 D51 -2.73414 -0.00009 0.00000 0.01521 0.01533 -2.71881 D52 1.53694 -0.00018 0.00000 0.01484 0.01496 1.55190 D53 -0.56916 -0.00015 0.00000 0.01387 0.01383 -0.55533 D54 0.81008 0.00004 0.00000 -0.01168 -0.01174 0.79834 D55 -1.20203 -0.00005 0.00000 -0.01204 -0.01211 -1.21413 D56 2.97506 -0.00002 0.00000 -0.01301 -0.01324 2.96182 D57 -1.00837 0.00010 0.00000 0.00533 0.00519 -1.00318 D58 -3.02048 0.00001 0.00000 0.00497 0.00482 -3.01566 D59 1.15661 0.00004 0.00000 0.00399 0.00369 1.16030 D60 1.82105 -0.00014 0.00000 -0.00303 -0.00312 1.81793 D61 1.96971 -0.00017 0.00000 -0.02659 -0.02672 1.94299 D62 0.01501 -0.00012 0.00000 -0.02730 -0.02721 -0.01220 D63 -2.66939 0.00012 0.00000 -0.01031 -0.01037 -2.67976 D64 -1.32492 -0.00008 0.00000 -0.00458 -0.00455 -1.32947 D65 -1.17626 -0.00011 0.00000 -0.02814 -0.02815 -1.20441 D66 -3.13096 -0.00006 0.00000 -0.02885 -0.02864 3.12359 D67 0.46783 0.00017 0.00000 -0.01186 -0.01180 0.45603 D68 0.18999 0.00012 0.00000 0.05543 0.05546 0.24545 D69 0.33865 0.00009 0.00000 0.03187 0.03185 0.37051 D70 -1.61605 0.00014 0.00000 0.03116 0.03136 -1.58468 D71 1.98274 0.00038 0.00000 0.04815 0.04821 2.03095 D72 -0.01239 0.00013 0.00000 0.03522 0.03516 0.02276 D73 3.13264 0.00009 0.00000 0.03645 0.03630 -3.11424 D74 1.60715 0.00002 0.00000 0.02908 0.02863 1.63578 D75 0.15662 -0.00033 0.00000 -0.05562 -0.05576 0.10086 D76 -1.75147 -0.00004 0.00000 -0.05120 -0.05096 -1.80242 D77 2.51161 -0.00023 0.00000 -0.05915 -0.05833 2.45328 D78 -0.01945 -0.00002 0.00000 0.00825 0.00827 -0.01118 D79 -0.51540 0.00004 0.00000 0.02621 0.02610 -0.48930 D80 -2.34555 -0.00012 0.00000 0.01753 0.01758 -2.32797 D81 1.33355 -0.00031 0.00000 -0.02840 -0.02869 1.30486 D82 0.43115 0.00012 0.00000 0.02380 0.02388 0.45503 D83 -0.06480 0.00017 0.00000 0.04176 0.04172 -0.02309 D84 -1.89495 0.00002 0.00000 0.03308 0.03319 -1.86176 D85 1.78415 -0.00017 0.00000 -0.01285 -0.01308 1.77107 D86 2.31477 0.00015 0.00000 -0.00063 -0.00076 2.31401 D87 1.81882 0.00021 0.00000 0.01732 0.01708 1.83590 D88 -0.01132 0.00006 0.00000 0.00865 0.00855 -0.00278 D89 -2.61541 -0.00013 0.00000 -0.03729 -0.03772 -2.65313 D90 -1.31910 -0.00007 0.00000 -0.01739 -0.01721 -1.33630 D91 -1.81505 -0.00001 0.00000 0.00057 0.00063 -1.81442 D92 2.63799 -0.00016 0.00000 -0.00810 -0.00790 2.63009 D93 0.03391 -0.00035 0.00000 -0.05404 -0.05416 -0.02026 D94 -1.86369 0.00025 0.00000 0.04136 0.04157 -1.82213 D95 1.25592 0.00048 0.00000 0.07208 0.07214 1.32807 D96 -1.94245 0.00007 0.00000 0.01961 0.02009 -1.92236 D97 1.17717 0.00029 0.00000 0.05033 0.05067 1.22783 D98 0.00414 0.00003 0.00000 0.01268 0.01276 0.01690 D99 3.12375 0.00025 0.00000 0.04339 0.04334 -3.11609 D100 2.64367 0.00018 0.00000 0.05842 0.05843 2.70210 D101 -0.51990 0.00041 0.00000 0.08914 0.08901 -0.43089 D102 0.00528 -0.00010 0.00000 -0.02969 -0.02976 -0.02449 D103 -3.11884 -0.00030 0.00000 -0.05430 -0.05401 3.11034 D104 -0.00338 -0.00001 0.00000 -0.01915 -0.01904 -0.02242 D105 -2.16298 -0.00008 0.00000 -0.02739 -0.02722 -2.19020 D106 2.08993 -0.00006 0.00000 -0.02822 -0.02815 2.06177 D107 2.16443 -0.00005 0.00000 -0.02158 -0.02161 2.14283 D108 0.00483 -0.00012 0.00000 -0.02983 -0.02978 -0.02495 D109 -2.02545 -0.00010 0.00000 -0.03066 -0.03072 -2.05617 D110 -2.09056 -0.00005 0.00000 -0.02116 -0.02118 -2.11174 D111 2.03302 -0.00011 0.00000 -0.02940 -0.02935 2.00367 D112 0.00274 -0.00010 0.00000 -0.03024 -0.03029 -0.02755 D113 -0.80636 0.00041 0.00000 0.04613 0.04600 -0.76036 D114 1.38997 0.00034 0.00000 0.05108 0.05074 1.44070 D115 -2.82985 0.00025 0.00000 0.04844 0.04814 -2.78171 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.105246 0.001800 NO RMS Displacement 0.024298 0.001200 NO Predicted change in Energy=-3.051809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209919 -0.808340 0.705424 2 6 0 -2.211657 -0.819544 -0.692662 3 6 0 -1.338891 0.043964 -1.354412 4 6 0 -1.338212 0.063156 1.354565 5 1 0 -2.759916 -1.575352 1.269400 6 1 0 -2.763658 -1.594212 -1.243846 7 1 0 -1.174498 -0.051433 -2.440204 8 1 0 -1.165721 -0.023535 2.439578 9 6 0 1.476562 -0.088918 -1.129077 10 6 0 0.415254 -1.045076 -0.709208 11 6 0 0.413652 -1.063305 0.699013 12 6 0 1.474485 -0.123257 1.149963 13 8 0 2.081528 0.461396 0.019877 14 1 0 0.128354 -1.872621 -1.362613 15 1 0 0.109659 -1.898135 1.334066 16 8 0 1.913901 0.225939 2.233742 17 8 0 1.913278 0.294332 -2.202328 18 6 0 -1.024671 1.387924 0.750120 19 1 0 -0.031193 1.759368 1.122321 20 1 0 -1.794984 2.118795 1.125075 21 6 0 -1.041757 1.381099 -0.768449 22 1 0 -0.067617 1.773189 -1.169882 23 1 0 -1.840746 2.087573 -1.130462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398132 0.000000 3 C 2.393332 1.394734 0.000000 4 C 1.393112 2.394411 2.709045 0.000000 5 H 1.099488 2.172906 3.394980 2.170991 0.000000 6 H 2.173448 1.099372 2.173893 3.395660 2.513320 7 H 3.397054 2.172463 1.102301 3.800026 4.312428 8 H 2.171074 3.396844 3.798540 1.102054 2.513745 9 C 4.180084 3.785134 2.827580 3.756934 5.090179 10 C 2.991447 2.636627 2.163174 2.926086 3.778595 11 C 2.635939 2.981348 2.917878 2.183504 3.264823 12 C 3.773829 4.179442 3.770271 2.826283 4.478057 13 O 4.527551 4.536514 3.709742 3.692507 5.399003 14 H 3.298028 2.652067 2.413747 3.644324 3.918924 15 H 2.638804 3.264889 3.619111 2.437912 2.888396 16 O 4.517895 5.164989 4.846506 3.372786 5.100899 17 O 5.164461 4.531545 3.370199 4.824636 6.114520 18 C 2.496074 2.891967 2.516747 1.489521 3.473000 19 H 3.393196 3.833977 3.284341 2.153921 4.311372 20 H 2.986034 3.480176 3.265089 2.118245 3.820818 21 C 2.886268 2.493439 1.489822 2.516356 3.980641 22 H 3.843244 3.398075 2.154160 3.303249 4.940779 23 H 3.448634 2.963203 2.116211 3.244405 4.474509 6 7 8 9 10 6 H 0.000000 7 H 2.517314 0.000000 8 H 4.311386 4.879870 0.000000 9 C 4.500950 2.957799 4.440860 0.000000 10 C 3.269995 2.551662 3.668499 1.488927 0.000000 11 C 3.761897 3.660709 2.570041 2.328330 1.408341 12 C 5.084869 4.462238 2.940024 2.279299 2.329858 13 O 5.412795 4.112991 4.078571 1.410292 2.361672 14 H 2.907809 2.485025 4.421584 2.248066 1.092739 15 H 3.872203 4.393686 2.522475 3.347950 2.235189 16 O 6.106237 5.609002 3.096559 3.405723 3.538697 17 O 5.134103 3.116167 5.579298 1.220438 2.503497 18 C 3.986617 3.503193 2.205987 3.459568 3.181590 19 H 4.930682 4.156650 2.490194 3.279982 3.379161 20 H 4.509606 4.219729 2.591036 4.545131 4.273152 21 C 3.470363 2.205568 3.504255 2.938186 2.830674 22 H 4.314337 2.483576 4.178786 2.419420 2.896205 23 H 3.797389 2.595122 4.202098 3.967575 3.883360 11 12 13 14 15 11 C 0.000000 12 C 1.487418 0.000000 13 O 2.359608 1.409757 0.000000 14 H 2.233090 3.344455 3.342723 0.000000 15 H 1.092083 2.246517 3.344062 2.696865 0.000000 16 O 2.503655 1.220492 2.232652 4.530552 2.928549 17 O 3.536925 3.406578 2.234818 2.930317 4.534979 18 C 2.842518 2.947766 3.322677 4.052686 3.525037 19 H 2.888696 2.410831 2.713615 4.403601 3.666335 20 H 3.896840 3.964448 4.358415 5.081262 4.450514 21 C 3.201058 3.503551 3.349959 3.508402 4.061983 22 H 3.430756 3.369906 2.784807 3.656156 4.447449 23 H 4.284545 4.591173 4.399087 4.428813 5.075811 16 17 18 19 20 16 O 0.000000 17 O 4.436597 0.000000 18 C 3.490924 4.306325 0.000000 19 H 2.714783 4.120751 1.124057 0.000000 20 H 4.309045 5.305797 1.126120 1.800043 0.000000 21 C 4.368462 3.459668 1.518681 2.177003 2.167252 22 H 4.231435 2.678975 2.179630 2.292534 2.893107 23 H 5.374098 4.296197 2.166120 2.908133 2.256218 21 22 23 21 C 0.000000 22 H 1.124203 0.000000 23 H 1.126296 1.801216 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 -2.296679 0.737901 0.646390 2 6 0 -2.314979 -0.659698 0.680378 3 6 0 -1.386796 -1.344885 -0.103381 4 6 0 -1.354210 1.363219 -0.166931 5 1 0 -2.896829 1.320455 1.360060 6 1 0 -2.930244 -1.191932 1.419834 7 1 0 -1.242320 -2.430456 0.022036 8 1 0 -1.176595 2.447792 -0.085215 9 6 0 1.412853 -1.145361 0.239203 10 6 0 0.286944 -0.698534 1.104984 11 6 0 0.299798 0.709739 1.099920 12 6 0 1.433803 1.133839 0.235869 13 8 0 2.070651 -0.012140 -0.282368 14 1 0 -0.069154 -1.334699 1.918967 15 1 0 -0.059410 1.362072 1.898717 16 8 0 1.910567 2.207012 -0.096693 17 8 0 1.865255 -2.229351 -0.092107 18 6 0 -0.948021 0.732956 -1.453963 19 1 0 0.074865 1.088787 -1.754951 20 1 0 -1.656484 1.102927 -2.247277 21 6 0 -0.982646 -0.785025 -1.423528 22 1 0 0.013825 -1.202837 -1.733869 23 1 0 -1.729836 -1.151171 -2.182599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201284 0.8811590 0.6759860 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 470.6201708731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008285 -0.001083 -0.005832 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503769577151E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010841 0.000101349 -0.000382281 2 6 0.000683072 0.000771071 0.000275046 3 6 -0.001702887 -0.000088180 -0.000488337 4 6 -0.000366918 -0.000287261 0.000301297 5 1 -0.000036968 -0.000108708 -0.000170889 6 1 0.000131591 -0.000052103 0.000153462 7 1 -0.000058088 -0.000011337 -0.000029437 8 1 -0.000017280 0.000042332 0.000111140 9 6 0.000374510 0.000376177 0.000273602 10 6 0.001042314 -0.000795948 -0.000126411 11 6 0.000386757 0.000181236 0.000762239 12 6 0.000480083 0.000154314 -0.000084372 13 8 -0.000246061 -0.000536094 -0.001010467 14 1 -0.000060297 -0.000070835 -0.000027134 15 1 -0.000401442 -0.000048641 -0.000047938 16 8 -0.000322384 0.000067408 0.000353039 17 8 -0.000015220 0.000101015 0.000036376 18 6 0.000259475 -0.000180565 0.002025978 19 1 0.000081372 0.000092580 0.000182120 20 1 -0.000097000 0.000024475 0.000193840 21 6 -0.000129211 0.000053819 -0.002238749 22 1 -0.000055774 0.000018044 0.000220043 23 1 0.000059514 0.000195852 -0.000282168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238749 RMS 0.000528383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002226291 RMS 0.000218552 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 19 21 22 23 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05501 0.00079 0.00293 0.00566 0.00717 Eigenvalues --- 0.00847 0.01168 0.01404 0.01535 0.01768 Eigenvalues --- 0.01880 0.02158 0.02191 0.02480 0.02533 Eigenvalues --- 0.02692 0.02948 0.03149 0.03271 0.03461 Eigenvalues --- 0.03660 0.03912 0.04087 0.04143 0.04179 Eigenvalues --- 0.04500 0.05216 0.05495 0.05654 0.06506 Eigenvalues --- 0.06901 0.07385 0.07839 0.09199 0.09451 Eigenvalues --- 0.10112 0.11599 0.13043 0.13891 0.18404 Eigenvalues --- 0.27614 0.30289 0.32644 0.36227 0.38023 Eigenvalues --- 0.38624 0.39579 0.39867 0.40286 0.40465 Eigenvalues --- 0.41010 0.41576 0.41836 0.42019 0.43327 Eigenvalues --- 0.50464 0.54995 0.64592 0.66293 0.70690 Eigenvalues --- 0.80647 1.61313 1.62602 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D53 1 -0.47037 -0.40677 0.17797 -0.17266 -0.15418 D36 D52 D38 D37 D7 1 0.15385 -0.15335 0.15113 0.14724 0.14384 RFO step: Lambda0=1.383530685D-05 Lambda=-1.46960270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02220963 RMS(Int)= 0.00029862 Iteration 2 RMS(Cart)= 0.00032704 RMS(Int)= 0.00013997 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64209 -0.00010 0.00000 -0.00407 -0.00383 2.63825 R2 2.63260 -0.00002 0.00000 0.00258 0.00279 2.63539 R3 2.07773 0.00001 0.00000 -0.00021 -0.00021 2.07752 R4 4.98120 0.00004 0.00000 0.00139 0.00134 4.98255 R5 2.63566 -0.00050 0.00000 -0.00248 -0.00223 2.63343 R6 2.07751 -0.00011 0.00000 0.00029 0.00029 2.07780 R7 4.98250 0.00013 0.00000 -0.01006 -0.01017 4.97234 R8 2.08305 0.00002 0.00000 -0.00032 -0.00032 2.08273 R9 4.08781 0.00072 0.00000 0.02959 0.02934 4.11714 R10 2.81536 0.00011 0.00000 0.00033 0.00033 2.81568 R11 2.08258 0.00010 0.00000 0.00042 0.00042 2.08300 R12 4.12622 0.00016 0.00000 -0.03244 -0.03255 4.09367 R13 2.81479 -0.00010 0.00000 0.00050 0.00051 2.81529 R14 2.81366 0.00010 0.00000 -0.00258 -0.00269 2.81097 R15 2.66507 -0.00055 0.00000 -0.00192 -0.00182 2.66324 R16 2.30629 -0.00001 0.00000 0.00020 0.00020 2.30649 R17 4.57204 0.00029 0.00000 0.00428 0.00450 4.57655 R18 2.66138 0.00043 0.00000 0.00311 0.00284 2.66421 R19 2.06498 0.00009 0.00000 -0.00062 -0.00062 2.06436 R20 2.81081 0.00006 0.00000 0.00274 0.00267 2.81348 R21 2.06374 0.00012 0.00000 0.00129 0.00129 2.06503 R22 2.66405 0.00050 0.00000 -0.00161 -0.00159 2.66246 R23 2.30640 0.00022 0.00000 0.00007 0.00007 2.30647 R24 2.12416 0.00016 0.00000 -0.00030 -0.00030 2.12386 R25 2.12806 0.00015 0.00000 0.00016 0.00016 2.12822 R26 2.86989 0.00223 0.00000 0.00565 0.00561 2.87550 R27 2.12444 -0.00002 0.00000 -0.00082 -0.00061 2.12383 R28 2.12839 0.00017 0.00000 -0.00028 -0.00028 2.12811 A1 2.06206 0.00031 0.00000 -0.00150 -0.00158 2.06048 A2 2.10217 -0.00009 0.00000 -0.00077 -0.00078 2.10139 A3 1.56883 0.00005 0.00000 0.00479 0.00458 1.57341 A4 2.10645 -0.00022 0.00000 0.00258 0.00267 2.10911 A5 2.01712 0.00000 0.00000 0.00900 0.00917 2.02629 A6 2.05862 0.00042 0.00000 0.00556 0.00544 2.06406 A7 2.10321 -0.00021 0.00000 -0.00314 -0.00312 2.10009 A8 1.57652 0.00005 0.00000 -0.00296 -0.00316 1.57336 A9 2.10898 -0.00021 0.00000 -0.00209 -0.00200 2.10698 A10 2.02287 -0.00005 0.00000 -0.00651 -0.00639 2.01649 A11 2.10261 0.00020 0.00000 0.00106 0.00107 2.10368 A12 2.08732 -0.00013 0.00000 0.00360 0.00355 2.09087 A13 1.70045 0.00008 0.00000 0.00475 0.00486 1.70532 A14 2.02122 -0.00001 0.00000 0.00105 0.00102 2.02225 A15 1.74448 -0.00013 0.00000 -0.00302 -0.00329 1.74119 A16 2.10306 0.00028 0.00000 0.00026 0.00015 2.10321 A17 2.09325 -0.00019 0.00000 -0.00603 -0.00601 2.08724 A18 1.70059 0.00008 0.00000 0.00153 0.00169 1.70228 A19 2.02254 -0.00009 0.00000 -0.00101 -0.00106 2.02148 A20 1.73971 -0.00004 0.00000 0.00349 0.00324 1.74296 A21 1.90352 -0.00012 0.00000 -0.00111 -0.00127 1.90225 A22 2.35281 0.00013 0.00000 0.00213 0.00214 2.35495 A23 1.61488 0.00000 0.00000 -0.00315 -0.00368 1.61120 A24 2.02684 -0.00001 0.00000 -0.00102 -0.00087 2.02598 A25 1.55799 0.00008 0.00000 -0.03575 -0.03553 1.52246 A26 1.54266 -0.00004 0.00000 0.02942 0.02960 1.57226 A27 2.28765 -0.00015 0.00000 -0.00452 -0.00480 2.28285 A28 1.56450 -0.00009 0.00000 0.00762 0.00753 1.57203 A29 1.37652 0.00010 0.00000 -0.01557 -0.01543 1.36110 A30 1.74224 0.00000 0.00000 -0.00939 -0.00936 1.73288 A31 1.87951 -0.00003 0.00000 -0.00634 -0.00659 1.87292 A32 1.56081 -0.00006 0.00000 0.00160 0.00169 1.56250 A33 1.86617 0.00009 0.00000 0.00246 0.00257 1.86874 A34 2.10001 0.00002 0.00000 0.00386 0.00378 2.10380 A35 2.19913 -0.00006 0.00000 0.00055 0.00048 2.19962 A36 1.57311 -0.00002 0.00000 -0.00870 -0.00880 1.56431 A37 2.27574 -0.00001 0.00000 0.01577 0.01557 2.29130 A38 1.36482 -0.00005 0.00000 0.00909 0.00922 1.37404 A39 1.86966 0.00019 0.00000 0.00786 0.00760 1.87727 A40 1.72657 0.00004 0.00000 0.01868 0.01878 1.74535 A41 1.56725 -0.00020 0.00000 -0.00567 -0.00562 1.56163 A42 1.86937 -0.00005 0.00000 -0.00343 -0.00335 1.86602 A43 2.20392 -0.00015 0.00000 -0.00652 -0.00655 2.19738 A44 2.10059 0.00022 0.00000 0.00083 0.00062 2.10121 A45 1.90305 -0.00030 0.00000 0.00012 -0.00002 1.90304 A46 2.35578 -0.00023 0.00000 -0.00279 -0.00273 2.35305 A47 2.02432 0.00053 0.00000 0.00272 0.00278 2.02710 A48 1.88234 0.00039 0.00000 0.00217 0.00223 1.88457 A49 1.92365 -0.00003 0.00000 0.00223 0.00223 1.92588 A50 1.87353 -0.00001 0.00000 -0.00145 -0.00132 1.87221 A51 1.98166 -0.00017 0.00000 0.00001 -0.00020 1.98146 A52 1.85444 -0.00007 0.00000 0.00105 0.00102 1.85546 A53 1.92040 0.00020 0.00000 -0.00098 -0.00094 1.91946 A54 1.90515 0.00008 0.00000 -0.00083 -0.00075 1.90440 A55 1.98183 -0.00017 0.00000 0.00017 0.00009 1.98192 A56 1.92346 0.00014 0.00000 0.00229 0.00216 1.92562 A57 1.87032 -0.00001 0.00000 0.00343 0.00346 1.87378 A58 1.92382 -0.00008 0.00000 -0.00535 -0.00529 1.91853 A59 1.90346 0.00015 0.00000 0.00139 0.00142 1.90488 A60 1.85580 -0.00003 0.00000 -0.00179 -0.00172 1.85408 A61 1.85313 0.00006 0.00000 0.01417 0.01371 1.86683 D1 0.00009 -0.00009 0.00000 -0.00666 -0.00663 -0.00654 D2 2.97477 -0.00007 0.00000 -0.00467 -0.00470 2.97007 D3 0.86833 0.00003 0.00000 0.00639 0.00628 0.87461 D4 -2.97336 -0.00006 0.00000 -0.00899 -0.00892 -2.98228 D5 0.00132 -0.00004 0.00000 -0.00700 -0.00699 -0.00567 D6 -2.10512 0.00006 0.00000 0.00406 0.00400 -2.10113 D7 -0.87950 -0.00005 0.00000 0.00486 0.00502 -0.87448 D8 2.09517 -0.00003 0.00000 0.00685 0.00695 2.10213 D9 -0.01126 0.00007 0.00000 0.01791 0.01793 0.00667 D10 -2.94195 0.00006 0.00000 -0.00719 -0.00717 -2.94912 D11 0.59266 0.00007 0.00000 0.01287 0.01275 0.60541 D12 0.03107 0.00004 0.00000 -0.00520 -0.00521 0.02585 D13 -2.71750 0.00005 0.00000 0.01486 0.01470 -2.70280 D14 0.02109 -0.00013 0.00000 -0.03360 -0.03353 -0.01245 D15 1.99054 -0.00022 0.00000 -0.04062 -0.04078 1.94977 D16 -2.19817 0.00002 0.00000 -0.02772 -0.02760 -2.22577 D17 2.18724 -0.00020 0.00000 -0.02884 -0.02873 2.15851 D18 -2.12649 -0.00029 0.00000 -0.03585 -0.03597 -2.16246 D19 -0.03202 -0.00005 0.00000 -0.02296 -0.02279 -0.05481 D20 2.95275 -0.00007 0.00000 -0.00132 -0.00133 2.95143 D21 -0.60399 0.00009 0.00000 0.01461 0.01476 -0.58923 D22 -0.02135 -0.00009 0.00000 -0.00321 -0.00316 -0.02450 D23 2.70510 0.00006 0.00000 0.01272 0.01292 2.71802 D24 -1.94020 -0.00011 0.00000 -0.04250 -0.04243 -1.98264 D25 0.02108 -0.00013 0.00000 -0.03355 -0.03355 -0.01247 D26 2.23578 -0.00018 0.00000 -0.03247 -0.03258 2.20321 D27 2.16921 0.00011 0.00000 -0.03486 -0.03483 2.13438 D28 -2.15269 0.00009 0.00000 -0.02591 -0.02595 -2.17863 D29 0.06201 0.00004 0.00000 -0.02483 -0.02497 0.03704 D30 1.20383 0.00004 0.00000 -0.02837 -0.02842 1.17542 D31 -3.13460 0.00013 0.00000 -0.03150 -0.03139 3.11719 D32 -0.90292 0.00004 0.00000 -0.03177 -0.03175 -0.93467 D33 -0.85469 0.00007 0.00000 -0.03002 -0.02999 -0.88468 D34 1.09006 0.00015 0.00000 -0.03315 -0.03297 1.05710 D35 -2.96144 0.00006 0.00000 -0.03341 -0.03332 -2.99477 D36 0.59095 -0.00020 0.00000 -0.03045 -0.03052 0.56043 D37 2.75893 -0.00032 0.00000 -0.03561 -0.03575 2.72317 D38 -1.51204 -0.00028 0.00000 -0.03465 -0.03475 -1.54679 D39 -2.94708 0.00000 0.00000 -0.01527 -0.01519 -2.96227 D40 -0.77911 -0.00012 0.00000 -0.02043 -0.02042 -0.79953 D41 1.23311 -0.00008 0.00000 -0.01947 -0.01942 1.21369 D42 -1.14353 0.00001 0.00000 -0.01112 -0.01107 -1.15460 D43 1.02444 -0.00011 0.00000 -0.01628 -0.01630 1.00814 D44 3.03666 -0.00007 0.00000 -0.01533 -0.01530 3.02136 D45 -3.11091 -0.00015 0.00000 -0.03282 -0.03296 3.13932 D46 -1.17189 -0.00014 0.00000 -0.02698 -0.02681 -1.19870 D47 0.93525 0.00004 0.00000 -0.02549 -0.02552 0.90973 D48 -1.05212 -0.00023 0.00000 -0.03264 -0.03283 -1.08495 D49 0.88691 -0.00022 0.00000 -0.02680 -0.02669 0.86022 D50 2.99405 -0.00004 0.00000 -0.02531 -0.02540 2.96865 D51 -2.71881 0.00004 0.00000 -0.02770 -0.02757 -2.74638 D52 1.55190 0.00014 0.00000 -0.02930 -0.02920 1.52269 D53 -0.55533 0.00016 0.00000 -0.02726 -0.02723 -0.58256 D54 0.79834 -0.00002 0.00000 -0.00887 -0.00889 0.78946 D55 -1.21413 0.00007 0.00000 -0.01047 -0.01052 -1.22465 D56 2.96182 0.00009 0.00000 -0.00844 -0.00855 2.95328 D57 -1.00318 -0.00007 0.00000 -0.01222 -0.01227 -1.01545 D58 -3.01566 0.00002 0.00000 -0.01382 -0.01390 -3.02956 D59 1.16030 0.00004 0.00000 -0.01178 -0.01193 1.14837 D60 1.81793 -0.00003 0.00000 0.01174 0.01160 1.82953 D61 1.94299 0.00009 0.00000 -0.00902 -0.00918 1.93381 D62 -0.01220 0.00009 0.00000 0.00086 0.00092 -0.01128 D63 -2.67976 0.00002 0.00000 -0.01191 -0.01201 -2.69177 D64 -1.32947 -0.00006 0.00000 0.01228 0.01224 -1.31723 D65 -1.20441 0.00007 0.00000 -0.00848 -0.00855 -1.21296 D66 3.12359 0.00007 0.00000 0.00140 0.00156 3.12515 D67 0.45603 0.00000 0.00000 -0.01137 -0.01138 0.44465 D68 0.24545 -0.00011 0.00000 0.05074 0.05052 0.29597 D69 0.37051 0.00001 0.00000 0.02997 0.02974 0.40025 D70 -1.58468 0.00002 0.00000 0.03986 0.03984 -1.54484 D71 2.03095 -0.00005 0.00000 0.02708 0.02691 2.05786 D72 0.02276 -0.00007 0.00000 -0.00589 -0.00594 0.01683 D73 -3.11424 -0.00005 0.00000 -0.00633 -0.00645 -3.12069 D74 1.63578 -0.00004 0.00000 -0.02158 -0.02203 1.61374 D75 0.10086 -0.00011 0.00000 -0.05149 -0.05164 0.04922 D76 -1.80242 0.00001 0.00000 -0.04886 -0.04922 -1.85164 D77 2.45328 0.00002 0.00000 -0.04837 -0.04821 2.40507 D78 -0.01118 0.00007 0.00000 0.01781 0.01779 0.00660 D79 -0.48930 0.00020 0.00000 0.02808 0.02837 -0.46093 D80 -2.32797 0.00010 0.00000 0.00535 0.00554 -2.32243 D81 1.30486 0.00002 0.00000 0.02385 0.02395 1.32881 D82 0.45503 -0.00014 0.00000 0.02890 0.02862 0.48365 D83 -0.02309 0.00000 0.00000 0.03917 0.03920 0.01612 D84 -1.86176 -0.00010 0.00000 0.01643 0.01637 -1.84539 D85 1.77107 -0.00019 0.00000 0.03494 0.03478 1.80586 D86 2.31401 -0.00011 0.00000 0.01674 0.01645 2.33047 D87 1.83590 0.00003 0.00000 0.02701 0.02704 1.86293 D88 -0.00278 -0.00007 0.00000 0.00428 0.00421 0.00143 D89 -2.65313 -0.00016 0.00000 0.02279 0.02262 -2.63051 D90 -1.33630 0.00000 0.00000 0.03166 0.03151 -1.30479 D91 -1.81442 0.00013 0.00000 0.04193 0.04210 -1.77232 D92 2.63009 0.00003 0.00000 0.01920 0.01927 2.64936 D93 -0.02026 -0.00006 0.00000 0.03771 0.03768 0.01742 D94 -1.82213 0.00011 0.00000 -0.00111 -0.00074 -1.82286 D95 1.32807 0.00003 0.00000 -0.00863 -0.00842 1.31965 D96 -1.92236 -0.00018 0.00000 -0.02293 -0.02271 -1.94507 D97 1.22783 -0.00026 0.00000 -0.03045 -0.03039 1.19745 D98 0.01690 0.00003 0.00000 -0.00809 -0.00803 0.00887 D99 -3.11609 -0.00005 0.00000 -0.01561 -0.01571 -3.13180 D100 2.70210 -0.00001 0.00000 -0.02766 -0.02755 2.67455 D101 -0.43089 -0.00009 0.00000 -0.03518 -0.03523 -0.46612 D102 -0.02449 0.00002 0.00000 0.00855 0.00855 -0.01594 D103 3.11034 0.00008 0.00000 0.01443 0.01459 3.12492 D104 -0.02242 0.00003 0.00000 0.03410 0.03415 0.01174 D105 -2.19020 0.00003 0.00000 0.03512 0.03535 -2.15485 D106 2.06177 0.00002 0.00000 0.03951 0.03959 2.10136 D107 2.14283 0.00002 0.00000 0.03628 0.03621 2.17904 D108 -0.02495 0.00002 0.00000 0.03730 0.03741 0.01245 D109 -2.05617 0.00001 0.00000 0.04169 0.04165 -2.01452 D110 -2.11174 0.00010 0.00000 0.03651 0.03648 -2.07526 D111 2.00367 0.00010 0.00000 0.03753 0.03767 2.04134 D112 -0.02755 0.00009 0.00000 0.04192 0.04192 0.01437 D113 -0.76036 0.00001 0.00000 0.03093 0.03095 -0.72941 D114 1.44070 -0.00017 0.00000 0.02892 0.02880 1.46950 D115 -2.78171 -0.00004 0.00000 0.02672 0.02673 -2.75498 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.112044 0.001800 NO RMS Displacement 0.022204 0.001200 NO Predicted change in Energy=-7.249905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210892 -0.817310 0.694636 2 6 0 -2.206849 -0.812434 -0.701454 3 6 0 -1.339046 0.059800 -1.355755 4 6 0 -1.338906 0.046956 1.356123 5 1 0 -2.766342 -1.588909 1.246669 6 1 0 -2.755197 -1.583970 -1.260918 7 1 0 -1.172211 -0.026316 -2.441779 8 1 0 -1.174840 -0.046866 2.442078 9 6 0 1.477019 -0.119454 -1.148353 10 6 0 0.412925 -1.057885 -0.701458 11 6 0 0.415802 -1.045803 0.708329 12 6 0 1.482155 -0.096768 1.131219 13 8 0 2.090702 0.451235 -0.015255 14 1 0 0.106340 -1.892395 -1.336252 15 1 0 0.125756 -1.876133 1.356835 16 8 0 1.917255 0.285230 2.205678 17 8 0 1.911412 0.238573 -2.231332 18 6 0 -1.039571 1.382437 0.767596 19 1 0 -0.060118 1.771051 1.158483 20 1 0 -1.831343 2.094461 1.134282 21 6 0 -1.030892 1.387594 -0.754019 22 1 0 -0.041966 1.766676 -1.130089 23 1 0 -1.807958 2.113236 -1.125266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396104 0.000000 3 C 2.394481 1.393551 0.000000 4 C 1.394590 2.392802 2.711909 0.000000 5 H 1.099377 2.170513 3.395295 2.173847 0.000000 6 H 2.169845 1.099524 2.171741 3.393333 2.507617 7 H 3.397297 2.171909 1.102133 3.802265 4.311334 8 H 2.172681 3.396017 3.802878 1.102279 2.517891 9 C 4.181423 3.775026 2.829376 3.772204 5.089356 10 C 2.981840 2.631247 2.178699 2.919456 3.766288 11 C 2.636649 2.986678 2.926140 2.166278 3.272739 12 C 3.787925 4.180863 3.764137 2.833658 4.504391 13 O 4.540580 4.531741 3.703152 3.715687 5.417151 14 H 3.263415 2.630613 2.429112 3.619213 3.875034 15 H 2.649441 3.287712 3.640278 2.417334 2.908413 16 O 4.532156 5.163769 4.830954 3.373589 5.134995 17 O 5.164259 4.517213 3.371064 4.844700 6.108811 18 C 2.493231 2.887577 2.519459 1.489790 3.469891 19 H 3.397146 3.839559 3.299308 2.155659 4.315178 20 H 2.969135 3.458464 3.253073 2.117543 3.801851 21 C 2.890087 2.495148 1.489994 2.518906 3.984233 22 H 3.835472 3.394444 2.155636 3.289490 4.932662 23 H 3.473110 2.982998 2.118868 3.262946 4.500050 6 7 8 9 10 6 H 0.000000 7 H 2.515266 0.000000 8 H 4.309571 4.883901 0.000000 9 C 4.479858 2.949584 4.464171 0.000000 10 C 3.259871 2.570118 3.664011 1.487503 0.000000 11 C 3.771312 3.672100 2.556151 2.330573 1.409841 12 C 5.088147 4.451622 2.963185 2.279691 2.329314 13 O 5.401526 4.094225 4.117081 1.409328 2.358656 14 H 2.879096 2.517763 4.395814 2.248864 1.092412 15 H 3.903573 4.419956 2.493094 3.344817 2.233510 16 O 6.110893 5.589340 3.118850 3.406919 3.538136 17 O 5.103000 3.102126 5.607780 1.220543 2.503354 18 C 3.982187 3.507459 2.205696 3.501394 3.197348 19 H 4.936914 4.174825 2.488985 3.355337 3.418484 20 H 4.485682 4.209556 2.593571 4.588801 4.282986 21 C 3.472804 2.206275 3.506200 2.952340 2.840377 22 H 4.313417 2.492549 4.163258 2.421804 2.892887 23 H 3.819030 2.591344 4.218154 3.971965 3.894604 11 12 13 14 15 11 C 0.000000 12 C 1.488829 0.000000 13 O 2.360082 1.408915 0.000000 14 H 2.234457 3.347470 3.342953 0.000000 15 H 1.092765 2.248746 3.340702 2.693207 0.000000 16 O 2.503610 1.220531 2.233872 4.535056 2.932830 17 O 3.539502 3.406386 2.233466 2.932657 4.531611 18 C 2.831603 2.946077 3.358363 4.057562 3.510479 19 H 2.892025 2.422415 2.783092 4.435341 3.657300 20 H 3.884889 3.972501 4.405004 5.074759 4.432311 21 C 3.186348 3.474602 3.341690 3.520032 4.055300 22 H 3.391072 3.302860 2.742538 3.667874 4.413953 23 H 4.276296 4.560776 4.381087 4.444562 5.080859 16 17 18 19 20 16 O 0.000000 17 O 4.437260 0.000000 18 C 3.466232 4.360080 0.000000 19 H 2.685942 4.210257 1.123896 0.000000 20 H 4.298045 5.364689 1.126206 1.800672 0.000000 21 C 4.320485 3.487099 1.521649 2.178786 2.169346 22 H 4.142532 2.713581 2.178088 2.288649 2.904598 23 H 5.321090 4.309461 2.169657 2.896126 2.259746 21 22 23 21 C 0.000000 22 H 1.123880 0.000000 23 H 1.126148 1.799681 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 -2.312069 0.672737 0.676509 2 6 0 -2.297002 -0.723142 0.656469 3 6 0 -1.361448 -1.361346 -0.155578 4 6 0 -1.382995 1.350139 -0.112687 5 1 0 -2.927849 1.211974 1.410450 6 1 0 -2.897201 -1.295253 1.378552 7 1 0 -1.193222 -2.447139 -0.069266 8 1 0 -1.234707 2.436018 0.005187 9 6 0 1.431669 -1.136920 0.236209 10 6 0 0.297016 -0.708207 1.097273 11 6 0 0.290013 0.701612 1.101074 12 6 0 1.421064 1.142744 0.239252 13 8 0 2.077620 0.006880 -0.274353 14 1 0 -0.066235 -1.354731 1.899408 15 1 0 -0.066241 1.338433 1.914509 16 8 0 1.875278 2.224503 -0.097175 17 8 0 1.899876 -2.212687 -0.100292 18 6 0 -0.980174 0.779229 -1.428466 19 1 0 0.022573 1.181253 -1.738332 20 1 0 -1.719282 1.148784 -2.193638 21 6 0 -0.959505 -0.742129 -1.449833 22 1 0 0.057838 -1.107040 -1.757989 23 1 0 -1.677290 -1.110181 -2.235664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197967 0.8800265 0.6750615 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 470.4944782346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.009981 -0.000398 -0.007438 Ang= -1.43 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) = -0.504005737840E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000384387 0.000256424 0.001145076 2 6 -0.000658413 0.000187715 -0.001256146 3 6 0.000195804 0.000286454 0.000319609 4 6 -0.000634763 0.000303010 0.000254439 5 1 0.000203936 -0.000151310 0.000083056 6 1 -0.000041283 -0.000061392 -0.000084908 7 1 0.000130612 -0.000084692 0.000034483 8 1 -0.000046901 -0.000031497 -0.000008528 9 6 -0.000093886 -0.000187563 -0.000161422 10 6 -0.000139034 -0.000059486 0.000039429 11 6 0.000546419 -0.000544148 -0.000443197 12 6 -0.000585973 -0.000033250 0.000347212 13 8 0.000667844 0.000593662 0.000125117 14 1 0.000076539 0.000044692 -0.000047443 15 1 -0.000014307 0.000073289 0.000046675 16 8 0.000086237 -0.000061159 -0.000051093 17 8 -0.000145341 0.000031426 -0.000024679 18 6 0.000007361 0.000017332 0.000100157 19 1 0.000046559 -0.000130995 0.000137815 20 1 0.000020973 0.000027583 0.000103644 21 6 -0.000069921 -0.000208403 -0.000332511 22 1 0.000144521 -0.000186862 -0.000255135 23 1 -0.000081370 -0.000080830 -0.000071650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256146 RMS 0.000319509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021492 RMS 0.000120925 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 18 21 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05109 0.00085 0.00296 0.00586 0.00616 Eigenvalues --- 0.00874 0.01102 0.01417 0.01533 0.01763 Eigenvalues --- 0.01909 0.02149 0.02242 0.02484 0.02510 Eigenvalues --- 0.02697 0.02944 0.03103 0.03272 0.03442 Eigenvalues --- 0.03667 0.03906 0.04081 0.04143 0.04180 Eigenvalues --- 0.04497 0.05219 0.05495 0.05654 0.06490 Eigenvalues --- 0.06913 0.07384 0.07767 0.09207 0.09361 Eigenvalues --- 0.10113 0.11604 0.13044 0.13880 0.18394 Eigenvalues --- 0.27659 0.30374 0.32391 0.36432 0.38008 Eigenvalues --- 0.38690 0.39584 0.39867 0.40285 0.40465 Eigenvalues --- 0.41029 0.41580 0.41832 0.42039 0.43316 Eigenvalues --- 0.50517 0.54991 0.64623 0.66446 0.70674 Eigenvalues --- 0.80750 1.61300 1.62615 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D53 1 -0.47220 -0.40313 0.18045 -0.17625 -0.15805 D52 D36 D38 D7 D89 1 -0.15803 0.14829 0.14320 0.14234 0.14097 RFO step: Lambda0=4.135697323D-06 Lambda=-4.19463757D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846110 RMS(Int)= 0.00004298 Iteration 2 RMS(Cart)= 0.00004619 RMS(Int)= 0.00002201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 0.00102 0.00000 0.00092 0.00096 2.63921 R2 2.63539 -0.00027 0.00000 -0.00047 -0.00044 2.63496 R3 2.07752 0.00004 0.00000 0.00024 0.00024 2.07776 R4 4.98255 0.00003 0.00000 -0.00344 -0.00344 4.97910 R5 2.63343 -0.00002 0.00000 0.00162 0.00166 2.63509 R6 2.07780 0.00011 0.00000 -0.00008 -0.00008 2.07772 R7 4.97234 0.00017 0.00000 0.00592 0.00590 4.97824 R8 2.08273 -0.00001 0.00000 0.00027 0.00027 2.08300 R9 4.11714 0.00006 0.00000 -0.01684 -0.01689 4.10026 R10 2.81568 -0.00027 0.00000 0.00000 0.00000 2.81569 R11 2.08300 -0.00001 0.00000 -0.00010 -0.00010 2.08290 R12 4.09367 0.00038 0.00000 0.00860 0.00858 4.10226 R13 2.81529 -0.00003 0.00000 0.00013 0.00014 2.81543 R14 2.81097 0.00012 0.00000 0.00130 0.00128 2.81225 R15 2.66324 0.00050 0.00000 0.00125 0.00127 2.66451 R16 2.30649 -0.00002 0.00000 -0.00008 -0.00008 2.30641 R17 4.57655 -0.00024 0.00000 -0.00646 -0.00642 4.57012 R18 2.66421 0.00006 0.00000 0.00067 0.00063 2.66485 R19 2.06436 -0.00003 0.00000 0.00034 0.00034 2.06470 R20 2.81348 0.00003 0.00000 -0.00126 -0.00127 2.81221 R21 2.06503 -0.00002 0.00000 -0.00028 -0.00028 2.06475 R22 2.66246 0.00037 0.00000 0.00185 0.00186 2.66432 R23 2.30647 -0.00003 0.00000 -0.00003 -0.00003 2.30644 R24 2.12386 0.00004 0.00000 0.00024 0.00024 2.12409 R25 2.12822 0.00004 0.00000 -0.00007 -0.00007 2.12815 R26 2.87550 0.00048 0.00000 0.00117 0.00116 2.87666 R27 2.12383 0.00010 0.00000 0.00019 0.00022 2.12405 R28 2.12811 0.00003 0.00000 0.00005 0.00005 2.12816 A1 2.06048 0.00003 0.00000 0.00137 0.00136 2.06183 A2 2.10139 0.00001 0.00000 -0.00014 -0.00014 2.10125 A3 1.57341 -0.00004 0.00000 -0.00029 -0.00031 1.57309 A4 2.10911 -0.00004 0.00000 -0.00168 -0.00167 2.10744 A5 2.02629 -0.00007 0.00000 -0.00615 -0.00614 2.02015 A6 2.06406 -0.00021 0.00000 -0.00262 -0.00264 2.06142 A7 2.10009 0.00011 0.00000 0.00113 0.00113 2.10122 A8 1.57336 -0.00015 0.00000 0.00032 0.00029 1.57365 A9 2.10698 0.00008 0.00000 0.00100 0.00103 2.10801 A10 2.01649 0.00000 0.00000 0.00408 0.00410 2.02059 A11 2.10368 -0.00009 0.00000 -0.00074 -0.00074 2.10293 A12 2.09087 0.00009 0.00000 -0.00183 -0.00186 2.08901 A13 1.70532 -0.00007 0.00000 -0.00296 -0.00295 1.70236 A14 2.02225 -0.00001 0.00000 -0.00039 -0.00039 2.02185 A15 1.74119 0.00002 0.00000 0.00159 0.00155 1.74274 A16 2.10321 -0.00006 0.00000 -0.00022 -0.00023 2.10298 A17 2.08724 0.00006 0.00000 0.00160 0.00160 2.08884 A18 1.70228 0.00006 0.00000 0.00054 0.00056 1.70285 A19 2.02148 0.00004 0.00000 0.00076 0.00075 2.02224 A20 1.74296 -0.00007 0.00000 -0.00099 -0.00103 1.74193 A21 1.90225 0.00015 0.00000 0.00096 0.00094 1.90318 A22 2.35495 -0.00015 0.00000 -0.00134 -0.00136 2.35359 A23 1.61120 -0.00003 0.00000 -0.00012 -0.00021 1.61099 A24 2.02598 0.00000 0.00000 0.00040 0.00043 2.02641 A25 1.52246 0.00003 0.00000 0.01647 0.01650 1.53896 A26 1.57226 -0.00004 0.00000 -0.01362 -0.01360 1.55866 A27 2.28285 -0.00004 0.00000 0.00387 0.00382 2.28667 A28 1.57203 0.00009 0.00000 -0.00375 -0.00376 1.56827 A29 1.36110 -0.00001 0.00000 0.00804 0.00806 1.36916 A30 1.73288 -0.00002 0.00000 0.00570 0.00571 1.73859 A31 1.87292 0.00003 0.00000 0.00201 0.00197 1.87489 A32 1.56250 0.00002 0.00000 0.00124 0.00125 1.56375 A33 1.86874 -0.00001 0.00000 -0.00143 -0.00141 1.86733 A34 2.10380 -0.00003 0.00000 -0.00219 -0.00222 2.10158 A35 2.19962 0.00002 0.00000 -0.00072 -0.00073 2.19889 A36 1.56431 0.00010 0.00000 0.00388 0.00386 1.56817 A37 2.29130 -0.00013 0.00000 -0.00483 -0.00487 2.28644 A38 1.37404 -0.00002 0.00000 -0.00396 -0.00394 1.37010 A39 1.87727 0.00004 0.00000 -0.00173 -0.00177 1.87549 A40 1.74535 -0.00007 0.00000 -0.00674 -0.00672 1.73863 A41 1.56163 -0.00003 0.00000 0.00248 0.00249 1.56412 A42 1.86602 0.00003 0.00000 0.00147 0.00149 1.86751 A43 2.19738 0.00003 0.00000 0.00079 0.00078 2.19816 A44 2.10121 -0.00003 0.00000 0.00040 0.00038 2.10159 A45 1.90304 0.00019 0.00000 0.00013 0.00011 1.90314 A46 2.35305 -0.00005 0.00000 0.00049 0.00050 2.35355 A47 2.02710 -0.00015 0.00000 -0.00062 -0.00061 2.02649 A48 1.88457 -0.00036 0.00000 -0.00109 -0.00108 1.88349 A49 1.92588 -0.00011 0.00000 -0.00176 -0.00176 1.92412 A50 1.87221 -0.00003 0.00000 0.00073 0.00075 1.87295 A51 1.98146 -0.00001 0.00000 -0.00012 -0.00014 1.98132 A52 1.85546 -0.00001 0.00000 -0.00049 -0.00049 1.85497 A53 1.91946 0.00008 0.00000 0.00084 0.00084 1.92031 A54 1.90440 0.00008 0.00000 0.00079 0.00080 1.90520 A55 1.98192 0.00005 0.00000 -0.00086 -0.00087 1.98105 A56 1.92562 -0.00008 0.00000 -0.00160 -0.00161 1.92401 A57 1.87378 -0.00007 0.00000 -0.00094 -0.00094 1.87284 A58 1.91853 0.00005 0.00000 0.00204 0.00204 1.92058 A59 1.90488 0.00005 0.00000 0.00054 0.00054 1.90542 A60 1.85408 0.00000 0.00000 0.00089 0.00091 1.85499 A61 1.86683 0.00009 0.00000 -0.00267 -0.00274 1.86409 D1 -0.00654 0.00014 0.00000 0.00679 0.00679 0.00025 D2 2.97007 0.00003 0.00000 0.00361 0.00361 2.97368 D3 0.87461 0.00009 0.00000 -0.00193 -0.00194 0.87267 D4 -2.98228 0.00014 0.00000 0.00998 0.00999 -2.97229 D5 -0.00567 0.00003 0.00000 0.00680 0.00681 0.00114 D6 -2.10113 0.00009 0.00000 0.00127 0.00126 -2.09987 D7 -0.87448 0.00003 0.00000 0.00228 0.00229 -0.87219 D8 2.10213 -0.00009 0.00000 -0.00090 -0.00089 2.10124 D9 0.00667 -0.00003 0.00000 -0.00643 -0.00643 0.00024 D10 -2.94912 -0.00004 0.00000 0.00038 0.00038 -2.94874 D11 0.60541 -0.00013 0.00000 -0.00571 -0.00572 0.59969 D12 0.02585 -0.00003 0.00000 -0.00267 -0.00267 0.02318 D13 -2.70280 -0.00013 0.00000 -0.00876 -0.00878 -2.71158 D14 -0.01245 0.00005 0.00000 0.01200 0.01200 -0.00044 D15 1.94977 0.00013 0.00000 0.01598 0.01595 1.96572 D16 -2.22577 0.00003 0.00000 0.01154 0.01156 -2.21421 D17 2.15851 0.00001 0.00000 0.00959 0.00960 2.16811 D18 -2.16246 0.00009 0.00000 0.01357 0.01355 -2.14891 D19 -0.05481 0.00000 0.00000 0.00913 0.00916 -0.04565 D20 2.95143 -0.00011 0.00000 -0.00224 -0.00224 2.94919 D21 -0.58923 -0.00012 0.00000 -0.01085 -0.01083 -0.60006 D22 -0.02450 0.00001 0.00000 0.00094 0.00095 -0.02356 D23 2.71802 -0.00001 0.00000 -0.00767 -0.00764 2.71038 D24 -1.98264 -0.00001 0.00000 0.01611 0.01611 -1.96652 D25 -0.01247 0.00005 0.00000 0.01204 0.01203 -0.00044 D26 2.20321 0.00005 0.00000 0.01103 0.01099 2.21420 D27 2.13438 -0.00005 0.00000 0.01328 0.01329 2.14767 D28 -2.17863 0.00001 0.00000 0.00922 0.00920 -2.16943 D29 0.03704 0.00000 0.00000 0.00820 0.00817 0.04521 D30 1.17542 -0.00002 0.00000 0.01159 0.01157 1.18699 D31 3.11719 -0.00003 0.00000 0.01290 0.01291 3.13010 D32 -0.93467 0.00001 0.00000 0.01308 0.01308 -0.92159 D33 -0.88468 0.00000 0.00000 0.01240 0.01239 -0.87228 D34 1.05710 -0.00001 0.00000 0.01371 0.01373 1.07083 D35 -2.99477 0.00003 0.00000 0.01389 0.01390 -2.98086 D36 0.56043 0.00008 0.00000 0.01354 0.01353 0.57396 D37 2.72317 0.00013 0.00000 0.01435 0.01433 2.73750 D38 -1.54679 0.00004 0.00000 0.01405 0.01404 -1.53276 D39 -2.96227 0.00005 0.00000 0.00525 0.00527 -2.95700 D40 -0.79953 0.00009 0.00000 0.00607 0.00606 -0.79346 D41 1.21369 0.00001 0.00000 0.00577 0.00578 1.21947 D42 -1.15460 -0.00002 0.00000 0.00259 0.00259 -1.15201 D43 1.00814 0.00002 0.00000 0.00341 0.00339 1.01153 D44 3.02136 -0.00007 0.00000 0.00310 0.00310 3.02446 D45 3.13932 0.00000 0.00000 0.01220 0.01218 -3.13168 D46 -1.19870 0.00000 0.00000 0.01052 0.01053 -1.18817 D47 0.90973 -0.00004 0.00000 0.01078 0.01078 0.92051 D48 -1.08495 0.00003 0.00000 0.01290 0.01287 -1.07208 D49 0.86022 0.00004 0.00000 0.01121 0.01122 0.87144 D50 2.96865 0.00000 0.00000 0.01148 0.01146 2.98011 D51 -2.74638 0.00001 0.00000 0.00890 0.00891 -2.73747 D52 1.52269 0.00010 0.00000 0.00998 0.00999 1.53268 D53 -0.58256 0.00002 0.00000 0.00856 0.00856 -0.57400 D54 0.78946 -0.00006 0.00000 0.00332 0.00332 0.79278 D55 -1.22465 0.00003 0.00000 0.00440 0.00440 -1.22026 D56 2.95328 -0.00005 0.00000 0.00298 0.00296 2.95624 D57 -1.01545 -0.00009 0.00000 0.00301 0.00300 -1.01245 D58 -3.02956 -0.00001 0.00000 0.00409 0.00408 -3.02548 D59 1.14837 -0.00008 0.00000 0.00267 0.00265 1.15102 D60 1.82953 0.00004 0.00000 -0.00265 -0.00267 1.82686 D61 1.93381 -0.00004 0.00000 0.00599 0.00596 1.93977 D62 -0.01128 -0.00007 0.00000 0.00197 0.00199 -0.00929 D63 -2.69177 -0.00004 0.00000 0.01043 0.01041 -2.68136 D64 -1.31723 0.00010 0.00000 -0.00055 -0.00056 -1.31779 D65 -1.21296 0.00002 0.00000 0.00809 0.00808 -1.20488 D66 3.12515 0.00000 0.00000 0.00407 0.00410 3.12924 D67 0.44465 0.00003 0.00000 0.01253 0.01253 0.45718 D68 0.29597 0.00001 0.00000 -0.02006 -0.02009 0.27588 D69 0.40025 -0.00007 0.00000 -0.01142 -0.01145 0.38879 D70 -1.54484 -0.00009 0.00000 -0.01543 -0.01543 -1.56027 D71 2.05786 -0.00007 0.00000 -0.00697 -0.00700 2.05085 D72 0.01683 0.00004 0.00000 -0.00221 -0.00222 0.01461 D73 -3.12069 -0.00002 0.00000 -0.00386 -0.00388 -3.12457 D74 1.61374 0.00001 0.00000 0.00327 0.00320 1.61695 D75 0.04922 0.00009 0.00000 0.01994 0.01990 0.06912 D76 -1.85164 -0.00006 0.00000 0.01854 0.01849 -1.83316 D77 2.40507 -0.00006 0.00000 0.01779 0.01783 2.42290 D78 0.00660 -0.00002 0.00000 -0.00637 -0.00637 0.00023 D79 -0.46093 0.00001 0.00000 -0.01084 -0.01080 -0.47173 D80 -2.32243 0.00007 0.00000 -0.00315 -0.00312 -2.32555 D81 1.32881 0.00002 0.00000 -0.00857 -0.00855 1.32026 D82 0.48365 -0.00001 0.00000 -0.01081 -0.01086 0.47279 D83 0.01612 0.00002 0.00000 -0.01528 -0.01528 0.00083 D84 -1.84539 0.00008 0.00000 -0.00759 -0.00761 -1.85299 D85 1.80586 0.00003 0.00000 -0.01301 -0.01303 1.79282 D86 2.33047 -0.00003 0.00000 -0.00417 -0.00421 2.32626 D87 1.86293 0.00001 0.00000 -0.00863 -0.00864 1.85430 D88 0.00143 0.00006 0.00000 -0.00095 -0.00096 0.00047 D89 -2.63051 0.00002 0.00000 -0.00636 -0.00639 -2.63690 D90 -1.30479 -0.00008 0.00000 -0.01375 -0.01377 -1.31856 D91 -1.77232 -0.00004 0.00000 -0.01822 -0.01820 -1.79052 D92 2.64936 0.00001 0.00000 -0.01053 -0.01052 2.63884 D93 0.01742 -0.00003 0.00000 -0.01594 -0.01595 0.00147 D94 -1.82286 -0.00014 0.00000 -0.00476 -0.00470 -1.82757 D95 1.31965 -0.00005 0.00000 -0.00290 -0.00287 1.31678 D96 -1.94507 -0.00006 0.00000 0.00374 0.00378 -1.94129 D97 1.19745 0.00002 0.00000 0.00560 0.00561 1.20306 D98 0.00887 -0.00004 0.00000 -0.00037 -0.00037 0.00850 D99 -3.13180 0.00004 0.00000 0.00148 0.00147 -3.13034 D100 2.67455 0.00002 0.00000 0.00479 0.00481 2.67937 D101 -0.46612 0.00011 0.00000 0.00665 0.00665 -0.45947 D102 -0.01594 0.00000 0.00000 0.00163 0.00163 -0.01431 D103 3.12492 -0.00006 0.00000 0.00016 0.00018 3.12510 D104 0.01174 0.00000 0.00000 -0.01157 -0.01156 0.00018 D105 -2.15485 0.00003 0.00000 -0.01041 -0.01038 -2.16523 D106 2.10136 -0.00002 0.00000 -0.01294 -0.01294 2.08843 D107 2.17904 -0.00010 0.00000 -0.01331 -0.01332 2.16572 D108 0.01245 -0.00007 0.00000 -0.01215 -0.01214 0.00031 D109 -2.01452 -0.00012 0.00000 -0.01469 -0.01470 -2.02922 D110 -2.07526 -0.00001 0.00000 -0.01297 -0.01298 -2.08824 D111 2.04134 0.00002 0.00000 -0.01181 -0.01179 2.02955 D112 0.01437 -0.00003 0.00000 -0.01435 -0.01435 0.00002 D113 -0.72941 -0.00009 0.00000 -0.01015 -0.01015 -0.73956 D114 1.46950 -0.00005 0.00000 -0.01093 -0.01095 1.45855 D115 -2.75498 0.00003 0.00000 -0.00872 -0.00873 -2.76371 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.044388 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-1.916070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210228 -0.814007 0.699183 2 6 0 -2.210637 -0.814042 -0.697428 3 6 0 -1.338257 0.052762 -1.354728 4 6 0 -1.337917 0.052812 1.356402 5 1 0 -2.760664 -1.586212 1.255625 6 1 0 -2.762276 -1.585649 -1.253471 7 1 0 -1.172253 -0.038061 -2.440640 8 1 0 -1.171222 -0.038458 2.442120 9 6 0 1.477754 -0.107823 -1.141664 10 6 0 0.412980 -1.051685 -0.705704 11 6 0 0.413907 -1.051072 0.704471 12 6 0 1.478732 -0.106401 1.138467 13 8 0 2.090991 0.452122 -0.002147 14 1 0 0.115788 -1.884736 -1.347158 15 1 0 0.118621 -1.884460 1.346410 16 8 0 1.912398 0.265176 2.217134 17 8 0 1.910981 0.262062 -2.221073 18 6 0 -1.034268 1.384746 0.761895 19 1 0 -0.049889 1.767186 1.146809 20 1 0 -1.818560 2.103412 1.131573 21 6 0 -1.034293 1.384841 -0.760369 22 1 0 -0.049924 1.766976 -1.145545 23 1 0 -1.818529 2.103515 -1.130162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.393777 1.394432 0.000000 4 C 1.394360 2.394013 2.711130 0.000000 5 H 1.099504 2.170988 3.394616 2.172732 0.000000 6 H 2.170955 1.099484 2.173125 3.394818 2.509097 7 H 3.396760 2.172368 1.102276 3.801741 4.310708 8 H 2.172290 3.396863 3.801615 1.102225 2.515878 9 C 4.181941 3.781577 2.828623 3.767512 5.088892 10 C 2.985199 2.634371 2.169762 2.921957 3.768892 11 C 2.634827 2.984919 2.920416 2.170820 3.266198 12 C 3.781812 4.181233 3.765206 2.829550 4.491775 13 O 4.538219 4.537686 3.707925 3.709787 5.410671 14 H 3.277853 2.642118 2.422437 3.629957 3.890703 15 H 2.643541 3.278492 3.629252 2.423762 2.896114 16 O 4.523810 5.163216 4.834260 3.369051 5.117582 17 O 5.164318 4.524072 3.369260 4.837091 6.109649 18 C 2.494259 2.889314 2.519262 1.489862 3.471427 19 H 3.395585 3.838331 3.294971 2.154536 4.313401 20 H 2.975181 3.465618 3.258457 2.118143 3.810023 21 C 2.889299 2.494561 1.489997 2.519367 3.983936 22 H 3.838152 3.395754 2.154551 3.295000 4.935342 23 H 3.465814 2.975424 2.118178 3.258738 4.493738 6 7 8 9 10 6 H 0.000000 7 H 2.516460 0.000000 8 H 4.310759 4.882761 0.000000 9 C 4.491584 2.952074 4.457062 0.000000 10 C 3.266100 2.559375 3.666759 1.488180 0.000000 11 C 3.769277 3.665218 2.560752 2.330173 1.410176 12 C 5.088780 4.454480 2.954046 2.280132 2.330312 13 O 5.410408 4.103083 4.105746 1.409999 2.360540 14 H 2.895078 2.502990 4.407241 2.248244 1.092593 15 H 3.892073 4.406506 2.504397 3.345772 2.234129 16 O 6.109273 5.594809 3.106690 3.407282 3.539119 17 O 5.117579 3.105578 5.597826 1.220501 2.503254 18 C 3.983837 3.507086 2.206223 3.487343 3.191327 19 H 4.935574 4.169942 2.489090 3.329635 3.404716 20 H 4.493128 4.214775 2.593104 4.574151 4.279018 21 C 3.471726 2.206126 3.507202 2.946831 2.834474 22 H 4.313768 2.488986 4.169921 2.418406 2.890084 23 H 3.809959 2.592561 4.215241 3.969337 3.887812 11 12 13 14 15 11 C 0.000000 12 C 1.488155 0.000000 13 O 2.360405 1.409897 0.000000 14 H 2.234514 3.346405 3.342363 0.000000 15 H 1.092618 2.248251 3.341925 2.693570 0.000000 16 O 2.503224 1.220516 2.234291 4.533664 2.932018 17 O 3.538977 3.407214 2.234313 2.931755 4.532884 18 C 2.834381 2.946267 3.349745 4.057123 3.515468 19 H 2.890216 2.418073 2.762763 4.425365 3.660977 20 H 3.888071 3.969314 4.392797 5.078497 4.438688 21 C 3.190096 3.484921 3.348472 3.515272 4.056606 22 H 3.402806 3.326114 2.760383 3.661025 4.423938 23 H 4.277975 4.571907 4.391340 4.437884 5.078376 16 17 18 19 20 16 O 0.000000 17 O 4.438208 0.000000 18 C 3.471886 4.339701 0.000000 19 H 2.692991 4.177683 1.124021 0.000000 20 H 4.298558 5.342310 1.126169 1.800410 0.000000 21 C 4.336146 3.474036 1.522264 2.180039 2.170452 22 H 4.172975 2.695676 2.180221 2.292355 2.902849 23 H 5.338885 4.300033 2.170616 2.902724 2.261734 21 22 23 21 C 0.000000 22 H 1.123997 0.000000 23 H 1.126173 1.800406 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 -2.306988 0.695345 0.665069 2 6 0 -2.305188 -0.701264 0.663787 3 6 0 -1.368766 -1.356347 -0.135225 4 6 0 -1.372715 1.354779 -0.132752 5 1 0 -2.915079 1.250154 1.393986 6 1 0 -2.912672 -1.258940 1.390992 7 1 0 -1.208379 -2.442102 -0.033117 8 1 0 -1.215112 2.440652 -0.028149 9 6 0 1.426721 -1.139201 0.237883 10 6 0 0.292982 -0.705828 1.098990 11 6 0 0.291721 0.704347 1.099747 12 6 0 1.424193 1.140929 0.238638 13 8 0 2.078710 0.001820 -0.273075 14 1 0 -0.065291 -1.348594 1.906612 15 1 0 -0.066709 1.344974 1.909030 16 8 0 1.882988 2.220634 -0.098115 17 8 0 1.888366 -2.217570 -0.099202 18 6 0 -0.968351 0.762113 -1.438480 19 1 0 0.041502 1.148909 -1.745091 20 1 0 -1.696681 1.131352 -2.214015 21 6 0 -0.965958 -0.760149 -1.439979 22 1 0 0.045080 -1.143442 -1.746994 23 1 0 -1.693063 -1.130378 -2.216197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197938 0.8806551 0.6752624 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 470.5265485150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003658 0.000330 0.002258 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504189724115E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.000027426 -0.000086405 0.000153222 2 6 -0.000038889 0.000056721 -0.000082946 3 6 0.000039621 0.000150267 0.000003187 4 6 0.000104533 0.000086806 -0.000140252 5 1 -0.000032220 0.000005609 -0.000004236 6 1 0.000020292 -0.000002620 -0.000019991 7 1 -0.000019487 -0.000002059 0.000014484 8 1 0.000005413 0.000001665 -0.000004014 9 6 0.000096115 0.000076785 0.000339316 10 6 -0.000024542 0.000114213 0.000031310 11 6 -0.000026136 -0.000032081 0.000016422 12 6 0.000057605 0.000027967 -0.000305238 13 8 -0.000278998 -0.000144030 -0.000056263 14 1 0.000057523 -0.000031608 0.000018965 15 1 -0.000005113 0.000040349 0.000019310 16 8 0.000030785 0.000011360 -0.000028336 17 8 0.000018340 0.000019332 0.000022782 18 6 0.000021189 -0.000033279 -0.000083460 19 1 0.000007431 -0.000026180 -0.000013382 20 1 0.000001174 -0.000006895 -0.000018880 21 6 -0.000034255 -0.000194557 0.000062667 22 1 0.000018556 -0.000022837 0.000035297 23 1 0.000008491 -0.000008525 0.000040037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339316 RMS 0.000086854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323771 RMS 0.000041002 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 18 19 21 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05089 0.00037 0.00312 0.00578 0.00623 Eigenvalues --- 0.00915 0.01126 0.01411 0.01527 0.01765 Eigenvalues --- 0.01913 0.02140 0.02256 0.02480 0.02507 Eigenvalues --- 0.02701 0.02947 0.03070 0.03275 0.03441 Eigenvalues --- 0.03665 0.03906 0.04078 0.04143 0.04179 Eigenvalues --- 0.04496 0.05223 0.05502 0.05651 0.06472 Eigenvalues --- 0.06911 0.07384 0.07743 0.09207 0.09325 Eigenvalues --- 0.10103 0.11604 0.13050 0.13917 0.18421 Eigenvalues --- 0.27720 0.30458 0.32360 0.36573 0.38002 Eigenvalues --- 0.38766 0.39586 0.39867 0.40284 0.40465 Eigenvalues --- 0.41046 0.41583 0.41832 0.42064 0.43321 Eigenvalues --- 0.50550 0.54995 0.64627 0.66643 0.70671 Eigenvalues --- 0.80870 1.61304 1.62625 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D52 1 -0.46561 -0.41172 0.18103 -0.17536 -0.15907 D53 D36 D38 D37 D7 1 -0.15865 0.15351 0.14940 0.14570 0.14380 RFO step: Lambda0=2.265736627D-08 Lambda=-4.54416645D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00674933 RMS(Int)= 0.00002530 Iteration 2 RMS(Cart)= 0.00002971 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 0.00010 0.00000 0.00053 0.00054 2.63976 R2 2.63496 0.00001 0.00000 0.00003 0.00004 2.63500 R3 2.07776 0.00001 0.00000 -0.00009 -0.00009 2.07767 R4 4.97910 0.00000 0.00000 -0.00197 -0.00197 4.97713 R5 2.63509 0.00000 0.00000 -0.00051 -0.00049 2.63460 R6 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R7 4.97824 0.00002 0.00000 0.00388 0.00387 4.98211 R8 2.08300 -0.00002 0.00000 -0.00019 -0.00019 2.08281 R9 4.10026 0.00001 0.00000 0.00367 0.00365 4.10390 R10 2.81569 -0.00013 0.00000 -0.00052 -0.00051 2.81517 R11 2.08290 0.00000 0.00000 0.00014 0.00014 2.08304 R12 4.10226 -0.00007 0.00000 -0.00180 -0.00181 4.10045 R13 2.81543 -0.00010 0.00000 -0.00023 -0.00023 2.81521 R14 2.81225 -0.00005 0.00000 0.00019 0.00018 2.81244 R15 2.66451 -0.00032 0.00000 -0.00210 -0.00209 2.66242 R16 2.30641 -0.00001 0.00000 0.00014 0.00014 2.30655 R17 4.57012 -0.00008 0.00000 -0.00533 -0.00531 4.56481 R18 2.66485 -0.00012 0.00000 -0.00058 -0.00060 2.66425 R19 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06470 R20 2.81221 -0.00007 0.00000 0.00009 0.00009 2.81229 R21 2.06475 -0.00002 0.00000 -0.00016 -0.00016 2.06459 R22 2.66432 -0.00025 0.00000 -0.00137 -0.00137 2.66295 R23 2.30644 -0.00001 0.00000 0.00004 0.00004 2.30648 R24 2.12409 -0.00001 0.00000 -0.00003 -0.00003 2.12406 R25 2.12815 -0.00001 0.00000 0.00000 0.00000 2.12816 R26 2.87666 -0.00017 0.00000 -0.00151 -0.00151 2.87515 R27 2.12405 -0.00002 0.00000 0.00000 0.00001 2.12406 R28 2.12816 -0.00002 0.00000 -0.00001 -0.00001 2.12815 A1 2.06183 -0.00007 0.00000 -0.00098 -0.00099 2.06085 A2 2.10125 0.00003 0.00000 0.00022 0.00023 2.10147 A3 1.57309 -0.00002 0.00000 -0.00118 -0.00120 1.57190 A4 2.10744 0.00004 0.00000 0.00087 0.00088 2.10832 A5 2.02015 0.00002 0.00000 0.00170 0.00171 2.02187 A6 2.06142 -0.00002 0.00000 0.00080 0.00079 2.06221 A7 2.10122 0.00002 0.00000 -0.00004 -0.00004 2.10118 A8 1.57365 -0.00002 0.00000 0.00096 0.00094 1.57459 A9 2.10801 0.00000 0.00000 -0.00058 -0.00058 2.10743 A10 2.02059 0.00001 0.00000 -0.00001 0.00000 2.02059 A11 2.10293 -0.00001 0.00000 -0.00046 -0.00046 2.10247 A12 2.08901 0.00000 0.00000 0.00008 0.00008 2.08909 A13 1.70236 0.00002 0.00000 0.00235 0.00236 1.70472 A14 2.02185 0.00001 0.00000 0.00056 0.00057 2.02242 A15 1.74274 -0.00003 0.00000 -0.00335 -0.00337 1.73936 A16 2.10298 -0.00002 0.00000 -0.00037 -0.00037 2.10261 A17 2.08884 0.00003 0.00000 0.00098 0.00098 2.08983 A18 1.70285 -0.00001 0.00000 -0.00027 -0.00025 1.70260 A19 2.02224 0.00000 0.00000 -0.00058 -0.00058 2.02165 A20 1.74193 -0.00001 0.00000 0.00044 0.00042 1.74235 A21 1.90318 0.00003 0.00000 0.00034 0.00032 1.90351 A22 2.35359 0.00002 0.00000 -0.00002 -0.00002 2.35357 A23 1.61099 -0.00002 0.00000 0.00130 0.00126 1.61225 A24 2.02641 -0.00004 0.00000 -0.00032 -0.00031 2.02610 A25 1.53896 0.00000 0.00000 0.01093 0.01095 1.54991 A26 1.55866 0.00000 0.00000 -0.00825 -0.00823 1.55043 A27 2.28667 0.00001 0.00000 0.00107 0.00104 2.28771 A28 1.56827 0.00001 0.00000 -0.00314 -0.00315 1.56512 A29 1.36916 0.00001 0.00000 0.00374 0.00375 1.37292 A30 1.73859 0.00001 0.00000 0.00275 0.00275 1.74135 A31 1.87489 0.00000 0.00000 0.00120 0.00118 1.87607 A32 1.56375 0.00001 0.00000 -0.00191 -0.00190 1.56185 A33 1.86733 -0.00003 0.00000 -0.00048 -0.00047 1.86685 A34 2.10158 0.00001 0.00000 -0.00067 -0.00067 2.10090 A35 2.19889 0.00001 0.00000 0.00029 0.00029 2.19918 A36 1.56817 0.00003 0.00000 0.00337 0.00336 1.57153 A37 2.28644 0.00001 0.00000 -0.00245 -0.00247 2.28397 A38 1.37010 -0.00001 0.00000 -0.00230 -0.00229 1.36781 A39 1.87549 0.00001 0.00000 -0.00122 -0.00124 1.87425 A40 1.73863 0.00001 0.00000 -0.00368 -0.00368 1.73495 A41 1.56412 0.00000 0.00000 0.00233 0.00233 1.56646 A42 1.86751 -0.00006 0.00000 -0.00021 -0.00020 1.86731 A43 2.19816 0.00004 0.00000 0.00144 0.00144 2.19960 A44 2.10159 0.00002 0.00000 -0.00019 -0.00019 2.10140 A45 1.90314 0.00003 0.00000 -0.00001 -0.00002 1.90312 A46 2.35355 0.00003 0.00000 0.00035 0.00036 2.35391 A47 2.02649 -0.00006 0.00000 -0.00035 -0.00034 2.02615 A48 1.88349 0.00004 0.00000 0.00030 0.00030 1.88379 A49 1.92412 0.00000 0.00000 0.00040 0.00040 1.92452 A50 1.87295 -0.00001 0.00000 -0.00005 -0.00004 1.87292 A51 1.98132 0.00002 0.00000 0.00023 0.00022 1.98154 A52 1.85497 0.00001 0.00000 -0.00005 -0.00005 1.85492 A53 1.92031 -0.00001 0.00000 -0.00017 -0.00017 1.92014 A54 1.90520 -0.00001 0.00000 -0.00040 -0.00039 1.90481 A55 1.98105 0.00004 0.00000 0.00043 0.00043 1.98148 A56 1.92401 0.00003 0.00000 0.00026 0.00025 1.92426 A57 1.87284 -0.00001 0.00000 0.00068 0.00068 1.87352 A58 1.92058 -0.00006 0.00000 0.00006 0.00006 1.92064 A59 1.90542 -0.00001 0.00000 -0.00117 -0.00116 1.90426 A60 1.85499 0.00001 0.00000 -0.00033 -0.00032 1.85467 A61 1.86409 0.00000 0.00000 -0.00181 -0.00185 1.86224 D1 0.00025 0.00000 0.00000 -0.00590 -0.00589 -0.00564 D2 2.97368 -0.00001 0.00000 -0.00480 -0.00480 2.96888 D3 0.87267 -0.00001 0.00000 -0.00542 -0.00543 0.86724 D4 -2.97229 -0.00001 0.00000 -0.00678 -0.00678 -2.97907 D5 0.00114 -0.00001 0.00000 -0.00569 -0.00568 -0.00455 D6 -2.09987 -0.00002 0.00000 -0.00631 -0.00632 -2.10619 D7 -0.87219 0.00001 0.00000 -0.00545 -0.00544 -0.87763 D8 2.10124 0.00001 0.00000 -0.00435 -0.00435 2.09689 D9 0.00024 0.00000 0.00000 -0.00498 -0.00498 -0.00474 D10 -2.94874 -0.00001 0.00000 0.00135 0.00136 -2.94738 D11 0.59969 0.00000 0.00000 0.00142 0.00142 0.60111 D12 0.02318 -0.00001 0.00000 0.00218 0.00218 0.02536 D13 -2.71158 0.00000 0.00000 0.00225 0.00224 -2.70934 D14 -0.00044 -0.00001 0.00000 0.00930 0.00931 0.00887 D15 1.96572 -0.00006 0.00000 0.01130 0.01129 1.97702 D16 -2.21421 -0.00004 0.00000 0.00832 0.00833 -2.20587 D17 2.16811 0.00002 0.00000 0.00943 0.00944 2.17755 D18 -2.14891 -0.00003 0.00000 0.01143 0.01143 -2.13749 D19 -0.04565 -0.00001 0.00000 0.00846 0.00846 -0.03719 D20 2.94919 0.00001 0.00000 0.00375 0.00374 2.95293 D21 -0.60006 0.00001 0.00000 0.00437 0.00438 -0.59568 D22 -0.02356 0.00001 0.00000 0.00259 0.00259 -0.02097 D23 2.71038 0.00002 0.00000 0.00321 0.00323 2.71361 D24 -1.96652 0.00002 0.00000 0.01253 0.01254 -1.95398 D25 -0.00044 -0.00001 0.00000 0.00930 0.00930 0.00886 D26 2.21420 0.00000 0.00000 0.00982 0.00982 2.22401 D27 2.14767 0.00001 0.00000 0.01202 0.01203 2.15970 D28 -2.16943 -0.00002 0.00000 0.00879 0.00879 -2.16064 D29 0.04521 -0.00002 0.00000 0.00931 0.00930 0.05451 D30 1.18699 0.00002 0.00000 0.00962 0.00962 1.19660 D31 3.13010 -0.00001 0.00000 0.01058 0.01058 3.14068 D32 -0.92159 0.00000 0.00000 0.01042 0.01042 -0.91118 D33 -0.87228 0.00001 0.00000 0.00922 0.00922 -0.86306 D34 1.07083 -0.00002 0.00000 0.01017 0.01018 1.08101 D35 -2.98086 -0.00001 0.00000 0.01001 0.01002 -2.97085 D36 0.57396 0.00002 0.00000 0.00227 0.00226 0.57622 D37 2.73750 -0.00001 0.00000 0.00287 0.00286 2.74035 D38 -1.53276 0.00001 0.00000 0.00300 0.00299 -1.52977 D39 -2.95700 0.00002 0.00000 0.00264 0.00265 -2.95436 D40 -0.79346 -0.00001 0.00000 0.00324 0.00324 -0.79022 D41 1.21947 0.00001 0.00000 0.00337 0.00337 1.22284 D42 -1.15201 0.00003 0.00000 0.00370 0.00370 -1.14831 D43 1.01153 0.00000 0.00000 0.00430 0.00430 1.01583 D44 3.02446 0.00002 0.00000 0.00443 0.00443 3.02889 D45 -3.13168 0.00004 0.00000 0.01015 0.01015 -3.12153 D46 -1.18817 -0.00002 0.00000 0.00807 0.00807 -1.18009 D47 0.92051 0.00000 0.00000 0.00798 0.00798 0.92849 D48 -1.07208 0.00003 0.00000 0.00958 0.00958 -1.06250 D49 0.87144 -0.00003 0.00000 0.00750 0.00750 0.87893 D50 2.98011 -0.00001 0.00000 0.00741 0.00741 2.98752 D51 -2.73747 -0.00001 0.00000 0.00455 0.00456 -2.73291 D52 1.53268 -0.00002 0.00000 0.00443 0.00443 1.53712 D53 -0.57400 -0.00002 0.00000 0.00481 0.00481 -0.56919 D54 0.79278 0.00000 0.00000 0.00459 0.00459 0.79737 D55 -1.22026 -0.00001 0.00000 0.00446 0.00446 -1.21580 D56 2.95624 -0.00001 0.00000 0.00485 0.00484 2.96109 D57 -1.01245 0.00002 0.00000 0.00483 0.00482 -1.00762 D58 -3.02548 0.00001 0.00000 0.00470 0.00469 -3.02079 D59 1.15102 0.00001 0.00000 0.00509 0.00507 1.15610 D60 1.82686 -0.00003 0.00000 -0.00326 -0.00327 1.82359 D61 1.93977 -0.00002 0.00000 0.00338 0.00337 1.94314 D62 -0.00929 -0.00002 0.00000 0.00113 0.00114 -0.00815 D63 -2.68136 0.00000 0.00000 0.00265 0.00264 -2.67872 D64 -1.31779 -0.00001 0.00000 -0.00493 -0.00493 -1.32272 D65 -1.20488 0.00000 0.00000 0.00172 0.00171 -1.20317 D66 3.12924 0.00000 0.00000 -0.00054 -0.00052 3.12872 D67 0.45718 0.00002 0.00000 0.00098 0.00098 0.45816 D68 0.27588 -0.00002 0.00000 -0.01529 -0.01530 0.26058 D69 0.38879 -0.00001 0.00000 -0.00864 -0.00866 0.38013 D70 -1.56027 -0.00001 0.00000 -0.01090 -0.01089 -1.57116 D71 2.05085 0.00001 0.00000 -0.00938 -0.00939 2.04146 D72 0.01461 0.00002 0.00000 0.00231 0.00231 0.01691 D73 -3.12457 0.00001 0.00000 0.00363 0.00362 -3.12095 D74 1.61695 0.00001 0.00000 0.00744 0.00741 1.62435 D75 0.06912 0.00000 0.00000 0.01517 0.01516 0.08429 D76 -1.83316 -0.00003 0.00000 0.01452 0.01449 -1.81867 D77 2.42290 0.00002 0.00000 0.01481 0.01483 2.43773 D78 0.00023 0.00000 0.00000 -0.00493 -0.00493 -0.00470 D79 -0.47173 -0.00002 0.00000 -0.00835 -0.00833 -0.48006 D80 -2.32555 0.00000 0.00000 -0.00362 -0.00360 -2.32916 D81 1.32026 0.00000 0.00000 -0.00555 -0.00555 1.31472 D82 0.47279 0.00001 0.00000 -0.00861 -0.00863 0.46416 D83 0.00083 -0.00001 0.00000 -0.01203 -0.01203 -0.01120 D84 -1.85299 0.00000 0.00000 -0.00730 -0.00730 -1.86029 D85 1.79282 0.00001 0.00000 -0.00923 -0.00924 1.78358 D86 2.32626 0.00001 0.00000 -0.00522 -0.00524 2.32101 D87 1.85430 -0.00001 0.00000 -0.00864 -0.00864 1.84565 D88 0.00047 0.00001 0.00000 -0.00391 -0.00392 -0.00345 D89 -2.63690 0.00001 0.00000 -0.00584 -0.00586 -2.64276 D90 -1.31856 -0.00001 0.00000 -0.00720 -0.00721 -1.32577 D91 -1.79052 -0.00003 0.00000 -0.01062 -0.01061 -1.80113 D92 2.63884 -0.00002 0.00000 -0.00589 -0.00588 2.63296 D93 0.00147 -0.00001 0.00000 -0.00782 -0.00782 -0.00635 D94 -1.82757 0.00002 0.00000 0.00220 0.00222 -1.82534 D95 1.31678 0.00001 0.00000 0.00265 0.00266 1.31944 D96 -1.94129 0.00002 0.00000 0.00832 0.00834 -1.93295 D97 1.20306 0.00001 0.00000 0.00877 0.00878 1.21184 D98 0.00850 0.00001 0.00000 0.00547 0.00548 0.01398 D99 -3.13034 0.00000 0.00000 0.00592 0.00591 -3.12443 D100 2.67937 0.00001 0.00000 0.00784 0.00785 2.68722 D101 -0.45947 0.00000 0.00000 0.00829 0.00829 -0.45118 D102 -0.01431 -0.00002 0.00000 -0.00475 -0.00475 -0.01907 D103 3.12510 -0.00001 0.00000 -0.00511 -0.00510 3.12001 D104 0.00018 -0.00001 0.00000 -0.00644 -0.00643 -0.00626 D105 -2.16523 -0.00003 0.00000 -0.00715 -0.00713 -2.17235 D106 2.08843 0.00000 0.00000 -0.00611 -0.00611 2.08232 D107 2.16572 -0.00001 0.00000 -0.00587 -0.00588 2.15984 D108 0.00031 -0.00003 0.00000 -0.00658 -0.00657 -0.00626 D109 -2.02922 0.00000 0.00000 -0.00554 -0.00555 -2.03477 D110 -2.08824 0.00000 0.00000 -0.00625 -0.00626 -2.09449 D111 2.02955 -0.00003 0.00000 -0.00696 -0.00695 2.02260 D112 0.00002 0.00001 0.00000 -0.00593 -0.00593 -0.00591 D113 -0.73956 -0.00003 0.00000 -0.01212 -0.01212 -0.75169 D114 1.45855 0.00001 0.00000 -0.01133 -0.01135 1.44720 D115 -2.76371 -0.00004 0.00000 -0.01287 -0.01288 -2.77659 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.032098 0.001800 NO RMS Displacement 0.006750 0.001200 NO Predicted change in Energy=-2.278199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210213 -0.811919 0.701998 2 6 0 -2.211563 -0.816955 -0.694891 3 6 0 -1.342873 0.049684 -1.356729 4 6 0 -1.334595 0.055297 1.354323 5 1 0 -2.762987 -1.579973 1.261759 6 1 0 -2.762012 -1.591681 -1.247755 7 1 0 -1.180954 -0.043257 -2.442979 8 1 0 -1.165940 -0.032931 2.440063 9 6 0 1.477934 -0.098265 -1.134231 10 6 0 0.414704 -1.047816 -0.706605 11 6 0 0.412334 -1.054944 0.703234 12 6 0 1.477160 -0.113631 1.144618 13 8 0 2.087267 0.455527 0.009015 14 1 0 0.123164 -1.878596 -1.353569 15 1 0 0.113451 -1.890046 1.341122 16 8 0 1.912530 0.248191 2.225938 17 8 0 1.913283 0.278820 -2.210371 18 6 0 -1.028632 1.384764 0.755794 19 1 0 -0.040371 1.763866 1.133958 20 1 0 -1.807640 2.107453 1.128794 21 6 0 -1.037952 1.382695 -0.765642 22 1 0 -0.056975 1.766840 -1.157435 23 1 0 -1.825884 2.099885 -1.130410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396898 0.000000 3 C 2.394367 1.394172 0.000000 4 C 1.394380 2.393569 2.711071 0.000000 5 H 1.099454 2.171346 3.395436 2.173242 0.000000 6 H 2.171186 1.099479 2.172536 3.394240 2.509541 7 H 3.397219 2.171768 1.102177 3.801687 4.311544 8 H 2.172141 3.396462 3.801810 1.102297 2.516406 9 C 4.181323 3.784432 2.833434 3.758564 5.091330 10 C 2.988310 2.636421 2.171692 2.919646 3.775629 11 C 2.633784 2.982655 2.923081 2.169865 3.266539 12 C 3.778919 4.181523 3.773062 2.824620 4.488065 13 O 4.533759 4.538131 3.714273 3.698537 5.407180 14 H 3.287522 2.647997 2.422300 3.632862 3.906275 15 H 2.640123 3.271477 3.627924 2.425154 2.894191 16 O 4.521419 5.164680 4.844849 3.367602 5.111975 17 O 5.164767 4.528991 3.373983 4.827600 6.113780 18 C 2.494883 2.889875 2.518718 1.489743 3.471837 19 H 3.395507 3.836587 3.292181 2.154713 4.313958 20 H 2.977743 3.470035 3.260099 2.118013 3.811493 21 C 2.888683 2.494159 1.489725 2.518777 3.982901 22 H 3.839781 3.395908 2.154502 3.297063 4.937222 23 H 3.461795 2.974286 2.118453 3.255089 4.487982 6 7 8 9 10 6 H 0.000000 7 H 2.515139 0.000000 8 H 4.310122 4.883076 0.000000 9 C 4.496702 2.964040 4.446337 0.000000 10 C 3.268051 2.563251 3.664689 1.488277 0.000000 11 C 3.764429 3.668887 2.559694 2.329595 1.409859 12 C 5.087107 4.465577 2.944600 2.278901 2.329922 13 O 5.411658 4.116106 4.090470 1.408894 2.360004 14 H 2.901337 2.501201 4.411339 2.247908 1.092591 15 H 3.880669 4.405171 2.508663 3.346590 2.234567 16 O 6.107620 5.608331 3.098687 3.405824 3.538774 17 O 5.126772 3.119639 5.586174 1.220573 2.503401 18 C 3.984726 3.506365 2.205782 3.471951 3.184222 19 H 4.933516 4.166665 2.490240 3.304158 3.391212 20 H 4.499156 4.216142 2.590839 4.558670 4.273549 21 C 3.471560 2.206184 3.506697 2.942581 2.832151 22 H 4.313357 2.488455 4.172645 2.415596 2.889293 23 H 3.810219 2.594577 4.211022 3.968261 3.886883 11 12 13 14 15 11 C 0.000000 12 C 1.488201 0.000000 13 O 2.359843 1.409173 0.000000 14 H 2.234382 3.345048 3.341027 0.000000 15 H 1.092533 2.248102 3.342480 2.694733 0.000000 16 O 2.503472 1.220539 2.233444 4.531879 2.931151 17 O 3.538484 3.405903 2.233197 2.931396 4.533925 18 C 2.833958 2.945397 3.336163 4.052846 3.517292 19 H 2.887240 2.414127 2.739359 4.413849 3.663012 20 H 3.887176 3.965271 4.376421 5.077274 4.440233 21 C 3.194215 3.494835 3.350631 3.511391 4.058943 22 H 3.412448 3.345025 2.770906 3.655150 4.432228 23 H 4.280749 4.580994 4.394877 4.435865 5.078291 16 17 18 19 20 16 O 0.000000 17 O 4.436415 0.000000 18 C 3.479017 4.321587 0.000000 19 H 2.702502 4.148091 1.124005 0.000000 20 H 4.301191 5.323456 1.126171 1.800366 0.000000 21 C 4.352241 3.466348 1.521466 2.179206 2.169466 22 H 4.199102 2.684175 2.179574 2.291454 2.899601 23 H 5.354398 4.296971 2.169049 2.903158 2.259290 21 22 23 21 C 0.000000 22 H 1.124004 0.000000 23 H 1.126167 1.800191 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 -2.301532 0.720088 0.655001 2 6 0 -2.312147 -0.676674 0.671317 3 6 0 -1.384104 -1.350916 -0.121053 4 6 0 -1.358180 1.359896 -0.148136 5 1 0 -2.907716 1.289602 1.374025 6 1 0 -2.923597 -1.219683 1.406248 7 1 0 -1.236658 -2.437233 -0.007163 8 1 0 -1.189845 2.445373 -0.056153 9 6 0 1.418556 -1.143286 0.239972 10 6 0 0.288729 -0.701417 1.102069 11 6 0 0.294789 0.708421 1.097493 12 6 0 1.431105 1.135578 0.236641 13 8 0 2.075617 -0.008360 -0.275000 14 1 0 -0.069447 -1.339518 1.913421 15 1 0 -0.062866 1.355183 1.902111 16 8 0 1.899677 2.211231 -0.099701 17 8 0 1.874549 -2.225109 -0.093987 18 6 0 -0.955503 0.748188 -1.445441 19 1 0 0.061184 1.117411 -1.751070 20 1 0 -1.674722 1.119393 -2.228506 21 6 0 -0.974629 -0.773096 -1.431676 22 1 0 0.030282 -1.173789 -1.736608 23 1 0 -1.707858 -1.139520 -2.203921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205194 0.8808319 0.6754721 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 470.5869550706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003437 0.000254 0.003292 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504135770531E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188719 0.000083791 -0.000095248 2 6 -0.000176891 0.000096278 -0.000076593 3 6 -0.000024493 0.000039326 0.000135414 4 6 -0.000220927 -0.000043793 0.000216705 5 1 0.000089212 -0.000050808 0.000008689 6 1 -0.000053925 0.000003039 0.000011465 7 1 0.000115320 -0.000026874 0.000005142 8 1 -0.000021506 0.000000758 0.000008243 9 6 -0.000110037 -0.000280170 -0.000600172 10 6 0.000016943 -0.000217850 -0.000151095 11 6 0.000135509 -0.000035505 0.000117996 12 6 -0.000164695 -0.000026192 0.000403396 13 8 0.000542837 0.000414926 0.000148803 14 1 -0.000083913 0.000023916 0.000011244 15 1 -0.000012653 -0.000037063 -0.000023207 16 8 -0.000065225 -0.000017278 0.000059425 17 8 -0.000054302 0.000019514 -0.000088819 18 6 -0.000025038 -0.000008840 0.000322318 19 1 0.000012675 -0.000004311 0.000059250 20 1 -0.000011888 0.000008327 0.000058212 21 6 -0.000058331 0.000090150 -0.000394724 22 1 0.000023489 -0.000009702 -0.000016015 23 1 -0.000040881 -0.000021639 -0.000120429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600172 RMS 0.000161733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644988 RMS 0.000078642 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 18 19 21 22 23 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05093 0.00047 0.00301 0.00573 0.00712 Eigenvalues --- 0.00945 0.01168 0.01416 0.01521 0.01757 Eigenvalues --- 0.01929 0.02137 0.02306 0.02475 0.02497 Eigenvalues --- 0.02702 0.02955 0.03050 0.03277 0.03440 Eigenvalues --- 0.03668 0.03907 0.04077 0.04132 0.04181 Eigenvalues --- 0.04499 0.05226 0.05503 0.05646 0.06413 Eigenvalues --- 0.06912 0.07380 0.07725 0.09204 0.09316 Eigenvalues --- 0.10102 0.11605 0.13061 0.13960 0.18423 Eigenvalues --- 0.27758 0.30459 0.32372 0.36659 0.37985 Eigenvalues --- 0.38821 0.39587 0.39867 0.40283 0.40465 Eigenvalues --- 0.41053 0.41583 0.41829 0.42066 0.43319 Eigenvalues --- 0.50524 0.54990 0.64623 0.66741 0.70675 Eigenvalues --- 0.81010 1.61311 1.62636 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D52 1 -0.46432 -0.41304 0.17996 -0.17206 -0.15802 D53 D36 D38 D37 D21 1 -0.15785 0.15663 0.15357 0.14906 -0.14627 RFO step: Lambda0=3.401502114D-07 Lambda=-1.29544655D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757703 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00003707 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63976 0.00001 0.00000 -0.00008 -0.00006 2.63969 R2 2.63500 -0.00007 0.00000 -0.00007 -0.00006 2.63494 R3 2.07767 0.00000 0.00000 0.00003 0.00003 2.07770 R4 4.97713 -0.00001 0.00000 0.00335 0.00335 4.98048 R5 2.63460 0.00000 0.00000 0.00028 0.00030 2.63490 R6 2.07771 0.00002 0.00000 0.00002 0.00002 2.07774 R7 4.98211 0.00004 0.00000 -0.00374 -0.00375 4.97836 R8 2.08281 0.00001 0.00000 0.00013 0.00013 2.08294 R9 4.10390 0.00002 0.00000 -0.00197 -0.00200 4.10190 R10 2.81517 -0.00005 0.00000 0.00030 0.00029 2.81547 R11 2.08304 0.00000 0.00000 -0.00009 -0.00009 2.08295 R12 4.10045 0.00013 0.00000 0.00086 0.00084 4.10130 R13 2.81521 0.00004 0.00000 0.00004 0.00004 2.81525 R14 2.81244 0.00013 0.00000 -0.00016 -0.00017 2.81227 R15 2.66242 0.00064 0.00000 0.00101 0.00102 2.66345 R16 2.30655 0.00006 0.00000 -0.00008 -0.00008 2.30647 R17 4.56481 0.00005 0.00000 0.00022 0.00024 4.56506 R18 2.66425 0.00027 0.00000 0.00028 0.00025 2.66450 R19 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06466 R20 2.81229 0.00012 0.00000 0.00007 0.00006 2.81235 R21 2.06459 0.00002 0.00000 0.00012 0.00012 2.06471 R22 2.66295 0.00047 0.00000 0.00070 0.00070 2.66365 R23 2.30648 0.00002 0.00000 -0.00003 -0.00003 2.30646 R24 2.12406 0.00003 0.00000 -0.00001 -0.00001 2.12405 R25 2.12816 0.00003 0.00000 0.00000 0.00000 2.12816 R26 2.87515 0.00049 0.00000 0.00076 0.00076 2.87591 R27 2.12406 0.00005 0.00000 0.00004 0.00006 2.12412 R28 2.12815 0.00005 0.00000 -0.00003 -0.00003 2.12811 A1 2.06085 0.00013 0.00000 0.00047 0.00045 2.06130 A2 2.10147 -0.00005 0.00000 -0.00016 -0.00015 2.10132 A3 1.57190 0.00006 0.00000 0.00118 0.00116 1.57306 A4 2.10832 -0.00008 0.00000 -0.00035 -0.00034 2.10798 A5 2.02187 -0.00005 0.00000 -0.00063 -0.00061 2.02126 A6 2.06221 -0.00001 0.00000 -0.00051 -0.00052 2.06169 A7 2.10118 -0.00002 0.00000 0.00022 0.00022 2.10140 A8 1.57459 -0.00001 0.00000 -0.00106 -0.00108 1.57352 A9 2.10743 0.00003 0.00000 0.00012 0.00013 2.10756 A10 2.02059 -0.00001 0.00000 -0.00044 -0.00043 2.02016 A11 2.10247 0.00001 0.00000 0.00032 0.00032 2.10279 A12 2.08909 0.00001 0.00000 0.00031 0.00032 2.08942 A13 1.70472 -0.00007 0.00000 -0.00146 -0.00145 1.70328 A14 2.02242 -0.00002 0.00000 -0.00051 -0.00051 2.02191 A15 1.73936 0.00006 0.00000 0.00223 0.00219 1.74156 A16 2.10261 0.00005 0.00000 0.00007 0.00007 2.10268 A17 2.08983 -0.00006 0.00000 -0.00083 -0.00082 2.08900 A18 1.70260 0.00002 0.00000 0.00002 0.00004 1.70263 A19 2.02165 0.00001 0.00000 0.00050 0.00050 2.02215 A20 1.74235 0.00001 0.00000 -0.00064 -0.00067 1.74167 A21 1.90351 -0.00002 0.00000 -0.00018 -0.00019 1.90331 A22 2.35357 -0.00004 0.00000 -0.00013 -0.00013 2.35344 A23 1.61225 -0.00001 0.00000 -0.00090 -0.00095 1.61129 A24 2.02610 0.00006 0.00000 0.00031 0.00033 2.02643 A25 1.54991 -0.00001 0.00000 -0.01351 -0.01349 1.53642 A26 1.55043 0.00000 0.00000 0.01015 0.01018 1.56060 A27 2.28771 -0.00003 0.00000 -0.00163 -0.00166 2.28605 A28 1.56512 -0.00001 0.00000 0.00376 0.00375 1.56887 A29 1.37292 0.00000 0.00000 -0.00369 -0.00367 1.36924 A30 1.74135 -0.00003 0.00000 -0.00344 -0.00343 1.73791 A31 1.87607 -0.00002 0.00000 -0.00109 -0.00112 1.87495 A32 1.56185 0.00001 0.00000 0.00247 0.00248 1.56433 A33 1.86685 0.00005 0.00000 0.00043 0.00044 1.86729 A34 2.10090 -0.00001 0.00000 0.00057 0.00057 2.10147 A35 2.19918 -0.00002 0.00000 -0.00019 -0.00019 2.19899 A36 1.57153 -0.00004 0.00000 -0.00379 -0.00380 1.56774 A37 2.28397 -0.00004 0.00000 0.00290 0.00288 2.28685 A38 1.36781 0.00002 0.00000 0.00293 0.00294 1.37075 A39 1.87425 0.00000 0.00000 0.00119 0.00116 1.87541 A40 1.73495 -0.00002 0.00000 0.00442 0.00443 1.73939 A41 1.56646 -0.00002 0.00000 -0.00273 -0.00272 1.56373 A42 1.86731 0.00008 0.00000 -0.00015 -0.00014 1.86717 A43 2.19960 -0.00005 0.00000 -0.00060 -0.00060 2.19900 A44 2.10140 -0.00001 0.00000 -0.00042 -0.00042 2.10098 A45 1.90312 0.00001 0.00000 0.00019 0.00018 1.90330 A46 2.35391 -0.00010 0.00000 -0.00012 -0.00011 2.35380 A47 2.02615 0.00009 0.00000 -0.00007 -0.00007 2.02608 A48 1.88379 -0.00013 0.00000 -0.00025 -0.00024 1.88355 A49 1.92452 -0.00003 0.00000 -0.00029 -0.00029 1.92423 A50 1.87292 0.00000 0.00000 -0.00008 -0.00007 1.87284 A51 1.98154 -0.00004 0.00000 -0.00030 -0.00031 1.98122 A52 1.85492 -0.00002 0.00000 0.00017 0.00016 1.85509 A53 1.92014 0.00005 0.00000 0.00024 0.00024 1.92038 A54 1.90481 0.00004 0.00000 0.00030 0.00030 1.90512 A55 1.98148 -0.00005 0.00000 -0.00006 -0.00007 1.98141 A56 1.92426 -0.00004 0.00000 -0.00011 -0.00013 1.92412 A57 1.87352 -0.00003 0.00000 -0.00031 -0.00031 1.87322 A58 1.92064 0.00007 0.00000 -0.00042 -0.00041 1.92023 A59 1.90426 0.00006 0.00000 0.00069 0.00069 1.90495 A60 1.85467 -0.00001 0.00000 0.00026 0.00027 1.85494 A61 1.86224 0.00003 0.00000 0.00337 0.00332 1.86555 D1 -0.00564 0.00005 0.00000 0.00525 0.00526 -0.00039 D2 2.96888 0.00002 0.00000 0.00412 0.00412 2.97299 D3 0.86724 0.00004 0.00000 0.00531 0.00529 0.87253 D4 -2.97907 0.00005 0.00000 0.00557 0.00557 -2.97349 D5 -0.00455 0.00002 0.00000 0.00444 0.00444 -0.00011 D6 -2.10619 0.00004 0.00000 0.00562 0.00561 -2.10057 D7 -0.87763 0.00001 0.00000 0.00556 0.00558 -0.87205 D8 2.09689 -0.00002 0.00000 0.00443 0.00444 2.10133 D9 -0.00474 0.00000 0.00000 0.00562 0.00561 0.00087 D10 -2.94738 -0.00001 0.00000 -0.00145 -0.00145 -2.94883 D11 0.60111 -0.00003 0.00000 -0.00083 -0.00084 0.60026 D12 0.02536 0.00000 0.00000 -0.00175 -0.00175 0.02361 D13 -2.70934 -0.00002 0.00000 -0.00113 -0.00114 -2.71049 D14 0.00887 0.00000 0.00000 -0.01051 -0.01050 -0.00163 D15 1.97702 0.00006 0.00000 -0.01321 -0.01322 1.96380 D16 -2.20587 0.00004 0.00000 -0.01041 -0.01040 -2.21627 D17 2.17755 -0.00004 0.00000 -0.01020 -0.01019 2.16736 D18 -2.13749 0.00002 0.00000 -0.01290 -0.01291 -2.15040 D19 -0.03719 0.00001 0.00000 -0.01010 -0.01009 -0.04728 D20 2.95293 -0.00007 0.00000 -0.00297 -0.00298 2.94995 D21 -0.59568 -0.00008 0.00000 -0.00273 -0.00272 -0.59840 D22 -0.02097 -0.00004 0.00000 -0.00185 -0.00185 -0.02282 D23 2.71361 -0.00004 0.00000 -0.00160 -0.00158 2.71202 D24 -1.95398 -0.00005 0.00000 -0.01404 -0.01403 -1.96802 D25 0.00886 0.00000 0.00000 -0.01049 -0.01049 -0.00163 D26 2.22401 -0.00002 0.00000 -0.01106 -0.01107 2.21294 D27 2.15970 -0.00002 0.00000 -0.01352 -0.01351 2.14619 D28 -2.16064 0.00003 0.00000 -0.00997 -0.00997 -2.17061 D29 0.05451 0.00001 0.00000 -0.01054 -0.01055 0.04396 D30 1.19660 -0.00004 0.00000 -0.01041 -0.01042 1.18619 D31 3.14068 0.00000 0.00000 -0.01167 -0.01167 3.12901 D32 -0.91118 -0.00002 0.00000 -0.01116 -0.01116 -0.92234 D33 -0.86306 -0.00002 0.00000 -0.01004 -0.01004 -0.87310 D34 1.08101 0.00002 0.00000 -0.01130 -0.01129 1.06972 D35 -2.97085 0.00000 0.00000 -0.01079 -0.01078 -2.98163 D36 0.57622 0.00001 0.00000 -0.00459 -0.00460 0.57162 D37 2.74035 0.00004 0.00000 -0.00528 -0.00529 2.73506 D38 -1.52977 -0.00001 0.00000 -0.00520 -0.00521 -1.53498 D39 -2.95436 0.00001 0.00000 -0.00418 -0.00417 -2.95853 D40 -0.79022 0.00004 0.00000 -0.00486 -0.00486 -0.79509 D41 1.22284 -0.00001 0.00000 -0.00479 -0.00478 1.21805 D42 -1.14831 -0.00004 0.00000 -0.00481 -0.00480 -1.15311 D43 1.01583 -0.00001 0.00000 -0.00549 -0.00549 1.01033 D44 3.02889 -0.00006 0.00000 -0.00541 -0.00541 3.02348 D45 -3.12153 -0.00007 0.00000 -0.01141 -0.01141 -3.13295 D46 -1.18009 0.00001 0.00000 -0.00944 -0.00943 -1.18953 D47 0.92849 -0.00001 0.00000 -0.00997 -0.00997 0.91851 D48 -1.06250 -0.00005 0.00000 -0.01104 -0.01105 -1.07355 D49 0.87893 0.00003 0.00000 -0.00907 -0.00907 0.86987 D50 2.98752 0.00001 0.00000 -0.00960 -0.00961 2.97791 D51 -2.73291 0.00001 0.00000 -0.00616 -0.00614 -2.73905 D52 1.53712 0.00005 0.00000 -0.00616 -0.00615 1.53097 D53 -0.56919 0.00003 0.00000 -0.00629 -0.00629 -0.57547 D54 0.79737 -0.00001 0.00000 -0.00549 -0.00549 0.79188 D55 -1.21580 0.00002 0.00000 -0.00549 -0.00549 -1.22129 D56 2.96109 0.00000 0.00000 -0.00562 -0.00563 2.95546 D57 -1.00762 -0.00004 0.00000 -0.00531 -0.00532 -1.01294 D58 -3.02079 0.00000 0.00000 -0.00531 -0.00532 -3.02611 D59 1.15610 -0.00003 0.00000 -0.00544 -0.00546 1.15064 D60 1.82359 0.00001 0.00000 0.00276 0.00274 1.82633 D61 1.94314 -0.00002 0.00000 -0.00459 -0.00461 1.93853 D62 -0.00815 -0.00001 0.00000 -0.00217 -0.00216 -0.01032 D63 -2.67872 -0.00003 0.00000 -0.00362 -0.00363 -2.68235 D64 -1.32272 0.00004 0.00000 0.00395 0.00395 -1.31878 D65 -1.20317 0.00001 0.00000 -0.00340 -0.00340 -1.20657 D66 3.12872 0.00002 0.00000 -0.00098 -0.00096 3.12776 D67 0.45816 0.00000 0.00000 -0.00243 -0.00243 0.45573 D68 0.26058 0.00002 0.00000 0.01737 0.01736 0.27793 D69 0.38013 -0.00001 0.00000 0.01002 0.01001 0.39013 D70 -1.57116 0.00000 0.00000 0.01244 0.01245 -1.55871 D71 2.04146 -0.00002 0.00000 0.01099 0.01098 2.05244 D72 0.01691 -0.00001 0.00000 -0.00068 -0.00068 0.01623 D73 -3.12095 -0.00003 0.00000 -0.00162 -0.00163 -3.12259 D74 1.62435 -0.00003 0.00000 -0.00629 -0.00634 1.61801 D75 0.08429 -0.00001 0.00000 -0.01733 -0.01734 0.06694 D76 -1.81867 0.00001 0.00000 -0.01666 -0.01671 -1.83538 D77 2.43773 -0.00005 0.00000 -0.01708 -0.01706 2.42067 D78 -0.00470 0.00000 0.00000 0.00556 0.00556 0.00086 D79 -0.48006 0.00005 0.00000 0.00945 0.00947 -0.47059 D80 -2.32916 0.00004 0.00000 0.00405 0.00407 -2.32509 D81 1.31472 0.00000 0.00000 0.00650 0.00651 1.32123 D82 0.46416 0.00000 0.00000 0.00961 0.00959 0.47375 D83 -0.01120 0.00004 0.00000 0.01350 0.01350 0.00230 D84 -1.86029 0.00004 0.00000 0.00810 0.00809 -1.85220 D85 1.78358 0.00000 0.00000 0.01054 0.01053 1.79411 D86 2.32101 -0.00002 0.00000 0.00548 0.00545 2.32646 D87 1.84565 0.00003 0.00000 0.00936 0.00935 1.85501 D88 -0.00345 0.00002 0.00000 0.00396 0.00395 0.00051 D89 -2.64276 -0.00002 0.00000 0.00641 0.00639 -2.63636 D90 -1.32577 0.00001 0.00000 0.00731 0.00730 -1.31847 D91 -1.80113 0.00005 0.00000 0.01120 0.01121 -1.78992 D92 2.63296 0.00005 0.00000 0.00580 0.00581 2.63877 D93 -0.00635 0.00001 0.00000 0.00825 0.00825 0.00190 D94 -1.82534 -0.00002 0.00000 -0.00056 -0.00053 -1.82587 D95 1.31944 -0.00001 0.00000 -0.00035 -0.00033 1.31911 D96 -1.93295 -0.00004 0.00000 -0.00752 -0.00749 -1.94044 D97 1.21184 -0.00003 0.00000 -0.00731 -0.00730 1.20454 D98 0.01398 -0.00002 0.00000 -0.00452 -0.00452 0.00946 D99 -3.12443 -0.00001 0.00000 -0.00431 -0.00432 -3.12875 D100 2.68722 0.00000 0.00000 -0.00688 -0.00686 2.68036 D101 -0.45118 0.00001 0.00000 -0.00666 -0.00667 -0.45785 D102 -0.01907 0.00002 0.00000 0.00315 0.00315 -0.01591 D103 3.12001 0.00001 0.00000 0.00298 0.00300 3.12301 D104 -0.00626 0.00002 0.00000 0.00849 0.00849 0.00224 D105 -2.17235 0.00005 0.00000 0.00901 0.00903 -2.16332 D106 2.08232 -0.00001 0.00000 0.00854 0.00854 2.09086 D107 2.15984 -0.00001 0.00000 0.00807 0.00807 2.16791 D108 -0.00626 0.00002 0.00000 0.00859 0.00861 0.00235 D109 -2.03477 -0.00004 0.00000 0.00812 0.00812 -2.02665 D110 -2.09449 0.00002 0.00000 0.00858 0.00858 -2.08591 D111 2.02260 0.00005 0.00000 0.00910 0.00912 2.03171 D112 -0.00591 -0.00001 0.00000 0.00863 0.00862 0.00271 D113 -0.75169 0.00003 0.00000 0.01304 0.01303 -0.73865 D114 1.44720 -0.00001 0.00000 0.01257 0.01256 1.45976 D115 -2.77659 0.00009 0.00000 0.01332 0.01331 -2.76327 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.035541 0.001800 NO RMS Displacement 0.007577 0.001200 NO Predicted change in Energy=-6.365328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210865 -0.814480 0.698937 2 6 0 -2.210841 -0.813906 -0.697928 3 6 0 -1.338724 0.053275 -1.354864 4 6 0 -1.338240 0.052016 1.356145 5 1 0 -2.762115 -1.586383 1.254929 6 1 0 -2.761971 -1.585393 -1.254655 7 1 0 -1.173212 -0.036892 -2.440875 8 1 0 -1.171775 -0.039576 2.441893 9 6 0 1.477237 -0.108185 -1.142018 10 6 0 0.412801 -1.052019 -0.705148 11 6 0 0.414105 -1.050410 0.704842 12 6 0 1.478942 -0.104980 1.137418 13 8 0 2.089572 0.453586 -0.003613 14 1 0 0.115764 -1.885554 -1.346009 15 1 0 0.119833 -1.883052 1.348174 16 8 0 1.914183 0.266886 2.215362 17 8 0 1.910849 0.260013 -2.221882 18 6 0 -1.034654 1.384146 0.762288 19 1 0 -0.050907 1.767096 1.148249 20 1 0 -1.819837 2.102217 1.131246 21 6 0 -1.033256 1.384465 -0.759579 22 1 0 -0.047819 1.765294 -1.143427 23 1 0 -1.815839 2.104844 -1.129486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396865 0.000000 3 C 2.394102 1.394330 0.000000 4 C 1.394350 2.393841 2.711009 0.000000 5 H 1.099472 2.171238 3.394928 2.173020 0.000000 6 H 2.171301 1.099491 2.172765 3.394761 2.509584 7 H 3.397026 2.172162 1.102245 3.801645 4.310974 8 H 2.172114 3.396723 3.801560 1.102247 2.516084 9 C 4.182113 3.781162 2.828606 3.767413 5.089453 10 C 2.985213 2.634435 2.170632 2.921295 3.769288 11 C 2.635558 2.985640 2.921116 2.170312 3.267757 12 C 3.782899 4.181575 3.765070 2.830017 4.493876 13 O 4.538207 4.536757 3.706661 3.709460 5.411494 14 H 3.277531 2.642259 2.423772 3.629042 3.890574 15 H 2.644902 3.280495 3.630862 2.422917 2.898677 16 O 4.526027 5.164417 4.834620 3.370857 5.121016 17 O 5.164711 4.523723 3.369597 4.837574 6.110154 18 C 2.494282 2.889131 2.519128 1.489765 3.471435 19 H 3.395855 3.838653 3.295638 2.154517 4.313682 20 H 2.974376 3.464468 3.257357 2.117980 3.809062 21 C 2.889531 2.494663 1.489880 2.518874 3.984111 22 H 3.837748 3.395498 2.154565 3.293686 4.934902 23 H 3.467222 2.976805 2.118341 3.258921 4.495112 6 7 8 9 10 6 H 0.000000 7 H 2.515776 0.000000 8 H 4.310771 4.882769 0.000000 9 C 4.490626 2.952456 4.457174 0.000000 10 C 3.265827 2.560990 3.666032 1.488188 0.000000 11 C 3.770053 3.666379 2.560107 2.330007 1.409991 12 C 5.089104 4.454519 2.955035 2.279439 2.329933 13 O 5.409252 4.102021 4.106104 1.409435 2.360203 14 H 2.894789 2.505542 4.406086 2.248169 1.092572 15 H 3.894626 4.408760 2.502574 3.345707 2.234407 16 O 6.110514 5.595073 3.109401 3.406406 3.538790 17 O 5.116278 3.106050 5.598493 1.220530 2.503210 18 C 3.983698 3.506964 2.206096 3.487554 3.191143 19 H 4.935889 4.170822 2.488759 3.331250 3.405512 20 H 4.492061 4.213545 2.593271 4.574309 4.278577 21 C 3.471832 2.206037 3.506638 2.945648 2.833814 22 H 4.313479 2.489529 4.168376 2.415723 2.888167 23 H 3.811651 2.592247 4.215223 3.967619 3.887503 11 12 13 14 15 11 C 0.000000 12 C 1.488233 0.000000 13 O 2.360318 1.409545 0.000000 14 H 2.234382 3.346058 3.342083 0.000000 15 H 1.092595 2.247918 3.341717 2.694187 0.000000 16 O 2.503432 1.220526 2.233712 4.533285 2.931542 17 O 3.538808 3.406561 2.233860 2.931371 4.532743 18 C 2.833597 2.945570 3.348632 4.057008 3.514354 19 H 2.889842 2.417689 2.762923 4.426167 3.659604 20 H 3.887335 3.969092 4.391966 5.077958 4.437538 21 C 3.188731 3.482554 3.345157 3.515277 4.055725 22 H 3.399656 3.321321 2.754667 3.660121 4.421155 23 H 4.277036 4.569218 4.387080 4.438608 5.078281 16 17 18 19 20 16 O 0.000000 17 O 4.437251 0.000000 18 C 3.472080 4.341075 0.000000 19 H 2.692757 4.180618 1.124000 0.000000 20 H 4.299611 5.343707 1.126174 1.800475 0.000000 21 C 4.334358 3.474259 1.521868 2.179731 2.170046 22 H 4.168470 2.695425 2.179649 2.291679 2.903051 23 H 5.336587 4.299411 2.169899 2.901230 2.260737 21 22 23 21 C 0.000000 22 H 1.124036 0.000000 23 H 1.126149 1.800384 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 -2.308076 0.694003 0.665450 2 6 0 -2.305269 -0.702856 0.662450 3 6 0 -1.368594 -1.356565 -0.137214 4 6 0 -1.373526 1.354433 -0.131207 5 1 0 -2.917382 1.247534 1.394276 6 1 0 -2.912240 -1.262040 1.388935 7 1 0 -1.208269 -2.442440 -0.036640 8 1 0 -1.216619 2.440309 -0.025362 9 6 0 1.426582 -1.138888 0.237773 10 6 0 0.292760 -0.705738 1.098896 11 6 0 0.291417 0.704253 1.099844 12 6 0 1.424052 1.140550 0.238671 13 8 0 2.077532 0.001689 -0.273945 14 1 0 -0.065392 -1.348708 1.906379 15 1 0 -0.066431 1.345477 1.908880 16 8 0 1.884133 2.219985 -0.097229 17 8 0 1.888993 -2.217263 -0.098347 18 6 0 -0.968598 0.763640 -1.437498 19 1 0 0.040606 1.152116 -1.744044 20 1 0 -1.697769 1.132517 -2.212422 21 6 0 -0.964194 -0.758218 -1.440358 22 1 0 0.048044 -1.139550 -1.745999 23 1 0 -1.689148 -1.128195 -2.218670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202062 0.8806103 0.6752863 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 470.5485287969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003728 -0.000151 -0.003366 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194024386E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057329 -0.000003819 -0.000109171 2 6 -0.000045427 0.000059148 0.000035099 3 6 -0.000005379 0.000078917 0.000058795 4 6 -0.000037515 0.000019333 0.000049334 5 1 0.000010660 -0.000005806 -0.000000450 6 1 -0.000010481 -0.000005091 0.000019133 7 1 0.000025546 -0.000017569 0.000006017 8 1 0.000002066 0.000010394 0.000003163 9 6 -0.000041289 -0.000066279 -0.000127243 10 6 0.000006824 -0.000028127 -0.000080080 11 6 0.000042010 -0.000059238 0.000111809 12 6 -0.000014986 -0.000004688 0.000080222 13 8 0.000099334 0.000116516 0.000017930 14 1 -0.000000425 -0.000005945 0.000003050 15 1 -0.000036499 -0.000004527 -0.000016265 16 8 -0.000026539 -0.000006941 0.000042072 17 8 -0.000002976 0.000027690 -0.000034463 18 6 0.000002713 -0.000033597 0.000121119 19 1 0.000015414 -0.000013019 0.000007578 20 1 0.000002274 0.000010077 0.000015280 21 6 -0.000022134 -0.000047401 -0.000151723 22 1 -0.000005637 -0.000009023 -0.000019135 23 1 -0.000014878 -0.000011006 -0.000032070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151723 RMS 0.000049025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160699 RMS 0.000023478 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 18 19 21 23 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04872 0.00110 0.00319 0.00543 0.00704 Eigenvalues --- 0.00981 0.01179 0.01433 0.01528 0.01746 Eigenvalues --- 0.01935 0.02136 0.02356 0.02477 0.02487 Eigenvalues --- 0.02704 0.02960 0.03040 0.03278 0.03443 Eigenvalues --- 0.03671 0.03900 0.04072 0.04116 0.04186 Eigenvalues --- 0.04500 0.05227 0.05513 0.05643 0.06365 Eigenvalues --- 0.06908 0.07378 0.07718 0.09181 0.09300 Eigenvalues --- 0.10098 0.11603 0.13078 0.14034 0.18418 Eigenvalues --- 0.27797 0.30574 0.32438 0.36728 0.37991 Eigenvalues --- 0.38853 0.39591 0.39867 0.40283 0.40463 Eigenvalues --- 0.41068 0.41592 0.41823 0.42130 0.43313 Eigenvalues --- 0.50708 0.55005 0.64625 0.67013 0.70674 Eigenvalues --- 0.81074 1.61325 1.62643 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D36 1 -0.45975 -0.41746 0.17675 -0.16991 0.15842 D53 D52 D38 D21 D37 1 -0.15819 -0.15725 0.15341 -0.15248 0.15080 RFO step: Lambda0=1.151757612D-08 Lambda=-9.75820425D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162570 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63969 -0.00005 0.00000 -0.00027 -0.00027 2.63942 R2 2.63494 0.00000 0.00000 0.00007 0.00007 2.63501 R3 2.07770 0.00000 0.00000 0.00004 0.00004 2.07774 R4 4.98048 -0.00001 0.00000 -0.00091 -0.00091 4.97957 R5 2.63490 -0.00001 0.00000 0.00016 0.00016 2.63507 R6 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R7 4.97836 0.00002 0.00000 0.00123 0.00123 4.97960 R8 2.08294 0.00000 0.00000 0.00002 0.00002 2.08296 R9 4.10190 0.00001 0.00000 -0.00109 -0.00109 4.10081 R10 2.81547 -0.00008 0.00000 -0.00009 -0.00009 2.81537 R11 2.08295 0.00000 0.00000 0.00000 0.00000 2.08294 R12 4.10130 0.00001 0.00000 0.00042 0.00042 4.10171 R13 2.81525 -0.00002 0.00000 0.00001 0.00001 2.81526 R14 2.81227 0.00003 0.00000 0.00005 0.00005 2.81231 R15 2.66345 0.00016 0.00000 0.00055 0.00056 2.66400 R16 2.30647 0.00004 0.00000 -0.00001 -0.00001 2.30646 R17 4.56506 -0.00001 0.00000 0.00098 0.00098 4.56604 R18 2.66450 0.00009 0.00000 0.00028 0.00028 2.66478 R19 2.06466 0.00000 0.00000 0.00002 0.00002 2.06468 R20 2.81235 0.00003 0.00000 -0.00010 -0.00010 2.81225 R21 2.06471 0.00000 0.00000 -0.00003 -0.00003 2.06467 R22 2.66365 0.00013 0.00000 0.00029 0.00029 2.66394 R23 2.30646 0.00003 0.00000 0.00002 0.00002 2.30648 R24 2.12405 0.00001 0.00000 0.00002 0.00002 2.12408 R25 2.12816 0.00001 0.00000 -0.00001 -0.00001 2.12815 R26 2.87591 0.00015 0.00000 0.00056 0.00056 2.87647 R27 2.12412 0.00000 0.00000 -0.00002 -0.00002 2.12410 R28 2.12811 0.00001 0.00000 0.00002 0.00002 2.12814 A1 2.06130 0.00003 0.00000 0.00023 0.00023 2.06153 A2 2.10132 -0.00001 0.00000 -0.00001 -0.00001 2.10132 A3 1.57306 0.00002 0.00000 0.00006 0.00006 1.57311 A4 2.10798 -0.00002 0.00000 -0.00024 -0.00024 2.10773 A5 2.02126 -0.00001 0.00000 -0.00053 -0.00053 2.02073 A6 2.06169 0.00001 0.00000 -0.00021 -0.00021 2.06148 A7 2.10140 -0.00002 0.00000 -0.00013 -0.00013 2.10126 A8 1.57352 0.00000 0.00000 0.00006 0.00005 1.57357 A9 2.10756 0.00001 0.00000 0.00030 0.00030 2.10785 A10 2.02016 0.00000 0.00000 0.00045 0.00045 2.02062 A11 2.10279 0.00000 0.00000 0.00001 0.00001 2.10280 A12 2.08942 0.00000 0.00000 -0.00035 -0.00035 2.08906 A13 1.70328 -0.00002 0.00000 -0.00075 -0.00075 1.70253 A14 2.02191 0.00000 0.00000 0.00009 0.00009 2.02200 A15 1.74156 0.00001 0.00000 0.00041 0.00041 1.74196 A16 2.10268 0.00002 0.00000 0.00018 0.00018 2.10286 A17 2.08900 -0.00003 0.00000 0.00000 0.00000 2.08900 A18 1.70263 0.00000 0.00000 -0.00010 -0.00010 1.70253 A19 2.02215 0.00000 0.00000 -0.00001 -0.00001 2.02214 A20 1.74167 0.00000 0.00000 0.00030 0.00030 1.74197 A21 1.90331 -0.00002 0.00000 -0.00001 -0.00001 1.90330 A22 2.35344 0.00001 0.00000 0.00012 0.00012 2.35356 A23 1.61129 -0.00001 0.00000 0.00025 0.00025 1.61154 A24 2.02643 0.00001 0.00000 -0.00011 -0.00011 2.02632 A25 1.53642 0.00000 0.00000 0.00259 0.00259 1.53901 A26 1.56060 -0.00001 0.00000 -0.00250 -0.00249 1.55811 A27 2.28605 -0.00001 0.00000 0.00025 0.00025 2.28630 A28 1.56887 -0.00001 0.00000 -0.00086 -0.00086 1.56802 A29 1.36924 0.00001 0.00000 0.00100 0.00100 1.37024 A30 1.73791 -0.00001 0.00000 0.00064 0.00064 1.73856 A31 1.87495 -0.00001 0.00000 0.00015 0.00014 1.87509 A32 1.56433 0.00001 0.00000 -0.00016 -0.00016 1.56416 A33 1.86729 0.00002 0.00000 -0.00006 -0.00006 1.86723 A34 2.10147 0.00000 0.00000 0.00002 0.00002 2.10149 A35 2.19899 -0.00001 0.00000 -0.00023 -0.00023 2.19875 A36 1.56774 -0.00002 0.00000 0.00075 0.00075 1.56849 A37 2.28685 -0.00002 0.00000 -0.00097 -0.00097 2.28588 A38 1.37075 0.00000 0.00000 -0.00090 -0.00090 1.36985 A39 1.87541 0.00000 0.00000 -0.00019 -0.00019 1.87522 A40 1.73939 -0.00001 0.00000 -0.00134 -0.00134 1.73805 A41 1.56373 0.00000 0.00000 0.00046 0.00046 1.56419 A42 1.86717 0.00002 0.00000 0.00017 0.00017 1.86733 A43 2.19900 -0.00002 0.00000 -0.00028 -0.00028 2.19872 A44 2.10098 0.00001 0.00000 0.00061 0.00061 2.10159 A45 1.90330 -0.00001 0.00000 -0.00001 -0.00002 1.90329 A46 2.35380 -0.00004 0.00000 -0.00029 -0.00029 2.35351 A47 2.02608 0.00005 0.00000 0.00031 0.00031 2.02639 A48 1.88355 -0.00001 0.00000 -0.00009 -0.00009 1.88347 A49 1.92423 0.00000 0.00000 -0.00005 -0.00005 1.92418 A50 1.87284 0.00000 0.00000 0.00009 0.00009 1.87293 A51 1.98122 -0.00001 0.00000 0.00002 0.00002 1.98124 A52 1.85509 0.00000 0.00000 -0.00003 -0.00003 1.85506 A53 1.92038 0.00001 0.00000 -0.00008 -0.00008 1.92030 A54 1.90512 0.00000 0.00000 0.00005 0.00005 1.90517 A55 1.98141 -0.00001 0.00000 -0.00026 -0.00027 1.98115 A56 1.92412 0.00000 0.00000 -0.00010 -0.00010 1.92403 A57 1.87322 -0.00001 0.00000 -0.00019 -0.00019 1.87302 A58 1.92023 0.00001 0.00000 0.00014 0.00014 1.92037 A59 1.90495 0.00002 0.00000 0.00033 0.00033 1.90528 A60 1.85494 -0.00001 0.00000 0.00011 0.00011 1.85505 A61 1.86555 0.00001 0.00000 -0.00098 -0.00098 1.86457 D1 -0.00039 0.00001 0.00000 0.00022 0.00022 -0.00017 D2 2.97299 0.00000 0.00000 -0.00009 -0.00009 2.97290 D3 0.87253 0.00001 0.00000 -0.00063 -0.00063 0.87190 D4 -2.97349 0.00000 0.00000 0.00034 0.00034 -2.97316 D5 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D6 -2.10057 0.00000 0.00000 -0.00051 -0.00051 -2.10109 D7 -0.87205 0.00000 0.00000 -0.00027 -0.00027 -0.87232 D8 2.10133 0.00000 0.00000 -0.00058 -0.00058 2.10075 D9 0.00087 0.00000 0.00000 -0.00112 -0.00112 -0.00025 D10 -2.94883 0.00000 0.00000 0.00021 0.00021 -2.94862 D11 0.60026 -0.00001 0.00000 -0.00026 -0.00026 0.60000 D12 0.02361 0.00000 0.00000 0.00012 0.00012 0.02373 D13 -2.71049 0.00000 0.00000 -0.00035 -0.00035 -2.71084 D14 -0.00163 0.00000 0.00000 0.00209 0.00209 0.00046 D15 1.96380 0.00000 0.00000 0.00268 0.00268 1.96648 D16 -2.21627 0.00001 0.00000 0.00244 0.00244 -2.21383 D17 2.16736 -0.00001 0.00000 0.00194 0.00194 2.16930 D18 -2.15040 0.00000 0.00000 0.00253 0.00253 -2.14787 D19 -0.04728 0.00000 0.00000 0.00229 0.00229 -0.04499 D20 2.94995 -0.00002 0.00000 -0.00070 -0.00070 2.94925 D21 -0.59840 -0.00002 0.00000 -0.00138 -0.00138 -0.59978 D22 -0.02282 -0.00001 0.00000 -0.00034 -0.00034 -0.02315 D23 2.71202 -0.00001 0.00000 -0.00102 -0.00102 2.71101 D24 -1.96802 -0.00001 0.00000 0.00290 0.00290 -1.96512 D25 -0.00163 0.00000 0.00000 0.00210 0.00210 0.00046 D26 2.21294 -0.00001 0.00000 0.00192 0.00192 2.21486 D27 2.14619 0.00000 0.00000 0.00287 0.00287 2.14906 D28 -2.17061 0.00002 0.00000 0.00207 0.00207 -2.16854 D29 0.04396 0.00000 0.00000 0.00189 0.00189 0.04585 D30 1.18619 0.00000 0.00000 0.00214 0.00214 1.18833 D31 3.12901 0.00001 0.00000 0.00238 0.00238 3.13139 D32 -0.92234 0.00000 0.00000 0.00209 0.00209 -0.92024 D33 -0.87310 0.00000 0.00000 0.00214 0.00215 -0.87096 D34 1.06972 0.00002 0.00000 0.00238 0.00238 1.07210 D35 -2.98163 0.00000 0.00000 0.00210 0.00210 -2.97953 D36 0.57162 0.00001 0.00000 0.00240 0.00240 0.57402 D37 2.73506 0.00001 0.00000 0.00231 0.00231 2.73737 D38 -1.53498 0.00000 0.00000 0.00228 0.00228 -1.53270 D39 -2.95853 0.00001 0.00000 0.00174 0.00174 -2.95679 D40 -0.79509 0.00001 0.00000 0.00165 0.00165 -0.79344 D41 1.21805 0.00000 0.00000 0.00162 0.00162 1.21968 D42 -1.15311 -0.00001 0.00000 0.00112 0.00112 -1.15198 D43 1.01033 0.00000 0.00000 0.00104 0.00104 1.01137 D44 3.02348 -0.00001 0.00000 0.00101 0.00101 3.02448 D45 -3.13295 -0.00001 0.00000 0.00237 0.00237 -3.13057 D46 -1.18953 0.00000 0.00000 0.00196 0.00196 -1.18757 D47 0.91851 0.00001 0.00000 0.00254 0.00254 0.92106 D48 -1.07355 0.00000 0.00000 0.00241 0.00241 -1.07114 D49 0.86987 0.00001 0.00000 0.00199 0.00199 0.87186 D50 2.97791 0.00001 0.00000 0.00258 0.00258 2.98049 D51 -2.73905 0.00001 0.00000 0.00155 0.00156 -2.73750 D52 1.53097 0.00001 0.00000 0.00156 0.00156 1.53253 D53 -0.57547 0.00002 0.00000 0.00142 0.00142 -0.57405 D54 0.79188 0.00000 0.00000 0.00106 0.00106 0.79294 D55 -1.22129 0.00001 0.00000 0.00107 0.00107 -1.22022 D56 2.95546 0.00001 0.00000 0.00093 0.00093 2.95638 D57 -1.01294 0.00000 0.00000 0.00102 0.00102 -1.01192 D58 -3.02611 0.00000 0.00000 0.00103 0.00103 -3.02508 D59 1.15064 0.00001 0.00000 0.00089 0.00089 1.15153 D60 1.82633 -0.00001 0.00000 -0.00091 -0.00091 1.82542 D61 1.93853 -0.00001 0.00000 0.00064 0.00064 1.93917 D62 -0.01032 -0.00001 0.00000 0.00024 0.00024 -0.01007 D63 -2.68235 -0.00001 0.00000 0.00084 0.00084 -2.68151 D64 -1.31878 0.00001 0.00000 -0.00047 -0.00047 -1.31925 D65 -1.20657 0.00000 0.00000 0.00108 0.00108 -1.20550 D66 3.12776 0.00001 0.00000 0.00068 0.00068 3.12845 D67 0.45573 0.00001 0.00000 0.00128 0.00128 0.45701 D68 0.27793 -0.00001 0.00000 -0.00374 -0.00374 0.27419 D69 0.39013 -0.00001 0.00000 -0.00219 -0.00219 0.38794 D70 -1.55871 0.00000 0.00000 -0.00258 -0.00258 -1.56130 D71 2.05244 -0.00001 0.00000 -0.00199 -0.00199 2.05045 D72 0.01623 0.00000 0.00000 0.00016 0.00016 0.01639 D73 -3.12259 -0.00001 0.00000 -0.00019 -0.00019 -3.12277 D74 1.61801 0.00000 0.00000 0.00132 0.00131 1.61933 D75 0.06694 0.00000 0.00000 0.00356 0.00356 0.07050 D76 -1.83538 0.00001 0.00000 0.00349 0.00349 -1.83189 D77 2.42067 0.00000 0.00000 0.00357 0.00357 2.42424 D78 0.00086 0.00000 0.00000 -0.00111 -0.00111 -0.00025 D79 -0.47059 0.00001 0.00000 -0.00193 -0.00193 -0.47252 D80 -2.32509 0.00002 0.00000 -0.00042 -0.00042 -2.32551 D81 1.32123 0.00000 0.00000 -0.00162 -0.00162 1.31961 D82 0.47375 -0.00001 0.00000 -0.00197 -0.00197 0.47178 D83 0.00230 0.00000 0.00000 -0.00279 -0.00279 -0.00049 D84 -1.85220 0.00001 0.00000 -0.00128 -0.00128 -1.85348 D85 1.79411 -0.00001 0.00000 -0.00248 -0.00248 1.79164 D86 2.32646 -0.00001 0.00000 -0.00121 -0.00122 2.32524 D87 1.85501 -0.00001 0.00000 -0.00204 -0.00204 1.85297 D88 0.00051 0.00000 0.00000 -0.00053 -0.00053 -0.00002 D89 -2.63636 -0.00002 0.00000 -0.00172 -0.00172 -2.63809 D90 -1.31847 0.00000 0.00000 -0.00176 -0.00176 -1.32022 D91 -1.78992 0.00000 0.00000 -0.00258 -0.00258 -1.79250 D92 2.63877 0.00001 0.00000 -0.00107 -0.00107 2.63770 D93 0.00190 -0.00001 0.00000 -0.00227 -0.00227 -0.00037 D94 -1.82587 0.00001 0.00000 -0.00006 -0.00006 -1.82593 D95 1.31911 0.00000 0.00000 -0.00041 -0.00041 1.31870 D96 -1.94044 0.00000 0.00000 0.00133 0.00133 -1.93911 D97 1.20454 -0.00001 0.00000 0.00098 0.00098 1.20552 D98 0.00946 0.00000 0.00000 0.00065 0.00065 0.01010 D99 -3.12875 -0.00001 0.00000 0.00029 0.00029 -3.12846 D100 2.68036 0.00001 0.00000 0.00146 0.00146 2.68182 D101 -0.45785 0.00000 0.00000 0.00111 0.00111 -0.45674 D102 -0.01591 0.00000 0.00000 -0.00049 -0.00049 -0.01640 D103 3.12301 0.00001 0.00000 -0.00021 -0.00021 3.12279 D104 0.00224 0.00000 0.00000 -0.00225 -0.00225 -0.00002 D105 -2.16332 0.00000 0.00000 -0.00204 -0.00204 -2.16536 D106 2.09086 -0.00001 0.00000 -0.00244 -0.00244 2.08842 D107 2.16791 -0.00001 0.00000 -0.00237 -0.00237 2.16554 D108 0.00235 -0.00001 0.00000 -0.00215 -0.00215 0.00020 D109 -2.02665 -0.00002 0.00000 -0.00256 -0.00256 -2.02921 D110 -2.08591 0.00000 0.00000 -0.00242 -0.00242 -2.08833 D111 2.03171 0.00000 0.00000 -0.00220 -0.00220 2.02951 D112 0.00271 -0.00001 0.00000 -0.00260 -0.00260 0.00011 D113 -0.73865 0.00000 0.00000 -0.00207 -0.00207 -0.74072 D114 1.45976 -0.00001 0.00000 -0.00238 -0.00238 1.45737 D115 -2.76327 0.00002 0.00000 -0.00185 -0.00185 -2.76513 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007815 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-4.820726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210502 -0.813799 0.699537 2 6 0 -2.211206 -0.814159 -0.697186 3 6 0 -1.338886 0.052342 -1.354934 4 6 0 -1.337420 0.052852 1.356017 5 1 0 -2.761561 -1.585285 1.256335 6 1 0 -2.762770 -1.585999 -1.252980 7 1 0 -1.173306 -0.038872 -2.440858 8 1 0 -1.170314 -0.038206 2.441710 9 6 0 1.477383 -0.106292 -1.140777 10 6 0 0.413178 -1.051280 -0.705757 11 6 0 0.413820 -1.051568 0.704383 12 6 0 1.478384 -0.106828 1.138951 13 8 0 2.089185 0.454073 -0.001029 14 1 0 0.117261 -1.884411 -1.347679 15 1 0 0.118171 -1.884873 1.346195 16 8 0 1.912932 0.263059 2.217867 17 8 0 1.911067 0.264148 -2.219839 18 6 0 -1.033479 1.384484 0.761210 19 1 0 -0.048732 1.766566 1.145516 20 1 0 -1.817325 2.103522 1.131112 21 6 0 -1.034300 1.384260 -0.760952 22 1 0 -0.049909 1.766028 -1.146515 23 1 0 -1.818433 2.103242 -1.130329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396723 0.000000 3 C 2.393902 1.394417 0.000000 4 C 1.394390 2.393920 2.710951 0.000000 5 H 1.099491 2.171122 3.394783 2.172926 0.000000 6 H 2.171086 1.099485 2.173017 3.394749 2.509315 7 H 3.396818 2.172257 1.102256 3.801527 4.310822 8 H 2.172257 3.396796 3.801462 1.102245 2.516075 9 C 4.181844 3.782002 2.828850 3.765956 5.089421 10 C 2.985791 2.635088 2.170055 2.921406 3.770137 11 C 2.635076 2.985217 2.920852 2.170533 3.266886 12 C 3.781636 4.181482 3.765874 2.828669 4.491853 13 O 4.537136 4.537225 3.707575 3.707314 5.410146 14 H 3.279601 2.643925 2.423103 3.630297 3.893325 15 H 2.643499 3.278389 3.629313 2.423556 2.896668 16 O 4.524119 5.163956 4.835661 3.369237 5.117792 17 O 5.164500 4.524860 3.369735 4.835707 6.110453 18 C 2.494321 2.889289 2.519115 1.489772 3.471447 19 H 3.395649 3.838227 3.294740 2.154494 4.313540 20 H 2.975165 3.465642 3.258323 2.118051 3.809798 21 C 2.889280 2.494438 1.489830 2.519144 3.983851 22 H 3.838173 3.395654 2.154441 3.294742 4.935386 23 H 3.465726 2.975418 2.118161 3.258434 4.493427 6 7 8 9 10 6 H 0.000000 7 H 2.516159 0.000000 8 H 4.310720 4.882569 0.000000 9 C 4.492329 2.953119 4.455238 0.000000 10 C 3.266806 2.559781 3.666103 1.488213 0.000000 11 C 3.769297 3.665660 2.560213 2.330091 1.410140 12 C 5.088876 4.455459 2.952539 2.279728 2.330151 13 O 5.410244 4.103609 4.102883 1.409729 2.360451 14 H 2.896997 2.503322 4.407470 2.248210 1.092583 15 H 3.891639 4.406519 2.504102 3.346018 2.234371 16 O 6.109662 5.596405 3.106006 3.406847 3.538972 17 O 5.118849 3.107093 5.596102 1.220526 2.503291 18 C 3.983865 3.506955 2.206093 3.484881 3.190259 19 H 4.935431 4.169695 2.489029 3.326223 3.403062 20 H 4.493365 4.214686 2.592930 4.571636 4.278085 21 C 3.471619 2.206063 3.506986 2.945261 2.833742 22 H 4.313587 2.488977 4.169643 2.416244 2.888934 23 H 3.810160 2.592745 4.214893 3.967941 3.887333 11 12 13 14 15 11 C 0.000000 12 C 1.488181 0.000000 13 O 2.360384 1.409696 0.000000 14 H 2.234397 3.346011 3.342224 0.000000 15 H 1.092578 2.248238 3.342241 2.693874 0.000000 16 O 2.503241 1.220536 2.234066 4.533120 2.931653 17 O 3.538916 3.406803 2.234035 2.931674 4.533141 18 C 2.834123 2.945531 3.346297 4.056759 3.515281 19 H 2.889712 2.416967 2.758241 4.424162 3.660757 20 H 3.887763 3.968300 4.388992 5.078449 4.438435 21 C 3.190222 3.485191 3.346474 3.514905 4.056537 22 H 3.402898 3.326653 2.758457 3.659797 4.423904 23 H 4.278078 4.571985 4.389141 4.437965 5.078255 16 17 18 19 20 16 O 0.000000 17 O 4.437706 0.000000 18 C 3.472863 4.337298 0.000000 19 H 2.694178 4.174169 1.124013 0.000000 20 H 4.299204 5.339763 1.126170 1.800464 0.000000 21 C 4.337814 3.472491 1.522162 2.179937 2.170339 22 H 4.175012 2.693157 2.180000 2.292032 2.902628 23 H 5.340391 4.298659 2.170412 2.902528 2.261442 21 22 23 21 C 0.000000 22 H 1.124025 0.000000 23 H 1.126161 1.800459 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 -2.306666 0.698546 0.663356 2 6 0 -2.306580 -0.698176 0.663995 3 6 0 -1.370611 -1.355569 -0.133624 4 6 0 -1.370693 1.355382 -0.134669 5 1 0 -2.915028 1.255163 1.390648 6 1 0 -2.914823 -1.254152 1.391868 7 1 0 -1.211800 -2.441376 -0.029844 8 1 0 -1.211616 2.441193 -0.031447 9 6 0 1.425362 -1.139691 0.238304 10 6 0 0.292233 -0.705127 1.099670 11 6 0 0.292028 0.705013 1.099669 12 6 0 1.424988 1.140038 0.238370 13 8 0 2.077274 0.000315 -0.274270 14 1 0 -0.065704 -1.347064 1.908085 15 1 0 -0.066404 1.346810 1.907971 16 8 0 1.885733 2.219142 -0.097718 17 8 0 1.886547 -2.218564 -0.097885 18 6 0 -0.966188 0.760500 -1.439241 19 1 0 0.044499 1.145323 -1.745554 20 1 0 -1.693401 1.129791 -2.215800 21 6 0 -0.966136 -0.761662 -1.438717 22 1 0 0.044622 -1.146709 -1.744558 23 1 0 -1.693207 -1.131650 -2.215065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200350 0.8807789 0.6753588 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 470.5512712681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000728 0.000017 0.000520 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197896008E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001440 -0.000026769 0.000010698 2 6 0.000000130 0.000014942 -0.000000673 3 6 0.000021719 0.000031759 -0.000001202 4 6 0.000041714 0.000003076 -0.000023398 5 1 -0.000002060 -0.000000915 -0.000002234 6 1 -0.000002561 0.000006583 -0.000006747 7 1 -0.000005587 -0.000000947 0.000002284 8 1 -0.000007060 0.000004217 0.000001026 9 6 0.000021758 0.000018210 0.000081197 10 6 -0.000013775 0.000030247 0.000004732 11 6 -0.000019045 0.000024616 0.000018585 12 6 0.000007147 0.000010052 -0.000059326 13 8 -0.000062720 -0.000064563 -0.000013644 14 1 0.000009307 -0.000008649 0.000002506 15 1 0.000007276 -0.000000415 0.000000786 16 8 -0.000000633 0.000011633 -0.000018404 17 8 -0.000001209 0.000009187 0.000003343 18 6 0.000001150 -0.000000276 -0.000050229 19 1 0.000004256 -0.000008448 -0.000003821 20 1 0.000004354 0.000001413 -0.000008495 21 6 -0.000001579 -0.000056223 0.000033116 22 1 -0.000006172 0.000004818 0.000013714 23 1 0.000002151 -0.000003548 0.000016185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081197 RMS 0.000022570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084066 RMS 0.000011180 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 18 19 21 23 24 25 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04792 0.00063 0.00338 0.00548 0.00690 Eigenvalues --- 0.00964 0.01166 0.01401 0.01523 0.01732 Eigenvalues --- 0.01918 0.02127 0.02319 0.02465 0.02476 Eigenvalues --- 0.02702 0.02949 0.03037 0.03283 0.03444 Eigenvalues --- 0.03658 0.03898 0.04064 0.04096 0.04187 Eigenvalues --- 0.04502 0.05223 0.05516 0.05639 0.06297 Eigenvalues --- 0.06907 0.07374 0.07712 0.09132 0.09290 Eigenvalues --- 0.10096 0.11598 0.13082 0.14042 0.18426 Eigenvalues --- 0.27808 0.30647 0.32447 0.36790 0.37995 Eigenvalues --- 0.38881 0.39591 0.39867 0.40282 0.40463 Eigenvalues --- 0.41083 0.41593 0.41821 0.42172 0.43310 Eigenvalues --- 0.50816 0.54971 0.64621 0.67206 0.70672 Eigenvalues --- 0.81072 1.61324 1.62645 Eigenvectors required to have negative eigenvalues: R12 R9 D11 D3 D36 1 -0.45729 -0.42125 0.17546 -0.16939 0.16229 D21 D53 D52 D38 D37 1 -0.15840 -0.15793 -0.15683 0.15553 0.15319 RFO step: Lambda0=9.743749772D-09 Lambda=-1.27894946D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030670 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63942 0.00001 0.00000 0.00011 0.00011 2.63953 R2 2.63501 0.00001 0.00000 -0.00005 -0.00005 2.63496 R3 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.97957 -0.00001 0.00000 -0.00035 -0.00035 4.97922 R5 2.63507 0.00000 0.00000 -0.00008 -0.00008 2.63499 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 4.97960 0.00000 0.00000 0.00008 0.00008 4.97967 R8 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08294 R9 4.10081 0.00000 0.00000 0.00059 0.00059 4.10140 R10 2.81537 -0.00003 0.00000 -0.00007 -0.00007 2.81531 R11 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R12 4.10171 -0.00003 0.00000 -0.00021 -0.00021 4.10151 R13 2.81526 -0.00002 0.00000 0.00000 0.00000 2.81526 R14 2.81231 -0.00002 0.00000 -0.00001 -0.00001 2.81230 R15 2.66400 -0.00008 0.00000 -0.00027 -0.00027 2.66373 R16 2.30646 0.00000 0.00000 0.00001 0.00001 2.30647 R17 4.56604 -0.00002 0.00000 0.00077 0.00077 4.56681 R18 2.66478 -0.00002 0.00000 -0.00006 -0.00006 2.66471 R19 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06468 R20 2.81225 -0.00003 0.00000 -0.00001 -0.00001 2.81224 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.66394 -0.00007 0.00000 -0.00017 -0.00017 2.66377 R23 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R24 2.12408 0.00000 0.00000 0.00001 0.00001 2.12408 R25 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R26 2.87647 -0.00007 0.00000 -0.00024 -0.00024 2.87623 R27 2.12410 -0.00001 0.00000 -0.00003 -0.00003 2.12407 R28 2.12814 -0.00001 0.00000 0.00001 0.00001 2.12815 A1 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A2 2.10132 0.00001 0.00000 -0.00003 -0.00003 2.10129 A3 1.57311 0.00000 0.00000 0.00011 0.00011 1.57323 A4 2.10773 0.00001 0.00000 0.00004 0.00004 2.10777 A5 2.02073 0.00000 0.00000 -0.00016 -0.00016 2.02057 A6 2.06148 0.00000 0.00000 0.00007 0.00007 2.06154 A7 2.10126 0.00000 0.00000 0.00001 0.00001 2.10127 A8 1.57357 -0.00001 0.00000 -0.00015 -0.00015 1.57342 A9 2.10785 0.00000 0.00000 -0.00004 -0.00004 2.10782 A10 2.02062 0.00000 0.00000 0.00020 0.00020 2.02081 A11 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A12 2.08906 0.00000 0.00000 -0.00003 -0.00003 2.08903 A13 1.70253 0.00001 0.00000 0.00024 0.00024 1.70277 A14 2.02200 0.00000 0.00000 0.00008 0.00008 2.02209 A15 1.74196 -0.00001 0.00000 -0.00022 -0.00022 1.74174 A16 2.10286 0.00000 0.00000 -0.00007 -0.00007 2.10279 A17 2.08900 0.00000 0.00000 0.00014 0.00014 2.08915 A18 1.70253 0.00000 0.00000 0.00019 0.00019 1.70273 A19 2.02214 0.00000 0.00000 -0.00006 -0.00006 2.02208 A20 1.74197 0.00000 0.00000 -0.00015 -0.00015 1.74182 A21 1.90330 0.00000 0.00000 0.00003 0.00003 1.90333 A22 2.35356 0.00000 0.00000 -0.00001 -0.00001 2.35355 A23 1.61154 0.00000 0.00000 0.00004 0.00004 1.61158 A24 2.02632 -0.00001 0.00000 -0.00002 -0.00002 2.02630 A25 1.53901 0.00000 0.00000 0.00062 0.00062 1.53964 A26 1.55811 0.00000 0.00000 -0.00051 -0.00051 1.55760 A27 2.28630 0.00000 0.00000 0.00001 0.00001 2.28631 A28 1.56802 0.00000 0.00000 -0.00001 -0.00001 1.56800 A29 1.37024 0.00000 0.00000 -0.00001 -0.00001 1.37023 A30 1.73856 0.00000 0.00000 0.00006 0.00006 1.73862 A31 1.87509 0.00000 0.00000 0.00010 0.00010 1.87520 A32 1.56416 0.00000 0.00000 -0.00020 -0.00020 1.56397 A33 1.86723 -0.00001 0.00000 -0.00004 -0.00004 1.86720 A34 2.10149 0.00000 0.00000 -0.00002 -0.00002 2.10147 A35 2.19875 0.00000 0.00000 0.00009 0.00009 2.19884 A36 1.56849 0.00000 0.00000 0.00005 0.00005 1.56853 A37 2.28588 0.00000 0.00000 0.00003 0.00003 2.28591 A38 1.36985 0.00000 0.00000 0.00007 0.00007 1.36993 A39 1.87522 0.00000 0.00000 -0.00007 -0.00007 1.87515 A40 1.73805 0.00000 0.00000 -0.00003 -0.00003 1.73802 A41 1.56419 0.00000 0.00000 0.00020 0.00020 1.56439 A42 1.86733 -0.00001 0.00000 -0.00004 -0.00004 1.86729 A43 2.19872 0.00001 0.00000 0.00005 0.00005 2.19877 A44 2.10159 0.00001 0.00000 -0.00008 -0.00008 2.10151 A45 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A46 2.35351 0.00002 0.00000 0.00013 0.00013 2.35363 A47 2.02639 -0.00002 0.00000 -0.00013 -0.00013 2.02626 A48 1.88347 0.00002 0.00000 0.00005 0.00005 1.88352 A49 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92415 A50 1.87293 0.00000 0.00000 0.00007 0.00007 1.87301 A51 1.98124 0.00001 0.00000 0.00005 0.00005 1.98129 A52 1.85506 0.00000 0.00000 -0.00004 -0.00004 1.85502 A53 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A54 1.90517 -0.00001 0.00000 -0.00005 -0.00005 1.90512 A55 1.98115 0.00001 0.00000 0.00012 0.00012 1.98127 A56 1.92403 0.00001 0.00000 0.00013 0.00013 1.92415 A57 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A58 1.92037 -0.00002 0.00000 0.00000 0.00000 1.92037 A59 1.90528 -0.00001 0.00000 -0.00022 -0.00022 1.90506 A60 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A61 1.86457 0.00000 0.00000 -0.00043 -0.00043 1.86414 D1 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D2 2.97290 0.00000 0.00000 0.00018 0.00018 2.97308 D3 0.87190 0.00000 0.00000 0.00004 0.00004 0.87194 D4 -2.97316 0.00000 0.00000 -0.00007 -0.00007 -2.97323 D5 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00009 D6 -2.10109 0.00000 0.00000 0.00004 0.00004 -2.10105 D7 -0.87232 0.00001 0.00000 -0.00019 -0.00019 -0.87251 D8 2.10075 0.00001 0.00000 0.00005 0.00005 2.10080 D9 -0.00025 0.00000 0.00000 -0.00008 -0.00008 -0.00033 D10 -2.94862 -0.00001 0.00000 -0.00038 -0.00038 -2.94900 D11 0.60000 0.00000 0.00000 -0.00040 -0.00040 0.59960 D12 0.02373 -0.00001 0.00000 -0.00039 -0.00039 0.02334 D13 -2.71084 0.00000 0.00000 -0.00040 -0.00040 -2.71124 D14 0.00046 0.00000 0.00000 0.00016 0.00016 0.00062 D15 1.96648 -0.00002 0.00000 0.00016 0.00016 1.96664 D16 -2.21383 -0.00001 0.00000 0.00013 0.00013 -2.21370 D17 2.16930 0.00001 0.00000 0.00014 0.00014 2.16944 D18 -2.14787 -0.00001 0.00000 0.00014 0.00014 -2.14773 D19 -0.04499 0.00000 0.00000 0.00011 0.00011 -0.04488 D20 2.94925 0.00000 0.00000 0.00006 0.00006 2.94931 D21 -0.59978 0.00000 0.00000 0.00025 0.00025 -0.59953 D22 -0.02315 0.00000 0.00000 -0.00019 -0.00019 -0.02334 D23 2.71101 0.00000 0.00000 0.00000 0.00000 2.71100 D24 -1.96512 0.00000 0.00000 0.00022 0.00022 -1.96490 D25 0.00046 0.00000 0.00000 0.00016 0.00016 0.00062 D26 2.21486 0.00000 0.00000 0.00025 0.00025 2.21511 D27 2.14906 0.00000 0.00000 0.00023 0.00023 2.14929 D28 -2.16854 -0.00001 0.00000 0.00017 0.00017 -2.16838 D29 0.04585 0.00000 0.00000 0.00026 0.00026 0.04611 D30 1.18833 0.00000 0.00000 0.00024 0.00024 1.18857 D31 3.13139 0.00000 0.00000 0.00026 0.00026 3.13165 D32 -0.92024 0.00000 0.00000 0.00030 0.00030 -0.91995 D33 -0.87096 0.00000 0.00000 0.00014 0.00014 -0.87081 D34 1.07210 -0.00001 0.00000 0.00016 0.00016 1.07226 D35 -2.97953 0.00000 0.00000 0.00020 0.00020 -2.97933 D36 0.57402 0.00000 0.00000 0.00010 0.00010 0.57412 D37 2.73737 0.00000 0.00000 0.00030 0.00030 2.73767 D38 -1.53270 0.00000 0.00000 0.00032 0.00032 -1.53238 D39 -2.95679 0.00000 0.00000 0.00026 0.00026 -2.95653 D40 -0.79344 0.00000 0.00000 0.00045 0.00046 -0.79298 D41 1.21968 0.00000 0.00000 0.00048 0.00048 1.22016 D42 -1.15198 0.00001 0.00000 0.00045 0.00045 -1.15153 D43 1.01137 0.00000 0.00000 0.00064 0.00064 1.01201 D44 3.02448 0.00001 0.00000 0.00067 0.00067 3.02515 D45 -3.13057 0.00001 0.00000 0.00024 0.00024 -3.13033 D46 -1.18757 -0.00001 0.00000 0.00017 0.00017 -1.18740 D47 0.92106 0.00000 0.00000 0.00012 0.00012 0.92118 D48 -1.07114 0.00001 0.00000 0.00019 0.00019 -1.07095 D49 0.87186 0.00000 0.00000 0.00012 0.00012 0.87198 D50 2.98049 0.00000 0.00000 0.00007 0.00007 2.98056 D51 -2.73750 0.00000 0.00000 0.00067 0.00067 -2.73683 D52 1.53253 -0.00001 0.00000 0.00070 0.00070 1.53323 D53 -0.57405 0.00000 0.00000 0.00068 0.00068 -0.57337 D54 0.79294 0.00000 0.00000 0.00066 0.00066 0.79360 D55 -1.22022 0.00000 0.00000 0.00069 0.00069 -1.21953 D56 2.95638 0.00000 0.00000 0.00068 0.00068 2.95706 D57 -1.01192 0.00001 0.00000 0.00054 0.00054 -1.01138 D58 -3.02508 0.00000 0.00000 0.00057 0.00057 -3.02451 D59 1.15153 0.00000 0.00000 0.00055 0.00055 1.15208 D60 1.82542 -0.00001 0.00000 0.00020 0.00020 1.82562 D61 1.93917 0.00000 0.00000 0.00037 0.00037 1.93954 D62 -0.01007 0.00000 0.00000 0.00025 0.00025 -0.00982 D63 -2.68151 0.00000 0.00000 0.00017 0.00017 -2.68133 D64 -1.31925 0.00000 0.00000 0.00021 0.00021 -1.31903 D65 -1.20550 0.00000 0.00000 0.00038 0.00038 -1.20511 D66 3.12845 0.00000 0.00000 0.00026 0.00026 3.12871 D67 0.45701 0.00001 0.00000 0.00018 0.00018 0.45719 D68 0.27419 0.00000 0.00000 -0.00047 -0.00047 0.27372 D69 0.38794 0.00000 0.00000 -0.00030 -0.00030 0.38764 D70 -1.56130 0.00000 0.00000 -0.00042 -0.00042 -1.56172 D71 2.05045 0.00000 0.00000 -0.00050 -0.00050 2.04995 D72 0.01639 0.00000 0.00000 -0.00027 -0.00027 0.01612 D73 -3.12277 0.00000 0.00000 -0.00028 -0.00028 -3.12306 D74 1.61933 0.00000 0.00000 -0.00002 -0.00002 1.61931 D75 0.07050 0.00000 0.00000 0.00065 0.00065 0.07115 D76 -1.83189 0.00000 0.00000 0.00061 0.00061 -1.83129 D77 2.42424 0.00000 0.00000 0.00062 0.00062 2.42486 D78 -0.00025 0.00000 0.00000 -0.00008 -0.00008 -0.00033 D79 -0.47252 0.00000 0.00000 -0.00020 -0.00020 -0.47272 D80 -2.32551 0.00000 0.00000 -0.00012 -0.00012 -2.32563 D81 1.31961 0.00000 0.00000 0.00003 0.00003 1.31964 D82 0.47178 0.00000 0.00000 -0.00018 -0.00018 0.47160 D83 -0.00049 0.00000 0.00000 -0.00030 -0.00030 -0.00079 D84 -1.85348 0.00000 0.00000 -0.00022 -0.00022 -1.85371 D85 1.79164 0.00000 0.00000 -0.00007 -0.00007 1.79157 D86 2.32524 0.00000 0.00000 -0.00009 -0.00009 2.32516 D87 1.85297 0.00000 0.00000 -0.00020 -0.00020 1.85277 D88 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00015 D89 -2.63809 0.00000 0.00000 0.00003 0.00003 -2.63806 D90 -1.32022 0.00000 0.00000 -0.00004 -0.00004 -1.32027 D91 -1.79250 -0.00001 0.00000 -0.00016 -0.00016 -1.79266 D92 2.63770 0.00000 0.00000 -0.00008 -0.00008 2.63761 D93 -0.00037 0.00000 0.00000 0.00007 0.00007 -0.00030 D94 -1.82593 0.00000 0.00000 -0.00008 -0.00008 -1.82601 D95 1.31870 0.00000 0.00000 -0.00018 -0.00018 1.31851 D96 -1.93911 0.00000 0.00000 0.00006 0.00006 -1.93904 D97 1.20552 0.00000 0.00000 -0.00004 -0.00004 1.20548 D98 0.01010 0.00000 0.00000 -0.00004 -0.00004 0.01007 D99 -3.12846 -0.00001 0.00000 -0.00014 -0.00014 -3.12859 D100 2.68182 0.00000 0.00000 -0.00014 -0.00014 2.68168 D101 -0.45674 -0.00001 0.00000 -0.00024 -0.00024 -0.45698 D102 -0.01640 0.00000 0.00000 0.00019 0.00019 -0.01621 D103 3.12279 0.00000 0.00000 0.00027 0.00027 3.12307 D104 -0.00002 0.00000 0.00000 -0.00054 -0.00054 -0.00055 D105 -2.16536 -0.00001 0.00000 -0.00080 -0.00080 -2.16615 D106 2.08842 0.00000 0.00000 -0.00064 -0.00064 2.08778 D107 2.16554 0.00000 0.00000 -0.00054 -0.00054 2.16500 D108 0.00020 -0.00001 0.00000 -0.00080 -0.00080 -0.00060 D109 -2.02921 0.00000 0.00000 -0.00064 -0.00064 -2.02985 D110 -2.08833 0.00000 0.00000 -0.00062 -0.00062 -2.08896 D111 2.02951 -0.00001 0.00000 -0.00088 -0.00088 2.02863 D112 0.00011 0.00000 0.00000 -0.00073 -0.00073 -0.00062 D113 -0.74072 -0.00001 0.00000 -0.00079 -0.00079 -0.74151 D114 1.45737 0.00001 0.00000 -0.00054 -0.00054 1.45683 D115 -2.76513 -0.00001 0.00000 -0.00082 -0.00082 -2.76594 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001650 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-5.907781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6351 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,10) 2.6351 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1023 -DE/DX = 0.0 ! ! R9 R(3,10) 2.1701 -DE/DX = 0.0 ! ! R10 R(3,21) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(4,11) 2.1705 -DE/DX = 0.0 ! ! R13 R(4,18) 1.4898 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,13) 1.4097 -DE/DX = -0.0001 ! ! R16 R(9,17) 1.2205 -DE/DX = 0.0 ! ! R17 R(9,22) 2.4162 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4101 -DE/DX = 0.0 ! ! R19 R(10,14) 1.0926 -DE/DX = 0.0 ! ! R20 R(11,12) 1.4882 -DE/DX = 0.0 ! ! R21 R(11,15) 1.0926 -DE/DX = 0.0 ! ! R22 R(12,13) 1.4097 -DE/DX = -0.0001 ! ! R23 R(12,16) 1.2205 -DE/DX = 0.0 ! ! R24 R(18,19) 1.124 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1262 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5222 -DE/DX = -0.0001 ! ! R27 R(21,22) 1.124 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1172 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3965 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.1328 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.7643 -DE/DX = 0.0 ! ! A5 A(5,1,11) 115.7792 -DE/DX = 0.0 ! ! A6 A(1,2,3) 118.1139 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.3936 -DE/DX = 0.0 ! ! A8 A(1,2,10) 90.1589 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.7711 -DE/DX = 0.0 ! ! A10 A(6,2,10) 115.7728 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.4817 -DE/DX = 0.0 ! ! A12 A(2,3,21) 119.6945 -DE/DX = 0.0 ! ! A13 A(7,3,10) 97.5477 -DE/DX = 0.0 ! ! A14 A(7,3,21) 115.8523 -DE/DX = 0.0 ! ! A15 A(10,3,21) 99.8071 -DE/DX = 0.0 ! ! A16 A(1,4,8) 120.4849 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.6911 -DE/DX = 0.0 ! ! A18 A(8,4,11) 97.548 -DE/DX = 0.0 ! ! A19 A(8,4,18) 115.8602 -DE/DX = 0.0 ! ! A20 A(11,4,18) 99.8076 -DE/DX = 0.0 ! ! A21 A(10,9,13) 109.0513 -DE/DX = 0.0 ! ! A22 A(10,9,17) 134.8491 -DE/DX = 0.0 ! ! A23 A(10,9,22) 92.3344 -DE/DX = 0.0 ! ! A24 A(13,9,17) 116.0994 -DE/DX = 0.0 ! ! A25 A(13,9,22) 88.179 -DE/DX = 0.0 ! ! A26 A(17,9,22) 89.2731 -DE/DX = 0.0 ! ! A27 A(2,10,9) 130.9952 -DE/DX = 0.0 ! ! A28 A(2,10,11) 89.8407 -DE/DX = 0.0 ! ! A29 A(2,10,14) 78.5091 -DE/DX = 0.0 ! ! A30 A(3,10,9) 99.6119 -DE/DX = 0.0 ! ! A31 A(3,10,11) 107.435 -DE/DX = 0.0 ! ! A32 A(3,10,14) 89.62 -DE/DX = 0.0 ! ! A33 A(9,10,11) 106.9846 -DE/DX = 0.0 ! ! A34 A(9,10,14) 120.4065 -DE/DX = 0.0 ! ! A35 A(11,10,14) 125.9794 -DE/DX = 0.0 ! ! A36 A(1,11,10) 89.8676 -DE/DX = 0.0 ! ! A37 A(1,11,12) 130.9713 -DE/DX = 0.0 ! ! A38 A(1,11,15) 78.4869 -DE/DX = 0.0 ! ! A39 A(4,11,10) 107.4424 -DE/DX = 0.0 ! ! A40 A(4,11,12) 99.5829 -DE/DX = 0.0 ! ! A41 A(4,11,15) 89.6217 -DE/DX = 0.0 ! ! A42 A(10,11,12) 106.9903 -DE/DX = 0.0 ! ! A43 A(10,11,15) 125.9771 -DE/DX = 0.0 ! ! A44 A(12,11,15) 120.412 -DE/DX = 0.0 ! ! A45 A(11,12,13) 109.0502 -DE/DX = 0.0 ! ! A46 A(11,12,16) 134.8459 -DE/DX = 0.0 ! ! A47 A(13,12,16) 116.1036 -DE/DX = 0.0 ! ! A48 A(9,13,12) 107.9147 -DE/DX = 0.0 ! ! A49 A(4,18,19) 110.2474 -DE/DX = 0.0 ! ! A50 A(4,18,20) 107.3113 -DE/DX = 0.0 ! ! A51 A(4,18,21) 113.5169 -DE/DX = 0.0 ! ! A52 A(19,18,20) 106.2871 -DE/DX = 0.0 ! ! A53 A(19,18,21) 110.0249 -DE/DX = 0.0 ! ! A54 A(20,18,21) 109.1582 -DE/DX = 0.0 ! ! A55 A(3,21,18) 113.5115 -DE/DX = 0.0 ! ! A56 A(3,21,22) 110.2386 -DE/DX = 0.0 ! ! A57 A(3,21,23) 107.3162 -DE/DX = 0.0 ! ! A58 A(18,21,22) 110.0291 -DE/DX = 0.0 ! ! A59 A(18,21,23) 109.1644 -DE/DX = 0.0 ! ! A60 A(22,21,23) 106.2865 -DE/DX = 0.0 ! ! A61 A(9,22,21) 106.8322 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0095 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3346 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 49.9562 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -170.3492 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -0.0051 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) -120.3835 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -49.98 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 120.3641 -DE/DX = 0.0 ! ! D9 D(11,1,2,10) -0.0143 -DE/DX = 0.0 ! ! D10 D(2,1,4,8) -168.9433 -DE/DX = 0.0 ! ! D11 D(2,1,4,18) 34.3775 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 1.3594 -DE/DX = 0.0 ! ! D13 D(5,1,4,18) -155.3198 -DE/DX = 0.0 ! ! D14 D(2,1,11,10) 0.0266 -DE/DX = 0.0 ! ! D15 D(2,1,11,12) 112.6708 -DE/DX = 0.0 ! ! D16 D(2,1,11,15) -126.8431 -DE/DX = 0.0 ! ! D17 D(5,1,11,10) 124.2918 -DE/DX = 0.0 ! ! D18 D(5,1,11,12) -123.064 -DE/DX = 0.0 ! ! D19 D(5,1,11,15) -2.5779 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 168.9795 -DE/DX = 0.0 ! ! D21 D(1,2,3,21) -34.3646 -DE/DX = 0.0 ! ! D22 D(6,2,3,7) -1.3265 -DE/DX = 0.0 ! ! D23 D(6,2,3,21) 155.3293 -DE/DX = 0.0 ! ! D24 D(1,2,10,9) -112.593 -DE/DX = 0.0 ! ! D25 D(1,2,10,11) 0.0266 -DE/DX = 0.0 ! ! D26 D(1,2,10,14) 126.9021 -DE/DX = 0.0 ! ! D27 D(6,2,10,9) 123.1319 -DE/DX = 0.0 ! ! D28 D(6,2,10,11) -124.2484 -DE/DX = 0.0 ! ! D29 D(6,2,10,14) 2.627 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) 68.0861 -DE/DX = 0.0 ! ! D31 D(7,3,10,11) 179.4153 -DE/DX = 0.0 ! ! D32 D(7,3,10,14) -52.7261 -DE/DX = 0.0 ! ! D33 D(21,3,10,9) -49.9022 -DE/DX = 0.0 ! ! D34 D(21,3,10,11) 61.427 -DE/DX = 0.0 ! ! D35 D(21,3,10,14) -170.7144 -DE/DX = 0.0 ! ! D36 D(2,3,21,18) 32.8888 -DE/DX = 0.0 ! ! D37 D(2,3,21,22) 156.8399 -DE/DX = 0.0 ! ! D38 D(2,3,21,23) -87.8173 -DE/DX = 0.0 ! ! D39 D(7,3,21,18) -169.4116 -DE/DX = 0.0 ! ! D40 D(7,3,21,22) -45.4606 -DE/DX = 0.0 ! ! D41 D(7,3,21,23) 69.8822 -DE/DX = 0.0 ! ! D42 D(10,3,21,18) -66.0038 -DE/DX = 0.0 ! ! D43 D(10,3,21,22) 57.9472 -DE/DX = 0.0 ! ! D44 D(10,3,21,23) 173.29 -DE/DX = 0.0 ! ! D45 D(8,4,11,10) -179.3687 -DE/DX = 0.0 ! ! D46 D(8,4,11,12) -68.0428 -DE/DX = 0.0 ! ! D47 D(8,4,11,15) 52.7727 -DE/DX = 0.0 ! ! D48 D(18,4,11,10) -61.372 -DE/DX = 0.0 ! ! D49 D(18,4,11,12) 49.9539 -DE/DX = 0.0 ! ! D50 D(18,4,11,15) 170.7694 -DE/DX = 0.0 ! ! D51 D(1,4,18,19) -156.847 -DE/DX = 0.0 ! ! D52 D(1,4,18,20) 87.8076 -DE/DX = 0.0 ! ! D53 D(1,4,18,21) -32.8908 -DE/DX = 0.0 ! ! D54 D(8,4,18,19) 45.4321 -DE/DX = 0.0 ! ! D55 D(8,4,18,20) -69.9133 -DE/DX = 0.0 ! ! D56 D(8,4,18,21) 169.3883 -DE/DX = 0.0 ! ! D57 D(11,4,18,19) -57.9787 -DE/DX = 0.0 ! ! D58 D(11,4,18,20) -173.3241 -DE/DX = 0.0 ! ! D59 D(11,4,18,21) 65.9776 -DE/DX = 0.0 ! ! D60 D(13,9,10,2) 104.5888 -DE/DX = 0.0 ! ! D61 D(13,9,10,3) 111.1062 -DE/DX = 0.0 ! ! D62 D(13,9,10,11) -0.5771 -DE/DX = 0.0 ! ! D63 D(13,9,10,14) -153.6391 -DE/DX = 0.0 ! ! D64 D(17,9,10,2) -75.5873 -DE/DX = 0.0 ! ! D65 D(17,9,10,3) -69.0699 -DE/DX = 0.0 ! ! D66 D(17,9,10,11) 179.2468 -DE/DX = 0.0 ! ! D67 D(17,9,10,14) 26.1848 -DE/DX = 0.0 ! ! D68 D(22,9,10,2) 15.7101 -DE/DX = 0.0 ! ! D69 D(22,9,10,3) 22.2275 -DE/DX = 0.0 ! ! D70 D(22,9,10,11) -89.4558 -DE/DX = 0.0 ! ! D71 D(22,9,10,14) 117.4822 -DE/DX = 0.0 ! ! D72 D(10,9,13,12) 0.9392 -DE/DX = 0.0 ! ! D73 D(17,9,13,12) -178.9218 -DE/DX = 0.0 ! ! D74 D(22,9,13,12) 92.7806 -DE/DX = 0.0 ! ! D75 D(10,9,22,21) 4.0395 -DE/DX = 0.0 ! ! D76 D(13,9,22,21) -104.9597 -DE/DX = 0.0 ! ! D77 D(17,9,22,21) 138.8987 -DE/DX = 0.0 ! ! D78 D(2,10,11,1) -0.0141 -DE/DX = 0.0 ! ! D79 D(2,10,11,4) -27.0735 -DE/DX = 0.0 ! ! D80 D(2,10,11,12) -133.2419 -DE/DX = 0.0 ! ! D81 D(2,10,11,15) 75.608 -DE/DX = 0.0 ! ! D82 D(3,10,11,1) 27.031 -DE/DX = 0.0 ! ! D83 D(3,10,11,4) -0.0283 -DE/DX = 0.0 ! ! D84 D(3,10,11,12) -106.1968 -DE/DX = 0.0 ! ! D85 D(3,10,11,15) 102.6531 -DE/DX = 0.0 ! ! D86 D(9,10,11,1) 133.2267 -DE/DX = 0.0 ! ! D87 D(9,10,11,4) 106.1673 -DE/DX = 0.0 ! ! D88 D(9,10,11,12) -0.0011 -DE/DX = 0.0 ! ! D89 D(9,10,11,15) -151.1512 -DE/DX = 0.0 ! ! D90 D(14,10,11,1) -75.6433 -DE/DX = 0.0 ! ! D91 D(14,10,11,4) -102.7027 -DE/DX = 0.0 ! ! D92 D(14,10,11,12) 151.1289 -DE/DX = 0.0 ! ! D93 D(14,10,11,15) -0.0212 -DE/DX = 0.0 ! ! D94 D(1,11,12,13) -104.618 -DE/DX = 0.0 ! ! D95 D(1,11,12,16) 75.5558 -DE/DX = 0.0 ! ! D96 D(4,11,12,13) -111.1026 -DE/DX = 0.0 ! ! D97 D(4,11,12,16) 69.0711 -DE/DX = 0.0 ! ! D98 D(10,11,12,13) 0.579 -DE/DX = 0.0 ! ! D99 D(10,11,12,16) -179.2473 -DE/DX = 0.0 ! ! D100 D(15,11,12,13) 153.657 -DE/DX = 0.0 ! ! D101 D(15,11,12,16) -26.1692 -DE/DX = 0.0 ! ! D102 D(11,12,13,9) -0.9399 -DE/DX = 0.0 ! ! D103 D(16,12,13,9) 178.923 -DE/DX = 0.0 ! ! D104 D(4,18,21,3) -0.0009 -DE/DX = 0.0 ! ! D105 D(4,18,21,22) -124.0658 -DE/DX = 0.0 ! ! D106 D(4,18,21,23) 119.6579 -DE/DX = 0.0 ! ! D107 D(19,18,21,3) 124.0762 -DE/DX = 0.0 ! ! D108 D(19,18,21,22) 0.0114 -DE/DX = 0.0 ! ! D109 D(19,18,21,23) -116.265 -DE/DX = 0.0 ! ! D110 D(20,18,21,3) -119.6527 -DE/DX = 0.0 ! ! D111 D(20,18,21,22) 116.2825 -DE/DX = 0.0 ! ! D112 D(20,18,21,23) 0.0061 -DE/DX = 0.0 ! ! D113 D(3,21,22,9) -42.4403 -DE/DX = 0.0 ! ! D114 D(18,21,22,9) 83.5013 -DE/DX = 0.0 ! ! D115 D(23,21,22,9) -158.4302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210502 -0.813799 0.699537 2 6 0 -2.211206 -0.814159 -0.697186 3 6 0 -1.338886 0.052342 -1.354934 4 6 0 -1.337420 0.052852 1.356017 5 1 0 -2.761561 -1.585285 1.256335 6 1 0 -2.762770 -1.585999 -1.252980 7 1 0 -1.173306 -0.038872 -2.440858 8 1 0 -1.170314 -0.038206 2.441710 9 6 0 1.477383 -0.106292 -1.140777 10 6 0 0.413178 -1.051280 -0.705757 11 6 0 0.413820 -1.051568 0.704383 12 6 0 1.478384 -0.106828 1.138951 13 8 0 2.089185 0.454073 -0.001029 14 1 0 0.117261 -1.884411 -1.347679 15 1 0 0.118171 -1.884873 1.346195 16 8 0 1.912932 0.263059 2.217867 17 8 0 1.911067 0.264148 -2.219839 18 6 0 -1.033479 1.384484 0.761210 19 1 0 -0.048732 1.766566 1.145516 20 1 0 -1.817325 2.103522 1.131112 21 6 0 -1.034300 1.384260 -0.760952 22 1 0 -0.049909 1.766028 -1.146515 23 1 0 -1.818433 2.103242 -1.130329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396723 0.000000 3 C 2.393902 1.394417 0.000000 4 C 1.394390 2.393920 2.710951 0.000000 5 H 1.099491 2.171122 3.394783 2.172926 0.000000 6 H 2.171086 1.099485 2.173017 3.394749 2.509315 7 H 3.396818 2.172257 1.102256 3.801527 4.310822 8 H 2.172257 3.396796 3.801462 1.102245 2.516075 9 C 4.181844 3.782002 2.828850 3.765956 5.089421 10 C 2.985791 2.635088 2.170055 2.921406 3.770137 11 C 2.635076 2.985217 2.920852 2.170533 3.266886 12 C 3.781636 4.181482 3.765874 2.828669 4.491853 13 O 4.537136 4.537225 3.707575 3.707314 5.410146 14 H 3.279601 2.643925 2.423103 3.630297 3.893325 15 H 2.643499 3.278389 3.629313 2.423556 2.896668 16 O 4.524119 5.163956 4.835661 3.369237 5.117792 17 O 5.164500 4.524860 3.369735 4.835707 6.110453 18 C 2.494321 2.889289 2.519115 1.489772 3.471447 19 H 3.395649 3.838227 3.294740 2.154494 4.313540 20 H 2.975165 3.465642 3.258323 2.118051 3.809798 21 C 2.889280 2.494438 1.489830 2.519144 3.983851 22 H 3.838173 3.395654 2.154441 3.294742 4.935386 23 H 3.465726 2.975418 2.118161 3.258434 4.493427 6 7 8 9 10 6 H 0.000000 7 H 2.516159 0.000000 8 H 4.310720 4.882569 0.000000 9 C 4.492329 2.953119 4.455238 0.000000 10 C 3.266806 2.559781 3.666103 1.488213 0.000000 11 C 3.769297 3.665660 2.560213 2.330091 1.410140 12 C 5.088876 4.455459 2.952539 2.279728 2.330151 13 O 5.410244 4.103609 4.102883 1.409729 2.360451 14 H 2.896997 2.503322 4.407470 2.248210 1.092583 15 H 3.891639 4.406519 2.504102 3.346018 2.234371 16 O 6.109662 5.596405 3.106006 3.406847 3.538972 17 O 5.118849 3.107093 5.596102 1.220526 2.503291 18 C 3.983865 3.506955 2.206093 3.484881 3.190259 19 H 4.935431 4.169695 2.489029 3.326223 3.403062 20 H 4.493365 4.214686 2.592930 4.571636 4.278085 21 C 3.471619 2.206063 3.506986 2.945261 2.833742 22 H 4.313587 2.488977 4.169643 2.416244 2.888934 23 H 3.810160 2.592745 4.214893 3.967941 3.887333 11 12 13 14 15 11 C 0.000000 12 C 1.488181 0.000000 13 O 2.360384 1.409696 0.000000 14 H 2.234397 3.346011 3.342224 0.000000 15 H 1.092578 2.248238 3.342241 2.693874 0.000000 16 O 2.503241 1.220536 2.234066 4.533120 2.931653 17 O 3.538916 3.406803 2.234035 2.931674 4.533141 18 C 2.834123 2.945531 3.346297 4.056759 3.515281 19 H 2.889712 2.416967 2.758241 4.424162 3.660757 20 H 3.887763 3.968300 4.388992 5.078449 4.438435 21 C 3.190222 3.485191 3.346474 3.514905 4.056537 22 H 3.402898 3.326653 2.758457 3.659797 4.423904 23 H 4.278078 4.571985 4.389141 4.437965 5.078255 16 17 18 19 20 16 O 0.000000 17 O 4.437706 0.000000 18 C 3.472863 4.337298 0.000000 19 H 2.694178 4.174169 1.124013 0.000000 20 H 4.299204 5.339763 1.126170 1.800464 0.000000 21 C 4.337814 3.472491 1.522162 2.179937 2.170339 22 H 4.175012 2.693157 2.180000 2.292032 2.902628 23 H 5.340391 4.298659 2.170412 2.902528 2.261442 21 22 23 21 C 0.000000 22 H 1.124025 0.000000 23 H 1.126161 1.800459 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 -2.306666 0.698546 0.663356 2 6 0 -2.306580 -0.698176 0.663995 3 6 0 -1.370611 -1.355569 -0.133624 4 6 0 -1.370693 1.355382 -0.134669 5 1 0 -2.915028 1.255163 1.390648 6 1 0 -2.914823 -1.254152 1.391868 7 1 0 -1.211800 -2.441376 -0.029844 8 1 0 -1.211616 2.441193 -0.031447 9 6 0 1.425362 -1.139691 0.238304 10 6 0 0.292233 -0.705127 1.099670 11 6 0 0.292028 0.705013 1.099669 12 6 0 1.424988 1.140038 0.238370 13 8 0 2.077274 0.000315 -0.274270 14 1 0 -0.065704 -1.347064 1.908085 15 1 0 -0.066404 1.346810 1.907971 16 8 0 1.885733 2.219142 -0.097718 17 8 0 1.886547 -2.218564 -0.097885 18 6 0 -0.966188 0.760500 -1.439241 19 1 0 0.044499 1.145323 -1.745554 20 1 0 -1.693401 1.129791 -2.215800 21 6 0 -0.966136 -0.761662 -1.438717 22 1 0 0.044622 -1.146709 -1.744558 23 1 0 -1.693207 -1.131650 -2.215065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200350 0.8807789 0.6753588 ********************************************************************** 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 -- -1.55550 -1.45665 -1.44457 -1.36910 -1.23236 Alpha occ. eigenvalues -- -1.19011 -1.18107 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83224 -0.81028 -0.67967 -0.66423 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63203 -0.59050 -0.58329 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43244 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080665 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859917 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861909 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677306 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205121 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205273 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677290 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.264568 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829393 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829387 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263230 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151510 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892500 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897096 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151493 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892518 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897099 Mulliken charges: 1 1 C -0.148978 2 C -0.148956 3 C -0.080725 4 C -0.080665 5 H 0.140073 6 H 0.140083 7 H 0.138091 8 H 0.138127 9 C 0.322694 10 C -0.205121 11 C -0.205273 12 C 0.322710 13 O -0.264568 14 H 0.170607 15 H 0.170613 16 O -0.263265 17 O -0.263230 18 C -0.151510 19 H 0.107500 20 H 0.102904 21 C -0.151493 22 H 0.107482 23 H 0.102901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008905 2 C -0.008873 3 C 0.057366 4 C 0.057461 9 C 0.322694 10 C -0.034514 11 C -0.034660 12 C 0.322710 13 O -0.264568 16 O -0.263265 17 O -0.263230 18 C 0.058894 21 C 0.058891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2728 Y= -0.0012 Z= 1.7783 Tot= 5.5646 N-N= 4.705512712681D+02 E-N=-8.432548546359D+02 KE=-4.715011293866D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RAM1|ZDO|C10H10O3|XZ7013|09-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||exoTS berny AM1 try||0,1|C,-2.2105023593,-0.8137987694,0.6995370216|C,-2.211206250 1,-0.8141587743,-0.6971856971|C,-1.338885609,0.0523418363,-1.354933713 7|C,-1.3374202542,0.0528520475,1.35601729|H,-2.7615609816,-1.585284719 3,1.2563351555|H,-2.7627696707,-1.5859994854,-1.2529796197|H,-1.173306 2029,-0.0388715629,-2.4408580787|H,-1.1703142859,-0.0382056453,2.44170 97114|C,1.4773826842,-0.1062920546,-1.1407765898|C,0.4131776369,-1.051 2799997,-0.7057569256|C,0.4138195707,-1.0515684454,0.7043825821|C,1.47 83836956,-0.106827924,1.1389512977|O,2.0891849419,0.454073007,-0.00102 92642|H,0.1172605814,-1.884411298,-1.3476786555|H,0.1181713293,-1.8848 730113,1.3461951663|O,1.9129316251,0.263059088,2.2178669111|O,1.911066 8457,0.2641482332,-2.2198387079|C,-1.0334789677,1.3844840157,0.7612102 678|H,-0.0487316289,1.7665664122,1.1455161413|H,-1.8173251381,2.103522 3665,1.1311119037|C,-1.0343003893,1.3842602156,-0.760951647|H,-0.04990 91781,1.7660275247,-1.1465150733|H,-1.8184333691,2.103241882,-1.130329 4759||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=5.650e-009 |RMSF=2.257e-005|Dipole=-2.0153874,-0.8551127,0.0005643|PG=C01 [X(C10H 10O3)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 17:51:19 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" ------------------ exoTS bernyAM1 try ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2105023593,-0.8137987694,0.6995370216 C,0,-2.2112062501,-0.8141587743,-0.6971856971 C,0,-1.338885609,0.0523418363,-1.3549337137 C,0,-1.3374202542,0.0528520475,1.35601729 H,0,-2.7615609816,-1.5852847193,1.2563351555 H,0,-2.7627696707,-1.5859994854,-1.2529796197 H,0,-1.1733062029,-0.0388715629,-2.4408580787 H,0,-1.1703142859,-0.0382056453,2.4417097114 C,0,1.4773826842,-0.1062920546,-1.1407765898 C,0,0.4131776369,-1.0512799997,-0.7057569256 C,0,0.4138195707,-1.0515684454,0.7043825821 C,0,1.4783836956,-0.106827924,1.1389512977 O,0,2.0891849419,0.454073007,-0.0010292642 H,0,0.1172605814,-1.884411298,-1.3476786555 H,0,0.1181713293,-1.8848730113,1.3461951663 O,0,1.9129316251,0.263059088,2.2178669111 O,0,1.9110668457,0.2641482332,-2.2198387079 C,0,-1.0334789677,1.3844840157,0.7612102678 H,0,-0.0487316289,1.7665664122,1.1455161413 H,0,-1.8173251381,2.1035223665,1.1311119037 C,0,-1.0343003893,1.3842602156,-0.760951647 H,0,-0.0499091781,1.7660275247,-1.1465150733 H,0,-1.8184333691,2.103241882,-1.1303294759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6351 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.6351 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1023 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1701 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(4,11) 2.1705 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.4097 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.2205 calculate D2E/DX2 analytically ! ! R17 R(9,22) 2.4162 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(11,15) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.4097 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.124 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.1262 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.5222 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1172 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3965 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.1328 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.7643 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 115.7792 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 118.1139 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.3936 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 90.1589 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.7711 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 115.7728 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.4817 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 119.6945 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 97.5477 calculate D2E/DX2 analytically ! ! A14 A(7,3,21) 115.8523 calculate D2E/DX2 analytically ! ! A15 A(10,3,21) 99.8071 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 120.4849 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 119.6911 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 97.548 calculate D2E/DX2 analytically ! ! A19 A(8,4,18) 115.8602 calculate D2E/DX2 analytically ! ! A20 A(11,4,18) 99.8076 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 109.0513 calculate D2E/DX2 analytically ! ! A22 A(10,9,17) 134.8491 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 92.3344 calculate D2E/DX2 analytically ! ! A24 A(13,9,17) 116.0994 calculate D2E/DX2 analytically ! ! A25 A(13,9,22) 88.179 calculate D2E/DX2 analytically ! ! A26 A(17,9,22) 89.2731 calculate D2E/DX2 analytically ! ! A27 A(2,10,9) 130.9952 calculate D2E/DX2 analytically ! ! A28 A(2,10,11) 89.8407 calculate D2E/DX2 analytically ! ! A29 A(2,10,14) 78.5091 calculate D2E/DX2 analytically ! ! A30 A(3,10,9) 99.6119 calculate D2E/DX2 analytically ! ! A31 A(3,10,11) 107.435 calculate D2E/DX2 analytically ! ! A32 A(3,10,14) 89.62 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 106.9846 calculate D2E/DX2 analytically ! ! A34 A(9,10,14) 120.4065 calculate D2E/DX2 analytically ! ! A35 A(11,10,14) 125.9794 calculate D2E/DX2 analytically ! ! A36 A(1,11,10) 89.8676 calculate D2E/DX2 analytically ! ! A37 A(1,11,12) 130.9713 calculate D2E/DX2 analytically ! ! A38 A(1,11,15) 78.4869 calculate D2E/DX2 analytically ! ! A39 A(4,11,10) 107.4424 calculate D2E/DX2 analytically ! ! A40 A(4,11,12) 99.5829 calculate D2E/DX2 analytically ! ! A41 A(4,11,15) 89.6217 calculate D2E/DX2 analytically ! ! A42 A(10,11,12) 106.9903 calculate D2E/DX2 analytically ! ! A43 A(10,11,15) 125.9771 calculate D2E/DX2 analytically ! ! A44 A(12,11,15) 120.412 calculate D2E/DX2 analytically ! ! A45 A(11,12,13) 109.0502 calculate D2E/DX2 analytically ! ! A46 A(11,12,16) 134.8459 calculate D2E/DX2 analytically ! ! A47 A(13,12,16) 116.1036 calculate D2E/DX2 analytically ! ! A48 A(9,13,12) 107.9147 calculate D2E/DX2 analytically ! ! A49 A(4,18,19) 110.2474 calculate D2E/DX2 analytically ! ! A50 A(4,18,20) 107.3113 calculate D2E/DX2 analytically ! ! A51 A(4,18,21) 113.5169 calculate D2E/DX2 analytically ! ! A52 A(19,18,20) 106.2871 calculate D2E/DX2 analytically ! ! A53 A(19,18,21) 110.0249 calculate D2E/DX2 analytically ! ! A54 A(20,18,21) 109.1582 calculate D2E/DX2 analytically ! ! A55 A(3,21,18) 113.5115 calculate D2E/DX2 analytically ! ! A56 A(3,21,22) 110.2386 calculate D2E/DX2 analytically ! ! A57 A(3,21,23) 107.3162 calculate D2E/DX2 analytically ! ! A58 A(18,21,22) 110.0291 calculate D2E/DX2 analytically ! ! A59 A(18,21,23) 109.1644 calculate D2E/DX2 analytically ! ! A60 A(22,21,23) 106.2865 calculate D2E/DX2 analytically ! ! A61 A(9,22,21) 106.8322 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0095 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3346 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 49.9562 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -170.3492 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -0.0051 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,10) -120.3835 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -49.98 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 120.3641 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,10) -0.0143 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) -168.9433 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,18) 34.3775 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 1.3594 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,18) -155.3198 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,10) 0.0266 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,12) 112.6708 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,15) -126.8431 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,10) 124.2918 calculate D2E/DX2 analytically ! ! D18 D(5,1,11,12) -123.064 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,15) -2.5779 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 168.9795 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,21) -34.3646 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,7) -1.3265 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,21) 155.3293 calculate D2E/DX2 analytically ! ! D24 D(1,2,10,9) -112.593 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,11) 0.0266 calculate D2E/DX2 analytically ! ! D26 D(1,2,10,14) 126.9021 calculate D2E/DX2 analytically ! ! D27 D(6,2,10,9) 123.1319 calculate D2E/DX2 analytically ! ! D28 D(6,2,10,11) -124.2484 calculate D2E/DX2 analytically ! ! D29 D(6,2,10,14) 2.627 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) 68.0861 calculate D2E/DX2 analytically ! ! D31 D(7,3,10,11) 179.4153 calculate D2E/DX2 analytically ! ! D32 D(7,3,10,14) -52.7261 calculate D2E/DX2 analytically ! ! D33 D(21,3,10,9) -49.9022 calculate D2E/DX2 analytically ! ! D34 D(21,3,10,11) 61.427 calculate D2E/DX2 analytically ! ! D35 D(21,3,10,14) -170.7144 calculate D2E/DX2 analytically ! ! D36 D(2,3,21,18) 32.8888 calculate D2E/DX2 analytically ! ! D37 D(2,3,21,22) 156.8399 calculate D2E/DX2 analytically ! ! D38 D(2,3,21,23) -87.8173 calculate D2E/DX2 analytically ! ! D39 D(7,3,21,18) -169.4116 calculate D2E/DX2 analytically ! ! D40 D(7,3,21,22) -45.4606 calculate D2E/DX2 analytically ! ! D41 D(7,3,21,23) 69.8822 calculate D2E/DX2 analytically ! ! D42 D(10,3,21,18) -66.0038 calculate D2E/DX2 analytically ! ! D43 D(10,3,21,22) 57.9472 calculate D2E/DX2 analytically ! ! D44 D(10,3,21,23) 173.29 calculate D2E/DX2 analytically ! ! D45 D(8,4,11,10) -179.3687 calculate D2E/DX2 analytically ! ! D46 D(8,4,11,12) -68.0428 calculate D2E/DX2 analytically ! ! D47 D(8,4,11,15) 52.7727 calculate D2E/DX2 analytically ! ! D48 D(18,4,11,10) -61.372 calculate D2E/DX2 analytically ! ! D49 D(18,4,11,12) 49.9539 calculate D2E/DX2 analytically ! ! D50 D(18,4,11,15) 170.7694 calculate D2E/DX2 analytically ! ! D51 D(1,4,18,19) -156.847 calculate D2E/DX2 analytically ! ! D52 D(1,4,18,20) 87.8076 calculate D2E/DX2 analytically ! ! D53 D(1,4,18,21) -32.8908 calculate D2E/DX2 analytically ! ! D54 D(8,4,18,19) 45.4321 calculate D2E/DX2 analytically ! ! D55 D(8,4,18,20) -69.9133 calculate D2E/DX2 analytically ! ! D56 D(8,4,18,21) 169.3883 calculate D2E/DX2 analytically ! ! D57 D(11,4,18,19) -57.9787 calculate D2E/DX2 analytically ! ! D58 D(11,4,18,20) -173.3241 calculate D2E/DX2 analytically ! ! D59 D(11,4,18,21) 65.9776 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,2) 104.5888 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,3) 111.1062 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,11) -0.5771 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,14) -153.6391 calculate D2E/DX2 analytically ! ! D64 D(17,9,10,2) -75.5873 calculate D2E/DX2 analytically ! ! D65 D(17,9,10,3) -69.0699 calculate D2E/DX2 analytically ! ! D66 D(17,9,10,11) 179.2468 calculate D2E/DX2 analytically ! ! D67 D(17,9,10,14) 26.1848 calculate D2E/DX2 analytically ! ! D68 D(22,9,10,2) 15.7101 calculate D2E/DX2 analytically ! ! D69 D(22,9,10,3) 22.2275 calculate D2E/DX2 analytically ! ! D70 D(22,9,10,11) -89.4558 calculate D2E/DX2 analytically ! ! D71 D(22,9,10,14) 117.4822 calculate D2E/DX2 analytically ! ! D72 D(10,9,13,12) 0.9392 calculate D2E/DX2 analytically ! ! D73 D(17,9,13,12) -178.9218 calculate D2E/DX2 analytically ! ! D74 D(22,9,13,12) 92.7806 calculate D2E/DX2 analytically ! ! D75 D(10,9,22,21) 4.0395 calculate D2E/DX2 analytically ! ! D76 D(13,9,22,21) -104.9597 calculate D2E/DX2 analytically ! ! D77 D(17,9,22,21) 138.8987 calculate D2E/DX2 analytically ! ! D78 D(2,10,11,1) -0.0141 calculate D2E/DX2 analytically ! ! D79 D(2,10,11,4) -27.0735 calculate D2E/DX2 analytically ! ! D80 D(2,10,11,12) -133.2419 calculate D2E/DX2 analytically ! ! D81 D(2,10,11,15) 75.608 calculate D2E/DX2 analytically ! ! D82 D(3,10,11,1) 27.031 calculate D2E/DX2 analytically ! ! D83 D(3,10,11,4) -0.0283 calculate D2E/DX2 analytically ! ! D84 D(3,10,11,12) -106.1968 calculate D2E/DX2 analytically ! ! D85 D(3,10,11,15) 102.6531 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,1) 133.2267 calculate D2E/DX2 analytically ! ! D87 D(9,10,11,4) 106.1673 calculate D2E/DX2 analytically ! ! D88 D(9,10,11,12) -0.0011 calculate D2E/DX2 analytically ! ! D89 D(9,10,11,15) -151.1512 calculate D2E/DX2 analytically ! ! D90 D(14,10,11,1) -75.6433 calculate D2E/DX2 analytically ! ! D91 D(14,10,11,4) -102.7027 calculate D2E/DX2 analytically ! ! D92 D(14,10,11,12) 151.1289 calculate D2E/DX2 analytically ! ! D93 D(14,10,11,15) -0.0212 calculate D2E/DX2 analytically ! ! D94 D(1,11,12,13) -104.618 calculate D2E/DX2 analytically ! ! D95 D(1,11,12,16) 75.5558 calculate D2E/DX2 analytically ! ! D96 D(4,11,12,13) -111.1026 calculate D2E/DX2 analytically ! ! D97 D(4,11,12,16) 69.0711 calculate D2E/DX2 analytically ! ! D98 D(10,11,12,13) 0.579 calculate D2E/DX2 analytically ! ! D99 D(10,11,12,16) -179.2473 calculate D2E/DX2 analytically ! ! D100 D(15,11,12,13) 153.657 calculate D2E/DX2 analytically ! ! D101 D(15,11,12,16) -26.1692 calculate D2E/DX2 analytically ! ! D102 D(11,12,13,9) -0.9399 calculate D2E/DX2 analytically ! ! D103 D(16,12,13,9) 178.923 calculate D2E/DX2 analytically ! ! D104 D(4,18,21,3) -0.0009 calculate D2E/DX2 analytically ! ! D105 D(4,18,21,22) -124.0658 calculate D2E/DX2 analytically ! ! D106 D(4,18,21,23) 119.6579 calculate D2E/DX2 analytically ! ! D107 D(19,18,21,3) 124.0762 calculate D2E/DX2 analytically ! ! D108 D(19,18,21,22) 0.0114 calculate D2E/DX2 analytically ! ! D109 D(19,18,21,23) -116.265 calculate D2E/DX2 analytically ! ! D110 D(20,18,21,3) -119.6527 calculate D2E/DX2 analytically ! ! D111 D(20,18,21,22) 116.2825 calculate D2E/DX2 analytically ! ! D112 D(20,18,21,23) 0.0061 calculate D2E/DX2 analytically ! ! D113 D(3,21,22,9) -42.4403 calculate D2E/DX2 analytically ! ! D114 D(18,21,22,9) 83.5013 calculate D2E/DX2 analytically ! ! D115 D(23,21,22,9) -158.4302 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210502 -0.813799 0.699537 2 6 0 -2.211206 -0.814159 -0.697186 3 6 0 -1.338886 0.052342 -1.354934 4 6 0 -1.337420 0.052852 1.356017 5 1 0 -2.761561 -1.585285 1.256335 6 1 0 -2.762770 -1.585999 -1.252980 7 1 0 -1.173306 -0.038872 -2.440858 8 1 0 -1.170314 -0.038206 2.441710 9 6 0 1.477383 -0.106292 -1.140777 10 6 0 0.413178 -1.051280 -0.705757 11 6 0 0.413820 -1.051568 0.704383 12 6 0 1.478384 -0.106828 1.138951 13 8 0 2.089185 0.454073 -0.001029 14 1 0 0.117261 -1.884411 -1.347679 15 1 0 0.118171 -1.884873 1.346195 16 8 0 1.912932 0.263059 2.217867 17 8 0 1.911067 0.264148 -2.219839 18 6 0 -1.033479 1.384484 0.761210 19 1 0 -0.048732 1.766566 1.145516 20 1 0 -1.817325 2.103522 1.131112 21 6 0 -1.034300 1.384260 -0.760952 22 1 0 -0.049909 1.766028 -1.146515 23 1 0 -1.818433 2.103242 -1.130329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396723 0.000000 3 C 2.393902 1.394417 0.000000 4 C 1.394390 2.393920 2.710951 0.000000 5 H 1.099491 2.171122 3.394783 2.172926 0.000000 6 H 2.171086 1.099485 2.173017 3.394749 2.509315 7 H 3.396818 2.172257 1.102256 3.801527 4.310822 8 H 2.172257 3.396796 3.801462 1.102245 2.516075 9 C 4.181844 3.782002 2.828850 3.765956 5.089421 10 C 2.985791 2.635088 2.170055 2.921406 3.770137 11 C 2.635076 2.985217 2.920852 2.170533 3.266886 12 C 3.781636 4.181482 3.765874 2.828669 4.491853 13 O 4.537136 4.537225 3.707575 3.707314 5.410146 14 H 3.279601 2.643925 2.423103 3.630297 3.893325 15 H 2.643499 3.278389 3.629313 2.423556 2.896668 16 O 4.524119 5.163956 4.835661 3.369237 5.117792 17 O 5.164500 4.524860 3.369735 4.835707 6.110453 18 C 2.494321 2.889289 2.519115 1.489772 3.471447 19 H 3.395649 3.838227 3.294740 2.154494 4.313540 20 H 2.975165 3.465642 3.258323 2.118051 3.809798 21 C 2.889280 2.494438 1.489830 2.519144 3.983851 22 H 3.838173 3.395654 2.154441 3.294742 4.935386 23 H 3.465726 2.975418 2.118161 3.258434 4.493427 6 7 8 9 10 6 H 0.000000 7 H 2.516159 0.000000 8 H 4.310720 4.882569 0.000000 9 C 4.492329 2.953119 4.455238 0.000000 10 C 3.266806 2.559781 3.666103 1.488213 0.000000 11 C 3.769297 3.665660 2.560213 2.330091 1.410140 12 C 5.088876 4.455459 2.952539 2.279728 2.330151 13 O 5.410244 4.103609 4.102883 1.409729 2.360451 14 H 2.896997 2.503322 4.407470 2.248210 1.092583 15 H 3.891639 4.406519 2.504102 3.346018 2.234371 16 O 6.109662 5.596405 3.106006 3.406847 3.538972 17 O 5.118849 3.107093 5.596102 1.220526 2.503291 18 C 3.983865 3.506955 2.206093 3.484881 3.190259 19 H 4.935431 4.169695 2.489029 3.326223 3.403062 20 H 4.493365 4.214686 2.592930 4.571636 4.278085 21 C 3.471619 2.206063 3.506986 2.945261 2.833742 22 H 4.313587 2.488977 4.169643 2.416244 2.888934 23 H 3.810160 2.592745 4.214893 3.967941 3.887333 11 12 13 14 15 11 C 0.000000 12 C 1.488181 0.000000 13 O 2.360384 1.409696 0.000000 14 H 2.234397 3.346011 3.342224 0.000000 15 H 1.092578 2.248238 3.342241 2.693874 0.000000 16 O 2.503241 1.220536 2.234066 4.533120 2.931653 17 O 3.538916 3.406803 2.234035 2.931674 4.533141 18 C 2.834123 2.945531 3.346297 4.056759 3.515281 19 H 2.889712 2.416967 2.758241 4.424162 3.660757 20 H 3.887763 3.968300 4.388992 5.078449 4.438435 21 C 3.190222 3.485191 3.346474 3.514905 4.056537 22 H 3.402898 3.326653 2.758457 3.659797 4.423904 23 H 4.278078 4.571985 4.389141 4.437965 5.078255 16 17 18 19 20 16 O 0.000000 17 O 4.437706 0.000000 18 C 3.472863 4.337298 0.000000 19 H 2.694178 4.174169 1.124013 0.000000 20 H 4.299204 5.339763 1.126170 1.800464 0.000000 21 C 4.337814 3.472491 1.522162 2.179937 2.170339 22 H 4.175012 2.693157 2.180000 2.292032 2.902628 23 H 5.340391 4.298659 2.170412 2.902528 2.261442 21 22 23 21 C 0.000000 22 H 1.124025 0.000000 23 H 1.126161 1.800459 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 -2.306666 0.698546 0.663356 2 6 0 -2.306580 -0.698176 0.663995 3 6 0 -1.370611 -1.355569 -0.133624 4 6 0 -1.370693 1.355382 -0.134669 5 1 0 -2.915028 1.255163 1.390648 6 1 0 -2.914823 -1.254152 1.391868 7 1 0 -1.211800 -2.441376 -0.029844 8 1 0 -1.211616 2.441193 -0.031447 9 6 0 1.425362 -1.139691 0.238304 10 6 0 0.292233 -0.705127 1.099670 11 6 0 0.292028 0.705013 1.099669 12 6 0 1.424988 1.140038 0.238370 13 8 0 2.077274 0.000315 -0.274270 14 1 0 -0.065704 -1.347064 1.908085 15 1 0 -0.066404 1.346810 1.907971 16 8 0 1.885733 2.219142 -0.097718 17 8 0 1.886547 -2.218564 -0.097885 18 6 0 -0.966188 0.760500 -1.439241 19 1 0 0.044499 1.145323 -1.745554 20 1 0 -1.693401 1.129791 -2.215800 21 6 0 -0.966136 -0.761662 -1.438717 22 1 0 0.044622 -1.146709 -1.744558 23 1 0 -1.693207 -1.131650 -2.215065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200350 0.8807789 0.6753588 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 470.5512712681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exoTS bernyAM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197895998E-01 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55550 -1.45665 -1.44457 -1.36910 -1.23236 Alpha occ. eigenvalues -- -1.19011 -1.18107 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83224 -0.81028 -0.67967 -0.66423 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63203 -0.59050 -0.58329 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43244 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080665 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859917 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861909 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677306 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205121 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205273 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677290 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.264568 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829393 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829387 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263230 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151510 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892500 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897096 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151493 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892518 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897099 Mulliken charges: 1 1 C -0.148978 2 C -0.148956 3 C -0.080725 4 C -0.080665 5 H 0.140073 6 H 0.140083 7 H 0.138091 8 H 0.138127 9 C 0.322694 10 C -0.205121 11 C -0.205273 12 C 0.322710 13 O -0.264568 14 H 0.170607 15 H 0.170613 16 O -0.263265 17 O -0.263230 18 C -0.151510 19 H 0.107500 20 H 0.102904 21 C -0.151493 22 H 0.107482 23 H 0.102901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008905 2 C -0.008873 3 C 0.057366 4 C 0.057461 9 C 0.322694 10 C -0.034514 11 C -0.034660 12 C 0.322710 13 O -0.264568 16 O -0.263265 17 O -0.263230 18 C 0.058894 21 C 0.058891 APT charges: 1 1 C -0.157164 2 C -0.157025 3 C -0.119491 4 C -0.119118 5 H 0.140650 6 H 0.140661 7 H 0.098342 8 H 0.098328 9 C 1.154983 10 C -0.135945 11 C -0.136400 12 C 1.155168 13 O -0.819632 14 H 0.094419 15 H 0.094438 16 O -0.718215 17 O -0.718177 18 C -0.063228 19 H 0.057110 20 H 0.058150 21 C -0.063094 22 H 0.057085 23 H 0.058136 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016513 2 C -0.016365 3 C -0.021149 4 C -0.020789 9 C 1.154983 10 C -0.041526 11 C -0.041962 12 C 1.155168 13 O -0.819632 16 O -0.718215 17 O -0.718177 18 C 0.052031 21 C 0.052127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2728 Y= -0.0012 Z= 1.7783 Tot= 5.5646 N-N= 4.705512712681D+02 E-N=-8.432548546248D+02 KE=-4.715011293921D+01 Exact polarizability: 112.824 -0.005 122.738 -7.063 -0.010 70.264 Approx polarizability: 87.626 -0.007 117.864 -8.100 -0.013 51.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.4566 -0.5046 -0.1526 -0.0047 2.7386 3.0056 Low frequencies --- 4.4566 61.0059 123.8969 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3324418 16.5149489 8.9844582 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.4566 61.0059 123.8969 Red. masses -- 7.0431 4.4915 7.1615 Frc consts -- 2.7391 0.0098 0.0648 IR Inten -- 96.8084 0.5527 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 0.04 0.10 -0.07 -0.08 -0.15 -0.02 2 6 -0.05 0.09 0.05 -0.04 0.10 0.07 0.08 -0.15 0.02 3 6 0.32 0.07 0.16 -0.09 -0.04 0.12 0.15 -0.06 0.03 4 6 0.32 -0.07 0.16 0.09 -0.04 -0.12 -0.15 -0.06 -0.03 5 1 -0.18 0.05 -0.18 0.07 0.20 -0.13 -0.15 -0.21 -0.04 6 1 -0.18 -0.05 -0.18 -0.07 0.20 0.13 0.15 -0.21 0.04 7 1 0.04 0.02 0.05 -0.16 -0.04 0.22 0.30 -0.04 0.05 8 1 0.04 -0.02 0.05 0.16 -0.04 -0.22 -0.30 -0.04 -0.05 9 6 -0.02 0.00 0.01 0.00 0.04 -0.09 -0.11 0.07 0.00 10 6 -0.25 -0.13 -0.23 0.01 -0.03 -0.03 -0.01 0.18 0.06 11 6 -0.25 0.12 -0.23 -0.01 -0.03 0.03 0.01 0.18 -0.06 12 6 -0.02 0.00 0.01 0.00 0.04 0.09 0.11 0.07 0.00 13 8 -0.01 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 14 1 0.28 0.12 0.21 0.07 -0.07 -0.04 0.00 0.26 0.13 15 1 0.28 -0.12 0.21 -0.07 -0.07 0.04 0.00 0.26 -0.13 16 8 0.01 0.00 0.00 0.01 0.07 0.19 0.33 0.01 0.11 17 8 0.01 0.00 0.00 -0.01 0.07 -0.19 -0.33 0.01 -0.11 18 6 0.00 0.00 0.00 0.10 -0.18 -0.05 -0.05 -0.04 0.00 19 1 -0.02 -0.01 -0.08 0.16 -0.33 -0.02 -0.05 0.02 0.06 20 1 -0.07 0.03 0.08 0.19 -0.15 -0.12 -0.02 -0.09 -0.05 21 6 0.00 0.00 0.00 -0.10 -0.18 0.05 0.04 -0.04 0.00 22 1 -0.02 0.01 -0.08 -0.16 -0.33 0.02 0.05 0.02 -0.06 23 1 -0.07 -0.03 0.08 -0.19 -0.15 0.12 0.02 -0.09 0.05 4 5 6 A A A Frequencies -- 139.1850 167.6457 218.9099 Red. masses -- 8.3643 14.3917 4.4358 Frc consts -- 0.0955 0.2383 0.1252 IR Inten -- 4.1563 0.3646 0.2166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 2 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 3 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 5 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 6 1 -0.04 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 7 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 8 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 9 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 10 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 11 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 12 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 13 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 14 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 15 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 16 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 17 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 18 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 19 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 20 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 21 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 22 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 23 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7476 257.8326 359.4237 Red. masses -- 3.8326 1.9104 3.0033 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3433 0.1316 2.8161 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 5 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 6 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 7 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 8 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 9 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 10 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 11 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 12 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 13 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 14 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 15 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 16 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 17 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 18 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 19 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 20 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 21 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 22 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 23 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6083 446.5590 500.8215 Red. masses -- 11.0257 7.0443 2.1244 Frc consts -- 0.9912 0.8276 0.3139 IR Inten -- 19.5732 0.0300 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 2 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 3 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 4 6 0.04 -0.01 0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 5 1 -0.15 0.00 -0.14 -0.14 0.04 -0.18 0.42 -0.06 0.40 6 1 -0.15 0.00 -0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 7 1 0.12 0.03 0.10 -0.01 0.01 -0.05 0.10 0.03 0.08 8 1 0.12 -0.03 0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 9 6 0.13 0.01 -0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 10 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 0.01 0.04 11 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 12 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 13 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 14 1 0.20 -0.02 -0.12 0.10 0.17 0.34 0.02 0.07 0.09 15 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 16 8 -0.31 0.28 0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 17 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 18 6 -0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 -0.02 19 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 20 1 -0.10 -0.01 0.08 0.04 0.14 0.04 0.17 0.01 -0.16 21 6 -0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 22 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 23 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 13 14 15 A A A Frequencies -- 554.9178 581.9178 601.5244 Red. masses -- 6.2293 5.5741 5.5639 Frc consts -- 1.1302 1.1121 1.1861 IR Inten -- 17.4775 0.4702 1.3365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 2 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 3 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 4 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 5 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 6 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 7 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 8 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 9 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 10 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 11 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 12 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 13 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 14 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 15 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 16 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 17 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 18 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 19 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 20 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 21 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 22 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 23 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 16 17 18 A A A Frequencies -- 674.2861 698.0607 734.5519 Red. masses -- 6.7835 12.1777 6.0679 Frc consts -- 1.8172 3.4962 1.9290 IR Inten -- 9.2603 0.8833 4.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 5 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 6 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 7 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 8 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 9 6 0.27 -0.03 0.32 -0.05 -0.39 -0.05 0.09 0.06 0.30 10 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 11 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 12 6 0.27 0.03 0.33 -0.06 0.39 -0.05 -0.09 0.06 -0.30 13 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 0.03 0.00 14 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 15 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 16 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 0.09 0.11 0.02 17 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 -0.09 0.11 -0.02 18 6 -0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 19 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 20 1 0.05 0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 21 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 22 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 23 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5420 802.4052 819.7660 Red. masses -- 5.8263 1.1457 1.2141 Frc consts -- 2.0434 0.4346 0.4807 IR Inten -- 7.5784 72.0916 0.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 2 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 5 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 6 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 7 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 8 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 9 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 10 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 11 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 12 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 13 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 15 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 16 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 19 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 20 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 21 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 22 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 23 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 22 23 24 A A A Frequencies -- 877.6322 891.9719 971.1096 Red. masses -- 1.5095 1.1532 1.4855 Frc consts -- 0.6850 0.5406 0.8254 IR Inten -- 1.2833 13.6190 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 3 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 5 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 6 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 7 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 8 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 9 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 10 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 11 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 12 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 13 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 15 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 16 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 19 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 20 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 21 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 22 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 23 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7724 984.8618 996.8787 Red. masses -- 1.3222 1.4600 2.0531 Frc consts -- 0.7432 0.8343 1.2021 IR Inten -- 0.0541 2.7321 0.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 0.02 -0.01 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 5 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.01 -0.11 -0.11 6 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 7 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 8 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 9 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 10 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 11 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 12 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 13 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 15 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 16 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 19 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 20 1 -0.03 -0.15 -0.06 -0.03 0.00 0.04 0.08 -0.14 -0.13 21 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 22 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 23 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1299 1063.7590 1068.9134 Red. masses -- 1.6383 2.0739 2.1202 Frc consts -- 1.0828 1.3827 1.4273 IR Inten -- 0.0527 1.9115 19.2091 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.02 0.00 0.05 -0.01 0.02 0.02 0.00 0.00 0.02 3 6 -0.06 -0.03 -0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 0.06 -0.03 0.03 0.01 0.06 0.07 0.01 -0.02 0.00 5 1 0.13 0.15 -0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 6 1 -0.13 0.15 0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 7 1 0.16 0.03 0.17 -0.31 -0.08 0.41 0.06 0.00 0.06 8 1 -0.17 0.03 -0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 9 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 10 6 0.00 0.00 -0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 11 6 0.00 0.00 0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 12 6 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 13 8 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 14 1 0.22 -0.03 0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 15 1 -0.22 -0.03 -0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 16 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 17 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 18 6 -0.13 0.00 0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 19 1 -0.01 0.11 0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 20 1 0.21 0.05 -0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 21 6 0.13 0.00 -0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 22 1 0.01 0.11 -0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 23 1 -0.21 0.04 0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9714 1099.5026 1101.8307 Red. masses -- 1.1745 5.1185 1.6997 Frc consts -- 0.8312 3.6457 1.2158 IR Inten -- 3.2017 2.8795 9.4097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 3 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 4 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 5 1 0.01 -0.01 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 6 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 7 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 8 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 9 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 10 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 11 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.03 -0.02 0.01 12 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 13 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 14 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.12 0.09 0.14 15 1 -0.32 -0.56 0.22 0.36 0.23 -0.33 -0.11 0.09 -0.14 16 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 17 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 18 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 19 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 20 1 0.00 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 21 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 22 1 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 23 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 34 35 36 A A A Frequencies -- 1160.5739 1167.4932 1182.3364 Red. masses -- 1.1602 1.1565 1.2252 Frc consts -- 0.9207 0.9288 1.0091 IR Inten -- 1.3447 3.2566 0.6735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 0.01 0.00 0.04 -0.02 -0.03 2 6 -0.03 -0.03 0.03 0.00 0.01 0.00 0.04 0.02 -0.03 3 6 -0.03 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.04 -0.04 4 6 -0.03 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.04 5 1 -0.03 0.01 0.04 0.01 0.03 -0.01 0.21 0.41 -0.22 6 1 -0.03 -0.01 0.04 -0.01 0.03 0.01 0.21 -0.41 -0.22 7 1 0.12 -0.02 -0.08 0.06 0.00 -0.12 -0.20 0.06 0.38 8 1 0.12 0.02 -0.08 -0.06 0.00 0.12 -0.20 -0.05 0.38 9 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 11 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 1 0.09 -0.03 0.01 0.02 0.00 0.01 0.08 -0.03 0.02 15 1 0.09 0.03 0.01 -0.02 0.00 -0.01 0.08 0.03 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 0.02 0.05 19 1 0.09 -0.35 -0.30 -0.07 0.41 0.08 0.02 -0.08 0.01 20 1 -0.09 0.38 0.29 0.01 -0.51 -0.17 -0.05 0.10 0.12 21 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 -0.02 0.05 22 1 0.09 0.35 -0.30 0.07 0.41 -0.08 0.02 0.08 0.01 23 1 -0.09 -0.38 0.29 -0.01 -0.51 0.17 -0.05 -0.10 0.12 37 38 39 A A A Frequencies -- 1198.5524 1203.0888 1208.0401 Red. masses -- 1.5072 1.5009 1.9725 Frc consts -- 1.2756 1.2800 1.6961 IR Inten -- 96.4807 0.8588 158.0957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 3 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 4 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 5 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 6 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 7 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.02 -0.42 8 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 9 6 -0.06 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 10 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 11 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 12 6 0.06 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 13 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.17 0.00 14 1 0.12 -0.13 -0.08 -0.07 0.01 -0.03 0.20 -0.20 -0.11 15 1 -0.12 -0.13 0.08 -0.07 -0.01 -0.03 -0.20 -0.20 0.11 16 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 17 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 18 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 19 1 -0.03 0.18 0.05 -0.01 0.06 -0.04 0.04 -0.19 -0.07 20 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 21 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 22 1 0.03 0.18 -0.05 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 23 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.6919 1303.9716 1335.8801 Red. masses -- 1.1073 2.6333 1.3208 Frc consts -- 1.0075 2.6380 1.3887 IR Inten -- 3.1976 0.0502 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 5 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 6 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 7 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 8 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 9 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 11 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 15 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 16 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 18 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 19 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 20 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 21 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 22 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 23 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 43 44 45 A A A Frequencies -- 1391.3258 1401.5108 1409.2238 Red. masses -- 8.1540 1.1166 3.5016 Frc consts -- 9.2999 1.2923 4.0971 IR Inten -- 220.3636 5.3776 1.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 5 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 0.00 6 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 7 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 8 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 9 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 15 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 16 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 19 1 -0.06 0.04 -0.13 0.23 -0.24 0.40 0.05 -0.27 -0.27 20 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.07 -0.19 -0.18 21 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 22 1 -0.06 -0.04 -0.12 -0.23 -0.24 -0.39 0.05 0.27 -0.27 23 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 46 47 48 A A A Frequencies -- 1415.1476 1442.3234 1470.6666 Red. masses -- 1.1208 2.2873 6.0509 Frc consts -- 1.3225 2.8034 7.7108 IR Inten -- 3.2454 2.8753 95.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 0.01 0.01 -0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 3 6 0.00 0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 4 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 5 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 6 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 7 1 0.00 0.01 0.01 0.05 -0.07 -0.03 -0.13 0.01 -0.11 8 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 9 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 12 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 13 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 15 1 0.02 0.01 -0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 19 1 -0.23 0.23 -0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 20 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 21 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 22 1 -0.23 -0.24 -0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 23 1 0.35 -0.26 -0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 49 50 51 A A A Frequencies -- 1544.1229 1665.6954 1691.6704 Red. masses -- 4.5781 9.5866 8.3896 Frc consts -- 6.4313 15.6713 14.1456 IR Inten -- 1.8934 14.3331 17.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.23 -0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.09 0.23 -0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 3 6 -0.17 0.01 0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 4 6 -0.17 -0.01 0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 5 1 0.26 0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 0.03 6 1 0.26 -0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 7 1 0.25 0.05 -0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 8 1 0.25 -0.05 -0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 10 6 0.01 -0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 11 6 0.01 0.07 0.00 -0.01 0.33 -0.03 0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.07 -0.02 0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 15 1 -0.07 0.02 0.01 -0.09 0.05 0.18 0.01 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.03 -0.03 -0.08 0.00 0.02 -0.02 -0.03 0.01 0.08 19 1 0.03 -0.12 -0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 20 1 0.00 -0.08 -0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 21 6 0.03 0.03 -0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 22 1 0.03 0.12 -0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 23 1 0.00 0.08 -0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6504 2176.0089 2980.7340 Red. masses -- 13.1566 12.8711 1.0869 Frc consts -- 34.1409 35.9077 5.6899 IR Inten -- 632.3619 202.4770 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 10 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 12 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 13 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 16 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 17 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 19 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 20 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 22 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 23 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 55 56 57 A A A Frequencies -- 3003.4000 3071.9229 3073.1673 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.0974 11.7082 4.7088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.00 0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 19 1 -0.38 -0.16 0.14 0.50 0.18 -0.13 -0.50 -0.18 0.13 20 1 -0.34 0.19 -0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 21 6 0.06 0.00 0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 22 1 -0.38 0.16 0.14 0.51 -0.18 -0.14 0.49 -0.17 -0.13 23 1 -0.34 -0.19 -0.39 -0.30 -0.14 -0.30 -0.30 -0.14 -0.30 58 59 60 A A A Frequencies -- 3165.1904 3166.3596 3186.6542 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4457 IR Inten -- 57.6463 4.7106 32.5296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.03 -0.04 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 3 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 5 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 6 1 -0.06 -0.06 0.07 0.08 0.07 -0.09 0.39 0.35 -0.46 7 1 -0.11 0.70 -0.07 0.10 -0.66 0.07 -0.02 0.11 -0.01 8 1 0.10 0.67 0.07 0.11 0.70 0.07 0.02 0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8565 3224.4813 3230.5763 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2415 46.3030 82.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 15 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.24 0.42 0.52 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.253692049.028612672.27032 X 1.00000 0.00000 -0.00254 Y 0.00000 1.00000 0.00000 Z 0.00254 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22003 0.88078 0.67536 1 imaginary frequencies ignored. Zero-point vibrational energy 486498.9 (Joules/Mol) 116.27602 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.77 178.26 200.26 241.20 314.96 (Kelvin) 337.75 370.96 517.13 562.00 642.50 720.57 798.40 837.25 865.46 970.15 1004.35 1056.85 1110.08 1154.48 1179.46 1262.72 1283.35 1397.21 1405.36 1416.99 1434.28 1523.85 1530.51 1537.93 1576.86 1581.94 1585.29 1669.80 1679.76 1701.12 1724.45 1730.97 1738.10 1787.95 1876.12 1922.03 2001.80 2016.46 2027.56 2036.08 2075.18 2115.96 2221.65 2396.56 2433.93 3019.49 3130.79 4288.61 4321.22 4419.81 4421.60 4554.00 4555.68 4584.88 4599.56 4639.30 4648.07 Zero-point correction= 0.185298 (Hartree/Particle) Thermal correction to Energy= 0.195298 Thermal correction to Enthalpy= 0.196242 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134878 Sum of electronic and thermal Energies= 0.144878 Sum of electronic and thermal Enthalpies= 0.145822 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.551 39.242 98.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.774 33.280 26.390 Vibration 1 0.597 1.973 4.424 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.462 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165196D-68 -68.782001 -158.376411 Total V=0 0.281067D+17 16.448810 37.874785 Vib (Bot) 0.173621D-82 -82.760399 -190.562861 Vib (Bot) 1 0.338456D+01 0.529503 1.219225 Vib (Bot) 2 0.164790D+01 0.216932 0.499504 Vib (Bot) 3 0.146122D+01 0.164716 0.379274 Vib (Bot) 4 0.120301D+01 0.080270 0.184829 Vib (Bot) 5 0.903997D+00 -0.043833 -0.100929 Vib (Bot) 6 0.837264D+00 -0.077138 -0.177616 Vib (Bot) 7 0.754125D+00 -0.122557 -0.282197 Vib (Bot) 8 0.510153D+00 -0.292300 -0.673045 Vib (Bot) 9 0.459419D+00 -0.337791 -0.777792 Vib (Bot) 10 0.385090D+00 -0.414438 -0.954279 Vib (Bot) 11 0.327928D+00 -0.484222 -1.114962 Vib (Bot) 12 0.281467D+00 -0.550573 -1.267742 Vib (Bot) 13 0.261359D+00 -0.582763 -1.341861 Vib (Bot) 14 0.247846D+00 -0.605817 -1.394946 Vib (V=0) 0.295401D+03 2.470412 5.688335 Vib (V=0) 1 0.392130D+01 0.593430 1.366422 Vib (V=0) 2 0.222209D+01 0.346761 0.798447 Vib (V=0) 3 0.204440D+01 0.310566 0.715104 Vib (V=0) 4 0.180278D+01 0.255943 0.589331 Vib (V=0) 5 0.153306D+01 0.185559 0.427265 Vib (V=0) 6 0.147520D+01 0.168850 0.388792 Vib (V=0) 7 0.140482D+01 0.147622 0.339911 Vib (V=0) 8 0.121432D+01 0.084334 0.194186 Vib (V=0) 9 0.117902D+01 0.071521 0.164682 Vib (V=0) 10 0.113111D+01 0.053503 0.123195 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106419D+01 0.027018 0.062212 Vib (V=0) 14 0.105806D+01 0.024509 0.056434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101878D+07 6.008082 13.834120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001439 -0.000026770 0.000010696 2 6 0.000000129 0.000014941 -0.000000670 3 6 0.000021721 0.000031759 -0.000001202 4 6 0.000041717 0.000003076 -0.000023398 5 1 -0.000002060 -0.000000915 -0.000002234 6 1 -0.000002561 0.000006583 -0.000006747 7 1 -0.000005587 -0.000000947 0.000002284 8 1 -0.000007060 0.000004217 0.000001026 9 6 0.000021756 0.000018209 0.000081196 10 6 -0.000013777 0.000030249 0.000004730 11 6 -0.000019048 0.000024618 0.000018587 12 6 0.000007149 0.000010053 -0.000059328 13 8 -0.000062720 -0.000064564 -0.000013643 14 1 0.000009308 -0.000008649 0.000002506 15 1 0.000007276 -0.000000415 0.000000786 16 8 -0.000000634 0.000011632 -0.000018402 17 8 -0.000001207 0.000009187 0.000003344 18 6 0.000001149 -0.000000275 -0.000050229 19 1 0.000004255 -0.000008448 -0.000003821 20 1 0.000004354 0.000001413 -0.000008495 21 6 -0.000001579 -0.000056224 0.000033116 22 1 -0.000006172 0.000004818 0.000013715 23 1 0.000002152 -0.000003548 0.000016185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081196 RMS 0.000022570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084065 RMS 0.000011180 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05308 0.00115 0.00305 0.00593 0.00607 Eigenvalues --- 0.00802 0.01006 0.01108 0.01283 0.01446 Eigenvalues --- 0.01533 0.01814 0.02012 0.02075 0.02214 Eigenvalues --- 0.02297 0.02558 0.02605 0.02824 0.02855 Eigenvalues --- 0.03365 0.03425 0.03603 0.03742 0.04004 Eigenvalues --- 0.04139 0.04212 0.04940 0.05249 0.05402 Eigenvalues --- 0.05988 0.07832 0.08241 0.08464 0.10272 Eigenvalues --- 0.10982 0.11692 0.13371 0.13921 0.18695 Eigenvalues --- 0.26661 0.28526 0.29517 0.30586 0.31533 Eigenvalues --- 0.33032 0.34043 0.34920 0.35356 0.36132 Eigenvalues --- 0.36258 0.36747 0.36793 0.37436 0.37759 Eigenvalues --- 0.38717 0.40181 0.47209 0.47761 0.56156 Eigenvalues --- 0.65260 1.17328 1.18186 Eigenvectors required to have negative eigenvalues: R12 R9 R4 R7 D11 1 -0.49604 -0.46324 -0.17407 -0.16387 0.14752 D21 D36 D53 D3 R18 1 -0.14601 0.14595 -0.13437 -0.13050 0.12977 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028670 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63942 0.00001 0.00000 0.00007 0.00007 2.63950 R2 2.63501 0.00001 0.00000 -0.00003 -0.00003 2.63499 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.97957 -0.00001 0.00000 0.00002 0.00002 4.97959 R5 2.63507 0.00000 0.00000 -0.00008 -0.00008 2.63499 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 4.97960 0.00000 0.00000 -0.00001 -0.00001 4.97959 R8 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R9 4.10081 0.00000 0.00000 0.00065 0.00064 4.10145 R10 2.81537 -0.00003 0.00000 -0.00013 -0.00013 2.81524 R11 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R12 4.10171 -0.00003 0.00000 -0.00026 -0.00026 4.10145 R13 2.81526 -0.00002 0.00000 -0.00002 -0.00002 2.81524 R14 2.81231 -0.00002 0.00000 -0.00004 -0.00004 2.81227 R15 2.66400 -0.00008 0.00000 -0.00018 -0.00018 2.66382 R16 2.30646 0.00000 0.00000 0.00002 0.00002 2.30648 R17 4.56604 -0.00002 0.00000 -0.00001 -0.00001 4.56603 R18 2.66478 -0.00002 0.00000 -0.00005 -0.00005 2.66472 R19 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R20 2.81225 -0.00003 0.00000 0.00002 0.00002 2.81227 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.66394 -0.00007 0.00000 -0.00012 -0.00012 2.66382 R23 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R24 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R25 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R26 2.87647 -0.00007 0.00000 -0.00015 -0.00015 2.87632 R27 2.12410 -0.00001 0.00000 -0.00001 -0.00001 2.12409 R28 2.12814 -0.00001 0.00000 0.00001 0.00001 2.12815 A1 2.06153 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A2 2.10132 0.00001 0.00000 -0.00003 -0.00003 2.10129 A3 1.57311 0.00000 0.00000 0.00022 0.00022 1.57333 A4 2.10773 0.00001 0.00000 0.00006 0.00006 2.10780 A5 2.02073 0.00000 0.00000 -0.00003 -0.00003 2.02070 A6 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A7 2.10126 0.00000 0.00000 0.00002 0.00002 2.10129 A8 1.57357 -0.00001 0.00000 -0.00024 -0.00024 1.57333 A9 2.10785 0.00000 0.00000 -0.00006 -0.00006 2.10780 A10 2.02062 0.00000 0.00000 0.00008 0.00008 2.02070 A11 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A12 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A13 1.70253 0.00001 0.00000 0.00011 0.00011 1.70263 A14 2.02200 0.00000 0.00000 0.00009 0.00009 2.02209 A15 1.74196 -0.00001 0.00000 -0.00013 -0.00013 1.74184 A16 2.10286 0.00000 0.00000 -0.00005 -0.00005 2.10281 A17 2.08900 0.00000 0.00000 0.00006 0.00006 2.08907 A18 1.70253 0.00000 0.00000 0.00010 0.00010 1.70264 A19 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A20 1.74197 0.00000 0.00000 -0.00013 -0.00013 1.74184 A21 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A22 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A23 1.61154 0.00000 0.00000 0.00024 0.00024 1.61178 A24 2.02632 -0.00001 0.00000 0.00000 0.00000 2.02631 A25 1.53901 0.00000 0.00000 -0.00029 -0.00029 1.53872 A26 1.55811 0.00000 0.00000 -0.00012 -0.00012 1.55799 A27 2.28630 0.00000 0.00000 -0.00037 -0.00037 2.28593 A28 1.56802 0.00000 0.00000 0.00025 0.00025 1.56826 A29 1.37024 0.00000 0.00000 -0.00012 -0.00012 1.37012 A30 1.73856 0.00000 0.00000 -0.00040 -0.00040 1.73816 A31 1.87509 0.00000 0.00000 0.00007 0.00007 1.87516 A32 1.56416 0.00000 0.00000 0.00006 0.00006 1.56423 A33 1.86723 -0.00001 0.00000 0.00003 0.00003 1.86726 A34 2.10149 0.00000 0.00000 0.00006 0.00006 2.10155 A35 2.19875 0.00000 0.00000 0.00002 0.00002 2.19878 A36 1.56849 0.00000 0.00000 -0.00022 -0.00022 1.56826 A37 2.28588 0.00000 0.00000 0.00005 0.00005 2.28593 A38 1.36985 0.00000 0.00000 0.00027 0.00027 1.37012 A39 1.87522 0.00000 0.00000 -0.00006 -0.00006 1.87516 A40 1.73805 0.00000 0.00000 0.00011 0.00011 1.73816 A41 1.56419 0.00000 0.00000 0.00003 0.00003 1.56423 A42 1.86733 -0.00001 0.00000 -0.00007 -0.00007 1.86726 A43 2.19872 0.00001 0.00000 0.00006 0.00006 2.19878 A44 2.10159 0.00001 0.00000 -0.00003 -0.00003 2.10155 A45 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A46 2.35351 0.00002 0.00000 0.00007 0.00007 2.35357 A47 2.02639 -0.00002 0.00000 -0.00008 -0.00008 2.02631 A48 1.88347 0.00002 0.00000 0.00004 0.00004 1.88351 A49 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92416 A50 1.87293 0.00000 0.00000 0.00006 0.00006 1.87300 A51 1.98124 0.00001 0.00000 0.00001 0.00001 1.98125 A52 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A53 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A54 1.90517 -0.00001 0.00000 -0.00003 -0.00003 1.90514 A55 1.98115 0.00001 0.00000 0.00010 0.00010 1.98125 A56 1.92403 0.00001 0.00000 0.00013 0.00013 1.92416 A57 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A58 1.92037 -0.00002 0.00000 -0.00006 -0.00006 1.92031 A59 1.90528 -0.00001 0.00000 -0.00014 -0.00014 1.90514 A60 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A61 1.86457 0.00000 0.00000 -0.00020 -0.00020 1.86438 D1 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D2 2.97290 0.00000 0.00000 0.00022 0.00022 2.97312 D3 0.87190 0.00000 0.00000 0.00028 0.00028 0.87218 D4 -2.97316 0.00000 0.00000 0.00004 0.00004 -2.97312 D5 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D6 -2.10109 0.00000 0.00000 0.00015 0.00015 -2.10094 D7 -0.87232 0.00001 0.00000 0.00014 0.00014 -0.87218 D8 2.10075 0.00001 0.00000 0.00019 0.00019 2.10094 D9 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D10 -2.94862 -0.00001 0.00000 -0.00043 -0.00043 -2.94904 D11 0.60000 0.00000 0.00000 -0.00032 -0.00032 0.59968 D12 0.02373 -0.00001 0.00000 -0.00031 -0.00031 0.02342 D13 -2.71084 0.00000 0.00000 -0.00020 -0.00020 -2.71104 D14 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D15 1.96648 -0.00002 0.00000 -0.00075 -0.00075 1.96572 D16 -2.21383 -0.00001 0.00000 -0.00055 -0.00055 -2.21437 D17 2.16930 0.00001 0.00000 -0.00038 -0.00038 2.16892 D18 -2.14787 -0.00001 0.00000 -0.00067 -0.00067 -2.14854 D19 -0.04499 0.00000 0.00000 -0.00046 -0.00046 -0.04545 D20 2.94925 0.00000 0.00000 -0.00021 -0.00021 2.94904 D21 -0.59978 0.00000 0.00000 0.00010 0.00010 -0.59968 D22 -0.02315 0.00000 0.00000 -0.00027 -0.00027 -0.02342 D23 2.71101 0.00000 0.00000 0.00004 0.00004 2.71104 D24 -1.96512 0.00000 0.00000 -0.00060 -0.00060 -1.96572 D25 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D26 2.21486 0.00000 0.00000 -0.00048 -0.00048 2.21438 D27 2.14906 0.00000 0.00000 -0.00051 -0.00051 2.14854 D28 -2.16854 -0.00001 0.00000 -0.00038 -0.00038 -2.16892 D29 0.04585 0.00000 0.00000 -0.00039 -0.00039 0.04546 D30 1.18833 0.00000 0.00000 -0.00029 -0.00029 1.18804 D31 3.13139 0.00000 0.00000 -0.00040 -0.00040 3.13099 D32 -0.92024 0.00000 0.00000 -0.00033 -0.00033 -0.92058 D33 -0.87096 0.00000 0.00000 -0.00038 -0.00038 -0.87133 D34 1.07210 -0.00001 0.00000 -0.00049 -0.00049 1.07162 D35 -2.97953 0.00000 0.00000 -0.00042 -0.00042 -2.97995 D36 0.57402 0.00000 0.00000 -0.00017 -0.00017 0.57385 D37 2.73737 0.00000 0.00000 -0.00008 -0.00008 2.73730 D38 -1.53270 0.00000 0.00000 -0.00004 -0.00004 -1.53274 D39 -2.95679 0.00000 0.00000 0.00010 0.00010 -2.95669 D40 -0.79344 0.00000 0.00000 0.00020 0.00020 -0.79324 D41 1.21968 0.00000 0.00000 0.00023 0.00023 1.21991 D42 -1.15198 0.00001 0.00000 0.00018 0.00018 -1.15180 D43 1.01137 0.00000 0.00000 0.00028 0.00028 1.01165 D44 3.02448 0.00001 0.00000 0.00031 0.00031 3.02479 D45 -3.13057 0.00001 0.00000 -0.00041 -0.00041 -3.13099 D46 -1.18757 -0.00001 0.00000 -0.00046 -0.00046 -1.18803 D47 0.92106 0.00000 0.00000 -0.00048 -0.00048 0.92058 D48 -1.07114 0.00001 0.00000 -0.00047 -0.00047 -1.07162 D49 0.87186 0.00000 0.00000 -0.00052 -0.00052 0.87134 D50 2.98049 0.00000 0.00000 -0.00054 -0.00054 2.97995 D51 -2.73750 0.00000 0.00000 0.00020 0.00020 -2.73730 D52 1.53253 -0.00001 0.00000 0.00021 0.00021 1.53274 D53 -0.57405 0.00000 0.00000 0.00020 0.00020 -0.57385 D54 0.79294 0.00000 0.00000 0.00030 0.00030 0.79324 D55 -1.22022 0.00000 0.00000 0.00031 0.00031 -1.21990 D56 2.95638 0.00000 0.00000 0.00030 0.00030 2.95669 D57 -1.01192 0.00001 0.00000 0.00027 0.00027 -1.01165 D58 -3.02508 0.00000 0.00000 0.00029 0.00029 -3.02479 D59 1.15153 0.00000 0.00000 0.00028 0.00028 1.15180 D60 1.82542 -0.00001 0.00000 0.00033 0.00033 1.82575 D61 1.93917 0.00000 0.00000 0.00007 0.00007 1.93924 D62 -0.01007 0.00000 0.00000 0.00015 0.00015 -0.00992 D63 -2.68151 0.00000 0.00000 -0.00008 -0.00008 -2.68159 D64 -1.31925 0.00000 0.00000 0.00048 0.00048 -1.31877 D65 -1.20550 0.00000 0.00000 0.00023 0.00023 -1.20527 D66 3.12845 0.00000 0.00000 0.00030 0.00030 3.12875 D67 0.45701 0.00001 0.00000 0.00007 0.00007 0.45709 D68 0.27419 0.00000 0.00000 0.00055 0.00055 0.27474 D69 0.38794 0.00000 0.00000 0.00030 0.00030 0.38824 D70 -1.56130 0.00000 0.00000 0.00037 0.00037 -1.56093 D71 2.05045 0.00000 0.00000 0.00015 0.00015 2.05060 D72 0.01639 0.00000 0.00000 -0.00026 -0.00026 0.01613 D73 -3.12277 0.00000 0.00000 -0.00038 -0.00038 -3.12316 D74 1.61933 0.00000 0.00000 -0.00011 -0.00011 1.61922 D75 0.07050 0.00000 0.00000 -0.00044 -0.00044 0.07006 D76 -1.83189 0.00000 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 17:51:27 2015.