Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transi tion State Diels-Alder Endo DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6225 0.69959 -0.95603 H -0.29529 1.41419 -1.68687 C -0.62244 -0.69977 -0.95581 H -0.29499 -1.41459 -1.68632 O -1.74916 -1.16426 -0.24382 O -1.7492 1.16424 -0.2441 C -2.40382 0.00004 0.32821 H -3.44945 -0.00002 -0.00405 H -2.23723 0.00017 1.41336 C 0.6001 -0.70372 1.4526 C 0.99045 -1.35665 0.29121 C 0.99064 1.35673 0.29081 C 0.60021 0.70422 1.4524 H 0.13821 -1.24899 2.27038 H 0.83601 -2.43004 0.1893 H 0.83642 2.43013 0.18858 H 0.13836 1.24979 2.27001 C 2.08118 0.77111 -0.57416 H 3.05471 1.13657 -0.18215 H 2.01895 1.15681 -1.60852 C 2.08093 -0.77146 -0.57412 H 3.05448 -1.13725 -0.18253 H 2.01814 -1.15717 -1.60846 Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4115 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1421 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1419 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4531 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4531 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4079 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.086 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.7533 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.5712 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 87.8517 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.2173 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.8575 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 101.921 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 131.7554 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2162 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 107.8664 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.575 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 87.8376 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 101.9172 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.1301 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 107.1293 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.4967 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.0661 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.7144 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.066 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.7142 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.3558 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.0445 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.8884 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.1467 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 97.5318 calculate D2E/DX2 analytically ! ! A25 A(3,11,15) 98.1048 calculate D2E/DX2 analytically ! ! A26 A(3,11,21) 95.2386 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.1232 calculate D2E/DX2 analytically ! ! A28 A(10,11,21) 120.009 calculate D2E/DX2 analytically ! ! A29 A(15,11,21) 115.5096 calculate D2E/DX2 analytically ! ! A30 A(1,12,13) 97.5296 calculate D2E/DX2 analytically ! ! A31 A(1,12,16) 98.1094 calculate D2E/DX2 analytically ! ! A32 A(1,12,18) 95.2484 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.1233 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 120.0037 calculate D2E/DX2 analytically ! ! A35 A(16,12,18) 115.5099 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.0424 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 120.1472 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 120.8893 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 107.6412 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 111.0946 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8098 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3421 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.2082 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.4164 calculate D2E/DX2 analytically ! ! A45 A(11,21,18) 112.8087 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 107.6467 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 111.0915 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.2094 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.4159 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3405 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0154 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -146.4098 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 103.5843 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 146.4296 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0045 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -110.0015 calculate D2E/DX2 analytically ! ! D7 D(12,1,3,4) -103.564 calculate D2E/DX2 analytically ! ! D8 D(12,1,3,5) 110.0109 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,11) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 159.1898 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 5.5343 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,7) -108.3878 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 169.2618 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,16) 47.2446 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,18) -69.495 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) -57.2631 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,16) -179.2804 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,18) 63.98 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,13) 57.663 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,16) -64.3542 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 178.9062 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) -5.5414 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -159.2052 calculate D2E/DX2 analytically ! ! D24 D(11,3,5,7) 108.3886 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,10) 57.2539 calculate D2E/DX2 analytically ! ! D26 D(1,3,11,15) 179.2705 calculate D2E/DX2 analytically ! ! D27 D(1,3,11,21) -63.993 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,10) -169.2724 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,15) -47.2558 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,21) 69.4807 calculate D2E/DX2 analytically ! ! D31 D(5,3,11,10) -57.6728 calculate D2E/DX2 analytically ! ! D32 D(5,3,11,15) 64.3438 calculate D2E/DX2 analytically ! ! D33 D(5,3,11,21) -178.9197 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) 8.7613 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) 124.6612 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) -108.2152 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) -8.7586 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) -124.6585 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) 108.2181 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) -65.1048 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -169.0582 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,21) 35.4233 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) 103.9308 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) -0.0225 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,21) -155.541 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) 0.0009 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,17) 169.1172 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) -169.1191 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,17) -0.0028 calculate D2E/DX2 analytically ! ! D50 D(3,11,21,18) 68.1289 calculate D2E/DX2 analytically ! ! D51 D(3,11,21,22) -171.318 calculate D2E/DX2 analytically ! ! D52 D(3,11,21,23) -56.4677 calculate D2E/DX2 analytically ! ! D53 D(10,11,21,18) -33.6981 calculate D2E/DX2 analytically ! ! D54 D(10,11,21,22) 86.855 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,23) -158.2947 calculate D2E/DX2 analytically ! ! D56 D(15,11,21,18) 169.7021 calculate D2E/DX2 analytically ! ! D57 D(15,11,21,22) -69.7448 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,23) 45.1055 calculate D2E/DX2 analytically ! ! D59 D(1,12,13,10) 65.1035 calculate D2E/DX2 analytically ! ! D60 D(1,12,13,17) -103.9284 calculate D2E/DX2 analytically ! ! D61 D(16,12,13,10) 169.0609 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,17) 0.029 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,10) -35.4336 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,17) 155.5346 calculate D2E/DX2 analytically ! ! D65 D(1,12,18,19) 171.3495 calculate D2E/DX2 analytically ! ! D66 D(1,12,18,20) 56.4988 calculate D2E/DX2 analytically ! ! D67 D(1,12,18,21) -68.1019 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) -86.8213 calculate D2E/DX2 analytically ! ! D69 D(13,12,18,20) 158.328 calculate D2E/DX2 analytically ! ! D70 D(13,12,18,21) 33.7272 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,19) 69.7661 calculate D2E/DX2 analytically ! ! D72 D(16,12,18,20) -45.0846 calculate D2E/DX2 analytically ! ! D73 D(16,12,18,21) -169.6853 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,11) -0.0179 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -119.6728 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 124.9474 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,11) 119.6301 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) -0.0249 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.4046 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,11) -124.9886 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.3565 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -0.0233 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622495 0.699592 -0.956026 2 1 0 -0.295291 1.414190 -1.686868 3 6 0 -0.622435 -0.699766 -0.955810 4 1 0 -0.294986 -1.414585 -1.686315 5 8 0 -1.749160 -1.164261 -0.243823 6 8 0 -1.749204 1.164237 -0.244095 7 6 0 -2.403815 0.000041 0.328211 8 1 0 -3.449446 -0.000017 -0.004054 9 1 0 -2.237233 0.000173 1.413357 10 6 0 0.600103 -0.703721 1.452595 11 6 0 0.990447 -1.356651 0.291206 12 6 0 0.990641 1.356732 0.290805 13 6 0 0.600209 0.704221 1.452403 14 1 0 0.138209 -1.248989 2.270377 15 1 0 0.836012 -2.430042 0.189295 16 1 0 0.836419 2.430127 0.188583 17 1 0 0.138361 1.249788 2.270007 18 6 0 2.081184 0.771106 -0.574155 19 1 0 3.054705 1.136567 -0.182151 20 1 0 2.018950 1.156805 -1.608519 21 6 0 2.080925 -0.771455 -0.574124 22 1 0 3.054478 -1.137247 -0.182534 23 1 0 2.018140 -1.157167 -1.608459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073239 0.000000 3 C 1.399358 2.260593 0.000000 4 H 2.260604 2.828775 1.073232 0.000000 5 O 2.291409 3.293102 1.411450 2.063508 0.000000 6 O 1.411458 2.063476 2.291431 3.293186 2.328498 7 C 2.304721 3.241332 2.304724 3.241395 1.453064 8 H 3.063879 3.844547 3.063899 3.844688 2.074591 9 H 2.951363 3.921986 2.951345 3.921968 2.083355 10 C 3.043926 3.891466 2.700931 3.340549 2.934104 11 C 2.895739 3.639156 2.141947 2.359297 2.797984 12 C 2.142108 2.359685 2.895729 3.638961 3.761348 13 C 2.701029 3.340808 3.043933 3.891306 3.447890 14 H 3.845168 4.789596 3.359837 3.983779 3.144923 15 H 3.637803 4.424698 2.536176 2.414171 2.910826 16 H 2.536397 2.414583 3.637873 4.424605 4.448800 17 H 3.359897 3.983961 3.845187 4.789484 3.963548 18 C 2.731450 2.701725 3.101400 3.414722 4.304219 19 H 3.783071 3.682896 4.182347 4.471165 5.326794 20 H 2.758989 2.329828 3.293903 3.460115 4.631241 21 C 3.101340 3.414915 2.731113 2.701025 3.864317 22 H 4.182391 4.471443 3.782728 3.682008 4.804105 23 H 3.293353 3.459767 2.758225 2.328707 4.006848 6 7 8 9 10 6 O 0.000000 7 C 1.453066 0.000000 8 H 2.074592 1.097153 0.000000 9 H 2.083354 1.097858 1.865078 0.000000 10 C 3.447792 3.283755 4.360719 2.923608 0.000000 11 C 3.761265 3.655543 4.651912 3.676699 1.388348 12 C 2.798200 3.655727 4.652105 3.676894 2.397445 13 C 2.934188 3.283875 4.360840 2.923745 1.407942 14 H 3.963402 3.434235 4.427667 2.817377 1.086016 15 H 4.448596 4.052293 4.930269 4.104766 2.152153 16 H 2.911208 4.052645 4.930654 4.105129 3.387414 17 H 3.144985 3.434399 4.427835 2.817594 2.167387 18 C 3.864630 4.639399 5.613155 4.815939 2.911431 19 H 4.804388 5.598893 6.605113 5.642840 3.476223 20 H 4.007579 4.964864 5.815144 5.346459 3.852934 21 C 4.304150 4.639214 5.612940 4.815805 2.510978 22 H 5.326911 5.598861 6.605011 5.642942 2.980864 23 H 4.630690 4.964223 5.814431 5.345934 3.403894 11 12 13 14 15 11 C 0.000000 12 C 2.713383 0.000000 13 C 2.397469 1.388351 0.000000 14 H 2.157549 3.381587 2.167384 0.000000 15 H 1.089222 3.791289 3.387425 2.492532 0.000000 16 H 3.791298 1.089225 2.152159 4.284537 4.860169 17 H 3.381601 2.157559 1.086013 2.498777 4.284534 18 C 2.542815 1.510099 2.510916 3.993407 3.518616 19 H 3.271294 2.128972 2.980477 4.495745 4.216784 20 H 3.314247 2.169060 3.403954 4.936686 4.182935 21 C 1.510097 2.542833 2.911520 3.477552 2.209871 22 H 2.129035 3.271606 3.476702 3.812333 2.594449 23 H 2.169026 3.314008 3.852813 4.311373 2.499911 16 17 18 19 20 16 H 0.000000 17 H 2.492551 0.000000 18 C 2.209878 3.477493 0.000000 19 H 2.594520 3.811950 1.111293 0.000000 20 H 2.499861 4.311406 1.105688 1.762874 0.000000 21 C 3.518614 3.993502 1.542561 2.177714 2.189064 22 H 4.217069 4.496291 2.177723 2.273814 2.892823 23 H 4.182643 4.936547 2.189063 2.893102 2.313972 21 22 23 21 C 0.000000 22 H 1.111284 0.000000 23 H 1.105696 1.762854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622495 -0.699592 -0.956026 2 1 0 0.295291 -1.414190 -1.686868 3 6 0 0.622435 0.699766 -0.955810 4 1 0 0.294986 1.414585 -1.686315 5 8 0 1.749160 1.164261 -0.243823 6 8 0 1.749204 -1.164237 -0.244095 7 6 0 2.403815 -0.000041 0.328211 8 1 0 3.449446 0.000017 -0.004054 9 1 0 2.237233 -0.000173 1.413357 10 6 0 -0.600103 0.703721 1.452595 11 6 0 -0.990447 1.356651 0.291206 12 6 0 -0.990641 -1.356732 0.290805 13 6 0 -0.600209 -0.704221 1.452403 14 1 0 -0.138209 1.248989 2.270377 15 1 0 -0.836012 2.430042 0.189295 16 1 0 -0.836419 -2.430127 0.188583 17 1 0 -0.138361 -1.249788 2.270007 18 6 0 -2.081184 -0.771106 -0.574155 19 1 0 -3.054705 -1.136567 -0.182151 20 1 0 -2.018950 -1.156805 -1.608519 21 6 0 -2.080925 0.771455 -0.574124 22 1 0 -3.054478 1.137247 -0.182534 23 1 0 -2.018140 1.157167 -1.608459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533479 1.0814841 0.9943326 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6097283644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485110952 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-01 2.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-09 5.61D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 383 with 72 vectors. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50100 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18606 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49766 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72661 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81624 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86488 0.88054 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90782 0.93825 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98250 1.02986 Alpha virt. eigenvalues -- 1.06452 1.08628 1.12202 1.14492 1.14721 Alpha virt. eigenvalues -- 1.19664 1.22465 1.23179 1.24549 1.29746 Alpha virt. eigenvalues -- 1.34490 1.37466 1.43125 1.44009 1.46360 Alpha virt. eigenvalues -- 1.47630 1.48045 1.54390 1.58078 1.63309 Alpha virt. eigenvalues -- 1.65284 1.65742 1.71051 1.72674 1.75628 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85416 1.86720 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93704 1.97111 1.98520 1.99429 Alpha virt. eigenvalues -- 2.01704 2.02782 2.02906 2.07054 2.09494 Alpha virt. eigenvalues -- 2.12026 2.15207 2.17238 2.19874 2.24164 Alpha virt. eigenvalues -- 2.24891 2.28817 2.29748 2.31932 2.32812 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45851 Alpha virt. eigenvalues -- 2.46221 2.51502 2.54840 2.59472 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68553 2.69545 2.70088 2.73516 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85340 2.86960 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01599 4.11850 4.15138 Alpha virt. eigenvalues -- 4.24723 4.28717 4.39003 4.42131 4.46475 Alpha virt. eigenvalues -- 4.52190 4.64572 4.89265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931995 0.367993 0.471488 -0.040671 -0.036311 0.226608 2 H 0.367993 0.562656 -0.040674 -0.001619 0.002058 -0.034813 3 C 0.471488 -0.040674 4.932058 0.367978 0.226585 -0.036304 4 H -0.040671 -0.001619 0.367978 0.562663 -0.034804 0.002058 5 O -0.036311 0.002058 0.226585 -0.034804 8.234626 -0.040875 6 O 0.226608 -0.034813 -0.036304 0.002058 -0.040875 8.234590 7 C -0.053341 0.005552 -0.053334 0.005552 0.250643 0.250634 8 H 0.004159 0.000066 0.004158 0.000066 -0.037539 -0.037539 9 H 0.003749 -0.000345 0.003749 -0.000345 -0.044665 -0.044665 10 C -0.036077 0.001386 -0.021705 0.000169 0.003094 0.002954 11 C -0.012658 0.002269 0.159105 -0.034848 -0.032989 -0.000166 12 C 0.159093 -0.034822 -0.012639 0.002269 -0.000166 -0.032970 13 C -0.021703 0.000169 -0.036088 0.001387 0.002956 0.003098 14 H 0.000524 0.000013 0.000658 -0.000176 0.000094 -0.000046 15 H 0.001638 -0.000062 -0.014495 -0.000546 0.001671 -0.000020 16 H -0.014486 -0.000545 0.001637 -0.000062 -0.000020 0.001668 17 H 0.000657 -0.000176 0.000524 0.000013 -0.000045 0.000094 18 C -0.025140 -0.002545 -0.012986 0.000142 0.000257 0.000866 19 H 0.002909 -0.000343 0.000493 0.000025 -0.000001 -0.000042 20 H -0.006421 0.008619 0.000641 -0.000586 -0.000005 0.000186 21 C -0.012979 0.000142 -0.025151 -0.002554 0.000866 0.000257 22 H 0.000493 0.000025 0.002911 -0.000344 -0.000042 -0.000001 23 H 0.000641 -0.000586 -0.006437 0.008639 0.000187 -0.000005 7 8 9 10 11 12 1 C -0.053341 0.004159 0.003749 -0.036077 -0.012658 0.159093 2 H 0.005552 0.000066 -0.000345 0.001386 0.002269 -0.034822 3 C -0.053334 0.004158 0.003749 -0.021705 0.159105 -0.012639 4 H 0.005552 0.000066 -0.000345 0.000169 -0.034848 0.002269 5 O 0.250643 -0.037539 -0.044665 0.003094 -0.032989 -0.000166 6 O 0.250634 -0.037539 -0.044665 0.002954 -0.000166 -0.032970 7 C 4.669266 0.355666 0.361527 -0.000113 0.000363 0.000364 8 H 0.355666 0.620069 -0.059680 0.000462 -0.000134 -0.000134 9 H 0.361527 -0.059680 0.626109 -0.000764 0.001404 0.001404 10 C -0.000113 0.000462 -0.000764 4.882603 0.528014 -0.040481 11 C 0.000363 -0.000134 0.001404 0.528014 5.034189 -0.023547 12 C 0.000364 -0.000134 0.001404 -0.040481 -0.023547 5.034176 13 C -0.000112 0.000462 -0.000766 0.551365 -0.040474 0.527989 14 H -0.000236 -0.000005 0.001129 0.368953 -0.050518 0.005937 15 H -0.000118 0.000001 -0.000006 -0.036891 0.361981 0.000278 16 H -0.000118 0.000001 -0.000006 0.006847 0.000279 0.361981 17 H -0.000235 -0.000005 0.001128 -0.050671 0.005937 -0.050517 18 C -0.000034 0.000005 -0.000039 -0.029302 -0.038508 0.365894 19 H 0.000001 0.000000 0.000002 0.002368 0.002070 -0.033031 20 H -0.000011 0.000000 -0.000003 0.000771 0.002021 -0.039151 21 C -0.000034 0.000005 -0.000039 -0.024936 0.365912 -0.038504 22 H 0.000001 0.000000 0.000002 -0.006285 -0.033021 0.002075 23 H -0.000011 0.000000 -0.000003 0.004049 -0.039173 0.002018 13 14 15 16 17 18 1 C -0.021703 0.000524 0.001638 -0.014486 0.000657 -0.025140 2 H 0.000169 0.000013 -0.000062 -0.000545 -0.000176 -0.002545 3 C -0.036088 0.000658 -0.014495 0.001637 0.000524 -0.012986 4 H 0.001387 -0.000176 -0.000546 -0.000062 0.000013 0.000142 5 O 0.002956 0.000094 0.001671 -0.000020 -0.000045 0.000257 6 O 0.003098 -0.000046 -0.000020 0.001668 0.000094 0.000866 7 C -0.000112 -0.000236 -0.000118 -0.000118 -0.000235 -0.000034 8 H 0.000462 -0.000005 0.000001 0.000001 -0.000005 0.000005 9 H -0.000766 0.001129 -0.000006 -0.000006 0.001128 -0.000039 10 C 0.551365 0.368953 -0.036891 0.006847 -0.050671 -0.029302 11 C -0.040474 -0.050518 0.361981 0.000279 0.005937 -0.038508 12 C 0.527989 0.005937 0.000278 0.361981 -0.050517 0.365894 13 C 4.882651 -0.050676 0.006847 -0.036895 0.368952 -0.024935 14 H -0.050676 0.612713 -0.007365 -0.000140 -0.007235 -0.000132 15 H 0.006847 -0.007365 0.607342 -0.000004 -0.000140 0.005494 16 H -0.036895 -0.000140 -0.000004 0.607346 -0.007364 -0.051167 17 H 0.368952 -0.007235 -0.000140 -0.007364 0.612709 0.005176 18 C -0.024935 -0.000132 0.005494 -0.051167 0.005176 5.086058 19 H -0.006294 0.000005 -0.000119 -0.000896 -0.000024 0.363286 20 H 0.004050 0.000015 -0.000179 -0.001367 -0.000175 0.359019 21 C -0.029304 0.005176 -0.051169 0.005493 -0.000131 0.334346 22 H 0.002364 -0.000024 -0.000899 -0.000119 0.000005 -0.035437 23 H 0.000771 -0.000175 -0.001363 -0.000179 0.000015 -0.030678 19 20 21 22 23 1 C 0.002909 -0.006421 -0.012979 0.000493 0.000641 2 H -0.000343 0.008619 0.000142 0.000025 -0.000586 3 C 0.000493 0.000641 -0.025151 0.002911 -0.006437 4 H 0.000025 -0.000586 -0.002554 -0.000344 0.008639 5 O -0.000001 -0.000005 0.000866 -0.000042 0.000187 6 O -0.000042 0.000186 0.000257 -0.000001 -0.000005 7 C 0.000001 -0.000011 -0.000034 0.000001 -0.000011 8 H 0.000000 0.000000 0.000005 0.000000 0.000000 9 H 0.000002 -0.000003 -0.000039 0.000002 -0.000003 10 C 0.002368 0.000771 -0.024936 -0.006285 0.004049 11 C 0.002070 0.002021 0.365912 -0.033021 -0.039173 12 C -0.033031 -0.039151 -0.038504 0.002075 0.002018 13 C -0.006294 0.004050 -0.029304 0.002364 0.000771 14 H 0.000005 0.000015 0.005176 -0.000024 -0.000175 15 H -0.000119 -0.000179 -0.051169 -0.000899 -0.001363 16 H -0.000896 -0.001367 0.005493 -0.000119 -0.000179 17 H -0.000024 -0.000175 -0.000131 0.000005 0.000015 18 C 0.363286 0.359019 0.334346 -0.035437 -0.030678 19 H 0.608937 -0.042679 -0.035439 -0.011027 0.004906 20 H -0.042679 0.627253 -0.030678 0.004904 -0.012257 21 C -0.035439 -0.030678 5.086074 0.363282 0.359014 22 H -0.011027 0.004904 0.363282 0.608940 -0.042686 23 H 0.004906 -0.012257 0.359014 -0.042686 0.627295 Mulliken charges: 1 1 C 0.087837 2 H 0.165583 3 C 0.087826 4 H 0.165593 5 O -0.495574 6 O -0.495569 7 C 0.208126 8 H 0.149915 9 H 0.151121 10 C -0.105808 11 C -0.157508 12 C -0.157518 13 C -0.105815 14 H 0.121508 15 H 0.128122 16 H 0.128114 17 H 0.121508 18 C -0.269641 19 H 0.144892 20 H 0.126032 21 C -0.269647 22 H 0.144883 23 H 0.126019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253420 3 C 0.253419 5 O -0.495574 6 O -0.495569 7 C 0.509162 10 C 0.015700 11 C -0.029385 12 C -0.029404 13 C 0.015694 18 C 0.001284 21 C 0.001255 APT charges: 1 1 C -0.353825 2 H 0.483283 3 C -0.353680 4 H 0.483182 5 O -0.333027 6 O -0.332989 7 C -0.524139 8 H 0.634397 9 H 0.304392 10 C -0.497453 11 C -0.482093 12 C -0.482202 13 C -0.497361 14 H 0.489208 15 H 0.466506 16 H 0.466545 17 H 0.489220 18 C -0.945929 19 H 0.558122 20 H 0.407828 21 C -0.945850 22 H 0.558181 23 H 0.407683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129458 3 C 0.129502 5 O -0.333027 6 O -0.332989 7 C 0.414650 10 C -0.008245 11 C -0.015587 12 C -0.015656 13 C -0.008140 18 C 0.020021 21 C 0.020014 Electronic spatial extent (au): = 1410.8551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4382 Y= 0.0002 Z= -0.6644 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6258 YY= -66.2819 ZZ= -62.7805 XY= -0.0004 XZ= 3.8742 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7192 ZZ= 1.7822 XY= -0.0004 XZ= 3.8742 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3685 YYY= 0.0009 ZZZ= -3.1520 XYY= -4.3875 XXY= -0.0002 XXZ= 2.3035 XZZ= 9.7998 YZZ= -0.0020 YYZ= -2.9596 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6529 YYYY= -455.1763 ZZZZ= -374.2090 XXXY= -0.0029 XXXZ= 9.5869 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= 10.5895 ZZZY= 0.0066 XXYY= -266.3687 XXZZ= -239.5798 YYZZ= -133.3001 XXYZ= -0.0003 YYXZ= 2.6233 ZZXY= -0.0002 N-N= 6.586097283644D+02 E-N=-2.482288547616D+03 KE= 4.957891966465D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.799 0.004 173.593 -16.423 0.000 165.688 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004286013 0.014632669 0.020475647 2 1 -0.000355967 -0.003917530 -0.011764560 3 6 -0.004301882 -0.014622819 0.020490096 4 1 -0.000371226 0.003913823 -0.011777766 5 8 -0.004000474 0.018071142 -0.000471817 6 8 -0.003987628 -0.018079499 -0.000469238 7 6 0.022870179 -0.000002732 -0.021300715 8 1 -0.000562282 0.000000271 0.007631238 9 1 -0.008499668 -0.000000343 -0.002826152 10 6 0.004983874 0.015247722 0.013702189 11 6 -0.011011298 0.001656652 -0.018262277 12 6 -0.011012314 -0.001652903 -0.018255557 13 6 0.004969981 -0.015244057 0.013692953 14 1 -0.001478025 -0.000388390 -0.000142187 15 1 0.001648450 -0.000155255 0.003611250 16 1 0.001646109 0.000153361 0.003608943 17 1 -0.001478934 0.000388685 -0.000140577 18 6 0.014048470 0.008919427 -0.000099755 19 1 -0.005671899 -0.002516416 -0.003755604 20 1 -0.000766711 0.000225029 0.004953172 21 6 0.014048533 -0.008922713 -0.000105751 22 1 -0.005669447 0.002518299 -0.003748681 23 1 -0.000761830 -0.000224422 0.004955150 ------------------------------------------------------------------- Cartesian Forces: Max 0.022870179 RMS 0.009296561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480962 RMS 0.003591444 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19124 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37419 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.55190 0.55182 -0.18634 0.18634 0.14234 D23 R2 D42 D63 D45 1 -0.14234 -0.13195 -0.12185 0.12184 -0.12041 RFO step: Lambda0=4.216708089D-03 Lambda=-1.19749830D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03932083 RMS(Int)= 0.00049674 Iteration 2 RMS(Cart)= 0.00048878 RMS(Int)= 0.00016083 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R2 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R3 2.66727 -0.00893 0.00000 -0.03076 -0.03085 2.63642 R4 4.04800 0.00084 0.00000 0.18354 0.18366 4.23166 R5 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R6 2.66725 -0.00892 0.00000 -0.03076 -0.03084 2.63641 R7 4.04769 0.00085 0.00000 0.18367 0.18380 4.23149 R8 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R9 2.74590 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R10 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R11 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R12 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R13 2.66062 -0.01156 0.00000 0.00281 0.00252 2.66314 R14 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R16 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R17 2.62360 0.01190 0.00000 -0.00452 -0.00466 2.61894 R18 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R19 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R20 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R21 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R22 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R23 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R24 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R25 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07930 A1 2.29953 -0.00319 0.00000 -0.03811 -0.03820 2.26133 A2 1.94728 0.00302 0.00000 0.03836 0.03849 1.98577 A3 1.53330 0.00225 0.00000 0.00126 0.00043 1.53373 A4 1.90620 -0.00307 0.00000 -0.00137 -0.00145 1.90475 A5 1.88247 -0.00060 0.00000 -0.00880 -0.00859 1.87388 A6 1.77886 0.00558 0.00000 0.01673 0.01664 1.79550 A7 2.29956 -0.00319 0.00000 -0.03813 -0.03822 2.26135 A8 1.90618 -0.00306 0.00000 -0.00134 -0.00142 1.90476 A9 1.88262 -0.00062 0.00000 -0.00889 -0.00868 1.87395 A10 1.94735 0.00302 0.00000 0.03833 0.03846 1.98581 A11 1.53306 0.00226 0.00000 0.00136 0.00052 1.53358 A12 1.77879 0.00559 0.00000 0.01676 0.01668 1.79547 A13 1.86977 0.00119 0.00000 -0.00282 -0.00282 1.86695 A14 1.86976 0.00120 0.00000 -0.00280 -0.00281 1.86695 A15 1.85872 0.00363 0.00000 0.01216 0.01207 1.87078 A16 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A17 1.89742 0.00171 0.00000 0.01534 0.01503 1.91246 A18 1.88611 0.00076 0.00000 0.01880 0.01840 1.90451 A19 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A20 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A21 2.06027 -0.00030 0.00000 0.00496 0.00480 2.06506 A22 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A23 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09468 A24 1.70225 0.00253 0.00000 0.00322 0.00323 1.70548 A25 1.71225 0.00001 0.00000 0.00309 0.00328 1.71553 A26 1.66223 0.00102 0.00000 -0.01264 -0.01281 1.64942 A27 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A28 2.09455 0.00006 0.00000 0.00584 0.00599 2.10054 A29 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02030 A30 1.70221 0.00253 0.00000 0.00323 0.00324 1.70545 A31 1.71233 0.00001 0.00000 0.00306 0.00325 1.71558 A32 1.66240 0.00102 0.00000 -0.01267 -0.01284 1.64956 A33 2.09655 -0.00076 0.00000 -0.00752 -0.00767 2.08888 A34 2.09446 0.00006 0.00000 0.00585 0.00600 2.10046 A35 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A36 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A37 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A38 2.10992 -0.00011 0.00000 -0.00750 -0.00759 2.10233 A39 1.87869 0.00169 0.00000 0.00320 0.00326 1.88195 A40 1.93897 -0.00149 0.00000 -0.00835 -0.00827 1.93069 A41 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A42 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A43 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90288 A44 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A45 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A46 1.87879 0.00169 0.00000 0.00318 0.00324 1.88203 A47 1.93891 -0.00149 0.00000 -0.00833 -0.00826 1.93065 A48 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A49 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A50 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 D1 0.00027 0.00000 0.00000 -0.00008 -0.00008 0.00019 D2 -2.55533 0.00564 0.00000 -0.01339 -0.01311 -2.56844 D3 1.80789 0.00091 0.00000 -0.02784 -0.02750 1.78038 D4 2.55568 -0.00564 0.00000 0.01328 0.01300 2.56868 D5 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D6 -1.91989 -0.00474 0.00000 -0.01448 -0.01443 -1.93431 D7 -1.80753 -0.00091 0.00000 0.02771 0.02738 -1.78015 D8 1.92005 0.00473 0.00000 0.01440 0.01435 1.93440 D9 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00004 D10 2.77839 -0.00602 0.00000 -0.02785 -0.02794 2.75045 D11 0.09659 0.00019 0.00000 -0.01345 -0.01336 0.08323 D12 -1.89172 -0.00060 0.00000 -0.01095 -0.01103 -1.90275 D13 2.95418 0.00331 0.00000 0.04674 0.04669 3.00087 D14 0.82457 0.00347 0.00000 0.05300 0.05305 0.87762 D15 -1.21292 0.00406 0.00000 0.05069 0.05075 -1.16216 D16 -0.99943 0.00063 0.00000 0.00383 0.00372 -0.99571 D17 -3.12903 0.00079 0.00000 0.01009 0.01008 -3.11896 D18 1.11666 0.00138 0.00000 0.00778 0.00778 1.12444 D19 1.00641 -0.00050 0.00000 0.00651 0.00627 1.01268 D20 -1.12319 -0.00034 0.00000 0.01277 0.01263 -1.11057 D21 3.12250 0.00025 0.00000 0.01046 0.01034 3.13284 D22 -0.09671 -0.00019 0.00000 0.01350 0.01341 -0.08331 D23 -2.77865 0.00603 0.00000 0.02793 0.02802 -2.75063 D24 1.89174 0.00059 0.00000 0.01092 0.01100 1.90274 D25 0.99927 -0.00063 0.00000 -0.00377 -0.00366 0.99561 D26 3.12886 -0.00079 0.00000 -0.01003 -0.01002 3.11884 D27 -1.11689 -0.00138 0.00000 -0.00770 -0.00771 -1.12460 D28 -2.95436 -0.00331 0.00000 -0.04668 -0.04663 -3.00099 D29 -0.82477 -0.00347 0.00000 -0.05295 -0.05299 -0.87776 D30 1.21267 -0.00406 0.00000 -0.05062 -0.05068 1.16199 D31 -1.00658 0.00050 0.00000 -0.00646 -0.00623 -1.01281 D32 1.12301 0.00034 0.00000 -0.01273 -0.01259 1.11042 D33 -3.12274 -0.00025 0.00000 -0.01040 -0.01028 -3.13301 D34 0.15291 0.00084 0.00000 -0.02010 -0.02011 0.13280 D35 2.17575 0.00393 0.00000 0.01701 0.01728 2.19303 D36 -1.88871 -0.00396 0.00000 -0.05225 -0.05247 -1.94118 D37 -0.15287 -0.00084 0.00000 0.02008 0.02009 -0.13278 D38 -2.17570 -0.00393 0.00000 -0.01702 -0.01730 -2.19300 D39 1.88876 0.00396 0.00000 0.05223 0.05245 1.94121 D40 -1.13629 0.00079 0.00000 -0.00656 -0.00635 -1.14265 D41 -2.95062 -0.00061 0.00000 -0.01015 -0.01010 -2.96073 D42 0.61825 0.00355 0.00000 -0.01809 -0.01806 0.60020 D43 1.81394 -0.00074 0.00000 -0.03449 -0.03433 1.77961 D44 -0.00039 -0.00214 0.00000 -0.03808 -0.03808 -0.03847 D45 -2.71470 0.00202 0.00000 -0.04602 -0.04604 -2.76074 D46 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D47 2.95165 -0.00155 0.00000 -0.02833 -0.02845 2.92320 D48 -2.95169 0.00154 0.00000 0.02830 0.02843 -2.92326 D49 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D50 1.18907 0.00059 0.00000 0.01615 0.01595 1.20503 D51 -2.99006 0.00109 0.00000 0.01398 0.01387 -2.97620 D52 -0.98555 0.00062 0.00000 0.01071 0.01062 -0.97492 D53 -0.58814 -0.00301 0.00000 0.01882 0.01874 -0.56940 D54 1.51591 -0.00251 0.00000 0.01665 0.01666 1.53256 D55 -2.76276 -0.00298 0.00000 0.01338 0.01341 -2.74935 D56 2.96186 0.00097 0.00000 0.01405 0.01393 2.97579 D57 -1.21728 0.00147 0.00000 0.01188 0.01185 -1.20543 D58 0.78724 0.00100 0.00000 0.00861 0.00861 0.79584 D59 1.13627 -0.00079 0.00000 0.00659 0.00639 1.14266 D60 -1.81389 0.00074 0.00000 0.03448 0.03432 -1.77957 D61 2.95067 0.00061 0.00000 0.01015 0.01011 2.96078 D62 0.00051 0.00214 0.00000 0.03805 0.03804 0.03855 D63 -0.61843 -0.00355 0.00000 0.01815 0.01811 -0.60032 D64 2.71459 -0.00202 0.00000 0.04604 0.04605 2.76064 D65 2.99061 -0.00109 0.00000 -0.01404 -0.01392 2.97669 D66 0.98609 -0.00062 0.00000 -0.01076 -0.01068 0.97541 D67 -1.18860 -0.00059 0.00000 -0.01619 -0.01599 -1.20459 D68 -1.51532 0.00251 0.00000 -0.01671 -0.01672 -1.53204 D69 2.76334 0.00298 0.00000 -0.01343 -0.01347 2.74987 D70 0.58865 0.00301 0.00000 -0.01887 -0.01879 0.56986 D71 1.21765 -0.00147 0.00000 -0.01189 -0.01186 1.20579 D72 -0.78687 -0.00100 0.00000 -0.00861 -0.00861 -0.79548 D73 -2.96157 -0.00097 0.00000 -0.01404 -0.01392 -2.97549 D74 -0.00031 0.00000 0.00000 0.00002 0.00002 -0.00029 D75 -2.08869 -0.00132 0.00000 -0.00153 -0.00157 -2.09025 D76 2.18074 -0.00176 0.00000 -0.00409 -0.00416 2.17658 D77 2.08794 0.00132 0.00000 0.00160 0.00164 2.08957 D78 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00039 D79 -2.01419 -0.00044 0.00000 -0.00251 -0.00255 -2.01674 D80 -2.18146 0.00176 0.00000 0.00415 0.00422 -2.17724 D81 2.01335 0.00044 0.00000 0.00260 0.00263 2.01598 D82 -0.00041 0.00000 0.00000 0.00004 0.00004 -0.00037 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.191038 0.001800 NO RMS Displacement 0.039276 0.001200 NO Predicted change in Energy=-4.007595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672388 0.693552 -0.964344 2 1 0 -0.319996 1.380028 -1.717005 3 6 0 -0.672387 -0.693755 -0.964140 4 1 0 -0.319857 -1.380462 -1.716521 5 8 0 -1.789311 -1.150961 -0.264266 6 8 0 -1.789291 1.150947 -0.264545 7 6 0 -2.441626 0.000064 0.278584 8 1 0 -3.493514 0.000032 -0.037578 9 1 0 -2.338326 0.000197 1.370537 10 6 0 0.656554 -0.704400 1.485747 11 6 0 1.032127 -1.362028 0.325081 12 6 0 1.032283 1.362097 0.324683 13 6 0 0.656622 0.704874 1.485548 14 1 0 0.179642 -1.248051 2.297311 15 1 0 0.880413 -2.436970 0.241227 16 1 0 0.880732 2.437036 0.240493 17 1 0 0.179730 1.248803 2.296936 18 6 0 2.098597 0.776049 -0.574691 19 1 0 3.076945 1.135194 -0.216394 20 1 0 2.001698 1.169307 -1.597747 21 6 0 2.098364 -0.776386 -0.574646 22 1 0 3.076735 -1.135822 -0.216711 23 1 0 2.000971 -1.169668 -1.597651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077928 0.000000 3 C 1.387306 2.234180 0.000000 4 H 2.234185 2.760490 1.077924 0.000000 5 O 2.267124 3.267299 1.395127 2.078703 0.000000 6 O 1.395135 2.078689 2.267120 3.267339 2.301908 7 C 2.270682 3.223040 2.270672 3.223072 1.430056 8 H 3.049363 3.846567 3.049363 3.846649 2.068932 9 H 2.950891 3.938338 2.950871 3.938319 2.073442 10 C 3.118221 3.944124 2.787139 3.415400 3.040431 11 C 2.965366 3.676578 2.239207 2.448742 2.890051 12 C 2.239296 2.448973 2.965382 3.676469 3.824096 13 C 2.787179 3.415547 3.118236 3.944031 3.533915 14 H 3.890266 4.824020 3.416176 4.046959 3.232318 15 H 3.696588 4.454787 2.627337 2.527772 3.006122 16 H 2.627461 2.528005 3.696643 4.454729 4.500848 17 H 3.416190 4.047056 3.890277 4.823946 4.024394 18 C 2.799463 2.742127 3.160751 3.435584 4.350351 19 H 3.848633 3.721691 4.238121 4.485217 5.376732 20 H 2.788956 2.334285 3.320118 3.450369 4.640426 21 C 3.160641 3.435633 2.799213 2.741638 3.917992 22 H 4.238100 4.485328 3.848375 3.721037 4.866302 23 H 3.319566 3.449940 2.788310 2.333412 4.018023 6 7 8 9 10 6 O 0.000000 7 C 1.430056 0.000000 8 H 2.068935 1.098374 0.000000 9 H 2.073441 1.096828 1.821330 0.000000 10 C 3.533836 3.398858 4.476584 3.078805 0.000000 11 C 3.824017 3.731544 4.740059 3.782670 1.385884 12 C 2.890165 3.731662 4.740178 3.782801 2.399928 13 C 3.040444 3.398920 4.476643 3.078881 1.409274 14 H 4.024301 3.536113 4.527857 2.959256 1.087032 15 H 4.500697 4.120252 5.014773 4.192303 2.144934 16 H 3.006346 4.120479 5.015011 4.192555 3.386671 17 H 3.232306 3.536184 4.527925 2.959365 2.168039 18 C 3.918216 4.684426 5.671190 4.906337 2.918325 19 H 4.866500 5.655807 6.670195 5.756017 3.484205 20 H 4.018627 4.962949 5.830838 5.386402 3.850730 21 C 4.350246 4.684270 5.671011 4.906225 2.515794 22 H 5.376785 5.655781 6.670114 5.756108 2.990278 23 H 4.639883 4.962378 5.830214 5.385928 3.395773 11 12 13 14 15 11 C 0.000000 12 C 2.724125 0.000000 13 C 2.399952 1.385883 0.000000 14 H 2.151607 3.380996 2.168037 0.000000 15 H 1.088829 3.803017 3.386680 2.476306 0.000000 16 H 3.803020 1.088830 2.144942 4.278072 4.874006 17 H 3.381011 2.151619 1.087030 2.496855 4.278063 18 C 2.553100 1.513060 2.515739 4.003469 3.531740 19 H 3.272704 2.127180 2.989941 4.515854 4.218356 20 H 3.323400 2.161636 3.395826 4.933050 4.200516 21 C 1.513059 2.553122 2.918416 3.485987 2.215083 22 H 2.127235 3.272994 3.484651 3.837454 2.593554 23 H 2.161610 3.323185 3.850623 4.300479 2.498635 16 17 18 19 20 16 H 0.000000 17 H 2.476340 0.000000 18 C 2.215084 3.485941 0.000000 19 H 2.593625 3.837133 1.102056 0.000000 20 H 2.498565 4.300516 1.100311 1.750845 0.000000 21 C 3.531736 4.003565 1.552436 2.177178 2.200409 22 H 4.218623 4.516359 2.177190 2.271016 2.894233 23 H 4.200241 4.932923 2.200408 2.894474 2.338975 21 22 23 21 C 0.000000 22 H 1.102053 0.000000 23 H 1.100316 1.750831 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698693 -0.693556 -0.945225 2 1 0 0.368082 -1.380037 -1.707701 3 6 0 0.698684 0.693750 -0.945028 4 1 0 0.367926 1.380453 -1.707234 5 8 0 1.795028 1.150961 -0.213340 6 8 0 1.795019 -1.150947 -0.213608 7 6 0 2.431470 -0.000060 0.348042 8 1 0 3.492011 -0.000028 0.062248 9 1 0 2.296826 -0.000188 1.436575 10 6 0 -0.700130 0.704405 1.465647 11 6 0 -1.042186 1.362027 0.294661 12 6 0 -1.042326 -1.362098 0.294272 13 6 0 -0.700190 -0.704868 1.465453 14 1 0 -0.246743 1.248061 2.290582 15 1 0 -0.888126 2.436969 0.215198 16 1 0 -0.888417 -2.437037 0.214479 17 1 0 -0.246818 -1.248794 2.290216 18 6 0 -2.082348 -0.776056 -0.635383 19 1 0 -3.070591 -1.135201 -0.305355 20 1 0 -1.956081 -1.169319 -1.655230 21 6 0 -2.082119 0.776379 -0.635340 22 1 0 -3.070375 1.135815 -0.305677 23 1 0 -1.955361 1.169656 -1.655124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376398 1.0404785 0.9660035 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9202310509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000003 0.013861 0.000001 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489119906 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0093 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 -0.000435777 0.006639534 0.006955170 2 1 -0.000155693 -0.002437711 -0.004635218 3 6 -0.000439470 -0.006637469 0.006961081 4 1 -0.000164523 0.002436095 -0.004641631 5 8 -0.001792846 0.004431692 -0.000188943 6 8 -0.001788952 -0.004432842 -0.000189072 7 6 0.005963119 -0.000000886 -0.006590625 8 1 -0.000465959 0.000000205 0.002491706 9 1 -0.002966445 -0.000000054 -0.000671222 10 6 0.002935293 0.004706465 0.004937599 11 6 -0.004616968 0.000730598 -0.006807590 12 6 -0.004616292 -0.000729031 -0.006804770 13 6 0.002928567 -0.004706556 0.004933504 14 1 -0.000908061 -0.000057047 -0.000293148 15 1 0.000905531 -0.000172032 0.001927571 16 1 0.000903628 0.000171694 0.001927131 17 1 -0.000908323 0.000057068 -0.000292691 18 6 0.004723690 0.002881031 0.000219678 19 1 -0.001480131 -0.000606958 -0.001114176 20 1 -0.000433935 0.000035881 0.001383735 21 6 0.004724429 -0.002881598 0.000218175 22 1 -0.001480007 0.000608056 -0.001110651 23 1 -0.000430875 -0.000036135 0.001384386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961081 RMS 0.003210944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890530 RMS 0.001175524 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37514 0.38794 0.39130 Eigenvalues --- 0.41542 0.41744 0.43865 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.55904 0.55900 0.17959 -0.17959 -0.14574 D10 R2 D42 D63 D45 1 0.14573 -0.12719 -0.11963 0.11962 -0.11606 RFO step: Lambda0=5.912266773D-04 Lambda=-2.37205153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506881 RMS(Int)= 0.00048823 Iteration 2 RMS(Cart)= 0.00053752 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R2 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R3 2.63642 -0.00146 0.00000 -0.01140 -0.01141 2.62501 R4 4.23166 0.00085 0.00000 0.11065 0.11069 4.34234 R5 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R6 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R7 4.23149 0.00086 0.00000 0.11069 0.11073 4.34221 R8 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 R9 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R10 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R11 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07343 R12 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61440 R13 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R14 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R15 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 2.85927 0.00122 0.00000 0.00298 0.00297 2.86224 R17 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R18 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R19 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R20 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07630 R22 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R24 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R25 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07546 A1 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A2 1.98577 0.00117 0.00000 0.02804 0.02798 2.01375 A3 1.53373 0.00094 0.00000 0.01020 0.00984 1.54357 A4 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90690 A5 1.87388 -0.00033 0.00000 -0.00520 -0.00513 1.86875 A6 1.79550 0.00236 0.00000 0.01205 0.01205 1.80755 A7 2.26135 -0.00151 0.00000 -0.03793 -0.03790 2.22345 A8 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A9 1.87395 -0.00034 0.00000 -0.00523 -0.00516 1.86878 A10 1.98581 0.00117 0.00000 0.02801 0.02794 2.01376 A11 1.53358 0.00095 0.00000 0.01032 0.00996 1.54353 A12 1.79547 0.00236 0.00000 0.01209 0.01209 1.80755 A13 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86418 A14 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A15 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A16 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A17 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A18 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A19 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A20 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A21 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06817 A22 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A23 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A24 1.70548 0.00113 0.00000 0.00243 0.00246 1.70795 A25 1.71553 0.00007 0.00000 0.01324 0.01333 1.72886 A26 1.64942 0.00032 0.00000 -0.00908 -0.00916 1.64026 A27 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07907 A28 2.10054 -0.00011 0.00000 0.00308 0.00314 2.10368 A29 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A30 1.70545 0.00113 0.00000 0.00245 0.00248 1.70793 A31 1.71558 0.00006 0.00000 0.01320 0.01329 1.72886 A32 1.64956 0.00032 0.00000 -0.00916 -0.00924 1.64032 A33 2.08888 -0.00032 0.00000 -0.00969 -0.00979 2.07909 A34 2.10046 -0.00011 0.00000 0.00312 0.00318 2.10364 A35 2.02030 -0.00020 0.00000 0.00408 0.00411 2.02441 A36 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06816 A37 2.09469 0.00005 0.00000 -0.00333 -0.00351 2.09118 A38 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A39 1.88195 0.00060 0.00000 0.00303 0.00305 1.88500 A40 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A41 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A42 1.83796 -0.00014 0.00000 0.00028 0.00028 1.83823 A43 1.90288 0.00005 0.00000 0.00062 0.00066 1.90353 A44 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A45 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A46 1.88203 0.00060 0.00000 0.00299 0.00301 1.88504 A47 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A48 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A49 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A50 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83822 D1 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D2 -2.56844 0.00234 0.00000 0.00305 0.00306 -2.56538 D3 1.78038 0.00026 0.00000 -0.00943 -0.00938 1.77100 D4 2.56868 -0.00234 0.00000 -0.00330 -0.00331 2.56537 D5 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D6 -1.93431 -0.00208 0.00000 -0.01253 -0.01249 -1.94681 D7 -1.78015 -0.00026 0.00000 0.00916 0.00911 -1.77104 D8 1.93440 0.00208 0.00000 0.01241 0.01237 1.94678 D9 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D10 2.75045 -0.00276 0.00000 -0.05676 -0.05702 2.69343 D11 0.08323 0.00001 0.00000 -0.03187 -0.03176 0.05148 D12 -1.90275 -0.00033 0.00000 -0.03268 -0.03265 -1.93540 D13 3.00087 0.00161 0.00000 0.04068 0.04068 3.04154 D14 0.87762 0.00164 0.00000 0.04686 0.04687 0.92449 D15 -1.16216 0.00176 0.00000 0.04241 0.04245 -1.11971 D16 -0.99571 0.00028 0.00000 0.00281 0.00278 -0.99293 D17 -3.11896 0.00031 0.00000 0.00899 0.00897 -3.10999 D18 1.12444 0.00043 0.00000 0.00454 0.00455 1.12899 D19 1.01268 0.00004 0.00000 0.00875 0.00858 1.02126 D20 -1.11057 0.00007 0.00000 0.01493 0.01477 -1.09579 D21 3.13284 0.00020 0.00000 0.01048 0.01035 -3.14000 D22 -0.08331 -0.00001 0.00000 0.03195 0.03184 -0.05147 D23 -2.75063 0.00276 0.00000 0.05695 0.05722 -2.69341 D24 1.90274 0.00032 0.00000 0.03274 0.03271 1.93545 D25 0.99561 -0.00027 0.00000 -0.00268 -0.00264 0.99297 D26 3.11884 -0.00030 0.00000 -0.00884 -0.00882 3.11002 D27 -1.12460 -0.00043 0.00000 -0.00438 -0.00439 -1.12898 D28 -3.00099 -0.00161 0.00000 -0.04053 -0.04053 -3.04152 D29 -0.87776 -0.00164 0.00000 -0.04670 -0.04671 -0.92447 D30 1.16199 -0.00176 0.00000 -0.04223 -0.04228 1.11971 D31 -1.01281 -0.00004 0.00000 -0.00861 -0.00843 -1.02124 D32 1.11042 -0.00007 0.00000 -0.01478 -0.01462 1.09581 D33 -3.13301 -0.00020 0.00000 -0.01031 -0.01018 3.13999 D34 0.13280 0.00015 0.00000 -0.05045 -0.05044 0.08236 D35 2.19303 0.00124 0.00000 -0.02874 -0.02871 2.16432 D36 -1.94118 -0.00148 0.00000 -0.06286 -0.06284 -2.00402 D37 -0.13278 -0.00015 0.00000 0.05042 0.05041 -0.08237 D38 -2.19300 -0.00124 0.00000 0.02871 0.02867 -2.16432 D39 1.94121 0.00148 0.00000 0.06283 0.06281 2.00402 D40 -1.14265 0.00029 0.00000 -0.00342 -0.00333 -1.14598 D41 -2.96073 -0.00040 0.00000 -0.01788 -0.01781 -2.97854 D42 0.60020 0.00134 0.00000 -0.01192 -0.01191 0.58829 D43 1.77961 -0.00043 0.00000 -0.03389 -0.03383 1.74578 D44 -0.03847 -0.00112 0.00000 -0.04835 -0.04830 -0.08678 D45 -2.76074 0.00062 0.00000 -0.04239 -0.04240 -2.80314 D46 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D47 2.92320 -0.00073 0.00000 -0.03063 -0.03069 2.89251 D48 -2.92326 0.00073 0.00000 0.03062 0.03068 -2.89258 D49 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D50 1.20503 0.00033 0.00000 0.01003 0.00998 1.21500 D51 -2.97620 0.00052 0.00000 0.01298 0.01295 -2.96325 D52 -0.97492 0.00039 0.00000 0.01196 0.01193 -0.96299 D53 -0.56940 -0.00117 0.00000 0.01212 0.01210 -0.55730 D54 1.53256 -0.00098 0.00000 0.01507 0.01507 1.54763 D55 -2.74935 -0.00111 0.00000 0.01406 0.01406 -2.73529 D56 2.97579 0.00053 0.00000 0.02103 0.02103 2.99682 D57 -1.20543 0.00072 0.00000 0.02399 0.02400 -1.18143 D58 0.79584 0.00059 0.00000 0.02297 0.02298 0.81883 D59 1.14266 -0.00029 0.00000 0.00343 0.00335 1.14601 D60 -1.77957 0.00043 0.00000 0.03386 0.03380 -1.74577 D61 2.96078 0.00040 0.00000 0.01785 0.01778 2.97856 D62 0.03855 0.00112 0.00000 0.04828 0.04823 0.08678 D63 -0.60032 -0.00134 0.00000 0.01201 0.01201 -0.58831 D64 2.76064 -0.00062 0.00000 0.04244 0.04245 2.80309 D65 2.97669 -0.00052 0.00000 -0.01318 -0.01314 2.96354 D66 0.97541 -0.00039 0.00000 -0.01216 -0.01213 0.96328 D67 -1.20459 -0.00033 0.00000 -0.01020 -0.01014 -1.21474 D68 -1.53204 0.00098 0.00000 -0.01530 -0.01529 -1.54733 D69 2.74987 0.00111 0.00000 -0.01428 -0.01428 2.73559 D70 0.56986 0.00117 0.00000 -0.01232 -0.01229 0.55757 D71 1.20579 -0.00072 0.00000 -0.02409 -0.02410 1.18169 D72 -0.79548 -0.00059 0.00000 -0.02307 -0.02309 -0.81857 D73 -2.97549 -0.00053 0.00000 -0.02111 -0.02110 -2.99659 D74 -0.00029 0.00000 0.00000 0.00011 0.00011 -0.00018 D75 -2.09025 -0.00050 0.00000 -0.00423 -0.00424 -2.09449 D76 2.17658 -0.00067 0.00000 -0.00596 -0.00598 2.17060 D77 2.08957 0.00051 0.00000 0.00451 0.00451 2.09409 D78 -0.00039 0.00000 0.00000 0.00016 0.00016 -0.00023 D79 -2.01674 -0.00017 0.00000 -0.00156 -0.00158 -2.01831 D80 -2.17724 0.00068 0.00000 0.00622 0.00624 -2.17100 D81 2.01598 0.00017 0.00000 0.00187 0.00189 2.01787 D82 -0.00037 0.00000 0.00000 0.00015 0.00015 -0.00022 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217571 0.001800 NO RMS Displacement 0.035044 0.001200 NO Predicted change in Energy=-9.755235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701415 0.690909 -0.956727 2 1 0 -0.339032 1.346877 -1.734904 3 6 0 -0.701456 -0.691154 -0.956497 4 1 0 -0.339116 -1.347395 -1.734464 5 8 0 -1.813415 -1.149150 -0.261249 6 8 0 -1.813351 1.149203 -0.261635 7 6 0 -2.486468 0.000130 0.242058 8 1 0 -3.529986 0.000101 -0.105188 9 1 0 -2.453460 0.000313 1.338772 10 6 0 0.705848 -0.705372 1.509765 11 6 0 1.065515 -1.365616 0.348418 12 6 0 1.065630 1.365645 0.348065 13 6 0 0.705879 0.705743 1.509577 14 1 0 0.213171 -1.245945 2.314510 15 1 0 0.923290 -2.443277 0.285793 16 1 0 0.923483 2.443297 0.285127 17 1 0 0.213207 1.246556 2.314163 18 6 0 2.110496 0.778769 -0.578182 19 1 0 3.095611 1.137568 -0.249524 20 1 0 1.982475 1.173091 -1.595213 21 6 0 2.110339 -0.779078 -0.578092 22 1 0 3.095451 -1.138046 -0.249616 23 1 0 1.982019 -1.173491 -1.595051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080358 0.000000 3 C 1.382063 2.211524 0.000000 4 H 2.211519 2.694272 1.080359 0.000000 5 O 2.259657 3.252017 1.389094 2.093614 0.000000 6 O 1.389096 2.093612 2.259658 3.252014 2.298353 7 C 2.258468 3.214590 2.258468 3.214589 1.423785 8 H 3.033669 3.827788 3.033668 3.827784 2.071654 9 H 2.969158 3.966299 2.969158 3.966301 2.071470 10 C 3.164423 3.978866 2.839570 3.468309 3.111288 11 C 3.009110 3.697378 2.297801 2.512313 2.950727 12 C 2.297868 2.512407 3.009136 3.697408 3.870963 13 C 2.839604 3.468364 3.164401 3.978843 3.594898 14 H 3.910097 4.839980 3.441486 4.087726 3.278865 15 H 3.742545 4.476822 2.693143 2.622225 3.076291 16 H 2.693206 2.622329 3.742571 4.476857 4.549155 17 H 3.441511 4.087784 3.910057 4.839940 4.059477 18 C 2.838637 2.767840 3.195445 3.443568 4.383423 19 H 3.888064 3.747924 4.273377 4.491930 5.415510 20 H 2.800612 2.332190 3.329693 3.429581 4.645540 21 C 3.195338 3.443445 2.838505 2.767673 3.953882 22 H 4.273321 4.491837 3.887917 3.747647 4.908892 23 H 3.329303 3.429153 2.800257 2.331812 4.023050 6 7 8 9 10 6 O 0.000000 7 C 1.423784 0.000000 8 H 2.071653 1.099777 0.000000 9 H 2.071471 1.097210 1.801091 0.000000 10 C 3.594950 3.506521 4.587816 3.241675 0.000000 11 C 3.870962 3.806988 4.815555 3.902531 1.383478 12 C 2.950782 3.807002 4.815582 3.902516 2.401687 13 C 3.111328 3.506504 4.587804 3.241640 1.411115 14 H 4.059562 3.624336 4.628044 3.100991 1.087457 15 H 4.549152 4.195068 5.094568 4.299108 2.136751 16 H 3.076343 4.195078 5.094599 4.299080 3.385442 17 H 3.278895 3.624285 4.628002 3.100907 2.167895 18 C 3.953985 4.734042 5.713587 5.011028 2.921513 19 H 4.908990 5.717956 6.724075 5.882875 3.493207 20 H 4.023344 4.972208 5.829520 5.446209 3.846984 21 C 4.383349 4.733967 5.713494 5.010995 2.517375 22 H 5.415532 5.717955 6.724036 5.882963 2.998806 23 H 4.645184 4.971894 5.829168 5.445971 3.389341 11 12 13 14 15 11 C 0.000000 12 C 2.731261 0.000000 13 C 2.401699 1.383474 0.000000 14 H 2.146236 3.378460 2.167894 0.000000 15 H 1.088807 3.812089 3.385445 2.460399 0.000000 16 H 3.812086 1.088807 2.136755 4.270063 4.886574 17 H 3.378465 2.146241 1.087457 2.492500 4.270055 18 C 2.559094 1.514629 2.517344 4.008363 3.540832 19 H 3.277919 2.128369 2.998621 4.534739 4.222320 20 H 3.326191 2.157315 3.389370 4.926266 4.211671 21 C 1.514630 2.559105 2.921568 3.490609 2.219221 22 H 2.128397 3.278089 3.493476 3.859264 2.590092 23 H 2.157304 3.326060 3.846916 4.291705 2.504164 16 17 18 19 20 16 H 0.000000 17 H 2.460421 0.000000 18 C 2.219224 3.490586 0.000000 19 H 2.590158 3.859096 1.098728 0.000000 20 H 2.504109 4.291728 1.098285 1.746771 0.000000 21 C 3.540829 4.008421 1.557847 2.179965 2.204960 22 H 4.222489 4.535044 2.179971 2.275614 2.896671 23 H 4.211499 4.926183 2.204960 2.896812 2.346582 21 22 23 21 C 0.000000 22 H 1.098727 0.000000 23 H 1.098287 1.746764 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743344 -0.690985 -0.929783 2 1 0 0.415807 -1.347039 -1.723185 3 6 0 0.743343 0.691078 -0.929689 4 1 0 0.415808 1.347233 -1.723009 5 8 0 1.823399 1.149174 -0.185908 6 8 0 1.823406 -1.149179 -0.186068 7 6 0 2.473521 -0.000038 0.346836 8 1 0 3.531398 -0.000014 0.046160 9 1 0 2.391960 -0.000114 1.441011 10 6 0 -0.771837 0.705499 1.471806 11 6 0 -1.079718 1.365619 0.295599 12 6 0 -1.079753 -1.365642 0.295513 13 6 0 -0.771827 -0.705616 1.471756 14 1 0 -0.315308 1.246164 2.297533 15 1 0 -0.934884 2.443278 0.239230 16 1 0 -0.934932 -2.443296 0.239041 17 1 0 -0.315270 -1.246336 2.297432 18 6 0 -2.082574 -0.778886 -0.676171 19 1 0 -3.081272 -1.137680 -0.391442 20 1 0 -1.909614 -1.173304 -1.686493 21 6 0 -2.082457 0.778961 -0.676229 22 1 0 -3.081163 1.137934 -0.391752 23 1 0 -1.909220 1.173278 -1.686544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281916 1.0116772 0.9432145 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1590051692 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000047 0.008550 -0.000009 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148786 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0093 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 0.000667851 0.001225731 0.000489544 2 1 -0.000238932 -0.000255322 -0.000524159 3 6 0.000666824 -0.001226409 0.000489899 4 1 -0.000240321 0.000255137 -0.000524875 5 8 -0.000625350 0.000157765 0.000094405 6 8 -0.000623225 -0.000156799 0.000094313 7 6 -0.000493456 -0.000000415 0.000081866 8 1 -0.000063459 0.000000079 -0.000240798 9 1 -0.000191797 0.000000035 -0.000208426 10 6 0.000395313 0.000458431 0.000594769 11 6 -0.000535814 0.000004036 -0.000934334 12 6 -0.000536569 -0.000002929 -0.000934892 13 6 0.000394117 -0.000459728 0.000594617 14 1 0.000031088 0.000000515 0.000052782 15 1 0.000220261 -0.000046237 0.000260876 16 1 0.000219946 0.000046368 0.000261198 17 1 0.000031172 -0.000000616 0.000052745 18 6 0.000501548 0.000109720 0.000202400 19 1 0.000050207 0.000022087 -0.000075725 20 1 -0.000091131 -0.000019658 0.000022812 21 6 0.000501822 -0.000109483 0.000202770 22 1 0.000049995 -0.000021540 -0.000074410 23 1 -0.000090088 0.000019232 0.000022622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226409 RMS 0.000400430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851409 RMS 0.000235872 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37505 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56209 0.56207 0.17463 -0.17458 -0.15436 D10 R2 D42 D63 D53 1 0.15431 -0.12449 -0.11765 0.11763 0.11196 RFO step: Lambda0=7.323891080D-06 Lambda=-1.89467724D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393930 RMS(Int)= 0.00047355 Iteration 2 RMS(Cart)= 0.00056763 RMS(Int)= 0.00011840 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R2 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R3 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R4 4.34234 0.00050 0.00000 0.02130 0.02130 4.36364 R5 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R6 2.62501 0.00072 0.00000 0.00075 0.00076 2.62576 R7 4.34221 0.00051 0.00000 0.02137 0.02136 4.36358 R8 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69053 R9 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R10 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R11 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R12 2.61440 0.00051 0.00000 -0.00037 -0.00039 2.61401 R13 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 2.86224 0.00019 0.00000 0.00064 0.00066 2.86290 R17 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R18 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R19 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R20 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R21 2.07630 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R25 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 A1 2.22346 -0.00006 0.00000 -0.00601 -0.00595 2.21752 A2 2.01375 0.00004 0.00000 0.00358 0.00369 2.01744 A3 1.54357 -0.00001 0.00000 0.00360 0.00357 1.54713 A4 1.90690 -0.00029 0.00000 0.00030 0.00008 1.90699 A5 1.86875 -0.00012 0.00000 -0.00115 -0.00114 1.86761 A6 1.80755 0.00078 0.00000 0.00155 0.00167 1.80922 A7 2.22345 -0.00006 0.00000 -0.00601 -0.00594 2.21751 A8 1.90690 -0.00029 0.00000 0.00029 0.00008 1.90699 A9 1.86878 -0.00012 0.00000 -0.00117 -0.00116 1.86763 A10 2.01376 0.00004 0.00000 0.00357 0.00368 2.01743 A11 1.54353 -0.00001 0.00000 0.00365 0.00361 1.54714 A12 1.80755 0.00079 0.00000 0.00155 0.00167 1.80922 A13 1.86418 0.00037 0.00000 0.00224 0.00142 1.86561 A14 1.86418 0.00037 0.00000 0.00224 0.00142 1.86561 A15 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A16 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A17 1.91692 0.00009 0.00000 -0.00179 -0.00163 1.91529 A18 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A19 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A20 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A21 2.06817 0.00000 0.00000 0.00064 0.00066 2.06883 A22 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A23 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A24 1.70795 0.00034 0.00000 -0.00024 -0.00021 1.70774 A25 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73455 A26 1.64026 -0.00002 0.00000 -0.00097 -0.00101 1.63925 A27 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A28 2.10368 -0.00013 0.00000 0.00020 0.00019 2.10387 A29 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A30 1.70793 0.00034 0.00000 -0.00024 -0.00021 1.70772 A31 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73456 A32 1.64032 -0.00002 0.00000 -0.00106 -0.00110 1.63922 A33 2.07909 -0.00001 0.00000 -0.00177 -0.00180 2.07729 A34 2.10364 -0.00013 0.00000 0.00025 0.00025 2.10389 A35 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A36 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A37 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09070 A38 2.09644 0.00003 0.00000 0.00034 0.00033 2.09677 A39 1.88500 0.00007 0.00000 0.00084 0.00085 1.88585 A40 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A41 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A42 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A43 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A44 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A45 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A46 1.88504 0.00007 0.00000 0.00080 0.00080 1.88583 A47 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A48 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A49 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A50 1.83822 0.00000 0.00000 -0.00002 -0.00003 1.83820 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -2.56538 0.00058 0.00000 0.00245 0.00249 -2.56289 D3 1.77100 -0.00014 0.00000 0.00110 0.00109 1.77209 D4 2.56537 -0.00058 0.00000 -0.00243 -0.00246 2.56291 D5 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D6 -1.94681 -0.00071 0.00000 -0.00133 -0.00137 -1.94818 D7 -1.77104 0.00014 0.00000 -0.00106 -0.00105 -1.77208 D8 1.94678 0.00071 0.00000 0.00139 0.00144 1.94822 D9 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D10 2.69343 -0.00058 0.00000 -0.04737 -0.04742 2.64601 D11 0.05148 -0.00006 0.00000 -0.04189 -0.04190 0.00958 D12 -1.93540 -0.00019 0.00000 -0.04147 -0.04145 -1.97686 D13 3.04154 0.00020 0.00000 0.00548 0.00546 3.04700 D14 0.92449 0.00012 0.00000 0.00592 0.00592 0.93041 D15 -1.11971 0.00012 0.00000 0.00548 0.00545 -1.11426 D16 -0.99293 0.00011 0.00000 0.00016 0.00020 -0.99273 D17 -3.10999 0.00003 0.00000 0.00060 0.00066 -3.10933 D18 1.12899 0.00003 0.00000 0.00016 0.00019 1.12918 D19 1.02126 0.00009 0.00000 0.00073 0.00058 1.02185 D20 -1.09579 0.00001 0.00000 0.00117 0.00104 -1.09475 D21 -3.14000 0.00001 0.00000 0.00073 0.00058 -3.13942 D22 -0.05147 0.00006 0.00000 0.04185 0.04185 -0.00961 D23 -2.69341 0.00058 0.00000 0.04734 0.04739 -2.64602 D24 1.93545 0.00018 0.00000 0.04140 0.04139 1.97684 D25 0.99297 -0.00011 0.00000 -0.00022 -0.00026 0.99271 D26 3.11002 -0.00003 0.00000 -0.00065 -0.00070 3.10931 D27 -1.12898 -0.00003 0.00000 -0.00019 -0.00022 -1.12920 D28 -3.04152 -0.00020 0.00000 -0.00552 -0.00551 -3.04702 D29 -0.92447 -0.00012 0.00000 -0.00595 -0.00595 -0.93042 D30 1.11971 -0.00012 0.00000 -0.00549 -0.00546 1.11425 D31 -1.02124 -0.00009 0.00000 -0.00077 -0.00063 -1.02187 D32 1.09581 -0.00001 0.00000 -0.00120 -0.00108 1.09473 D33 3.13999 -0.00001 0.00000 -0.00074 -0.00059 3.13940 D34 0.08236 -0.00009 0.00000 -0.06701 -0.06700 0.01536 D35 2.16432 -0.00022 0.00000 -0.06446 -0.06455 2.09977 D36 -2.00402 -0.00016 0.00000 -0.06473 -0.06464 -2.06866 D37 -0.08237 0.00009 0.00000 0.06702 0.06702 -0.01535 D38 -2.16432 0.00022 0.00000 0.06447 0.06456 -2.09976 D39 2.00402 0.00016 0.00000 0.06475 0.06465 2.06867 D40 -1.14598 0.00008 0.00000 -0.00131 -0.00127 -1.14725 D41 -2.97854 -0.00011 0.00000 -0.00736 -0.00734 -2.98588 D42 0.58829 0.00023 0.00000 -0.00256 -0.00256 0.58573 D43 1.74578 0.00005 0.00000 0.00104 0.00106 1.74684 D44 -0.08678 -0.00014 0.00000 -0.00501 -0.00501 -0.09179 D45 -2.80314 0.00020 0.00000 -0.00022 -0.00023 -2.80336 D46 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D47 2.89251 -0.00002 0.00000 0.00248 0.00246 2.89497 D48 -2.89258 0.00002 0.00000 -0.00241 -0.00240 -2.89497 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D50 1.21500 0.00014 0.00000 0.00151 0.00152 1.21652 D51 -2.96325 0.00016 0.00000 0.00391 0.00391 -2.95934 D52 -0.96299 0.00016 0.00000 0.00361 0.00362 -0.95937 D53 -0.55730 -0.00022 0.00000 0.00235 0.00236 -0.55494 D54 1.54763 -0.00020 0.00000 0.00475 0.00475 1.55238 D55 -2.73529 -0.00020 0.00000 0.00445 0.00445 -2.73084 D56 2.99682 0.00011 0.00000 0.00736 0.00737 3.00419 D57 -1.18143 0.00013 0.00000 0.00976 0.00977 -1.17167 D58 0.81883 0.00014 0.00000 0.00947 0.00947 0.82830 D59 1.14601 -0.00008 0.00000 0.00127 0.00124 1.14724 D60 -1.74577 -0.00005 0.00000 -0.00105 -0.00107 -1.74684 D61 2.97856 0.00011 0.00000 0.00733 0.00731 2.98587 D62 0.08678 0.00014 0.00000 0.00500 0.00500 0.09178 D63 -0.58831 -0.00023 0.00000 0.00261 0.00261 -0.58571 D64 2.80309 -0.00020 0.00000 0.00029 0.00030 2.80339 D65 2.96354 -0.00016 0.00000 -0.00425 -0.00426 2.95929 D66 0.96328 -0.00016 0.00000 -0.00395 -0.00396 0.95932 D67 -1.21474 -0.00014 0.00000 -0.00182 -0.00183 -1.21657 D68 -1.54733 0.00020 0.00000 -0.00513 -0.00513 -1.55246 D69 2.73559 0.00020 0.00000 -0.00483 -0.00483 2.73076 D70 0.55757 0.00022 0.00000 -0.00270 -0.00271 0.55487 D71 1.18169 -0.00013 0.00000 -0.01007 -0.01007 1.17162 D72 -0.81857 -0.00014 0.00000 -0.00977 -0.00977 -0.82835 D73 -2.99659 -0.00011 0.00000 -0.00764 -0.00765 -3.00424 D74 -0.00018 0.00000 0.00000 0.00023 0.00023 0.00005 D75 -2.09449 -0.00007 0.00000 -0.00192 -0.00192 -2.09641 D76 2.17060 -0.00007 0.00000 -0.00204 -0.00204 2.16857 D77 2.09409 0.00007 0.00000 0.00243 0.00243 2.09652 D78 -0.00023 0.00000 0.00000 0.00028 0.00028 0.00006 D79 -2.01831 0.00000 0.00000 0.00016 0.00016 -2.01815 D80 -2.17100 0.00007 0.00000 0.00254 0.00254 -2.16846 D81 2.01787 0.00000 0.00000 0.00039 0.00039 2.01826 D82 -0.00022 0.00000 0.00000 0.00027 0.00027 0.00006 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178743 0.001800 NO RMS Displacement 0.023897 0.001200 NO Predicted change in Energy=-9.481464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708394 0.691073 -0.942105 2 1 0 -0.351850 1.342238 -1.727625 3 6 0 -0.708444 -0.691239 -0.941936 4 1 0 -0.351952 -1.342618 -1.727303 5 8 0 -1.815616 -1.149497 -0.238469 6 8 0 -1.815514 1.149586 -0.238728 7 6 0 -2.517502 0.000126 0.222866 8 1 0 -3.540086 0.000126 -0.184836 9 1 0 -2.548046 0.000253 1.319499 10 6 0 0.728923 -0.705583 1.517992 11 6 0 1.079136 -1.366535 0.354405 12 6 0 1.079287 1.366537 0.354067 13 6 0 0.729001 0.705907 1.517816 14 1 0 0.244491 -1.245700 2.328037 15 1 0 0.941914 -2.445255 0.297889 16 1 0 0.942172 2.445256 0.297287 17 1 0 0.244624 1.246279 2.327725 18 6 0 2.114547 0.778945 -0.583021 19 1 0 3.103332 1.139170 -0.266968 20 1 0 1.973510 1.172110 -1.598811 21 6 0 2.114486 -0.779282 -0.582800 22 1 0 3.103224 -1.139496 -0.266587 23 1 0 1.973475 -1.172723 -1.598486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080824 0.000000 3 C 1.382312 2.208958 0.000000 4 H 2.208956 2.684856 1.080825 0.000000 5 O 2.260253 3.250991 1.389495 2.096720 0.000000 6 O 1.389492 2.096722 2.260253 3.250992 2.299083 7 C 2.259964 3.208696 2.259964 3.208696 1.423765 8 H 3.011535 3.787652 3.011541 3.787659 2.073235 9 H 2.996065 3.988630 2.996062 3.988626 2.070180 10 C 3.173106 3.986938 2.849118 3.479374 3.123603 11 C 3.018269 3.704055 2.309105 2.526280 2.962802 12 C 2.309137 2.526299 3.018285 3.704060 3.880978 13 C 2.849129 3.479374 3.173113 3.986942 3.605848 14 H 3.918279 4.847829 3.450831 4.100112 3.292453 15 H 3.754685 4.485715 2.708768 2.644107 3.093646 16 H 2.708804 2.644127 3.754705 4.485723 4.562311 17 H 3.450838 4.100104 3.918290 4.847838 4.070587 18 C 2.847043 2.776784 3.203051 3.448771 4.391331 19 H 3.896903 3.756733 4.282011 4.497870 5.425391 20 H 2.802725 2.335131 3.331131 3.427556 4.647351 21 C 3.203075 3.448809 2.847045 2.776787 3.962490 22 H 4.282025 4.497908 3.896902 3.756753 4.918931 23 H 3.331214 3.427658 2.802780 2.335180 4.025841 6 7 8 9 10 6 O 0.000000 7 C 1.423768 0.000000 8 H 2.073237 1.100863 0.000000 9 H 2.070179 1.097058 1.801989 0.000000 10 C 3.605811 3.565761 4.649955 3.357995 0.000000 11 C 3.880936 3.849788 4.847241 3.994492 1.383272 12 C 2.962827 3.849829 4.847277 3.994538 2.402323 13 C 3.123596 3.565783 4.649974 3.358023 1.411490 14 H 4.070540 3.689503 4.710587 3.219909 1.087463 15 H 4.562264 4.237107 5.128473 4.382240 2.135527 16 H 3.093687 4.237162 5.128522 4.382303 3.385762 17 H 3.292445 3.689535 4.710614 3.219955 2.167943 18 C 3.962485 4.765699 5.721886 5.095657 2.921991 19 H 4.918938 5.755965 6.740858 5.979305 3.496715 20 H 4.025796 4.986105 5.811421 5.507654 3.845671 21 C 4.391334 4.765699 5.721890 5.095648 2.517646 22 H 5.425372 5.755942 6.740845 5.979261 3.001718 23 H 4.647418 4.986158 5.811483 5.507691 3.388150 11 12 13 14 15 11 C 0.000000 12 C 2.733072 0.000000 13 C 2.402319 1.383272 0.000000 14 H 2.146266 3.378938 2.167944 0.000000 15 H 1.088880 3.814680 3.385761 2.459031 0.000000 16 H 3.814679 1.088881 2.135526 4.270113 4.890512 17 H 3.378934 2.146264 1.087462 2.491979 4.270113 18 C 2.560064 1.514979 2.517655 4.008810 3.542109 19 H 3.280554 2.129352 3.001769 4.538131 4.223612 20 H 3.325609 2.156657 3.388142 4.924982 4.212718 21 C 1.514982 2.560057 2.921976 3.491046 2.219461 22 H 2.129346 3.280508 3.496647 3.862087 2.587451 23 H 2.156661 3.325639 3.845686 4.290955 2.505932 16 17 18 19 20 16 H 0.000000 17 H 2.459024 0.000000 18 C 2.219459 3.491053 0.000000 19 H 2.587442 3.862138 1.098794 0.000000 20 H 2.505942 4.290947 1.098316 1.746822 0.000000 21 C 3.542107 4.008794 1.558226 2.181290 2.204560 22 H 4.223571 4.538058 2.181290 2.278666 2.897343 23 H 4.212756 4.924999 2.204558 2.897303 2.344833 21 22 23 21 C 0.000000 22 H 1.098794 0.000000 23 H 1.098315 1.746823 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753164 -0.691156 -0.919302 2 1 0 0.432989 -1.342425 -1.720250 3 6 0 0.753161 0.691156 -0.919293 4 1 0 0.432987 1.342431 -1.720238 5 8 0 1.826941 1.149538 -0.165915 6 8 0 1.826926 -1.149545 -0.165908 7 6 0 2.507001 -0.000005 0.327214 8 1 0 3.547183 -0.000012 -0.033230 9 1 0 2.487293 -0.000003 1.424095 10 6 0 -0.795352 0.705730 1.472227 11 6 0 -1.091932 1.366534 0.293745 12 6 0 -1.091978 -1.366538 0.293722 13 6 0 -0.795376 -0.705760 1.472213 14 1 0 -0.348542 1.245960 2.303544 15 1 0 -0.952302 2.445253 0.243446 16 1 0 -0.952371 -2.445259 0.243407 17 1 0 -0.348579 -1.246019 2.303518 18 6 0 -2.083256 -0.779094 -0.689863 19 1 0 -3.085466 -1.139321 -0.419381 20 1 0 -1.895836 -1.172372 -1.698081 21 6 0 -2.083257 0.779133 -0.689822 22 1 0 -3.085451 1.139345 -0.419263 23 1 0 -1.895893 1.172462 -1.698030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293897 1.0021402 0.9342950 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8486718419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000014 0.002199 -0.000002 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276500 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 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 -0.000091798 -0.000198127 -0.000086673 2 1 0.000048304 0.000072603 0.000104782 3 6 -0.000092363 0.000197920 -0.000087909 4 1 0.000048001 -0.000072263 0.000104605 5 8 0.000055389 0.000158735 0.000188102 6 8 0.000054397 -0.000159260 0.000187629 7 6 -0.000013604 0.000000493 0.000305324 8 1 0.000007515 -0.000000093 -0.000180602 9 1 -0.000163051 0.000000004 -0.000376355 10 6 0.000113996 -0.000066416 -0.000098198 11 6 0.000053941 -0.000022878 0.000089806 12 6 0.000052649 0.000023394 0.000090581 13 6 0.000114460 0.000066600 -0.000099071 14 1 -0.000005503 -0.000015913 -0.000026704 15 1 -0.000002571 0.000012707 -0.000034525 16 1 -0.000002520 -0.000012756 -0.000034683 17 1 -0.000005108 0.000016064 -0.000026450 18 6 -0.000068929 -0.000080149 -0.000035946 19 1 -0.000041877 -0.000015309 0.000016559 20 1 0.000024873 -0.000015280 0.000009805 21 6 -0.000069082 0.000079392 -0.000035965 22 1 -0.000041754 0.000015374 0.000016310 23 1 0.000024638 0.000015157 0.000009580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376355 RMS 0.000099456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371269 RMS 0.000069856 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02300 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07206 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31906 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37483 0.38794 0.39112 Eigenvalues --- 0.41535 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56185 0.56183 0.17440 -0.17435 -0.15276 D10 R2 D42 D63 D53 1 0.15272 -0.12459 -0.11762 0.11760 0.11192 RFO step: Lambda0=2.229329731D-07 Lambda=-1.56122672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03932127 RMS(Int)= 0.00174963 Iteration 2 RMS(Cart)= 0.00210973 RMS(Int)= 0.00049563 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00049563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R2 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R3 2.62576 0.00005 0.00000 0.00009 0.00013 2.62589 R4 4.36364 0.00002 0.00000 -0.00357 -0.00361 4.36003 R5 2.04246 -0.00002 0.00000 0.00054 0.00054 2.04300 R6 2.62576 0.00005 0.00000 -0.00004 -0.00001 2.62576 R7 4.36358 0.00002 0.00000 -0.00244 -0.00248 4.36110 R8 2.69053 -0.00011 0.00000 -0.00267 -0.00276 2.68777 R9 2.69053 -0.00011 0.00000 -0.00275 -0.00283 2.68770 R10 2.08033 0.00006 0.00000 0.00401 0.00401 2.08434 R11 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 R12 2.61401 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R13 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R14 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R16 2.86290 -0.00005 0.00000 -0.00016 -0.00005 2.86285 R17 2.61401 -0.00015 0.00000 0.00002 -0.00006 2.61395 R18 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R19 2.86290 -0.00005 0.00000 -0.00011 0.00000 2.86290 R20 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R21 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R22 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R25 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 A1 2.21752 0.00009 0.00000 0.00076 0.00100 2.21851 A2 2.01744 -0.00004 0.00000 0.00398 0.00445 2.02189 A3 1.54713 -0.00014 0.00000 -0.00084 -0.00095 1.54618 A4 1.90699 -0.00006 0.00000 -0.00076 -0.00164 1.90535 A5 1.86761 0.00000 0.00000 0.00024 0.00026 1.86788 A6 1.80922 0.00018 0.00000 -0.00676 -0.00623 1.80299 A7 2.21751 0.00009 0.00000 0.00094 0.00118 2.21869 A8 1.90699 -0.00006 0.00000 -0.00067 -0.00156 1.90542 A9 1.86763 0.00000 0.00000 -0.00005 -0.00003 1.86760 A10 2.01743 -0.00004 0.00000 0.00409 0.00455 2.02198 A11 1.54714 -0.00014 0.00000 -0.00118 -0.00129 1.54585 A12 1.80922 0.00017 0.00000 -0.00675 -0.00623 1.80300 A13 1.86561 0.00011 0.00000 0.00171 -0.00172 1.86389 A14 1.86561 0.00011 0.00000 0.00172 -0.00170 1.86391 A15 1.87945 -0.00010 0.00000 0.00053 -0.00215 1.87729 A16 1.91550 -0.00001 0.00000 0.00206 0.00270 1.91820 A17 1.91529 0.00006 0.00000 -0.00202 -0.00131 1.91397 A18 1.91550 -0.00001 0.00000 0.00207 0.00270 1.91820 A19 1.91528 0.00006 0.00000 -0.00194 -0.00124 1.91404 A20 1.92233 0.00000 0.00000 -0.00068 -0.00072 1.92162 A21 2.06883 0.00000 0.00000 -0.00013 -0.00004 2.06879 A22 2.09677 -0.00003 0.00000 0.00037 0.00033 2.09710 A23 2.09070 0.00002 0.00000 0.00046 0.00041 2.09111 A24 1.70774 0.00006 0.00000 -0.00308 -0.00296 1.70478 A25 1.73455 0.00000 0.00000 0.00170 0.00173 1.73628 A26 1.63925 -0.00007 0.00000 0.00202 0.00185 1.64110 A27 2.07729 0.00002 0.00000 -0.00008 -0.00018 2.07711 A28 2.10387 -0.00002 0.00000 0.00077 0.00073 2.10460 A29 2.02420 0.00000 0.00000 -0.00090 -0.00075 2.02345 A30 1.70772 0.00006 0.00000 -0.00281 -0.00269 1.70503 A31 1.73456 0.00000 0.00000 0.00166 0.00169 1.73625 A32 1.63922 -0.00007 0.00000 0.00230 0.00214 1.64136 A33 2.07729 0.00002 0.00000 -0.00009 -0.00020 2.07709 A34 2.10389 -0.00002 0.00000 0.00060 0.00056 2.10445 A35 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 A36 2.06884 0.00000 0.00000 -0.00020 -0.00012 2.06872 A37 2.09070 0.00002 0.00000 0.00048 0.00043 2.09112 A38 2.09677 -0.00003 0.00000 0.00041 0.00037 2.09714 A39 1.88585 -0.00003 0.00000 -0.00001 0.00001 1.88585 A40 1.92355 0.00002 0.00000 -0.00019 -0.00018 1.92337 A41 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96895 A42 1.83819 0.00001 0.00000 -0.00007 -0.00007 1.83812 A43 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A44 1.93703 -0.00001 0.00000 -0.00007 -0.00003 1.93700 A45 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A46 1.88583 -0.00003 0.00000 0.00007 0.00009 1.88592 A47 1.92355 0.00002 0.00000 -0.00022 -0.00020 1.92335 A48 1.90480 0.00000 0.00000 0.00030 0.00029 1.90509 A49 1.93702 -0.00001 0.00000 -0.00004 0.00000 1.93702 A50 1.83820 0.00001 0.00000 -0.00011 -0.00012 1.83808 D1 -0.00001 0.00000 0.00000 0.00041 0.00041 0.00040 D2 -2.56289 0.00003 0.00000 -0.00894 -0.00873 -2.57163 D3 1.77209 -0.00014 0.00000 -0.00078 -0.00079 1.77130 D4 2.56291 -0.00003 0.00000 0.00904 0.00884 2.57174 D5 0.00002 0.00000 0.00000 -0.00031 -0.00031 -0.00028 D6 -1.94818 -0.00018 0.00000 0.00785 0.00763 -1.94054 D7 -1.77208 0.00014 0.00000 0.00098 0.00099 -1.77109 D8 1.94822 0.00018 0.00000 -0.00837 -0.00815 1.94007 D9 0.00001 0.00000 0.00000 -0.00021 -0.00021 -0.00019 D10 2.64601 -0.00005 0.00000 -0.07908 -0.07917 2.56684 D11 0.00958 -0.00006 0.00000 -0.08565 -0.08555 -0.07597 D12 -1.97686 -0.00013 0.00000 -0.08230 -0.08214 -2.05900 D13 3.04700 -0.00001 0.00000 -0.00186 -0.00192 3.04508 D14 0.93041 -0.00004 0.00000 -0.00142 -0.00141 0.92900 D15 -1.11426 -0.00003 0.00000 -0.00124 -0.00136 -1.11562 D16 -0.99273 0.00003 0.00000 -0.00131 -0.00115 -0.99388 D17 -3.10933 0.00000 0.00000 -0.00087 -0.00064 -3.10997 D18 1.12918 0.00001 0.00000 -0.00069 -0.00059 1.12860 D19 1.02185 0.00005 0.00000 -0.00513 -0.00570 1.01615 D20 -1.09475 0.00002 0.00000 -0.00469 -0.00519 -1.09994 D21 -3.13942 0.00003 0.00000 -0.00452 -0.00514 3.13863 D22 -0.00961 0.00007 0.00000 0.08614 0.08603 0.07642 D23 -2.64602 0.00005 0.00000 0.07891 0.07899 -2.56703 D24 1.97684 0.00013 0.00000 0.08249 0.08233 2.05917 D25 0.99271 -0.00003 0.00000 0.00166 0.00150 0.99422 D26 3.10931 0.00000 0.00000 0.00117 0.00095 3.11026 D27 -1.12920 -0.00001 0.00000 0.00097 0.00087 -1.12833 D28 -3.04702 0.00001 0.00000 0.00222 0.00228 -3.04475 D29 -0.93042 0.00004 0.00000 0.00173 0.00172 -0.92870 D30 1.11425 0.00003 0.00000 0.00153 0.00164 1.11589 D31 -1.02187 -0.00005 0.00000 0.00551 0.00608 -1.01579 D32 1.09473 -0.00002 0.00000 0.00502 0.00552 1.10025 D33 3.13940 -0.00003 0.00000 0.00482 0.00545 -3.13834 D34 0.01536 -0.00010 0.00000 -0.13752 -0.13743 -0.12207 D35 2.09977 -0.00019 0.00000 -0.13354 -0.13392 1.96585 D36 -2.06866 -0.00016 0.00000 -0.13435 -0.13393 -2.20259 D37 -0.01535 0.00010 0.00000 0.13734 0.13725 0.12190 D38 -2.09976 0.00019 0.00000 0.13336 0.13374 -1.96602 D39 2.06867 0.00016 0.00000 0.13412 0.13370 2.20237 D40 -1.14725 0.00004 0.00000 -0.00184 -0.00170 -1.14895 D41 -2.98588 0.00000 0.00000 -0.00194 -0.00188 -2.98776 D42 0.58573 0.00000 0.00000 -0.00118 -0.00117 0.58456 D43 1.74684 0.00003 0.00000 0.00144 0.00153 1.74837 D44 -0.09179 -0.00001 0.00000 0.00134 0.00135 -0.09044 D45 -2.80336 -0.00002 0.00000 0.00211 0.00206 -2.80130 D46 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D47 2.89497 -0.00002 0.00000 0.00327 0.00322 2.89819 D48 -2.89497 0.00002 0.00000 -0.00319 -0.00314 -2.89812 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 1.21652 0.00003 0.00000 -0.00091 -0.00085 1.21568 D51 -2.95934 0.00001 0.00000 -0.00048 -0.00046 -2.95979 D52 -0.95937 0.00002 0.00000 -0.00069 -0.00065 -0.96003 D53 -0.55494 0.00000 0.00000 0.00132 0.00135 -0.55359 D54 1.55238 -0.00001 0.00000 0.00175 0.00174 1.55412 D55 -2.73084 -0.00001 0.00000 0.00155 0.00155 -2.72929 D56 3.00419 -0.00001 0.00000 0.00189 0.00192 3.00612 D57 -1.17167 -0.00002 0.00000 0.00231 0.00231 -1.16935 D58 0.82830 -0.00002 0.00000 0.00211 0.00212 0.83041 D59 1.14724 -0.00004 0.00000 0.00193 0.00179 1.14903 D60 -1.74684 -0.00003 0.00000 -0.00129 -0.00138 -1.74822 D61 2.98587 0.00000 0.00000 0.00214 0.00208 2.98795 D62 0.09178 0.00001 0.00000 -0.00108 -0.00109 0.09069 D63 -0.58571 0.00000 0.00000 0.00081 0.00080 -0.58491 D64 2.80339 0.00002 0.00000 -0.00242 -0.00237 2.80102 D65 2.95929 -0.00002 0.00000 0.00095 0.00093 2.96021 D66 0.95932 -0.00002 0.00000 0.00114 0.00110 0.96042 D67 -1.21657 -0.00003 0.00000 0.00136 0.00129 -1.21528 D68 -1.55246 0.00001 0.00000 -0.00082 -0.00082 -1.55328 D69 2.73076 0.00001 0.00000 -0.00064 -0.00064 2.73012 D70 0.55487 0.00000 0.00000 -0.00042 -0.00045 0.55442 D71 1.17162 0.00002 0.00000 -0.00194 -0.00194 1.16968 D72 -0.82835 0.00002 0.00000 -0.00175 -0.00176 -0.83011 D73 -3.00424 0.00001 0.00000 -0.00153 -0.00157 -3.00581 D74 0.00005 0.00000 0.00000 -0.00055 -0.00055 -0.00050 D75 -2.09641 0.00002 0.00000 -0.00084 -0.00082 -2.09723 D76 2.16857 0.00003 0.00000 -0.00086 -0.00085 2.16772 D77 2.09652 -0.00002 0.00000 -0.00032 -0.00035 2.09617 D78 0.00006 0.00000 0.00000 -0.00062 -0.00062 -0.00057 D79 -2.01815 0.00000 0.00000 -0.00064 -0.00065 -2.01880 D80 -2.16846 -0.00003 0.00000 -0.00026 -0.00027 -2.16873 D81 2.01826 0.00000 0.00000 -0.00056 -0.00055 2.01772 D82 0.00006 0.00000 0.00000 -0.00058 -0.00058 -0.00052 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300173 0.001800 NO RMS Displacement 0.039207 0.001200 NO Predicted change in Energy=-8.978584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712260 0.691011 -0.910314 2 1 0 -0.367628 1.343137 -1.700747 3 6 0 -0.712525 -0.691290 -0.910102 4 1 0 -0.367875 -1.343937 -1.700082 5 8 0 -1.803329 -1.147301 -0.180113 6 8 0 -1.803179 1.147587 -0.180721 7 6 0 -2.554055 0.000315 0.197169 8 1 0 -3.526858 0.000245 -0.322664 9 1 0 -2.706891 0.000573 1.282183 10 6 0 0.758149 -0.705546 1.524838 11 6 0 1.094227 -1.366392 0.357097 12 6 0 1.093911 1.366253 0.356611 13 6 0 0.758015 0.705753 1.524633 14 1 0 0.286527 -1.246013 2.341938 15 1 0 0.958089 -2.445420 0.303034 16 1 0 0.957745 2.445264 0.302254 17 1 0 0.286300 1.246384 2.341568 18 6 0 2.116808 0.778816 -0.594052 19 1 0 3.109528 1.139256 -0.291179 20 1 0 1.962205 1.172122 -1.607855 21 6 0 2.116712 -0.779096 -0.594060 22 1 0 3.109567 -1.139647 -0.291748 23 1 0 1.961533 -1.172396 -1.607782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081122 0.000000 3 C 1.382300 2.209744 0.000000 4 H 2.209829 2.687074 1.081110 0.000000 5 O 2.258986 3.252053 1.389490 2.099880 0.000000 6 O 1.389559 2.099887 2.258981 3.252115 2.294889 7 C 2.257386 3.191508 2.257344 3.191545 1.422307 8 H 2.957102 3.699081 2.956987 3.699091 2.075509 9 H 3.043403 4.021505 3.043400 4.021518 2.066967 10 C 3.168980 3.983575 2.844647 3.474993 3.108564 11 C 3.017056 3.703146 2.307793 2.523931 2.955067 12 C 2.307229 2.523758 3.016829 3.702963 3.872987 13 C 2.844449 3.475112 3.168935 3.983420 3.591720 14 H 3.914944 4.845093 3.446968 4.095822 3.276886 15 H 3.754927 4.486182 2.709173 2.642710 3.089331 16 H 2.708624 2.642596 3.754675 4.486052 4.556614 17 H 3.446781 4.096010 3.914791 4.844857 4.056496 18 C 2.848044 2.777707 3.204095 3.450077 4.387339 19 H 3.897475 3.757534 4.282762 4.499287 5.420041 20 H 2.805493 2.337947 3.333668 3.430500 4.647302 21 C 3.203796 3.449721 2.848188 2.777679 3.958996 22 H 4.282557 4.498931 3.897662 3.757358 4.914170 23 H 3.332854 3.429511 2.805140 2.337539 4.026544 6 7 8 9 10 6 O 0.000000 7 C 1.422269 0.000000 8 H 2.075479 1.102983 0.000000 9 H 2.066984 1.095725 1.802188 0.000000 10 C 3.592134 3.637532 4.719394 3.544571 0.000000 11 C 3.873538 3.899157 4.866641 4.144017 1.383216 12 C 2.954602 3.898573 4.866097 4.143412 2.402049 13 C 3.108563 3.637253 4.719151 3.544240 1.411298 14 H 4.057093 3.771243 4.816136 3.411394 1.087284 15 H 4.557227 4.281119 5.146603 4.513723 2.135403 16 H 3.088678 4.280369 5.145902 4.512908 3.385580 17 H 3.276831 3.770776 4.815721 3.410797 2.167884 18 C 3.958931 4.800944 5.703577 5.233928 2.922153 19 H 4.913955 5.797572 6.733495 6.132112 3.497169 20 H 4.026838 5.002784 5.758022 5.614740 3.845666 21 C 4.387312 4.800999 5.703587 5.234054 2.518101 22 H 5.420225 5.797859 6.733680 6.132581 3.002931 23 H 4.646707 5.002364 5.757521 5.614441 3.388125 11 12 13 14 15 11 C 0.000000 12 C 2.732645 0.000000 13 C 2.402074 1.383243 0.000000 14 H 2.146268 3.378954 2.167875 0.000000 15 H 1.088925 3.814469 3.385591 2.459005 0.000000 16 H 3.814493 1.088926 2.135416 4.270407 4.890684 17 H 3.378975 2.146313 1.087282 2.492398 4.270403 18 C 2.559741 1.514979 2.518032 4.008729 3.541623 19 H 3.280239 2.129289 3.002450 4.537857 4.222757 20 H 3.325428 2.156559 3.388222 4.925052 4.212642 21 C 1.514956 2.559770 2.922275 3.491085 2.218968 22 H 2.129321 3.280667 3.497790 3.862276 2.586053 23 H 2.156526 3.325109 3.845507 4.290846 2.505735 16 17 18 19 20 16 H 0.000000 17 H 2.459055 0.000000 18 C 2.218974 3.491024 0.000000 19 H 2.586115 3.861794 1.098700 0.000000 20 H 2.505663 4.290934 1.098356 1.746730 0.000000 21 C 3.541621 4.008852 1.557912 2.181168 2.204292 22 H 4.223122 4.538539 2.181159 2.278903 2.897042 23 H 4.212279 4.924863 2.204311 2.897425 2.344518 21 22 23 21 C 0.000000 22 H 1.098704 0.000000 23 H 1.098362 1.746711 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755972 -0.691202 -0.903422 2 1 0 0.443312 -1.343622 -1.706800 3 6 0 0.756068 0.691099 -0.903642 4 1 0 0.443219 1.343452 -1.706985 5 8 0 1.816744 1.147481 -0.130748 6 8 0 1.816886 -1.147408 -0.130627 7 6 0 2.551911 0.000080 0.276630 8 1 0 3.544729 0.000112 -0.203872 9 1 0 2.661221 0.000184 1.366890 10 6 0 -0.810834 0.705931 1.470513 11 6 0 -1.100008 1.366366 0.290052 12 6 0 -1.099355 -1.366279 0.290453 13 6 0 -0.810528 -0.705367 1.470765 14 1 0 -0.372339 1.246717 2.305653 15 1 0 -0.961942 2.445395 0.241133 16 1 0 -0.960998 -2.445289 0.241932 17 1 0 -0.371807 -1.245680 2.306090 18 6 0 -2.083472 -0.779273 -0.700556 19 1 0 -3.087471 -1.139746 -0.437521 20 1 0 -1.888392 -1.172878 -1.707236 21 6 0 -2.083557 0.778639 -0.701058 22 1 0 -3.087753 1.139157 -0.438820 23 1 0 -1.887997 1.171640 -1.707887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398938 0.9975121 0.9284273 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5638864447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000521 -0.000038 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423471 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 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 0.000108409 0.000041024 -0.000595114 2 1 0.000194686 -0.000017411 0.000082857 3 6 0.000133907 -0.000039411 -0.000582295 4 1 0.000192180 0.000017817 0.000079774 5 8 -0.000187142 -0.000465444 0.000786321 6 8 -0.000168098 0.000470048 0.000787030 7 6 -0.000054888 -0.000005218 0.000165737 8 1 0.000219737 -0.000000852 -0.000313283 9 1 0.000087813 0.000000666 -0.000216872 10 6 0.000108470 -0.000185508 -0.000134278 11 6 0.000012989 -0.000053047 0.000137791 12 6 0.000025079 0.000047638 0.000145261 13 6 0.000105617 0.000188144 -0.000140549 14 1 -0.000132734 0.000004019 -0.000061291 15 1 -0.000033987 0.000012263 -0.000011244 16 1 -0.000037408 -0.000012987 -0.000012956 17 1 -0.000134852 -0.000004598 -0.000062134 18 6 -0.000209712 -0.000070152 -0.000066200 19 1 -0.000005293 0.000023746 0.000032896 20 1 -0.000008439 -0.000021131 0.000005182 21 6 -0.000202352 0.000072929 -0.000066305 22 1 -0.000006307 -0.000024090 0.000033336 23 1 -0.000007673 0.000021556 0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787030 RMS 0.000212530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441951 RMS 0.000106326 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23391 0.25509 0.25892 0.25957 0.28656 Eigenvalues --- 0.29609 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56174 0.56173 0.17480 -0.17474 -0.15236 D10 R2 D42 D63 D53 1 0.15234 -0.12435 -0.11767 0.11765 0.11198 RFO step: Lambda0=5.509857667D-09 Lambda=-4.49067671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05899995 RMS(Int)= 0.03244669 Iteration 2 RMS(Cart)= 0.04393552 RMS(Int)= 0.00454044 Iteration 3 RMS(Cart)= 0.00268579 RMS(Int)= 0.00385748 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00385748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 -0.00001 0.00000 0.00120 0.00120 2.04422 R2 2.61217 0.00020 0.00000 0.00169 0.00118 2.61335 R3 2.62589 0.00043 0.00000 0.00657 0.00678 2.63266 R4 4.36003 -0.00028 0.00000 -0.01632 -0.01671 4.34332 R5 2.04300 -0.00001 0.00000 0.00138 0.00138 2.04438 R6 2.62576 0.00044 0.00000 0.00768 0.00798 2.63373 R7 4.36110 -0.00028 0.00000 -0.02445 -0.02483 4.33627 R8 2.68777 0.00007 0.00000 -0.00527 -0.00587 2.68190 R9 2.68770 0.00007 0.00000 -0.00462 -0.00530 2.68240 R10 2.08434 -0.00005 0.00000 0.00944 0.00944 2.09377 R11 2.07062 -0.00023 0.00000 -0.00720 -0.00720 2.06342 R12 2.61390 -0.00015 0.00000 -0.00095 -0.00142 2.61248 R13 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R14 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R15 2.05777 -0.00001 0.00000 0.00015 0.00015 2.05792 R16 2.86285 -0.00010 0.00000 -0.00064 0.00025 2.86310 R17 2.61395 -0.00016 0.00000 -0.00144 -0.00190 2.61205 R18 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 R19 2.86290 -0.00010 0.00000 -0.00098 -0.00010 2.86279 R20 2.05467 0.00001 0.00000 -0.00082 -0.00082 2.05384 R21 2.07624 0.00001 0.00000 0.00017 0.00017 2.07641 R22 2.07559 -0.00001 0.00000 0.00020 0.00020 2.07579 R23 2.94403 0.00002 0.00000 -0.00048 0.00180 2.94583 R24 2.07625 0.00001 0.00000 0.00009 0.00009 2.07634 R25 2.07560 -0.00001 0.00000 0.00016 0.00016 2.07576 A1 2.21851 -0.00001 0.00000 0.00456 0.00594 2.22445 A2 2.02189 0.00006 0.00000 0.01868 0.02220 2.04409 A3 1.54618 -0.00002 0.00000 -0.00338 -0.00386 1.54233 A4 1.90535 0.00006 0.00000 -0.00490 -0.01193 1.89341 A5 1.86788 0.00001 0.00000 -0.00005 0.00023 1.86811 A6 1.80299 -0.00019 0.00000 -0.03064 -0.02625 1.77674 A7 2.21869 -0.00001 0.00000 0.00305 0.00446 2.22315 A8 1.90542 0.00005 0.00000 -0.00563 -0.01257 1.89285 A9 1.86760 0.00001 0.00000 0.00204 0.00229 1.86989 A10 2.02198 0.00006 0.00000 0.01785 0.02142 2.04340 A11 1.54585 -0.00002 0.00000 -0.00059 -0.00109 1.54476 A12 1.80300 -0.00019 0.00000 -0.03020 -0.02577 1.77723 A13 1.86389 -0.00027 0.00000 -0.01849 -0.04420 1.81969 A14 1.86391 -0.00027 0.00000 -0.01868 -0.04457 1.81934 A15 1.87729 0.00041 0.00000 -0.00742 -0.02877 1.84853 A16 1.91820 -0.00017 0.00000 0.00553 0.01003 1.92823 A17 1.91397 -0.00014 0.00000 -0.00566 0.00032 1.91429 A18 1.91820 -0.00017 0.00000 0.00553 0.01003 1.92823 A19 1.91404 -0.00014 0.00000 -0.00628 -0.00031 1.91374 A20 1.92162 0.00022 0.00000 0.00790 0.00759 1.92921 A21 2.06879 0.00001 0.00000 -0.00036 0.00027 2.06905 A22 2.09710 -0.00003 0.00000 0.00003 -0.00026 2.09684 A23 2.09111 0.00001 0.00000 -0.00045 -0.00087 2.09024 A24 1.70478 -0.00004 0.00000 -0.01040 -0.00960 1.69518 A25 1.73628 0.00000 0.00000 0.00073 0.00100 1.73729 A26 1.64110 -0.00005 0.00000 0.00692 0.00569 1.64679 A27 2.07711 0.00001 0.00000 -0.00090 -0.00161 2.07550 A28 2.10460 -0.00001 0.00000 0.00267 0.00233 2.10693 A29 2.02345 0.00004 0.00000 -0.00042 0.00068 2.02412 A30 1.70503 -0.00004 0.00000 -0.01229 -0.01149 1.69354 A31 1.73625 0.00000 0.00000 0.00065 0.00093 1.73718 A32 1.64136 -0.00005 0.00000 0.00534 0.00410 1.64546 A33 2.07709 0.00001 0.00000 -0.00063 -0.00135 2.07574 A34 2.10445 -0.00001 0.00000 0.00361 0.00326 2.10771 A35 2.02342 0.00003 0.00000 -0.00013 0.00097 2.02439 A36 2.06872 0.00002 0.00000 0.00015 0.00078 2.06950 A37 2.09112 0.00001 0.00000 -0.00060 -0.00101 2.09011 A38 2.09714 -0.00003 0.00000 -0.00018 -0.00047 2.09667 A39 1.88585 -0.00004 0.00000 0.00086 0.00095 1.88680 A40 1.92337 0.00000 0.00000 -0.00111 -0.00103 1.92235 A41 1.96895 0.00003 0.00000 -0.00016 -0.00045 1.96850 A42 1.83812 0.00001 0.00000 -0.00014 -0.00018 1.83794 A43 1.90511 0.00000 0.00000 0.00072 0.00063 1.90574 A44 1.93700 -0.00001 0.00000 -0.00011 0.00014 1.93714 A45 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A46 1.88592 -0.00004 0.00000 0.00058 0.00067 1.88659 A47 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A48 1.90509 0.00000 0.00000 0.00088 0.00079 1.90588 A49 1.93702 -0.00001 0.00000 -0.00025 0.00001 1.93703 A50 1.83808 0.00001 0.00000 0.00012 0.00007 1.83816 D1 0.00040 0.00000 0.00000 -0.00368 -0.00367 -0.00327 D2 -2.57163 -0.00021 0.00000 -0.03785 -0.03533 -2.60696 D3 1.77130 -0.00002 0.00000 -0.00135 -0.00112 1.77018 D4 2.57174 0.00021 0.00000 0.03645 0.03397 2.60571 D5 -0.00028 0.00000 0.00000 0.00228 0.00230 0.00202 D6 -1.94054 0.00019 0.00000 0.03878 0.03652 -1.90402 D7 -1.77109 0.00002 0.00000 -0.00124 -0.00147 -1.77256 D8 1.94007 -0.00019 0.00000 -0.03541 -0.03313 1.90694 D9 -0.00019 0.00000 0.00000 0.00109 0.00109 0.00089 D10 2.56684 0.00009 0.00000 -0.20582 -0.20443 2.36242 D11 -0.07597 -0.00007 0.00000 -0.23685 -0.23319 -0.30916 D12 -2.05900 -0.00001 0.00000 -0.21999 -0.21659 -2.27559 D13 3.04508 0.00002 0.00000 -0.00943 -0.00961 3.03548 D14 0.92900 0.00002 0.00000 -0.00553 -0.00529 0.92371 D15 -1.11562 0.00000 0.00000 -0.00670 -0.00737 -1.12299 D16 -0.99388 0.00000 0.00000 -0.00583 -0.00465 -0.99854 D17 -3.10997 0.00001 0.00000 -0.00193 -0.00033 -3.11030 D18 1.12860 -0.00002 0.00000 -0.00310 -0.00241 1.12618 D19 1.01615 -0.00002 0.00000 -0.02511 -0.02935 0.98680 D20 -1.09994 -0.00001 0.00000 -0.02122 -0.02503 -1.12497 D21 3.13863 -0.00004 0.00000 -0.02239 -0.02711 3.11152 D22 0.07642 0.00007 0.00000 0.23325 0.22964 0.30606 D23 -2.56703 -0.00009 0.00000 0.20768 0.20640 -2.36063 D24 2.05917 0.00001 0.00000 0.21868 0.21533 2.27450 D25 0.99422 0.00000 0.00000 0.00395 0.00277 0.99699 D26 3.11026 0.00000 0.00000 0.00032 -0.00129 3.10897 D27 -1.12833 0.00002 0.00000 0.00155 0.00087 -1.12747 D28 -3.04475 -0.00002 0.00000 0.00742 0.00762 -3.03713 D29 -0.92870 -0.00002 0.00000 0.00378 0.00356 -0.92515 D30 1.11589 0.00000 0.00000 0.00502 0.00571 1.12160 D31 -1.01579 0.00002 0.00000 0.02301 0.02721 -0.98858 D32 1.10025 0.00002 0.00000 0.01937 0.02315 1.12341 D33 -3.13834 0.00004 0.00000 0.02061 0.02531 -3.11303 D34 -0.12207 -0.00014 0.00000 -0.37638 -0.37427 -0.49633 D35 1.96585 -0.00021 0.00000 -0.37099 -0.37375 1.59211 D36 -2.20259 -0.00014 0.00000 -0.36130 -0.35760 -2.56019 D37 0.12190 0.00015 0.00000 0.37773 0.37561 0.49751 D38 -1.96602 0.00021 0.00000 0.37234 0.37509 -1.59093 D39 2.20237 0.00014 0.00000 0.36305 0.35936 2.56173 D40 -1.14895 -0.00001 0.00000 -0.00645 -0.00533 -1.15428 D41 -2.98776 0.00002 0.00000 -0.00068 -0.00021 -2.98797 D42 0.58456 -0.00009 0.00000 -0.00408 -0.00403 0.58054 D43 1.74837 -0.00005 0.00000 -0.01010 -0.00937 1.73900 D44 -0.09044 -0.00003 0.00000 -0.00432 -0.00425 -0.09469 D45 -2.80130 -0.00013 0.00000 -0.00773 -0.00807 -2.80937 D46 0.00007 0.00000 0.00000 -0.00083 -0.00083 -0.00077 D47 2.89819 -0.00005 0.00000 -0.00368 -0.00405 2.89413 D48 -2.89812 0.00005 0.00000 0.00274 0.00311 -2.89501 D49 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D50 1.21568 0.00000 0.00000 -0.00471 -0.00435 1.21132 D51 -2.95979 -0.00001 0.00000 -0.00330 -0.00318 -2.96298 D52 -0.96003 -0.00001 0.00000 -0.00342 -0.00326 -0.96329 D53 -0.55359 0.00008 0.00000 0.00275 0.00299 -0.55060 D54 1.55412 0.00007 0.00000 0.00415 0.00416 1.55828 D55 -2.72929 0.00007 0.00000 0.00404 0.00408 -2.72521 D56 3.00612 -0.00002 0.00000 -0.00041 -0.00017 3.00595 D57 -1.16935 -0.00003 0.00000 0.00100 0.00101 -1.16835 D58 0.83041 -0.00003 0.00000 0.00088 0.00093 0.83134 D59 1.14903 0.00001 0.00000 0.00614 0.00501 1.15404 D60 -1.74822 0.00005 0.00000 0.00905 0.00832 -1.73991 D61 2.98795 -0.00002 0.00000 -0.00080 -0.00127 2.98668 D62 0.09069 0.00003 0.00000 0.00211 0.00204 0.09273 D63 -0.58491 0.00009 0.00000 0.00660 0.00656 -0.57835 D64 2.80102 0.00013 0.00000 0.00952 0.00987 2.81089 D65 2.96021 0.00001 0.00000 0.00185 0.00174 2.96195 D66 0.96042 0.00001 0.00000 0.00213 0.00197 0.96239 D67 -1.21528 -0.00001 0.00000 0.00324 0.00290 -1.21238 D68 -1.55328 -0.00007 0.00000 -0.00863 -0.00864 -1.56192 D69 2.73012 -0.00007 0.00000 -0.00836 -0.00841 2.72171 D70 0.55442 -0.00008 0.00000 -0.00725 -0.00748 0.54693 D71 1.16968 0.00003 0.00000 -0.00160 -0.00161 1.16808 D72 -0.83011 0.00003 0.00000 -0.00132 -0.00137 -0.83148 D73 -3.00581 0.00002 0.00000 -0.00021 -0.00045 -3.00626 D74 -0.00050 0.00000 0.00000 0.00257 0.00257 0.00207 D75 -2.09723 0.00003 0.00000 0.00134 0.00147 -2.09576 D76 2.16772 0.00002 0.00000 0.00081 0.00091 2.16862 D77 2.09617 -0.00003 0.00000 0.00405 0.00392 2.10009 D78 -0.00057 0.00000 0.00000 0.00282 0.00282 0.00225 D79 -2.01880 -0.00001 0.00000 0.00229 0.00225 -2.01655 D80 -2.16873 -0.00002 0.00000 0.00424 0.00415 -2.16459 D81 2.01772 0.00001 0.00000 0.00300 0.00305 2.02076 D82 -0.00052 0.00000 0.00000 0.00248 0.00248 0.00196 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.684167 0.001800 NO RMS Displacement 0.100179 0.001200 NO Predicted change in Energy=-4.763649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726381 0.691365 -0.820924 2 1 0 -0.415999 1.349313 -1.621525 3 6 0 -0.725091 -0.691559 -0.820664 4 1 0 -0.415768 -1.348160 -1.622892 5 8 0 -1.764539 -1.133510 -0.004171 6 8 0 -1.764384 1.132249 -0.002986 7 6 0 -2.608876 -0.000810 0.130784 8 1 0 -3.386100 -0.000392 -0.658860 9 1 0 -3.068937 -0.000983 1.121050 10 6 0 0.822154 -0.704756 1.539343 11 6 0 1.121698 -1.365752 0.362665 12 6 0 1.124225 1.366630 0.363075 13 6 0 0.823058 0.705845 1.539187 14 1 0 0.372015 -1.243877 2.368753 15 1 0 0.982723 -2.444787 0.314753 16 1 0 0.985478 2.445657 0.314653 17 1 0 0.373481 1.245614 2.368502 18 6 0 2.111028 0.779208 -0.624931 19 1 0 3.114605 1.140405 -0.360916 20 1 0 1.917121 1.172147 -1.632214 21 6 0 2.110817 -0.779656 -0.624059 22 1 0 3.113615 -1.140969 -0.357406 23 1 0 1.918774 -1.173545 -1.631310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081755 0.000000 3 C 1.382925 2.214063 0.000000 4 H 2.213436 2.697474 1.081839 0.000000 5 O 2.252782 3.255580 1.393712 2.117904 0.000000 6 O 1.393145 2.117764 2.252778 3.255041 2.265759 7 C 2.220055 3.114824 2.220594 3.114555 1.419199 8 H 2.752980 3.401459 2.754063 3.401280 2.083755 9 H 3.120605 4.047603 3.121020 4.047643 2.061600 10 C 3.149282 3.967784 2.822016 3.456320 3.042572 11 C 3.007991 3.697715 2.294653 2.511284 2.918711 12 C 2.298386 2.512216 3.009543 3.699423 3.838037 13 C 2.823313 3.455345 3.149349 3.968926 3.529991 14 H 3.889174 4.823683 3.417759 4.069977 3.194966 15 H 3.747833 4.483391 2.698075 2.629228 3.060819 16 H 2.701396 2.629619 3.749283 4.484487 4.524896 17 H 3.418966 4.068703 3.889766 4.825122 3.982579 18 C 2.845526 2.775623 3.200787 3.450554 4.366217 19 H 3.894409 3.754723 4.279103 4.499897 5.394813 20 H 2.806679 2.339861 3.333661 3.434299 4.639095 21 C 3.201929 3.451412 2.844079 2.775698 3.940540 22 H 4.279938 4.500853 3.892587 3.755120 4.890932 23 H 3.336385 3.437452 2.807041 2.341079 4.026908 6 7 8 9 10 6 O 0.000000 7 C 1.419466 0.000000 8 H 2.083988 1.107977 0.000000 9 H 2.061438 1.091917 1.807948 0.000000 10 C 3.527542 3.775123 4.799753 3.976287 0.000000 11 C 3.834473 3.979199 4.819540 4.472043 1.382466 12 C 2.921130 3.982449 4.822461 4.475209 2.401144 13 C 3.042199 3.776392 4.800749 3.977696 1.410602 14 H 3.979362 3.929304 4.983585 3.865449 1.086830 15 H 4.521366 4.348155 5.099961 4.799817 2.133801 16 H 3.063932 4.351827 5.103095 4.803603 3.384028 17 H 3.194883 3.931337 4.985168 3.867865 2.166277 18 C 3.940847 4.843246 5.552237 5.521701 2.923598 19 H 4.892108 5.856824 6.606766 6.460277 3.502989 20 H 4.026097 4.996863 5.517827 5.815279 3.844541 21 C 4.365581 4.842716 5.551987 5.521013 2.519240 22 H 5.393330 5.855356 6.605913 6.458277 3.006448 23 H 4.640451 4.997990 5.519387 5.816154 3.387533 11 12 13 14 15 11 C 0.000000 12 C 2.732383 0.000000 13 C 2.401021 1.382237 0.000000 14 H 2.145057 3.376879 2.166341 0.000000 15 H 1.089003 3.814349 3.383964 2.456434 0.000000 16 H 3.814145 1.088989 2.133732 4.267122 4.890445 17 H 3.376750 2.144761 1.086846 2.489491 4.267097 18 C 2.560268 1.514925 2.519456 4.009886 3.542629 19 H 3.282692 2.130012 3.008392 4.545074 4.225524 20 H 3.324631 2.155849 3.387063 4.922628 4.212600 21 C 1.515087 2.560144 2.923127 3.492257 2.219600 22 H 2.129967 3.280978 3.500634 3.867674 2.586975 23 H 2.155971 3.325863 3.845095 4.289280 2.505875 16 17 18 19 20 16 H 0.000000 17 H 2.456205 0.000000 18 C 2.219625 3.492456 0.000000 19 H 2.587134 3.869697 1.098788 0.000000 20 H 2.506008 4.288817 1.098463 1.746762 0.000000 21 C 3.542628 4.009424 1.558864 2.182537 2.205319 22 H 4.224277 4.542542 2.182620 2.281377 2.899525 23 H 4.213839 4.923288 2.205222 2.897978 2.345693 21 22 23 21 C 0.000000 22 H 1.098751 0.000000 23 H 1.098446 1.746865 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764099 -0.690863 -0.864049 2 1 0 0.470778 -1.347773 -1.671901 3 6 0 0.763480 0.692061 -0.862285 4 1 0 0.471896 1.349700 -1.670285 5 8 0 1.785248 1.132583 -0.023020 6 8 0 1.783959 -1.133176 -0.024348 7 6 0 2.625916 -0.000697 0.128904 8 1 0 3.420030 -0.000648 -0.643752 9 1 0 3.064457 -0.001847 1.128885 10 6 0 -0.834423 0.703464 1.463731 11 6 0 -1.108133 1.365903 0.281585 12 6 0 -1.112004 -1.366476 0.278913 13 6 0 -0.836013 -0.707136 1.461993 14 1 0 -0.402058 1.241443 2.303276 15 1 0 -0.967626 2.444918 0.237884 16 1 0 -0.972771 -2.445521 0.232308 17 1 0 -0.404736 -1.248044 2.300237 18 6 0 -2.076927 -0.777465 -0.729546 19 1 0 -3.086154 -1.138436 -0.487691 20 1 0 -1.861478 -1.169399 -1.732836 21 6 0 -2.075972 0.781397 -0.726943 22 1 0 -3.084124 1.142932 -0.481633 23 1 0 -1.862004 1.176292 -1.729370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9695493 0.9967627 0.9246048 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6344044556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000687 0.000901 0.000266 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489955772 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 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 0.002736479 0.001526896 -0.000511562 2 1 -0.000053987 0.000010478 -0.000070698 3 6 0.002436147 -0.001535151 -0.000587344 4 1 -0.000028893 -0.000023510 -0.000040926 5 8 -0.004543704 -0.001904423 -0.001629245 6 8 -0.004781264 0.001873368 -0.001645126 7 6 0.001615842 0.000051244 0.003222905 8 1 0.002250331 0.000016487 0.000278658 9 1 0.000703554 -0.000022597 0.000662107 10 6 0.000232092 -0.000160243 0.000305164 11 6 -0.000013826 -0.000210302 -0.000197094 12 6 -0.000089899 0.000242498 -0.000275917 13 6 0.000251051 0.000136311 0.000388149 14 1 -0.000144022 0.000010830 -0.000042669 15 1 0.000100150 0.000021719 -0.000095427 16 1 0.000132007 -0.000014543 -0.000077854 17 1 -0.000132405 -0.000008349 -0.000039422 18 6 -0.000163672 -0.000444923 0.000000726 19 1 -0.000111316 -0.000010598 0.000084073 20 1 -0.000031292 -0.000121886 0.000094321 21 6 -0.000233129 0.000433175 -0.000000396 22 1 -0.000103822 0.000013023 0.000087638 23 1 -0.000026420 0.000120495 0.000089939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781264 RMS 0.001173856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413942 RMS 0.000550521 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 --- -0.03889 0.00021 0.00190 0.00284 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22677 0.25206 0.25517 0.25889 0.28341 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36920 0.38790 0.39041 Eigenvalues --- 0.41434 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.56197 0.56175 -0.17493 0.17491 -0.15537 D10 R2 D42 D63 D53 1 0.15517 -0.12355 -0.11777 0.11776 0.11204 RFO step: Lambda0=9.444487878D-06 Lambda=-1.67132151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05524571 RMS(Int)= 0.00369405 Iteration 2 RMS(Cart)= 0.00444352 RMS(Int)= 0.00122523 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00122522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04422 0.00004 0.00000 -0.00073 -0.00073 2.04348 R2 2.61335 0.00202 0.00000 0.00145 0.00125 2.61460 R3 2.63266 0.00241 0.00000 0.00150 0.00154 2.63421 R4 4.34332 -0.00020 0.00000 0.00983 0.00972 4.35304 R5 2.04438 0.00004 0.00000 -0.00087 -0.00087 2.04351 R6 2.63373 0.00228 0.00000 0.00039 0.00047 2.63421 R7 4.33627 -0.00021 0.00000 0.01562 0.01551 4.35178 R8 2.68190 -0.00041 0.00000 0.00311 0.00297 2.68487 R9 2.68240 -0.00049 0.00000 0.00253 0.00236 2.68476 R10 2.09377 -0.00178 0.00000 -0.00755 -0.00755 2.08622 R11 2.06342 0.00030 0.00000 0.00359 0.00359 2.06701 R12 2.61248 0.00040 0.00000 0.00068 0.00051 2.61299 R13 2.66565 0.00053 0.00000 0.00265 0.00230 2.66795 R14 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R15 2.05792 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R16 2.86310 -0.00021 0.00000 -0.00133 -0.00104 2.86206 R17 2.61205 0.00045 0.00000 0.00109 0.00092 2.61297 R18 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R19 2.86279 -0.00019 0.00000 -0.00104 -0.00075 2.86204 R20 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R21 2.07641 -0.00008 0.00000 -0.00012 -0.00012 2.07629 R22 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R23 2.94583 -0.00023 0.00000 -0.00339 -0.00265 2.94318 R24 2.07634 -0.00008 0.00000 -0.00004 -0.00004 2.07630 R25 2.07576 -0.00012 0.00000 -0.00033 -0.00033 2.07544 A1 2.22445 -0.00022 0.00000 -0.00385 -0.00335 2.22110 A2 2.04409 0.00009 0.00000 -0.01396 -0.01279 2.03130 A3 1.54233 0.00031 0.00000 0.00352 0.00331 1.54564 A4 1.89341 -0.00010 0.00000 0.01037 0.00812 1.90154 A5 1.86811 -0.00011 0.00000 -0.00010 -0.00001 1.86810 A6 1.77674 0.00026 0.00000 0.00978 0.01113 1.78788 A7 2.22315 -0.00021 0.00000 -0.00278 -0.00227 2.22088 A8 1.89285 -0.00006 0.00000 0.01094 0.00873 1.90158 A9 1.86989 -0.00012 0.00000 -0.00164 -0.00156 1.86833 A10 2.04340 0.00008 0.00000 -0.01333 -0.01215 2.03125 A11 1.54476 0.00030 0.00000 0.00158 0.00137 1.54613 A12 1.77723 0.00022 0.00000 0.00890 0.01028 1.78751 A13 1.81969 -0.00056 0.00000 0.03707 0.02879 1.84848 A14 1.81934 -0.00056 0.00000 0.03755 0.02919 1.84853 A15 1.84853 0.00236 0.00000 0.03141 0.02474 1.87327 A16 1.92823 -0.00162 0.00000 -0.01547 -0.01383 1.91440 A17 1.91429 -0.00014 0.00000 -0.00142 0.00018 1.91447 A18 1.92823 -0.00164 0.00000 -0.01556 -0.01391 1.91432 A19 1.91374 -0.00012 0.00000 -0.00076 0.00084 1.91458 A20 1.92921 0.00119 0.00000 0.00283 0.00268 1.93189 A21 2.06905 0.00002 0.00000 -0.00020 0.00001 2.06906 A22 2.09684 -0.00002 0.00000 -0.00013 -0.00023 2.09661 A23 2.09024 0.00000 0.00000 -0.00001 -0.00014 2.09010 A24 1.69518 0.00019 0.00000 0.00363 0.00391 1.69909 A25 1.73729 -0.00007 0.00000 -0.00138 -0.00130 1.73599 A26 1.64679 -0.00013 0.00000 -0.00312 -0.00353 1.64326 A27 2.07550 0.00012 0.00000 0.00234 0.00210 2.07760 A28 2.10693 -0.00025 0.00000 -0.00109 -0.00119 2.10574 A29 2.02412 0.00012 0.00000 -0.00099 -0.00063 2.02349 A30 1.69354 0.00019 0.00000 0.00493 0.00521 1.69875 A31 1.73718 -0.00005 0.00000 -0.00110 -0.00102 1.73617 A32 1.64546 -0.00013 0.00000 -0.00234 -0.00275 1.64270 A33 2.07574 0.00012 0.00000 0.00214 0.00190 2.07763 A34 2.10771 -0.00026 0.00000 -0.00157 -0.00167 2.10604 A35 2.02439 0.00012 0.00000 -0.00130 -0.00094 2.02346 A36 2.06950 0.00000 0.00000 -0.00058 -0.00037 2.06913 A37 2.09011 0.00001 0.00000 0.00013 -0.00001 2.09011 A38 2.09667 -0.00001 0.00000 -0.00002 -0.00012 2.09655 A39 1.88680 -0.00014 0.00000 -0.00119 -0.00116 1.88564 A40 1.92235 -0.00004 0.00000 0.00044 0.00047 1.92281 A41 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A42 1.83794 0.00008 0.00000 0.00031 0.00029 1.83823 A43 1.90574 -0.00007 0.00000 -0.00018 -0.00021 1.90553 A44 1.93714 -0.00009 0.00000 -0.00059 -0.00050 1.93664 A45 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A46 1.88659 -0.00015 0.00000 -0.00115 -0.00112 1.88547 A47 1.92234 -0.00004 0.00000 0.00057 0.00060 1.92293 A48 1.90588 -0.00008 0.00000 -0.00034 -0.00037 1.90552 A49 1.93703 -0.00010 0.00000 -0.00051 -0.00042 1.93661 A50 1.83816 0.00009 0.00000 0.00017 0.00016 1.83831 D1 -0.00327 0.00002 0.00000 0.00293 0.00293 -0.00034 D2 -2.60696 0.00039 0.00000 0.01662 0.01735 -2.58961 D3 1.77018 0.00022 0.00000 0.00236 0.00239 1.77257 D4 2.60571 -0.00041 0.00000 -0.01561 -0.01633 2.58939 D5 0.00202 -0.00004 0.00000 -0.00192 -0.00191 0.00011 D6 -1.90402 -0.00020 0.00000 -0.01618 -0.01687 -1.92089 D7 -1.77256 -0.00020 0.00000 0.00008 0.00006 -1.77250 D8 1.90694 0.00017 0.00000 0.01377 0.01448 1.92141 D9 0.00089 0.00000 0.00000 -0.00049 -0.00049 0.00040 D10 2.36242 0.00087 0.00000 0.11271 0.11295 2.47537 D11 -0.30916 0.00135 0.00000 0.12655 0.12748 -0.18168 D12 -2.27559 0.00139 0.00000 0.11847 0.11932 -2.15627 D13 3.03548 0.00020 0.00000 0.00444 0.00435 3.03982 D14 0.92371 0.00003 0.00000 0.00115 0.00120 0.92492 D15 -1.12299 -0.00006 0.00000 0.00320 0.00296 -1.12003 D16 -0.99854 0.00006 0.00000 0.00162 0.00200 -0.99654 D17 -3.11030 -0.00011 0.00000 -0.00168 -0.00114 -3.11144 D18 1.12618 -0.00020 0.00000 0.00038 0.00062 1.12680 D19 0.98680 0.00002 0.00000 0.01723 0.01583 1.00262 D20 -1.12497 -0.00015 0.00000 0.01393 0.01268 -1.11228 D21 3.11152 -0.00024 0.00000 0.01599 0.01444 3.12596 D22 0.30606 -0.00130 0.00000 -0.12367 -0.12457 0.18149 D23 -2.36063 -0.00088 0.00000 -0.11428 -0.11447 -2.47510 D24 2.27450 -0.00136 0.00000 -0.11748 -0.11831 2.15618 D25 0.99699 -0.00005 0.00000 -0.00075 -0.00113 0.99586 D26 3.10897 0.00011 0.00000 0.00234 0.00180 3.11078 D27 -1.12747 0.00020 0.00000 0.00037 0.00013 -1.12733 D28 -3.03713 -0.00019 0.00000 -0.00348 -0.00337 -3.04051 D29 -0.92515 -0.00003 0.00000 -0.00039 -0.00044 -0.92559 D30 1.12160 0.00006 0.00000 -0.00236 -0.00211 1.11948 D31 -0.98858 -0.00003 0.00000 -0.01609 -0.01470 -1.00328 D32 1.12341 0.00013 0.00000 -0.01300 -0.01177 1.11164 D33 -3.11303 0.00022 0.00000 -0.01497 -0.01344 -3.12647 D34 -0.49633 0.00139 0.00000 0.20366 0.20395 -0.29239 D35 1.59211 -0.00005 0.00000 0.19527 0.19424 1.78635 D36 -2.56019 0.00029 0.00000 0.18772 0.18872 -2.37147 D37 0.49751 -0.00142 0.00000 -0.20475 -0.20505 0.29246 D38 -1.59093 0.00001 0.00000 -0.19642 -0.19539 -1.78632 D39 2.56173 -0.00033 0.00000 -0.18927 -0.19026 2.37147 D40 -1.15428 -0.00002 0.00000 0.00158 0.00194 -1.15234 D41 -2.98797 -0.00009 0.00000 0.00035 0.00050 -2.98746 D42 0.58054 -0.00011 0.00000 -0.00009 -0.00007 0.58046 D43 1.73900 -0.00003 0.00000 0.00007 0.00030 1.73930 D44 -0.09469 -0.00010 0.00000 -0.00116 -0.00114 -0.09583 D45 -2.80937 -0.00012 0.00000 -0.00161 -0.00172 -2.81109 D46 -0.00077 0.00001 0.00000 0.00083 0.00083 0.00006 D47 2.89413 -0.00001 0.00000 -0.00131 -0.00143 2.89270 D48 -2.89501 0.00002 0.00000 0.00236 0.00248 -2.89253 D49 -0.00011 0.00000 0.00000 0.00022 0.00022 0.00011 D50 1.21132 0.00013 0.00000 0.00192 0.00205 1.21337 D51 -2.96298 0.00010 0.00000 0.00144 0.00148 -2.96149 D52 -0.96329 0.00010 0.00000 0.00130 0.00136 -0.96192 D53 -0.55060 0.00003 0.00000 -0.00022 -0.00015 -0.55075 D54 1.55828 0.00000 0.00000 -0.00070 -0.00071 1.55757 D55 -2.72521 0.00000 0.00000 -0.00084 -0.00083 -2.72604 D56 3.00595 0.00001 0.00000 -0.00143 -0.00135 3.00460 D57 -1.16835 -0.00002 0.00000 -0.00192 -0.00192 -1.17027 D58 0.83134 -0.00002 0.00000 -0.00205 -0.00204 0.82931 D59 1.15404 0.00000 0.00000 -0.00161 -0.00198 1.15206 D60 -1.73991 0.00002 0.00000 0.00051 0.00027 -1.73963 D61 2.98668 0.00009 0.00000 0.00067 0.00052 2.98720 D62 0.09273 0.00011 0.00000 0.00280 0.00277 0.09550 D63 -0.57835 0.00009 0.00000 -0.00156 -0.00158 -0.57994 D64 2.81089 0.00011 0.00000 0.00056 0.00067 2.81155 D65 2.96195 -0.00009 0.00000 -0.00174 -0.00179 2.96016 D66 0.96239 -0.00009 0.00000 -0.00168 -0.00174 0.96066 D67 -1.21238 -0.00012 0.00000 -0.00207 -0.00219 -1.21458 D68 -1.56192 0.00000 0.00000 0.00233 0.00233 -1.55959 D69 2.72171 0.00000 0.00000 0.00239 0.00238 2.72409 D70 0.54693 -0.00003 0.00000 0.00200 0.00192 0.54886 D71 1.16808 0.00001 0.00000 0.00096 0.00095 1.16903 D72 -0.83148 0.00001 0.00000 0.00102 0.00100 -0.83048 D73 -3.00626 -0.00002 0.00000 0.00063 0.00055 -3.00571 D74 0.00207 0.00000 0.00000 -0.00088 -0.00088 0.00120 D75 -2.09576 0.00007 0.00000 0.00007 0.00011 -2.09565 D76 2.16862 0.00006 0.00000 0.00035 0.00038 2.16900 D77 2.10009 -0.00007 0.00000 -0.00178 -0.00182 2.09826 D78 0.00225 0.00000 0.00000 -0.00084 -0.00084 0.00141 D79 -2.01655 0.00000 0.00000 -0.00055 -0.00057 -2.01712 D80 -2.16459 -0.00006 0.00000 -0.00185 -0.00188 -2.16646 D81 2.02076 0.00001 0.00000 -0.00090 -0.00089 2.01987 D82 0.00196 0.00000 0.00000 -0.00062 -0.00062 0.00134 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.360858 0.001800 NO RMS Displacement 0.055159 0.001200 NO Predicted change in Energy=-1.098736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716969 0.691901 -0.871896 2 1 0 -0.388570 1.346675 -1.667369 3 6 0 -0.716814 -0.691688 -0.871976 4 1 0 -0.388477 -1.346113 -1.667781 5 8 0 -1.784211 -1.144591 -0.098234 6 8 0 -1.784393 1.144417 -0.097968 7 6 0 -2.580732 -0.000147 0.174517 8 1 0 -3.468661 -0.000081 -0.481496 9 1 0 -2.877979 -0.000356 1.227170 10 6 0 0.786485 -0.705683 1.530069 11 6 0 1.108601 -1.366675 0.359049 12 6 0 1.109451 1.366842 0.358914 13 6 0 0.786970 0.706135 1.529983 14 1 0 0.319322 -1.244965 2.350242 15 1 0 0.971217 -2.445571 0.306162 16 1 0 0.972562 2.445794 0.305857 17 1 0 0.320271 1.245844 2.350139 18 6 0 2.115738 0.778467 -0.608037 19 1 0 3.113350 1.139667 -0.322546 20 1 0 1.943410 1.170851 -1.619259 21 6 0 2.115912 -0.778996 -0.607273 22 1 0 3.113205 -1.139681 -0.320017 23 1 0 1.945028 -1.172369 -1.618343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081366 0.000000 3 C 1.383589 2.212536 0.000000 4 H 2.212429 2.692787 1.081380 0.000000 5 O 2.260589 3.258282 1.393963 2.110015 0.000000 6 O 1.393962 2.110035 2.260552 3.258164 2.289008 7 C 2.246669 3.164182 2.246678 3.164122 1.420770 8 H 2.864099 3.564689 2.864167 3.564633 2.072236 9 H 3.091159 4.048457 3.091114 4.048385 2.064533 10 C 3.159596 3.977001 2.833712 3.466544 3.074490 11 C 3.014244 3.702723 2.302862 2.519862 2.937141 12 C 2.303529 2.519979 3.014612 3.702891 3.858700 13 C 2.833911 3.466301 3.159854 3.977321 3.561916 14 H 3.899682 4.833105 3.429633 4.081141 3.229545 15 H 3.752535 4.486086 2.704361 2.637049 3.073837 16 H 2.705135 2.637113 3.753009 4.486227 4.544662 17 H 3.429902 4.080808 3.900205 4.833657 4.017158 18 C 2.846286 2.777878 3.202245 3.450795 4.378088 19 H 3.895333 3.756973 4.280875 4.500172 5.408720 20 H 2.804560 2.339093 3.332307 3.431494 4.644345 21 C 3.202933 3.451769 2.846407 2.778176 3.950158 22 H 4.281296 4.501083 3.895434 3.757773 4.902438 23 H 3.334503 3.434190 2.805979 2.340486 4.027248 6 7 8 9 10 6 O 0.000000 7 C 1.420715 0.000000 8 H 2.072131 1.103980 0.000000 9 H 2.064564 1.093817 1.807884 0.000000 10 C 3.561291 3.697763 4.759258 3.743999 0.000000 11 C 3.857962 3.938608 4.850301 4.302707 1.382736 12 C 2.938120 3.939557 4.851173 4.303801 2.402347 13 C 3.074772 3.698315 4.759746 3.744686 1.411818 14 H 4.016030 3.833231 4.890530 3.610135 1.087083 15 H 4.543646 4.314367 5.129653 4.652273 2.135248 16 H 3.075299 4.315759 5.130955 4.653938 3.386019 17 H 3.230036 3.834272 4.891472 3.611492 2.167563 18 C 3.950331 4.824465 5.639828 5.376966 2.922518 19 H 4.902892 5.828277 6.681853 6.292638 3.500257 20 H 4.026356 5.005669 5.652972 5.720111 3.844232 21 C 4.378504 4.824548 5.640034 5.376841 2.518131 22 H 5.408593 5.827866 6.681746 6.291752 3.004131 23 H 4.646248 5.007090 5.654618 5.721184 3.387110 11 12 13 14 15 11 C 0.000000 12 C 2.733518 0.000000 13 C 2.402306 1.382726 0.000000 14 H 2.145373 3.378051 2.167558 0.000000 15 H 1.088892 3.815283 3.385990 2.458593 0.000000 16 H 3.815266 1.088894 2.135262 4.269418 4.891365 17 H 3.378041 2.145326 1.087084 2.490809 4.269440 18 C 2.559534 1.514528 2.518330 4.009090 3.541202 19 H 3.281058 2.128757 3.005305 4.542781 4.223498 20 H 3.324100 2.155706 3.386892 4.922475 4.210809 21 C 1.514537 2.559512 2.922253 3.491670 2.218595 22 H 2.128637 3.280036 3.498700 3.866154 2.585645 23 H 2.155792 3.324955 3.844714 4.289271 2.504609 16 17 18 19 20 16 H 0.000000 17 H 2.458547 0.000000 18 C 2.218566 3.491840 0.000000 19 H 2.585311 3.867274 1.098726 0.000000 20 H 2.504815 4.289094 1.098286 1.746768 0.000000 21 C 3.541232 4.008814 1.557463 2.181105 2.203582 22 H 4.222523 4.541029 2.181098 2.279349 2.897414 23 H 4.211810 4.923052 2.203548 2.896477 2.343221 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098274 1.746814 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756653 -0.691868 -0.889445 2 1 0 0.451839 -1.346548 -1.694327 3 6 0 0.756577 0.691721 -0.889399 4 1 0 0.451906 1.346240 -1.694485 5 8 0 1.800697 1.144490 -0.084447 6 8 0 1.800745 -1.144518 -0.084393 7 6 0 2.588757 -0.000025 0.211585 8 1 0 3.495662 -0.000082 -0.417935 9 1 0 2.854806 0.000068 1.272553 10 6 0 -0.816962 0.705579 1.467232 11 6 0 -1.104339 1.366700 0.287278 12 6 0 -1.105336 -1.366818 0.286858 13 6 0 -0.817522 -0.706238 1.466997 14 1 0 -0.374180 1.244758 2.300887 15 1 0 -0.965394 2.445592 0.238572 16 1 0 -0.967001 -2.445772 0.237762 17 1 0 -0.375263 -1.246052 2.300519 18 6 0 -2.082613 -0.778293 -0.709316 19 1 0 -3.088236 -1.139462 -0.453428 20 1 0 -1.880535 -1.170593 -1.715049 21 6 0 -2.082723 0.779169 -0.708409 22 1 0 -3.088040 1.139885 -0.450678 23 1 0 -1.882050 1.172627 -1.713957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520886 0.9973287 0.9260187 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8371665412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000499 -0.001340 -0.000189 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577220 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 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 -0.000894505 -0.000322660 0.000330565 2 1 0.000069336 0.000007460 0.000051836 3 6 -0.000857908 0.000320992 0.000313193 4 1 0.000076225 -0.000009286 0.000056788 5 8 0.000912260 0.000151276 0.000152235 6 8 0.000960426 -0.000120688 0.000153267 7 6 0.000261184 -0.000025043 -0.001207883 8 1 -0.000592237 -0.000006336 0.000267032 9 1 0.000217146 0.000006349 -0.000127543 10 6 -0.000065011 0.000087977 -0.000105152 11 6 -0.000028611 0.000084247 0.000104988 12 6 -0.000044957 -0.000090233 0.000102672 13 6 -0.000054236 -0.000084745 -0.000116462 14 1 0.000011375 0.000005843 0.000011571 15 1 -0.000031064 -0.000007473 0.000043796 16 1 -0.000029997 0.000007192 0.000047180 17 1 0.000012294 -0.000005545 0.000012607 18 6 0.000032681 0.000070427 -0.000003804 19 1 0.000008204 0.000006328 -0.000020280 20 1 -0.000000190 0.000018566 -0.000018413 21 6 0.000034168 -0.000069140 -0.000004294 22 1 0.000008470 -0.000006382 -0.000025537 23 1 -0.000005053 -0.000019127 -0.000018360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207883 RMS 0.000293091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913065 RMS 0.000147751 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00190 0.00410 0.00432 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10112 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23127 0.25513 0.25784 0.25890 0.28658 Eigenvalues --- 0.29157 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37267 0.38792 0.39083 Eigenvalues --- 0.41527 0.41591 0.43838 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.56199 -0.56175 -0.17450 0.17443 0.15639 D10 R2 D42 D63 D53 1 -0.15626 0.12391 0.11769 -0.11763 -0.11201 RFO step: Lambda0=5.372968304D-07 Lambda=-1.90454514D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177838 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04348 -0.00001 0.00000 0.00008 0.00008 2.04356 R2 2.61460 -0.00030 0.00000 -0.00039 -0.00039 2.61421 R3 2.63421 -0.00091 0.00000 -0.00242 -0.00242 2.63178 R4 4.35304 -0.00004 0.00000 -0.00564 -0.00564 4.34740 R5 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04348 R6 2.63421 -0.00089 0.00000 -0.00294 -0.00294 2.63127 R7 4.35178 -0.00004 0.00000 -0.00072 -0.00072 4.35106 R8 2.68487 -0.00016 0.00000 -0.00025 -0.00025 2.68461 R9 2.68476 -0.00013 0.00000 -0.00034 -0.00034 2.68443 R10 2.08622 0.00032 0.00000 0.00094 0.00094 2.08716 R11 2.06701 -0.00018 0.00000 -0.00044 -0.00044 2.06658 R12 2.61299 -0.00010 0.00000 -0.00001 -0.00001 2.61298 R13 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R14 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R15 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R16 2.86206 0.00002 0.00000 0.00012 0.00012 2.86218 R17 2.61297 -0.00011 0.00000 0.00021 0.00021 2.61318 R18 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R19 2.86204 0.00002 0.00000 0.00030 0.00030 2.86234 R20 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R21 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R22 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R23 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R24 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 R25 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 A1 2.22110 0.00001 0.00000 -0.00067 -0.00067 2.22043 A2 2.03130 -0.00005 0.00000 0.00062 0.00062 2.03193 A3 1.54564 0.00000 0.00000 0.00040 0.00040 1.54604 A4 1.90154 0.00014 0.00000 0.00022 0.00022 1.90176 A5 1.86810 0.00001 0.00000 0.00068 0.00068 1.86878 A6 1.78788 -0.00024 0.00000 -0.00156 -0.00156 1.78632 A7 2.22088 0.00001 0.00000 0.00026 0.00026 2.22114 A8 1.90158 0.00013 0.00000 0.00043 0.00042 1.90201 A9 1.86833 0.00001 0.00000 -0.00049 -0.00049 1.86785 A10 2.03125 -0.00004 0.00000 0.00104 0.00104 2.03229 A11 1.54613 0.00000 0.00000 -0.00143 -0.00143 1.54470 A12 1.78751 -0.00023 0.00000 -0.00128 -0.00128 1.78623 A13 1.84848 -0.00019 0.00000 -0.00079 -0.00079 1.84769 A14 1.84853 -0.00020 0.00000 -0.00074 -0.00074 1.84778 A15 1.87327 0.00001 0.00000 -0.00003 -0.00004 1.87323 A16 1.91440 0.00036 0.00000 0.00364 0.00363 1.91803 A17 1.91447 -0.00026 0.00000 -0.00256 -0.00256 1.91191 A18 1.91432 0.00037 0.00000 0.00371 0.00370 1.91802 A19 1.91458 -0.00027 0.00000 -0.00242 -0.00242 1.91216 A20 1.93189 -0.00020 0.00000 -0.00225 -0.00225 1.92964 A21 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A22 2.09661 0.00001 0.00000 0.00010 0.00010 2.09671 A23 2.09010 -0.00001 0.00000 0.00017 0.00017 2.09027 A24 1.69909 -0.00006 0.00000 -0.00046 -0.00046 1.69863 A25 1.73599 0.00001 0.00000 -0.00001 -0.00001 1.73598 A26 1.64326 0.00004 0.00000 -0.00002 -0.00002 1.64324 A27 2.07760 -0.00002 0.00000 -0.00048 -0.00048 2.07712 A28 2.10574 0.00006 0.00000 0.00047 0.00047 2.10621 A29 2.02349 -0.00002 0.00000 0.00023 0.00023 2.02372 A30 1.69875 -0.00006 0.00000 0.00078 0.00078 1.69953 A31 1.73617 0.00001 0.00000 -0.00021 -0.00021 1.73596 A32 1.64270 0.00004 0.00000 0.00147 0.00147 1.64417 A33 2.07763 -0.00002 0.00000 -0.00061 -0.00061 2.07702 A34 2.10604 0.00005 0.00000 -0.00040 -0.00040 2.10564 A35 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02362 A36 2.06913 0.00001 0.00000 -0.00034 -0.00035 2.06878 A37 2.09011 -0.00001 0.00000 0.00023 0.00023 2.09033 A38 2.09655 0.00001 0.00000 0.00029 0.00029 2.09684 A39 1.88564 0.00003 0.00000 0.00017 0.00017 1.88581 A40 1.92281 0.00001 0.00000 0.00003 0.00004 1.92285 A41 1.96953 -0.00005 0.00000 -0.00035 -0.00036 1.96917 A42 1.83823 -0.00002 0.00000 0.00008 0.00008 1.83831 A43 1.90553 0.00001 0.00000 0.00006 0.00006 1.90558 A44 1.93664 0.00002 0.00000 0.00005 0.00005 1.93669 A45 1.96954 -0.00005 0.00000 -0.00040 -0.00040 1.96915 A46 1.88547 0.00003 0.00000 0.00058 0.00058 1.88605 A47 1.92293 0.00001 0.00000 -0.00016 -0.00016 1.92277 A48 1.90552 0.00001 0.00000 0.00001 0.00001 1.90552 A49 1.93661 0.00002 0.00000 0.00015 0.00015 1.93676 A50 1.83831 -0.00002 0.00000 -0.00015 -0.00015 1.83816 D1 -0.00034 0.00000 0.00000 0.00188 0.00188 0.00155 D2 -2.58961 -0.00019 0.00000 -0.00183 -0.00183 -2.59143 D3 1.77257 0.00002 0.00000 -0.00032 -0.00032 1.77225 D4 2.58939 0.00019 0.00000 0.00247 0.00247 2.59185 D5 0.00011 0.00000 0.00000 -0.00124 -0.00124 -0.00113 D6 -1.92089 0.00021 0.00000 0.00027 0.00027 -1.92063 D7 -1.77250 -0.00001 0.00000 0.00110 0.00110 -1.77140 D8 1.92141 -0.00020 0.00000 -0.00261 -0.00261 1.91880 D9 0.00040 0.00000 0.00000 -0.00110 -0.00110 -0.00070 D10 2.47537 -0.00002 0.00000 -0.00055 -0.00055 2.47482 D11 -0.18168 -0.00020 0.00000 -0.00061 -0.00062 -0.18230 D12 -2.15627 -0.00015 0.00000 -0.00073 -0.00073 -2.15700 D13 3.03982 -0.00003 0.00000 0.00127 0.00127 3.04109 D14 0.92492 0.00001 0.00000 0.00175 0.00175 0.92666 D15 -1.12003 0.00002 0.00000 0.00128 0.00128 -1.11875 D16 -0.99654 -0.00002 0.00000 0.00084 0.00084 -0.99570 D17 -3.11144 0.00002 0.00000 0.00132 0.00132 -3.11012 D18 1.12680 0.00003 0.00000 0.00085 0.00085 1.12765 D19 1.00262 0.00004 0.00000 0.00066 0.00066 1.00329 D20 -1.11228 0.00008 0.00000 0.00114 0.00114 -1.11114 D21 3.12596 0.00009 0.00000 0.00068 0.00068 3.12663 D22 0.18149 0.00019 0.00000 0.00257 0.00257 0.18406 D23 -2.47510 0.00001 0.00000 -0.00044 -0.00044 -2.47554 D24 2.15618 0.00015 0.00000 0.00159 0.00159 2.15777 D25 0.99586 0.00002 0.00000 0.00104 0.00104 0.99690 D26 3.11078 -0.00002 0.00000 0.00041 0.00041 3.11118 D27 -1.12733 -0.00004 0.00000 0.00063 0.00063 -1.12670 D28 -3.04051 0.00003 0.00000 0.00068 0.00067 -3.03983 D29 -0.92559 -0.00001 0.00000 0.00004 0.00004 -0.92554 D30 1.11948 -0.00002 0.00000 0.00027 0.00027 1.11976 D31 -1.00328 -0.00003 0.00000 0.00131 0.00131 -1.00197 D32 1.11164 -0.00007 0.00000 0.00068 0.00068 1.11232 D33 -3.12647 -0.00008 0.00000 0.00090 0.00090 -3.12557 D34 -0.29239 -0.00031 0.00000 -0.00294 -0.00294 -0.29533 D35 1.78635 0.00034 0.00000 0.00351 0.00352 1.78987 D36 -2.37147 0.00016 0.00000 0.00141 0.00140 -2.37007 D37 0.29246 0.00031 0.00000 0.00220 0.00220 0.29466 D38 -1.78632 -0.00033 0.00000 -0.00421 -0.00421 -1.79054 D39 2.37147 -0.00015 0.00000 -0.00224 -0.00224 2.36924 D40 -1.15234 -0.00002 0.00000 0.00040 0.00041 -1.15193 D41 -2.98746 0.00001 0.00000 0.00083 0.00083 -2.98663 D42 0.58046 0.00000 0.00000 0.00021 0.00021 0.58067 D43 1.73930 -0.00002 0.00000 0.00152 0.00152 1.74081 D44 -0.09583 0.00002 0.00000 0.00194 0.00194 -0.09388 D45 -2.81109 0.00001 0.00000 0.00132 0.00132 -2.80977 D46 0.00006 0.00000 0.00000 0.00020 0.00020 0.00026 D47 2.89270 0.00001 0.00000 0.00099 0.00099 2.89369 D48 -2.89253 -0.00001 0.00000 -0.00090 -0.00090 -2.89343 D49 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00001 D50 1.21337 -0.00002 0.00000 0.00097 0.00097 1.21435 D51 -2.96149 -0.00002 0.00000 0.00113 0.00113 -2.96036 D52 -0.96192 -0.00002 0.00000 0.00119 0.00119 -0.96073 D53 -0.55075 0.00002 0.00000 0.00143 0.00143 -0.54932 D54 1.55757 0.00002 0.00000 0.00159 0.00159 1.55916 D55 -2.72604 0.00002 0.00000 0.00165 0.00165 -2.72440 D56 3.00460 0.00000 0.00000 0.00099 0.00099 3.00559 D57 -1.17027 0.00001 0.00000 0.00115 0.00115 -1.16911 D58 0.82931 0.00001 0.00000 0.00121 0.00121 0.83052 D59 1.15206 0.00003 0.00000 0.00011 0.00011 1.15217 D60 -1.73963 0.00002 0.00000 -0.00068 -0.00068 -1.74031 D61 2.98720 -0.00001 0.00000 0.00016 0.00016 2.98736 D62 0.09550 -0.00002 0.00000 -0.00063 -0.00063 0.09488 D63 -0.57994 0.00000 0.00000 -0.00203 -0.00203 -0.58196 D64 2.81155 -0.00001 0.00000 -0.00282 -0.00282 2.80874 D65 2.96016 0.00002 0.00000 0.00174 0.00174 2.96190 D66 0.96066 0.00002 0.00000 0.00153 0.00153 0.96218 D67 -1.21458 0.00002 0.00000 0.00170 0.00170 -1.21288 D68 -1.55959 -0.00002 0.00000 0.00349 0.00349 -1.55610 D69 2.72409 -0.00002 0.00000 0.00328 0.00328 2.72737 D70 0.54886 -0.00001 0.00000 0.00345 0.00345 0.55231 D71 1.16903 -0.00001 0.00000 0.00119 0.00119 1.17022 D72 -0.83048 -0.00001 0.00000 0.00098 0.00098 -0.82950 D73 -3.00571 0.00000 0.00000 0.00115 0.00115 -3.00456 D74 0.00120 0.00000 0.00000 -0.00299 -0.00299 -0.00179 D75 -2.09565 -0.00001 0.00000 -0.00347 -0.00347 -2.09913 D76 2.16900 -0.00001 0.00000 -0.00338 -0.00338 2.16562 D77 2.09826 0.00001 0.00000 -0.00297 -0.00297 2.09530 D78 0.00141 0.00000 0.00000 -0.00345 -0.00345 -0.00204 D79 -2.01712 0.00000 0.00000 -0.00336 -0.00336 -2.02048 D80 -2.16646 0.00001 0.00000 -0.00281 -0.00281 -2.16927 D81 2.01987 0.00000 0.00000 -0.00329 -0.00329 2.01658 D82 0.00134 0.00000 0.00000 -0.00320 -0.00320 -0.00186 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.010454 0.001800 NO RMS Displacement 0.001778 0.001200 NO Predicted change in Energy=-9.254087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716299 0.691431 -0.872321 2 1 0 -0.387272 1.345172 -1.668439 3 6 0 -0.717073 -0.691949 -0.871956 4 1 0 -0.387737 -1.347061 -1.666759 5 8 0 -1.782020 -1.143941 -0.097112 6 8 0 -1.781913 1.144786 -0.098698 7 6 0 -2.578742 0.000710 0.173476 8 1 0 -3.470702 0.000320 -0.477888 9 1 0 -2.872447 0.001308 1.226884 10 6 0 0.785415 -0.705727 1.529601 11 6 0 1.108238 -1.366582 0.358706 12 6 0 1.106850 1.366157 0.357873 13 6 0 0.784819 0.705710 1.529344 14 1 0 0.319467 -1.245431 2.350202 15 1 0 0.970776 -2.445513 0.306132 16 1 0 0.969147 2.445048 0.305007 17 1 0 0.318439 1.245377 2.349715 18 6 0 2.115633 0.778762 -0.607320 19 1 0 3.112603 1.139525 -0.319092 20 1 0 1.945718 1.172090 -1.618622 21 6 0 2.115411 -0.778887 -0.607849 22 1 0 3.112899 -1.140071 -0.321890 23 1 0 1.943508 -1.171559 -1.619090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 C 1.383380 2.212016 0.000000 4 H 2.212359 2.692233 1.081363 0.000000 5 O 2.259491 3.257311 1.392406 2.109283 0.000000 6 O 1.392679 2.109328 2.259514 3.257582 2.288727 7 C 2.244879 3.162716 2.244664 3.162824 1.420636 8 H 2.867046 3.568414 2.866531 3.568407 2.075083 9 H 3.087379 4.045363 3.087292 4.045374 2.062423 10 C 3.158548 3.976033 2.832868 3.464724 3.070822 11 C 3.013267 3.701280 2.302481 2.518101 2.934439 12 C 2.300544 2.517693 3.012470 3.700604 3.853981 13 C 2.832234 3.465331 3.158381 3.975403 3.557419 14 H 3.899859 4.833236 3.429732 4.080005 3.227366 15 H 3.751719 4.484698 2.704018 2.635233 3.071577 16 H 2.702221 2.635164 3.750910 4.484315 4.539984 17 H 3.429148 4.080876 3.899318 4.832337 4.013444 18 C 2.845644 2.776927 3.202693 3.450854 4.375934 19 H 3.894527 3.756615 4.280931 4.500188 5.405629 20 H 2.806123 2.339931 3.335057 3.434159 4.644892 21 C 3.201618 3.449623 2.846098 2.776663 3.947668 22 H 4.280202 4.498980 3.895134 3.755791 4.900079 23 H 3.332112 3.430584 2.804804 2.338328 4.024518 6 7 8 9 10 6 O 0.000000 7 C 1.420537 0.000000 8 H 2.074993 1.104477 0.000000 9 H 2.062517 1.093586 1.806698 0.000000 10 C 3.559063 3.695359 4.758471 3.737845 0.000000 11 C 3.856055 3.936701 4.851289 4.297756 1.382729 12 C 2.932987 3.934721 4.849535 4.295672 2.401868 13 C 3.071062 3.694447 4.757732 3.736744 1.411437 14 H 4.015724 3.832833 4.890334 3.606177 1.087094 15 H 4.542183 4.312850 5.130645 4.648126 2.134969 16 H 3.069526 4.310406 5.128536 4.645381 3.385376 17 H 3.227433 3.831301 4.889079 3.604193 2.167362 18 C 3.947598 4.822050 5.641796 5.371190 2.922263 19 H 4.899479 5.825026 6.683032 6.285412 3.498346 20 H 4.025685 5.005445 5.657908 5.716847 3.844972 21 C 4.375943 4.822168 5.641694 5.371561 2.518518 22 H 5.406437 5.825937 6.683459 6.286955 3.005637 23 H 4.642823 5.003824 5.655910 5.715646 3.387098 11 12 13 14 15 11 C 0.000000 12 C 2.732739 0.000000 13 C 2.401955 1.382837 0.000000 14 H 2.145435 3.377830 2.167328 0.000000 15 H 1.088923 3.814449 3.385415 2.458175 0.000000 16 H 3.814544 1.088927 2.135011 4.269021 4.890561 17 H 3.377903 2.145603 1.087088 2.490808 4.269010 18 C 2.559405 1.514686 2.518280 4.008804 3.541334 19 H 3.279857 2.129012 3.003913 4.540348 4.222656 20 H 3.325065 2.155897 3.387460 4.923480 4.212154 21 C 1.514599 2.559498 2.922687 3.491868 2.218827 22 H 2.129127 3.281385 3.500562 3.867097 2.585978 23 H 2.155780 3.323910 3.844390 4.289317 2.505124 16 17 18 19 20 16 H 0.000000 17 H 2.458345 0.000000 18 C 2.218846 3.491661 0.000000 19 H 2.586174 3.865371 1.098715 0.000000 20 H 2.504887 4.289651 1.098321 1.746843 0.000000 21 C 3.541325 4.009232 1.557649 2.181302 2.203808 22 H 4.223949 4.542779 2.181268 2.279597 2.896535 23 H 4.210864 4.922788 2.203873 2.897910 2.343650 21 22 23 21 C 0.000000 22 H 1.098730 0.000000 23 H 1.098339 1.746766 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756148 -0.691916 -0.889220 2 1 0 0.450760 -1.346443 -1.694063 3 6 0 0.756482 0.691464 -0.890021 4 1 0 0.450341 1.345790 -1.694683 5 8 0 1.798160 1.144471 -0.084735 6 8 0 1.798809 -1.144256 -0.084358 7 6 0 2.586977 0.000318 0.210033 8 1 0 3.497616 0.000453 -0.414952 9 1 0 2.849732 0.000713 1.271584 10 6 0 -0.815640 0.706780 1.466531 11 6 0 -1.104267 1.366531 0.286124 12 6 0 -1.102008 -1.366206 0.287679 13 6 0 -0.814599 -0.704657 1.467503 14 1 0 -0.374071 1.247336 2.299950 15 1 0 -0.965660 2.445464 0.236667 16 1 0 -0.962483 -2.445096 0.239792 17 1 0 -0.372257 -1.243470 2.301633 18 6 0 -2.082298 -0.779970 -0.707124 19 1 0 -3.087164 -1.140821 -0.447882 20 1 0 -1.882742 -1.174100 -1.712682 21 6 0 -2.082543 0.777678 -0.708984 22 1 0 -3.088084 1.138771 -0.452646 23 1 0 -1.881246 1.169548 -1.715098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527945 0.9986162 0.9271263 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0779321638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000431 -0.000181 -0.000167 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490585831 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 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 0.000041546 -0.000029697 -0.000170852 2 1 0.000019911 -0.000006806 -0.000001391 3 6 0.000158481 0.000038282 -0.000117286 4 1 0.000007949 0.000013183 -0.000016595 5 8 -0.000054301 0.000046882 0.000093274 6 8 0.000037831 -0.000045484 0.000100811 7 6 -0.000128069 -0.000012800 0.000110756 8 1 0.000016203 -0.000004323 -0.000028812 9 1 -0.000030926 0.000005932 0.000026915 10 6 0.000011022 -0.000014363 0.000013953 11 6 -0.000027474 -0.000022386 -0.000004074 12 6 0.000015680 0.000003234 0.000030885 13 6 -0.000003611 0.000024658 -0.000018996 14 1 -0.000016395 0.000001625 -0.000011351 15 1 0.000017072 -0.000003550 0.000017964 16 1 0.000001997 0.000000384 0.000008952 17 1 -0.000023831 -0.000003513 -0.000014325 18 6 -0.000032445 0.000011722 -0.000009626 19 1 -0.000001045 0.000004793 -0.000002474 20 1 -0.000003799 -0.000003762 -0.000000095 21 6 0.000001974 -0.000003016 -0.000010024 22 1 -0.000005250 -0.000005733 -0.000000349 23 1 -0.000002519 0.000004738 0.000002742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170852 RMS 0.000044996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161400 RMS 0.000025728 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 -0.00137 0.00199 0.00408 0.00490 Eigenvalues --- 0.01344 0.01459 0.01498 0.01619 0.02300 Eigenvalues --- 0.02370 0.02528 0.02873 0.03202 0.03487 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05477 0.07133 0.07200 0.07503 Eigenvalues --- 0.07520 0.07948 0.08524 0.09145 0.09435 Eigenvalues --- 0.09619 0.10219 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12630 0.14564 0.18601 0.18977 Eigenvalues --- 0.23122 0.25508 0.25802 0.25891 0.28659 Eigenvalues --- 0.29155 0.29885 0.30413 0.31510 0.31911 Eigenvalues --- 0.31961 0.32768 0.33989 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37716 0.38792 0.39194 Eigenvalues --- 0.41528 0.41583 0.43838 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 -0.56440 -0.56391 0.17235 -0.17215 0.15642 D10 R2 D42 D63 D7 1 -0.15611 0.12253 0.11709 -0.11623 -0.11440 RFO step: Lambda0=9.089414395D-10 Lambda=-1.37375554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05989566 RMS(Int)= 0.00221980 Iteration 2 RMS(Cart)= 0.00269780 RMS(Int)= 0.00063153 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00063153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 0.00150 0.00150 2.04506 R2 2.61421 -0.00007 0.00000 -0.00324 -0.00366 2.61055 R3 2.63178 0.00010 0.00000 0.02122 0.02121 2.65299 R4 4.34740 -0.00003 0.00000 -0.09089 -0.09087 4.25652 R5 2.04348 0.00001 0.00000 -0.00141 -0.00141 2.04207 R6 2.63127 0.00016 0.00000 0.00331 0.00315 2.63442 R7 4.35106 -0.00002 0.00000 0.07136 0.07126 4.42232 R8 2.68461 0.00003 0.00000 0.00364 0.00381 2.68842 R9 2.68443 0.00005 0.00000 -0.00406 -0.00380 2.68063 R10 2.08716 0.00000 0.00000 0.00117 0.00117 2.08833 R11 2.06658 0.00003 0.00000 0.00141 0.00141 2.06799 R12 2.61298 0.00000 0.00000 -0.00391 -0.00370 2.60928 R13 2.66723 0.00001 0.00000 0.00099 0.00147 2.66870 R14 2.05431 0.00000 0.00000 -0.00017 -0.00017 2.05414 R15 2.05777 0.00000 0.00000 0.00017 0.00017 2.05794 R16 2.86218 0.00001 0.00000 -0.00301 -0.00315 2.85903 R17 2.61318 -0.00002 0.00000 0.00151 0.00175 2.61494 R18 2.05777 0.00000 0.00000 -0.00013 -0.00013 2.05764 R19 2.86234 -0.00001 0.00000 0.00193 0.00183 2.86417 R20 2.05430 0.00000 0.00000 -0.00048 -0.00048 2.05382 R21 2.07627 0.00000 0.00000 -0.00014 -0.00014 2.07613 R22 2.07553 0.00000 0.00000 -0.00179 -0.00179 2.07373 R23 2.94353 0.00003 0.00000 0.00164 0.00131 2.94484 R24 2.07630 0.00000 0.00000 0.00009 0.00009 2.07639 R25 2.07556 0.00000 0.00000 0.00120 0.00120 2.07676 A1 2.22043 0.00000 0.00000 -0.00840 -0.00920 2.21123 A2 2.03193 0.00003 0.00000 0.00072 0.00108 2.03301 A3 1.54604 0.00001 0.00000 0.03648 0.03699 1.58303 A4 1.90176 -0.00002 0.00000 -0.00714 -0.00713 1.89463 A5 1.86878 0.00001 0.00000 0.02026 0.01906 1.88784 A6 1.78632 -0.00004 0.00000 -0.03461 -0.03391 1.75240 A7 2.22114 -0.00001 0.00000 0.01704 0.01638 2.23752 A8 1.90201 -0.00003 0.00000 -0.00174 -0.00237 1.89964 A9 1.86785 0.00001 0.00000 -0.01789 -0.01900 1.84885 A10 2.03229 0.00004 0.00000 0.01443 0.01399 2.04628 A11 1.54470 0.00001 0.00000 -0.02784 -0.02710 1.51760 A12 1.78623 -0.00003 0.00000 -0.00710 -0.00635 1.77988 A13 1.84769 0.00007 0.00000 -0.00049 -0.00161 1.84608 A14 1.84778 0.00008 0.00000 0.00224 0.00153 1.84931 A15 1.87323 -0.00010 0.00000 -0.01065 -0.01104 1.86219 A16 1.91803 0.00000 0.00000 -0.00012 -0.00008 1.91795 A17 1.91191 0.00004 0.00000 -0.00078 -0.00063 1.91128 A18 1.91802 0.00001 0.00000 0.00083 0.00092 1.91895 A19 1.91216 0.00004 0.00000 0.00767 0.00774 1.91990 A20 1.92964 0.00000 0.00000 0.00270 0.00268 1.93231 A21 2.06904 0.00000 0.00000 0.00641 0.00576 2.07479 A22 2.09671 0.00000 0.00000 -0.00619 -0.00589 2.09082 A23 2.09027 0.00000 0.00000 -0.00118 -0.00081 2.08946 A24 1.69863 -0.00002 0.00000 -0.02945 -0.02888 1.66975 A25 1.73598 0.00002 0.00000 0.01336 0.01358 1.74956 A26 1.64324 -0.00001 0.00000 -0.02998 -0.03024 1.61300 A27 2.07712 -0.00001 0.00000 -0.00234 -0.00234 2.07478 A28 2.10621 0.00000 0.00000 0.02133 0.01953 2.12574 A29 2.02372 0.00001 0.00000 0.00053 0.00102 2.02474 A30 1.69953 -0.00001 0.00000 0.01633 0.01681 1.71634 A31 1.73596 0.00001 0.00000 -0.00849 -0.00839 1.72756 A32 1.64417 -0.00001 0.00000 0.03524 0.03504 1.67921 A33 2.07702 -0.00001 0.00000 -0.00314 -0.00311 2.07391 A34 2.10564 0.00001 0.00000 -0.01836 -0.01992 2.08572 A35 2.02362 0.00001 0.00000 0.00346 0.00386 2.02749 A36 2.06878 0.00001 0.00000 -0.00589 -0.00652 2.06226 A37 2.09033 0.00000 0.00000 0.00094 0.00127 2.09161 A38 2.09684 -0.00001 0.00000 0.00352 0.00382 2.10066 A39 1.88581 0.00000 0.00000 -0.01048 -0.00949 1.87633 A40 1.92285 0.00000 0.00000 0.00588 0.00711 1.92996 A41 1.96917 0.00000 0.00000 0.00145 -0.00213 1.96704 A42 1.83831 0.00000 0.00000 0.00564 0.00511 1.84342 A43 1.90558 0.00000 0.00000 -0.00003 0.00108 1.90666 A44 1.93669 0.00000 0.00000 -0.00250 -0.00151 1.93518 A45 1.96915 -0.00001 0.00000 -0.00166 -0.00512 1.96403 A46 1.88605 0.00000 0.00000 0.01113 0.01221 1.89826 A47 1.92277 0.00000 0.00000 -0.00633 -0.00525 1.91752 A48 1.90552 0.00001 0.00000 0.00020 0.00141 1.90693 A49 1.93676 0.00000 0.00000 0.00174 0.00257 1.93933 A50 1.83816 0.00000 0.00000 -0.00494 -0.00546 1.83270 D1 0.00155 -0.00001 0.00000 0.04066 0.04071 0.04225 D2 -2.59143 -0.00002 0.00000 -0.02118 -0.02151 -2.61294 D3 1.77225 0.00002 0.00000 -0.00370 -0.00432 1.76793 D4 2.59185 0.00003 0.00000 0.01207 0.01252 2.60438 D5 -0.00113 0.00001 0.00000 -0.04978 -0.04969 -0.05082 D6 -1.92063 0.00005 0.00000 -0.03230 -0.03251 -1.95313 D7 -1.77140 -0.00003 0.00000 -0.02128 -0.02075 -1.79215 D8 1.91880 -0.00004 0.00000 -0.08313 -0.08296 1.83584 D9 -0.00070 0.00000 0.00000 -0.06564 -0.06578 -0.06648 D10 2.47482 0.00001 0.00000 -0.02017 -0.02043 2.45439 D11 -0.18230 -0.00002 0.00000 0.00785 0.00781 -0.17449 D12 -2.15700 0.00000 0.00000 0.00397 0.00458 -2.15242 D13 3.04109 -0.00001 0.00000 0.04468 0.04438 3.08547 D14 0.92666 0.00001 0.00000 0.04565 0.04522 0.97188 D15 -1.11875 0.00000 0.00000 0.03559 0.03473 -1.08401 D16 -0.99570 0.00000 0.00000 0.05369 0.05413 -0.94156 D17 -3.11012 0.00001 0.00000 0.05465 0.05497 -3.05515 D18 1.12765 0.00001 0.00000 0.04459 0.04448 1.17214 D19 1.00329 -0.00003 0.00000 0.03831 0.03827 1.04156 D20 -1.11114 -0.00002 0.00000 0.03928 0.03911 -1.07203 D21 3.12663 -0.00003 0.00000 0.02922 0.02862 -3.12793 D22 0.18406 -0.00001 0.00000 0.07006 0.07035 0.25441 D23 -2.47554 0.00000 0.00000 0.01410 0.01430 -2.46124 D24 2.15777 -0.00001 0.00000 0.04594 0.04524 2.20301 D25 0.99690 0.00000 0.00000 0.05810 0.05784 1.05473 D26 3.11118 -0.00001 0.00000 0.05098 0.05079 -3.12121 D27 -1.12670 0.00000 0.00000 0.04703 0.04714 -1.07956 D28 -3.03983 0.00000 0.00000 0.06215 0.06222 -2.97761 D29 -0.92554 -0.00001 0.00000 0.05503 0.05517 -0.87037 D30 1.11976 0.00000 0.00000 0.05108 0.05152 1.17127 D31 -1.00197 0.00004 0.00000 0.06994 0.07014 -0.93183 D32 1.11232 0.00003 0.00000 0.06282 0.06310 1.17542 D33 -3.12557 0.00004 0.00000 0.05886 0.05944 -3.06613 D34 -0.29533 0.00001 0.00000 -0.06416 -0.06421 -0.35953 D35 1.78987 -0.00003 0.00000 -0.06954 -0.06962 1.72024 D36 -2.37007 0.00000 0.00000 -0.06677 -0.06675 -2.43682 D37 0.29466 0.00000 0.00000 0.03438 0.03432 0.32898 D38 -1.79054 0.00005 0.00000 0.04037 0.04038 -1.75015 D39 2.36924 0.00001 0.00000 0.03154 0.03141 2.40065 D40 -1.15193 0.00001 0.00000 0.01363 0.01401 -1.13792 D41 -2.98663 0.00000 0.00000 0.01649 0.01612 -2.97051 D42 0.58067 -0.00001 0.00000 -0.03537 -0.03613 0.54454 D43 1.74081 0.00000 0.00000 0.00919 0.00972 1.75054 D44 -0.09388 -0.00001 0.00000 0.01205 0.01183 -0.08205 D45 -2.80977 -0.00002 0.00000 -0.03980 -0.04042 -2.85019 D46 0.00026 -0.00001 0.00000 -0.01176 -0.01183 -0.01157 D47 2.89369 -0.00001 0.00000 -0.01767 -0.01758 2.87612 D48 -2.89343 0.00001 0.00000 -0.00660 -0.00680 -2.90023 D49 0.00001 0.00000 0.00000 -0.01251 -0.01255 -0.01254 D50 1.21435 -0.00001 0.00000 0.07816 0.07747 1.29182 D51 -2.96036 -0.00001 0.00000 0.08499 0.08436 -2.87600 D52 -0.96073 -0.00001 0.00000 0.08194 0.08181 -0.87892 D53 -0.54932 0.00001 0.00000 0.12736 0.12733 -0.42199 D54 1.55916 0.00001 0.00000 0.13419 0.13422 1.69338 D55 -2.72440 0.00001 0.00000 0.13114 0.13168 -2.59272 D56 3.00559 0.00001 0.00000 0.07789 0.07743 3.08303 D57 -1.16911 0.00001 0.00000 0.08472 0.08433 -1.08479 D58 0.83052 0.00001 0.00000 0.08167 0.08178 0.91230 D59 1.15217 0.00000 0.00000 0.01909 0.01885 1.17102 D60 -1.74031 0.00001 0.00000 0.02540 0.02501 -1.71530 D61 2.98736 0.00000 0.00000 0.01814 0.01829 3.00565 D62 0.09488 0.00001 0.00000 0.02445 0.02446 0.11933 D63 -0.58196 0.00002 0.00000 -0.02861 -0.02795 -0.60991 D64 2.80874 0.00002 0.00000 -0.02229 -0.02178 2.78696 D65 2.96190 0.00001 0.00000 0.08966 0.09031 3.05221 D66 0.96218 0.00001 0.00000 0.08566 0.08579 1.04798 D67 -1.21288 0.00001 0.00000 0.08337 0.08391 -1.12897 D68 -1.55610 -0.00001 0.00000 0.12716 0.12719 -1.42891 D69 2.72737 -0.00001 0.00000 0.12316 0.12267 2.85004 D70 0.55231 -0.00001 0.00000 0.12087 0.12079 0.67309 D71 1.17022 0.00000 0.00000 0.08044 0.08070 1.25092 D72 -0.82950 0.00000 0.00000 0.07644 0.07619 -0.75331 D73 -3.00456 0.00000 0.00000 0.07415 0.07430 -2.93026 D74 -0.00179 0.00000 0.00000 -0.15776 -0.15758 -0.15937 D75 -2.09913 0.00000 0.00000 -0.17089 -0.17066 -2.26978 D76 2.16562 0.00000 0.00000 -0.16601 -0.16633 1.99929 D77 2.09530 0.00000 0.00000 -0.17007 -0.17016 1.92513 D78 -0.00204 0.00000 0.00000 -0.18321 -0.18324 -0.18528 D79 -2.02048 0.00000 0.00000 -0.17832 -0.17892 -2.19939 D80 -2.16927 0.00000 0.00000 -0.16468 -0.16419 -2.33346 D81 2.01658 0.00000 0.00000 -0.17781 -0.17727 1.83932 D82 -0.00186 0.00000 0.00000 -0.17292 -0.17294 -0.17480 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.280909 0.001800 NO RMS Displacement 0.059792 0.001200 NO Predicted change in Energy=-3.966894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693755 0.662008 -0.893931 2 1 0 -0.368186 1.274776 -1.724402 3 6 0 -0.731606 -0.718265 -0.851523 4 1 0 -0.415389 -1.419099 -1.610844 5 8 0 -1.770017 -1.114529 -0.010027 6 8 0 -1.757702 1.161868 -0.126405 7 6 0 -2.572892 0.043577 0.185219 8 1 0 -3.446519 0.013777 -0.490894 9 1 0 -2.893760 0.093869 1.230247 10 6 0 0.807780 -0.715260 1.525822 11 6 0 1.156733 -1.375571 0.364464 12 6 0 1.058676 1.354673 0.340068 13 6 0 0.748584 0.695686 1.516667 14 1 0 0.360160 -1.268042 2.347799 15 1 0 1.047274 -2.458233 0.321884 16 1 0 0.893905 2.429377 0.281120 17 1 0 0.246152 1.221125 2.324557 18 6 0 2.132462 0.792223 -0.569786 19 1 0 3.104585 1.115002 -0.172547 20 1 0 2.060561 1.235381 -1.571118 21 6 0 2.100449 -0.763848 -0.647542 22 1 0 3.111321 -1.156436 -0.470541 23 1 0 1.835902 -1.104381 -1.658383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082201 0.000000 3 C 1.381443 2.205947 0.000000 4 H 2.218661 2.696680 1.080615 0.000000 5 O 2.257368 3.257758 1.394073 2.119056 0.000000 6 O 1.403902 2.120636 2.261320 3.265999 2.279403 7 C 2.253482 3.165949 2.246236 3.165452 1.422653 8 H 2.856633 3.547927 2.834906 3.534851 2.077249 9 H 3.110456 4.062390 3.109379 4.062412 2.064292 10 C 3.163334 3.988370 2.832224 3.439507 3.027093 11 C 3.026482 3.703117 2.340193 2.524937 2.962137 12 C 2.252455 2.510848 2.986984 3.697666 3.771078 13 C 2.809352 3.476643 3.130263 3.950756 3.457026 14 H 3.917224 4.855844 3.424890 4.036725 3.181283 15 H 3.774294 4.486220 2.751144 2.637162 3.138923 16 H 2.650473 2.635924 3.719250 4.483809 4.443031 17 H 3.399221 4.095651 3.847692 4.784956 3.869173 18 C 2.847723 2.796289 3.250205 3.530621 4.379312 19 H 3.892684 3.807088 4.305605 4.569527 5.362739 20 H 2.893716 2.433898 3.482922 3.630174 4.757353 21 C 3.146642 3.377836 2.839758 2.772498 3.938263 22 H 4.238467 4.426051 3.886545 3.715772 4.903192 23 H 3.178629 3.243879 2.718861 2.273679 3.964825 6 7 8 9 10 6 O 0.000000 7 C 1.418527 0.000000 8 H 2.074383 1.105097 0.000000 9 H 2.066822 1.094334 1.809498 0.000000 10 C 3.582620 3.715104 4.764210 3.800455 0.000000 11 C 3.895315 3.994524 4.883836 4.394921 1.380772 12 C 2.861251 3.864096 4.773393 4.243088 2.398663 13 C 3.032899 3.637335 4.700445 3.702822 1.412217 14 H 4.063432 3.872969 4.918540 3.700232 1.087004 15 H 4.601520 4.402651 5.192843 4.782269 2.131849 16 H 2.967099 4.209504 5.026968 4.549928 3.383112 17 H 3.166410 3.729664 4.797944 3.511021 2.168638 18 C 3.932760 4.823988 5.633580 5.384303 2.901527 19 H 4.862732 5.788756 6.650639 6.244252 3.392584 20 H 4.083103 5.096470 5.743442 5.804825 3.868527 21 C 4.343420 4.815138 5.603400 5.404063 2.529203 22 H 5.403734 5.846395 6.661462 6.365292 3.080001 23 H 4.516285 4.914687 5.524245 5.670069 3.368622 11 12 13 14 15 11 C 0.000000 12 C 2.732113 0.000000 13 C 2.405049 1.383765 0.000000 14 H 2.140025 3.376024 2.167459 0.000000 15 H 1.089015 3.812967 3.385843 2.448063 0.000000 16 H 3.814925 1.088859 2.133865 4.269303 4.890186 17 H 3.378454 2.148540 1.086835 2.491885 4.264994 18 C 2.554251 1.515652 2.505539 3.987235 3.540928 19 H 3.207095 2.122725 2.929166 4.422997 4.152710 20 H 3.373493 2.161166 3.398084 4.951404 4.272353 21 C 1.512931 2.559062 2.939657 3.500698 2.218086 22 H 2.136742 3.343069 3.600261 3.940099 2.565717 23 H 2.150982 3.262642 3.808339 4.272480 2.525135 16 17 18 19 20 16 H 0.000000 17 H 2.460709 0.000000 18 C 2.222237 3.481285 0.000000 19 H 2.611609 3.797029 1.098640 0.000000 20 H 2.493491 4.297507 1.097372 1.749423 0.000000 21 C 3.537633 4.026401 1.558341 2.182655 2.202613 22 H 4.282521 4.655595 2.182954 2.290911 2.834812 23 H 4.139622 4.878431 2.206829 2.956843 2.352142 21 22 23 21 C 0.000000 22 H 1.098779 0.000000 23 H 1.098975 1.743665 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738553 -0.690905 -0.891374 2 1 0 0.438782 -1.346540 -1.698492 3 6 0 0.755052 0.690276 -0.912646 4 1 0 0.443705 1.350112 -1.709771 5 8 0 1.770439 1.141412 -0.070680 6 8 0 1.794250 -1.137843 -0.081010 7 6 0 2.586356 0.006390 0.193791 8 1 0 3.472783 0.018602 -0.466010 9 1 0 2.886983 0.009626 1.246017 10 6 0 -0.831331 0.773144 1.432139 11 6 0 -1.166766 1.373365 0.234746 12 6 0 -1.027717 -1.353193 0.339569 13 6 0 -0.751022 -0.635604 1.489922 14 1 0 -0.408486 1.370395 2.235923 15 1 0 -1.072563 2.454483 0.143851 16 1 0 -0.845863 -2.426744 0.333980 17 1 0 -0.257093 -1.115070 2.330966 18 6 0 -2.091334 -0.850487 -0.616049 19 1 0 -3.066304 -1.169798 -0.223005 20 1 0 -1.992861 -1.338368 -1.594058 21 6 0 -2.080879 0.700622 -0.765641 22 1 0 -3.100804 1.085009 -0.626656 23 1 0 -1.801265 0.998089 -1.785972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9609821 1.0054137 0.9329366 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0955920911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.019862 -0.003302 -0.006728 Ang= 2.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490214379 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 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 -0.004075260 0.001748999 0.002426788 2 1 -0.000528850 0.000344418 0.000311022 3 6 -0.001816013 -0.001272758 0.003875492 4 1 -0.000619252 -0.000165835 0.000038805 5 8 -0.000335180 -0.001056602 -0.002189734 6 8 0.001624447 0.001229666 -0.001899464 7 6 0.003238186 -0.000642898 -0.002263852 8 1 0.000027794 -0.000118104 0.000334975 9 1 0.000719988 0.000105312 -0.000631529 10 6 0.000264214 0.000724196 0.000302686 11 6 -0.000368105 -0.000581495 -0.000193771 12 6 0.001255877 0.000330923 0.000374289 13 6 -0.000472842 -0.000778663 0.000109240 14 1 0.000256939 0.000011411 0.000229538 15 1 0.000106907 -0.000024067 -0.000148031 16 1 -0.000077444 -0.000004892 -0.000306682 17 1 0.000021014 -0.000093763 0.000073917 18 6 -0.000177360 -0.000872088 -0.000164145 19 1 0.000213357 -0.000223631 -0.000226501 20 1 -0.000209231 -0.000098785 -0.000214221 21 6 0.000640205 0.001061586 -0.000073144 22 1 0.000065703 0.000265028 0.000372229 23 1 0.000244907 0.000112045 -0.000137905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075260 RMS 0.001105376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004152701 RMS 0.000671143 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 --- -0.03888 0.00063 0.00221 0.00409 0.00491 Eigenvalues --- 0.01343 0.01459 0.01499 0.01619 0.02299 Eigenvalues --- 0.02370 0.02528 0.02875 0.03204 0.03488 Eigenvalues --- 0.03602 0.04078 0.04362 0.04639 0.05181 Eigenvalues --- 0.05184 0.05473 0.07144 0.07195 0.07503 Eigenvalues --- 0.07522 0.07948 0.08523 0.09130 0.09419 Eigenvalues --- 0.09629 0.10210 0.10657 0.10960 0.11801 Eigenvalues --- 0.11861 0.12606 0.14545 0.18517 0.18960 Eigenvalues --- 0.23014 0.25493 0.25698 0.25830 0.28627 Eigenvalues --- 0.28983 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31946 0.32769 0.33992 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37791 0.38792 0.39228 Eigenvalues --- 0.41501 0.41540 0.43832 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D10 1 0.56451 0.56343 0.17338 -0.17185 0.15787 D23 R2 D42 D7 D63 1 -0.15485 -0.12218 -0.11865 0.11743 0.11485 RFO step: Lambda0=7.825297954D-07 Lambda=-5.89375645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03191848 RMS(Int)= 0.00066056 Iteration 2 RMS(Cart)= 0.00076797 RMS(Int)= 0.00022026 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00022026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04506 -0.00020 0.00000 -0.00139 -0.00139 2.04367 R2 2.61055 0.00227 0.00000 0.00471 0.00466 2.61521 R3 2.65299 -0.00415 0.00000 -0.02018 -0.02017 2.63282 R4 4.25652 0.00069 0.00000 0.07935 0.07937 4.33589 R5 2.04207 -0.00010 0.00000 0.00147 0.00147 2.04353 R6 2.63442 -0.00330 0.00000 -0.00310 -0.00311 2.63130 R7 4.42232 0.00066 0.00000 -0.06317 -0.06322 4.35910 R8 2.68842 -0.00128 0.00000 -0.00467 -0.00468 2.68374 R9 2.68063 -0.00055 0.00000 0.00389 0.00388 2.68451 R10 2.08833 -0.00022 0.00000 -0.00101 -0.00101 2.08733 R11 2.06799 -0.00081 0.00000 -0.00172 -0.00172 2.06627 R12 2.60928 0.00048 0.00000 0.00422 0.00432 2.61360 R13 2.66870 -0.00031 0.00000 -0.00189 -0.00168 2.66702 R14 2.05414 0.00006 0.00000 0.00007 0.00007 2.05421 R15 2.05794 0.00002 0.00000 0.00007 0.00007 2.05801 R16 2.85903 0.00060 0.00000 0.00371 0.00364 2.86267 R17 2.61494 0.00057 0.00000 -0.00191 -0.00182 2.61312 R18 2.05764 0.00002 0.00000 -0.00008 -0.00008 2.05756 R19 2.86417 0.00020 0.00000 -0.00155 -0.00161 2.86256 R20 2.05382 0.00000 0.00000 0.00045 0.00045 2.05427 R21 2.07613 0.00004 0.00000 0.00044 0.00044 2.07657 R22 2.07373 0.00017 0.00000 0.00110 0.00110 2.07483 R23 2.94484 -0.00128 0.00000 -0.00230 -0.00246 2.94238 R24 2.07639 0.00003 0.00000 -0.00030 -0.00030 2.07609 R25 2.07676 0.00003 0.00000 -0.00053 -0.00053 2.07623 A1 2.21123 0.00008 0.00000 0.00914 0.00860 2.21984 A2 2.03301 -0.00085 0.00000 -0.00033 -0.00028 2.03272 A3 1.58303 -0.00005 0.00000 -0.02804 -0.02784 1.55519 A4 1.89463 0.00073 0.00000 0.00782 0.00781 1.90243 A5 1.88784 -0.00040 0.00000 -0.01709 -0.01742 1.87041 A6 1.75240 0.00046 0.00000 0.01936 0.01955 1.77196 A7 2.23752 -0.00013 0.00000 -0.01506 -0.01558 2.22193 A8 1.89964 0.00057 0.00000 0.00075 0.00021 1.89984 A9 1.84885 -0.00021 0.00000 0.01744 0.01712 1.86596 A10 2.04628 -0.00069 0.00000 -0.01116 -0.01173 2.03456 A11 1.51760 0.00006 0.00000 0.02175 0.02214 1.53974 A12 1.77988 0.00066 0.00000 0.01259 0.01280 1.79268 A13 1.84608 -0.00213 0.00000 0.00049 0.00012 1.84620 A14 1.84931 -0.00208 0.00000 -0.00391 -0.00418 1.84514 A15 1.86219 0.00286 0.00000 0.01026 0.01004 1.87222 A16 1.91795 -0.00047 0.00000 -0.00016 -0.00017 1.91779 A17 1.91128 -0.00100 0.00000 0.00058 0.00071 1.91198 A18 1.91895 -0.00034 0.00000 -0.00051 -0.00050 1.91844 A19 1.91990 -0.00113 0.00000 -0.00834 -0.00827 1.91162 A20 1.93231 0.00017 0.00000 -0.00145 -0.00146 1.93085 A21 2.07479 -0.00005 0.00000 -0.00424 -0.00439 2.07041 A22 2.09082 0.00011 0.00000 0.00376 0.00382 2.09464 A23 2.08946 -0.00002 0.00000 0.00049 0.00059 2.09005 A24 1.66975 0.00010 0.00000 0.02129 0.02149 1.69124 A25 1.74956 -0.00013 0.00000 -0.00516 -0.00509 1.74447 A26 1.61300 0.00025 0.00000 0.01951 0.01949 1.63249 A27 2.07478 0.00026 0.00000 0.00122 0.00111 2.07588 A28 2.12574 -0.00030 0.00000 -0.01147 -0.01217 2.11357 A29 2.02474 -0.00005 0.00000 -0.00305 -0.00303 2.02171 A30 1.71634 0.00007 0.00000 -0.01453 -0.01436 1.70198 A31 1.72756 -0.00033 0.00000 0.00271 0.00272 1.73029 A32 1.67921 0.00023 0.00000 -0.02268 -0.02261 1.65660 A33 2.07391 0.00027 0.00000 0.00388 0.00385 2.07776 A34 2.08572 -0.00014 0.00000 0.01302 0.01237 2.09809 A35 2.02749 -0.00011 0.00000 -0.00095 -0.00097 2.02651 A36 2.06226 0.00003 0.00000 0.00557 0.00539 2.06765 A37 2.09161 -0.00010 0.00000 -0.00151 -0.00143 2.09017 A38 2.10066 0.00012 0.00000 -0.00214 -0.00207 2.09859 A39 1.87633 0.00010 0.00000 0.00472 0.00501 1.88133 A40 1.92996 0.00002 0.00000 -0.00366 -0.00331 1.92664 A41 1.96704 0.00021 0.00000 0.00355 0.00254 1.96958 A42 1.84342 0.00007 0.00000 -0.00277 -0.00292 1.84050 A43 1.90666 -0.00031 0.00000 -0.00261 -0.00229 1.90438 A44 1.93518 -0.00010 0.00000 0.00047 0.00074 1.93592 A45 1.96403 0.00022 0.00000 0.00496 0.00396 1.96799 A46 1.89826 -0.00001 0.00000 -0.00750 -0.00719 1.89107 A47 1.91752 0.00004 0.00000 0.00188 0.00219 1.91971 A48 1.90693 -0.00020 0.00000 -0.00121 -0.00084 1.90608 A49 1.93933 -0.00018 0.00000 -0.00256 -0.00233 1.93700 A50 1.83270 0.00011 0.00000 0.00417 0.00401 1.83671 D1 0.04225 -0.00017 0.00000 -0.05142 -0.05135 -0.00909 D2 -2.61294 0.00057 0.00000 0.00877 0.00856 -2.60439 D3 1.76793 -0.00033 0.00000 -0.01386 -0.01416 1.75377 D4 2.60438 -0.00047 0.00000 -0.02148 -0.02112 2.58326 D5 -0.05082 0.00026 0.00000 0.03872 0.03878 -0.01203 D6 -1.95313 -0.00063 0.00000 0.01608 0.01606 -1.93707 D7 -1.79215 0.00020 0.00000 -0.00354 -0.00326 -1.79542 D8 1.83584 0.00094 0.00000 0.05665 0.05664 1.89247 D9 -0.06648 0.00004 0.00000 0.03401 0.03392 -0.03256 D10 2.45439 -0.00010 0.00000 0.01960 0.01947 2.47386 D11 -0.17449 -0.00011 0.00000 -0.01008 -0.01008 -0.18457 D12 -2.15242 -0.00012 0.00000 -0.00242 -0.00229 -2.15471 D13 3.08547 -0.00005 0.00000 -0.02093 -0.02115 3.06432 D14 0.97188 -0.00026 0.00000 -0.02175 -0.02199 0.94989 D15 -1.08401 -0.00013 0.00000 -0.01598 -0.01629 -1.10031 D16 -0.94156 -0.00010 0.00000 -0.02799 -0.02771 -0.96927 D17 -3.05515 -0.00031 0.00000 -0.02881 -0.02855 -3.08370 D18 1.17214 -0.00018 0.00000 -0.02303 -0.02285 1.14929 D19 1.04156 0.00078 0.00000 -0.01672 -0.01672 1.02484 D20 -1.07203 0.00057 0.00000 -0.01754 -0.01756 -1.08960 D21 -3.12793 0.00070 0.00000 -0.01176 -0.01186 -3.13979 D22 0.25441 -0.00044 0.00000 -0.05093 -0.05073 0.20368 D23 -2.46124 0.00008 0.00000 0.00349 0.00362 -2.45763 D24 2.20301 -0.00017 0.00000 -0.02549 -0.02557 2.17744 D25 1.05473 0.00006 0.00000 -0.02969 -0.02981 1.02492 D26 -3.12121 0.00033 0.00000 -0.02383 -0.02397 3.13801 D27 -1.07956 0.00032 0.00000 -0.02330 -0.02343 -1.10300 D28 -2.97761 -0.00009 0.00000 -0.03566 -0.03556 -3.01317 D29 -0.87037 0.00018 0.00000 -0.02980 -0.02972 -0.90009 D30 1.17127 0.00016 0.00000 -0.02927 -0.02918 1.14209 D31 -0.93183 -0.00075 0.00000 -0.04186 -0.04180 -0.97363 D32 1.17542 -0.00049 0.00000 -0.03601 -0.03596 1.13945 D33 -3.06613 -0.00050 0.00000 -0.03548 -0.03542 -3.10155 D34 -0.35953 -0.00024 0.00000 0.04290 0.04295 -0.31659 D35 1.72024 0.00076 0.00000 0.04817 0.04814 1.76838 D36 -2.43682 0.00002 0.00000 0.04665 0.04667 -2.39015 D37 0.32898 0.00045 0.00000 -0.01977 -0.01988 0.30910 D38 -1.75015 -0.00046 0.00000 -0.02528 -0.02529 -1.77545 D39 2.40065 0.00030 0.00000 -0.01765 -0.01775 2.38289 D40 -1.13792 -0.00021 0.00000 -0.00690 -0.00679 -1.14471 D41 -2.97051 -0.00018 0.00000 -0.01390 -0.01406 -2.98457 D42 0.54454 0.00010 0.00000 0.02787 0.02760 0.57214 D43 1.75054 -0.00004 0.00000 -0.00681 -0.00664 1.74390 D44 -0.08205 -0.00001 0.00000 -0.01381 -0.01390 -0.09595 D45 -2.85019 0.00027 0.00000 0.02796 0.02775 -2.82243 D46 -0.01157 -0.00012 0.00000 -0.00428 -0.00432 -0.01588 D47 2.87612 0.00014 0.00000 0.00373 0.00376 2.87988 D48 -2.90023 -0.00031 0.00000 -0.00485 -0.00495 -2.90518 D49 -0.01254 -0.00005 0.00000 0.00315 0.00313 -0.00941 D50 1.29182 0.00006 0.00000 -0.03601 -0.03622 1.25559 D51 -2.87600 -0.00006 0.00000 -0.03950 -0.03969 -2.91569 D52 -0.87892 0.00010 0.00000 -0.03766 -0.03771 -0.91663 D53 -0.42199 -0.00018 0.00000 -0.07205 -0.07202 -0.49401 D54 1.69338 -0.00030 0.00000 -0.07554 -0.07549 1.61789 D55 -2.59272 -0.00014 0.00000 -0.07370 -0.07350 -2.66622 D56 3.08303 0.00003 0.00000 -0.03233 -0.03250 3.05053 D57 -1.08479 -0.00009 0.00000 -0.03582 -0.03597 -1.12076 D58 0.91230 0.00006 0.00000 -0.03398 -0.03399 0.87831 D59 1.17102 0.00042 0.00000 -0.00900 -0.00902 1.16200 D60 -1.71530 0.00019 0.00000 -0.01715 -0.01724 -1.73254 D61 3.00565 0.00016 0.00000 -0.01349 -0.01344 2.99221 D62 0.11933 -0.00007 0.00000 -0.02164 -0.02166 0.09767 D63 -0.60991 0.00014 0.00000 0.02311 0.02333 -0.58659 D64 2.78696 -0.00009 0.00000 0.01495 0.01510 2.80206 D65 3.05221 -0.00010 0.00000 -0.04329 -0.04308 3.00913 D66 1.04798 -0.00025 0.00000 -0.04074 -0.04067 1.00730 D67 -1.12897 -0.00029 0.00000 -0.04119 -0.04099 -1.16996 D68 -1.42891 0.00009 0.00000 -0.07093 -0.07093 -1.49984 D69 2.85004 -0.00006 0.00000 -0.06838 -0.06853 2.78151 D70 0.67309 -0.00010 0.00000 -0.06883 -0.06885 0.60425 D71 1.25092 0.00017 0.00000 -0.03413 -0.03407 1.21685 D72 -0.75331 0.00003 0.00000 -0.03158 -0.03166 -0.78498 D73 -2.93026 -0.00002 0.00000 -0.03204 -0.03198 -2.96224 D74 -0.15937 0.00013 0.00000 0.08629 0.08634 -0.07304 D75 -2.26978 0.00013 0.00000 0.09337 0.09343 -2.17636 D76 1.99929 0.00022 0.00000 0.09049 0.09039 2.08967 D77 1.92513 0.00017 0.00000 0.09272 0.09270 2.01783 D78 -0.18528 0.00018 0.00000 0.09980 0.09979 -0.08549 D79 -2.19939 0.00026 0.00000 0.09692 0.09675 -2.10264 D80 -2.33346 0.00002 0.00000 0.08808 0.08823 -2.24523 D81 1.83932 0.00002 0.00000 0.09516 0.09532 1.93463 D82 -0.17480 0.00011 0.00000 0.09228 0.09228 -0.08252 Item Value Threshold Converged? Maximum Force 0.004153 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.147076 0.001800 NO RMS Displacement 0.031925 0.001200 NO Predicted change in Energy=-3.468736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712040 0.674696 -0.883537 2 1 0 -0.377888 1.309669 -1.692681 3 6 0 -0.721700 -0.708894 -0.855315 4 1 0 -0.404471 -1.382675 -1.639401 5 8 0 -1.780947 -1.135300 -0.058431 6 8 0 -1.774054 1.151455 -0.118084 7 6 0 -2.577831 0.017073 0.173755 8 1 0 -3.461955 0.001978 -0.488183 9 1 0 -2.882872 0.045538 1.223383 10 6 0 0.798071 -0.708217 1.530242 11 6 0 1.125014 -1.368187 0.359600 12 6 0 1.091900 1.364741 0.355077 13 6 0 0.771149 0.702849 1.526045 14 1 0 0.344244 -1.253951 2.353574 15 1 0 1.004658 -2.449566 0.313036 16 1 0 0.939510 2.441304 0.297582 17 1 0 0.289050 1.235733 2.341727 18 6 0 2.126163 0.786486 -0.588611 19 1 0 3.115543 1.124487 -0.250376 20 1 0 2.002160 1.206074 -1.595624 21 6 0 2.105221 -0.769905 -0.628354 22 1 0 3.108606 -1.151032 -0.393987 23 1 0 1.887184 -1.134678 -1.641531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081464 0.000000 3 C 1.383911 2.212235 0.000000 4 H 2.213301 2.693003 1.081391 0.000000 5 O 2.258196 3.258408 1.392426 2.110769 0.000000 6 O 1.393230 2.110371 2.260941 3.257603 2.287544 7 C 2.243103 3.161351 2.243042 3.157582 1.420176 8 H 2.858476 3.559823 2.854667 3.548349 2.074579 9 H 3.089897 4.046777 3.092058 4.046950 2.061957 10 C 3.165314 3.980198 2.828531 3.456536 3.059022 11 C 3.015548 3.693438 2.306738 2.517050 2.945097 12 C 2.294456 2.521234 3.009012 3.710170 3.830724 13 C 2.829616 3.471125 3.145233 3.968821 3.521725 14 H 3.913349 4.844152 3.424952 4.064603 3.216875 15 H 3.760299 4.479529 2.715750 2.633612 3.102398 16 H 2.691386 2.641454 3.743332 4.492327 4.507741 17 H 3.423342 4.089831 3.876115 4.815227 3.958212 18 C 2.855674 2.786209 3.227633 3.494786 4.386327 19 H 3.905585 3.783991 4.295540 4.539355 5.396211 20 H 2.855926 2.384278 3.410949 3.534884 4.707111 21 C 3.176310 3.409288 2.836673 2.774212 3.944696 22 H 4.262661 4.460639 3.883240 3.734491 4.901078 23 H 3.256433 3.332867 2.757844 2.305036 3.995171 6 7 8 9 10 6 O 0.000000 7 C 1.420581 0.000000 8 H 2.075399 1.104565 0.000000 9 H 2.062054 1.093426 1.807399 0.000000 10 C 3.576477 3.709827 4.767205 3.769835 0.000000 11 C 3.870578 3.957847 4.861726 4.336807 1.383060 12 C 2.912570 3.913568 4.827609 4.277040 2.400938 13 C 3.063081 3.676227 4.739990 3.724988 1.411329 14 H 4.047501 3.860782 4.913257 3.657907 1.087042 15 H 4.568857 4.351774 5.157776 4.708203 2.134611 16 H 3.033136 4.273630 5.093194 4.605150 3.385106 17 H 3.211569 3.795292 4.858043 3.567681 2.167153 18 C 3.945414 4.827086 5.643811 5.377989 2.913333 19 H 4.891460 5.815562 6.676830 6.270333 3.449649 20 H 4.055355 5.051807 5.703756 5.758228 3.858158 21 C 4.358987 4.815983 5.622179 5.382839 2.524279 22 H 5.405362 5.832870 6.671625 6.320244 3.039295 23 H 4.577331 4.955619 5.588872 5.688065 3.380559 11 12 13 14 15 11 C 0.000000 12 C 2.733133 0.000000 13 C 2.403124 1.382804 0.000000 14 H 2.144431 3.377948 2.167053 0.000000 15 H 1.089052 3.815536 3.385799 2.455492 0.000000 16 H 3.814510 1.088814 2.135344 4.270405 4.891328 17 H 3.377583 2.146623 1.087071 2.490324 4.267213 18 C 2.558129 1.514802 2.512932 3.999385 3.541578 19 H 3.247722 2.125894 2.971469 4.485267 4.188928 20 H 3.349494 2.158468 3.393146 4.939290 4.242840 21 C 1.514860 2.559427 2.930902 3.496747 2.217818 22 H 2.132999 3.310183 3.547830 3.898895 2.571510 23 H 2.154056 3.296364 3.828260 4.284362 2.515574 16 17 18 19 20 16 H 0.000000 17 H 2.460697 0.000000 18 C 2.220790 3.487648 0.000000 19 H 2.601804 3.836722 1.098872 0.000000 20 H 2.497849 4.293992 1.097955 1.748133 0.000000 21 C 3.539506 4.017766 1.557039 2.179985 2.202435 22 H 4.253014 4.596811 2.181067 2.280057 2.867770 23 H 4.176828 4.902981 2.203775 2.923697 2.344023 21 22 23 21 C 0.000000 22 H 1.098621 0.000000 23 H 1.098693 1.745997 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753407 -0.686877 -0.892477 2 1 0 0.443616 -1.337210 -1.699111 3 6 0 0.757247 0.697022 -0.888235 4 1 0 0.458914 1.355741 -1.692283 5 8 0 1.792956 1.141599 -0.070610 6 8 0 1.796032 -1.145857 -0.090379 7 6 0 2.587462 -0.003263 0.203163 8 1 0 3.489130 0.003955 -0.434808 9 1 0 2.864062 -0.012197 1.260988 10 6 0 -0.826571 0.731597 1.455035 11 6 0 -1.124093 1.369739 0.264611 12 6 0 -1.080889 -1.362694 0.308838 13 6 0 -0.794392 -0.679205 1.476275 14 1 0 -0.397207 1.293445 2.280647 15 1 0 -1.006470 2.450631 0.202388 16 1 0 -0.923066 -2.439457 0.274340 17 1 0 -0.332621 -1.195819 2.313891 18 6 0 -2.091316 -0.805222 -0.672431 19 1 0 -3.088253 -1.141362 -0.355185 20 1 0 -1.938551 -1.241757 -1.668225 21 6 0 -2.074988 0.750315 -0.738840 22 1 0 -3.085739 1.131322 -0.538377 23 1 0 -1.830922 1.098295 -1.751987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548735 1.0000991 0.9281917 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3230040873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.013172 0.002723 0.005027 Ang= -1.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490541934 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 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 0.000573916 -0.000310372 0.000114304 2 1 -0.000090115 -0.000010139 -0.000049171 3 6 -0.000257539 0.000364783 -0.000154850 4 1 0.000092947 -0.000033826 0.000074562 5 8 0.000110315 -0.000136640 -0.000112884 6 8 -0.000493742 -0.000166670 -0.000080779 7 6 -0.000027457 0.000280239 0.000190025 8 1 -0.000008760 0.000081514 -0.000002451 9 1 -0.000056136 -0.000085629 0.000015691 10 6 0.000118897 -0.000150043 -0.000271434 11 6 0.000053758 0.000166503 0.000175336 12 6 0.000007411 -0.000083335 -0.000098617 13 6 -0.000017611 0.000042936 0.000107116 14 1 0.000034118 -0.000024100 0.000022358 15 1 -0.000147074 0.000039970 -0.000076799 16 1 0.000078591 0.000010854 0.000014890 17 1 0.000046141 0.000007678 0.000006599 18 6 0.000122989 0.000102471 0.000103928 19 1 0.000000752 0.000083248 -0.000152409 20 1 -0.000140288 -0.000005421 0.000019682 21 6 -0.000138280 -0.000110826 0.000023012 22 1 -0.000009230 0.000014258 0.000124049 23 1 0.000146397 -0.000077453 0.000007841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573916 RMS 0.000149714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354634 RMS 0.000065033 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00040 0.00292 0.00421 0.00490 Eigenvalues --- 0.01344 0.01459 0.01499 0.01619 0.02301 Eigenvalues --- 0.02372 0.02528 0.02874 0.03205 0.03497 Eigenvalues --- 0.03607 0.04079 0.04362 0.04643 0.05184 Eigenvalues --- 0.05189 0.05477 0.07144 0.07199 0.07503 Eigenvalues --- 0.07523 0.07948 0.08524 0.09144 0.09438 Eigenvalues --- 0.09630 0.10218 0.10658 0.10959 0.11806 Eigenvalues --- 0.11867 0.12624 0.14560 0.18583 0.18975 Eigenvalues --- 0.23088 0.25512 0.25766 0.25878 0.28656 Eigenvalues --- 0.29106 0.29884 0.30414 0.31509 0.31910 Eigenvalues --- 0.31981 0.32770 0.33995 0.35270 0.35273 Eigenvalues --- 0.35972 0.36065 0.37854 0.38792 0.39253 Eigenvalues --- 0.41525 0.41573 0.43842 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 -0.56493 -0.56324 0.17272 -0.17191 -0.15679 D23 R2 D42 D63 D7 1 0.15581 0.12239 0.11754 -0.11598 -0.11464 RFO step: Lambda0=1.185607169D-07 Lambda=-1.53745840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04244947 RMS(Int)= 0.00113233 Iteration 2 RMS(Cart)= 0.00141548 RMS(Int)= 0.00029606 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00029605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 0.00000 0.00000 0.00076 0.00076 2.04443 R2 2.61521 -0.00025 0.00000 -0.00239 -0.00260 2.61261 R3 2.63282 0.00035 0.00000 0.00561 0.00558 2.63841 R4 4.33589 0.00008 0.00000 -0.02638 -0.02640 4.30949 R5 2.04353 -0.00001 0.00000 -0.00095 -0.00095 2.04258 R6 2.63130 0.00004 0.00000 -0.00348 -0.00353 2.62778 R7 4.35910 0.00007 0.00000 0.02805 0.02802 4.38712 R8 2.68374 0.00016 0.00000 0.00468 0.00477 2.68851 R9 2.68451 -0.00018 0.00000 -0.00389 -0.00379 2.68072 R10 2.08733 0.00001 0.00000 -0.00010 -0.00010 2.08723 R11 2.06627 0.00003 0.00000 0.00074 0.00074 2.06702 R12 2.61360 -0.00026 0.00000 -0.00391 -0.00398 2.60962 R13 2.66702 0.00004 0.00000 0.00052 0.00040 2.66742 R14 2.05421 0.00002 0.00000 0.00042 0.00042 2.05464 R15 2.05801 -0.00002 0.00000 -0.00064 -0.00064 2.05737 R16 2.86267 -0.00010 0.00000 -0.00230 -0.00222 2.86045 R17 2.61312 0.00003 0.00000 0.00270 0.00265 2.61577 R18 2.05756 0.00000 0.00000 0.00053 0.00053 2.05809 R19 2.86256 -0.00007 0.00000 0.00052 0.00062 2.86318 R20 2.05427 -0.00001 0.00000 -0.00027 -0.00027 2.05400 R21 2.07657 -0.00002 0.00000 -0.00095 -0.00095 2.07562 R22 2.07483 -0.00001 0.00000 0.00106 0.00106 2.07590 R23 2.94238 0.00008 0.00000 0.00216 0.00238 2.94476 R24 2.07609 0.00001 0.00000 0.00073 0.00073 2.07683 R25 2.07623 -0.00001 0.00000 -0.00114 -0.00114 2.07509 A1 2.21984 0.00001 0.00000 -0.00641 -0.00677 2.21306 A2 2.03272 0.00001 0.00000 -0.00484 -0.00502 2.02770 A3 1.55519 -0.00003 0.00000 0.00008 0.00039 1.55558 A4 1.90243 -0.00008 0.00000 -0.00550 -0.00551 1.89693 A5 1.87041 0.00004 0.00000 0.00911 0.00857 1.87898 A6 1.77196 0.00013 0.00000 0.02416 0.02442 1.79638 A7 2.22193 0.00003 0.00000 0.00680 0.00644 2.22838 A8 1.89984 0.00003 0.00000 0.00665 0.00678 1.90663 A9 1.86596 -0.00002 0.00000 -0.00774 -0.00825 1.85771 A10 2.03456 -0.00005 0.00000 0.00012 -0.00003 2.03452 A11 1.53974 -0.00005 0.00000 -0.00578 -0.00550 1.53424 A12 1.79268 0.00004 0.00000 -0.01304 -0.01273 1.77996 A13 1.84620 0.00009 0.00000 0.00087 0.00062 1.84682 A14 1.84514 0.00011 0.00000 0.00636 0.00619 1.85132 A15 1.87222 -0.00014 0.00000 0.00033 0.00027 1.87249 A16 1.91779 0.00006 0.00000 -0.00009 -0.00004 1.91774 A17 1.91198 0.00002 0.00000 -0.00243 -0.00245 1.90953 A18 1.91844 -0.00006 0.00000 -0.00156 -0.00150 1.91694 A19 1.91162 0.00015 0.00000 0.00572 0.00569 1.91732 A20 1.93085 -0.00003 0.00000 -0.00188 -0.00188 1.92897 A21 2.07041 0.00005 0.00000 0.00051 0.00011 2.07052 A22 2.09464 -0.00003 0.00000 0.00233 0.00249 2.09713 A23 2.09005 -0.00002 0.00000 -0.00021 -0.00004 2.09001 A24 1.69124 0.00006 0.00000 0.00272 0.00297 1.69422 A25 1.74447 -0.00005 0.00000 -0.01406 -0.01394 1.73053 A26 1.63249 -0.00001 0.00000 0.01128 0.01089 1.64338 A27 2.07588 0.00000 0.00000 0.00372 0.00369 2.07958 A28 2.11357 0.00001 0.00000 -0.00866 -0.00912 2.10445 A29 2.02171 -0.00001 0.00000 0.00473 0.00525 2.02695 A30 1.70198 0.00002 0.00000 0.00507 0.00535 1.70733 A31 1.73029 0.00003 0.00000 0.00918 0.00928 1.73957 A32 1.65660 -0.00001 0.00000 -0.01273 -0.01318 1.64342 A33 2.07776 0.00001 0.00000 -0.00316 -0.00324 2.07452 A34 2.09809 0.00001 0.00000 0.00934 0.00895 2.10704 A35 2.02651 -0.00004 0.00000 -0.00680 -0.00630 2.02021 A36 2.06765 -0.00007 0.00000 -0.00068 -0.00104 2.06662 A37 2.09017 0.00003 0.00000 0.00074 0.00090 2.09107 A38 2.09859 0.00003 0.00000 -0.00220 -0.00205 2.09654 A39 1.88133 0.00002 0.00000 0.00699 0.00745 1.88878 A40 1.92664 -0.00001 0.00000 -0.00716 -0.00666 1.91998 A41 1.96958 -0.00006 0.00000 -0.00059 -0.00215 1.96743 A42 1.84050 -0.00002 0.00000 -0.00249 -0.00272 1.83779 A43 1.90438 0.00006 0.00000 0.00297 0.00345 1.90782 A44 1.93592 0.00003 0.00000 0.00052 0.00093 1.93685 A45 1.96799 0.00002 0.00000 0.00337 0.00179 1.96979 A46 1.89107 -0.00002 0.00000 -0.00836 -0.00790 1.88317 A47 1.91971 -0.00001 0.00000 0.00494 0.00545 1.92516 A48 1.90608 0.00002 0.00000 -0.00171 -0.00122 1.90486 A49 1.93700 0.00001 0.00000 0.00000 0.00042 1.93742 A50 1.83671 -0.00001 0.00000 0.00129 0.00106 1.83778 D1 -0.00909 0.00009 0.00000 0.06068 0.06069 0.05160 D2 -2.60439 0.00006 0.00000 0.03393 0.03380 -2.57059 D3 1.75377 0.00002 0.00000 0.04960 0.04931 1.80308 D4 2.58326 -0.00004 0.00000 0.02640 0.02657 2.60983 D5 -0.01203 -0.00006 0.00000 -0.00035 -0.00032 -0.01235 D6 -1.93707 -0.00011 0.00000 0.01532 0.01519 -1.92187 D7 -1.79542 0.00009 0.00000 0.05597 0.05626 -1.73916 D8 1.89247 0.00007 0.00000 0.02922 0.02937 1.92184 D9 -0.03256 0.00002 0.00000 0.04489 0.04488 0.01232 D10 2.47386 -0.00004 0.00000 -0.01686 -0.01686 2.45701 D11 -0.18457 0.00006 0.00000 0.01381 0.01378 -0.17079 D12 -2.15471 -0.00001 0.00000 -0.00548 -0.00512 -2.15982 D13 3.06432 0.00001 0.00000 -0.03219 -0.03211 3.03221 D14 0.94989 -0.00001 0.00000 -0.03255 -0.03258 0.91731 D15 -1.10031 0.00002 0.00000 -0.02434 -0.02473 -1.12503 D16 -0.96927 0.00001 0.00000 -0.03694 -0.03724 -1.00651 D17 -3.08370 -0.00001 0.00000 -0.03730 -0.03771 -3.12141 D18 1.14929 0.00003 0.00000 -0.02909 -0.02986 1.11943 D19 1.02484 0.00000 0.00000 -0.02932 -0.02929 0.99555 D20 -1.08960 -0.00002 0.00000 -0.02969 -0.02976 -1.11936 D21 -3.13979 0.00001 0.00000 -0.02147 -0.02191 3.12149 D22 0.20368 0.00001 0.00000 -0.01417 -0.01413 0.18955 D23 -2.45763 -0.00003 0.00000 -0.03976 -0.03966 -2.49728 D24 2.17744 0.00002 0.00000 -0.02639 -0.02676 2.15069 D25 1.02492 -0.00001 0.00000 -0.03983 -0.03956 0.98537 D26 3.13801 -0.00001 0.00000 -0.03865 -0.03831 3.09969 D27 -1.10300 -0.00003 0.00000 -0.03345 -0.03275 -1.13574 D28 -3.01317 0.00000 0.00000 -0.03626 -0.03630 -3.04947 D29 -0.90009 0.00000 0.00000 -0.03509 -0.03506 -0.93514 D30 1.14209 -0.00002 0.00000 -0.02989 -0.02949 1.11260 D31 -0.97363 -0.00005 0.00000 -0.03855 -0.03852 -1.01214 D32 1.13945 -0.00005 0.00000 -0.03737 -0.03727 1.10218 D33 -3.10155 -0.00007 0.00000 -0.03217 -0.03170 -3.13325 D34 -0.31659 0.00005 0.00000 0.02340 0.02330 -0.29328 D35 1.76838 -0.00007 0.00000 0.02167 0.02163 1.79001 D36 -2.39015 -0.00006 0.00000 0.01771 0.01770 -2.37245 D37 0.30910 -0.00009 0.00000 -0.02271 -0.02264 0.28646 D38 -1.77545 -0.00005 0.00000 -0.02193 -0.02190 -1.79735 D39 2.38289 -0.00007 0.00000 -0.02228 -0.02228 2.36062 D40 -1.14471 0.00001 0.00000 -0.01018 -0.00998 -1.15469 D41 -2.98457 0.00004 0.00000 0.00367 0.00360 -2.98096 D42 0.57214 0.00004 0.00000 0.00308 0.00280 0.57494 D43 1.74390 0.00001 0.00000 0.00142 0.00165 1.74555 D44 -0.09595 0.00004 0.00000 0.01527 0.01523 -0.08073 D45 -2.82243 0.00004 0.00000 0.01468 0.01443 -2.80801 D46 -0.01588 0.00002 0.00000 0.03608 0.03607 0.02019 D47 2.87988 0.00000 0.00000 0.02609 0.02610 2.90598 D48 -2.90518 0.00002 0.00000 0.02414 0.02412 -2.88106 D49 -0.00941 0.00000 0.00000 0.01415 0.01414 0.00473 D50 1.25559 -0.00001 0.00000 -0.06654 -0.06669 1.18890 D51 -2.91569 0.00001 0.00000 -0.07230 -0.07251 -2.98820 D52 -0.91663 -0.00002 0.00000 -0.07275 -0.07273 -0.98936 D53 -0.49401 -0.00007 0.00000 -0.07531 -0.07531 -0.56931 D54 1.61789 -0.00005 0.00000 -0.08107 -0.08112 1.53677 D55 -2.66622 -0.00008 0.00000 -0.08152 -0.08135 -2.74757 D56 3.05053 -0.00007 0.00000 -0.07578 -0.07587 2.97466 D57 -1.12076 -0.00005 0.00000 -0.08154 -0.08168 -1.20244 D58 0.87831 -0.00008 0.00000 -0.08199 -0.08191 0.79640 D59 1.16200 -0.00006 0.00000 -0.01454 -0.01473 1.14727 D60 -1.73254 -0.00004 0.00000 -0.00493 -0.00515 -1.73769 D61 2.99221 -0.00001 0.00000 -0.00153 -0.00146 2.99075 D62 0.09767 0.00000 0.00000 0.00808 0.00811 0.10578 D63 -0.58659 -0.00006 0.00000 -0.00485 -0.00458 -0.59117 D64 2.80206 -0.00004 0.00000 0.00476 0.00500 2.80705 D65 3.00913 -0.00005 0.00000 -0.07688 -0.07669 2.93245 D66 1.00730 -0.00002 0.00000 -0.07406 -0.07408 0.93322 D67 -1.16996 -0.00001 0.00000 -0.06879 -0.06863 -1.23859 D68 -1.49984 -0.00003 0.00000 -0.07677 -0.07671 -1.57655 D69 2.78151 -0.00001 0.00000 -0.07395 -0.07410 2.70741 D70 0.60425 0.00001 0.00000 -0.06868 -0.06865 0.53560 D71 1.21685 -0.00006 0.00000 -0.07927 -0.07914 1.13771 D72 -0.78498 -0.00004 0.00000 -0.07645 -0.07654 -0.86151 D73 -2.96224 -0.00002 0.00000 -0.07118 -0.07109 -3.03332 D74 -0.07304 0.00003 0.00000 0.09981 0.09979 0.02675 D75 -2.17636 0.00004 0.00000 0.10937 0.10945 -2.06691 D76 2.08967 0.00004 0.00000 0.10882 0.10864 2.19832 D77 2.01783 0.00005 0.00000 0.11028 0.11018 2.12801 D78 -0.08549 0.00006 0.00000 0.11984 0.11984 0.03435 D79 -2.10264 0.00006 0.00000 0.11928 0.11903 -1.98361 D80 -2.24523 0.00008 0.00000 0.10931 0.10946 -2.13577 D81 1.93463 0.00008 0.00000 0.11887 0.11912 2.05375 D82 -0.08252 0.00008 0.00000 0.11831 0.11831 0.03579 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.200851 0.001800 NO RMS Displacement 0.042450 0.001200 NO Predicted change in Energy=-9.686965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710386 0.702756 -0.861374 2 1 0 -0.393870 1.361204 -1.659304 3 6 0 -0.721227 -0.679557 -0.883513 4 1 0 -0.378095 -1.330313 -1.675407 5 8 0 -1.784046 -1.141862 -0.115172 6 8 0 -1.783507 1.146139 -0.086034 7 6 0 -2.580240 0.001401 0.173098 8 1 0 -3.472904 0.011086 -0.477293 9 1 0 -2.873619 -0.016264 1.226691 10 6 0 0.783063 -0.708794 1.529430 11 6 0 1.111277 -1.370980 0.362890 12 6 0 1.103420 1.360916 0.354165 13 6 0 0.790483 0.702723 1.530974 14 1 0 0.313206 -1.246730 2.349191 15 1 0 0.963650 -2.448080 0.304968 16 1 0 0.973971 2.441201 0.305610 17 1 0 0.330616 1.244579 2.353365 18 6 0 2.106245 0.773784 -0.618065 19 1 0 3.102900 1.152270 -0.353787 20 1 0 1.912368 1.150853 -1.631462 21 6 0 2.124348 -0.784263 -0.596636 22 1 0 3.121166 -1.128840 -0.287701 23 1 0 1.975900 -1.193550 -1.604729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081863 0.000000 3 C 1.382533 2.207650 0.000000 4 H 2.215047 2.691611 1.080888 0.000000 5 O 2.261013 3.253040 1.390560 2.108683 0.000000 6 O 1.396184 2.110100 2.257781 3.260997 2.288187 7 C 2.249085 3.160217 2.244116 3.168576 1.422700 8 H 2.873575 3.563765 2.865960 3.579479 2.076695 9 H 3.091372 4.046670 3.086374 4.046793 2.062701 10 C 3.152587 3.979709 2.843595 3.464903 3.079336 11 C 3.019546 3.717468 2.321564 2.524785 2.943456 12 C 2.280483 2.509171 3.004116 3.681951 3.849888 13 C 2.824170 3.466146 3.166341 3.972366 3.569383 14 H 3.893066 4.834181 3.441237 4.084394 3.237677 15 H 3.753734 4.495761 2.716426 2.640373 3.071247 16 H 2.687211 2.626456 3.745242 4.469545 4.541152 17 H 3.422252 4.079215 3.909738 4.833565 4.032441 18 C 2.828012 2.771248 3.190182 3.423031 4.365428 19 H 3.873094 3.738373 4.273189 4.475179 5.403908 20 H 2.769957 2.315978 3.293274 3.377031 4.606425 21 C 3.212013 3.474725 2.861916 2.779234 3.954141 22 H 4.285398 4.520740 3.914184 3.769768 4.908263 23 H 3.371154 3.485047 2.838809 2.359023 4.044582 6 7 8 9 10 6 O 0.000000 7 C 1.418576 0.000000 8 H 2.072557 1.104514 0.000000 9 H 2.064648 1.093819 1.806502 0.000000 10 C 3.554966 3.695378 4.760086 3.733975 0.000000 11 C 3.862279 3.942937 4.861145 4.296603 1.380952 12 C 2.928183 3.930702 4.843151 4.298229 2.401578 13 C 3.071931 3.701007 4.763189 3.746355 1.411538 14 H 4.006538 3.829523 4.889350 3.595818 1.087267 15 H 4.540723 4.310047 5.132489 4.635508 2.134721 16 H 3.071523 4.313073 5.127679 4.657410 3.384767 17 H 3.229532 3.843454 4.899071 3.623016 2.167774 18 C 3.943587 4.815148 5.632799 5.369017 2.925847 19 H 4.893741 5.822387 6.675235 6.291435 3.520186 20 H 4.005978 4.976063 5.624262 5.695337 3.837298 21 C 4.388451 4.831450 5.654738 5.375315 2.514935 22 H 5.410362 5.830593 6.694560 6.282408 2.990841 23 H 4.681209 5.034579 5.693130 5.737662 3.388333 11 12 13 14 15 11 C 0.000000 12 C 2.731922 0.000000 13 C 2.401578 1.384207 0.000000 14 H 2.144235 3.377038 2.167404 0.000000 15 H 1.088712 3.811877 3.385357 2.458692 0.000000 16 H 3.815083 1.089096 2.134828 4.267747 4.889292 17 H 3.378250 2.146524 1.086928 2.491373 4.269941 18 C 2.559736 1.515128 2.520843 4.012739 3.540893 19 H 3.293475 2.131349 3.016901 4.565488 4.239442 20 H 3.313432 2.154353 3.385328 4.914399 4.195491 21 C 1.513684 2.558927 2.918398 3.488840 2.220000 22 H 2.126395 3.268359 3.477684 3.853795 2.597408 23 H 2.156520 3.335234 3.851454 4.289623 2.499088 16 17 18 19 20 16 H 0.000000 17 H 2.457460 0.000000 18 C 2.217093 3.493409 0.000000 19 H 2.574585 3.875920 1.098370 0.000000 20 H 2.509549 4.288307 1.098518 1.746374 0.000000 21 C 3.541332 4.004520 1.558299 2.183277 2.204648 22 H 4.208047 4.516140 2.181555 2.282140 2.909276 23 H 4.226662 4.931323 2.204744 2.887535 2.345416 21 22 23 21 C 0.000000 22 H 1.099009 0.000000 23 H 1.098092 1.746536 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753257 -0.701820 -0.876057 2 1 0 0.463696 -1.363746 -1.681313 3 6 0 0.758963 0.680462 -0.901730 4 1 0 0.437125 1.327626 -1.705420 5 8 0 1.796197 1.149360 -0.103020 6 8 0 1.804376 -1.138536 -0.067504 7 6 0 2.588130 0.010287 0.212304 8 1 0 3.500021 0.002682 -0.410871 9 1 0 2.849548 0.032022 1.274203 10 6 0 -0.817468 0.709714 1.464711 11 6 0 -1.113153 1.367371 0.286965 12 6 0 -1.093579 -1.364481 0.286130 13 6 0 -0.819011 -0.701813 1.469984 14 1 0 -0.374789 1.251844 2.296745 15 1 0 -0.968366 2.444933 0.230500 16 1 0 -0.958196 -2.444328 0.244522 17 1 0 -0.381867 -1.239497 2.307369 18 6 0 -2.069103 -0.784243 -0.717508 19 1 0 -3.071674 -1.166280 -0.482315 20 1 0 -1.843195 -1.163186 -1.723545 21 6 0 -2.094379 0.773764 -0.700997 22 1 0 -3.101490 1.114899 -0.423196 23 1 0 -1.917336 1.180987 -1.705303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526847 0.9977882 0.9266489 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9853622136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004689 0.000903 0.000203 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490526674 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0093 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 -0.002143599 0.000761189 -0.000334297 2 1 0.000315609 0.000110672 0.000236249 3 6 0.001249991 -0.000914201 0.000743294 4 1 -0.000295119 0.000108318 -0.000245284 5 8 -0.000769088 0.000376153 0.000000243 6 8 0.001551704 0.000552635 0.000176254 7 6 0.000105912 -0.000912161 -0.000505086 8 1 -0.000022404 -0.000293373 0.000047946 9 1 0.000187122 0.000292386 -0.000038669 10 6 -0.000147581 0.000370477 0.000944267 11 6 -0.000374734 -0.000377127 -0.000832459 12 6 0.000320722 0.000169103 0.000570822 13 6 -0.000082246 -0.000047011 -0.000543531 14 1 -0.000035744 0.000058307 -0.000043474 15 1 0.000303720 -0.000100032 0.000184617 16 1 -0.000226305 -0.000037718 -0.000103918 17 1 -0.000062395 0.000008453 0.000016952 18 6 -0.000432301 -0.000347924 -0.000184557 19 1 0.000082776 -0.000129969 0.000189999 20 1 0.000141419 -0.000056789 -0.000050739 21 6 0.000482228 0.000248530 -0.000066026 22 1 0.000002345 0.000063004 -0.000099271 23 1 -0.000152033 0.000097079 -0.000063333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143599 RMS 0.000498190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091514 RMS 0.000185650 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 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00031 0.00090 0.00342 0.00495 Eigenvalues --- 0.01345 0.01458 0.01499 0.01618 0.02299 Eigenvalues --- 0.02378 0.02529 0.02873 0.03202 0.03521 Eigenvalues --- 0.03616 0.04080 0.04362 0.04644 0.05183 Eigenvalues --- 0.05189 0.05477 0.07122 0.07199 0.07504 Eigenvalues --- 0.07516 0.07948 0.08524 0.09138 0.09466 Eigenvalues --- 0.09628 0.10197 0.10657 0.10969 0.11805 Eigenvalues --- 0.11868 0.12635 0.14566 0.18600 0.18977 Eigenvalues --- 0.23132 0.25513 0.25789 0.25891 0.28662 Eigenvalues --- 0.29205 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31983 0.32761 0.33992 0.35270 0.35273 Eigenvalues --- 0.35973 0.36064 0.37879 0.38792 0.39263 Eigenvalues --- 0.41534 0.41593 0.43845 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 -0.56569 -0.56184 0.17368 -0.17259 -0.15392 D23 R2 D63 D42 D3 1 0.15094 0.12267 -0.11709 0.11674 0.11313 RFO step: Lambda0=4.761520781D-07 Lambda=-1.22040850D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01291608 RMS(Int)= 0.00014597 Iteration 2 RMS(Cart)= 0.00016546 RMS(Int)= 0.00006123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04443 -0.00001 0.00000 -0.00080 -0.00080 2.04363 R2 2.61261 0.00067 0.00000 0.00171 0.00174 2.61435 R3 2.63841 -0.00109 0.00000 -0.00674 -0.00674 2.63166 R4 4.30949 -0.00010 0.00000 0.03861 0.03860 4.34809 R5 2.04258 0.00002 0.00000 0.00103 0.00103 2.04361 R6 2.62778 0.00004 0.00000 0.00569 0.00573 2.63351 R7 4.38712 -0.00012 0.00000 -0.03928 -0.03928 4.34784 R8 2.68851 -0.00056 0.00000 -0.00550 -0.00552 2.68299 R9 2.68072 0.00061 0.00000 0.00421 0.00414 2.68486 R10 2.08723 -0.00001 0.00000 0.00048 0.00048 2.08771 R11 2.06702 -0.00009 0.00000 -0.00094 -0.00094 2.06608 R12 2.60962 0.00081 0.00000 0.00362 0.00359 2.61322 R13 2.66742 -0.00007 0.00000 -0.00003 -0.00007 2.66735 R14 2.05464 -0.00005 0.00000 -0.00041 -0.00041 2.05422 R15 2.05737 0.00005 0.00000 0.00037 0.00037 2.05774 R16 2.86045 0.00026 0.00000 0.00178 0.00181 2.86226 R17 2.61577 -0.00025 0.00000 -0.00308 -0.00310 2.61267 R18 2.05809 -0.00001 0.00000 -0.00030 -0.00030 2.05779 R19 2.86318 0.00015 0.00000 -0.00118 -0.00115 2.86203 R20 2.05400 0.00004 0.00000 0.00026 0.00026 2.05426 R21 2.07562 0.00008 0.00000 0.00068 0.00068 2.07630 R22 2.07590 0.00000 0.00000 -0.00028 -0.00028 2.07562 R23 2.94476 -0.00027 0.00000 -0.00119 -0.00112 2.94364 R24 2.07683 -0.00004 0.00000 -0.00057 -0.00057 2.07626 R25 2.07509 0.00004 0.00000 0.00036 0.00036 2.07545 A1 2.21306 0.00002 0.00000 0.00879 0.00850 2.22156 A2 2.02770 -0.00006 0.00000 0.00692 0.00669 2.03439 A3 1.55558 -0.00001 0.00000 -0.01249 -0.01238 1.54319 A4 1.89693 0.00026 0.00000 0.00439 0.00419 1.90112 A5 1.87898 -0.00013 0.00000 -0.01115 -0.01114 1.86784 A6 1.79638 -0.00029 0.00000 -0.01155 -0.01153 1.78484 A7 2.22838 -0.00007 0.00000 -0.00679 -0.00702 2.22135 A8 1.90663 -0.00014 0.00000 -0.00597 -0.00604 1.90059 A9 1.85771 0.00005 0.00000 0.01117 0.01115 1.86886 A10 2.03452 0.00009 0.00000 -0.00099 -0.00115 2.03337 A11 1.53424 0.00013 0.00000 0.01209 0.01216 1.54640 A12 1.77996 0.00008 0.00000 0.00350 0.00360 1.78355 A13 1.84682 -0.00022 0.00000 -0.00219 -0.00235 1.84446 A14 1.85132 -0.00031 0.00000 -0.00724 -0.00749 1.84383 A15 1.87249 0.00037 0.00000 -0.00111 -0.00134 1.87115 A16 1.91774 -0.00020 0.00000 0.00015 0.00019 1.91794 A17 1.90953 -0.00002 0.00000 0.00358 0.00364 1.91317 A18 1.91694 0.00022 0.00000 0.00185 0.00191 1.91885 A19 1.91732 -0.00043 0.00000 -0.00619 -0.00614 1.91118 A20 1.92897 0.00006 0.00000 0.00164 0.00163 1.93060 A21 2.07052 -0.00018 0.00000 -0.00194 -0.00195 2.06856 A22 2.09713 0.00011 0.00000 0.00001 0.00001 2.09714 A23 2.09001 0.00006 0.00000 0.00040 0.00039 2.09041 A24 1.69422 -0.00011 0.00000 0.00498 0.00501 1.69923 A25 1.73053 0.00012 0.00000 0.00449 0.00450 1.73503 A26 1.64338 0.00006 0.00000 0.00216 0.00213 1.64550 A27 2.07958 0.00002 0.00000 -0.00222 -0.00226 2.07732 A28 2.10445 -0.00007 0.00000 0.00037 0.00032 2.10477 A29 2.02695 0.00003 0.00000 -0.00282 -0.00280 2.02415 A30 1.70733 -0.00001 0.00000 -0.00945 -0.00941 1.69792 A31 1.73957 -0.00012 0.00000 -0.00351 -0.00350 1.73607 A32 1.64342 0.00002 0.00000 -0.00030 -0.00035 1.64307 A33 2.07452 -0.00001 0.00000 0.00244 0.00236 2.07688 A34 2.10704 -0.00003 0.00000 0.00017 0.00011 2.10715 A35 2.02021 0.00009 0.00000 0.00312 0.00314 2.02336 A36 2.06662 0.00020 0.00000 0.00255 0.00255 2.06916 A37 2.09107 -0.00009 0.00000 -0.00094 -0.00095 2.09012 A38 2.09654 -0.00009 0.00000 -0.00008 -0.00009 2.09646 A39 1.88878 -0.00006 0.00000 -0.00235 -0.00234 1.88644 A40 1.91998 0.00003 0.00000 0.00245 0.00246 1.92244 A41 1.96743 0.00022 0.00000 0.00167 0.00163 1.96906 A42 1.83779 0.00007 0.00000 0.00021 0.00020 1.83799 A43 1.90782 -0.00016 0.00000 -0.00212 -0.00211 1.90571 A44 1.93685 -0.00011 0.00000 -0.00007 -0.00006 1.93679 A45 1.96979 -0.00009 0.00000 -0.00061 -0.00065 1.96914 A46 1.88317 0.00008 0.00000 0.00222 0.00223 1.88540 A47 1.92516 0.00004 0.00000 -0.00210 -0.00208 1.92308 A48 1.90486 -0.00005 0.00000 0.00063 0.00064 1.90550 A49 1.93742 0.00000 0.00000 -0.00065 -0.00064 1.93678 A50 1.83778 0.00002 0.00000 0.00073 0.00072 1.83850 D1 0.05160 -0.00033 0.00000 -0.04996 -0.04995 0.00165 D2 -2.57059 -0.00011 0.00000 -0.02069 -0.02075 -2.59134 D3 1.80308 -0.00015 0.00000 -0.02740 -0.02749 1.77558 D4 2.60983 0.00006 0.00000 -0.01151 -0.01138 2.59845 D5 -0.01235 0.00029 0.00000 0.01775 0.01781 0.00546 D6 -1.92187 0.00024 0.00000 0.01105 0.01107 -1.91080 D7 -1.73916 -0.00021 0.00000 -0.02818 -0.02808 -1.76724 D8 1.92184 0.00001 0.00000 0.00109 0.00112 1.92296 D9 0.01232 -0.00003 0.00000 -0.00562 -0.00562 0.00670 D10 2.45701 0.00013 0.00000 -0.00047 -0.00040 2.45660 D11 -0.17079 -0.00023 0.00000 -0.03513 -0.03510 -0.20589 D12 -2.15982 -0.00005 0.00000 -0.01885 -0.01879 -2.17861 D13 3.03221 -0.00007 0.00000 0.00215 0.00213 3.03434 D14 0.91731 -0.00002 0.00000 0.00319 0.00316 0.92047 D15 -1.12503 -0.00009 0.00000 0.00064 0.00060 -1.12444 D16 -1.00651 -0.00008 0.00000 0.00405 0.00402 -1.00249 D17 -3.12141 -0.00003 0.00000 0.00509 0.00505 -3.11636 D18 1.11943 -0.00011 0.00000 0.00254 0.00249 1.12192 D19 0.99555 0.00003 0.00000 -0.00074 -0.00077 0.99478 D20 -1.11936 0.00007 0.00000 0.00030 0.00027 -1.11909 D21 3.12149 0.00000 0.00000 -0.00225 -0.00229 3.11919 D22 0.18955 -0.00015 0.00000 0.00789 0.00791 0.19746 D23 -2.49728 0.00010 0.00000 0.03524 0.03533 -2.46196 D24 2.15069 -0.00011 0.00000 0.01984 0.01983 2.17051 D25 0.98537 -0.00003 0.00000 0.00523 0.00525 0.99061 D26 3.09969 -0.00001 0.00000 0.00533 0.00534 3.10503 D27 -1.13574 0.00005 0.00000 0.00365 0.00369 -1.13206 D28 -3.04947 -0.00005 0.00000 0.00439 0.00444 -3.04503 D29 -0.93514 -0.00003 0.00000 0.00448 0.00453 -0.93061 D30 1.11260 0.00003 0.00000 0.00280 0.00288 1.11549 D31 -1.01214 0.00008 0.00000 0.00625 0.00626 -1.00589 D32 1.10218 0.00010 0.00000 0.00634 0.00635 1.10853 D33 -3.13325 0.00016 0.00000 0.00466 0.00470 -3.12856 D34 -0.29328 -0.00005 0.00000 -0.03016 -0.03016 -0.32344 D35 1.79001 0.00032 0.00000 -0.02851 -0.02855 1.76146 D36 -2.37245 0.00026 0.00000 -0.02410 -0.02406 -2.39651 D37 0.28646 0.00024 0.00000 0.04024 0.04022 0.32668 D38 -1.79735 0.00014 0.00000 0.03968 0.03971 -1.75764 D39 2.36062 0.00020 0.00000 0.04045 0.04041 2.40103 D40 -1.15469 0.00000 0.00000 0.00149 0.00150 -1.15319 D41 -2.98096 -0.00009 0.00000 -0.00623 -0.00623 -2.98719 D42 0.57494 -0.00002 0.00000 0.00721 0.00719 0.58213 D43 1.74555 -0.00002 0.00000 -0.00557 -0.00556 1.73999 D44 -0.08073 -0.00010 0.00000 -0.01329 -0.01329 -0.09401 D45 -2.80801 -0.00003 0.00000 0.00015 0.00013 -2.80788 D46 0.02019 -0.00006 0.00000 -0.01720 -0.01720 0.00298 D47 2.90598 0.00001 0.00000 -0.01054 -0.01055 2.89543 D48 -2.88106 -0.00005 0.00000 -0.01012 -0.01012 -2.89118 D49 0.00473 0.00002 0.00000 -0.00346 -0.00346 0.00127 D50 1.18890 -0.00004 0.00000 0.01726 0.01726 1.20616 D51 -2.98820 -0.00009 0.00000 0.01918 0.01918 -2.96901 D52 -0.98936 -0.00001 0.00000 0.02018 0.02018 -0.96918 D53 -0.56931 0.00006 0.00000 0.01000 0.01000 -0.55932 D54 1.53677 0.00001 0.00000 0.01192 0.01192 1.54869 D55 -2.74757 0.00010 0.00000 0.01292 0.01292 -2.73466 D56 2.97466 0.00014 0.00000 0.02293 0.02293 2.99759 D57 -1.20244 0.00008 0.00000 0.02486 0.02485 -1.17759 D58 0.79640 0.00017 0.00000 0.02585 0.02585 0.82225 D59 1.14727 0.00016 0.00000 0.00423 0.00421 1.15149 D60 -1.73769 0.00009 0.00000 -0.00232 -0.00234 -1.74003 D61 2.99075 0.00000 0.00000 -0.00496 -0.00496 2.98579 D62 0.10578 -0.00007 0.00000 -0.01151 -0.01152 0.09427 D63 -0.59117 0.00014 0.00000 0.01046 0.01048 -0.58068 D64 2.80705 0.00007 0.00000 0.00391 0.00393 2.81098 D65 2.93245 0.00003 0.00000 0.02140 0.02140 2.95385 D66 0.93322 -0.00003 0.00000 0.02116 0.02116 0.95438 D67 -1.23859 -0.00007 0.00000 0.01819 0.01818 -1.22041 D68 -1.57655 0.00003 0.00000 0.01010 0.01010 -1.56645 D69 2.70741 -0.00003 0.00000 0.00986 0.00986 2.71727 D70 0.53560 -0.00007 0.00000 0.00688 0.00688 0.54248 D71 1.13771 0.00015 0.00000 0.02493 0.02494 1.16265 D72 -0.86151 0.00009 0.00000 0.02469 0.02470 -0.83682 D73 -3.03332 0.00005 0.00000 0.02172 0.02172 -3.01161 D74 0.02675 0.00003 0.00000 -0.01540 -0.01540 0.01135 D75 -2.06691 0.00001 0.00000 -0.01824 -0.01824 -2.08515 D76 2.19832 0.00001 0.00000 -0.01913 -0.01913 2.17919 D77 2.12801 -0.00002 0.00000 -0.01875 -0.01875 2.10926 D78 0.03435 -0.00004 0.00000 -0.02159 -0.02159 0.01276 D79 -1.98361 -0.00003 0.00000 -0.02248 -0.02249 -2.00610 D80 -2.13577 -0.00009 0.00000 -0.01980 -0.01980 -2.15557 D81 2.05375 -0.00011 0.00000 -0.02264 -0.02264 2.03112 D82 0.03579 -0.00011 0.00000 -0.02353 -0.02353 0.01226 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.054005 0.001800 NO RMS Displacement 0.012944 0.001200 NO Predicted change in Energy=-6.272749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719098 0.694805 -0.862432 2 1 0 -0.394144 1.353614 -1.656090 3 6 0 -0.716931 -0.688637 -0.867939 4 1 0 -0.388564 -1.339899 -1.666394 5 8 0 -1.780061 -1.144709 -0.090859 6 8 0 -1.778441 1.141717 -0.076656 7 6 0 -2.583428 -0.003105 0.168207 8 1 0 -3.459115 0.000945 -0.505342 9 1 0 -2.902197 -0.008260 1.214015 10 6 0 0.788517 -0.704843 1.530853 11 6 0 1.107521 -1.366330 0.359121 12 6 0 1.112115 1.366291 0.358201 13 6 0 0.792784 0.706651 1.530546 14 1 0 0.322314 -1.243022 2.352251 15 1 0 0.966975 -2.444835 0.306263 16 1 0 0.976352 2.445464 0.305916 17 1 0 0.330804 1.247736 2.352446 18 6 0 2.113300 0.776923 -0.613417 19 1 0 3.112191 1.141673 -0.337043 20 1 0 1.932456 1.165030 -1.624892 21 6 0 2.116975 -0.780765 -0.606410 22 1 0 3.113997 -1.138018 -0.314041 23 1 0 1.950396 -1.178750 -1.616401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081442 0.000000 3 C 1.383455 2.212728 0.000000 4 H 2.212607 2.693539 1.081433 0.000000 5 O 2.259376 3.257658 1.393593 2.111084 0.000000 6 O 1.392616 2.110873 2.259010 3.258441 2.286470 7 C 2.241656 3.156218 2.242179 3.157564 1.419780 8 H 2.848974 3.542313 2.850715 3.546011 2.074498 9 H 3.093841 4.047534 3.094000 4.048256 2.062378 10 C 3.155904 3.973983 2.832109 3.465719 3.069369 11 C 3.012807 3.703265 2.300775 2.518269 2.930824 12 C 2.300908 2.515223 3.011902 3.697903 3.856353 13 C 2.830596 3.461504 3.158923 3.975472 3.560340 14 H 3.895369 4.829350 3.428847 4.082186 3.224661 15 H 3.750470 4.486835 2.701577 2.636237 3.065002 16 H 2.702665 2.630563 3.750698 4.481292 4.543632 17 H 3.426874 4.074938 3.901047 4.833676 4.018618 18 C 2.844508 2.776151 3.197320 3.442240 4.373099 19 H 3.892878 3.752225 4.277155 4.492288 5.405763 20 H 2.798785 2.334439 3.320890 3.415190 4.633674 21 C 3.207205 3.458775 2.847439 2.777395 3.947802 22 H 4.283992 4.507369 3.896761 3.759992 4.899149 23 H 3.347369 3.451277 2.813368 2.345038 4.030478 6 7 8 9 10 6 O 0.000000 7 C 1.420767 0.000000 8 H 2.076005 1.104769 0.000000 9 H 2.061821 1.093323 1.807328 0.000000 10 C 3.547272 3.703951 4.763046 3.769215 0.000000 11 C 3.848243 3.939281 4.844678 4.318916 1.382854 12 C 2.931696 3.945678 4.848301 4.328568 2.401962 13 C 3.063262 3.709249 4.766708 3.776793 1.411500 14 H 3.999967 3.840674 4.900256 3.635614 1.087049 15 H 4.532911 4.311202 5.121603 4.661695 2.135191 16 H 3.071645 4.322788 5.129053 4.678520 3.385290 17 H 3.218803 3.850747 4.907640 3.650458 2.167275 18 C 3.945482 4.824793 5.627222 5.395482 2.923795 19 H 4.897558 5.831455 6.671705 6.316722 3.506867 20 H 4.020986 4.997295 5.628279 5.727990 3.842363 21 C 4.376167 4.826860 5.631525 5.394701 2.517630 22 H 5.402729 5.829343 6.673802 6.309191 2.999855 23 H 4.653988 5.012238 5.647030 5.738376 3.388180 11 12 13 14 15 11 C 0.000000 12 C 2.732625 0.000000 13 C 2.401780 1.382567 0.000000 14 H 2.145768 3.377652 2.167432 0.000000 15 H 1.088908 3.814242 3.385421 2.458863 0.000000 16 H 3.814421 1.088936 2.134687 4.268510 4.890308 17 H 3.377865 2.145114 1.087068 2.490772 4.269269 18 C 2.559483 1.514518 2.518983 4.010360 3.541129 19 H 3.285334 2.129348 3.009449 4.549997 4.228336 20 H 3.320333 2.155487 3.386112 4.920258 4.206261 21 C 1.514640 2.559310 2.921040 3.491155 2.219144 22 H 2.128666 3.275821 3.491896 3.861817 2.588870 23 H 2.155995 3.328513 3.846827 4.290102 2.503343 16 17 18 19 20 16 H 0.000000 17 H 2.457554 0.000000 18 C 2.218524 3.492176 0.000000 19 H 2.583617 3.870492 1.098730 0.000000 20 H 2.506325 4.288514 1.098369 1.746676 0.000000 21 C 3.541456 4.007500 1.557708 2.181462 2.203967 22 H 4.218437 4.533005 2.181288 2.279807 2.901447 23 H 4.216514 4.925714 2.203900 2.893248 2.343864 21 22 23 21 C 0.000000 22 H 1.098708 0.000000 23 H 1.098282 1.746930 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757853 -0.691593 -0.886711 2 1 0 0.454800 -1.346754 -1.691969 3 6 0 0.756610 0.691861 -0.886287 4 1 0 0.451007 1.346782 -1.690764 5 8 0 1.797903 1.143858 -0.077888 6 8 0 1.794615 -1.142606 -0.073634 7 6 0 2.593095 0.000604 0.198542 8 1 0 3.487229 -0.001134 -0.450330 9 1 0 2.882568 0.001034 1.252848 10 6 0 -0.815160 0.698742 1.469627 11 6 0 -1.100985 1.365491 0.292327 12 6 0 -1.107071 -1.367097 0.279449 13 6 0 -0.820202 -0.712734 1.463091 14 1 0 -0.371754 1.233058 2.306031 15 1 0 -0.958419 2.444118 0.248079 16 1 0 -0.970503 -2.446127 0.226300 17 1 0 -0.381631 -1.257671 2.295207 18 6 0 -2.080434 -0.772868 -0.717156 19 1 0 -3.086848 -1.138130 -0.470334 20 1 0 -1.871660 -1.156732 -1.724865 21 6 0 -2.083437 0.784777 -0.703512 22 1 0 -3.088027 1.141441 -0.437524 23 1 0 -1.888526 1.187001 -1.706731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551309 0.9983502 0.9266474 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1308425070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004216 -0.000195 0.001923 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578562 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0093 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 0.000453849 0.000037653 -0.000090773 2 1 0.000015197 -0.000014226 -0.000008670 3 6 -0.000117701 -0.000054279 -0.000007262 4 1 -0.000052977 0.000018449 -0.000026766 5 8 0.000177021 -0.000218124 -0.000062292 6 8 -0.000559294 -0.000133528 -0.000126012 7 6 0.000033615 0.000300592 0.000235682 8 1 0.000082063 0.000082283 -0.000005121 9 1 0.000040234 -0.000064577 0.000049802 10 6 0.000041694 -0.000012802 -0.000120951 11 6 -0.000056594 0.000033773 0.000106743 12 6 0.000044150 0.000125177 -0.000039980 13 6 -0.000041499 -0.000085832 0.000155502 14 1 -0.000038038 0.000009904 -0.000013450 15 1 0.000038043 -0.000004969 0.000032081 16 1 0.000027797 0.000011522 0.000021745 17 1 -0.000026353 -0.000013156 -0.000020577 18 6 0.000028341 -0.000035284 -0.000047764 19 1 -0.000014932 -0.000017311 -0.000000568 20 1 0.000003967 0.000006724 -0.000007657 21 6 -0.000063069 0.000012805 -0.000022045 22 1 0.000001580 -0.000021955 0.000000225 23 1 -0.000017095 0.000037161 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559294 RMS 0.000116620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278033 RMS 0.000048956 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00069 0.00188 0.00340 0.00507 Eigenvalues --- 0.01346 0.01460 0.01499 0.01618 0.02303 Eigenvalues --- 0.02382 0.02528 0.02873 0.03202 0.03532 Eigenvalues --- 0.03620 0.04080 0.04362 0.04643 0.05183 Eigenvalues --- 0.05189 0.05477 0.07105 0.07198 0.07503 Eigenvalues --- 0.07510 0.07951 0.08524 0.09136 0.09458 Eigenvalues --- 0.09628 0.10225 0.10658 0.10969 0.11807 Eigenvalues --- 0.11868 0.12623 0.14567 0.18594 0.18976 Eigenvalues --- 0.23056 0.25517 0.25742 0.25893 0.28662 Eigenvalues --- 0.29091 0.29884 0.30415 0.31510 0.31909 Eigenvalues --- 0.31975 0.32770 0.33998 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37877 0.38792 0.39265 Eigenvalues --- 0.41533 0.41588 0.43846 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 -0.56538 -0.56217 0.17412 -0.17212 -0.15458 D23 R2 D63 D42 D3 1 0.15307 0.12246 -0.11692 0.11678 0.11394 RFO step: Lambda0=5.559872094D-09 Lambda=-1.55556598D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00813619 RMS(Int)= 0.00006063 Iteration 2 RMS(Cart)= 0.00007939 RMS(Int)= 0.00001634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00000 0.00000 -0.00007 -0.00007 2.04356 R2 2.61435 0.00003 0.00000 -0.00012 -0.00013 2.61422 R3 2.63166 0.00028 0.00000 0.00051 0.00050 2.63216 R4 4.34809 0.00001 0.00000 -0.00099 -0.00099 4.34710 R5 2.04361 -0.00001 0.00000 -0.00008 -0.00008 2.04354 R6 2.63351 -0.00005 0.00000 -0.00150 -0.00149 2.63202 R7 4.34784 -0.00005 0.00000 0.00190 0.00190 4.34974 R8 2.68299 0.00020 0.00000 0.00153 0.00154 2.68453 R9 2.68486 -0.00021 0.00000 -0.00066 -0.00066 2.68420 R10 2.08771 -0.00006 0.00000 -0.00041 -0.00041 2.08730 R11 2.06608 0.00003 0.00000 0.00043 0.00043 2.06651 R12 2.61322 -0.00009 0.00000 -0.00016 -0.00016 2.61305 R13 2.66735 -0.00002 0.00000 -0.00012 -0.00013 2.66722 R14 2.05422 0.00000 0.00000 0.00006 0.00006 2.05428 R15 2.05774 0.00000 0.00000 0.00003 0.00003 2.05776 R16 2.86226 0.00000 0.00000 -0.00004 -0.00004 2.86222 R17 2.61267 0.00014 0.00000 0.00041 0.00041 2.61308 R18 2.05779 0.00001 0.00000 -0.00001 -0.00001 2.05778 R19 2.86203 0.00004 0.00000 0.00024 0.00025 2.86227 R20 2.05426 -0.00001 0.00000 0.00002 0.00002 2.05428 R21 2.07630 -0.00002 0.00000 -0.00002 -0.00002 2.07628 R22 2.07562 0.00001 0.00000 -0.00008 -0.00008 2.07554 R23 2.94364 0.00000 0.00000 -0.00012 -0.00011 2.94353 R24 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R25 2.07545 -0.00001 0.00000 0.00007 0.00007 2.07553 A1 2.22156 0.00000 0.00000 -0.00066 -0.00066 2.22090 A2 2.03439 0.00005 0.00000 -0.00186 -0.00184 2.03254 A3 1.54319 0.00003 0.00000 0.00253 0.00254 1.54573 A4 1.90112 -0.00008 0.00000 0.00038 0.00035 1.90147 A5 1.86784 0.00002 0.00000 0.00076 0.00075 1.86860 A6 1.78484 0.00002 0.00000 0.00043 0.00045 1.78530 A7 2.22135 -0.00003 0.00000 -0.00030 -0.00029 2.22106 A8 1.90059 0.00006 0.00000 0.00106 0.00104 1.90163 A9 1.86886 -0.00001 0.00000 -0.00071 -0.00072 1.86814 A10 2.03337 -0.00001 0.00000 -0.00074 -0.00072 2.03265 A11 1.54640 0.00005 0.00000 -0.00083 -0.00082 1.54558 A12 1.78355 -0.00009 0.00000 0.00156 0.00159 1.78514 A13 1.84446 -0.00002 0.00000 0.00267 0.00258 1.84704 A14 1.84383 0.00004 0.00000 0.00349 0.00336 1.84719 A15 1.87115 0.00004 0.00000 0.00152 0.00143 1.87258 A16 1.91794 0.00000 0.00000 0.00005 0.00007 1.91800 A17 1.91317 -0.00002 0.00000 -0.00111 -0.00109 1.91208 A18 1.91885 -0.00012 0.00000 -0.00082 -0.00080 1.91806 A19 1.91118 0.00006 0.00000 0.00105 0.00107 1.91225 A20 1.93060 0.00005 0.00000 -0.00062 -0.00062 1.92998 A21 2.06856 0.00004 0.00000 0.00038 0.00038 2.06894 A22 2.09714 -0.00002 0.00000 -0.00042 -0.00042 2.09671 A23 2.09041 -0.00002 0.00000 -0.00016 -0.00016 2.09025 A24 1.69923 0.00000 0.00000 -0.00080 -0.00080 1.69843 A25 1.73503 0.00000 0.00000 0.00119 0.00120 1.73623 A26 1.64550 -0.00001 0.00000 -0.00161 -0.00162 1.64388 A27 2.07732 -0.00001 0.00000 -0.00028 -0.00029 2.07703 A28 2.10477 0.00001 0.00000 0.00121 0.00120 2.10597 A29 2.02415 0.00000 0.00000 -0.00039 -0.00039 2.02377 A30 1.69792 -0.00003 0.00000 0.00107 0.00108 1.69899 A31 1.73607 0.00003 0.00000 -0.00015 -0.00015 1.73593 A32 1.64307 -0.00002 0.00000 0.00091 0.00090 1.64397 A33 2.07688 0.00000 0.00000 0.00008 0.00007 2.07695 A34 2.10715 -0.00001 0.00000 -0.00114 -0.00114 2.10601 A35 2.02336 0.00001 0.00000 0.00029 0.00030 2.02365 A36 2.06916 -0.00002 0.00000 -0.00028 -0.00028 2.06889 A37 2.09012 0.00001 0.00000 0.00015 0.00015 2.09027 A38 2.09646 0.00001 0.00000 0.00024 0.00024 2.09669 A39 1.88644 0.00001 0.00000 -0.00045 -0.00045 1.88600 A40 1.92244 0.00001 0.00000 0.00030 0.00030 1.92274 A41 1.96906 -0.00003 0.00000 0.00012 0.00010 1.96916 A42 1.83799 0.00000 0.00000 0.00028 0.00028 1.83826 A43 1.90571 0.00000 0.00000 -0.00012 -0.00011 1.90560 A44 1.93679 0.00002 0.00000 -0.00013 -0.00013 1.93666 A45 1.96914 0.00004 0.00000 0.00004 0.00002 1.96916 A46 1.88540 -0.00002 0.00000 0.00050 0.00051 1.88592 A47 1.92308 0.00000 0.00000 -0.00027 -0.00026 1.92282 A48 1.90550 -0.00001 0.00000 0.00003 0.00003 1.90553 A49 1.93678 -0.00002 0.00000 -0.00007 -0.00006 1.93672 A50 1.83850 0.00001 0.00000 -0.00023 -0.00024 1.83826 D1 0.00165 0.00001 0.00000 -0.00111 -0.00111 0.00054 D2 -2.59134 -0.00003 0.00000 -0.00101 -0.00100 -2.59235 D3 1.77558 0.00005 0.00000 -0.00295 -0.00295 1.77263 D4 2.59845 -0.00005 0.00000 -0.00587 -0.00587 2.59258 D5 0.00546 -0.00008 0.00000 -0.00577 -0.00576 -0.00031 D6 -1.91080 0.00000 0.00000 -0.00771 -0.00772 -1.91852 D7 -1.76724 -0.00005 0.00000 -0.00484 -0.00483 -1.77207 D8 1.92296 -0.00008 0.00000 -0.00474 -0.00473 1.91823 D9 0.00670 0.00000 0.00000 -0.00668 -0.00668 0.00002 D10 2.45660 0.00005 0.00000 0.01472 0.01473 2.47133 D11 -0.20589 0.00011 0.00000 0.01857 0.01859 -0.18731 D12 -2.17861 0.00011 0.00000 0.01737 0.01739 -2.16122 D13 3.03434 0.00001 0.00000 0.00562 0.00562 3.03996 D14 0.92047 0.00001 0.00000 0.00529 0.00529 0.92576 D15 -1.12444 0.00000 0.00000 0.00481 0.00481 -1.11963 D16 -1.00249 0.00003 0.00000 0.00602 0.00602 -0.99647 D17 -3.11636 0.00003 0.00000 0.00568 0.00569 -3.11067 D18 1.12192 0.00001 0.00000 0.00521 0.00521 1.12712 D19 0.99478 -0.00004 0.00000 0.00692 0.00690 1.00168 D20 -1.11909 -0.00004 0.00000 0.00658 0.00656 -1.11252 D21 3.11919 -0.00006 0.00000 0.00611 0.00608 3.12527 D22 0.19746 -0.00001 0.00000 -0.00969 -0.00970 0.18776 D23 -2.46196 -0.00003 0.00000 -0.00968 -0.00968 -2.47164 D24 2.17051 -0.00004 0.00000 -0.00936 -0.00937 2.16114 D25 0.99061 0.00002 0.00000 0.00580 0.00579 0.99641 D26 3.10503 0.00001 0.00000 0.00558 0.00558 3.11061 D27 -1.13206 0.00001 0.00000 0.00502 0.00502 -1.12704 D28 -3.04503 0.00000 0.00000 0.00502 0.00502 -3.04001 D29 -0.93061 -0.00001 0.00000 0.00480 0.00480 -0.92581 D30 1.11549 -0.00001 0.00000 0.00423 0.00424 1.11973 D31 -1.00589 0.00000 0.00000 0.00420 0.00421 -1.00167 D32 1.10853 -0.00001 0.00000 0.00398 0.00400 1.11253 D33 -3.12856 -0.00001 0.00000 0.00342 0.00344 -3.12512 D34 -0.32344 0.00007 0.00000 0.02133 0.02133 -0.30212 D35 1.76146 -0.00006 0.00000 0.02126 0.02125 1.78271 D36 -2.39651 -0.00001 0.00000 0.01981 0.01982 -2.37669 D37 0.32668 -0.00012 0.00000 -0.02473 -0.02472 0.30195 D38 -1.75764 -0.00006 0.00000 -0.02522 -0.02521 -1.78285 D39 2.40103 -0.00009 0.00000 -0.02460 -0.02461 2.37642 D40 -1.15319 -0.00002 0.00000 0.00103 0.00104 -1.15215 D41 -2.98719 -0.00002 0.00000 0.00020 0.00020 -2.98699 D42 0.58213 -0.00003 0.00000 -0.00110 -0.00110 0.58103 D43 1.73999 -0.00002 0.00000 0.00010 0.00011 1.74009 D44 -0.09401 -0.00002 0.00000 -0.00073 -0.00073 -0.09475 D45 -2.80788 -0.00003 0.00000 -0.00203 -0.00203 -2.80991 D46 0.00298 -0.00001 0.00000 -0.00260 -0.00260 0.00038 D47 2.89543 -0.00001 0.00000 -0.00210 -0.00210 2.89333 D48 -2.89118 0.00000 0.00000 -0.00163 -0.00163 -2.89281 D49 0.00127 -0.00001 0.00000 -0.00113 -0.00113 0.00014 D50 1.20616 0.00002 0.00000 0.00662 0.00662 1.21279 D51 -2.96901 0.00002 0.00000 0.00703 0.00702 -2.96199 D52 -0.96918 0.00002 0.00000 0.00689 0.00689 -0.96229 D53 -0.55932 0.00003 0.00000 0.00833 0.00833 -0.55099 D54 1.54869 0.00002 0.00000 0.00873 0.00873 1.55742 D55 -2.73466 0.00002 0.00000 0.00859 0.00860 -2.72606 D56 2.99759 0.00002 0.00000 0.00706 0.00706 3.00465 D57 -1.17759 0.00001 0.00000 0.00747 0.00746 -1.17012 D58 0.82225 0.00002 0.00000 0.00733 0.00733 0.82958 D59 1.15149 -0.00001 0.00000 0.00082 0.00081 1.15230 D60 -1.74003 -0.00001 0.00000 0.00033 0.00032 -1.73971 D61 2.98579 0.00001 0.00000 0.00132 0.00132 2.98711 D62 0.09427 0.00001 0.00000 0.00083 0.00083 0.09510 D63 -0.58068 0.00003 0.00000 -0.00066 -0.00066 -0.58134 D64 2.81098 0.00004 0.00000 -0.00115 -0.00115 2.80983 D65 2.95385 0.00003 0.00000 0.00668 0.00668 2.96053 D66 0.95438 0.00003 0.00000 0.00644 0.00644 0.96082 D67 -1.22041 0.00002 0.00000 0.00630 0.00630 -1.21411 D68 -1.56645 -0.00002 0.00000 0.00829 0.00829 -1.55816 D69 2.71727 -0.00003 0.00000 0.00805 0.00805 2.72532 D70 0.54248 -0.00003 0.00000 0.00791 0.00791 0.55039 D71 1.16265 0.00000 0.00000 0.00633 0.00633 1.16898 D72 -0.83682 -0.00001 0.00000 0.00609 0.00609 -0.83073 D73 -3.01161 -0.00001 0.00000 0.00595 0.00595 -3.00566 D74 0.01135 -0.00001 0.00000 -0.01087 -0.01087 0.00048 D75 -2.08515 0.00000 0.00000 -0.01155 -0.01155 -2.09670 D76 2.17919 0.00001 0.00000 -0.01125 -0.01125 2.16794 D77 2.10926 -0.00001 0.00000 -0.01144 -0.01145 2.09781 D78 0.01276 0.00000 0.00000 -0.01213 -0.01213 0.00063 D79 -2.00610 0.00000 0.00000 -0.01182 -0.01182 -2.01792 D80 -2.15557 -0.00001 0.00000 -0.01125 -0.01125 -2.16682 D81 2.03112 0.00000 0.00000 -0.01193 -0.01193 2.01919 D82 0.01226 0.00000 0.00000 -0.01163 -0.01163 0.00064 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.044907 0.001800 NO RMS Displacement 0.008137 0.001200 NO Predicted change in Energy=-7.833585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716513 0.691834 -0.870742 2 1 0 -0.388305 1.346396 -1.666523 3 6 0 -0.716916 -0.691551 -0.870936 4 1 0 -0.388703 -1.346207 -1.666620 5 8 0 -1.780966 -1.143774 -0.094281 6 8 0 -1.780653 1.144278 -0.094201 7 6 0 -2.579293 0.000460 0.173083 8 1 0 -3.467707 0.000599 -0.483238 9 1 0 -2.878433 0.000387 1.224924 10 6 0 0.785796 -0.705787 1.529515 11 6 0 1.108207 -1.366629 0.358455 12 6 0 1.107661 1.366107 0.357879 13 6 0 0.785738 0.705646 1.529306 14 1 0 0.319364 -1.245313 2.349936 15 1 0 0.970640 -2.445551 0.305972 16 1 0 0.970075 2.445022 0.305187 17 1 0 0.319386 1.245401 2.349625 18 6 0 2.115275 0.778546 -0.608376 19 1 0 3.112560 1.140047 -0.322150 20 1 0 1.943464 1.171014 -1.619697 21 6 0 2.115840 -0.779104 -0.607758 22 1 0 3.113237 -1.139582 -0.320607 23 1 0 1.944963 -1.172562 -1.618847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 C 1.383384 2.212277 0.000000 4 H 2.212349 2.692602 1.081393 0.000000 5 O 2.259514 3.257667 1.392803 2.109887 0.000000 6 O 1.392880 2.109901 2.259451 3.257689 2.288052 7 C 2.244442 3.161665 2.244394 3.161757 1.420592 8 H 2.863046 3.562872 2.862907 3.562941 2.075084 9 H 3.089306 4.046350 3.089266 4.046368 2.062484 10 C 3.157770 3.975503 2.832051 3.464803 3.068682 11 C 3.012938 3.701431 2.301783 2.518349 2.932909 12 C 2.300384 2.517242 3.012146 3.700587 3.853325 13 C 2.831463 3.464428 3.157735 3.975343 3.555891 14 H 3.898506 4.832153 3.428491 4.079738 3.224267 15 H 3.751576 4.485123 2.703604 2.635809 3.070205 16 H 2.702047 2.634353 3.750639 4.484162 4.539521 17 H 3.427869 4.079274 3.898425 4.831981 4.011522 18 C 2.845238 2.776695 3.201784 3.450269 4.374962 19 H 3.894053 3.755792 4.280280 4.499766 5.405030 20 H 2.804644 2.338824 3.332779 3.431852 4.642899 21 C 3.202349 3.451010 2.846302 2.777684 3.947371 22 H 4.280620 4.500262 3.895338 3.757396 4.899434 23 H 3.334530 3.433884 2.806482 2.340605 4.025876 6 7 8 9 10 6 O 0.000000 7 C 1.420418 0.000000 8 H 2.074971 1.104553 0.000000 9 H 2.062450 1.093550 1.806948 0.000000 10 C 3.556101 3.696284 4.758408 3.744066 0.000000 11 C 3.854226 3.937125 4.849407 4.302650 1.382767 12 C 2.931883 3.936086 4.848307 4.301849 2.401889 13 C 3.068312 3.695953 4.758070 3.743820 1.411433 14 H 4.011736 3.833126 4.890919 3.611555 1.087078 15 H 4.540553 4.313079 5.128881 4.652144 2.134949 16 H 3.068867 4.311768 5.127448 4.651147 3.385341 17 H 3.223767 3.832695 4.890472 3.611240 2.167314 18 C 3.946693 4.822350 5.638311 5.376210 2.922556 19 H 4.898521 5.825900 6.680135 6.291602 3.499942 20 H 4.024537 5.003958 5.651742 5.719521 3.844492 21 C 4.375590 4.823040 5.639100 5.376717 2.518398 22 H 5.405314 5.826519 6.680964 6.291923 3.004682 23 H 4.644621 5.005586 5.653576 5.720838 3.387290 11 12 13 14 15 11 C 0.000000 12 C 2.732737 0.000000 13 C 2.401917 1.382781 0.000000 14 H 2.145457 3.377754 2.167298 0.000000 15 H 1.088922 3.814474 3.385378 2.458154 0.000000 16 H 3.814525 1.088928 2.134918 4.268841 4.890573 17 H 3.377824 2.145460 1.087079 2.490714 4.268931 18 C 2.559438 1.514650 2.518465 4.009104 3.541330 19 H 3.280866 2.129122 3.005111 4.542238 4.223609 20 H 3.324211 2.155791 3.387199 4.922838 4.211192 21 C 1.514622 2.559455 2.922447 3.491795 2.218881 22 H 2.129042 3.280420 3.499185 3.866355 2.586287 23 H 2.155817 3.324660 3.844780 4.289418 2.504942 16 17 18 19 20 16 H 0.000000 17 H 2.458092 0.000000 18 C 2.218834 3.491839 0.000000 19 H 2.585876 3.866691 1.098721 0.000000 20 H 2.505147 4.289368 1.098326 1.746818 0.000000 21 C 3.541360 4.008987 1.557649 2.181321 2.203791 22 H 4.223049 4.541352 2.181273 2.279630 2.897388 23 H 4.211796 4.923191 2.203832 2.897044 2.343577 21 22 23 21 C 0.000000 22 H 1.098726 0.000000 23 H 1.098321 1.746819 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756030 -0.692087 -0.889020 2 1 0 0.450909 -1.347168 -1.693514 3 6 0 0.756046 0.691297 -0.889946 4 1 0 0.450547 1.345434 -1.695045 5 8 0 1.797312 1.144248 -0.083409 6 8 0 1.797645 -1.143803 -0.082109 7 6 0 2.587987 0.000394 0.207301 8 1 0 3.494815 0.000173 -0.423333 9 1 0 2.856910 0.001113 1.267269 10 6 0 -0.814732 0.706354 1.466522 11 6 0 -1.103694 1.366481 0.286362 12 6 0 -1.102358 -1.366255 0.287270 13 6 0 -0.814269 -0.705079 1.467073 14 1 0 -0.372117 1.246454 2.299662 15 1 0 -0.964987 2.445416 0.237256 16 1 0 -0.963015 -2.445157 0.239115 17 1 0 -0.371425 -1.244260 2.300688 18 6 0 -2.082080 -0.779506 -0.707734 19 1 0 -3.087044 -1.141154 -0.449963 20 1 0 -1.881295 -1.172458 -1.713514 21 6 0 -2.083105 0.778143 -0.707969 22 1 0 -3.088410 1.138475 -0.449665 23 1 0 -1.883482 1.171118 -1.713966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534576 0.9988471 0.9272578 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1246309533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002094 -0.000250 -0.000418 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586463 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 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 0.000002883 0.000009961 -0.000020220 2 1 -0.000007175 -0.000010359 -0.000010696 3 6 0.000038951 -0.000024227 -0.000024907 4 1 0.000001595 0.000004386 -0.000004383 5 8 -0.000021295 0.000028050 0.000005611 6 8 0.000018281 0.000036159 0.000009998 7 6 -0.000016758 -0.000051548 0.000033656 8 1 0.000018598 -0.000004432 -0.000002659 9 1 -0.000002618 0.000003497 0.000013369 10 6 -0.000003513 -0.000007934 -0.000015114 11 6 -0.000011104 0.000002821 0.000015446 12 6 0.000009645 0.000015417 -0.000006002 13 6 -0.000006438 -0.000001394 0.000014812 14 1 -0.000005488 0.000000355 -0.000001796 15 1 0.000007193 -0.000001669 0.000004712 16 1 0.000009218 0.000001953 0.000006079 17 1 -0.000006194 -0.000003448 -0.000004474 18 6 -0.000004612 0.000007844 -0.000005812 19 1 -0.000004170 0.000002503 -0.000002062 20 1 0.000000550 0.000002111 -0.000000260 21 6 -0.000009498 -0.000005887 -0.000001116 22 1 -0.000002739 -0.000008024 -0.000004609 23 1 -0.000005311 0.000003865 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051548 RMS 0.000013847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040370 RMS 0.000007770 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 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03865 0.00077 0.00210 0.00339 0.00504 Eigenvalues --- 0.01346 0.01462 0.01499 0.01619 0.02308 Eigenvalues --- 0.02384 0.02526 0.02868 0.03198 0.03535 Eigenvalues --- 0.03622 0.04080 0.04362 0.04643 0.05169 Eigenvalues --- 0.05189 0.05476 0.06895 0.07197 0.07479 Eigenvalues --- 0.07503 0.07955 0.08524 0.09100 0.09464 Eigenvalues --- 0.09603 0.10256 0.10657 0.10969 0.11807 Eigenvalues --- 0.11868 0.12628 0.14567 0.18599 0.18960 Eigenvalues --- 0.23098 0.25504 0.25794 0.25893 0.28663 Eigenvalues --- 0.29164 0.29884 0.30415 0.31510 0.31905 Eigenvalues --- 0.31947 0.32777 0.34004 0.35270 0.35273 Eigenvalues --- 0.35974 0.36065 0.37985 0.38792 0.39321 Eigenvalues --- 0.41536 0.41590 0.43845 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 -0.56350 -0.56339 0.17530 -0.17307 -0.15394 D23 R2 D42 D63 D3 1 0.15245 0.12224 0.11681 -0.11589 0.11462 RFO step: Lambda0=6.467770070D-10 Lambda=-1.71047099D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072892 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R2 2.61422 0.00000 0.00000 0.00002 0.00002 2.61423 R3 2.63216 0.00002 0.00000 0.00000 0.00000 2.63216 R4 4.34710 0.00000 0.00000 0.00049 0.00049 4.34759 R5 2.04354 0.00000 0.00000 0.00001 0.00001 2.04354 R6 2.63202 0.00001 0.00000 0.00008 0.00008 2.63210 R7 4.34974 -0.00002 0.00000 -0.00058 -0.00058 4.34916 R8 2.68453 -0.00002 0.00000 -0.00020 -0.00020 2.68433 R9 2.68420 0.00004 0.00000 0.00027 0.00027 2.68447 R10 2.08730 -0.00001 0.00000 -0.00004 -0.00004 2.08726 R11 2.06651 0.00001 0.00000 0.00003 0.00003 2.06654 R12 2.61305 -0.00001 0.00000 -0.00002 -0.00002 2.61303 R13 2.66722 0.00001 0.00000 0.00001 0.00001 2.66723 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R16 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R17 2.61308 0.00002 0.00000 0.00000 0.00000 2.61308 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.86227 0.00000 0.00000 -0.00003 -0.00003 2.86224 R20 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R23 2.94353 0.00002 0.00000 0.00002 0.00002 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 A1 2.22090 -0.00001 0.00000 -0.00010 -0.00010 2.22080 A2 2.03254 0.00001 0.00000 0.00005 0.00005 2.03260 A3 1.54573 0.00001 0.00000 0.00044 0.00044 1.54617 A4 1.90147 0.00000 0.00000 0.00008 0.00008 1.90155 A5 1.86860 0.00000 0.00000 -0.00004 -0.00004 1.86856 A6 1.78530 -0.00002 0.00000 -0.00053 -0.00053 1.78476 A7 2.22106 0.00000 0.00000 -0.00004 -0.00004 2.22102 A8 1.90163 0.00000 0.00000 -0.00007 -0.00007 1.90156 A9 1.86814 0.00001 0.00000 0.00007 0.00007 1.86820 A10 2.03265 0.00001 0.00000 0.00001 0.00001 2.03265 A11 1.54558 0.00001 0.00000 0.00016 0.00016 1.54574 A12 1.78514 -0.00002 0.00000 -0.00004 -0.00004 1.78510 A13 1.84704 0.00001 0.00000 0.00020 0.00020 1.84724 A14 1.84719 -0.00001 0.00000 0.00001 0.00001 1.84720 A15 1.87258 0.00000 0.00000 0.00001 0.00001 1.87259 A16 1.91800 -0.00001 0.00000 -0.00006 -0.00006 1.91795 A17 1.91208 0.00001 0.00000 0.00015 0.00015 1.91223 A18 1.91806 0.00000 0.00000 -0.00008 -0.00008 1.91798 A19 1.91225 0.00000 0.00000 -0.00009 -0.00009 1.91216 A20 1.92998 0.00001 0.00000 0.00006 0.00006 1.93005 A21 2.06894 0.00000 0.00000 0.00004 0.00004 2.06898 A22 2.09671 0.00000 0.00000 -0.00006 -0.00006 2.09665 A23 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A24 1.69843 0.00000 0.00000 -0.00006 -0.00006 1.69837 A25 1.73623 0.00000 0.00000 0.00016 0.00016 1.73639 A26 1.64388 0.00000 0.00000 -0.00024 -0.00024 1.64365 A27 2.07703 0.00000 0.00000 -0.00006 -0.00006 2.07697 A28 2.10597 0.00000 0.00000 0.00022 0.00022 2.10618 A29 2.02377 0.00000 0.00000 -0.00009 -0.00009 2.02367 A30 1.69899 -0.00001 0.00000 -0.00027 -0.00027 1.69872 A31 1.73593 0.00001 0.00000 0.00012 0.00012 1.73605 A32 1.64397 0.00000 0.00000 0.00021 0.00021 1.64418 A33 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A34 2.10601 0.00000 0.00000 -0.00008 -0.00008 2.10593 A35 2.02365 0.00000 0.00000 0.00005 0.00005 2.02371 A36 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 A37 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A38 2.09669 0.00000 0.00000 0.00002 0.00002 2.09672 A39 1.88600 0.00000 0.00000 -0.00009 -0.00009 1.88590 A40 1.92274 0.00000 0.00000 0.00005 0.00005 1.92279 A41 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A42 1.83826 0.00000 0.00000 0.00002 0.00002 1.83828 A43 1.90560 0.00000 0.00000 0.00000 0.00000 1.90561 A44 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A45 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A46 1.88592 0.00000 0.00000 0.00011 0.00011 1.88603 A47 1.92282 0.00000 0.00000 -0.00011 -0.00011 1.92271 A48 1.90553 0.00000 0.00000 0.00008 0.00008 1.90561 A49 1.93672 0.00000 0.00000 -0.00004 -0.00004 1.93668 A50 1.83826 0.00000 0.00000 -0.00005 -0.00005 1.83822 D1 0.00054 0.00000 0.00000 -0.00014 -0.00014 0.00040 D2 -2.59235 0.00000 0.00000 0.00006 0.00006 -2.59228 D3 1.77263 0.00002 0.00000 0.00011 0.00011 1.77274 D4 2.59258 0.00001 0.00000 -0.00005 -0.00005 2.59253 D5 -0.00031 0.00000 0.00000 0.00016 0.00016 -0.00015 D6 -1.91852 0.00002 0.00000 0.00020 0.00020 -1.91832 D7 -1.77207 -0.00001 0.00000 -0.00064 -0.00064 -1.77271 D8 1.91823 -0.00002 0.00000 -0.00044 -0.00044 1.91780 D9 0.00002 0.00000 0.00000 -0.00039 -0.00039 -0.00037 D10 2.47133 0.00000 0.00000 0.00029 0.00029 2.47162 D11 -0.18731 0.00000 0.00000 0.00027 0.00027 -0.18704 D12 -2.16122 0.00001 0.00000 0.00053 0.00053 -2.16069 D13 3.03996 0.00000 0.00000 0.00025 0.00025 3.04020 D14 0.92576 0.00000 0.00000 0.00028 0.00028 0.92604 D15 -1.11963 0.00000 0.00000 0.00016 0.00016 -1.11947 D16 -0.99647 0.00000 0.00000 0.00029 0.00029 -0.99618 D17 -3.11067 0.00000 0.00000 0.00033 0.00033 -3.11034 D18 1.12712 0.00000 0.00000 0.00020 0.00020 1.12733 D19 1.00168 -0.00001 0.00000 0.00013 0.00013 1.00181 D20 -1.11252 -0.00001 0.00000 0.00017 0.00017 -1.11235 D21 3.12527 -0.00001 0.00000 0.00005 0.00005 3.12532 D22 0.18776 -0.00001 0.00000 -0.00047 -0.00047 0.18728 D23 -2.47164 -0.00001 0.00000 -0.00028 -0.00028 -2.47191 D24 2.16114 -0.00001 0.00000 -0.00044 -0.00044 2.16070 D25 0.99641 0.00000 0.00000 0.00039 0.00039 0.99680 D26 3.11061 0.00000 0.00000 0.00035 0.00035 3.11096 D27 -1.12704 0.00000 0.00000 0.00023 0.00023 -1.12681 D28 -3.04001 0.00000 0.00000 0.00042 0.00042 -3.03959 D29 -0.92581 0.00000 0.00000 0.00038 0.00038 -0.92543 D30 1.11973 0.00000 0.00000 0.00025 0.00025 1.11998 D31 -1.00167 0.00001 0.00000 0.00046 0.00046 -1.00121 D32 1.11253 0.00001 0.00000 0.00042 0.00042 1.11295 D33 -3.12512 0.00001 0.00000 0.00030 0.00030 -3.12482 D34 -0.30212 0.00001 0.00000 0.00064 0.00064 -0.30148 D35 1.78271 -0.00001 0.00000 0.00052 0.00052 1.78324 D36 -2.37669 0.00000 0.00000 0.00066 0.00066 -2.37603 D37 0.30195 -0.00001 0.00000 -0.00057 -0.00057 0.30138 D38 -1.78285 0.00001 0.00000 -0.00046 -0.00046 -1.78331 D39 2.37642 0.00000 0.00000 -0.00044 -0.00044 2.37598 D40 -1.15215 0.00000 0.00000 0.00000 0.00000 -1.15215 D41 -2.98699 0.00000 0.00000 -0.00013 -0.00013 -2.98712 D42 0.58103 -0.00001 0.00000 -0.00027 -0.00027 0.58076 D43 1.74009 0.00000 0.00000 -0.00014 -0.00014 1.73995 D44 -0.09475 0.00000 0.00000 -0.00027 -0.00027 -0.09502 D45 -2.80991 -0.00001 0.00000 -0.00041 -0.00041 -2.81032 D46 0.00038 0.00000 0.00000 -0.00045 -0.00045 -0.00007 D47 2.89333 0.00000 0.00000 -0.00046 -0.00046 2.89288 D48 -2.89281 0.00000 0.00000 -0.00030 -0.00030 -2.89311 D49 0.00014 0.00000 0.00000 -0.00031 -0.00031 -0.00016 D50 1.21279 0.00000 0.00000 0.00115 0.00115 1.21393 D51 -2.96199 0.00000 0.00000 0.00133 0.00133 -2.96066 D52 -0.96229 0.00000 0.00000 0.00127 0.00127 -0.96101 D53 -0.55099 0.00001 0.00000 0.00133 0.00133 -0.54966 D54 1.55742 0.00001 0.00000 0.00151 0.00151 1.55893 D55 -2.72606 0.00001 0.00000 0.00145 0.00145 -2.72461 D56 3.00465 0.00000 0.00000 0.00119 0.00119 3.00584 D57 -1.17012 0.00000 0.00000 0.00137 0.00137 -1.16875 D58 0.82958 0.00000 0.00000 0.00132 0.00132 0.83089 D59 1.15230 0.00000 0.00000 0.00018 0.00018 1.15248 D60 -1.73971 0.00000 0.00000 0.00019 0.00019 -1.73952 D61 2.98711 0.00000 0.00000 0.00016 0.00016 2.98727 D62 0.09510 0.00000 0.00000 0.00018 0.00018 0.09527 D63 -0.58134 0.00001 0.00000 0.00012 0.00012 -0.58122 D64 2.80983 0.00001 0.00000 0.00014 0.00014 2.80997 D65 2.96053 0.00000 0.00000 0.00121 0.00121 2.96174 D66 0.96082 0.00001 0.00000 0.00122 0.00122 0.96204 D67 -1.21411 0.00000 0.00000 0.00116 0.00116 -1.21294 D68 -1.55816 -0.00001 0.00000 0.00100 0.00100 -1.55715 D69 2.72532 -0.00001 0.00000 0.00101 0.00101 2.72633 D70 0.55039 -0.00001 0.00000 0.00096 0.00096 0.55135 D71 1.16898 0.00000 0.00000 0.00095 0.00095 1.16994 D72 -0.83073 0.00000 0.00000 0.00096 0.00096 -0.82977 D73 -3.00566 0.00000 0.00000 0.00091 0.00091 -3.00475 D74 0.00048 0.00000 0.00000 -0.00155 -0.00155 -0.00106 D75 -2.09670 0.00000 0.00000 -0.00175 -0.00175 -2.09845 D76 2.16794 0.00000 0.00000 -0.00172 -0.00172 2.16622 D77 2.09781 0.00000 0.00000 -0.00165 -0.00165 2.09616 D78 0.00063 0.00000 0.00000 -0.00185 -0.00185 -0.00122 D79 -2.01792 0.00000 0.00000 -0.00182 -0.00182 -2.01974 D80 -2.16682 0.00000 0.00000 -0.00163 -0.00163 -2.16845 D81 2.01919 0.00000 0.00000 -0.00183 -0.00183 2.01735 D82 0.00064 0.00000 0.00000 -0.00180 -0.00180 -0.00116 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003360 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-8.519892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716415 0.691465 -0.871337 2 1 0 -0.388327 1.345639 -1.667486 3 6 0 -0.716762 -0.691929 -0.870987 4 1 0 -0.388744 -1.346850 -1.666537 5 8 0 -1.780786 -1.143811 -0.094021 6 8 0 -1.780352 1.144278 -0.094737 7 6 0 -2.578849 0.000424 0.173580 8 1 0 -3.467682 0.000355 -0.482136 9 1 0 -2.877226 0.000842 1.225655 10 6 0 0.785466 -0.705643 1.529359 11 6 0 1.108160 -1.366503 0.358400 12 6 0 1.107531 1.366278 0.357816 13 6 0 0.785088 0.705794 1.529088 14 1 0 0.318932 -1.245236 2.349681 15 1 0 0.970926 -2.445480 0.306091 16 1 0 0.969876 2.445179 0.305045 17 1 0 0.318134 1.245451 2.349123 18 6 0 2.115719 0.778738 -0.607830 19 1 0 3.112896 1.139569 -0.320372 20 1 0 1.945127 1.171873 -1.619088 21 6 0 2.115490 -0.778923 -0.608106 22 1 0 3.112909 -1.140158 -0.321995 23 1 0 1.943606 -1.171676 -1.619304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 C 1.383393 2.212230 0.000000 4 H 2.212337 2.692489 1.081396 0.000000 5 O 2.259500 3.257621 1.392847 2.109932 0.000000 6 O 1.392878 2.109934 2.259523 3.257736 2.288089 7 C 2.244559 3.161885 2.244513 3.161920 1.420488 8 H 2.863315 3.563323 2.863219 3.563373 2.074937 9 H 3.089245 4.046401 3.089246 4.046429 2.062512 10 C 3.157673 3.975597 2.831703 3.464631 3.068063 11 C 3.012733 3.701271 2.301475 2.518229 2.932625 12 C 2.300646 2.517909 3.012344 3.701068 3.853191 13 C 2.831388 3.464736 3.157459 3.975330 3.555170 14 H 3.898424 4.832234 3.428049 4.079355 3.223475 15 H 3.751517 4.484993 2.703470 2.635707 3.070237 16 H 2.702400 2.635257 3.750899 4.484692 4.539410 17 H 3.427616 4.079495 3.897892 4.831689 4.010360 18 C 2.845705 2.777498 3.202352 3.451278 4.375265 19 H 3.894610 3.757092 4.280636 4.500657 5.404922 20 H 2.806017 2.340415 3.334526 3.434118 4.644422 21 C 3.201721 3.450383 2.845755 2.777409 3.946947 22 H 4.280227 4.499798 3.894699 3.756605 4.899004 23 H 3.332636 3.431779 2.804941 2.339396 4.024719 6 7 8 9 10 6 O 0.000000 7 C 1.420561 0.000000 8 H 2.075023 1.104531 0.000000 9 H 2.062525 1.093568 1.806984 0.000000 10 C 3.555745 3.695306 4.757501 3.742549 0.000000 11 C 3.853940 3.936583 4.849034 4.301751 1.382755 12 C 2.931545 3.935594 4.848076 4.300679 2.401895 13 C 3.067664 3.694729 4.756966 3.741867 1.411437 14 H 4.011478 3.832000 4.889697 3.609927 1.087080 15 H 4.540546 4.312877 5.128806 4.651705 2.134904 16 H 3.068538 4.311329 5.127254 4.649999 3.385355 17 H 3.222783 3.830873 4.888629 3.608539 2.167298 18 C 3.946676 4.822379 5.638798 5.375526 2.922420 19 H 4.898450 5.825599 6.680417 6.290346 3.499034 20 H 4.025370 5.005228 5.653637 5.720049 3.844815 21 C 4.374909 4.822367 5.638700 5.375678 2.518549 22 H 5.405025 5.826031 6.680613 6.291170 3.005546 23 H 4.642824 5.004083 5.652331 5.719179 3.387116 11 12 13 14 15 11 C 0.000000 12 C 2.732782 0.000000 13 C 2.401937 1.382782 0.000000 14 H 2.145411 3.377784 2.167301 0.000000 15 H 1.088927 3.814557 3.385378 2.458036 0.000000 16 H 3.814562 1.088926 2.134921 4.268891 4.890659 17 H 3.377784 2.145472 1.087076 2.490687 4.268851 18 C 2.559460 1.514635 2.518396 4.008963 3.541382 19 H 3.280258 2.129043 3.004555 4.541224 4.222922 20 H 3.324805 2.155808 3.387319 4.923216 4.211963 21 C 1.514628 2.559467 2.922661 3.491930 2.218828 22 H 2.129129 3.281144 3.500400 3.867196 2.585818 23 H 2.155746 3.324039 3.844402 4.289268 2.505161 16 17 18 19 20 16 H 0.000000 17 H 2.458123 0.000000 18 C 2.218856 3.491805 0.000000 19 H 2.586174 3.866279 1.098723 0.000000 20 H 2.504937 4.289431 1.098317 1.746823 0.000000 21 C 3.541342 4.009212 1.557661 2.181335 2.203795 22 H 4.223791 4.542772 2.181342 2.279727 2.896835 23 H 4.211046 4.922710 2.203819 2.897640 2.343550 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098326 1.746789 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755775 -0.691668 -0.889762 2 1 0 0.450607 -1.346196 -1.694689 3 6 0 0.755898 0.691725 -0.889928 4 1 0 0.450582 1.346294 -1.694750 5 8 0 1.797281 1.144074 -0.083129 6 8 0 1.797219 -1.144015 -0.082988 7 6 0 2.587570 0.000071 0.207539 8 1 0 3.494727 0.000040 -0.422583 9 1 0 2.855846 0.000096 1.267689 10 6 0 -0.814122 0.706092 1.466631 11 6 0 -1.103419 1.366460 0.286702 12 6 0 -1.102353 -1.366322 0.287173 13 6 0 -0.813519 -0.705345 1.466907 14 1 0 -0.371236 1.246070 2.299709 15 1 0 -0.964916 2.445440 0.237915 16 1 0 -0.963084 -2.445219 0.238756 17 1 0 -0.370038 -1.244617 2.300120 18 6 0 -2.082705 -0.779310 -0.707033 19 1 0 -3.087613 -1.140197 -0.447970 20 1 0 -1.883305 -1.172796 -1.712870 21 6 0 -2.082708 0.778351 -0.707894 22 1 0 -3.087931 1.139529 -0.450459 23 1 0 -1.882140 1.170753 -1.713932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534144 0.9990154 0.9274007 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1410970852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000072 0.000051 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586529 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0093 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 0.000002334 0.000001504 -0.000004215 2 1 0.000000380 -0.000000091 -0.000000704 3 6 -0.000011199 -0.000001628 0.000001374 4 1 -0.000003636 0.000001759 -0.000001731 5 8 0.000023889 -0.000019918 0.000002306 6 8 -0.000018875 -0.000017076 0.000001546 7 6 0.000007499 0.000032917 0.000002422 8 1 0.000002496 0.000003421 0.000002061 9 1 -0.000000579 -0.000003215 0.000002958 10 6 -0.000000595 0.000000333 0.000001269 11 6 -0.000000520 -0.000000994 -0.000003497 12 6 0.000002348 0.000002277 0.000003681 13 6 -0.000001783 0.000000873 -0.000000989 14 1 -0.000000152 0.000000983 -0.000000881 15 1 -0.000000007 -0.000000093 -0.000000274 16 1 0.000003912 0.000000651 0.000001955 17 1 0.000000568 0.000000337 -0.000000129 18 6 0.000000412 -0.000000242 -0.000000437 19 1 -0.000000375 0.000001450 -0.000003257 20 1 -0.000003369 -0.000000813 -0.000000723 21 6 -0.000002189 -0.000001824 -0.000001225 22 1 -0.000001145 -0.000000360 -0.000000647 23 1 0.000000588 -0.000000250 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032917 RMS 0.000006693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021141 RMS 0.000003046 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 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03844 0.00091 0.00218 0.00338 0.00498 Eigenvalues --- 0.01346 0.01453 0.01498 0.01617 0.02307 Eigenvalues --- 0.02388 0.02525 0.02842 0.03197 0.03535 Eigenvalues --- 0.03623 0.04080 0.04362 0.04642 0.05148 Eigenvalues --- 0.05189 0.05472 0.06635 0.07195 0.07465 Eigenvalues --- 0.07503 0.07955 0.08523 0.09078 0.09473 Eigenvalues --- 0.09578 0.10279 0.10657 0.10968 0.11807 Eigenvalues --- 0.11868 0.12624 0.14567 0.18598 0.18939 Eigenvalues --- 0.23097 0.25490 0.25799 0.25893 0.28663 Eigenvalues --- 0.29155 0.29884 0.30415 0.31510 0.31895 Eigenvalues --- 0.31928 0.32783 0.34009 0.35270 0.35273 Eigenvalues --- 0.35974 0.36064 0.38049 0.38792 0.39363 Eigenvalues --- 0.41535 0.41588 0.43844 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 -0.56361 -0.56255 0.17598 -0.17366 -0.15418 D23 R2 D42 D63 D3 1 0.15258 0.12198 0.11667 -0.11578 0.11474 RFO step: Lambda0=2.720938405D-11 Lambda=-1.95934311D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009500 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R2 2.61423 0.00000 0.00000 0.00001 0.00001 2.61424 R3 2.63216 0.00000 0.00000 0.00001 0.00001 2.63216 R4 4.34759 0.00000 0.00000 0.00043 0.00043 4.34802 R5 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R6 2.63210 -0.00001 0.00000 -0.00001 -0.00001 2.63209 R7 4.34916 0.00000 0.00000 -0.00047 -0.00047 4.34869 R8 2.68433 0.00002 0.00000 0.00011 0.00011 2.68445 R9 2.68447 -0.00002 0.00000 -0.00013 -0.00013 2.68434 R10 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R11 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R12 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R13 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R16 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R17 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07554 0.00000 0.00000 0.00000 0.00000 2.07553 A1 2.22080 0.00000 0.00000 0.00008 0.00008 2.22088 A2 2.03260 0.00000 0.00000 0.00002 0.00002 2.03262 A3 1.54617 0.00000 0.00000 -0.00005 -0.00005 1.54611 A4 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90155 A5 1.86856 0.00000 0.00000 -0.00010 -0.00010 1.86846 A6 1.78476 0.00000 0.00000 -0.00001 -0.00001 1.78476 A7 2.22102 0.00000 0.00000 -0.00011 -0.00011 2.22091 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86820 0.00000 0.00000 0.00010 0.00010 1.86830 A10 2.03265 0.00000 0.00000 0.00001 0.00001 2.03266 A11 1.54574 0.00000 0.00000 0.00018 0.00018 1.54591 A12 1.78510 -0.00001 0.00000 -0.00012 -0.00012 1.78498 A13 1.84724 -0.00001 0.00000 -0.00006 -0.00006 1.84718 A14 1.84720 0.00000 0.00000 0.00002 0.00002 1.84722 A15 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A16 1.91795 0.00000 0.00000 0.00001 0.00001 1.91795 A17 1.91223 0.00000 0.00000 -0.00007 -0.00007 1.91216 A18 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91795 A19 1.91216 0.00000 0.00000 0.00008 0.00008 1.91224 A20 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A21 2.06898 0.00000 0.00000 -0.00002 -0.00002 2.06896 A22 2.09665 0.00000 0.00000 0.00001 0.00001 2.09666 A23 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 1.69837 0.00000 0.00000 0.00004 0.00004 1.69841 A25 1.73639 0.00000 0.00000 -0.00002 -0.00002 1.73637 A26 1.64365 0.00000 0.00000 0.00012 0.00012 1.64377 A27 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07694 A28 2.10618 0.00000 0.00000 -0.00002 -0.00002 2.10616 A29 2.02367 0.00000 0.00000 -0.00001 -0.00001 2.02366 A30 1.69872 0.00000 0.00000 -0.00011 -0.00011 1.69861 A31 1.73605 0.00000 0.00000 0.00008 0.00008 1.73613 A32 1.64418 0.00000 0.00000 -0.00010 -0.00010 1.64408 A33 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A34 2.10593 0.00000 0.00000 0.00004 0.00004 2.10597 A35 2.02371 0.00000 0.00000 0.00000 0.00000 2.02371 A36 2.06889 0.00000 0.00000 0.00002 0.00002 2.06891 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A38 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09671 A39 1.88590 0.00000 0.00000 0.00001 0.00001 1.88592 A40 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A41 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A42 1.83828 0.00000 0.00000 -0.00001 -0.00001 1.83827 A43 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A44 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A45 1.96917 0.00000 0.00000 -0.00001 -0.00001 1.96917 A46 1.88603 0.00000 0.00000 -0.00001 -0.00001 1.88602 A47 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A48 1.90561 0.00000 0.00000 0.00001 0.00001 1.90563 A49 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93668 A50 1.83822 0.00000 0.00000 0.00001 0.00001 1.83822 D1 0.00040 0.00000 0.00000 -0.00045 -0.00045 -0.00006 D2 -2.59228 0.00000 0.00000 -0.00028 -0.00028 -2.59256 D3 1.77274 0.00000 0.00000 -0.00018 -0.00018 1.77255 D4 2.59253 0.00000 0.00000 -0.00028 -0.00028 2.59225 D5 -0.00015 0.00000 0.00000 -0.00010 -0.00010 -0.00025 D6 -1.91832 0.00000 0.00000 -0.00001 -0.00001 -1.91832 D7 -1.77271 0.00000 0.00000 -0.00034 -0.00034 -1.77305 D8 1.91780 -0.00001 0.00000 -0.00016 -0.00016 1.91764 D9 -0.00037 0.00000 0.00000 -0.00007 -0.00007 -0.00044 D10 2.47162 0.00000 0.00000 0.00018 0.00018 2.47180 D11 -0.18704 0.00000 0.00000 0.00000 0.00000 -0.18704 D12 -2.16069 0.00000 0.00000 0.00012 0.00012 -2.16057 D13 3.04020 0.00000 0.00000 0.00001 0.00001 3.04022 D14 0.92604 0.00000 0.00000 0.00001 0.00001 0.92605 D15 -1.11947 0.00000 0.00000 0.00002 0.00002 -1.11945 D16 -0.99618 0.00000 0.00000 0.00005 0.00005 -0.99613 D17 -3.11034 0.00000 0.00000 0.00005 0.00005 -3.11029 D18 1.12733 0.00000 0.00000 0.00006 0.00006 1.12739 D19 1.00181 0.00000 0.00000 0.00001 0.00001 1.00181 D20 -1.11235 0.00000 0.00000 0.00000 0.00000 -1.11235 D21 3.12532 0.00000 0.00000 0.00001 0.00001 3.12533 D22 0.18728 0.00000 0.00000 0.00014 0.00014 0.18742 D23 -2.47191 0.00000 0.00000 0.00033 0.00033 -2.47158 D24 2.16070 0.00000 0.00000 0.00019 0.00019 2.16089 D25 0.99680 0.00000 0.00000 0.00008 0.00008 0.99688 D26 3.11096 0.00000 0.00000 0.00006 0.00006 3.11102 D27 -1.12681 0.00000 0.00000 0.00007 0.00007 -1.12674 D28 -3.03959 0.00000 0.00000 0.00005 0.00005 -3.03954 D29 -0.92543 0.00000 0.00000 0.00003 0.00003 -0.92540 D30 1.11998 0.00000 0.00000 0.00004 0.00004 1.12003 D31 -1.00121 0.00000 0.00000 0.00009 0.00009 -1.00112 D32 1.11295 0.00000 0.00000 0.00007 0.00007 1.11302 D33 -3.12482 0.00000 0.00000 0.00008 0.00008 -3.12474 D34 -0.30148 0.00000 0.00000 -0.00014 -0.00014 -0.30161 D35 1.78324 0.00000 0.00000 -0.00016 -0.00016 1.78308 D36 -2.37603 0.00000 0.00000 -0.00019 -0.00019 -2.37623 D37 0.30138 0.00000 0.00000 0.00008 0.00008 0.30147 D38 -1.78331 0.00000 0.00000 0.00009 0.00009 -1.78322 D39 2.37598 0.00000 0.00000 0.00005 0.00005 2.37603 D40 -1.15215 0.00000 0.00000 -0.00006 -0.00006 -1.15221 D41 -2.98712 0.00000 0.00000 -0.00005 -0.00005 -2.98718 D42 0.58076 0.00000 0.00000 0.00011 0.00011 0.58087 D43 1.73995 0.00000 0.00000 -0.00015 -0.00015 1.73981 D44 -0.09502 0.00000 0.00000 -0.00014 -0.00014 -0.09516 D45 -2.81032 0.00000 0.00000 0.00002 0.00002 -2.81031 D46 -0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00018 D47 2.89288 0.00000 0.00000 -0.00003 -0.00003 2.89284 D48 -2.89311 0.00000 0.00000 -0.00002 -0.00002 -2.89313 D49 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D50 1.21393 0.00000 0.00000 -0.00003 -0.00003 1.21390 D51 -2.96066 0.00000 0.00000 -0.00002 -0.00002 -2.96069 D52 -0.96101 0.00000 0.00000 -0.00002 -0.00002 -0.96103 D53 -0.54966 0.00000 0.00000 -0.00015 -0.00015 -0.54981 D54 1.55893 0.00000 0.00000 -0.00014 -0.00014 1.55879 D55 -2.72461 0.00000 0.00000 -0.00014 -0.00014 -2.72475 D56 3.00584 0.00000 0.00000 0.00001 0.00001 3.00585 D57 -1.16875 0.00000 0.00000 0.00001 0.00001 -1.16874 D58 0.83089 0.00000 0.00000 0.00002 0.00002 0.83091 D59 1.15248 0.00000 0.00000 -0.00002 -0.00002 1.15246 D60 -1.73952 0.00000 0.00000 -0.00010 -0.00010 -1.73961 D61 2.98727 0.00000 0.00000 0.00001 0.00001 2.98728 D62 0.09527 0.00000 0.00000 -0.00007 -0.00007 0.09521 D63 -0.58122 0.00000 0.00000 0.00015 0.00015 -0.58107 D64 2.80997 0.00000 0.00000 0.00008 0.00008 2.81005 D65 2.96174 0.00000 0.00000 -0.00004 -0.00004 2.96170 D66 0.96204 0.00000 0.00000 -0.00003 -0.00003 0.96201 D67 -1.21294 0.00000 0.00000 -0.00002 -0.00002 -1.21296 D68 -1.55715 0.00000 0.00000 -0.00022 -0.00022 -1.55738 D69 2.72633 0.00000 0.00000 -0.00021 -0.00021 2.72612 D70 0.55135 0.00000 0.00000 -0.00019 -0.00019 0.55115 D71 1.16994 0.00000 0.00000 -0.00008 -0.00008 1.16986 D72 -0.82977 0.00000 0.00000 -0.00006 -0.00006 -0.82983 D73 -3.00475 0.00000 0.00000 -0.00005 -0.00005 -3.00480 D74 -0.00106 0.00000 0.00000 0.00018 0.00018 -0.00088 D75 -2.09845 0.00000 0.00000 0.00019 0.00019 -2.09826 D76 2.16622 0.00000 0.00000 0.00018 0.00018 2.16640 D77 2.09616 0.00000 0.00000 0.00021 0.00021 2.09637 D78 -0.00122 0.00000 0.00000 0.00022 0.00022 -0.00101 D79 -2.01974 0.00000 0.00000 0.00021 0.00021 -2.01953 D80 -2.16845 0.00000 0.00000 0.00020 0.00020 -2.16824 D81 2.01735 0.00000 0.00000 0.00021 0.00021 2.01756 D82 -0.00116 0.00000 0.00000 0.00020 0.00020 -0.00096 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-9.783114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3006 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,11) 2.3015 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4205 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4206 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1045 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0936 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4114 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,21) 1.5146 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R19 R(12,18) 1.5146 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2426 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.4593 -DE/DX = 0.0 ! ! A3 A(2,1,12) 88.5888 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.951 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.0603 -DE/DX = 0.0 ! ! A6 A(6,1,12) 102.2594 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.255 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.9512 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.0401 -DE/DX = 0.0 ! ! A10 A(4,3,5) 116.4624 -DE/DX = 0.0 ! ! A11 A(4,3,11) 88.5642 -DE/DX = 0.0 ! ! A12 A(5,3,11) 102.279 -DE/DX = 0.0 ! ! A13 A(3,5,7) 105.8392 -DE/DX = 0.0 ! ! A14 A(1,6,7) 105.8367 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.2915 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.8902 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.5627 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.8921 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.5587 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.5835 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5437 -DE/DX = 0.0 ! ! A22 A(11,10,14) 120.1292 -DE/DX = 0.0 ! ! A23 A(13,10,14) 119.7621 -DE/DX = 0.0 ! ! A24 A(3,11,10) 97.3092 -DE/DX = 0.0 ! ! A25 A(3,11,15) 99.4877 -DE/DX = 0.0 ! ! A26 A(3,11,21) 94.174 -DE/DX = 0.0 ! ! A27 A(10,11,15) 119.0014 -DE/DX = 0.0 ! ! A28 A(10,11,21) 120.6755 -DE/DX = 0.0 ! ! A29 A(15,11,21) 115.948 -DE/DX = 0.0 ! ! A30 A(1,12,13) 97.3294 -DE/DX = 0.0 ! ! A31 A(1,12,16) 99.4684 -DE/DX = 0.0 ! ! A32 A(1,12,18) 94.2044 -DE/DX = 0.0 ! ! A33 A(13,12,16) 119.0008 -DE/DX = 0.0 ! ! A34 A(13,12,18) 120.6609 -DE/DX = 0.0 ! ! A35 A(16,12,18) 115.95 -DE/DX = 0.0 ! ! A36 A(10,13,12) 118.5385 -DE/DX = 0.0 ! ! A37 A(10,13,17) 119.7621 -DE/DX = 0.0 ! ! A38 A(12,13,17) 120.133 -DE/DX = 0.0 ! ! A39 A(12,18,19) 108.0544 -DE/DX = 0.0 ! ! A40 A(12,18,20) 110.1679 -DE/DX = 0.0 ! ! A41 A(12,18,21) 112.8254 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3257 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1832 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9625 -DE/DX = 0.0 ! ! A45 A(11,21,18) 112.8253 -DE/DX = 0.0 ! ! A46 A(11,21,22) 108.0614 -DE/DX = 0.0 ! ! A47 A(11,21,23) 110.1629 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.1836 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9638 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.322 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0227 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -148.5267 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 101.5703 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 148.541 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -0.0084 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -109.9114 -DE/DX = 0.0 ! ! D7 D(12,1,3,4) -101.569 -DE/DX = 0.0 ! ! D8 D(12,1,3,5) 109.8816 -DE/DX = 0.0 ! ! D9 D(12,1,3,11) -0.0214 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 141.6134 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -10.7167 -DE/DX = 0.0 ! ! D12 D(12,1,6,7) -123.7984 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 174.1909 -DE/DX = 0.0 ! ! D14 D(2,1,12,16) 53.0584 -DE/DX = 0.0 ! ! D15 D(2,1,12,18) -64.1409 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) -57.0771 -DE/DX = 0.0 ! ! D17 D(3,1,12,16) -178.2096 -DE/DX = 0.0 ! ! D18 D(3,1,12,18) 64.5911 -DE/DX = 0.0 ! ! D19 D(6,1,12,13) 57.3994 -DE/DX = 0.0 ! ! D20 D(6,1,12,16) -63.7331 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 179.0676 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) 10.7306 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -141.6303 -DE/DX = 0.0 ! ! D24 D(11,3,5,7) 123.7988 -DE/DX = 0.0 ! ! D25 D(1,3,11,10) 57.1122 -DE/DX = 0.0 ! ! D26 D(1,3,11,15) 178.2447 -DE/DX = 0.0 ! ! D27 D(1,3,11,21) -64.5616 -DE/DX = 0.0 ! ! D28 D(4,3,11,10) -174.1559 -DE/DX = 0.0 ! ! D29 D(4,3,11,15) -53.0235 -DE/DX = 0.0 ! ! D30 D(4,3,11,21) 64.1702 -DE/DX = 0.0 ! ! D31 D(5,3,11,10) -57.3653 -DE/DX = 0.0 ! ! D32 D(5,3,11,15) 63.7671 -DE/DX = 0.0 ! ! D33 D(5,3,11,21) -179.0392 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) -17.2733 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) 102.172 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) -136.1366 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) 17.268 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) -102.1761 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) 136.1338 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) -66.0133 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -171.1495 -DE/DX = 0.0 ! ! D42 D(13,10,11,21) 33.2752 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) 99.692 -DE/DX = 0.0 ! ! D44 D(14,10,11,15) -5.4442 -DE/DX = 0.0 ! ! D45 D(14,10,11,21) -161.0196 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) -0.0039 -DE/DX = 0.0 ! ! D47 D(11,10,13,17) 165.7497 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) -165.763 -DE/DX = 0.0 ! ! D49 D(14,10,13,17) -0.0094 -DE/DX = 0.0 ! ! D50 D(3,11,21,18) 69.5531 -DE/DX = 0.0 ! ! D51 D(3,11,21,22) -169.6335 -DE/DX = 0.0 ! ! D52 D(3,11,21,23) -55.0621 -DE/DX = 0.0 ! ! D53 D(10,11,21,18) -31.4933 -DE/DX = 0.0 ! ! D54 D(10,11,21,22) 89.3201 -DE/DX = 0.0 ! ! D55 D(10,11,21,23) -156.1085 -DE/DX = 0.0 ! ! D56 D(15,11,21,18) 172.2219 -DE/DX = 0.0 ! ! D57 D(15,11,21,22) -66.9647 -DE/DX = 0.0 ! ! D58 D(15,11,21,23) 47.6067 -DE/DX = 0.0 ! ! D59 D(1,12,13,10) 66.0323 -DE/DX = 0.0 ! ! D60 D(1,12,13,17) -99.6669 -DE/DX = 0.0 ! ! D61 D(16,12,13,10) 171.1579 -DE/DX = 0.0 ! ! D62 D(16,12,13,17) 5.4587 -DE/DX = 0.0 ! ! D63 D(18,12,13,10) -33.3014 -DE/DX = 0.0 ! ! D64 D(18,12,13,17) 160.9993 -DE/DX = 0.0 ! ! D65 D(1,12,18,19) 169.6954 -DE/DX = 0.0 ! ! D66 D(1,12,18,20) 55.1209 -DE/DX = 0.0 ! ! D67 D(1,12,18,21) -69.4965 -DE/DX = 0.0 ! ! D68 D(13,12,18,19) -89.2183 -DE/DX = 0.0 ! ! D69 D(13,12,18,20) 156.2072 -DE/DX = 0.0 ! ! D70 D(13,12,18,21) 31.5898 -DE/DX = 0.0 ! ! D71 D(16,12,18,19) 67.0324 -DE/DX = 0.0 ! ! D72 D(16,12,18,20) -47.5422 -DE/DX = 0.0 ! ! D73 D(16,12,18,21) -172.1596 -DE/DX = 0.0 ! ! D74 D(12,18,21,11) -0.061 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.2321 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 124.1154 -DE/DX = 0.0 ! ! D77 D(19,18,21,11) 120.1011 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.07 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.7226 -DE/DX = 0.0 ! ! D80 D(20,18,21,11) -124.2429 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.5859 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -0.0666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716415 0.691465 -0.871337 2 1 0 -0.388327 1.345639 -1.667486 3 6 0 -0.716762 -0.691929 -0.870987 4 1 0 -0.388744 -1.346850 -1.666537 5 8 0 -1.780786 -1.143811 -0.094021 6 8 0 -1.780352 1.144278 -0.094737 7 6 0 -2.578849 0.000424 0.173580 8 1 0 -3.467682 0.000355 -0.482136 9 1 0 -2.877226 0.000842 1.225655 10 6 0 0.785466 -0.705643 1.529359 11 6 0 1.108160 -1.366503 0.358400 12 6 0 1.107531 1.366278 0.357816 13 6 0 0.785088 0.705794 1.529088 14 1 0 0.318932 -1.245236 2.349681 15 1 0 0.970926 -2.445480 0.306091 16 1 0 0.969876 2.445179 0.305045 17 1 0 0.318134 1.245451 2.349123 18 6 0 2.115719 0.778738 -0.607830 19 1 0 3.112896 1.139569 -0.320372 20 1 0 1.945127 1.171873 -1.619088 21 6 0 2.115490 -0.778923 -0.608106 22 1 0 3.112909 -1.140158 -0.321995 23 1 0 1.943606 -1.171676 -1.619304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 C 1.383393 2.212230 0.000000 4 H 2.212337 2.692489 1.081396 0.000000 5 O 2.259500 3.257621 1.392847 2.109932 0.000000 6 O 1.392878 2.109934 2.259523 3.257736 2.288089 7 C 2.244559 3.161885 2.244513 3.161920 1.420488 8 H 2.863315 3.563323 2.863219 3.563373 2.074937 9 H 3.089245 4.046401 3.089246 4.046429 2.062512 10 C 3.157673 3.975597 2.831703 3.464631 3.068063 11 C 3.012733 3.701271 2.301475 2.518229 2.932625 12 C 2.300646 2.517909 3.012344 3.701068 3.853191 13 C 2.831388 3.464736 3.157459 3.975330 3.555170 14 H 3.898424 4.832234 3.428049 4.079355 3.223475 15 H 3.751517 4.484993 2.703470 2.635707 3.070237 16 H 2.702400 2.635257 3.750899 4.484692 4.539410 17 H 3.427616 4.079495 3.897892 4.831689 4.010360 18 C 2.845705 2.777498 3.202352 3.451278 4.375265 19 H 3.894610 3.757092 4.280636 4.500657 5.404922 20 H 2.806017 2.340415 3.334526 3.434118 4.644422 21 C 3.201721 3.450383 2.845755 2.777409 3.946947 22 H 4.280227 4.499798 3.894699 3.756605 4.899004 23 H 3.332636 3.431779 2.804941 2.339396 4.024719 6 7 8 9 10 6 O 0.000000 7 C 1.420561 0.000000 8 H 2.075023 1.104531 0.000000 9 H 2.062525 1.093568 1.806984 0.000000 10 C 3.555745 3.695306 4.757501 3.742549 0.000000 11 C 3.853940 3.936583 4.849034 4.301751 1.382755 12 C 2.931545 3.935594 4.848076 4.300679 2.401895 13 C 3.067664 3.694729 4.756966 3.741867 1.411437 14 H 4.011478 3.832000 4.889697 3.609927 1.087080 15 H 4.540546 4.312877 5.128806 4.651705 2.134904 16 H 3.068538 4.311329 5.127254 4.649999 3.385355 17 H 3.222783 3.830873 4.888629 3.608539 2.167298 18 C 3.946676 4.822379 5.638798 5.375526 2.922420 19 H 4.898450 5.825599 6.680417 6.290346 3.499034 20 H 4.025370 5.005228 5.653637 5.720049 3.844815 21 C 4.374909 4.822367 5.638700 5.375678 2.518549 22 H 5.405025 5.826031 6.680613 6.291170 3.005546 23 H 4.642824 5.004083 5.652331 5.719179 3.387116 11 12 13 14 15 11 C 0.000000 12 C 2.732782 0.000000 13 C 2.401937 1.382782 0.000000 14 H 2.145411 3.377784 2.167301 0.000000 15 H 1.088927 3.814557 3.385378 2.458036 0.000000 16 H 3.814562 1.088926 2.134921 4.268891 4.890659 17 H 3.377784 2.145472 1.087076 2.490687 4.268851 18 C 2.559460 1.514635 2.518396 4.008963 3.541382 19 H 3.280258 2.129043 3.004555 4.541224 4.222922 20 H 3.324805 2.155808 3.387319 4.923216 4.211963 21 C 1.514628 2.559467 2.922661 3.491930 2.218828 22 H 2.129129 3.281144 3.500400 3.867196 2.585818 23 H 2.155746 3.324039 3.844402 4.289268 2.505161 16 17 18 19 20 16 H 0.000000 17 H 2.458123 0.000000 18 C 2.218856 3.491805 0.000000 19 H 2.586174 3.866279 1.098723 0.000000 20 H 2.504937 4.289431 1.098317 1.746823 0.000000 21 C 3.541342 4.009212 1.557661 2.181335 2.203795 22 H 4.223791 4.542772 2.181342 2.279727 2.896835 23 H 4.211046 4.922710 2.203819 2.897640 2.343550 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098326 1.746789 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755775 -0.691668 -0.889762 2 1 0 0.450607 -1.346196 -1.694689 3 6 0 0.755898 0.691725 -0.889928 4 1 0 0.450582 1.346294 -1.694750 5 8 0 1.797281 1.144074 -0.083129 6 8 0 1.797219 -1.144015 -0.082988 7 6 0 2.587570 0.000071 0.207539 8 1 0 3.494727 0.000040 -0.422583 9 1 0 2.855846 0.000096 1.267689 10 6 0 -0.814122 0.706092 1.466631 11 6 0 -1.103419 1.366460 0.286702 12 6 0 -1.102353 -1.366322 0.287173 13 6 0 -0.813519 -0.705345 1.466907 14 1 0 -0.371236 1.246070 2.299709 15 1 0 -0.964916 2.445440 0.237915 16 1 0 -0.963084 -2.445219 0.238756 17 1 0 -0.370038 -1.244617 2.300120 18 6 0 -2.082705 -0.779310 -0.707033 19 1 0 -3.087613 -1.140197 -0.447970 20 1 0 -1.883305 -1.172796 -1.712870 21 6 0 -2.082708 0.778351 -0.707894 22 1 0 -3.087931 1.139529 -0.450459 23 1 0 -1.882140 1.170753 -1.713932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534144 0.9990154 0.9274007 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05341 1.07611 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19959 1.20300 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39993 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46296 1.48673 1.53313 1.56386 1.58418 Alpha virt. eigenvalues -- 1.62899 1.64402 1.67985 1.73244 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55042 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70152 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80344 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60325 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925857 0.363412 0.511394 -0.045553 -0.040897 0.232639 2 H 0.363412 0.566973 -0.045548 -0.000242 0.002095 -0.034868 3 C 0.511394 -0.045548 4.925752 0.363410 0.232675 -0.040896 4 H -0.045553 -0.000242 0.363410 0.566927 -0.034865 0.002095 5 O -0.040897 0.002095 0.232675 -0.034865 8.198784 -0.046017 6 O 0.232639 -0.034868 -0.040896 0.002095 -0.046017 8.198935 7 C -0.062514 0.005511 -0.062513 0.005512 0.265681 0.265664 8 H 0.005054 0.000722 0.005053 0.000721 -0.050474 -0.050466 9 H 0.005085 -0.000316 0.005087 -0.000316 -0.034079 -0.034083 10 C -0.027117 0.001154 -0.014247 -0.000244 0.001626 0.002488 11 C -0.005091 0.001567 0.108636 -0.025374 -0.020413 -0.000061 12 C 0.108704 -0.025403 -0.005099 0.001566 -0.000065 -0.020461 13 C -0.014303 -0.000239 -0.027154 0.001156 0.002499 0.001626 14 H 0.000247 0.000012 0.000048 -0.000105 0.000453 -0.000013 15 H 0.000943 -0.000045 -0.008916 0.000009 0.000693 -0.000014 16 H -0.008936 0.000005 0.000946 -0.000045 -0.000014 0.000696 17 H 0.000046 -0.000105 0.000247 0.000012 -0.000013 0.000456 18 C -0.016358 -0.002059 -0.008681 0.000179 0.000172 0.000369 19 H 0.002107 -0.000275 0.000388 0.000014 -0.000001 -0.000024 20 H -0.005279 0.007906 0.000463 -0.000509 -0.000004 0.000142 21 C -0.008673 0.000176 -0.016301 -0.002073 0.000365 0.000171 22 H 0.000389 0.000014 0.002105 -0.000275 -0.000024 -0.000001 23 H 0.000464 -0.000512 -0.005298 0.007922 0.000142 -0.000004 7 8 9 10 11 12 1 C -0.062514 0.005054 0.005085 -0.027117 -0.005091 0.108704 2 H 0.005511 0.000722 -0.000316 0.001154 0.001567 -0.025403 3 C -0.062513 0.005053 0.005087 -0.014247 0.108636 -0.005099 4 H 0.005512 0.000721 -0.000316 -0.000244 -0.025374 0.001566 5 O 0.265681 -0.050474 -0.034079 0.001626 -0.020413 -0.000065 6 O 0.265664 -0.050466 -0.034083 0.002488 -0.000061 -0.020461 7 C 4.653394 0.344922 0.370049 0.002090 0.001060 0.001063 8 H 0.344922 0.685954 -0.067648 0.000173 -0.000104 -0.000104 9 H 0.370049 -0.067648 0.603074 -0.000027 0.000222 0.000223 10 C 0.002090 0.000173 -0.000027 4.863614 0.567623 -0.040454 11 C 0.001060 -0.000104 0.000222 0.567623 4.996662 -0.023078 12 C 0.001063 -0.000104 0.000223 -0.040454 -0.023078 4.996840 13 C 0.002095 0.000173 -0.000027 0.513833 -0.040451 0.567509 14 H 0.000109 0.000002 0.000087 0.366951 -0.049078 0.005864 15 H -0.000073 0.000000 0.000003 -0.038389 0.361727 0.000197 16 H -0.000074 0.000000 0.000003 0.007059 0.000197 0.361729 17 H 0.000109 0.000002 0.000088 -0.050066 0.005862 -0.049076 18 C 0.000003 0.000003 -0.000003 -0.030108 -0.035102 0.371207 19 H 0.000000 0.000000 0.000000 0.001832 0.002199 -0.034292 20 H -0.000011 0.000001 -0.000001 0.000898 0.001634 -0.037696 21 C 0.000003 0.000003 -0.000003 -0.024798 0.371267 -0.035081 22 H 0.000000 0.000000 0.000000 -0.005797 -0.034286 0.002211 23 H -0.000011 0.000001 -0.000001 0.003486 -0.037721 0.001624 13 14 15 16 17 18 1 C -0.014303 0.000247 0.000943 -0.008936 0.000046 -0.016358 2 H -0.000239 0.000012 -0.000045 0.000005 -0.000105 -0.002059 3 C -0.027154 0.000048 -0.008916 0.000946 0.000247 -0.008681 4 H 0.001156 -0.000105 0.000009 -0.000045 0.000012 0.000179 5 O 0.002499 0.000453 0.000693 -0.000014 -0.000013 0.000172 6 O 0.001626 -0.000013 -0.000014 0.000696 0.000456 0.000369 7 C 0.002095 0.000109 -0.000073 -0.000074 0.000109 0.000003 8 H 0.000173 0.000002 0.000000 0.000000 0.000002 0.000003 9 H -0.000027 0.000087 0.000003 0.000003 0.000088 -0.000003 10 C 0.513833 0.366951 -0.038389 0.007059 -0.050066 -0.030108 11 C -0.040451 -0.049078 0.361727 0.000197 0.005862 -0.035102 12 C 0.567509 0.005864 0.000197 0.361729 -0.049076 0.371207 13 C 4.863864 -0.050073 0.007058 -0.038391 0.366957 -0.024795 14 H -0.050073 0.612044 -0.007912 -0.000146 -0.007056 -0.000117 15 H 0.007058 -0.007912 0.610163 -0.000003 -0.000146 0.005215 16 H -0.038391 -0.000146 -0.000003 0.610147 -0.007910 -0.053186 17 H 0.366957 -0.007056 -0.000146 -0.007910 0.612026 0.005621 18 C -0.024795 -0.000117 0.005215 -0.053186 0.005621 5.075107 19 H -0.005816 -0.000002 -0.000109 -0.000539 -0.000064 0.368644 20 H 0.003493 0.000016 -0.000165 -0.001216 -0.000185 0.356921 21 C -0.030128 0.005622 -0.053196 0.005215 -0.000116 0.329143 22 H 0.001823 -0.000064 -0.000545 -0.000109 -0.000002 -0.035154 23 H 0.000900 -0.000185 -0.001207 -0.000165 0.000016 -0.028740 19 20 21 22 23 1 C 0.002107 -0.005279 -0.008673 0.000389 0.000464 2 H -0.000275 0.007906 0.000176 0.000014 -0.000512 3 C 0.000388 0.000463 -0.016301 0.002105 -0.005298 4 H 0.000014 -0.000509 -0.002073 -0.000275 0.007922 5 O -0.000001 -0.000004 0.000365 -0.000024 0.000142 6 O -0.000024 0.000142 0.000171 -0.000001 -0.000004 7 C 0.000000 -0.000011 0.000003 0.000000 -0.000011 8 H 0.000000 0.000001 0.000003 0.000000 0.000001 9 H 0.000000 -0.000001 -0.000003 0.000000 -0.000001 10 C 0.001832 0.000898 -0.024798 -0.005797 0.003486 11 C 0.002199 0.001634 0.371267 -0.034286 -0.037721 12 C -0.034292 -0.037696 -0.035081 0.002211 0.001624 13 C -0.005816 0.003493 -0.030128 0.001823 0.000900 14 H -0.000002 0.000016 0.005622 -0.000064 -0.000185 15 H -0.000109 -0.000165 -0.053196 -0.000545 -0.001207 16 H -0.000539 -0.001216 0.005215 -0.000109 -0.000165 17 H -0.000064 -0.000185 -0.000116 -0.000002 0.000016 18 C 0.368644 0.356921 0.329143 -0.035154 -0.028740 19 H 0.601460 -0.043441 -0.035156 -0.010680 0.004715 20 H -0.043441 0.625210 -0.028747 0.004708 -0.011486 21 C -0.035156 -0.028747 5.075079 0.368643 0.356897 22 H -0.010680 0.004708 0.368643 0.601479 -0.043457 23 H 0.004715 -0.011486 0.356897 -0.043457 0.625280 Mulliken charges: 1 1 C 0.078382 2 H 0.160066 3 C 0.078451 4 H 0.160078 5 O -0.478318 6 O -0.478370 7 C 0.207929 8 H 0.126016 9 H 0.152580 10 C -0.101579 11 C -0.147896 12 C -0.147929 13 C -0.101611 14 H 0.123297 15 H 0.124712 16 H 0.124739 17 H 0.123298 18 C -0.278282 19 H 0.149038 20 H 0.127351 21 C -0.278313 22 H 0.149021 23 H 0.127340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238448 3 C 0.238529 5 O -0.478318 6 O -0.478370 7 C 0.486525 10 C 0.021718 11 C -0.023184 12 C -0.023190 13 C 0.021688 18 C -0.001892 21 C -0.001953 Electronic spatial extent (au): = 1485.2022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8241 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0001 XZ= 2.8241 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7732 YYY= 0.0025 ZZZ= -0.9011 XYY= -4.0792 XXY= 0.0021 XXZ= 0.4492 XZZ= 11.0197 YZZ= 0.0025 YYZ= -2.8065 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9306 YYYY= -453.5180 ZZZZ= -374.8240 XXXY= 0.0062 XXXZ= 18.8637 YYYX= -0.0086 YYYZ= 0.0024 ZZZX= 10.3933 ZZZY= 0.0079 XXYY= -281.2310 XXZZ= -255.2354 YYZZ= -134.5014 XXYZ= -0.0044 YYXZ= 1.1861 ZZXY= -0.0004 N-N= 6.491410970852D+02 E-N=-2.463389891016D+03 KE= 4.958692621924D+02 1|1| IMPERIAL COLLEGE-CHWS-145|FTS|RB3LYP|6-31G(d)|C9H12O2|SL7514|04-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7164154464 ,0.6914646105,-0.8713365053|H,-0.3883265795,1.3456393443,-1.6674862867 |C,-0.7167619789,-0.6919286077,-0.8709872994|H,-0.3887435619,-1.346849 6589,-1.6665366223|O,-1.7807864888,-1.1438105959,-0.0940212475|O,-1.78 03521216,1.1442779496,-0.0947365432|C,-2.5788489274,0.0004240191,0.173 5799333|H,-3.4676816642,0.0003552054,-0.4821364755|H,-2.8772255357,0.0 008424262,1.2256549379|C,0.7854663236,-0.7056430524,1.529359395|C,1.10 81601243,-1.3665029741,0.3584004536|C,1.1075309589,1.3662784061,0.3578 162686|C,0.7850883998,0.7057939555,1.5290882839|H,0.3189322597,-1.2452 362941,2.3496814754|H,0.9709257976,-2.4454804928,0.3060914671|H,0.9698 759251,2.4451787039,0.3050453822|H,0.3181335177,1.2454507374,2.3491232 53|C,2.1157189039,0.7787381914,-0.6078296144|H,3.1128958976,1.13956903 44,-0.3203717018|H,1.9451271739,1.1718733676,-1.6190875816|C,2.1154895 631,-0.7789226531,-0.6081058051|H,3.1129091185,-1.1401578744,-0.321995 4974|H,1.9436063408,-1.171675748,-1.6193036697||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.4905865|RMSD=6.931e-009|RMSF=6.693e-006|Dipole=0. 0623871,-0.0002633,-0.4248803|Quadrupole=0.4506028,-1.711207,1.2606042 ,-0.0011801,-2.1262008,0.001023|PG=C01 [X(C9H12O2)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 30 minutes 41.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 04 21:59:18 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7164154464,0.6914646105,-0.8713365053 H,0,-0.3883265795,1.3456393443,-1.6674862867 C,0,-0.7167619789,-0.6919286077,-0.8709872994 H,0,-0.3887435619,-1.3468496589,-1.6665366223 O,0,-1.7807864888,-1.1438105959,-0.0940212475 O,0,-1.7803521216,1.1442779496,-0.0947365432 C,0,-2.5788489274,0.0004240191,0.1735799333 H,0,-3.4676816642,0.0003552054,-0.4821364755 H,0,-2.8772255357,0.0008424262,1.2256549379 C,0,0.7854663236,-0.7056430524,1.529359395 C,0,1.1081601243,-1.3665029741,0.3584004536 C,0,1.1075309589,1.3662784061,0.3578162686 C,0,0.7850883998,0.7057939555,1.5290882839 H,0,0.3189322597,-1.2452362941,2.3496814754 H,0,0.9709257976,-2.4454804928,0.3060914671 H,0,0.9698759251,2.4451787039,0.3050453822 H,0,0.3181335177,1.2454507374,2.349123253 C,0,2.1157189039,0.7787381914,-0.6078296144 H,0,3.1128958976,1.1395690344,-0.3203717018 H,0,1.9451271739,1.1718733676,-1.6190875816 C,0,2.1154895631,-0.7789226531,-0.6081058051 H,0,3.1129091185,-1.1401578744,-0.3219954974 H,0,1.9436063408,-1.171675748,-1.6193036697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.3006 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.3015 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4205 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4206 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1045 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0936 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.2426 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.4593 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 88.5888 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 108.951 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.0603 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 102.2594 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 127.255 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 108.9512 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 107.0401 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 116.4624 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 88.5642 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 102.279 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 105.8392 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 105.8367 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 107.2915 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.8902 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 109.5627 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.8921 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.5587 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.5835 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.5437 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.1292 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 119.7621 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 97.3092 calculate D2E/DX2 analytically ! ! A25 A(3,11,15) 99.4877 calculate D2E/DX2 analytically ! ! A26 A(3,11,21) 94.174 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 119.0014 calculate D2E/DX2 analytically ! ! A28 A(10,11,21) 120.6755 calculate D2E/DX2 analytically ! ! A29 A(15,11,21) 115.948 calculate D2E/DX2 analytically ! ! A30 A(1,12,13) 97.3294 calculate D2E/DX2 analytically ! ! A31 A(1,12,16) 99.4684 calculate D2E/DX2 analytically ! ! A32 A(1,12,18) 94.2044 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 119.0008 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 120.6609 calculate D2E/DX2 analytically ! ! A35 A(16,12,18) 115.95 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.5385 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 119.7621 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 120.133 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 108.0544 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 110.1679 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3257 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1832 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9625 calculate D2E/DX2 analytically ! ! A45 A(11,21,18) 112.8253 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 108.0614 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 110.1629 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.1836 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9638 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.322 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0227 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -148.5267 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 101.5703 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 148.541 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -0.0084 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -109.9114 calculate D2E/DX2 analytically ! ! D7 D(12,1,3,4) -101.569 calculate D2E/DX2 analytically ! ! D8 D(12,1,3,5) 109.8816 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,11) -0.0214 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 141.6134 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -10.7167 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,7) -123.7984 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 174.1909 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,16) 53.0584 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,18) -64.1409 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) -57.0771 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,16) -178.2096 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,18) 64.5911 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,13) 57.3994 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,16) -63.7331 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 179.0676 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) 10.7306 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -141.6303 calculate D2E/DX2 analytically ! ! D24 D(11,3,5,7) 123.7988 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,10) 57.1122 calculate D2E/DX2 analytically ! ! D26 D(1,3,11,15) 178.2447 calculate D2E/DX2 analytically ! ! D27 D(1,3,11,21) -64.5616 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,10) -174.1559 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,15) -53.0235 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,21) 64.1702 calculate D2E/DX2 analytically ! ! D31 D(5,3,11,10) -57.3653 calculate D2E/DX2 analytically ! ! D32 D(5,3,11,15) 63.7671 calculate D2E/DX2 analytically ! ! D33 D(5,3,11,21) -179.0392 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) -17.2733 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) 102.172 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) -136.1366 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) 17.268 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) -102.1761 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) 136.1338 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) -66.0133 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -171.1495 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,21) 33.2752 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) 99.692 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) -5.4442 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,21) -161.0196 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) -0.0039 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,17) 165.7497 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) -165.763 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,17) -0.0094 calculate D2E/DX2 analytically ! ! D50 D(3,11,21,18) 69.5531 calculate D2E/DX2 analytically ! ! D51 D(3,11,21,22) -169.6335 calculate D2E/DX2 analytically ! ! D52 D(3,11,21,23) -55.0621 calculate D2E/DX2 analytically ! ! D53 D(10,11,21,18) -31.4933 calculate D2E/DX2 analytically ! ! D54 D(10,11,21,22) 89.3201 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,23) -156.1085 calculate D2E/DX2 analytically ! ! D56 D(15,11,21,18) 172.2219 calculate D2E/DX2 analytically ! ! D57 D(15,11,21,22) -66.9647 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,23) 47.6067 calculate D2E/DX2 analytically ! ! D59 D(1,12,13,10) 66.0323 calculate D2E/DX2 analytically ! ! D60 D(1,12,13,17) -99.6669 calculate D2E/DX2 analytically ! ! D61 D(16,12,13,10) 171.1579 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,17) 5.4587 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,10) -33.3014 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,17) 160.9993 calculate D2E/DX2 analytically ! ! D65 D(1,12,18,19) 169.6954 calculate D2E/DX2 analytically ! ! D66 D(1,12,18,20) 55.1209 calculate D2E/DX2 analytically ! ! D67 D(1,12,18,21) -69.4965 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) -89.2183 calculate D2E/DX2 analytically ! ! D69 D(13,12,18,20) 156.2072 calculate D2E/DX2 analytically ! ! D70 D(13,12,18,21) 31.5898 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,19) 67.0324 calculate D2E/DX2 analytically ! ! D72 D(16,12,18,20) -47.5422 calculate D2E/DX2 analytically ! ! D73 D(16,12,18,21) -172.1596 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,11) -0.061 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -120.2321 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 124.1154 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,11) 120.1011 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) -0.07 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.7226 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,11) -124.2429 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.5859 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -0.0666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716415 0.691465 -0.871337 2 1 0 -0.388327 1.345639 -1.667486 3 6 0 -0.716762 -0.691929 -0.870987 4 1 0 -0.388744 -1.346850 -1.666537 5 8 0 -1.780786 -1.143811 -0.094021 6 8 0 -1.780352 1.144278 -0.094737 7 6 0 -2.578849 0.000424 0.173580 8 1 0 -3.467682 0.000355 -0.482136 9 1 0 -2.877226 0.000842 1.225655 10 6 0 0.785466 -0.705643 1.529359 11 6 0 1.108160 -1.366503 0.358400 12 6 0 1.107531 1.366278 0.357816 13 6 0 0.785088 0.705794 1.529088 14 1 0 0.318932 -1.245236 2.349681 15 1 0 0.970926 -2.445480 0.306091 16 1 0 0.969876 2.445179 0.305045 17 1 0 0.318134 1.245451 2.349123 18 6 0 2.115719 0.778738 -0.607830 19 1 0 3.112896 1.139569 -0.320372 20 1 0 1.945127 1.171873 -1.619088 21 6 0 2.115490 -0.778923 -0.608106 22 1 0 3.112909 -1.140158 -0.321995 23 1 0 1.943606 -1.171676 -1.619304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 C 1.383393 2.212230 0.000000 4 H 2.212337 2.692489 1.081396 0.000000 5 O 2.259500 3.257621 1.392847 2.109932 0.000000 6 O 1.392878 2.109934 2.259523 3.257736 2.288089 7 C 2.244559 3.161885 2.244513 3.161920 1.420488 8 H 2.863315 3.563323 2.863219 3.563373 2.074937 9 H 3.089245 4.046401 3.089246 4.046429 2.062512 10 C 3.157673 3.975597 2.831703 3.464631 3.068063 11 C 3.012733 3.701271 2.301475 2.518229 2.932625 12 C 2.300646 2.517909 3.012344 3.701068 3.853191 13 C 2.831388 3.464736 3.157459 3.975330 3.555170 14 H 3.898424 4.832234 3.428049 4.079355 3.223475 15 H 3.751517 4.484993 2.703470 2.635707 3.070237 16 H 2.702400 2.635257 3.750899 4.484692 4.539410 17 H 3.427616 4.079495 3.897892 4.831689 4.010360 18 C 2.845705 2.777498 3.202352 3.451278 4.375265 19 H 3.894610 3.757092 4.280636 4.500657 5.404922 20 H 2.806017 2.340415 3.334526 3.434118 4.644422 21 C 3.201721 3.450383 2.845755 2.777409 3.946947 22 H 4.280227 4.499798 3.894699 3.756605 4.899004 23 H 3.332636 3.431779 2.804941 2.339396 4.024719 6 7 8 9 10 6 O 0.000000 7 C 1.420561 0.000000 8 H 2.075023 1.104531 0.000000 9 H 2.062525 1.093568 1.806984 0.000000 10 C 3.555745 3.695306 4.757501 3.742549 0.000000 11 C 3.853940 3.936583 4.849034 4.301751 1.382755 12 C 2.931545 3.935594 4.848076 4.300679 2.401895 13 C 3.067664 3.694729 4.756966 3.741867 1.411437 14 H 4.011478 3.832000 4.889697 3.609927 1.087080 15 H 4.540546 4.312877 5.128806 4.651705 2.134904 16 H 3.068538 4.311329 5.127254 4.649999 3.385355 17 H 3.222783 3.830873 4.888629 3.608539 2.167298 18 C 3.946676 4.822379 5.638798 5.375526 2.922420 19 H 4.898450 5.825599 6.680417 6.290346 3.499034 20 H 4.025370 5.005228 5.653637 5.720049 3.844815 21 C 4.374909 4.822367 5.638700 5.375678 2.518549 22 H 5.405025 5.826031 6.680613 6.291170 3.005546 23 H 4.642824 5.004083 5.652331 5.719179 3.387116 11 12 13 14 15 11 C 0.000000 12 C 2.732782 0.000000 13 C 2.401937 1.382782 0.000000 14 H 2.145411 3.377784 2.167301 0.000000 15 H 1.088927 3.814557 3.385378 2.458036 0.000000 16 H 3.814562 1.088926 2.134921 4.268891 4.890659 17 H 3.377784 2.145472 1.087076 2.490687 4.268851 18 C 2.559460 1.514635 2.518396 4.008963 3.541382 19 H 3.280258 2.129043 3.004555 4.541224 4.222922 20 H 3.324805 2.155808 3.387319 4.923216 4.211963 21 C 1.514628 2.559467 2.922661 3.491930 2.218828 22 H 2.129129 3.281144 3.500400 3.867196 2.585818 23 H 2.155746 3.324039 3.844402 4.289268 2.505161 16 17 18 19 20 16 H 0.000000 17 H 2.458123 0.000000 18 C 2.218856 3.491805 0.000000 19 H 2.586174 3.866279 1.098723 0.000000 20 H 2.504937 4.289431 1.098317 1.746823 0.000000 21 C 3.541342 4.009212 1.557661 2.181335 2.203795 22 H 4.223791 4.542772 2.181342 2.279727 2.896835 23 H 4.211046 4.922710 2.203819 2.897640 2.343550 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098326 1.746789 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755775 -0.691668 -0.889762 2 1 0 0.450607 -1.346196 -1.694689 3 6 0 0.755898 0.691725 -0.889928 4 1 0 0.450582 1.346294 -1.694750 5 8 0 1.797281 1.144074 -0.083129 6 8 0 1.797219 -1.144015 -0.082988 7 6 0 2.587570 0.000071 0.207539 8 1 0 3.494727 0.000040 -0.422583 9 1 0 2.855846 0.000096 1.267689 10 6 0 -0.814122 0.706092 1.466631 11 6 0 -1.103419 1.366460 0.286702 12 6 0 -1.102353 -1.366322 0.287173 13 6 0 -0.813519 -0.705345 1.466907 14 1 0 -0.371236 1.246070 2.299709 15 1 0 -0.964916 2.445440 0.237915 16 1 0 -0.963084 -2.445219 0.238756 17 1 0 -0.370038 -1.244617 2.300120 18 6 0 -2.082705 -0.779310 -0.707033 19 1 0 -3.087613 -1.140197 -0.447970 20 1 0 -1.883305 -1.172796 -1.712870 21 6 0 -2.082708 0.778351 -0.707894 22 1 0 -3.087931 1.139529 -0.450459 23 1 0 -1.882140 1.170753 -1.713932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534144 0.9990154 0.9274007 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1410970852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586529 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.98D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05341 1.07611 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19959 1.20300 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39993 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46296 1.48673 1.53313 1.56386 1.58418 Alpha virt. eigenvalues -- 1.62899 1.64402 1.67985 1.73244 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55042 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70152 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80344 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60325 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925856 0.363412 0.511394 -0.045553 -0.040897 0.232639 2 H 0.363412 0.566973 -0.045548 -0.000242 0.002095 -0.034868 3 C 0.511394 -0.045548 4.925752 0.363410 0.232674 -0.040896 4 H -0.045553 -0.000242 0.363410 0.566927 -0.034865 0.002095 5 O -0.040897 0.002095 0.232674 -0.034865 8.198784 -0.046017 6 O 0.232639 -0.034868 -0.040896 0.002095 -0.046017 8.198935 7 C -0.062514 0.005511 -0.062513 0.005512 0.265681 0.265664 8 H 0.005054 0.000722 0.005053 0.000721 -0.050474 -0.050466 9 H 0.005085 -0.000316 0.005087 -0.000316 -0.034079 -0.034083 10 C -0.027117 0.001154 -0.014247 -0.000244 0.001626 0.002488 11 C -0.005091 0.001567 0.108636 -0.025374 -0.020413 -0.000061 12 C 0.108704 -0.025403 -0.005099 0.001566 -0.000065 -0.020461 13 C -0.014303 -0.000239 -0.027154 0.001156 0.002499 0.001626 14 H 0.000247 0.000012 0.000048 -0.000105 0.000453 -0.000013 15 H 0.000943 -0.000045 -0.008916 0.000009 0.000693 -0.000014 16 H -0.008936 0.000005 0.000946 -0.000045 -0.000014 0.000696 17 H 0.000046 -0.000105 0.000247 0.000012 -0.000013 0.000456 18 C -0.016358 -0.002059 -0.008681 0.000179 0.000172 0.000369 19 H 0.002107 -0.000275 0.000388 0.000014 -0.000001 -0.000024 20 H -0.005279 0.007906 0.000463 -0.000509 -0.000004 0.000142 21 C -0.008673 0.000176 -0.016301 -0.002073 0.000365 0.000171 22 H 0.000389 0.000014 0.002105 -0.000275 -0.000024 -0.000001 23 H 0.000464 -0.000512 -0.005298 0.007922 0.000142 -0.000004 7 8 9 10 11 12 1 C -0.062514 0.005054 0.005085 -0.027117 -0.005091 0.108704 2 H 0.005511 0.000722 -0.000316 0.001154 0.001567 -0.025403 3 C -0.062513 0.005053 0.005087 -0.014247 0.108636 -0.005099 4 H 0.005512 0.000721 -0.000316 -0.000244 -0.025374 0.001566 5 O 0.265681 -0.050474 -0.034079 0.001626 -0.020413 -0.000065 6 O 0.265664 -0.050466 -0.034083 0.002488 -0.000061 -0.020461 7 C 4.653395 0.344922 0.370049 0.002090 0.001060 0.001063 8 H 0.344922 0.685954 -0.067648 0.000173 -0.000104 -0.000104 9 H 0.370049 -0.067648 0.603074 -0.000027 0.000222 0.000223 10 C 0.002090 0.000173 -0.000027 4.863615 0.567623 -0.040454 11 C 0.001060 -0.000104 0.000222 0.567623 4.996660 -0.023078 12 C 0.001063 -0.000104 0.000223 -0.040454 -0.023078 4.996841 13 C 0.002095 0.000173 -0.000027 0.513833 -0.040451 0.567509 14 H 0.000109 0.000002 0.000087 0.366951 -0.049078 0.005864 15 H -0.000073 0.000000 0.000003 -0.038389 0.361727 0.000197 16 H -0.000074 0.000000 0.000003 0.007059 0.000197 0.361729 17 H 0.000109 0.000002 0.000088 -0.050066 0.005862 -0.049076 18 C 0.000003 0.000003 -0.000003 -0.030108 -0.035102 0.371207 19 H 0.000000 0.000000 0.000000 0.001832 0.002199 -0.034292 20 H -0.000011 0.000001 -0.000001 0.000898 0.001634 -0.037696 21 C 0.000003 0.000003 -0.000003 -0.024798 0.371267 -0.035081 22 H 0.000000 0.000000 0.000000 -0.005797 -0.034286 0.002211 23 H -0.000011 0.000001 -0.000001 0.003486 -0.037721 0.001624 13 14 15 16 17 18 1 C -0.014303 0.000247 0.000943 -0.008936 0.000046 -0.016358 2 H -0.000239 0.000012 -0.000045 0.000005 -0.000105 -0.002059 3 C -0.027154 0.000048 -0.008916 0.000946 0.000247 -0.008681 4 H 0.001156 -0.000105 0.000009 -0.000045 0.000012 0.000179 5 O 0.002499 0.000453 0.000693 -0.000014 -0.000013 0.000172 6 O 0.001626 -0.000013 -0.000014 0.000696 0.000456 0.000369 7 C 0.002095 0.000109 -0.000073 -0.000074 0.000109 0.000003 8 H 0.000173 0.000002 0.000000 0.000000 0.000002 0.000003 9 H -0.000027 0.000087 0.000003 0.000003 0.000088 -0.000003 10 C 0.513833 0.366951 -0.038389 0.007059 -0.050066 -0.030108 11 C -0.040451 -0.049078 0.361727 0.000197 0.005862 -0.035102 12 C 0.567509 0.005864 0.000197 0.361729 -0.049076 0.371207 13 C 4.863864 -0.050073 0.007058 -0.038391 0.366957 -0.024795 14 H -0.050073 0.612044 -0.007912 -0.000146 -0.007056 -0.000117 15 H 0.007058 -0.007912 0.610163 -0.000003 -0.000146 0.005215 16 H -0.038391 -0.000146 -0.000003 0.610147 -0.007910 -0.053186 17 H 0.366957 -0.007056 -0.000146 -0.007910 0.612026 0.005621 18 C -0.024795 -0.000117 0.005215 -0.053186 0.005621 5.075107 19 H -0.005816 -0.000002 -0.000109 -0.000539 -0.000064 0.368644 20 H 0.003493 0.000016 -0.000165 -0.001216 -0.000185 0.356921 21 C -0.030128 0.005622 -0.053196 0.005215 -0.000116 0.329143 22 H 0.001823 -0.000064 -0.000545 -0.000109 -0.000002 -0.035154 23 H 0.000900 -0.000185 -0.001207 -0.000165 0.000016 -0.028740 19 20 21 22 23 1 C 0.002107 -0.005279 -0.008673 0.000389 0.000464 2 H -0.000275 0.007906 0.000176 0.000014 -0.000512 3 C 0.000388 0.000463 -0.016301 0.002105 -0.005298 4 H 0.000014 -0.000509 -0.002073 -0.000275 0.007922 5 O -0.000001 -0.000004 0.000365 -0.000024 0.000142 6 O -0.000024 0.000142 0.000171 -0.000001 -0.000004 7 C 0.000000 -0.000011 0.000003 0.000000 -0.000011 8 H 0.000000 0.000001 0.000003 0.000000 0.000001 9 H 0.000000 -0.000001 -0.000003 0.000000 -0.000001 10 C 0.001832 0.000898 -0.024798 -0.005797 0.003486 11 C 0.002199 0.001634 0.371267 -0.034286 -0.037721 12 C -0.034292 -0.037696 -0.035081 0.002211 0.001624 13 C -0.005816 0.003493 -0.030128 0.001823 0.000900 14 H -0.000002 0.000016 0.005622 -0.000064 -0.000185 15 H -0.000109 -0.000165 -0.053196 -0.000545 -0.001207 16 H -0.000539 -0.001216 0.005215 -0.000109 -0.000165 17 H -0.000064 -0.000185 -0.000116 -0.000002 0.000016 18 C 0.368644 0.356921 0.329143 -0.035154 -0.028740 19 H 0.601460 -0.043441 -0.035156 -0.010680 0.004715 20 H -0.043441 0.625210 -0.028747 0.004708 -0.011486 21 C -0.035156 -0.028747 5.075080 0.368643 0.356897 22 H -0.010680 0.004708 0.368643 0.601479 -0.043457 23 H 0.004715 -0.011486 0.356897 -0.043457 0.625280 Mulliken charges: 1 1 C 0.078383 2 H 0.160066 3 C 0.078450 4 H 0.160078 5 O -0.478318 6 O -0.478370 7 C 0.207928 8 H 0.126016 9 H 0.152580 10 C -0.101580 11 C -0.147895 12 C -0.147929 13 C -0.101611 14 H 0.123297 15 H 0.124712 16 H 0.124739 17 H 0.123298 18 C -0.278282 19 H 0.149038 20 H 0.127351 21 C -0.278313 22 H 0.149021 23 H 0.127340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238449 3 C 0.238528 5 O -0.478318 6 O -0.478370 7 C 0.486525 10 C 0.021717 11 C -0.023182 12 C -0.023190 13 C 0.021688 18 C -0.001892 21 C -0.001953 APT charges: 1 1 C 0.311467 2 H 0.010298 3 C 0.311651 4 H 0.010270 5 O -0.647238 6 O -0.647081 7 C 0.812956 8 H -0.128397 9 H -0.052748 10 C -0.067869 11 C 0.096273 12 C 0.096472 13 C -0.068248 14 H 0.007980 15 H -0.023365 16 H -0.023326 17 H 0.007991 18 C 0.094278 19 H -0.051920 20 H -0.045905 21 C 0.094286 22 H -0.051906 23 H -0.045919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321765 3 C 0.321921 5 O -0.647238 6 O -0.647081 7 C 0.631810 10 C -0.059890 11 C 0.072909 12 C 0.073147 13 C -0.060257 18 C -0.003548 21 C -0.003538 Electronic spatial extent (au): = 1485.2022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8241 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0001 XZ= 2.8241 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7732 YYY= 0.0025 ZZZ= -0.9011 XYY= -4.0792 XXY= 0.0021 XXZ= 0.4492 XZZ= 11.0197 YZZ= 0.0025 YYZ= -2.8065 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9307 YYYY= -453.5181 ZZZZ= -374.8240 XXXY= 0.0062 XXXZ= 18.8636 YYYX= -0.0086 YYYZ= 0.0024 ZZZX= 10.3933 ZZZY= 0.0079 XXYY= -281.2310 XXZZ= -255.2354 YYZZ= -134.5014 XXYZ= -0.0044 YYXZ= 1.1861 ZZXY= -0.0004 N-N= 6.491410970852D+02 E-N=-2.463389886313D+03 KE= 4.958692609322D+02 Exact polarizability: 113.358 -0.005 96.187 -1.771 -0.002 95.221 Approx polarizability: 162.479 -0.009 176.001 -16.893 -0.016 166.124 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 --- -520.8972 -6.4335 -4.6294 -4.5745 -0.0003 0.0006 Low frequencies --- 0.0007 65.8768 111.1266 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1854300 6.7634764 5.4549136 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 -- -520.8972 65.8661 111.1259 Red. masses -- 7.0570 3.4202 2.2873 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5113 0.3410 1.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 2 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 3 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 4 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 5 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 6 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 7 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 8 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 9 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 10 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 11 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 12 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 13 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 14 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 15 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 16 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 17 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 18 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 19 1 -0.06 0.02 -0.15 0.01 0.00 0.33 -0.01 0.00 0.08 20 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 21 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 22 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 23 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 4 5 6 A A A Frequencies -- 131.8504 162.6216 167.6042 Red. masses -- 4.4028 2.6033 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0845 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 2 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 5 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 6 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 8 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 9 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 10 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 11 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 12 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 13 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 14 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 15 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 16 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 17 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 18 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 19 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 20 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 21 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 22 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 23 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5612 264.5677 391.1406 Red. masses -- 4.1721 4.1076 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7802 3.5616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 2 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 3 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 4 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 5 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 6 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 7 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 8 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 9 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 10 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 12 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 -0.04 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 14 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 15 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 16 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 17 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 19 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 20 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 21 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5223 549.2857 582.5802 Red. masses -- 3.2825 5.4811 3.8364 Frc consts -- 0.5382 0.9744 0.7672 IR Inten -- 3.0246 0.0083 1.1327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 2 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 3 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 4 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 5 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 6 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 7 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 8 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 9 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.03 11 6 -0.09 0.02 0.05 0.07 0.06 0.16 0.07 -0.03 -0.04 12 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 13 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 14 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 15 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 16 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 -0.01 -0.09 18 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 19 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.07 0.02 -0.16 20 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 21 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 23 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 13 14 15 A A A Frequencies -- 597.3785 700.9930 744.6250 Red. masses -- 5.4914 1.1696 6.5797 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4053 19.8469 1.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 2 1 -0.20 0.01 0.15 0.25 0.06 -0.20 -0.01 0.27 -0.12 3 6 -0.06 -0.02 0.08 -0.01 0.02 -0.02 0.11 0.03 0.07 4 1 -0.20 -0.01 0.15 0.25 -0.06 -0.20 -0.01 -0.27 -0.13 5 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 6 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 8 1 0.00 0.00 0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 9 1 -0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 10 6 -0.08 0.03 -0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 11 6 0.02 0.32 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 12 6 0.02 -0.32 -0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 13 6 -0.07 -0.03 -0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 14 1 -0.04 -0.22 -0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 15 1 0.08 0.31 0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 16 1 0.08 -0.31 0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 17 1 -0.04 0.22 -0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 18 6 0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 19 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 20 1 -0.08 0.04 0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 21 6 0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 22 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.02 0.06 23 1 -0.09 -0.04 0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 16 17 18 A A A Frequencies -- 781.2029 817.5804 818.3742 Red. masses -- 1.1467 1.6028 1.5536 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4370 0.9640 26.6042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 2 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 3 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 4 1 0.38 -0.18 -0.34 -0.01 -0.02 0.04 0.40 -0.20 -0.48 5 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 6 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 9 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 10 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 11 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 12 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 13 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 14 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 15 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 16 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 18 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 19 1 -0.05 -0.10 -0.20 0.10 0.02 0.15 0.07 -0.02 0.11 20 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 21 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 23 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5966 849.3939 866.8300 Red. masses -- 1.9912 1.6199 3.8477 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6362 1.7947 11.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 2 1 -0.10 -0.06 0.09 -0.17 -0.10 0.16 0.31 0.38 -0.16 3 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 4 1 -0.10 0.06 0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 -0.13 0.11 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 8 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 10 6 -0.02 -0.01 -0.06 0.04 0.01 0.01 -0.04 0.01 0.03 11 6 -0.01 -0.07 -0.05 0.06 0.06 0.01 0.01 -0.03 0.00 12 6 -0.01 0.07 -0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 13 6 -0.02 0.01 -0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 14 1 -0.09 0.02 -0.05 -0.26 -0.01 0.18 0.14 -0.01 -0.05 15 1 -0.17 -0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 16 1 -0.17 0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 17 1 -0.09 -0.02 -0.04 -0.26 0.01 0.19 -0.14 -0.01 0.05 18 6 0.02 0.12 0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 19 1 0.04 -0.18 -0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 20 1 0.34 0.41 0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 21 6 0.02 -0.12 0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 22 1 0.04 0.18 -0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 23 1 0.34 -0.41 0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 22 23 24 A A A Frequencies -- 925.8617 961.4548 961.7296 Red. masses -- 2.1421 1.2955 1.7603 Frc consts -- 1.0819 0.7056 0.9593 IR Inten -- 0.6569 0.1787 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 -0.03 -0.03 0.00 -0.01 -0.02 2 1 -0.05 -0.03 0.06 -0.08 -0.16 0.12 -0.04 -0.01 0.00 3 6 -0.02 0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.01 4 1 0.05 -0.03 -0.06 -0.09 0.16 0.12 0.03 0.00 0.01 5 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 8 1 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 6 -0.02 0.04 -0.05 -0.05 -0.02 0.01 -0.13 -0.04 -0.03 11 6 -0.08 -0.13 -0.03 0.08 -0.01 -0.01 0.02 0.10 0.00 12 6 0.08 -0.13 0.03 0.08 0.00 -0.01 -0.01 0.10 0.00 13 6 0.02 0.04 0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 14 1 0.10 0.23 -0.24 0.29 -0.09 -0.12 0.55 -0.13 -0.33 15 1 -0.26 -0.11 -0.08 -0.40 0.08 0.35 -0.06 0.11 0.13 16 1 0.26 -0.11 0.08 -0.40 -0.09 0.36 0.03 0.11 -0.09 17 1 -0.10 0.23 0.24 0.33 0.10 -0.15 -0.52 -0.12 0.31 18 6 -0.10 0.04 -0.11 -0.02 -0.03 -0.01 -0.07 -0.04 -0.01 19 1 -0.16 0.21 -0.12 0.03 -0.15 0.00 -0.08 -0.08 -0.11 20 1 -0.21 0.25 -0.21 0.01 0.03 -0.03 0.09 -0.06 0.02 21 6 0.10 0.04 0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 22 1 0.16 0.21 0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 23 1 0.21 0.25 0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 25 26 27 A A A Frequencies -- 972.1142 1008.1341 1016.8826 Red. masses -- 3.5436 1.7772 5.8223 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0257 6.3560 2.3024 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 2 1 0.38 -0.25 0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 3 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 4 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 5 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 0.18 0.07 6 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 0.07 7 6 0.00 -0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 8 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 9 1 0.00 -0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 10 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 0.00 0.04 0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 12 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.02 -0.02 0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 14 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 15 1 0.07 0.03 0.00 -0.51 0.01 0.25 0.11 -0.05 0.04 16 1 -0.07 0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 17 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 18 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 0.02 -0.03 0.01 19 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 20 1 0.02 -0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 21 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 22 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 23 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 28 29 30 A A A Frequencies -- 1024.9486 1051.8556 1072.3424 Red. masses -- 2.8537 2.0158 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6125 5.3943 82.6142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 2 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 3 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 4 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 5 8 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 6 8 0.01 -0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 7 6 0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 0.01 8 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.11 9 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 10 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 11 6 0.04 0.14 -0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 12 6 0.04 -0.13 -0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 13 6 0.01 -0.12 0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 14 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 15 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 16 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 -0.14 -0.02 0.06 17 1 0.17 -0.11 0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 18 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 19 1 -0.04 0.18 -0.05 0.21 0.05 0.40 0.05 -0.14 0.04 20 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 21 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 22 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 23 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 31 32 33 A A A Frequencies -- 1080.2083 1111.3717 1163.9645 Red. masses -- 3.0192 1.7462 1.5057 Frc consts -- 2.0757 1.2708 1.2019 IR Inten -- 1.4108 4.7878 9.4454 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 2 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 3 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 4 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 5 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 6 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 7 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 8 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 9 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 10 6 -0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 12 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 13 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 14 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 15 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 16 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 17 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 18 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 19 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 20 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 21 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 22 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 23 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6569 1191.3263 1198.8560 Red. masses -- 1.1789 1.1627 1.9781 Frc consts -- 0.9797 0.9723 1.6751 IR Inten -- 65.2397 0.0085 235.7273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 2 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 3 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 4 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 5 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 6 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 7 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 8 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 9 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 10 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 11 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 12 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 13 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 14 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 15 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 16 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 17 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.12 18 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 20 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 21 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 23 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 37 38 39 A A A Frequencies -- 1212.5621 1233.9296 1290.5947 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3205 4.8122 3.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 2 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 0.03 -0.07 0.04 3 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 0.01 4 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 5 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 6 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 9 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 12 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 14 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.02 0.13 0.03 -0.01 0.01 16 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 17 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 18 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 20 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.43 0.14 21 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 22 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 23 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 40 41 42 A A A Frequencies -- 1305.0083 1324.0167 1370.2904 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5257 9.8580 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 2 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 0.01 0.00 0.00 3 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.36 0.46 0.22 0.14 0.07 0.02 -0.01 0.00 0.00 5 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 11 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 13 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 14 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 15 1 0.00 0.00 0.01 0.06 0.02 0.03 0.16 0.01 0.28 16 1 0.00 0.00 -0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 18 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 19 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 -0.13 0.29 -0.13 20 1 0.01 -0.07 0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 21 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 22 1 0.02 0.07 0.03 0.13 0.27 0.13 0.13 0.29 0.13 23 1 0.00 -0.07 -0.02 0.23 0.42 0.23 0.18 0.35 0.17 43 44 45 A A A Frequencies -- 1405.1384 1459.6372 1461.2660 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8407 1.6900 3.5776 IR Inten -- 2.7882 5.4401 58.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.03 -0.04 -0.07 0.23 -0.01 2 1 0.00 0.00 0.00 0.10 -0.15 0.05 0.41 -0.16 0.17 3 6 0.00 0.00 0.00 0.05 0.03 0.04 -0.07 -0.23 -0.01 4 1 0.00 0.00 0.00 -0.10 -0.15 -0.05 0.41 0.16 0.17 5 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.02 0.03 0.01 6 8 0.00 0.00 0.00 0.04 -0.02 0.02 0.02 -0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 -0.03 8 1 0.00 0.03 0.00 0.00 -0.69 0.00 0.05 0.00 0.07 9 1 0.00 0.04 0.00 0.00 -0.65 0.00 0.01 0.00 -0.03 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 11 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 13 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 14 1 0.06 -0.40 0.25 0.00 -0.01 0.01 -0.01 -0.11 0.08 15 1 0.15 -0.05 0.32 0.01 0.00 0.01 -0.18 -0.04 -0.10 16 1 -0.15 -0.05 -0.32 -0.01 0.00 -0.01 -0.18 0.04 -0.10 17 1 -0.06 -0.40 -0.25 0.00 -0.01 -0.01 -0.01 0.12 0.08 18 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 19 1 0.06 -0.18 0.09 0.01 -0.01 0.01 -0.12 0.24 -0.05 20 1 0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 0.20 -0.10 21 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 22 1 -0.06 -0.18 -0.09 -0.01 -0.01 -0.01 -0.12 -0.24 -0.05 23 1 -0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 -0.20 -0.10 46 47 48 A A A Frequencies -- 1483.5637 1518.1607 1539.0082 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7021 0.8049 9.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 2 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 0.07 -0.03 0.05 3 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 4 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 0.07 0.03 0.05 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 10 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 -0.04 0.02 11 6 0.06 0.00 0.13 0.00 0.01 -0.01 -0.01 0.01 -0.02 12 6 0.06 0.00 0.13 0.00 0.01 0.01 -0.01 -0.01 -0.02 13 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 0.04 0.02 14 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 15 1 -0.22 0.01 -0.48 0.01 0.01 0.02 0.02 0.01 0.01 16 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 0.02 -0.01 0.01 17 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 18 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 0.04 0.04 0.04 19 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 -0.25 -0.42 20 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 -0.44 -0.23 0.02 21 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 0.04 -0.04 0.04 22 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 0.25 -0.42 23 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 -0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1568.9781 1573.4698 1613.1518 Red. masses -- 2.6945 1.2345 3.8026 Frc consts -- 3.9081 1.8008 5.8302 IR Inten -- 18.6443 1.1992 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 2 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 3 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 4 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 5 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 8 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 9 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 11 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 14 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 15 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 16 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 19 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 20 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 21 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 52 53 54 A A A Frequencies -- 2966.6962 3016.4995 3032.3250 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7454 IR Inten -- 203.6974 36.2169 76.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.02 0.00 0.16 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 6 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 0.02 0.00 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 1 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 0.04 0.03 0.02 -0.03 -0.03 -0.02 19 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.51 0.17 -0.15 20 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.40 21 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.03 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.47 -0.16 -0.14 23 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.11 -0.16 0.44 55 56 57 A A A Frequencies -- 3033.4180 3058.2830 3111.4905 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9805 6.0807 6.2504 IR Inten -- 3.8596 54.7727 40.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 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 6 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 19 1 0.34 0.12 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 20 1 0.11 -0.21 -0.55 -0.10 0.19 0.49 0.00 0.00 0.00 21 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 22 1 -0.38 0.14 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 23 1 -0.10 -0.20 0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3564 3163.3348 3182.8032 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9962 2.4076 29.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 11 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 12 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 13 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 14 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 0.26 0.31 0.49 15 1 0.08 0.62 -0.03 0.09 0.66 -0.03 0.04 0.31 -0.02 16 1 -0.09 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 17 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 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 0.01 0.00 0.00 20 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 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 -0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3198.6344 3240.2488 3259.6318 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9028 IR Inten -- 25.2841 0.3587 8.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 2 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.21 -0.44 0.51 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.27 -0.34 0.52 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.890611806.519971946.02102 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00001 Z -0.02684 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99902 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38766 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.89 189.70 233.98 241.14 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.20 859.49 1008.57 1071.35 1123.98 1176.31 1177.46 1205.11 1222.09 1247.17 1332.11 1383.32 1383.71 1398.65 1450.48 1463.07 1474.67 1513.38 1542.86 1554.18 1599.01 1674.68 1708.77 1714.05 1724.88 1744.60 1775.35 1856.88 1877.61 1904.96 1971.54 2021.68 2100.09 2102.43 2134.51 2184.29 2214.29 2257.41 2263.87 2320.96 4268.41 4340.06 4362.83 4364.41 4400.18 4476.74 4547.04 4551.33 4579.34 4602.12 4661.99 4689.88 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133112D-72 -72.875784 -167.802694 Total V=0 0.126440D+17 16.101884 37.075957 Vib (Bot) 0.279888D-86 -86.553015 -199.295682 Vib (Bot) 1 0.313295D+01 0.495953 1.141975 Vib (Bot) 2 0.184262D+01 0.265435 0.611187 Vib (Bot) 3 0.154547D+01 0.189059 0.435325 Vib (Bot) 4 0.124216D+01 0.094176 0.216849 Vib (Bot) 5 0.120333D+01 0.080383 0.185090 Vib (Bot) 6 0.845957D+00 -0.072652 -0.167287 Vib (Bot) 7 0.732487D+00 -0.135200 -0.311310 Vib (Bot) 8 0.458619D+00 -0.338548 -0.779536 Vib (Bot) 9 0.303869D+00 -0.517313 -1.191158 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252117 Vib (Bot) 11 0.260888D+00 -0.583546 -1.343664 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265860D+03 2.424652 5.582969 Vib (V=0) 1 0.367260D+01 0.564973 1.300899 Vib (V=0) 2 0.240925D+01 0.381882 0.879316 Vib (V=0) 3 0.212433D+01 0.327223 0.753459 Vib (V=0) 4 0.183901D+01 0.264584 0.609228 Vib (V=0) 5 0.180307D+01 0.256013 0.589491 Vib (V=0) 6 0.148267D+01 0.171045 0.393845 Vib (V=0) 7 0.138687D+01 0.142035 0.327049 Vib (V=0) 8 0.117848D+01 0.071321 0.164223 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645137D+06 5.809652 13.377218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002277 0.000001447 -0.000004232 2 1 0.000000365 -0.000000124 -0.000000651 3 6 -0.000011170 -0.000001512 0.000001368 4 1 -0.000003657 0.000001774 -0.000001710 5 8 0.000023887 -0.000019935 0.000002302 6 8 -0.000018781 -0.000017097 0.000001486 7 6 0.000007495 0.000032911 0.000002391 8 1 0.000002492 0.000003422 0.000002076 9 1 -0.000000589 -0.000003216 0.000002990 10 6 -0.000000545 0.000000254 0.000001190 11 6 -0.000000486 -0.000000991 -0.000003540 12 6 0.000002322 0.000002286 0.000003619 13 6 -0.000001791 0.000000923 -0.000000934 14 1 -0.000000180 0.000000970 -0.000000832 15 1 -0.000000006 -0.000000062 -0.000000262 16 1 0.000003916 0.000000667 0.000001962 17 1 0.000000556 0.000000348 -0.000000112 18 6 0.000000419 -0.000000247 -0.000000493 19 1 -0.000000353 0.000001460 -0.000003245 20 1 -0.000003364 -0.000000814 -0.000000698 21 6 -0.000002271 -0.000001880 -0.000001183 22 1 -0.000001140 -0.000000351 -0.000000648 23 1 0.000000601 -0.000000234 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032911 RMS 0.000006688 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021131 RMS 0.000003046 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37101 0.40583 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D10 1 -0.56958 -0.56932 -0.17308 0.17307 -0.15257 D23 D63 D42 D70 D53 1 0.15250 -0.12043 0.12036 0.11464 -0.11462 Angle between quadratic step and forces= 80.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039814 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R2 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R3 2.63216 0.00000 0.00000 -0.00003 -0.00003 2.63212 R4 4.34759 0.00000 0.00000 0.00074 0.00074 4.34833 R5 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R6 2.63210 -0.00001 0.00000 0.00002 0.00002 2.63212 R7 4.34916 0.00000 0.00000 -0.00084 -0.00084 4.34832 R8 2.68433 0.00002 0.00000 0.00006 0.00006 2.68440 R9 2.68447 -0.00002 0.00000 -0.00007 -0.00007 2.68440 R10 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R11 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R12 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R13 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 A1 2.22080 0.00000 0.00000 0.00009 0.00009 2.22089 A2 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A3 1.54617 0.00000 0.00000 -0.00012 -0.00012 1.54605 A4 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A5 1.86856 0.00000 0.00000 -0.00017 -0.00017 1.86838 A6 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A7 2.22102 0.00000 0.00000 -0.00013 -0.00013 2.22089 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86820 0.00000 0.00000 0.00018 0.00018 1.86838 A10 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A11 1.54574 0.00000 0.00000 0.00031 0.00032 1.54605 A12 1.78510 -0.00001 0.00000 -0.00027 -0.00027 1.78483 A13 1.84724 -0.00001 0.00000 -0.00003 -0.00003 1.84721 A14 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A15 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A16 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A17 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A18 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91795 A19 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A20 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A21 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A22 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 1.69837 0.00000 0.00000 0.00013 0.00013 1.69849 A25 1.73639 0.00000 0.00000 -0.00013 -0.00013 1.73626 A26 1.64365 0.00000 0.00000 0.00029 0.00029 1.64394 A27 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A28 2.10618 0.00000 0.00000 -0.00011 -0.00011 2.10607 A29 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A30 1.69872 0.00000 0.00000 -0.00023 -0.00023 1.69849 A31 1.73605 0.00000 0.00000 0.00021 0.00021 1.73626 A32 1.64418 0.00000 0.00000 -0.00024 -0.00024 1.64394 A33 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A34 2.10593 0.00000 0.00000 0.00014 0.00014 2.10607 A35 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02368 A36 2.06889 0.00000 0.00000 0.00005 0.00005 2.06893 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A38 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09668 A39 1.88590 0.00000 0.00000 0.00007 0.00007 1.88597 A40 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92274 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A43 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A44 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A46 1.88603 0.00000 0.00000 -0.00006 -0.00006 1.88597 A47 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A48 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A49 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A50 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 D1 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D2 -2.59228 0.00000 0.00000 -0.00012 -0.00012 -2.59240 D3 1.77274 0.00000 0.00000 0.00011 0.00011 1.77285 D4 2.59253 0.00000 0.00000 -0.00014 -0.00014 2.59239 D5 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D6 -1.91832 0.00000 0.00000 0.00037 0.00037 -1.91794 D7 -1.77271 0.00000 0.00000 -0.00014 -0.00014 -1.77285 D8 1.91780 -0.00001 0.00000 0.00015 0.00015 1.91794 D9 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D10 2.47162 0.00000 0.00000 0.00012 0.00012 2.47174 D11 -0.18704 0.00000 0.00000 -0.00013 -0.00013 -0.18717 D12 -2.16069 0.00000 0.00000 0.00004 0.00004 -2.16065 D13 3.04020 0.00000 0.00000 -0.00034 -0.00034 3.03987 D14 0.92604 0.00000 0.00000 -0.00032 -0.00032 0.92572 D15 -1.11947 0.00000 0.00000 -0.00028 -0.00028 -1.11975 D16 -0.99618 0.00000 0.00000 -0.00033 -0.00033 -0.99651 D17 -3.11034 0.00000 0.00000 -0.00031 -0.00031 -3.11065 D18 1.12733 0.00000 0.00000 -0.00027 -0.00027 1.12706 D19 1.00181 0.00000 0.00000 -0.00036 -0.00036 1.00145 D20 -1.11235 0.00000 0.00000 -0.00034 -0.00034 -1.11270 D21 3.12532 0.00000 0.00000 -0.00030 -0.00030 3.12502 D22 0.18728 0.00000 0.00000 -0.00012 -0.00012 0.18717 D23 -2.47191 0.00000 0.00000 0.00017 0.00017 -2.47174 D24 2.16070 0.00000 0.00000 -0.00004 -0.00004 2.16065 D25 0.99680 0.00000 0.00000 -0.00028 -0.00028 0.99651 D26 3.11096 0.00000 0.00000 -0.00030 -0.00030 3.11066 D27 -1.12681 0.00000 0.00000 -0.00025 -0.00025 -1.12706 D28 -3.03959 0.00000 0.00000 -0.00027 -0.00027 -3.03986 D29 -0.92543 0.00000 0.00000 -0.00028 -0.00028 -0.92572 D30 1.11998 0.00000 0.00000 -0.00023 -0.00023 1.11975 D31 -1.00121 0.00000 0.00000 -0.00023 -0.00023 -1.00145 D32 1.11295 0.00000 0.00000 -0.00025 -0.00025 1.11270 D33 -3.12482 0.00000 0.00000 -0.00019 -0.00019 -3.12502 D34 -0.30148 0.00000 0.00000 0.00004 0.00004 -0.30144 D35 1.78324 0.00000 0.00000 0.00001 0.00001 1.78325 D36 -2.37603 0.00000 0.00000 0.00000 0.00000 -2.37604 D37 0.30138 0.00000 0.00000 0.00006 0.00006 0.30144 D38 -1.78331 0.00000 0.00000 0.00006 0.00006 -1.78325 D39 2.37598 0.00000 0.00000 0.00005 0.00005 2.37604 D40 -1.15215 0.00000 0.00000 -0.00020 -0.00020 -1.15234 D41 -2.98712 0.00000 0.00000 -0.00012 -0.00012 -2.98724 D42 0.58076 0.00000 0.00000 0.00020 0.00020 0.58096 D43 1.73995 0.00000 0.00000 -0.00026 -0.00026 1.73969 D44 -0.09502 0.00000 0.00000 -0.00018 -0.00018 -0.09520 D45 -2.81032 0.00000 0.00000 0.00014 0.00014 -2.81018 D46 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D47 2.89288 0.00000 0.00000 0.00011 0.00011 2.89298 D48 -2.89311 0.00000 0.00000 0.00012 0.00012 -2.89299 D49 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D50 1.21393 0.00000 0.00000 -0.00051 -0.00051 1.21342 D51 -2.96066 0.00000 0.00000 -0.00053 -0.00053 -2.96120 D52 -0.96101 0.00000 0.00000 -0.00051 -0.00051 -0.96152 D53 -0.54966 0.00000 0.00000 -0.00081 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D72 -0.82977 0.00000 0.00000 -0.00062 -0.00062 -0.83039 D73 -3.00475 0.00000 0.00000 -0.00059 -0.00059 -3.00534 D74 -0.00106 0.00000 0.00000 0.00106 0.00106 0.00000 D75 -2.09845 0.00000 0.00000 0.00113 0.00113 -2.09732 D76 2.16622 0.00000 0.00000 0.00109 0.00109 2.16732 D77 2.09616 0.00000 0.00000 0.00116 0.00116 2.09732 D78 -0.00122 0.00000 0.00000 0.00122 0.00122 0.00000 D79 -2.01974 0.00000 0.00000 0.00119 0.00119 -2.01855 D80 -2.16845 0.00000 0.00000 0.00113 0.00113 -2.16732 D81 2.01735 0.00000 0.00000 0.00119 0.00119 2.01855 D82 -0.00116 0.00000 0.00000 0.00116 0.00116 0.00000 Item Value Threshold Converged? 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5,0.00000065,-0.00000060,0.00000023,0.00000084|||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 12 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 04 22:11:32 2017.