Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6364. 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 09-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_MOSircTS_ENDO.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=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 -0.36873 0.66372 0. H -0.52308 -0.40967 -0.10208 C -0.75901 1.31643 1.16154 H -1.22079 0.771 1.97928 C -0.75902 2.72437 1.16155 H -1.2208 3.26978 1.97929 C -0.36875 3.3771 0.00001 H -0.52311 4.45049 -0.10205 C 0.7217 2.7917 -0.86522 H 0.65912 3.17741 -1.89956 H 1.69526 3.15733 -0.47348 C 0.72171 1.24914 -0.86522 H 0.65914 0.86343 -1.89957 H 1.69528 0.88352 -0.47349 C -3.76329 2.0204 0.03715 C -1.98182 2.72009 -1.24682 C -1.98182 1.32074 -1.24684 H -4.80885 2.0204 -0.29534 H -1.65449 3.4348 -1.9775 H -1.65448 0.60604 -1.97752 H -3.59695 2.02039 1.12233 O -3.10853 0.85615 -0.53488 O -3.10853 3.18466 -0.53486 Add virtual bond connecting atoms C16 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 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) 1.0892 estimate D2E/DX2 ! ! R2 R(1,3) 1.3883 estimate D2E/DX2 ! ! R3 R(1,12) 1.5101 estimate D2E/DX2 ! ! R4 R(1,17) 2.142 estimate D2E/DX2 ! ! R5 R(3,4) 1.086 estimate D2E/DX2 ! ! R6 R(3,5) 1.4079 estimate D2E/DX2 ! ! R7 R(5,6) 1.086 estimate D2E/DX2 ! ! R8 R(5,7) 1.3884 estimate D2E/DX2 ! ! R9 R(7,8) 1.0892 estimate D2E/DX2 ! ! R10 R(7,9) 1.5101 estimate D2E/DX2 ! ! R11 R(7,16) 2.142 estimate D2E/DX2 ! ! R12 R(9,10) 1.1057 estimate D2E/DX2 ! ! R13 R(9,11) 1.1113 estimate D2E/DX2 ! ! R14 R(9,12) 1.5426 estimate D2E/DX2 ! ! R15 R(12,13) 1.1057 estimate D2E/DX2 ! ! R16 R(12,14) 1.1113 estimate D2E/DX2 ! ! R17 R(15,18) 1.0972 estimate D2E/DX2 ! ! R18 R(15,21) 1.0979 estimate D2E/DX2 ! ! R19 R(15,22) 1.4531 estimate D2E/DX2 ! ! R20 R(15,23) 1.4531 estimate D2E/DX2 ! ! R21 R(16,17) 1.3994 estimate D2E/DX2 ! ! R22 R(16,19) 1.0732 estimate D2E/DX2 ! ! R23 R(16,23) 1.4115 estimate D2E/DX2 ! ! R24 R(17,20) 1.0732 estimate D2E/DX2 ! ! R25 R(17,22) 1.4115 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.1237 estimate D2E/DX2 ! ! A2 A(2,1,12) 115.5099 estimate D2E/DX2 ! ! A3 A(2,1,17) 98.106 estimate D2E/DX2 ! ! A4 A(3,1,12) 120.0057 estimate D2E/DX2 ! ! A5 A(3,1,17) 97.5328 estimate D2E/DX2 ! ! A6 A(12,1,17) 95.2424 estimate D2E/DX2 ! ! A7 A(1,3,4) 120.8889 estimate D2E/DX2 ! ! A8 A(1,3,5) 118.0434 estimate D2E/DX2 ! ! A9 A(4,3,5) 120.147 estimate D2E/DX2 ! ! A10 A(3,5,6) 120.1471 estimate D2E/DX2 ! ! A11 A(3,5,7) 118.0433 estimate D2E/DX2 ! ! A12 A(6,5,7) 120.8889 estimate D2E/DX2 ! ! A13 A(5,7,8) 120.1235 estimate D2E/DX2 ! ! A14 A(5,7,9) 120.0056 estimate D2E/DX2 ! ! A15 A(5,7,16) 97.5333 estimate D2E/DX2 ! ! A16 A(8,7,9) 115.5098 estimate D2E/DX2 ! ! A17 A(8,7,16) 98.106 estimate D2E/DX2 ! ! A18 A(9,7,16) 95.2427 estimate D2E/DX2 ! ! A19 A(7,9,10) 111.0933 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.6438 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.8091 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.3413 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.4163 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.2086 estimate D2E/DX2 ! ! A25 A(1,12,9) 112.8092 estimate D2E/DX2 ! ! A26 A(1,12,13) 111.0932 estimate D2E/DX2 ! ! A27 A(1,12,14) 107.6438 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.4164 estimate D2E/DX2 ! ! A29 A(9,12,14) 109.2086 estimate D2E/DX2 ! ! A30 A(13,12,14) 105.3412 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.3555 estimate D2E/DX2 ! ! A32 A(18,15,22) 108.0664 estimate D2E/DX2 ! ! A33 A(18,15,23) 108.0663 estimate D2E/DX2 ! ! A34 A(21,15,22) 108.7138 estimate D2E/DX2 ! ! A35 A(21,15,23) 108.7138 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.4975 estimate D2E/DX2 ! ! A37 A(7,16,17) 107.8621 estimate D2E/DX2 ! ! A38 A(7,16,19) 87.843 estimate D2E/DX2 ! ! A39 A(7,16,23) 101.9216 estimate D2E/DX2 ! ! A40 A(17,16,19) 131.7535 estimate D2E/DX2 ! ! A41 A(17,16,23) 109.2169 estimate D2E/DX2 ! ! A42 A(19,16,23) 111.5735 estimate D2E/DX2 ! ! A43 A(1,17,16) 107.8617 estimate D2E/DX2 ! ! A44 A(1,17,20) 87.8422 estimate D2E/DX2 ! ! A45 A(1,17,22) 101.9214 estimate D2E/DX2 ! ! A46 A(16,17,20) 131.7539 estimate D2E/DX2 ! ! A47 A(16,17,22) 109.2172 estimate D2E/DX2 ! ! A48 A(20,17,22) 111.5736 estimate D2E/DX2 ! ! A49 A(15,22,17) 107.1302 estimate D2E/DX2 ! ! A50 A(15,23,16) 107.1302 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0241 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -169.0579 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -155.5362 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 35.4299 estimate D2E/DX2 ! ! D5 D(17,1,3,4) 103.9314 estimate D2E/DX2 ! ! D6 D(17,1,3,5) -65.1025 estimate D2E/DX2 ! ! D7 D(2,1,12,9) 169.692 estimate D2E/DX2 ! ! D8 D(2,1,12,13) 45.0929 estimate D2E/DX2 ! ! D9 D(2,1,12,14) -69.7575 estimate D2E/DX2 ! ! D10 D(3,1,12,9) -33.7142 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -158.3132 estimate D2E/DX2 ! ! D12 D(3,1,12,14) 86.8364 estimate D2E/DX2 ! ! D13 D(17,1,12,9) 68.1156 estimate D2E/DX2 ! ! D14 D(17,1,12,13) -56.4835 estimate D2E/DX2 ! ! D15 D(17,1,12,14) -171.3339 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 179.2752 estimate D2E/DX2 ! ! D17 D(2,1,17,20) -47.252 estimate D2E/DX2 ! ! D18 D(2,1,17,22) 64.3474 estimate D2E/DX2 ! ! D19 D(3,1,17,16) 57.2575 estimate D2E/DX2 ! ! D20 D(3,1,17,20) -169.2696 estimate D2E/DX2 ! ! D21 D(3,1,17,22) -57.6703 estimate D2E/DX2 ! ! D22 D(12,1,17,16) -63.987 estimate D2E/DX2 ! ! D23 D(12,1,17,20) 69.4859 estimate D2E/DX2 ! ! D24 D(12,1,17,22) -178.9148 estimate D2E/DX2 ! ! D25 D(1,3,5,6) 169.1185 estimate D2E/DX2 ! ! D26 D(1,3,5,7) 0.0003 estimate D2E/DX2 ! ! D27 D(4,3,5,6) 0.0003 estimate D2E/DX2 ! ! D28 D(4,3,5,7) -169.118 estimate D2E/DX2 ! ! D29 D(3,5,7,8) 169.0586 estimate D2E/DX2 ! ! D30 D(3,5,7,9) -35.4303 estimate D2E/DX2 ! ! D31 D(3,5,7,16) 65.1028 estimate D2E/DX2 ! ! D32 D(6,5,7,8) 0.0248 estimate D2E/DX2 ! ! D33 D(6,5,7,9) 155.5358 estimate D2E/DX2 ! ! D34 D(6,5,7,16) -103.931 estimate D2E/DX2 ! ! D35 D(5,7,9,10) 158.3133 estimate D2E/DX2 ! ! D36 D(5,7,9,11) -86.8362 estimate D2E/DX2 ! ! D37 D(5,7,9,12) 33.7143 estimate D2E/DX2 ! ! D38 D(8,7,9,10) -45.0939 estimate D2E/DX2 ! ! D39 D(8,7,9,11) 69.7566 estimate D2E/DX2 ! ! D40 D(8,7,9,12) -169.6929 estimate D2E/DX2 ! ! D41 D(16,7,9,10) 56.4828 estimate D2E/DX2 ! ! D42 D(16,7,9,11) 171.3333 estimate D2E/DX2 ! ! D43 D(16,7,9,12) -68.1162 estimate D2E/DX2 ! ! D44 D(5,7,16,17) -57.2576 estimate D2E/DX2 ! ! D45 D(5,7,16,19) 169.2696 estimate D2E/DX2 ! ! D46 D(5,7,16,23) 57.6702 estimate D2E/DX2 ! ! D47 D(8,7,16,17) -179.2752 estimate D2E/DX2 ! ! D48 D(8,7,16,19) 47.252 estimate D2E/DX2 ! ! D49 D(8,7,16,23) -64.3474 estimate D2E/DX2 ! ! D50 D(9,7,16,17) 63.987 estimate D2E/DX2 ! ! D51 D(9,7,16,19) -69.4858 estimate D2E/DX2 ! ! D52 D(9,7,16,23) 178.9148 estimate D2E/DX2 ! ! D53 D(7,9,12,1) 0.0 estimate D2E/DX2 ! ! D54 D(7,9,12,13) 124.9683 estimate D2E/DX2 ! ! D55 D(7,9,12,14) -119.6512 estimate D2E/DX2 ! ! D56 D(10,9,12,1) -124.9684 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0001 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 115.3805 estimate D2E/DX2 ! ! D59 D(11,9,12,1) 119.6511 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -115.3806 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 124.6475 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -108.2296 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 8.7466 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -124.6477 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 108.2294 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -8.7468 estimate D2E/DX2 ! ! D68 D(7,16,17,1) 0.0 estimate D2E/DX2 ! ! D69 D(7,16,17,20) -103.5702 estimate D2E/DX2 ! ! D70 D(7,16,17,22) 110.0089 estimate D2E/DX2 ! ! D71 D(19,16,17,1) 103.5715 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0013 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -146.4196 estimate D2E/DX2 ! ! D74 D(23,16,17,1) -110.0092 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 146.4206 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0003 estimate D2E/DX2 ! ! D77 D(7,16,23,15) -108.3978 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 5.5297 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 159.1886 estimate D2E/DX2 ! ! D80 D(1,17,22,15) 108.3978 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -5.5292 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -159.1895 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368732 0.663717 0.000000 2 1 0 -0.523083 -0.409671 -0.102077 3 6 0 -0.759007 1.316426 1.161538 4 1 0 -1.220790 0.770999 1.979275 5 6 0 -0.759016 2.724371 1.161546 6 1 0 -1.220802 3.269783 1.979291 7 6 0 -0.368754 3.377097 0.000012 8 1 0 -0.523110 4.450487 -0.102046 9 6 0 0.721700 2.791700 -0.865217 10 1 0 0.659119 3.177413 -1.899559 11 1 0 1.695261 3.157329 -0.473483 12 6 0 0.721712 1.249139 -0.865224 13 1 0 0.659136 0.863433 -1.899569 14 1 0 1.695279 0.883521 -0.473494 15 6 0 -3.763290 2.020400 0.037145 16 6 0 -1.981818 2.720095 -1.246823 17 6 0 -1.981818 1.320739 -1.246838 18 1 0 -4.808850 2.020400 -0.295344 19 1 0 -1.654493 3.434799 -1.977501 20 1 0 -1.654478 0.606045 -1.977519 21 1 0 -3.596947 2.020390 1.122327 22 8 0 -3.108528 0.856152 -0.534879 23 8 0 -3.108535 3.184662 -0.534858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492549 1.086015 0.000000 5 C 2.397458 3.387422 1.407945 2.167390 0.000000 6 H 3.381597 4.284540 2.167390 2.498784 1.086014 7 C 2.713380 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387422 4.284540 2.152160 9 C 2.542824 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403927 11 H 3.271445 4.216928 3.476442 4.495992 2.980646 12 C 1.510099 2.209877 2.510940 3.477514 2.911471 13 H 2.169046 2.499883 3.403925 4.311391 3.852878 14 H 2.129003 2.594499 2.980647 3.812112 3.476442 15 C 3.655816 4.052600 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652146 4.930557 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359460 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818060 2.924206 22 O 2.798144 2.911040 2.934269 3.145119 3.447942 23 O 3.761350 4.448718 3.447948 3.963611 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089223 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499887 1.105692 0.000000 11 H 3.812108 2.129003 2.594493 1.111288 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189065 13 H 4.936623 3.314132 4.182792 2.189066 2.313980 14 H 4.495990 3.271446 4.216927 2.177717 2.892962 15 C 3.434696 3.655801 4.052587 4.639428 4.964595 16 C 3.359928 2.142014 2.536257 2.731256 2.758578 17 C 3.845234 2.895724 3.637815 3.101350 3.293605 18 H 4.428206 4.652130 4.930543 5.613078 5.814712 19 H 3.983908 2.359452 2.414328 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677156 4.105233 4.816219 5.346456 22 O 3.963606 3.761334 4.448705 4.304197 4.630958 23 O 3.145112 2.798127 2.911024 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177716 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273808 1.111288 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782874 3.101355 3.293616 4.182354 2.304732 17 C 4.182350 2.731269 2.758591 3.782891 2.304730 18 H 6.605134 5.613085 5.814721 6.605144 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471233 2.701305 2.329192 3.682385 3.241351 21 H 5.643289 4.816223 5.346461 5.643294 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326879 1.453065 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073235 2.260588 3.844495 0.000000 20 H 2.260592 1.073235 3.844499 2.828754 0.000000 21 H 2.951457 2.951457 1.865074 3.922068 3.922066 22 O 2.291424 1.411454 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063498 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083348 2.328510 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 0.990590 -1.356692 0.290985 2 1 0 0.836238 -2.430080 0.188908 3 6 0 0.600315 -0.703983 1.452523 4 1 0 0.138532 -1.249410 2.270260 5 6 0 0.600306 0.703962 1.452531 6 1 0 0.138520 1.249374 2.270276 7 6 0 0.990568 1.356688 0.290997 8 1 0 0.836212 2.430078 0.188939 9 6 0 2.081022 0.771291 -0.574232 10 1 0 2.018441 1.157004 -1.608574 11 1 0 3.054583 1.136919 -0.182498 12 6 0 2.081034 -0.771270 -0.574239 13 1 0 2.018458 -1.156976 -1.608584 14 1 0 3.054601 -1.136889 -0.182509 15 6 0 -2.403968 -0.000009 0.328130 16 6 0 -0.622496 0.699686 -0.955838 17 6 0 -0.622496 -0.699670 -0.955853 18 1 0 -3.449528 -0.000008 -0.004359 19 1 0 -0.295171 1.414390 -1.686516 20 1 0 -0.295156 -1.414364 -1.686534 21 1 0 -2.237625 -0.000019 1.413312 22 8 0 -1.749206 -1.164257 -0.243894 23 8 0 -1.749213 1.164253 -0.243873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533449 1.0814421 0.9942968 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6045323835 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= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.502789514 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16433 -19.16433 -10.28708 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42494 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00511 0.01802 0.07794 0.10056 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12915 0.13646 0.14022 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20464 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32556 0.35943 0.43198 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58066 0.60219 0.63131 0.64816 0.65667 Alpha virt. eigenvalues -- 0.68539 0.69455 0.71990 0.73729 0.76394 Alpha virt. eigenvalues -- 0.76608 0.78926 0.80246 0.82112 0.82673 Alpha virt. eigenvalues -- 0.83232 0.83317 0.84295 0.84890 0.86848 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87856 0.89256 0.92219 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02313 Alpha virt. eigenvalues -- 1.04773 1.06964 1.10423 1.12720 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20900 1.21396 1.23385 1.27719 Alpha virt. eigenvalues -- 1.30263 1.35071 1.37195 1.37799 1.40940 Alpha virt. eigenvalues -- 1.41755 1.44788 1.47903 1.55656 1.60163 Alpha virt. eigenvalues -- 1.60213 1.61098 1.65221 1.67926 1.69250 Alpha virt. eigenvalues -- 1.70464 1.71425 1.76482 1.81356 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87431 1.89655 1.91117 1.91385 Alpha virt. eigenvalues -- 1.91685 1.93294 1.93760 1.95457 1.97496 Alpha virt. eigenvalues -- 1.98478 2.01524 2.02020 2.02234 2.04662 Alpha virt. eigenvalues -- 2.06392 2.08325 2.09822 2.15817 2.18577 Alpha virt. eigenvalues -- 2.19184 2.24728 2.25160 2.26399 2.28994 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33481 2.36014 2.38980 Alpha virt. eigenvalues -- 2.39850 2.41652 2.41964 2.45534 2.45806 Alpha virt. eigenvalues -- 2.46402 2.47998 2.48733 2.51259 2.53068 Alpha virt. eigenvalues -- 2.55606 2.56895 2.57183 2.58732 2.59178 Alpha virt. eigenvalues -- 2.61363 2.62277 2.64053 2.69674 2.73211 Alpha virt. eigenvalues -- 2.73551 2.75778 2.76209 2.77372 2.77859 Alpha virt. eigenvalues -- 2.79957 2.84720 2.86186 2.89292 2.92138 Alpha virt. eigenvalues -- 2.96397 2.97689 3.06257 3.09974 3.11278 Alpha virt. eigenvalues -- 3.21657 3.25733 3.25765 3.28150 3.29237 Alpha virt. eigenvalues -- 3.32460 3.34406 3.38647 3.39552 3.47324 Alpha virt. eigenvalues -- 3.52774 3.68844 3.76762 4.06931 4.22723 Alpha virt. eigenvalues -- 4.25998 4.38127 4.42790 4.53421 4.54759 Alpha virt. eigenvalues -- 4.60412 4.70807 4.82272 5.07897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004347 0.372725 0.521566 -0.048430 -0.044821 0.005782 2 H 0.372725 0.638535 -0.035720 -0.007881 0.006851 -0.000147 3 C 0.521566 -0.035720 4.837365 0.378920 0.551300 -0.048868 4 H -0.048430 -0.007881 0.378920 0.644215 -0.048868 -0.007765 5 C -0.044821 0.006851 0.551300 -0.048868 4.837371 0.378920 6 H 0.005782 -0.000147 -0.048868 -0.007765 0.378920 0.644214 7 C -0.024670 0.000252 -0.044820 0.005782 0.521564 -0.048430 8 H 0.000252 -0.000004 0.006851 -0.000147 -0.035720 -0.007881 9 C -0.040419 0.005548 -0.027819 -0.000071 -0.029301 0.004988 10 H 0.002128 -0.000183 0.000784 0.000016 0.004202 -0.000184 11 H 0.002222 -0.000125 0.002389 0.000005 -0.006438 -0.000014 12 C 0.365525 -0.049684 -0.029301 0.004988 -0.027819 -0.000071 13 H -0.038663 -0.001874 0.004202 -0.000184 0.000784 0.000016 14 H -0.033613 -0.001198 -0.006438 -0.000014 0.002389 0.000005 15 C 0.000281 -0.000111 -0.000287 -0.000266 -0.000287 -0.000266 16 C -0.014099 0.001731 -0.035843 0.000555 -0.021836 0.000471 17 C 0.160495 -0.014274 -0.021834 0.000471 -0.035844 0.000555 18 H -0.000129 0.000001 0.000448 -0.000004 0.000448 -0.000004 19 H 0.002185 -0.000063 0.001376 0.000013 0.000160 -0.000177 20 H -0.033442 -0.001182 0.000159 -0.000177 0.001376 0.000013 21 H 0.001387 -0.000002 -0.000763 0.001078 -0.000763 0.001078 22 O -0.032845 0.001617 0.003014 0.000171 0.002975 -0.000045 23 O -0.000131 -0.000021 0.002975 -0.000045 0.003014 0.000171 7 8 9 10 11 12 1 C -0.024670 0.000252 -0.040419 0.002128 0.002222 0.365525 2 H 0.000252 -0.000004 0.005548 -0.000183 -0.000125 -0.049684 3 C -0.044820 0.006851 -0.027819 0.000784 0.002389 -0.029301 4 H 0.005782 -0.000147 -0.000071 0.000016 0.000005 0.004988 5 C 0.521564 -0.035720 -0.029301 0.004202 -0.006438 -0.027819 6 H -0.048430 -0.007881 0.004988 -0.000184 -0.000014 -0.000071 7 C 5.004349 0.372725 0.365523 -0.038663 -0.033613 -0.040419 8 H 0.372725 0.638535 -0.049684 -0.001874 -0.001198 0.005548 9 C 0.365523 -0.049684 4.977414 0.366959 0.372290 0.338309 10 H -0.038663 -0.001874 0.366959 0.662845 -0.042989 -0.030953 11 H -0.033613 -0.001198 0.372290 -0.042989 0.644029 -0.035482 12 C -0.040419 0.005548 0.338309 -0.030953 -0.035482 4.977410 13 H 0.002128 -0.000183 -0.030953 -0.013834 0.005077 0.366959 14 H 0.002222 -0.000125 -0.035483 0.005077 -0.012783 0.372291 15 C 0.000281 -0.000111 -0.000023 -0.000011 0.000001 -0.000023 16 C 0.160498 -0.014274 -0.024600 -0.006927 0.002817 -0.012409 17 C -0.014100 0.001731 -0.012409 0.000667 0.000512 -0.024598 18 H -0.000129 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.033444 -0.001182 -0.003414 0.008101 -0.000322 0.000166 20 H 0.002185 -0.000063 0.000166 -0.000561 0.000024 -0.003414 21 H 0.001387 -0.000002 -0.000039 -0.000003 0.000002 -0.000039 22 O -0.000131 -0.000021 0.000272 -0.000006 -0.000001 0.000798 23 O -0.032846 0.001617 0.000798 0.000192 -0.000044 0.000272 13 14 15 16 17 18 1 C -0.038663 -0.033613 0.000281 -0.014099 0.160495 -0.000129 2 H -0.001874 -0.001198 -0.000111 0.001731 -0.014274 0.000001 3 C 0.004202 -0.006438 -0.000287 -0.035843 -0.021834 0.000448 4 H -0.000184 -0.000014 -0.000266 0.000555 0.000471 -0.000004 5 C 0.000784 0.002389 -0.000287 -0.021836 -0.035844 0.000448 6 H 0.000016 0.000005 -0.000266 0.000471 0.000555 -0.000004 7 C 0.002128 0.002222 0.000281 0.160498 -0.014100 -0.000129 8 H -0.000183 -0.000125 -0.000111 -0.014274 0.001731 0.000001 9 C -0.030953 -0.035483 -0.000023 -0.024600 -0.012409 0.000005 10 H -0.013834 0.005077 -0.000011 -0.006927 0.000667 0.000000 11 H 0.005077 -0.012783 0.000001 0.002817 0.000512 0.000000 12 C 0.366959 0.372291 -0.000023 -0.012409 -0.024598 0.000005 13 H 0.662845 -0.042989 -0.000011 0.000667 -0.006927 0.000000 14 H -0.042989 0.644030 0.000001 0.000512 0.002817 0.000000 15 C -0.000011 0.000001 4.552305 -0.051623 -0.051622 0.366014 16 C 0.000667 0.000512 -0.051623 4.871838 0.469829 0.003991 17 C -0.006927 0.002817 -0.051622 0.469829 4.871835 0.003991 18 H 0.000000 0.000000 0.366014 0.003991 0.003991 0.652129 19 H -0.000561 0.000024 0.005375 0.380610 -0.040078 0.000056 20 H 0.008101 -0.000322 0.005375 -0.040078 0.380611 0.000056 21 H -0.000003 0.000002 0.372105 0.003624 0.003624 -0.061515 22 O 0.000192 -0.000044 0.249488 -0.036901 0.222190 -0.037267 23 O -0.000006 -0.000001 0.249489 0.222189 -0.036901 -0.037267 19 20 21 22 23 1 C 0.002185 -0.033442 0.001387 -0.032845 -0.000131 2 H -0.000063 -0.001182 -0.000002 0.001617 -0.000021 3 C 0.001376 0.000159 -0.000763 0.003014 0.002975 4 H 0.000013 -0.000177 0.001078 0.000171 -0.000045 5 C 0.000160 0.001376 -0.000763 0.002975 0.003014 6 H -0.000177 0.000013 0.001078 -0.000045 0.000171 7 C -0.033444 0.002185 0.001387 -0.000131 -0.032846 8 H -0.001182 -0.000063 -0.000002 -0.000021 0.001617 9 C -0.003414 0.000166 -0.000039 0.000272 0.000798 10 H 0.008101 -0.000561 -0.000003 -0.000006 0.000192 11 H -0.000322 0.000024 0.000002 -0.000001 -0.000044 12 C 0.000166 -0.003414 -0.000039 0.000798 0.000272 13 H -0.000561 0.008101 -0.000003 0.000192 -0.000006 14 H 0.000024 -0.000322 0.000002 -0.000044 -0.000001 15 C 0.005375 0.005375 0.372105 0.249488 0.249489 16 C 0.380610 -0.040078 0.003624 -0.036901 0.222189 17 C -0.040078 0.380611 0.003624 0.222190 -0.036901 18 H 0.000056 0.000056 -0.061515 -0.037267 -0.037267 19 H 0.592135 -0.001580 -0.000342 0.002067 -0.033632 20 H -0.001580 0.592134 -0.000342 -0.033632 0.002067 21 H -0.000342 -0.000342 0.656601 -0.044560 -0.044560 22 O 0.002067 -0.033632 -0.044560 8.254164 -0.040781 23 O -0.033632 0.002067 -0.044560 -0.040781 8.254166 Mulliken charges: 1 1 C -0.127633 2 H 0.085208 3 C -0.059655 4 H 0.077639 5 C -0.059656 6 H 0.077639 7 C -0.127632 8 H 0.085208 9 C -0.178057 10 H 0.085216 11 H 0.103642 12 C -0.178058 13 H 0.085216 14 H 0.103642 15 C 0.303928 16 C 0.139257 17 C 0.139259 18 H 0.109168 19 H 0.122526 20 H 0.122526 21 H 0.112045 22 O -0.510714 23 O -0.510715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042425 3 C 0.017984 5 C 0.017983 7 C -0.042424 9 C 0.010801 12 C 0.010800 15 C 0.525141 16 C 0.261783 17 C 0.261786 22 O -0.510714 23 O -0.510715 Electronic spatial extent (au): = 1410.8935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4525 Y= 0.0000 Z= -0.6675 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5638 YY= -66.3126 ZZ= -62.8134 XY= 0.0000 XZ= -3.8592 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -1.7493 ZZ= 1.7499 XY= 0.0000 XZ= -3.8592 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3085 YYY= 0.0001 ZZZ= -3.1584 XYY= 4.4021 XXY= -0.0001 XXZ= 2.2296 XZZ= -9.7459 YZZ= -0.0001 YYZ= -2.9919 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5502 YYYY= -455.7529 ZZZZ= -374.9759 XXXY= 0.0006 XXXZ= -9.6085 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.5040 ZZZY= 0.0001 XXYY= -266.5228 XXZZ= -239.5315 YYZZ= -133.5053 XXYZ= -0.0001 YYXZ= -2.6788 ZZXY= 0.0000 N-N= 6.586045323835D+02 E-N=-2.482321364376D+03 KE= 4.958067615600D+02 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 -0.010723919 0.001155893 -0.018168270 2 1 0.001743412 0.000280093 0.003663198 3 6 0.004693986 0.015120868 0.013838651 4 1 -0.001192687 -0.000124811 -0.000527108 5 6 0.004694789 -0.015121027 0.013838916 6 1 -0.001192800 0.000124877 -0.000527134 7 6 -0.010723941 -0.001154995 -0.018168291 8 1 0.001743386 -0.000280669 0.003663106 9 6 0.014241816 0.008979099 -0.000336891 10 1 -0.000665628 0.000044204 0.005431126 11 1 -0.006175790 -0.002660561 -0.003900604 12 6 0.014241565 -0.008979211 -0.000337031 13 1 -0.000665546 -0.000044084 0.005431128 14 1 -0.006175822 0.002660567 -0.003900613 15 6 0.022392403 0.000000508 -0.020997485 16 6 -0.004624724 0.014866490 0.019949862 17 6 -0.004624169 -0.014867516 0.019949213 18 1 -0.000797896 -0.000000090 0.007562370 19 1 -0.000030435 -0.004247980 -0.011467959 20 1 -0.000030686 0.004248360 -0.011467848 21 1 -0.008360477 -0.000000012 -0.002544082 22 8 -0.003883375 0.018074021 -0.000492026 23 8 -0.003883462 -0.018074024 -0.000492229 ------------------------------------------------------------------- Cartesian Forces: Max 0.022392403 RMS 0.009248605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015164307 RMS 0.003562886 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01045 0.01167 0.02006 0.02138 Eigenvalues --- 0.02225 0.02466 0.03111 0.03539 0.03617 Eigenvalues --- 0.03696 0.04010 0.04074 0.04490 0.04969 Eigenvalues --- 0.05040 0.05544 0.06892 0.06902 0.07077 Eigenvalues --- 0.07086 0.07592 0.07760 0.08286 0.08447 Eigenvalues --- 0.08627 0.08860 0.10096 0.10717 0.10771 Eigenvalues --- 0.11361 0.11390 0.11710 0.13006 0.13569 Eigenvalues --- 0.15283 0.15762 0.16092 0.20100 0.21087 Eigenvalues --- 0.25543 0.28789 0.30811 0.32464 0.32464 Eigenvalues --- 0.32873 0.33060 0.33060 0.33920 0.33999 Eigenvalues --- 0.34903 0.34903 0.35277 0.35277 0.36639 Eigenvalues --- 0.36824 0.36824 0.37616 0.41488 0.41553 Eigenvalues --- 0.42111 0.43694 0.46867 RFO step: Lambda=-1.22421264D-02 EMin= 5.59940859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04861498 RMS(Int)= 0.00124104 Iteration 2 RMS(Cart)= 0.00132943 RMS(Int)= 0.00053259 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00053259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 -0.00087 0.00000 -0.00240 -0.00240 2.05593 R2 2.62360 0.01170 0.00000 0.02337 0.02350 2.64710 R3 2.85367 0.00340 0.00000 0.01396 0.01395 2.86762 R4 4.04787 0.00099 0.00000 0.00351 0.00343 4.05129 R5 2.05227 0.00017 0.00000 0.00047 0.00047 2.05274 R6 2.66063 -0.01170 0.00000 -0.02705 -0.02675 2.63388 R7 2.05227 0.00017 0.00000 0.00047 0.00047 2.05274 R8 2.62360 0.01170 0.00000 0.02337 0.02350 2.64711 R9 2.05833 -0.00087 0.00000 -0.00240 -0.00240 2.05593 R10 2.85367 0.00340 0.00000 0.01396 0.01395 2.86762 R11 4.04782 0.00099 0.00000 0.00351 0.00343 4.05125 R12 2.08945 -0.00503 0.00000 -0.01467 -0.01467 2.07479 R13 2.10003 -0.00766 0.00000 -0.02274 -0.02274 2.07729 R14 2.91502 0.00312 0.00000 0.02057 0.02053 2.93554 R15 2.08945 -0.00503 0.00000 -0.01467 -0.01467 2.07479 R16 2.10003 -0.00766 0.00000 -0.02274 -0.02274 2.07729 R17 2.07332 -0.00153 0.00000 -0.00435 -0.00435 2.06897 R18 2.07465 -0.00378 0.00000 -0.01076 -0.01076 2.06389 R19 2.74590 -0.01516 0.00000 -0.04000 -0.04028 2.70561 R20 2.74589 -0.01516 0.00000 -0.04001 -0.04028 2.70561 R21 2.64440 0.00233 0.00000 0.00125 0.00134 2.64574 R22 2.02812 0.00497 0.00000 0.01306 0.01306 2.04118 R23 2.66727 -0.00870 0.00000 -0.01890 -0.01879 2.64847 R24 2.02812 0.00497 0.00000 0.01306 0.01306 2.04118 R25 2.66726 -0.00870 0.00000 -0.01890 -0.01879 2.64847 A1 2.09655 -0.00072 0.00000 -0.01599 -0.01681 2.07975 A2 2.01603 -0.00077 0.00000 -0.00057 -0.00135 2.01468 A3 1.71227 0.00003 0.00000 0.01258 0.01263 1.72490 A4 2.09449 0.00000 0.00000 -0.01252 -0.01384 2.08066 A5 1.70227 0.00247 0.00000 0.03991 0.04012 1.74239 A6 1.66229 0.00107 0.00000 0.01751 0.01788 1.68017 A7 2.10991 -0.00013 0.00000 -0.00057 -0.00065 2.10926 A8 2.06025 -0.00027 0.00000 -0.00651 -0.00681 2.05343 A9 2.09696 0.00014 0.00000 0.00165 0.00155 2.09851 A10 2.09696 0.00014 0.00000 0.00165 0.00155 2.09851 A11 2.06024 -0.00027 0.00000 -0.00651 -0.00681 2.05343 A12 2.10991 -0.00013 0.00000 -0.00057 -0.00065 2.10926 A13 2.09655 -0.00072 0.00000 -0.01599 -0.01681 2.07974 A14 2.09449 0.00000 0.00000 -0.01252 -0.01384 2.08066 A15 1.70228 0.00247 0.00000 0.03991 0.04012 1.74240 A16 2.01603 -0.00077 0.00000 -0.00057 -0.00135 2.01467 A17 1.71227 0.00003 0.00000 0.01258 0.01263 1.72490 A18 1.66230 0.00107 0.00000 0.01751 0.01788 1.68018 A19 1.93894 -0.00145 0.00000 -0.01580 -0.01573 1.92321 A20 1.87874 0.00162 0.00000 0.01539 0.01550 1.89423 A21 1.96889 -0.00146 0.00000 -0.01266 -0.01281 1.95608 A22 1.83855 -0.00054 0.00000 -0.00280 -0.00280 1.83576 A23 1.92713 0.00169 0.00000 0.01164 0.01164 1.93877 A24 1.90605 0.00024 0.00000 0.00544 0.00534 1.91139 A25 1.96889 -0.00146 0.00000 -0.01266 -0.01281 1.95609 A26 1.93894 -0.00145 0.00000 -0.01580 -0.01573 1.92321 A27 1.87874 0.00162 0.00000 0.01539 0.01550 1.89423 A28 1.92713 0.00169 0.00000 0.01164 0.01164 1.93877 A29 1.90605 0.00024 0.00000 0.00543 0.00533 1.91138 A30 1.83855 -0.00054 0.00000 -0.00280 -0.00280 1.83575 A31 2.03079 -0.00760 0.00000 -0.06870 -0.06865 1.96214 A32 1.88611 0.00087 0.00000 0.01536 0.01493 1.90104 A33 1.88611 0.00087 0.00000 0.01536 0.01493 1.90104 A34 1.89741 0.00174 0.00000 0.01459 0.01450 1.91191 A35 1.89741 0.00174 0.00000 0.01459 0.01450 1.91191 A36 1.85873 0.00328 0.00000 0.01540 0.01493 1.87366 A37 1.88255 -0.00063 0.00000 -0.00501 -0.00518 1.87737 A38 1.53315 0.00216 0.00000 0.03916 0.03924 1.57239 A39 1.77887 0.00560 0.00000 0.05415 0.05387 1.83274 A40 2.29953 -0.00325 0.00000 -0.06105 -0.06145 2.23809 A41 1.90620 -0.00308 0.00000 -0.00548 -0.00589 1.90031 A42 1.94732 0.00317 0.00000 0.02357 0.02041 1.96773 A43 1.88254 -0.00063 0.00000 -0.00501 -0.00518 1.87736 A44 1.53314 0.00216 0.00000 0.03916 0.03925 1.57238 A45 1.77886 0.00560 0.00000 0.05415 0.05387 1.83273 A46 2.29954 -0.00325 0.00000 -0.06105 -0.06144 2.23809 A47 1.90620 -0.00308 0.00000 -0.00548 -0.00589 1.90031 A48 1.94733 0.00317 0.00000 0.02357 0.02041 1.96774 A49 1.86977 0.00139 0.00000 -0.00087 -0.00033 1.86945 A50 1.86978 0.00139 0.00000 -0.00087 -0.00033 1.86945 D1 -0.00042 -0.00212 0.00000 -0.05012 -0.04968 -0.05010 D2 -2.95062 -0.00065 0.00000 -0.01834 -0.01786 -2.96847 D3 -2.71462 0.00204 0.00000 0.02759 0.02735 -2.68727 D4 0.61837 0.00351 0.00000 0.05938 0.05918 0.67755 D5 1.81394 -0.00073 0.00000 -0.01447 -0.01457 1.79938 D6 -1.13625 0.00074 0.00000 0.01731 0.01726 -1.11899 D7 2.96168 0.00100 0.00000 0.02331 0.02368 2.98536 D8 0.78702 0.00100 0.00000 0.02978 0.02983 0.81684 D9 -1.21750 0.00149 0.00000 0.03268 0.03279 -1.18470 D10 -0.58842 -0.00298 0.00000 -0.05445 -0.05409 -0.64251 D11 -2.76309 -0.00298 0.00000 -0.04798 -0.04794 -2.81103 D12 1.51558 -0.00249 0.00000 -0.04508 -0.04498 1.47061 D13 1.18884 0.00057 0.00000 0.00041 0.00062 1.18946 D14 -0.98582 0.00057 0.00000 0.00688 0.00677 -0.97906 D15 -2.99034 0.00107 0.00000 0.00978 0.00973 -2.98061 D16 3.12894 -0.00076 0.00000 -0.01315 -0.01292 3.11602 D17 -0.82470 -0.00355 0.00000 -0.06441 -0.06457 -0.88927 D18 1.12307 0.00039 0.00000 -0.02966 -0.02929 1.09378 D19 0.99933 -0.00063 0.00000 -0.00962 -0.00962 0.98971 D20 -2.95431 -0.00342 0.00000 -0.06088 -0.06126 -3.01557 D21 -1.00654 0.00052 0.00000 -0.02613 -0.02598 -1.03252 D22 -1.11678 -0.00132 0.00000 -0.00794 -0.00804 -1.12482 D23 1.21276 -0.00411 0.00000 -0.05920 -0.05968 1.15308 D24 -3.12265 -0.00017 0.00000 -0.02445 -0.02440 3.13613 D25 2.95168 -0.00149 0.00000 -0.03178 -0.03187 2.91981 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.95167 0.00149 0.00000 0.03178 0.03187 -2.91980 D29 2.95063 0.00065 0.00000 0.01834 0.01785 2.96848 D30 -0.61838 -0.00351 0.00000 -0.05938 -0.05919 -0.67756 D31 1.13626 -0.00074 0.00000 -0.01732 -0.01727 1.11899 D32 0.00043 0.00212 0.00000 0.05012 0.04968 0.05012 D33 2.71461 -0.00204 0.00000 -0.02759 -0.02735 2.68726 D34 -1.81394 0.00073 0.00000 0.01447 0.01457 -1.79937 D35 2.76309 0.00298 0.00000 0.04798 0.04794 2.81103 D36 -1.51558 0.00249 0.00000 0.04508 0.04498 -1.47060 D37 0.58843 0.00298 0.00000 0.05445 0.05409 0.64252 D38 -0.78704 -0.00100 0.00000 -0.02978 -0.02982 -0.81686 D39 1.21748 -0.00149 0.00000 -0.03267 -0.03279 1.18469 D40 -2.96170 -0.00100 0.00000 -0.02330 -0.02367 -2.98537 D41 0.98581 -0.00057 0.00000 -0.00688 -0.00676 0.97905 D42 2.99033 -0.00106 0.00000 -0.00978 -0.00973 2.98060 D43 -1.18885 -0.00057 0.00000 -0.00041 -0.00061 -1.18947 D44 -0.99933 0.00063 0.00000 0.00962 0.00962 -0.98972 D45 2.95431 0.00342 0.00000 0.06088 0.06126 3.01557 D46 1.00654 -0.00052 0.00000 0.02613 0.02598 1.03252 D47 -3.12894 0.00075 0.00000 0.01315 0.01292 -3.11602 D48 0.82470 0.00355 0.00000 0.06441 0.06457 0.88927 D49 -1.12307 -0.00039 0.00000 0.02966 0.02929 -1.09378 D50 1.11678 0.00132 0.00000 0.00794 0.00804 1.12482 D51 -1.21276 0.00411 0.00000 0.05920 0.05968 -1.15308 D52 3.12265 0.00017 0.00000 0.02445 0.02440 -3.13613 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.18111 -0.00169 0.00000 -0.02129 -0.02128 2.15983 D55 -2.08831 -0.00126 0.00000 -0.01498 -0.01489 -2.10320 D56 -2.18111 0.00169 0.00000 0.02129 0.02128 -2.15983 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01377 0.00043 0.00000 0.00631 0.00639 2.02016 D59 2.08831 0.00126 0.00000 0.01498 0.01489 2.10319 D60 -2.01377 -0.00043 0.00000 -0.00631 -0.00639 -2.02016 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.17551 0.00390 0.00000 0.01938 0.01966 2.19517 D63 -1.88896 -0.00385 0.00000 -0.04633 -0.04641 -1.93538 D64 0.15266 0.00081 0.00000 -0.01372 -0.01334 0.13932 D65 -2.17551 -0.00390 0.00000 -0.01938 -0.01966 -2.19518 D66 1.88896 0.00385 0.00000 0.04633 0.04641 1.93537 D67 -0.15266 -0.00081 0.00000 0.01372 0.01334 -0.13932 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.80764 -0.00071 0.00000 -0.01831 -0.01740 -1.82504 D70 1.92002 0.00474 0.00000 0.05772 0.05719 1.97721 D71 1.80766 0.00071 0.00000 0.01831 0.01739 1.82506 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D73 -2.55550 0.00545 0.00000 0.07603 0.07458 -2.48092 D74 -1.92002 -0.00474 0.00000 -0.05772 -0.05719 -1.97721 D75 2.55552 -0.00545 0.00000 -0.07603 -0.07459 2.48094 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 -1.89190 -0.00057 0.00000 -0.02777 -0.02739 -1.91929 D78 0.09651 0.00019 0.00000 -0.00981 -0.00946 0.08705 D79 2.77836 -0.00593 0.00000 -0.09811 -0.09969 2.67867 D80 1.89190 0.00057 0.00000 0.02777 0.02739 1.91929 D81 -0.09650 -0.00019 0.00000 0.00981 0.00946 -0.08704 D82 -2.77838 0.00593 0.00000 0.09811 0.09969 -2.67869 Item Value Threshold Converged? Maximum Force 0.015164 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.281883 0.001800 NO RMS Displacement 0.048207 0.001200 NO Predicted change in Energy=-7.034399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361329 0.673387 0.007776 2 1 0 -0.510112 -0.401611 -0.068942 3 6 0 -0.685192 1.323505 1.205550 4 1 0 -1.123434 0.776499 2.035431 5 6 0 -0.685199 2.717293 1.205559 6 1 0 -1.123445 3.264284 2.035447 7 6 0 -0.361350 3.367427 0.007789 8 1 0 -0.510138 4.442426 -0.068911 9 6 0 0.736405 2.797131 -0.871098 10 1 0 0.648317 3.192093 -1.891734 11 1 0 1.704894 3.164333 -0.502924 12 6 0 0.736416 1.243708 -0.871105 13 1 0 0.648334 0.848755 -1.891746 14 1 0 1.704911 0.876516 -0.502936 15 6 0 -3.815933 2.020400 -0.028898 16 6 0 -1.999515 2.720448 -1.214439 17 6 0 -1.999515 1.320383 -1.214455 18 1 0 -4.852640 2.020400 -0.380953 19 1 0 -1.679507 3.388916 -2.000227 20 1 0 -1.679492 0.651927 -2.000246 21 1 0 -3.746113 2.020389 1.061030 22 8 0 -3.148095 0.866870 -0.551644 23 8 0 -3.148102 3.173943 -0.551622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087953 0.000000 3 C 1.400787 2.151978 0.000000 4 H 2.168599 2.488472 1.086266 0.000000 5 C 2.391052 3.373807 1.393788 2.155787 0.000000 6 H 3.377132 4.271232 2.155787 2.487785 1.086266 7 C 2.694041 3.772754 2.391051 3.377131 1.400788 8 H 3.772756 4.844038 3.373806 4.271230 2.151977 9 C 2.547102 3.525509 2.916330 3.998732 2.517903 10 H 3.312311 4.192760 3.855261 4.939314 3.405426 11 H 3.276417 4.220255 3.466994 4.488256 2.971751 12 C 1.517479 2.214582 2.517903 3.482137 2.916329 13 H 2.158322 2.495601 3.405425 4.308956 3.855262 14 H 2.138092 2.593894 2.971754 3.801690 3.466994 15 C 3.708110 4.098316 3.436723 3.613626 3.436719 16 C 2.892736 3.643863 3.087919 3.886915 2.753875 17 C 2.143853 2.548683 2.753884 3.409558 3.087920 18 H 4.705042 4.982071 4.513344 4.614453 4.513340 19 H 3.625433 4.411966 3.941014 4.839470 3.422980 20 H 2.402117 2.491451 3.422978 4.075709 3.941008 21 H 3.792166 4.196978 3.142573 3.061889 3.142571 22 O 2.848938 2.966647 3.059761 3.286392 3.546503 23 O 3.785737 4.469514 3.546505 4.066923 3.059755 6 7 8 9 10 6 H 0.000000 7 C 2.168600 0.000000 8 H 2.488471 1.087954 0.000000 9 C 3.482137 1.517479 2.214581 0.000000 10 H 4.308957 2.158323 2.495604 1.097931 0.000000 11 H 3.801686 2.138092 2.593888 1.099255 1.745256 12 C 3.998732 2.547102 3.525509 1.553423 2.201283 13 H 4.939314 3.312311 4.192763 2.201284 2.343338 14 H 4.488254 3.276418 4.220253 2.182272 2.899490 15 C 3.613622 3.708096 4.098304 4.694294 4.977204 16 C 3.409548 2.143830 2.548664 2.758445 2.773480 17 C 3.886916 2.892724 3.643853 3.127928 3.312555 18 H 4.614448 4.705028 4.982058 5.664006 5.823732 19 H 4.075710 2.402109 2.491443 2.731624 2.338648 20 H 4.839465 3.625417 4.411953 3.422490 3.447161 21 H 3.061887 3.792156 4.196971 4.942611 5.422428 22 O 4.066921 3.785723 4.469502 4.349402 4.649220 23 O 3.286385 2.848923 2.966633 3.915794 4.026044 11 12 13 14 15 11 H 0.000000 12 C 2.182272 0.000000 13 H 2.899491 1.097931 0.000000 14 H 2.287817 1.099255 1.745256 0.000000 15 C 5.657987 4.694299 4.977212 5.657995 0.000000 16 C 3.798149 3.127931 3.312564 4.198701 2.279243 17 C 4.198699 2.758457 2.773492 3.798164 2.279242 18 H 6.657680 5.664013 5.823741 6.657689 1.094853 19 H 3.707630 3.422501 3.447177 4.473065 3.212988 20 H 4.473056 2.731625 2.338651 3.707636 3.212991 21 H 5.785157 4.942615 5.422432 5.785162 1.092162 22 O 5.369564 3.915799 4.026049 4.853260 1.431748 23 O 4.853250 4.349408 4.649232 5.369569 1.431748 16 17 18 19 20 16 C 0.000000 17 C 1.400065 0.000000 18 H 3.053700 3.053698 0.000000 19 H 1.080147 2.235770 3.816236 0.000000 20 H 2.235774 1.080146 3.816240 2.736989 0.000000 21 H 2.952702 2.952701 1.817613 3.938911 3.938911 22 O 2.279098 1.401510 2.065246 3.258199 2.073992 23 O 1.401512 2.279097 2.065245 2.073992 3.258203 21 22 23 21 H 0.000000 22 O 2.070978 0.000000 23 O 2.070978 2.307073 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 1.005847 -1.347022 0.269789 2 1 0 0.855101 -2.422020 0.197007 3 6 0 0.713545 -0.696901 1.475653 4 1 0 0.297242 -1.243904 2.316755 5 6 0 0.713539 0.696887 1.475658 6 1 0 0.297234 1.243881 2.316765 7 6 0 1.005829 1.347019 0.269796 8 1 0 0.855079 2.422017 0.197027 9 6 0 2.080129 0.776719 -0.637608 10 1 0 1.965275 1.171678 -1.655581 11 1 0 3.057951 1.143922 -0.294990 12 6 0 2.080139 -0.776704 -0.637612 13 1 0 1.965289 -1.171659 -1.655587 14 1 0 3.057966 -1.143896 -0.294997 15 6 0 -2.448528 -0.000006 0.323827 16 6 0 -0.663862 0.700037 -0.908998 17 6 0 -0.663864 -0.700027 -0.909010 18 1 0 -3.494120 -0.000006 -0.000887 19 1 0 -0.364595 1.368503 -1.702919 20 1 0 -0.364583 -1.368486 -1.702931 21 1 0 -2.350115 -0.000014 1.411547 22 8 0 -1.794645 -1.153538 -0.216270 23 8 0 -1.794650 1.153535 -0.216254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539547 1.0465380 0.9709003 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4037535328 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= 225 RedAO= T EigKep= 9.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000001 -0.013139 0.000000 Ang= 1.51 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=329173426. 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) = -500.511520714 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0094 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 -0.011823437 0.002384257 -0.015760338 2 1 0.001485841 -0.000619810 0.002187039 3 6 0.001077740 0.007696279 0.007131675 4 1 -0.000138459 -0.000566064 -0.000155323 5 6 0.001077912 -0.007696483 0.007131595 6 1 -0.000138545 0.000566063 -0.000155349 7 6 -0.011823371 -0.002383785 -0.015760351 8 1 0.001485767 0.000619775 0.002186947 9 6 0.003584623 0.002035234 0.000776229 10 1 -0.000619197 -0.000102854 0.000202509 11 1 -0.000876980 -0.000787461 0.000051633 12 6 0.003584610 -0.002035333 0.000776269 13 1 -0.000619205 0.000102906 0.000202497 14 1 -0.000876978 0.000787437 0.000051613 15 6 0.008704497 0.000000227 -0.008917750 16 6 0.007470729 0.022340014 0.015210264 17 6 0.007471100 -0.022340416 0.015210172 18 1 -0.002687506 -0.000000053 0.002268604 19 1 -0.001298945 -0.004188551 -0.006071199 20 1 -0.001299193 0.004188726 -0.006071339 21 1 -0.002780928 -0.000000054 0.002334956 22 8 -0.000480137 0.008075617 -0.001415163 23 8 -0.000479937 -0.008075670 -0.001415189 ------------------------------------------------------------------- Cartesian Forces: Max 0.022340416 RMS 0.006664850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009916467 RMS 0.002079047 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-03 DEPred=-7.03D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1625D+00 Trust test= 1.24D+00 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01045 0.01171 0.02033 0.02143 Eigenvalues --- 0.02146 0.02278 0.02487 0.03178 0.03705 Eigenvalues --- 0.03734 0.03791 0.04235 0.04484 0.04964 Eigenvalues --- 0.05060 0.05576 0.06759 0.06870 0.06896 Eigenvalues --- 0.07227 0.07354 0.08221 0.08294 0.08402 Eigenvalues --- 0.08464 0.09031 0.10337 0.10519 0.10854 Eigenvalues --- 0.11567 0.11738 0.11881 0.13129 0.13347 Eigenvalues --- 0.15195 0.15679 0.16415 0.20030 0.20654 Eigenvalues --- 0.25681 0.28743 0.30434 0.30979 0.32464 Eigenvalues --- 0.32625 0.33060 0.33207 0.33973 0.34580 Eigenvalues --- 0.34903 0.34964 0.35277 0.35278 0.36647 Eigenvalues --- 0.36725 0.36824 0.38226 0.41466 0.41959 Eigenvalues --- 0.42027 0.44537 0.45533 RFO step: Lambda=-9.88167752D-03 EMin= 5.68551666D-03 Quartic linear search produced a step of 0.77979. Iteration 1 RMS(Cart)= 0.04510597 RMS(Int)= 0.00332491 Iteration 2 RMS(Cart)= 0.00335404 RMS(Int)= 0.00199228 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00199227 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00199227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05593 0.00026 -0.00187 0.00118 -0.00069 2.05524 R2 2.64710 0.00696 0.01833 0.02306 0.04186 2.68897 R3 2.86762 0.00071 0.01087 0.00348 0.01431 2.88193 R4 4.05129 -0.00992 0.00267 -0.21032 -0.20793 3.84336 R5 2.05274 0.00022 0.00037 0.00100 0.00136 2.05411 R6 2.63388 -0.00452 -0.02086 -0.01678 -0.03659 2.59728 R7 2.05274 0.00022 0.00037 0.00100 0.00137 2.05411 R8 2.64711 0.00696 0.01833 0.02306 0.04186 2.68897 R9 2.05593 0.00026 -0.00187 0.00118 -0.00069 2.05524 R10 2.86762 0.00071 0.01087 0.00348 0.01431 2.88193 R11 4.05125 -0.00992 0.00268 -0.21032 -0.20792 3.84333 R12 2.07479 -0.00017 -0.01144 -0.00072 -0.01215 2.06264 R13 2.07729 -0.00102 -0.01773 -0.00477 -0.02250 2.05479 R14 2.93554 0.00060 0.01601 0.00299 0.01887 2.95441 R15 2.07479 -0.00017 -0.01144 -0.00072 -0.01215 2.06264 R16 2.07729 -0.00102 -0.01773 -0.00477 -0.02250 2.05479 R17 2.06897 0.00181 -0.00339 0.00850 0.00511 2.07408 R18 2.06389 0.00215 -0.00839 0.01015 0.00176 2.06565 R19 2.70561 -0.00389 -0.03141 -0.02097 -0.05364 2.65197 R20 2.70561 -0.00389 -0.03141 -0.02097 -0.05364 2.65197 R21 2.64574 0.00917 0.00104 0.03771 0.03939 2.68513 R22 2.04118 0.00144 0.01019 0.00613 0.01631 2.05750 R23 2.64847 -0.00429 -0.01465 -0.01387 -0.02804 2.62043 R24 2.04118 0.00144 0.01018 0.00613 0.01631 2.05749 R25 2.64847 -0.00429 -0.01465 -0.01387 -0.02804 2.62043 A1 2.07975 -0.00038 -0.01311 -0.01124 -0.02697 2.05278 A2 2.01468 0.00014 -0.00105 -0.00161 -0.00548 2.00919 A3 1.72490 0.00050 0.00985 0.02481 0.03480 1.75970 A4 2.08066 -0.00065 -0.01079 -0.01239 -0.02680 2.05386 A5 1.74239 0.00089 0.03129 0.01549 0.04738 1.78977 A6 1.68017 0.00042 0.01394 0.01170 0.02688 1.70706 A7 2.10926 -0.00050 -0.00050 -0.00328 -0.00376 2.10550 A8 2.05343 -0.00012 -0.00531 -0.00574 -0.01203 2.04141 A9 2.09851 0.00057 0.00121 0.00691 0.00805 2.10656 A10 2.09851 0.00057 0.00121 0.00691 0.00805 2.10656 A11 2.05343 -0.00012 -0.00531 -0.00574 -0.01203 2.04140 A12 2.10926 -0.00050 -0.00050 -0.00328 -0.00376 2.10550 A13 2.07974 -0.00038 -0.01311 -0.01124 -0.02697 2.05278 A14 2.08066 -0.00065 -0.01079 -0.01239 -0.02680 2.05386 A15 1.74240 0.00089 0.03129 0.01549 0.04737 1.78977 A16 2.01467 0.00014 -0.00105 -0.00161 -0.00548 2.00919 A17 1.72490 0.00050 0.00985 0.02481 0.03480 1.75970 A18 1.68018 0.00042 0.01394 0.01170 0.02688 1.70706 A19 1.92321 -0.00031 -0.01227 -0.00360 -0.01570 1.90752 A20 1.89423 0.00014 0.01208 0.00272 0.01509 1.90933 A21 1.95608 0.00004 -0.00999 -0.00525 -0.01583 1.94025 A22 1.83576 0.00031 -0.00218 0.00846 0.00624 1.84200 A23 1.93877 0.00006 0.00908 -0.00068 0.00857 1.94734 A24 1.91139 -0.00021 0.00416 -0.00067 0.00328 1.91467 A25 1.95609 0.00004 -0.00999 -0.00525 -0.01583 1.94025 A26 1.92321 -0.00031 -0.01226 -0.00360 -0.01570 1.90752 A27 1.89423 0.00014 0.01208 0.00272 0.01509 1.90933 A28 1.93877 0.00006 0.00908 -0.00068 0.00857 1.94734 A29 1.91138 -0.00021 0.00416 -0.00067 0.00328 1.91467 A30 1.83575 0.00031 -0.00218 0.00846 0.00624 1.84199 A31 1.96214 -0.00292 -0.05353 -0.03975 -0.09311 1.86903 A32 1.90104 0.00015 0.01164 0.00884 0.01956 1.92060 A33 1.90104 0.00015 0.01164 0.00884 0.01956 1.92060 A34 1.91191 0.00072 0.01130 0.01036 0.02155 1.93346 A35 1.91191 0.00072 0.01130 0.01036 0.02155 1.93346 A36 1.87366 0.00137 0.01164 0.00318 0.01336 1.88702 A37 1.87737 -0.00023 -0.00404 0.00867 0.00422 1.88159 A38 1.57239 0.00202 0.03060 0.04757 0.07932 1.65172 A39 1.83274 0.00262 0.04201 0.03095 0.07173 1.90447 A40 2.23809 -0.00250 -0.04792 -0.06115 -0.11095 2.12713 A41 1.90031 -0.00209 -0.00459 -0.01146 -0.01745 1.88286 A42 1.96773 0.00216 0.01592 0.01982 0.02309 1.99082 A43 1.87736 -0.00023 -0.00404 0.00867 0.00422 1.88158 A44 1.57238 0.00202 0.03060 0.04757 0.07933 1.65171 A45 1.83273 0.00262 0.04201 0.03095 0.07173 1.90447 A46 2.23809 -0.00250 -0.04791 -0.06115 -0.11095 2.12714 A47 1.90031 -0.00209 -0.00459 -0.01146 -0.01745 1.88286 A48 1.96774 0.00216 0.01592 0.01982 0.02309 1.99083 A49 1.86945 0.00135 -0.00026 0.00882 0.01056 1.88001 A50 1.86945 0.00135 -0.00026 0.00882 0.01056 1.88001 D1 -0.05010 -0.00095 -0.03874 -0.02698 -0.06436 -0.11446 D2 -2.96847 -0.00078 -0.01392 -0.01729 -0.02985 -2.99833 D3 -2.68727 0.00093 0.02133 0.02818 0.04867 -2.63860 D4 0.67755 0.00110 0.04615 0.03787 0.08317 0.76072 D5 1.79938 0.00008 -0.01136 0.00860 -0.00300 1.79638 D6 -1.11899 0.00025 0.01346 0.01828 0.03151 -1.08749 D7 2.98536 0.00086 0.01846 0.01985 0.03915 3.02451 D8 0.81684 0.00099 0.02326 0.02718 0.05051 0.86735 D9 -1.18470 0.00071 0.02557 0.01750 0.04323 -1.14147 D10 -0.64251 -0.00108 -0.04218 -0.03588 -0.07692 -0.71944 D11 -2.81103 -0.00096 -0.03739 -0.02855 -0.06557 -2.87660 D12 1.47061 -0.00123 -0.03507 -0.03823 -0.07284 1.39777 D13 1.18946 0.00005 0.00048 -0.01381 -0.01290 1.17656 D14 -0.97906 0.00017 0.00528 -0.00648 -0.00154 -0.98060 D15 -2.98061 -0.00010 0.00759 -0.01616 -0.00881 -2.98942 D16 3.11602 -0.00019 -0.01008 -0.00466 -0.01414 3.10188 D17 -0.88927 -0.00212 -0.05035 -0.04870 -0.09941 -0.98868 D18 1.09378 0.00104 -0.02284 -0.01040 -0.03241 1.06137 D19 0.98971 -0.00020 -0.00750 -0.00475 -0.01255 0.97717 D20 -3.01557 -0.00213 -0.04777 -0.04879 -0.09782 -3.11339 D21 -1.03252 0.00102 -0.02026 -0.01049 -0.03082 -1.06334 D22 -1.12482 0.00015 -0.00627 0.00140 -0.00495 -1.12977 D23 1.15308 -0.00177 -0.04654 -0.04264 -0.09022 1.06286 D24 3.13613 0.00138 -0.01903 -0.00434 -0.02323 3.11291 D25 2.91981 -0.00031 -0.02485 -0.01097 -0.03611 2.88370 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.91980 0.00031 0.02485 0.01097 0.03610 -2.88370 D29 2.96848 0.00078 0.01392 0.01729 0.02985 2.99833 D30 -0.67756 -0.00110 -0.04615 -0.03786 -0.08317 -0.76073 D31 1.11899 -0.00025 -0.01346 -0.01828 -0.03151 1.08748 D32 0.05012 0.00095 0.03874 0.02698 0.06436 0.11447 D33 2.68726 -0.00093 -0.02133 -0.02818 -0.04866 2.63859 D34 -1.79937 -0.00008 0.01136 -0.00860 0.00300 -1.79638 D35 2.81103 0.00096 0.03739 0.02855 0.06557 2.87660 D36 -1.47060 0.00123 0.03507 0.03823 0.07284 -1.39776 D37 0.64252 0.00108 0.04218 0.03588 0.07693 0.71944 D38 -0.81686 -0.00099 -0.02326 -0.02718 -0.05050 -0.86736 D39 1.18469 -0.00071 -0.02557 -0.01750 -0.04323 1.14146 D40 -2.98537 -0.00086 -0.01846 -0.01985 -0.03914 -3.02452 D41 0.97905 -0.00017 -0.00527 0.00649 0.00154 0.98059 D42 2.98060 0.00010 -0.00759 0.01616 0.00882 2.98941 D43 -1.18947 -0.00005 -0.00048 0.01382 0.01290 -1.17657 D44 -0.98972 0.00020 0.00750 0.00475 0.01255 -0.97717 D45 3.01557 0.00213 0.04777 0.04879 0.09782 3.11339 D46 1.03252 -0.00102 0.02026 0.01049 0.03082 1.06334 D47 -3.11602 0.00019 0.01008 0.00466 0.01414 -3.10188 D48 0.88927 0.00212 0.05035 0.04870 0.09941 0.98868 D49 -1.09378 -0.00104 0.02284 0.01040 0.03241 -1.06137 D50 1.12482 -0.00015 0.00627 -0.00140 0.00495 1.12977 D51 -1.15308 0.00177 0.04654 0.04264 0.09022 -1.06286 D52 -3.13613 -0.00138 0.01903 0.00434 0.02323 -3.11291 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.15983 -0.00034 -0.01660 -0.00906 -0.02557 2.13425 D55 -2.10320 -0.00005 -0.01161 0.00045 -0.01088 -2.11408 D56 -2.15983 0.00034 0.01660 0.00906 0.02557 -2.13426 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02016 0.00028 0.00499 0.00951 0.01469 2.03485 D59 2.10319 0.00005 0.01161 -0.00045 0.01088 2.11408 D60 -2.02016 -0.00028 -0.00498 -0.00951 -0.01469 -2.03485 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.19517 0.00176 0.01533 0.03014 0.04608 2.24125 D63 -1.93538 -0.00131 -0.03619 -0.00677 -0.04311 -1.97849 D64 0.13932 0.00074 -0.01040 0.01319 0.00383 0.14315 D65 -2.19518 -0.00176 -0.01533 -0.03014 -0.04608 -2.24125 D66 1.93537 0.00131 0.03619 0.00677 0.04311 1.97848 D67 -0.13932 -0.00074 0.01040 -0.01319 -0.00383 -0.14315 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.82504 -0.00125 -0.01357 -0.04089 -0.05014 -1.87518 D70 1.97721 0.00191 0.04459 0.03485 0.07730 2.05451 D71 1.82506 0.00125 0.01356 0.04088 0.05014 1.87520 D72 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D73 -2.48092 0.00316 0.05816 0.07574 0.12744 -2.35348 D74 -1.97721 -0.00191 -0.04459 -0.03485 -0.07730 -2.05451 D75 2.48094 -0.00316 -0.05816 -0.07574 -0.12744 2.35349 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.91929 0.00022 -0.02136 -0.01262 -0.03232 -1.95160 D78 0.08705 0.00032 -0.00738 0.00768 0.00105 0.08810 D79 2.67867 -0.00394 -0.07774 -0.08669 -0.16902 2.50965 D80 1.91929 -0.00022 0.02136 0.01262 0.03231 1.95160 D81 -0.08704 -0.00032 0.00738 -0.00768 -0.00106 -0.08810 D82 -2.67869 0.00394 0.07774 0.08669 0.16902 -2.50966 Item Value Threshold Converged? Maximum Force 0.009916 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.236054 0.001800 NO RMS Displacement 0.044531 0.001200 NO Predicted change in Energy=-7.641047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393941 0.687995 -0.008175 2 1 0 -0.525759 -0.390722 -0.051056 3 6 0 -0.636728 1.333188 1.236630 4 1 0 -1.043710 0.778280 2.078049 5 6 0 -0.636733 2.707612 1.236639 6 1 0 -1.043720 3.262506 2.078065 7 6 0 -0.393959 3.352821 -0.008161 8 1 0 -0.525783 4.431537 -0.051026 9 6 0 0.725733 2.802123 -0.884975 10 1 0 0.623504 3.203487 -1.894842 11 1 0 1.682649 3.168707 -0.521315 12 6 0 0.725742 1.238717 -0.884984 13 1 0 0.623518 0.837363 -1.894856 14 1 0 1.682664 0.872141 -0.521329 15 6 0 -3.822873 2.020400 -0.085388 16 6 0 -1.963840 2.730869 -1.141738 17 6 0 -1.963840 1.309959 -1.141754 18 1 0 -4.856754 2.020400 -0.453792 19 1 0 -1.672129 3.305842 -2.019093 20 1 0 -1.672117 0.734999 -2.019112 21 1 0 -3.871027 2.020388 1.006646 22 8 0 -3.145361 0.884213 -0.553876 23 8 0 -3.145367 3.156598 -0.553854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087587 0.000000 3 C 1.422940 2.154603 0.000000 4 H 2.186934 2.483531 1.086988 0.000000 5 C 2.384819 3.357104 1.374424 2.143810 0.000000 6 H 3.376790 4.259990 2.143810 2.484226 1.086988 7 C 2.664825 3.746108 2.384818 3.376789 1.422941 8 H 3.746108 4.822259 3.357102 4.259988 2.154602 9 C 2.547937 3.529293 2.918095 4.000797 2.523191 10 H 3.304907 4.199844 3.859057 4.944198 3.411784 11 H 3.275587 4.215180 3.440787 4.461375 2.946616 12 C 1.525050 2.217377 2.523192 3.481742 2.918095 13 H 2.148744 2.495722 3.411783 4.308957 3.859058 14 H 2.146980 2.587104 2.946619 3.768115 3.440786 15 C 3.679516 4.084807 3.517316 3.734576 3.517315 16 C 2.814762 3.605828 3.061270 3.876373 2.723680 17 C 2.033820 2.479922 2.723688 3.390642 3.061274 18 H 4.678736 4.973251 4.597652 4.742613 4.597651 19 H 3.539870 4.341880 3.945016 4.854900 3.468388 20 H 2.383236 2.540597 3.468389 4.145298 3.945015 21 H 3.859437 4.257112 3.314487 3.268708 3.314488 22 O 2.811868 2.956451 3.114600 3.369746 3.581054 23 O 3.736591 4.438314 3.581051 4.123138 3.114594 6 7 8 9 10 6 H 0.000000 7 C 2.186935 0.000000 8 H 2.483530 1.087587 0.000000 9 C 3.481742 1.525051 2.217375 0.000000 10 H 4.308957 2.148743 2.495721 1.091501 0.000000 11 H 3.768112 2.146981 2.587099 1.087346 1.734812 12 C 4.000797 2.547937 3.529292 1.563406 2.211468 13 H 4.944199 3.304906 4.199844 2.211468 2.366125 14 H 4.461375 3.275588 4.215178 2.184671 2.905776 15 C 3.734574 3.679505 4.084797 4.684041 4.944096 16 C 3.390633 2.033802 2.479906 2.702741 2.735852 17 C 3.876376 2.814755 3.605821 3.086469 3.293469 18 H 4.742610 4.678725 4.973239 5.653421 5.788743 19 H 4.145296 2.383228 2.540588 2.699944 2.301271 20 H 4.854898 3.539860 4.341871 3.362879 3.373241 21 H 3.268709 3.859432 4.257108 5.031853 5.478975 22 O 4.123141 3.736582 4.438306 4.332825 4.624021 23 O 3.369738 2.811855 2.956438 3.901372 4.000604 11 12 13 14 15 11 H 0.000000 12 C 2.184672 0.000000 13 H 2.905777 1.091501 0.000000 14 H 2.296567 1.087346 1.734812 0.000000 15 C 5.640870 4.684045 4.944102 5.640875 0.000000 16 C 3.724716 3.086469 3.293475 4.139658 2.253141 17 C 4.139658 2.702750 2.735860 3.724728 2.253140 18 H 6.639801 5.653425 5.788750 6.639807 1.097557 19 H 3.676504 3.362885 3.373251 4.406907 3.165008 20 H 4.406903 2.699946 2.301274 3.676509 3.165011 21 H 5.873383 5.031854 5.478978 5.873386 1.093095 22 O 5.341316 3.901377 4.000609 4.828149 1.403362 23 O 4.828141 4.332828 4.624028 5.341318 1.403361 16 17 18 19 20 16 C 0.000000 17 C 1.420910 0.000000 18 H 3.057284 3.057281 0.000000 19 H 1.088780 2.199629 3.774171 0.000000 20 H 2.199633 1.088779 3.774175 2.570843 0.000000 21 H 2.959341 2.959340 1.761969 3.955078 3.955078 22 O 2.269738 1.386670 2.056649 3.190856 2.083178 23 O 1.386672 2.269737 2.056648 2.083178 3.190860 21 22 23 21 H 0.000000 22 O 2.062211 0.000000 23 O 2.062212 2.272385 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 0.969634 -1.332414 0.241889 2 1 0 0.836422 -2.411131 0.203556 3 6 0 0.769639 -0.687212 1.494276 4 1 0 0.391723 -1.242114 2.349148 5 6 0 0.769637 0.687212 1.494277 6 1 0 0.391718 1.242112 2.349149 7 6 0 0.969621 1.332412 0.241886 8 1 0 0.836408 2.411128 0.203555 9 6 0 2.058614 0.781706 -0.672773 10 1 0 1.921847 1.183064 -1.678547 11 1 0 3.027429 1.148291 -0.342113 12 6 0 2.058620 -0.781700 -0.672772 13 1 0 1.921856 -1.183061 -1.678545 14 1 0 3.027438 -1.148276 -0.342113 15 6 0 -2.459928 -0.000003 0.282192 16 6 0 -0.638177 0.710456 -0.837236 17 6 0 -0.638180 -0.710454 -0.837243 18 1 0 -3.505824 -0.000002 -0.050574 19 1 0 -0.376695 1.285423 -1.724074 20 1 0 -0.376689 -1.285421 -1.724077 21 1 0 -2.470639 -0.000008 1.375234 22 8 0 -1.798867 -1.136194 -0.209227 23 8 0 -1.798868 1.136191 -0.209219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9784239 1.0513272 0.9783334 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6752670124 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000002 -0.004543 0.000001 Ang= 0.52 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=329173426. 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) = -500.525119258 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 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 -0.022672274 0.005931906 -0.025654384 2 1 0.001968186 -0.001371197 0.001009838 3 6 -0.003717401 0.008070782 0.007826870 4 1 0.002392256 -0.000555924 0.000611447 5 6 -0.003717709 -0.008071008 0.007826369 6 1 0.002392254 0.000555891 0.000611440 7 6 -0.022672143 -0.005931941 -0.025654443 8 1 0.001968117 0.001371564 0.001009833 9 6 -0.003085372 -0.004554570 0.002897297 10 1 -0.000344192 0.000068068 -0.003981940 11 1 0.005153174 0.001421275 0.002955853 12 6 -0.003085141 0.004554595 0.002897468 13 1 -0.000344287 -0.000068083 -0.003981970 14 1 0.005153185 -0.001421324 0.002955821 15 6 -0.014682861 -0.000000276 0.007306286 16 6 0.032220813 0.032920897 0.014885310 17 6 0.032221216 -0.032920833 0.014885602 18 1 -0.001287428 0.000000040 -0.004399200 19 1 -0.004927427 -0.002137771 -0.001962529 20 1 -0.004927549 0.002137799 -0.001962931 21 1 0.003878955 -0.000000013 0.004806223 22 8 -0.000942355 -0.008419521 -0.002444259 23 8 -0.000942016 0.008419644 -0.002444001 ------------------------------------------------------------------- Cartesian Forces: Max 0.032920897 RMS 0.010862487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026303938 RMS 0.004134717 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.36D-02 DEPred=-7.64D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9732D+00 Trust test= 1.78D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.76269 0.00014 0.00580 0.01090 0.01180 Eigenvalues --- 0.02123 0.02156 0.02335 0.02518 0.03275 Eigenvalues --- 0.03855 0.03897 0.03915 0.04780 0.04845 Eigenvalues --- 0.04985 0.05132 0.05829 0.06467 0.06520 Eigenvalues --- 0.06853 0.06952 0.06968 0.08106 0.08158 Eigenvalues --- 0.08249 0.08251 0.08718 0.09754 0.10265 Eigenvalues --- 0.10865 0.11806 0.12108 0.12859 0.13016 Eigenvalues --- 0.15024 0.15529 0.16922 0.17827 0.19864 Eigenvalues --- 0.21655 0.25686 0.28677 0.30940 0.31445 Eigenvalues --- 0.32464 0.32888 0.33060 0.33605 0.33980 Eigenvalues --- 0.34686 0.34903 0.35013 0.35277 0.35280 Eigenvalues --- 0.36624 0.36700 0.36824 0.39020 0.41397 Eigenvalues --- 0.41656 0.42188 0.45286 RFO step: Lambda=-2.76342215D+00 EMin=-2.76269120D+00 I= 1 Eig= -2.76D+00 Dot1= 2.70D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.70D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.49D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04872287 RMS(Int)= 0.00554444 Iteration 2 RMS(Cart)= 0.00857866 RMS(Int)= 0.00027351 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00027337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05524 0.00108 0.00000 0.01120 0.01120 2.06645 R2 2.68897 0.00903 0.00000 0.02670 0.02659 2.71555 R3 2.88193 0.00053 0.00000 -0.00262 -0.00259 2.87934 R4 3.84336 -0.02630 0.00000 -0.24566 -0.24561 3.59776 R5 2.05411 -0.00014 0.00000 -0.00520 -0.00520 2.04890 R6 2.59728 -0.00439 0.00000 -0.00012 -0.00036 2.59693 R7 2.05411 -0.00014 0.00000 -0.00521 -0.00521 2.04890 R8 2.68897 0.00903 0.00000 0.02670 0.02659 2.71555 R9 2.05524 0.00108 0.00000 0.01121 0.01121 2.06645 R10 2.88193 0.00053 0.00000 -0.00262 -0.00259 2.87934 R11 3.84333 -0.02630 0.00000 -0.24566 -0.24561 3.59772 R12 2.06264 0.00374 0.00000 0.05410 0.05410 2.11674 R13 2.05479 0.00600 0.00000 0.09824 0.09824 2.15303 R14 2.95441 -0.00212 0.00000 -0.04074 -0.04066 2.91375 R15 2.06264 0.00374 0.00000 0.05410 0.05410 2.11674 R16 2.05479 0.00600 0.00000 0.09824 0.09824 2.15303 R17 2.07408 0.00269 0.00000 0.01049 0.01049 2.08457 R18 2.06565 0.00463 0.00000 0.03218 0.03218 2.09783 R19 2.65197 0.01183 0.00000 0.21853 0.21930 2.87127 R20 2.65197 0.01183 0.00000 0.21854 0.21930 2.87127 R21 2.68513 0.02115 0.00000 0.16097 0.16017 2.84531 R22 2.05750 -0.00087 0.00000 -0.03176 -0.03176 2.02573 R23 2.62043 0.00625 0.00000 0.14512 0.14482 2.76525 R24 2.05749 -0.00087 0.00000 -0.03176 -0.03176 2.02573 R25 2.62043 0.00625 0.00000 0.14512 0.14482 2.76524 A1 2.05278 -0.00009 0.00000 0.00492 0.00477 2.05755 A2 2.00919 0.00040 0.00000 0.00382 0.00384 2.01303 A3 1.75970 0.00056 0.00000 0.00176 0.00191 1.76162 A4 2.05386 -0.00152 0.00000 -0.01012 -0.00995 2.04391 A5 1.78977 0.00013 0.00000 -0.01250 -0.01244 1.77733 A6 1.70706 0.00136 0.00000 0.01352 0.01319 1.72025 A7 2.10550 -0.00002 0.00000 0.00797 0.00789 2.11339 A8 2.04141 -0.00020 0.00000 -0.00156 -0.00161 2.03979 A9 2.10656 0.00050 0.00000 -0.00118 -0.00131 2.10525 A10 2.10656 0.00050 0.00000 -0.00118 -0.00131 2.10525 A11 2.04140 -0.00020 0.00000 -0.00156 -0.00161 2.03979 A12 2.10550 -0.00002 0.00000 0.00797 0.00789 2.11339 A13 2.05278 -0.00009 0.00000 0.00492 0.00477 2.05755 A14 2.05386 -0.00152 0.00000 -0.01012 -0.00995 2.04391 A15 1.78977 0.00013 0.00000 -0.01250 -0.01244 1.77733 A16 2.00919 0.00040 0.00000 0.00382 0.00384 2.01303 A17 1.75970 0.00056 0.00000 0.00176 0.00191 1.76162 A18 1.70706 0.00136 0.00000 0.01352 0.01319 1.72025 A19 1.90752 0.00065 0.00000 0.01470 0.01483 1.92234 A20 1.90933 -0.00060 0.00000 -0.01037 -0.01032 1.89901 A21 1.94025 0.00086 0.00000 0.01102 0.01091 1.95117 A22 1.84200 0.00061 0.00000 0.00402 0.00399 1.84598 A23 1.94734 -0.00129 0.00000 -0.02034 -0.02046 1.92688 A24 1.91467 -0.00024 0.00000 0.00053 0.00066 1.91532 A25 1.94025 0.00086 0.00000 0.01102 0.01091 1.95117 A26 1.90752 0.00065 0.00000 0.01469 0.01483 1.92234 A27 1.90933 -0.00060 0.00000 -0.01038 -0.01032 1.89901 A28 1.94734 -0.00129 0.00000 -0.02034 -0.02046 1.92688 A29 1.91467 -0.00024 0.00000 0.00053 0.00066 1.91532 A30 1.84199 0.00061 0.00000 0.00402 0.00399 1.84598 A31 1.86903 0.00384 0.00000 0.10319 0.10334 1.97237 A32 1.92060 -0.00120 0.00000 -0.02014 -0.02104 1.89956 A33 1.92060 -0.00120 0.00000 -0.02014 -0.02105 1.89956 A34 1.93346 -0.00080 0.00000 -0.02247 -0.02342 1.91004 A35 1.93346 -0.00080 0.00000 -0.02247 -0.02342 1.91004 A36 1.88702 0.00013 0.00000 -0.01821 -0.01758 1.86944 A37 1.88159 -0.00030 0.00000 0.00080 0.00087 1.88246 A38 1.65172 0.00242 0.00000 0.00458 0.00422 1.65594 A39 1.90447 0.00137 0.00000 -0.01944 -0.01908 1.88539 A40 2.12713 -0.00137 0.00000 0.01951 0.01969 2.14682 A41 1.88286 -0.00113 0.00000 0.01512 0.01451 1.89737 A42 1.99082 -0.00013 0.00000 -0.02608 -0.02595 1.96487 A43 1.88158 -0.00030 0.00000 0.00080 0.00088 1.88246 A44 1.65171 0.00242 0.00000 0.00458 0.00422 1.65593 A45 1.90447 0.00137 0.00000 -0.01944 -0.01908 1.88539 A46 2.12714 -0.00137 0.00000 0.01951 0.01968 2.14683 A47 1.88286 -0.00113 0.00000 0.01512 0.01451 1.89737 A48 1.99083 -0.00013 0.00000 -0.02608 -0.02595 1.96488 A49 1.88001 0.00101 0.00000 -0.00599 -0.00570 1.87431 A50 1.88001 0.00101 0.00000 -0.00599 -0.00570 1.87431 D1 -0.11446 0.00020 0.00000 0.01723 0.01726 -0.09720 D2 -2.99833 -0.00111 0.00000 -0.00473 -0.00465 -3.00297 D3 -2.63860 0.00205 0.00000 0.01814 0.01812 -2.62048 D4 0.76072 0.00074 0.00000 -0.00381 -0.00379 0.75693 D5 1.79638 0.00092 0.00000 0.01350 0.01366 1.81004 D6 -1.08749 -0.00038 0.00000 -0.00846 -0.00825 -1.09574 D7 3.02451 0.00089 0.00000 -0.00058 -0.00063 3.02388 D8 0.86735 0.00150 0.00000 0.00751 0.00749 0.87484 D9 -1.14147 0.00074 0.00000 0.00030 0.00030 -1.14117 D10 -0.71944 -0.00106 0.00000 -0.00093 -0.00098 -0.72042 D11 -2.87660 -0.00045 0.00000 0.00716 0.00714 -2.86946 D12 1.39777 -0.00121 0.00000 -0.00005 -0.00004 1.39772 D13 1.17656 -0.00058 0.00000 -0.01075 -0.01094 1.16562 D14 -0.98060 0.00003 0.00000 -0.00266 -0.00282 -0.98342 D15 -2.98942 -0.00073 0.00000 -0.00987 -0.01000 -2.99942 D16 3.10188 0.00046 0.00000 0.00963 0.00946 3.11134 D17 -0.98868 -0.00004 0.00000 0.03345 0.03344 -0.95524 D18 1.06137 0.00124 0.00000 0.00166 0.00201 1.06338 D19 0.97717 0.00030 0.00000 0.00814 0.00805 0.98522 D20 -3.11339 -0.00020 0.00000 0.03196 0.03202 -3.08137 D21 -1.06334 0.00107 0.00000 0.00017 0.00060 -1.06274 D22 -1.12977 0.00142 0.00000 0.01797 0.01787 -1.11190 D23 1.06286 0.00091 0.00000 0.04179 0.04185 1.10470 D24 3.11291 0.00219 0.00000 0.01000 0.01042 3.12333 D25 2.88370 0.00122 0.00000 0.02340 0.02324 2.90694 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.88370 -0.00122 0.00000 -0.02340 -0.02324 -2.90694 D29 2.99833 0.00111 0.00000 0.00473 0.00465 3.00298 D30 -0.76073 -0.00074 0.00000 0.00381 0.00379 -0.75694 D31 1.08748 0.00038 0.00000 0.00846 0.00825 1.09574 D32 0.11447 -0.00020 0.00000 -0.01723 -0.01726 0.09721 D33 2.63859 -0.00205 0.00000 -0.01814 -0.01812 2.62047 D34 -1.79638 -0.00092 0.00000 -0.01350 -0.01366 -1.81003 D35 2.87660 0.00045 0.00000 -0.00716 -0.00714 2.86946 D36 -1.39776 0.00121 0.00000 0.00005 0.00004 -1.39772 D37 0.71944 0.00106 0.00000 0.00093 0.00098 0.72042 D38 -0.86736 -0.00150 0.00000 -0.00751 -0.00749 -0.87485 D39 1.14146 -0.00074 0.00000 -0.00030 -0.00030 1.14116 D40 -3.02452 -0.00089 0.00000 0.00058 0.00063 -3.02389 D41 0.98059 -0.00003 0.00000 0.00266 0.00282 0.98341 D42 2.98941 0.00073 0.00000 0.00987 0.01000 2.99942 D43 -1.17657 0.00058 0.00000 0.01075 0.01094 -1.16563 D44 -0.97717 -0.00030 0.00000 -0.00814 -0.00805 -0.98522 D45 3.11339 0.00020 0.00000 -0.03196 -0.03203 3.08137 D46 1.06334 -0.00107 0.00000 -0.00018 -0.00060 1.06274 D47 -3.10188 -0.00046 0.00000 -0.00963 -0.00946 -3.11135 D48 0.98868 0.00004 0.00000 -0.03345 -0.03344 0.95524 D49 -1.06137 -0.00124 0.00000 -0.00166 -0.00201 -1.06339 D50 1.12977 -0.00142 0.00000 -0.01797 -0.01787 1.11190 D51 -1.06286 -0.00091 0.00000 -0.04179 -0.04185 -1.10470 D52 -3.11291 -0.00219 0.00000 -0.01000 -0.01042 -3.12333 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13425 0.00053 0.00000 0.01237 0.01221 2.14646 D55 -2.11408 0.00036 0.00000 0.00548 0.00540 -2.10868 D56 -2.13426 -0.00053 0.00000 -0.01237 -0.01221 -2.14647 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03485 -0.00017 0.00000 -0.00689 -0.00681 2.02804 D59 2.11408 -0.00036 0.00000 -0.00548 -0.00540 2.10867 D60 -2.03485 0.00017 0.00000 0.00689 0.00681 -2.02804 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.24125 -0.00144 0.00000 -0.04932 -0.04871 2.19254 D63 -1.97849 0.00205 0.00000 0.05164 0.05101 -1.92748 D64 0.14315 0.00066 0.00000 -0.00175 -0.00161 0.14154 D65 -2.24125 0.00144 0.00000 0.04932 0.04871 -2.19254 D66 1.97848 -0.00205 0.00000 -0.05164 -0.05101 1.92748 D67 -0.14315 -0.00066 0.00000 0.00175 0.00161 -0.14154 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.87518 -0.00217 0.00000 -0.01691 -0.01688 -1.89206 D70 2.05451 0.00085 0.00000 -0.01442 -0.01432 2.04019 D71 1.87520 0.00217 0.00000 0.01691 0.01688 1.89207 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.35348 0.00303 0.00000 0.00249 0.00256 -2.35092 D74 -2.05451 -0.00085 0.00000 0.01442 0.01432 -2.04019 D75 2.35349 -0.00303 0.00000 -0.00249 -0.00256 2.35093 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.95160 0.00061 0.00000 0.00161 0.00188 -1.94973 D78 0.08810 0.00036 0.00000 0.00047 0.00049 0.08860 D79 2.50965 -0.00297 0.00000 0.01915 0.01872 2.52837 D80 1.95160 -0.00061 0.00000 -0.00161 -0.00188 1.94972 D81 -0.08810 -0.00036 0.00000 -0.00047 -0.00049 -0.08859 D82 -2.50966 0.00297 0.00000 -0.01915 -0.01872 -2.52838 Item Value Threshold Converged? Maximum Force 0.026304 0.000450 NO RMS Force 0.004135 0.000300 NO Maximum Displacement 0.202884 0.001800 NO RMS Displacement 0.054608 0.001200 NO Predicted change in Energy=-5.242071D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425283 0.683774 -0.056393 2 1 0 -0.550482 -0.401300 -0.108522 3 6 0 -0.704430 1.333283 1.194690 4 1 0 -1.113771 0.781002 2.033134 5 6 0 -0.704436 2.707516 1.194698 6 1 0 -1.113781 3.259783 2.033149 7 6 0 -0.425301 3.357042 -0.056380 8 1 0 -0.550506 4.442118 -0.108492 9 6 0 0.715636 2.791366 -0.892967 10 1 0 0.655800 3.181859 -1.941121 11 1 0 1.703266 3.176181 -0.475139 12 6 0 0.715645 1.249474 -0.892976 13 1 0 0.655813 0.858992 -1.941135 14 1 0 1.703281 0.864666 -0.475153 15 6 0 -3.862511 2.020398 0.003979 16 6 0 -1.882836 2.773250 -1.133114 17 6 0 -1.882834 1.267580 -1.133130 18 1 0 -4.883450 2.020399 -0.413790 19 1 0 -1.604336 3.357156 -1.987874 20 1 0 -1.604322 0.683685 -1.987895 21 1 0 -3.847903 2.020387 1.114007 22 8 0 -3.121543 0.798143 -0.511448 23 8 0 -3.121549 3.242668 -0.511425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093516 0.000000 3 C 1.437009 2.175049 0.000000 4 H 2.202180 2.510343 1.084234 0.000000 5 C 2.395556 3.374437 1.374234 2.140558 0.000000 6 H 3.387631 4.278737 2.140557 2.478781 1.084233 7 C 2.673268 3.760787 2.395556 3.387631 1.437010 8 H 3.760791 4.843418 3.374438 4.278738 2.175050 9 C 2.538404 3.522999 2.915631 3.993790 2.526258 10 H 3.310795 4.201495 3.885971 4.968924 3.450885 11 H 3.304265 4.244074 3.461446 4.468111 2.967327 12 C 1.523681 2.223399 2.526259 3.482578 2.915630 13 H 2.179844 2.530208 3.450886 4.351129 3.885971 14 H 2.176894 2.610849 2.967330 3.772835 3.461445 15 C 3.688461 4.104487 3.444328 3.634439 3.444326 16 C 2.765809 3.592036 2.980070 3.819115 2.609915 17 C 1.903850 2.368574 2.609923 3.294457 2.980071 18 H 4.667928 4.973171 4.530292 4.661977 4.530290 19 H 3.502535 4.332270 3.877449 4.800597 3.370552 20 H 2.262926 2.412430 3.370554 4.052011 3.877446 21 H 3.856254 4.269910 3.218702 3.139482 3.218702 22 O 2.736781 2.865548 3.006612 3.241349 3.521228 23 O 3.744975 4.477859 3.521228 4.070105 3.006606 6 7 8 9 10 6 H 0.000000 7 C 2.202180 0.000000 8 H 2.510343 1.093518 0.000000 9 C 3.482576 1.523681 2.223399 0.000000 10 H 4.351128 2.179844 2.530209 1.120131 0.000000 11 H 3.772831 2.176895 2.610846 1.139332 1.801756 12 C 3.993789 2.538404 3.523000 1.541892 2.199159 13 H 4.968923 3.310795 4.201498 2.199160 2.322867 14 H 4.468110 3.304266 4.244074 2.205036 2.935245 15 C 3.634435 3.688451 4.104479 4.728459 5.054457 16 C 3.294447 1.903832 2.368559 2.609608 2.695275 17 C 3.819115 2.765799 3.592030 3.021862 3.280545 18 H 4.661972 4.667917 4.973161 5.672192 5.862168 19 H 4.052006 2.262916 2.412421 2.627015 2.267406 20 H 4.800594 3.502524 4.332263 3.320149 3.369155 21 H 3.139481 3.856248 4.269907 5.044625 5.564725 22 O 4.070105 3.744965 4.477852 4.340787 4.689817 23 O 3.241340 2.736768 2.865536 3.882427 4.039318 11 12 13 14 15 11 H 0.000000 12 C 2.205036 0.000000 13 H 2.935246 1.120131 0.000000 14 H 2.311516 1.139332 1.801756 0.000000 15 C 5.704670 4.728463 5.054462 5.704675 0.000000 16 C 3.668162 3.021864 3.280552 4.115318 2.403930 17 C 4.115317 2.609616 2.695282 3.668174 2.403928 18 H 6.687633 5.672197 5.862174 6.687639 1.103109 19 H 3.641614 3.320156 3.369167 4.409214 3.294503 20 H 4.409208 2.627016 2.267406 3.641618 3.294507 21 H 5.888694 5.044626 5.564727 5.888698 1.110125 22 O 5.379142 3.882431 4.039322 4.825419 1.519410 23 O 4.825410 4.340790 4.689824 5.379145 1.519410 16 17 18 19 20 16 C 0.000000 17 C 1.505671 0.000000 18 H 3.176145 3.176143 0.000000 19 H 1.071971 2.274748 3.875209 0.000000 20 H 2.274753 1.071973 3.875215 2.673471 0.000000 21 H 3.078611 3.078610 1.845677 4.054899 4.054901 22 O 2.412864 1.463304 2.146571 3.321189 2.120131 23 O 1.463305 2.412862 2.146571 2.120128 3.321194 21 22 23 21 H 0.000000 22 O 2.159534 0.000000 23 O 2.159535 2.444524 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 0.927580 -1.336635 0.239525 2 1 0 0.803211 -2.421709 0.185448 3 6 0 0.628880 -0.687120 1.486081 4 1 0 0.206459 -1.239396 2.318016 5 6 0 0.628876 0.687114 1.486082 6 1 0 0.206454 1.239385 2.318018 7 6 0 0.927567 1.336632 0.239525 8 1 0 0.803196 2.421709 0.185454 9 6 0 2.081463 0.770950 -0.579092 10 1 0 2.038046 1.161438 -1.628057 11 1 0 3.062431 1.155766 -0.145853 12 6 0 2.081469 -0.770942 -0.579093 13 1 0 2.038056 -1.161429 -1.628059 14 1 0 3.062441 -1.155750 -0.145855 15 6 0 -2.510169 -0.000004 0.246063 16 6 0 -0.512930 0.752838 -0.859896 17 6 0 -0.512932 -0.752832 -0.859905 18 1 0 -3.524442 -0.000003 -0.187640 19 1 0 -0.221080 1.336740 -1.710193 20 1 0 -0.221071 -1.336731 -1.710202 21 1 0 -2.512943 -0.000010 1.356185 22 8 0 -1.761223 -1.222263 -0.257693 23 8 0 -1.761225 1.222261 -0.257682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391179 1.0757343 0.9779575 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.6795141013 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.000001 0.022638 0.000000 Ang= -2.59 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=329173426. 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) = -500.522103988 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0109 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 -0.038173647 0.010616150 -0.037283983 2 1 0.004422628 0.002319951 0.003147710 3 6 0.000162173 0.021594487 0.013151891 4 1 0.002469734 -0.001743278 0.001647056 5 6 0.000161961 -0.021594869 0.013152109 6 1 0.002469603 0.001743426 0.001647204 7 6 -0.038173426 -0.010614110 -0.037284204 8 1 0.004422894 -0.002321250 0.003147816 9 6 0.026908331 0.018494133 0.000939138 10 1 0.000802458 -0.003058658 0.013538127 11 1 -0.019970379 -0.007773527 -0.009751985 12 6 0.026908438 -0.018494071 0.000938967 13 1 0.000802377 0.003058593 0.013538373 14 1 -0.019970420 0.007773437 -0.009751931 15 6 0.044725844 0.000000625 -0.026371717 16 6 0.003899900 0.004023664 0.051800014 17 6 0.003900419 -0.004025654 0.051800029 18 1 0.007061114 0.000000014 0.002113760 19 1 -0.008490638 -0.000084158 -0.016755078 20 1 -0.008491066 0.000085000 -0.016754344 21 1 0.000764577 0.000000152 -0.012215861 22 8 0.001693638 0.051188245 -0.002196333 23 8 0.001693487 -0.051188303 -0.002196756 ------------------------------------------------------------------- Cartesian Forces: Max 0.051800029 RMS 0.019115252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047737648 RMS 0.009080512 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57499. Iteration 1 RMS(Cart)= 0.03144718 RMS(Int)= 0.00023781 Iteration 2 RMS(Cart)= 0.00023704 RMS(Int)= 0.00006590 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06645 -0.00296 -0.00644 0.00000 -0.00644 2.06000 R2 2.71555 0.01240 -0.01529 0.00000 -0.01526 2.70029 R3 2.87934 0.00066 0.00149 0.00000 0.00148 2.88082 R4 3.59776 -0.02804 0.14122 0.00000 0.14121 3.73896 R5 2.04890 0.00123 0.00299 0.00000 0.00299 2.05190 R6 2.59693 -0.01980 0.00021 0.00000 0.00027 2.59719 R7 2.04890 0.00123 0.00299 0.00000 0.00299 2.05190 R8 2.71555 0.01240 -0.01529 0.00000 -0.01526 2.70029 R9 2.06645 -0.00296 -0.00645 0.00000 -0.00645 2.06000 R10 2.87934 0.00066 0.00149 0.00000 0.00148 2.88082 R11 3.59772 -0.02804 0.14122 0.00000 0.14121 3.73893 R12 2.11674 -0.01378 -0.03111 0.00000 -0.03111 2.08563 R13 2.15303 -0.02351 -0.05649 0.00000 -0.05649 2.09654 R14 2.91375 0.00081 0.02338 0.00000 0.02336 2.93711 R15 2.11674 -0.01378 -0.03111 0.00000 -0.03111 2.08563 R16 2.15303 -0.02351 -0.05649 0.00000 -0.05649 2.09654 R17 2.08457 -0.00734 -0.00603 0.00000 -0.00603 2.07854 R18 2.09783 -0.01220 -0.01850 0.00000 -0.01850 2.07933 R19 2.87127 -0.04774 -0.12609 0.00000 -0.12628 2.74498 R20 2.87127 -0.04774 -0.12610 0.00000 -0.12629 2.74498 R21 2.84531 -0.01766 -0.09210 0.00000 -0.09190 2.75341 R22 2.02573 0.01111 0.01826 0.00000 0.01826 2.04400 R23 2.76525 -0.03732 -0.08327 0.00000 -0.08319 2.68205 R24 2.02573 0.01111 0.01826 0.00000 0.01826 2.04400 R25 2.76524 -0.03732 -0.08327 0.00000 -0.08319 2.68205 A1 2.05755 -0.00161 -0.00274 0.00000 -0.00271 2.05484 A2 2.01303 -0.00242 -0.00221 0.00000 -0.00221 2.01082 A3 1.76162 0.00289 -0.00110 0.00000 -0.00114 1.76048 A4 2.04391 0.00082 0.00572 0.00000 0.00568 2.04959 A5 1.77733 0.00047 0.00715 0.00000 0.00714 1.78447 A6 1.72025 0.00201 -0.00758 0.00000 -0.00751 1.71274 A7 2.11339 0.00016 -0.00454 0.00000 -0.00452 2.10887 A8 2.03979 -0.00140 0.00093 0.00000 0.00094 2.04073 A9 2.10525 0.00102 0.00075 0.00000 0.00078 2.10603 A10 2.10525 0.00102 0.00075 0.00000 0.00078 2.10603 A11 2.03979 -0.00140 0.00093 0.00000 0.00094 2.04073 A12 2.11339 0.00016 -0.00454 0.00000 -0.00452 2.10887 A13 2.05755 -0.00161 -0.00274 0.00000 -0.00271 2.05484 A14 2.04391 0.00082 0.00572 0.00000 0.00568 2.04959 A15 1.77733 0.00047 0.00715 0.00000 0.00714 1.78447 A16 2.01303 -0.00242 -0.00221 0.00000 -0.00221 2.01082 A17 1.76162 0.00289 -0.00110 0.00000 -0.00114 1.76048 A18 1.72025 0.00201 -0.00759 0.00000 -0.00751 1.71275 A19 1.92234 -0.00018 -0.00853 0.00000 -0.00856 1.91379 A20 1.89901 0.00164 0.00593 0.00000 0.00592 1.90493 A21 1.95117 -0.00312 -0.00627 0.00000 -0.00625 1.94492 A22 1.84598 -0.00107 -0.00229 0.00000 -0.00228 1.84370 A23 1.92688 0.00058 0.01177 0.00000 0.01180 1.93868 A24 1.91532 0.00232 -0.00038 0.00000 -0.00041 1.91492 A25 1.95117 -0.00312 -0.00627 0.00000 -0.00625 1.94492 A26 1.92234 -0.00018 -0.00852 0.00000 -0.00856 1.91379 A27 1.89901 0.00164 0.00593 0.00000 0.00592 1.90493 A28 1.92688 0.00058 0.01177 0.00000 0.01179 1.93868 A29 1.91532 0.00232 -0.00038 0.00000 -0.00041 1.91491 A30 1.84598 -0.00107 -0.00229 0.00000 -0.00228 1.84370 A31 1.97237 0.00095 -0.05942 0.00000 -0.05946 1.91291 A32 1.89956 -0.00355 0.01210 0.00000 0.01232 1.91188 A33 1.89956 -0.00355 0.01210 0.00000 0.01232 1.91188 A34 1.91004 -0.00104 0.01347 0.00000 0.01370 1.92374 A35 1.91004 -0.00104 0.01347 0.00000 0.01370 1.92374 A36 1.86944 0.00870 0.01011 0.00000 0.00997 1.87940 A37 1.88246 0.00284 -0.00050 0.00000 -0.00052 1.88194 A38 1.65594 0.00495 -0.00243 0.00000 -0.00234 1.65360 A39 1.88539 0.00177 0.01097 0.00000 0.01089 1.89627 A40 2.14682 -0.00341 -0.01132 0.00000 -0.01136 2.13546 A41 1.89737 -0.00389 -0.00834 0.00000 -0.00820 1.88917 A42 1.96487 0.00014 0.01492 0.00000 0.01489 1.97976 A43 1.88246 0.00284 -0.00050 0.00000 -0.00052 1.88193 A44 1.65593 0.00495 -0.00243 0.00000 -0.00234 1.65359 A45 1.88539 0.00177 0.01097 0.00000 0.01089 1.89627 A46 2.14683 -0.00341 -0.01132 0.00000 -0.01136 2.13547 A47 1.89737 -0.00389 -0.00834 0.00000 -0.00820 1.88917 A48 1.96488 0.00014 0.01492 0.00000 0.01489 1.97977 A49 1.87431 -0.00068 0.00328 0.00000 0.00320 1.87751 A50 1.87431 -0.00068 0.00328 0.00000 0.00320 1.87751 D1 -0.09720 -0.00094 -0.00993 0.00000 -0.00994 -0.10713 D2 -3.00297 -0.00001 0.00267 0.00000 0.00265 -3.00032 D3 -2.62048 0.00513 -0.01042 0.00000 -0.01041 -2.63089 D4 0.75693 0.00606 0.00218 0.00000 0.00217 0.75910 D5 1.81004 0.00218 -0.00785 0.00000 -0.00789 1.80215 D6 -1.09574 0.00311 0.00474 0.00000 0.00469 -1.09104 D7 3.02388 0.00051 0.00036 0.00000 0.00038 3.02426 D8 0.87484 0.00208 -0.00430 0.00000 -0.00430 0.87054 D9 -1.14117 0.00253 -0.00017 0.00000 -0.00017 -1.14134 D10 -0.72042 -0.00516 0.00056 0.00000 0.00057 -0.71984 D11 -2.86946 -0.00359 -0.00411 0.00000 -0.00410 -2.87356 D12 1.39772 -0.00314 0.00002 0.00000 0.00002 1.39775 D13 1.16562 -0.00317 0.00629 0.00000 0.00634 1.17196 D14 -0.98342 -0.00160 0.00162 0.00000 0.00166 -0.98176 D15 -2.99942 -0.00115 0.00575 0.00000 0.00579 -2.99364 D16 3.11134 -0.00047 -0.00544 0.00000 -0.00540 3.10594 D17 -0.95524 -0.00094 -0.01923 0.00000 -0.01922 -0.97447 D18 1.06338 0.00165 -0.00116 0.00000 -0.00124 1.06214 D19 0.98522 0.00004 -0.00463 0.00000 -0.00461 0.98061 D20 -3.08137 -0.00042 -0.01841 0.00000 -0.01843 -3.09980 D21 -1.06274 0.00217 -0.00035 0.00000 -0.00045 -1.06319 D22 -1.11190 -0.00163 -0.01028 0.00000 -0.01026 -1.12215 D23 1.10470 -0.00210 -0.02406 0.00000 -0.02408 1.08063 D24 3.12333 0.00050 -0.00599 0.00000 -0.00609 3.11723 D25 2.90694 -0.00105 -0.01336 0.00000 -0.01333 2.89362 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.90694 0.00105 0.01336 0.00000 0.01333 -2.89361 D29 3.00298 0.00001 -0.00267 0.00000 -0.00265 3.00032 D30 -0.75694 -0.00606 -0.00218 0.00000 -0.00218 -0.75912 D31 1.09574 -0.00311 -0.00475 0.00000 -0.00469 1.09104 D32 0.09721 0.00094 0.00993 0.00000 0.00994 0.10714 D33 2.62047 -0.00513 0.01042 0.00000 0.01041 2.63089 D34 -1.81003 -0.00218 0.00785 0.00000 0.00789 -1.80214 D35 2.86946 0.00359 0.00411 0.00000 0.00410 2.87356 D36 -1.39772 0.00314 -0.00002 0.00000 -0.00002 -1.39774 D37 0.72042 0.00516 -0.00056 0.00000 -0.00057 0.71985 D38 -0.87485 -0.00208 0.00430 0.00000 0.00430 -0.87055 D39 1.14116 -0.00253 0.00017 0.00000 0.00017 1.14133 D40 -3.02389 -0.00051 -0.00036 0.00000 -0.00038 -3.02426 D41 0.98341 0.00160 -0.00162 0.00000 -0.00166 0.98175 D42 2.99942 0.00115 -0.00575 0.00000 -0.00579 2.99363 D43 -1.16563 0.00317 -0.00629 0.00000 -0.00634 -1.17196 D44 -0.98522 -0.00004 0.00463 0.00000 0.00461 -0.98061 D45 3.08137 0.00042 0.01841 0.00000 0.01843 3.09980 D46 1.06274 -0.00217 0.00035 0.00000 0.00045 1.06319 D47 -3.11135 0.00047 0.00544 0.00000 0.00540 -3.10594 D48 0.95524 0.00094 0.01923 0.00000 0.01922 0.97446 D49 -1.06339 -0.00165 0.00116 0.00000 0.00124 -1.06214 D50 1.11190 0.00163 0.01028 0.00000 0.01025 1.12215 D51 -1.10470 0.00210 0.02406 0.00000 0.02408 -1.08063 D52 -3.12333 -0.00050 0.00599 0.00000 0.00609 -3.11723 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.14646 -0.00201 -0.00702 0.00000 -0.00698 2.13948 D55 -2.10868 -0.00160 -0.00311 0.00000 -0.00309 -2.11176 D56 -2.14647 0.00201 0.00702 0.00000 0.00698 -2.13948 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02804 0.00041 0.00392 0.00000 0.00390 2.03194 D59 2.10867 0.00160 0.00311 0.00000 0.00309 2.11176 D60 -2.02804 -0.00041 -0.00391 0.00000 -0.00390 -2.03194 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.19254 0.00178 0.02801 0.00000 0.02786 2.22040 D63 -1.92748 -0.00005 -0.02933 0.00000 -0.02918 -1.95666 D64 0.14154 0.00309 0.00093 0.00000 0.00089 0.14243 D65 -2.19254 -0.00178 -0.02801 0.00000 -0.02786 -2.22041 D66 1.92748 0.00005 0.02933 0.00000 0.02918 1.95666 D67 -0.14154 -0.00309 -0.00093 0.00000 -0.00089 -0.14244 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.89206 -0.00687 0.00970 0.00000 0.00970 -1.88236 D70 2.04019 0.00156 0.00823 0.00000 0.00821 2.04840 D71 1.89207 0.00687 -0.00970 0.00000 -0.00970 1.88238 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.35092 0.00843 -0.00147 0.00000 -0.00149 -2.35241 D74 -2.04019 -0.00156 -0.00823 0.00000 -0.00821 -2.04840 D75 2.35093 -0.00843 0.00147 0.00000 0.00149 2.35242 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.94973 -0.00096 -0.00108 0.00000 -0.00114 -1.95087 D78 0.08860 0.00129 -0.00028 0.00000 -0.00029 0.08831 D79 2.52837 -0.00769 -0.01076 0.00000 -0.01066 2.51771 D80 1.94972 0.00096 0.00108 0.00000 0.00114 1.95086 D81 -0.08859 -0.00129 0.00028 0.00000 0.00029 -0.08830 D82 -2.52838 0.00769 0.01076 0.00000 0.01066 -2.51772 Item Value Threshold Converged? Maximum Force 0.047738 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.116276 0.001800 NO RMS Displacement 0.031420 0.001200 NO Predicted change in Energy=-4.105804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407355 0.686159 -0.028542 2 1 0 -0.536388 -0.395269 -0.075407 3 6 0 -0.665560 1.333213 1.219057 4 1 0 -1.073527 0.779393 2.059203 5 6 0 -0.665566 2.707587 1.219066 6 1 0 -1.073537 3.261392 2.059219 7 6 0 -0.407373 3.354656 -0.028528 8 1 0 -0.536412 4.436086 -0.075378 9 6 0 0.721559 2.797546 -0.888257 10 1 0 0.637041 3.194474 -1.914605 11 1 0 1.691846 3.171838 -0.501853 12 6 0 0.721568 1.243294 -0.888266 13 1 0 0.637055 0.846376 -1.914619 14 1 0 1.691860 0.869010 -0.501867 15 6 0 -3.839625 2.020399 -0.047642 16 6 0 -1.929343 2.748934 -1.138209 17 6 0 -1.929342 1.291895 -1.138225 18 1 0 -4.868315 2.020400 -0.437016 19 1 0 -1.643289 3.327761 -2.006005 20 1 0 -1.643276 0.713080 -2.006025 21 1 0 -3.861336 2.020387 1.052477 22 8 0 -3.135257 0.847616 -0.535947 23 8 0 -3.135263 3.193195 -0.535925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090107 0.000000 3 C 1.428933 2.163324 0.000000 4 H 2.193435 2.494977 1.085817 0.000000 5 C 2.389428 3.364530 1.374374 2.142474 0.000000 6 H 3.381475 4.268059 2.142474 2.481999 1.085817 7 C 2.668497 3.752437 2.389428 3.381474 1.428934 8 H 3.752439 4.831354 3.364529 4.268059 2.163324 9 C 2.543916 3.526644 2.917044 3.997849 2.524484 10 H 3.307513 4.200695 3.870517 4.954777 3.428372 11 H 3.287745 4.227426 3.449556 4.464313 2.955415 12 C 1.524465 2.219928 2.524484 3.482118 2.917043 13 H 2.161885 2.510249 3.428373 4.326874 3.870517 14 H 2.159670 2.597183 2.955418 3.770210 3.449556 15 C 3.682531 4.092383 3.485891 3.691908 3.485889 16 C 2.793358 3.599429 3.026238 3.851618 2.674993 17 C 1.978575 2.432370 2.675001 3.349422 3.026241 18 H 4.674100 4.973109 4.569240 4.708675 4.569238 19 H 3.523628 4.337440 3.916018 4.831638 3.426607 20 H 2.332095 2.486146 3.426608 4.105495 3.916016 21 H 3.857299 4.261784 3.273063 3.213323 3.273064 22 O 2.779385 2.917359 3.068427 3.315146 3.555128 23 O 3.739539 4.454582 3.555127 4.100230 3.068422 6 7 8 9 10 6 H 0.000000 7 C 2.193436 0.000000 8 H 2.494977 1.090108 0.000000 9 C 3.482117 1.524465 2.219927 0.000000 10 H 4.326874 2.161885 2.510249 1.103669 0.000000 11 H 3.770206 2.159671 2.597178 1.109441 1.763234 12 C 3.997849 2.543916 3.526644 1.554251 2.206268 13 H 4.954777 3.307512 4.200696 2.206268 2.348098 14 H 4.464312 3.287745 4.227425 2.193179 2.918263 15 C 3.691905 3.682521 4.092374 4.702658 4.990445 16 C 3.349413 1.978556 2.432355 2.663104 2.718019 17 C 3.851620 2.793350 3.599422 3.058880 3.287689 18 H 4.708672 4.674089 4.973098 5.661649 5.819851 19 H 4.105492 2.332086 2.486138 2.668894 2.286050 20 H 4.831636 3.523617 4.337432 3.344674 3.371279 21 H 3.213323 3.857293 4.261781 5.037197 5.515202 22 O 4.100231 3.739529 4.454575 4.336056 4.651739 23 O 3.315137 2.779372 2.917346 3.893039 4.016347 11 12 13 14 15 11 H 0.000000 12 C 2.193179 0.000000 13 H 2.918264 1.103669 0.000000 14 H 2.302829 1.109441 1.763233 0.000000 15 C 5.668270 4.702661 4.990450 5.668275 0.000000 16 C 3.700920 3.058881 3.287695 4.129426 2.317170 17 C 4.129426 2.663113 2.718027 3.700931 2.317168 18 H 6.660760 5.661653 5.819858 6.660766 1.099916 19 H 3.661954 3.344681 3.371289 4.408073 3.219980 20 H 4.408068 2.668895 2.286052 3.661958 3.219983 21 H 5.880443 5.037199 5.515205 5.880446 1.100333 22 O 5.357620 3.893044 4.016351 4.827285 1.452583 23 O 4.827276 4.336059 4.651746 5.357623 1.452582 16 17 18 19 20 16 C 0.000000 17 C 1.457039 0.000000 18 H 3.108052 3.108050 0.000000 19 H 1.081636 2.231506 3.817291 0.000000 20 H 2.231511 1.081636 3.817296 2.614681 0.000000 21 H 3.010396 3.010395 1.797942 3.997908 3.997909 22 O 2.330657 1.419279 2.094922 3.246253 2.098865 23 O 1.419281 2.330655 2.094922 2.098864 3.246258 21 22 23 21 H 0.000000 22 O 2.103729 0.000000 23 O 2.103730 2.345579 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 0.951365 -1.334250 0.241364 2 1 0 0.821726 -2.415678 0.196203 3 6 0 0.709562 -0.687189 1.492241 4 1 0 0.312660 -1.241003 2.337675 5 6 0 0.709560 0.687185 1.492242 6 1 0 0.312655 1.240997 2.337676 7 6 0 0.951352 1.334247 0.241362 8 1 0 0.821711 2.415676 0.196205 9 6 0 2.068898 0.777129 -0.633111 10 1 0 1.970914 1.174052 -1.658263 11 1 0 3.044175 1.151422 -0.259481 12 6 0 2.068905 -0.777122 -0.633111 13 1 0 1.970923 -1.174046 -1.658263 14 1 0 3.044185 -1.151406 -0.259482 15 6 0 -2.480857 -0.000003 0.267319 16 6 0 -0.585057 0.728522 -0.848238 17 6 0 -0.585059 -0.728518 -0.848246 18 1 0 -3.514571 -0.000003 -0.108516 19 1 0 -0.310420 1.307343 -1.719717 20 1 0 -0.310412 -1.307338 -1.719723 21 1 0 -2.488124 -0.000009 1.367628 22 8 0 -1.782964 -1.172791 -0.230185 23 8 0 -1.782965 1.172788 -0.230175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9611579 1.0618405 0.9787382 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3609162029 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.009617 0.000000 Ang= -1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000000 -0.013024 0.000000 Ang= 1.49 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.530620865 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0100 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 -0.029726479 0.008035470 -0.031226111 2 1 0.002976915 0.000251092 0.001863610 3 6 -0.002193209 0.014263139 0.010151773 4 1 0.002466710 -0.001064096 0.001066199 5 6 -0.002193471 -0.014263438 0.010151580 6 1 0.002466654 0.001064140 0.001066257 7 6 -0.029726376 -0.008034631 -0.031226297 8 1 0.002976992 -0.000251449 0.001863648 9 6 0.010561185 0.005687693 0.002003863 10 1 0.000356003 -0.001467669 0.003769045 11 1 -0.006597694 -0.002843937 -0.002662896 12 6 0.010561367 -0.005687634 0.002003872 13 1 0.000355912 0.001467635 0.003769145 14 1 -0.006597715 0.002843854 -0.002662886 15 6 0.015336227 0.000000250 -0.010133648 16 6 0.018283798 0.018865070 0.032351117 17 6 0.018284164 -0.018865895 0.032351360 18 1 0.002695867 0.000000031 -0.001578783 19 1 -0.006458932 -0.001426498 -0.008083241 20 1 -0.006459185 0.001426849 -0.008083186 21 1 0.002755854 0.000000068 -0.002934625 22 8 -0.000062302 0.022064466 -0.001909872 23 8 -0.000062287 -0.022064510 -0.001909926 ------------------------------------------------------------------- Cartesian Forces: Max 0.032351360 RMS 0.012034718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027760950 RMS 0.004824179 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00576 0.01118 0.01180 0.02112 Eigenvalues --- 0.02154 0.02324 0.02516 0.03266 0.03869 Eigenvalues --- 0.03903 0.03908 0.04616 0.04743 0.04989 Eigenvalues --- 0.05134 0.05731 0.06458 0.06498 0.06883 Eigenvalues --- 0.06982 0.07082 0.08087 0.08139 0.08270 Eigenvalues --- 0.08287 0.08472 0.09637 0.09816 0.10234 Eigenvalues --- 0.10928 0.11683 0.11995 0.12810 0.13015 Eigenvalues --- 0.15065 0.15593 0.16846 0.19834 0.20303 Eigenvalues --- 0.25428 0.28670 0.30934 0.31170 0.32464 Eigenvalues --- 0.32737 0.33060 0.33197 0.33961 0.34673 Eigenvalues --- 0.34903 0.35001 0.35277 0.35279 0.36645 Eigenvalues --- 0.36701 0.36824 0.37557 0.41472 0.41642 Eigenvalues --- 0.41910 0.44636 0.48943 RFO step: Lambda=-3.74631831D-02 EMin= 1.22519399D-04 Quartic linear search produced a step of -0.00165. Iteration 1 RMS(Cart)= 0.04109358 RMS(Int)= 0.02937640 Iteration 2 RMS(Cart)= 0.03783428 RMS(Int)= 0.00645174 Iteration 3 RMS(Cart)= 0.01005821 RMS(Int)= 0.00199057 Iteration 4 RMS(Cart)= 0.00001501 RMS(Int)= 0.00199053 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 -0.00068 -0.00001 0.00351 0.00350 2.06351 R2 2.70029 0.01049 -0.00002 0.08984 0.09026 2.79055 R3 2.88082 0.00054 0.00000 0.01684 0.01679 2.89761 R4 3.73896 -0.02776 0.00017 -0.46058 -0.46068 3.27829 R5 2.05190 0.00044 0.00000 0.00016 0.00016 2.05206 R6 2.59719 -0.01156 0.00000 -0.06663 -0.06564 2.53155 R7 2.05190 0.00044 0.00000 0.00016 0.00016 2.05206 R8 2.70029 0.01049 -0.00002 0.08984 0.09026 2.79055 R9 2.06000 -0.00068 -0.00001 0.00351 0.00351 2.06351 R10 2.88082 0.00054 0.00000 0.01684 0.01679 2.89762 R11 3.73893 -0.02776 0.00017 -0.46058 -0.46067 3.27826 R12 2.08563 -0.00406 -0.00004 0.00243 0.00240 2.08803 R13 2.09654 -0.00766 -0.00007 0.00256 0.00249 2.09903 R14 2.93711 -0.00109 0.00003 -0.00392 -0.00403 2.93308 R15 2.08563 -0.00406 -0.00004 0.00243 0.00240 2.08803 R16 2.09654 -0.00766 -0.00007 0.00256 0.00249 2.09903 R17 2.07854 -0.00196 -0.00001 0.00934 0.00934 2.08788 R18 2.07933 -0.00299 -0.00002 0.01380 0.01377 2.09310 R19 2.74498 -0.01845 -0.00015 -0.00056 -0.00223 2.74275 R20 2.74498 -0.01845 -0.00015 -0.00056 -0.00223 2.74275 R21 2.75341 0.00147 -0.00011 0.15014 0.15105 2.90446 R22 2.04400 0.00401 0.00002 0.01386 0.01388 2.05788 R23 2.68205 -0.01536 -0.00010 0.01302 0.01346 2.69551 R24 2.04400 0.00401 0.00002 0.01386 0.01388 2.05788 R25 2.68205 -0.01536 -0.00010 0.01302 0.01346 2.69551 A1 2.05484 -0.00084 0.00000 -0.02406 -0.02649 2.02835 A2 2.01082 -0.00082 0.00000 -0.01565 -0.01867 1.99215 A3 1.76048 0.00174 0.00000 0.03764 0.03794 1.79842 A4 2.04959 -0.00034 0.00001 -0.03388 -0.03730 2.01229 A5 1.78447 0.00010 0.00001 0.04195 0.04266 1.82713 A6 1.71274 0.00153 -0.00001 0.04338 0.04461 1.75735 A7 2.10887 0.00011 -0.00001 0.00017 0.00054 2.10941 A8 2.04073 -0.00079 0.00000 -0.01841 -0.01933 2.02140 A9 2.10603 0.00071 0.00000 0.01410 0.01451 2.12054 A10 2.10603 0.00071 0.00000 0.01410 0.01451 2.12054 A11 2.04073 -0.00079 0.00000 -0.01841 -0.01933 2.02140 A12 2.10887 0.00011 -0.00001 0.00017 0.00054 2.10941 A13 2.05484 -0.00084 0.00000 -0.02406 -0.02649 2.02835 A14 2.04959 -0.00034 0.00001 -0.03388 -0.03730 2.01228 A15 1.78447 0.00010 0.00001 0.04195 0.04266 1.82713 A16 2.01082 -0.00082 0.00000 -0.01565 -0.01867 1.99215 A17 1.76048 0.00174 0.00000 0.03764 0.03794 1.79842 A18 1.71275 0.00153 -0.00001 0.04338 0.04461 1.75735 A19 1.91379 0.00035 -0.00001 -0.01180 -0.01165 1.90214 A20 1.90493 0.00041 0.00001 0.01537 0.01575 1.92068 A21 1.94492 -0.00096 -0.00001 -0.01534 -0.01641 1.92851 A22 1.84370 -0.00014 0.00000 0.00613 0.00602 1.84972 A23 1.93868 -0.00058 0.00001 -0.00103 -0.00082 1.93785 A24 1.91492 0.00098 0.00000 0.00826 0.00845 1.92336 A25 1.94492 -0.00096 -0.00001 -0.01534 -0.01641 1.92851 A26 1.91379 0.00035 -0.00001 -0.01180 -0.01165 1.90214 A27 1.90493 0.00041 0.00001 0.01537 0.01575 1.92068 A28 1.93868 -0.00058 0.00001 -0.00103 -0.00083 1.93785 A29 1.91491 0.00098 0.00000 0.00826 0.00845 1.92336 A30 1.84370 -0.00014 0.00000 0.00613 0.00602 1.84972 A31 1.91291 0.00261 -0.00007 -0.05973 -0.05976 1.85315 A32 1.91188 -0.00252 0.00001 0.00527 0.00550 1.91737 A33 1.91188 -0.00252 0.00001 0.00527 0.00550 1.91737 A34 1.92374 -0.00109 0.00002 0.01891 0.01882 1.94256 A35 1.92374 -0.00109 0.00002 0.01891 0.01882 1.94256 A36 1.87940 0.00457 0.00001 0.01285 0.01142 1.89083 A37 1.88194 0.00136 0.00000 0.00814 0.00810 1.89004 A38 1.65360 0.00330 0.00000 0.10628 0.10799 1.76158 A39 1.89627 0.00174 0.00001 0.06901 0.06780 1.96407 A40 2.13546 -0.00215 -0.00001 -0.11928 -0.12203 2.01343 A41 1.88917 -0.00280 -0.00001 -0.02716 -0.02813 1.86104 A42 1.97976 0.00017 0.00002 0.00755 -0.00596 1.97380 A43 1.88193 0.00136 0.00000 0.00814 0.00809 1.89003 A44 1.65359 0.00330 0.00000 0.10628 0.10799 1.76158 A45 1.89627 0.00174 0.00001 0.06901 0.06780 1.96407 A46 2.13547 -0.00215 -0.00001 -0.11928 -0.12203 2.01343 A47 1.88917 -0.00280 -0.00001 -0.02716 -0.02813 1.86104 A48 1.97977 0.00017 0.00002 0.00755 -0.00596 1.97381 A49 1.87751 0.00038 0.00000 0.01837 0.01984 1.89735 A50 1.87751 0.00038 0.00000 0.01837 0.01984 1.89735 D1 -0.10713 -0.00022 -0.00001 -0.04882 -0.04811 -0.15524 D2 -3.00032 -0.00047 0.00000 -0.03249 -0.03201 -3.03233 D3 -2.63089 0.00334 -0.00001 0.07716 0.07630 -2.55459 D4 0.75910 0.00309 0.00000 0.09350 0.09240 0.85150 D5 1.80215 0.00159 -0.00001 0.01308 0.01305 1.81520 D6 -1.09104 0.00134 0.00001 0.02942 0.02915 -1.06189 D7 3.02426 0.00061 0.00000 0.03626 0.03615 3.06040 D8 0.87054 0.00176 -0.00001 0.05643 0.05604 0.92658 D9 -1.14134 0.00149 0.00000 0.04702 0.04656 -1.09478 D10 -0.71984 -0.00287 0.00000 -0.08932 -0.08822 -0.80806 D11 -2.87356 -0.00173 -0.00001 -0.06915 -0.06833 -2.94189 D12 1.39775 -0.00199 0.00000 -0.07855 -0.07780 1.31994 D13 1.17196 -0.00196 0.00001 -0.02530 -0.02528 1.14667 D14 -0.98176 -0.00081 0.00000 -0.00513 -0.00539 -0.98715 D15 -2.99364 -0.00108 0.00001 -0.01454 -0.01487 -3.00851 D16 3.10594 -0.00002 -0.00001 -0.00190 -0.00173 3.10421 D17 -0.97447 -0.00041 -0.00002 -0.08196 -0.08300 -1.05747 D18 1.06214 0.00162 0.00000 -0.01105 -0.01063 1.05151 D19 0.98061 0.00021 -0.00001 -0.00499 -0.00518 0.97543 D20 -3.09980 -0.00019 -0.00002 -0.08505 -0.08646 3.09693 D21 -1.06319 0.00184 0.00000 -0.01414 -0.01408 -1.07727 D22 -1.12215 0.00003 -0.00001 0.00420 0.00435 -1.11780 D23 1.08063 -0.00037 -0.00003 -0.07586 -0.07692 1.00370 D24 3.11723 0.00166 -0.00001 -0.00495 -0.00455 3.11269 D25 2.89362 0.00016 -0.00002 -0.01840 -0.01836 2.87526 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89361 -0.00016 0.00002 0.01840 0.01836 -2.87525 D29 3.00032 0.00047 0.00000 0.03249 0.03201 3.03233 D30 -0.75912 -0.00309 0.00000 -0.09349 -0.09240 -0.85151 D31 1.09104 -0.00134 -0.00001 -0.02942 -0.02915 1.06189 D32 0.10714 0.00022 0.00001 0.04882 0.04811 0.15525 D33 2.63089 -0.00334 0.00001 -0.07716 -0.07630 2.55459 D34 -1.80214 -0.00159 0.00001 -0.01308 -0.01305 -1.81519 D35 2.87356 0.00173 0.00001 0.06915 0.06833 2.94189 D36 -1.39774 0.00199 0.00000 0.07855 0.07780 -1.31994 D37 0.71985 0.00287 0.00000 0.08932 0.08822 0.80806 D38 -0.87055 -0.00176 0.00001 -0.05642 -0.05603 -0.92658 D39 1.14133 -0.00149 0.00000 -0.04702 -0.04656 1.09478 D40 -3.02426 -0.00061 0.00000 -0.03625 -0.03614 -3.06041 D41 0.98175 0.00081 0.00000 0.00514 0.00540 0.98715 D42 2.99363 0.00108 -0.00001 0.01454 0.01487 3.00851 D43 -1.17196 0.00196 -0.00001 0.02531 0.02529 -1.14668 D44 -0.98061 -0.00021 0.00001 0.00499 0.00518 -0.97543 D45 3.09980 0.00019 0.00002 0.08505 0.08646 -3.09693 D46 1.06319 -0.00184 0.00000 0.01414 0.01408 1.07727 D47 -3.10594 0.00002 0.00001 0.00190 0.00173 -3.10422 D48 0.97446 0.00041 0.00002 0.08195 0.08300 1.05747 D49 -1.06214 -0.00162 0.00000 0.01105 0.01063 -1.05152 D50 1.12215 -0.00003 0.00001 -0.00420 -0.00435 1.11780 D51 -1.08063 0.00037 0.00003 0.07586 0.07692 -1.00371 D52 -3.11723 -0.00166 0.00001 0.00495 0.00455 -3.11269 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13948 -0.00064 -0.00001 -0.02678 -0.02675 2.11273 D55 -2.11176 -0.00055 0.00000 -0.01486 -0.01466 -2.12642 D56 -2.13948 0.00064 0.00001 0.02678 0.02675 -2.11273 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03194 0.00009 0.00000 0.01193 0.01209 2.04403 D59 2.11176 0.00055 0.00000 0.01486 0.01466 2.12642 D60 -2.03194 -0.00009 0.00000 -0.01193 -0.01209 -2.04403 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.22040 0.00009 0.00003 0.04653 0.04647 2.26687 D63 -1.95666 0.00103 -0.00004 -0.01214 -0.01225 -1.96891 D64 0.14243 0.00187 0.00000 0.02975 0.02985 0.17228 D65 -2.22041 -0.00009 -0.00003 -0.04653 -0.04647 -2.26687 D66 1.95666 -0.00103 0.00004 0.01215 0.01226 1.96891 D67 -0.14244 -0.00187 0.00000 -0.02975 -0.02985 -0.17228 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.88236 -0.00418 0.00001 -0.08000 -0.07574 -1.95810 D70 2.04840 0.00130 0.00001 0.07134 0.06919 2.11759 D71 1.88238 0.00418 -0.00001 0.07999 0.07574 1.95811 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 -2.35241 0.00548 0.00000 0.15134 0.14493 -2.20748 D74 -2.04840 -0.00130 -0.00001 -0.07134 -0.06919 -2.11759 D75 2.35242 -0.00548 0.00000 -0.15134 -0.14493 2.20749 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.95087 -0.00024 0.00000 -0.01533 -0.01398 -1.96485 D78 0.08831 0.00080 0.00000 0.01679 0.01663 0.10493 D79 2.51771 -0.00514 -0.00001 -0.18093 -0.18177 2.33594 D80 1.95086 0.00024 0.00000 0.01533 0.01398 1.96484 D81 -0.08830 -0.00080 0.00000 -0.01680 -0.01663 -0.10493 D82 -2.51772 0.00514 0.00001 0.18094 0.18177 -2.33595 Item Value Threshold Converged? Maximum Force 0.027761 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.197454 0.001800 NO RMS Displacement 0.050014 0.001200 NO Predicted change in Energy=-3.410274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486875 0.707473 -0.085508 2 1 0 -0.591018 -0.379203 -0.111356 3 6 0 -0.683683 1.350581 1.229145 4 1 0 -1.056940 0.783226 2.076479 5 6 0 -0.683688 2.690220 1.229153 6 1 0 -1.056950 3.257561 2.076494 7 6 0 -0.486892 3.333344 -0.085494 8 1 0 -0.591040 4.420021 -0.111326 9 6 0 0.690729 2.796480 -0.907781 10 1 0 0.621037 3.193015 -1.936756 11 1 0 1.648578 3.180037 -0.496453 12 6 0 0.690737 1.244360 -0.907790 13 1 0 0.621050 0.847837 -1.936770 14 1 0 1.648592 0.860809 -0.496468 15 6 0 -3.797625 2.020399 -0.052687 16 6 0 -1.824856 2.788900 -1.046167 17 6 0 -1.824854 1.251926 -1.046183 18 1 0 -4.823589 2.020400 -0.462697 19 1 0 -1.595353 3.255340 -2.003059 20 1 0 -1.595343 0.785500 -2.003080 21 1 0 -3.905817 2.020386 1.049639 22 8 0 -3.083014 0.843697 -0.512328 23 8 0 -3.083019 3.197112 -0.512305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091961 0.000000 3 C 1.476696 2.190361 0.000000 4 H 2.237163 2.520902 1.085904 0.000000 5 C 2.387122 3.350658 1.339639 2.119883 0.000000 6 H 3.391487 4.269641 2.119883 2.474335 1.085904 7 C 2.625871 3.714097 2.387122 3.391487 1.476697 8 H 3.714099 4.799225 3.350659 4.269641 2.190361 9 C 2.535120 3.515983 2.923369 4.001668 2.542990 10 H 3.291277 4.190693 3.888416 4.972800 3.460937 11 H 3.292812 4.222829 3.429875 4.436723 2.942296 12 C 1.533351 2.216565 2.542991 3.488966 2.923368 13 H 2.162029 2.511349 3.460938 4.350401 3.888416 14 H 2.180051 2.588782 2.942299 3.734431 3.429874 15 C 3.561729 4.005479 3.433421 3.684467 3.433421 16 C 2.654316 3.526061 2.923710 3.789900 2.547368 17 C 1.734795 2.248741 2.547375 3.249676 2.923715 18 H 4.546771 4.878134 4.522146 4.708042 4.522145 19 H 3.375996 4.218665 3.860879 4.800402 3.405538 20 H 2.216274 2.437996 3.405542 4.114934 3.860881 21 H 3.834248 4.253684 3.295908 3.271249 3.295910 22 O 2.634515 2.804695 3.007732 3.287941 3.492731 23 O 3.622212 4.377312 3.492726 4.078437 3.007725 6 7 8 9 10 6 H 0.000000 7 C 2.237164 0.000000 8 H 2.520902 1.091962 0.000000 9 C 3.488965 1.533352 2.216564 0.000000 10 H 4.350400 2.162029 2.511348 1.104936 0.000000 11 H 3.734428 2.180051 2.588779 1.110758 1.769316 12 C 4.001667 2.535120 3.515983 1.552121 2.204741 13 H 4.972800 3.291276 4.190693 2.204741 2.345178 14 H 4.436723 3.292813 4.222828 2.198523 2.927367 15 C 3.684465 3.561721 4.005473 4.634524 4.944625 16 C 3.249667 1.734780 2.248730 2.519399 2.634169 17 C 3.789902 2.654311 3.526057 2.955158 3.247049 18 H 4.708038 4.546762 4.878125 5.586421 5.761235 19 H 4.114928 2.216264 2.437987 2.576113 2.218258 20 H 4.800403 3.375990 4.218661 3.235714 3.273051 21 H 3.271250 3.834245 4.253684 5.055892 5.548515 22 O 4.078440 3.622207 4.377309 4.267421 4.611755 23 O 3.287931 2.634503 2.804683 3.815505 3.968515 11 12 13 14 15 11 H 0.000000 12 C 2.198524 0.000000 13 H 2.927368 1.104937 0.000000 14 H 2.319228 1.110758 1.769316 0.000000 15 C 5.585949 4.634526 4.944629 5.585953 0.000000 16 C 3.538350 2.955157 3.247052 4.010553 2.338679 17 C 4.010555 2.519406 2.634175 3.538359 2.338677 18 H 6.575321 5.586424 5.761240 6.575326 1.104857 19 H 3.577517 3.235716 3.273057 4.304274 3.190459 20 H 4.304272 2.576115 2.218260 3.577522 3.190463 21 H 5.881029 5.055892 5.548516 5.881030 1.107622 22 O 5.276998 3.815510 3.968519 4.731664 1.451401 23 O 4.731655 4.267421 4.611759 5.276998 1.451401 16 17 18 19 20 16 C 0.000000 17 C 1.536974 0.000000 18 H 3.150148 3.150146 0.000000 19 H 1.088981 2.232028 3.784084 0.000000 20 H 2.232032 1.088981 3.784089 2.469839 0.000000 21 H 3.051789 3.051787 1.769029 4.022724 4.022726 22 O 2.377343 1.426401 2.101593 3.201786 2.106868 23 O 1.426402 2.377342 2.101593 2.106867 3.201790 21 22 23 21 H 0.000000 22 O 2.121636 0.000000 23 O 2.121638 2.353415 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 0.857150 -1.312936 0.202643 2 1 0 0.753396 -2.399613 0.175275 3 6 0 0.641036 -0.669818 1.514255 4 1 0 0.255359 -1.237165 2.356014 5 6 0 0.641035 0.669821 1.514253 6 1 0 0.255356 1.237170 2.356009 7 6 0 0.857141 1.312935 0.202636 8 1 0 0.753387 2.399612 0.175267 9 6 0 2.046723 0.776061 -0.602243 10 1 0 1.992169 1.172588 -1.632134 11 1 0 2.998422 1.159619 -0.176879 12 6 0 2.046726 -0.776060 -0.602240 13 1 0 1.992175 -1.172590 -1.632130 14 1 0 2.998429 -1.159610 -0.176876 15 6 0 -2.453721 -0.000001 0.186772 16 6 0 -0.466555 0.768487 -0.777601 17 6 0 -0.466557 -0.768487 -0.777605 18 1 0 -3.473545 0.000000 -0.238279 19 1 0 -0.223007 1.234918 -1.731019 20 1 0 -0.223003 -1.234921 -1.731020 21 1 0 -2.578108 -0.000005 1.287387 22 8 0 -1.732432 -1.176708 -0.262304 23 8 0 -1.732431 1.176707 -0.262299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869034 1.1132288 1.0184193 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.4831453086 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= 225 RedAO= T EigKep= 9.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000001 0.012765 0.000000 Ang= 1.46 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=329173426. 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) = -500.571594844 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0101 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 -0.040489327 0.010897369 -0.030587957 2 1 0.005586373 -0.000136458 0.003865151 3 6 -0.003159731 -0.004520137 0.004432381 4 1 0.005223876 -0.001851889 0.001462362 5 6 -0.003160426 0.004520004 0.004432272 6 1 0.005223870 0.001851976 0.001462466 7 6 -0.040487690 -0.010896353 -0.030586985 8 1 0.005586451 0.000135952 0.003865257 9 6 0.014693644 0.007501766 0.003425334 10 1 0.000919474 -0.001905291 0.004843499 11 1 -0.008202688 -0.003320785 -0.003194532 12 6 0.014694125 -0.007501566 0.003425313 13 1 0.000919318 0.001905196 0.004843649 14 1 -0.008202747 0.003320655 -0.003194516 15 6 0.009476877 0.000000129 -0.007557391 16 6 0.024759923 0.003397925 0.030637568 17 6 0.024761591 -0.003399014 0.030639386 18 1 0.006553840 0.000000098 -0.004758642 19 1 -0.010655300 0.000277353 -0.006248997 20 1 -0.010655426 -0.000277056 -0.006248858 21 1 0.008987034 0.000000164 -0.004996909 22 8 -0.001186393 0.021476125 0.000020078 23 8 -0.001186668 -0.021476162 0.000020071 ------------------------------------------------------------------- Cartesian Forces: Max 0.040489327 RMS 0.012695882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029555815 RMS 0.005316352 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.10D-02 DEPred=-3.41D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 1.4270D+00 2.7282D+00 Trust test= 1.20D+00 RLast= 9.09D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00587 0.00703 0.01225 0.01339 Eigenvalues --- 0.02159 0.02176 0.02427 0.02539 0.03325 Eigenvalues --- 0.03993 0.04130 0.04880 0.04992 0.05273 Eigenvalues --- 0.05275 0.05744 0.06030 0.06452 0.06609 Eigenvalues --- 0.06913 0.07174 0.07305 0.08035 0.08053 Eigenvalues --- 0.08064 0.08088 0.09212 0.09785 0.10716 Eigenvalues --- 0.11779 0.11845 0.12144 0.12668 0.13432 Eigenvalues --- 0.14931 0.15455 0.17225 0.18322 0.19591 Eigenvalues --- 0.23514 0.25758 0.28573 0.30988 0.32464 Eigenvalues --- 0.32628 0.33060 0.33132 0.33962 0.34602 Eigenvalues --- 0.34903 0.34963 0.35265 0.35277 0.36052 Eigenvalues --- 0.36708 0.36824 0.37430 0.40869 0.41052 Eigenvalues --- 0.41498 0.43974 1.26427 RFO step: Lambda=-2.89577506D-02 EMin= 7.04195293D-05 Quartic linear search produced a step of 0.84278. Iteration 1 RMS(Cart)= 0.06671581 RMS(Int)= 0.05027009 Iteration 2 RMS(Cart)= 0.03912970 RMS(Int)= 0.02655055 Iteration 3 RMS(Cart)= 0.03768763 RMS(Int)= 0.00410031 Iteration 4 RMS(Cart)= 0.00560474 RMS(Int)= 0.00219712 Iteration 5 RMS(Cart)= 0.00000749 RMS(Int)= 0.00219710 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06351 -0.00049 0.00295 -0.00607 -0.00311 2.06040 R2 2.79055 0.00306 0.07607 0.09482 0.17023 2.96078 R3 2.89761 0.00211 0.01415 -0.00301 0.01063 2.90824 R4 3.27829 -0.02956 -0.38825 -0.26219 -0.64941 2.62888 R5 2.05206 0.00031 0.00014 0.00464 0.00478 2.05684 R6 2.53155 0.00197 -0.05532 -0.08899 -0.14587 2.38568 R7 2.05206 0.00031 0.00014 0.00464 0.00478 2.05684 R8 2.79055 0.00306 0.07607 0.09482 0.17023 2.96079 R9 2.06351 -0.00049 0.00295 -0.00607 -0.00311 2.06040 R10 2.89762 0.00211 0.01415 -0.00300 0.01063 2.90825 R11 3.27826 -0.02955 -0.38824 -0.26221 -0.64942 2.62884 R12 2.08803 -0.00525 0.00202 -0.03955 -0.03754 2.05049 R13 2.09903 -0.00940 0.00210 -0.07730 -0.07520 2.02382 R14 2.93308 -0.00019 -0.00339 -0.03067 -0.03560 2.89748 R15 2.08803 -0.00525 0.00202 -0.03956 -0.03754 2.05049 R16 2.09903 -0.00940 0.00210 -0.07730 -0.07520 2.02382 R17 2.08788 -0.00432 0.00787 -0.01099 -0.00312 2.08476 R18 2.09310 -0.00585 0.01161 -0.02056 -0.00895 2.08416 R19 2.74275 -0.02132 -0.00188 -0.18203 -0.18362 2.55913 R20 2.74275 -0.02132 -0.00188 -0.18203 -0.18362 2.55913 R21 2.90446 -0.00638 0.12731 0.05869 0.18873 3.09319 R22 2.05788 0.00336 0.01170 0.03850 0.05020 2.10807 R23 2.69551 -0.01498 0.01134 -0.11615 -0.10488 2.59063 R24 2.05788 0.00336 0.01170 0.03850 0.05020 2.10807 R25 2.69551 -0.01498 0.01134 -0.11615 -0.10488 2.59062 A1 2.02835 -0.00197 -0.02232 0.03795 0.01223 2.04058 A2 1.99215 -0.00132 -0.01574 -0.01493 -0.03367 1.95848 A3 1.79842 0.00397 0.03197 -0.02538 0.00861 1.80702 A4 2.01229 -0.00112 -0.03144 0.03402 0.00127 2.01355 A5 1.82713 -0.00043 0.03595 -0.05463 -0.01830 1.80883 A6 1.75735 0.00268 0.03759 0.00036 0.03771 1.79506 A7 2.10941 0.00047 0.00045 0.00317 0.00404 2.11346 A8 2.02140 -0.00193 -0.01629 -0.00203 -0.01985 2.00155 A9 2.12054 0.00161 0.01223 0.01129 0.02372 2.14425 A10 2.12054 0.00161 0.01223 0.01129 0.02372 2.14425 A11 2.02140 -0.00193 -0.01629 -0.00203 -0.01985 2.00155 A12 2.10941 0.00047 0.00045 0.00317 0.00404 2.11346 A13 2.02835 -0.00197 -0.02232 0.03795 0.01223 2.04058 A14 2.01228 -0.00112 -0.03144 0.03402 0.00127 2.01355 A15 1.82713 -0.00043 0.03595 -0.05463 -0.01830 1.80883 A16 1.99215 -0.00132 -0.01574 -0.01493 -0.03367 1.95847 A17 1.79842 0.00397 0.03197 -0.02538 0.00861 1.80703 A18 1.75735 0.00268 0.03759 0.00036 0.03771 1.79507 A19 1.90214 0.00086 -0.00982 0.01186 0.00259 1.90472 A20 1.92068 0.00002 0.01328 -0.00057 0.01363 1.93432 A21 1.92851 -0.00117 -0.01383 0.00298 -0.01387 1.91464 A22 1.84972 -0.00025 0.00507 -0.01406 -0.00931 1.84041 A23 1.93785 -0.00158 -0.00069 -0.01404 -0.01455 1.92330 A24 1.92336 0.00216 0.00712 0.01321 0.02167 1.94503 A25 1.92851 -0.00117 -0.01383 0.00298 -0.01387 1.91464 A26 1.90214 0.00086 -0.00982 0.01185 0.00258 1.90472 A27 1.92068 0.00002 0.01328 -0.00057 0.01363 1.93432 A28 1.93785 -0.00158 -0.00070 -0.01403 -0.01455 1.92330 A29 1.92336 0.00216 0.00712 0.01321 0.02167 1.94503 A30 1.84972 -0.00025 0.00508 -0.01406 -0.00931 1.84041 A31 1.85315 0.00769 -0.05036 0.06883 0.01869 1.87184 A32 1.91737 -0.00384 0.00463 -0.04644 -0.04230 1.87507 A33 1.91737 -0.00384 0.00463 -0.04644 -0.04230 1.87507 A34 1.94256 -0.00296 0.01586 -0.00330 0.01144 1.95399 A35 1.94256 -0.00296 0.01586 -0.00330 0.01144 1.95400 A36 1.89083 0.00566 0.00963 0.02831 0.03857 1.92940 A37 1.89004 0.00319 0.00682 0.01434 0.02312 1.91316 A38 1.76158 0.00419 0.09101 -0.00319 0.08755 1.84913 A39 1.96407 -0.00057 0.05714 -0.04174 0.01464 1.97871 A40 2.01343 -0.00214 -0.10285 0.09733 -0.01205 2.00137 A41 1.86104 -0.00204 -0.02371 -0.04683 -0.07367 1.78737 A42 1.97380 -0.00212 -0.00502 -0.01731 -0.03581 1.93799 A43 1.89003 0.00319 0.00682 0.01434 0.02312 1.91315 A44 1.76158 0.00419 0.09101 -0.00320 0.08755 1.84913 A45 1.96407 -0.00057 0.05714 -0.04174 0.01464 1.97871 A46 2.01343 -0.00214 -0.10285 0.09733 -0.01206 2.00138 A47 1.86104 -0.00204 -0.02371 -0.04683 -0.07367 1.78738 A48 1.97381 -0.00212 -0.00502 -0.01730 -0.03581 1.93800 A49 1.89735 -0.00095 0.01672 0.02877 0.04714 1.94449 A50 1.89735 -0.00096 0.01672 0.02877 0.04714 1.94450 D1 -0.15524 -0.00019 -0.04055 0.07819 0.03818 -0.11706 D2 -3.03233 -0.00101 -0.02698 0.02599 0.00057 -3.03176 D3 -2.55459 0.00584 0.06430 0.01382 0.07731 -2.47728 D4 0.85150 0.00501 0.07787 -0.03838 0.03970 0.89120 D5 1.81520 0.00340 0.01100 0.03071 0.04272 1.85792 D6 -1.06189 0.00258 0.02457 -0.02150 0.00511 -1.05678 D7 3.06040 0.00106 0.03046 -0.05200 -0.02252 3.03789 D8 0.92658 0.00322 0.04723 -0.04424 0.00257 0.92914 D9 -1.09478 0.00301 0.03924 -0.03380 0.00463 -1.09016 D10 -0.80806 -0.00511 -0.07435 0.03298 -0.04109 -0.84915 D11 -2.94189 -0.00296 -0.05758 0.04074 -0.01601 -2.95789 D12 1.31994 -0.00317 -0.06557 0.05118 -0.01395 1.30599 D13 1.14667 -0.00449 -0.02131 -0.01753 -0.03975 1.10692 D14 -0.98715 -0.00234 -0.00455 -0.00977 -0.01467 -1.00182 D15 -3.00851 -0.00255 -0.01253 0.00066 -0.01261 -3.02112 D16 3.10421 0.00022 -0.00145 0.03339 0.03135 3.13557 D17 -1.05747 0.00128 -0.06995 0.14864 0.07828 -0.97919 D18 1.05151 0.00102 -0.00896 0.10656 0.09897 1.15049 D19 0.97543 0.00081 -0.00437 0.02616 0.02182 0.99725 D20 3.09693 0.00188 -0.07286 0.14142 0.06875 -3.11751 D21 -1.07727 0.00162 -0.01187 0.09933 0.08944 -0.98783 D22 -1.11780 0.00110 0.00367 0.00881 0.01193 -1.10587 D23 1.00370 0.00216 -0.06483 0.12407 0.05886 1.06256 D24 3.11269 0.00190 -0.00383 0.08198 0.07955 -3.09095 D25 2.87526 0.00064 -0.01547 0.05122 0.03496 2.91022 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D28 -2.87525 -0.00064 0.01547 -0.05122 -0.03496 -2.91021 D29 3.03233 0.00101 0.02697 -0.02598 -0.00056 3.03177 D30 -0.85151 -0.00501 -0.07787 0.03838 -0.03969 -0.89121 D31 1.06189 -0.00258 -0.02457 0.02151 -0.00511 1.05678 D32 0.15525 0.00019 0.04055 -0.07819 -0.03818 0.11707 D33 2.55459 -0.00584 -0.06430 -0.01383 -0.07731 2.47728 D34 -1.81519 -0.00340 -0.01100 -0.03071 -0.04272 -1.85791 D35 2.94189 0.00296 0.05758 -0.04074 0.01600 2.95789 D36 -1.31994 0.00317 0.06557 -0.05118 0.01395 -1.30599 D37 0.80806 0.00511 0.07435 -0.03298 0.04109 0.84915 D38 -0.92658 -0.00322 -0.04722 0.04423 -0.00257 -0.92915 D39 1.09478 -0.00301 -0.03924 0.03380 -0.00463 1.09015 D40 -3.06041 -0.00106 -0.03046 0.05199 0.02251 -3.03790 D41 0.98715 0.00234 0.00455 0.00977 0.01467 1.00182 D42 3.00851 0.00255 0.01254 -0.00067 0.01261 3.02112 D43 -1.14668 0.00449 0.02131 0.01753 0.03975 -1.10693 D44 -0.97543 -0.00081 0.00437 -0.02616 -0.02182 -0.99725 D45 -3.09693 -0.00188 0.07286 -0.14142 -0.06875 3.11750 D46 1.07727 -0.00162 0.01187 -0.09933 -0.08944 0.98783 D47 -3.10422 -0.00022 0.00145 -0.03338 -0.03135 -3.13557 D48 1.05747 -0.00128 0.06995 -0.14864 -0.07828 0.97918 D49 -1.05152 -0.00102 0.00896 -0.10656 -0.09897 -1.15049 D50 1.11780 -0.00110 -0.00367 -0.00881 -0.01193 1.10586 D51 -1.00371 -0.00216 0.06483 -0.12407 -0.05886 -1.06257 D52 -3.11269 -0.00190 0.00383 -0.08198 -0.07955 3.09095 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11273 -0.00075 -0.02255 0.00760 -0.01526 2.09747 D55 -2.12642 -0.00069 -0.01235 -0.01010 -0.02241 -2.14884 D56 -2.11273 0.00075 0.02255 -0.00760 0.01526 -2.09747 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.04403 0.00007 0.01019 -0.01770 -0.00715 2.03688 D59 2.12642 0.00069 0.01235 0.01010 0.02241 2.14883 D60 -2.04403 -0.00007 -0.01019 0.01770 0.00715 -2.03688 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.26687 -0.00149 0.03916 -0.02370 0.01587 2.28274 D63 -1.96891 0.00380 -0.01033 0.03016 0.01917 -1.94975 D64 0.17228 0.00202 0.02516 0.04303 0.06947 0.24175 D65 -2.26687 0.00149 -0.03916 0.02370 -0.01587 -2.28274 D66 1.96891 -0.00380 0.01033 -0.03016 -0.01916 1.94975 D67 -0.17228 -0.00202 -0.02515 -0.04303 -0.06947 -0.24175 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.95810 -0.00607 -0.06383 -0.05889 -0.11869 -2.07679 D70 2.11759 -0.00008 0.05831 -0.06835 -0.01204 2.10555 D71 1.95811 0.00607 0.06383 0.05889 0.11869 2.07680 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.20748 0.00599 0.12214 -0.00945 0.10664 -2.10084 D74 -2.11759 0.00008 -0.05831 0.06835 0.01204 -2.10555 D75 2.20749 -0.00599 -0.12215 0.00946 -0.10664 2.10085 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.96485 -0.00153 -0.01178 0.05837 0.04537 -1.91948 D78 0.10493 0.00075 0.01401 0.02251 0.03517 0.14010 D79 2.33594 -0.00510 -0.15319 0.10043 -0.05160 2.28435 D80 1.96484 0.00153 0.01178 -0.05837 -0.04537 1.91947 D81 -0.10493 -0.00075 -0.01401 -0.02251 -0.03517 -0.14010 D82 -2.33595 0.00511 0.15319 -0.10043 0.05159 -2.28436 Item Value Threshold Converged? Maximum Force 0.029556 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.542303 0.001800 NO RMS Displacement 0.127833 0.001200 NO Predicted change in Energy=-5.737517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613274 0.734969 -0.180004 2 1 0 -0.709943 -0.349193 -0.243522 3 6 0 -0.870548 1.389176 1.220218 4 1 0 -1.237585 0.798653 2.057624 5 6 0 -0.870556 2.651622 1.220225 6 1 0 -1.237598 3.242130 2.057638 7 6 0 -0.613293 3.305848 -0.179993 8 1 0 -0.709968 4.390010 -0.243494 9 6 0 0.624748 2.787062 -0.932700 10 1 0 0.604794 3.161687 -1.950856 11 1 0 1.523861 3.178568 -0.502262 12 6 0 0.624758 1.253779 -0.932707 13 1 0 0.604807 0.879162 -1.950866 14 1 0 1.523878 0.862281 -0.502275 15 6 0 -3.523956 2.020400 0.016367 16 6 0 -1.667099 2.838836 -0.958850 17 6 0 -1.667099 1.201989 -0.958867 18 1 0 -4.545499 2.020404 -0.400184 19 1 0 -1.535205 3.304469 -1.963952 20 1 0 -1.535196 0.736373 -1.963974 21 1 0 -3.618842 2.020387 1.115166 22 8 0 -2.900508 0.907390 -0.438025 23 8 0 -2.900510 3.133420 -0.438001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090315 0.000000 3 C 1.566780 2.278213 0.000000 4 H 2.323962 2.625116 1.088431 0.000000 5 C 2.387550 3.342640 1.262446 2.066262 0.000000 6 H 3.417994 4.297832 2.066262 2.443476 1.088431 7 C 2.570879 3.656870 2.387552 3.417995 1.566782 8 H 3.656871 4.739203 3.342640 4.297832 2.278213 9 C 2.512038 3.477421 2.970699 4.045255 2.624759 10 H 3.241692 4.119442 3.920987 5.004618 3.534483 11 H 3.262266 4.183530 3.449936 4.454503 2.996309 12 C 1.538977 2.196798 2.624759 3.552118 2.970697 13 H 2.154174 2.480413 3.534482 4.412356 3.920985 14 H 2.165060 2.554326 2.996310 3.766007 3.449935 15 C 3.187941 3.687979 2.981321 3.299528 2.981317 16 C 2.478590 3.404611 2.735753 3.666871 2.327638 17 C 1.391144 1.958068 2.327648 3.073497 2.735755 18 H 4.142851 4.511211 4.065638 4.298347 4.065632 19 H 3.261098 4.121915 3.774792 4.747711 3.317673 20 H 2.008106 2.195325 3.317678 4.033076 3.774791 21 H 3.516135 3.990318 2.821805 2.837472 2.821803 22 O 2.308191 2.532866 2.665075 3.000900 3.148467 23 O 3.324241 4.118859 3.148464 3.800605 2.665063 6 7 8 9 10 6 H 0.000000 7 C 2.323964 0.000000 8 H 2.625115 1.090314 0.000000 9 C 3.552118 1.538978 2.196796 0.000000 10 H 4.412358 2.154176 2.480415 1.085073 0.000000 11 H 3.766005 2.165061 2.554319 1.070961 1.715632 12 C 4.045254 2.512038 3.477420 1.533283 2.162670 13 H 5.004616 3.241691 4.119442 2.162670 2.282525 14 H 4.454502 3.262267 4.183527 2.167598 2.868862 15 C 3.299522 3.187929 3.687968 4.324378 4.713712 16 C 3.073487 1.391123 1.958053 2.292581 2.499960 17 C 3.666872 2.478583 3.404605 2.786701 3.160056 18 H 4.298338 4.142836 4.511195 5.253836 5.498420 19 H 4.033069 2.008092 2.195312 2.448794 2.144797 20 H 4.747710 3.261088 4.121906 3.151858 3.234482 21 H 2.837469 3.516130 3.990315 4.773846 5.342486 22 O 3.800608 3.324234 4.118853 4.025581 4.433695 23 O 3.000885 2.308172 2.532849 3.576610 3.817942 11 12 13 14 15 11 H 0.000000 12 C 2.167598 0.000000 13 H 2.868864 1.085073 0.000000 14 H 2.316287 1.070962 1.715632 0.000000 15 C 5.204882 4.324382 4.713716 5.204888 0.000000 16 C 3.241314 2.786700 3.160059 3.781212 2.251401 17 C 3.781214 2.292591 2.499967 3.241328 2.251399 18 H 6.179716 5.253841 5.498427 6.179725 1.103206 19 H 3.392680 3.151862 3.234491 4.178369 3.086362 20 H 4.178367 2.448800 2.144801 3.392691 3.086365 21 H 5.514060 4.773847 5.342486 5.514063 1.102888 22 O 4.973673 3.576618 3.817947 4.425083 1.354235 23 O 4.425068 4.025581 4.433699 4.973672 1.354234 16 17 18 19 20 16 C 0.000000 17 C 1.636847 0.000000 18 H 3.044195 3.044194 0.000000 19 H 1.115545 2.334097 3.627128 0.000000 20 H 2.334100 1.115543 3.627134 2.568095 0.000000 21 H 2.963225 2.963223 1.776226 3.933367 3.933367 22 O 2.350116 1.370899 1.986511 3.152538 2.054713 23 O 1.370900 2.350113 1.986510 2.054712 3.152541 21 22 23 21 H 0.000000 22 O 2.041364 0.000000 23 O 2.041365 2.226031 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 0.697171 -1.285441 0.170392 2 1 0 0.609017 -2.369603 0.095505 3 6 0 0.270156 -0.631227 1.528501 4 1 0 -0.196790 -1.221744 2.314588 5 6 0 0.270151 0.631219 1.528501 6 1 0 -0.196798 1.221732 2.314590 7 6 0 0.697158 1.285438 0.170389 8 1 0 0.609002 2.369600 0.095509 9 6 0 2.018148 0.766646 -0.424836 10 1 0 2.123183 1.141267 -1.437758 11 1 0 2.857701 1.158152 0.112594 12 6 0 2.018154 -0.766637 -0.424836 13 1 0 2.123192 -1.141258 -1.437757 14 1 0 2.857712 -1.158135 0.112594 15 6 0 -2.215623 -0.000002 0.008390 16 6 0 -0.253200 0.818425 -0.731799 17 6 0 -0.253202 -0.818422 -0.731809 18 1 0 -3.178383 0.000002 -0.530272 19 1 0 0.000938 1.284053 -1.713147 20 1 0 0.000943 -1.284043 -1.713157 21 1 0 -2.444519 -0.000010 1.087263 22 8 0 -1.541168 -1.113016 -0.366127 23 8 0 -1.541166 1.113015 -0.366113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0851231 1.2937258 1.1690968 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 697.7253932922 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= 225 RedAO= T EigKep= 6.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998574 -0.000002 0.053394 0.000000 Ang= -6.12 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=329173426. 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) = -500.529418732 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0065 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 0.052649161 -0.021878027 0.055376380 2 1 0.011385043 -0.005723403 0.014928449 3 6 0.012578322 -0.110077052 -0.010994299 4 1 0.005876128 -0.002947737 -0.001225671 5 6 0.012577052 0.110077363 -0.010992799 6 1 0.005876046 0.002947824 -0.001225881 7 6 0.052665072 0.021883272 0.055387671 8 1 0.011385067 0.005723872 0.014928739 9 6 0.006447399 0.002715351 0.009746801 10 1 -0.002067049 0.004015982 -0.005978739 11 1 0.013534492 0.004286047 0.008206339 12 6 0.006447646 -0.002715395 0.009746786 13 1 -0.002066991 -0.004015988 -0.005978968 14 1 0.013534442 -0.004285988 0.008206204 15 6 -0.060397749 -0.000000520 0.016112959 16 6 -0.043902973 -0.054004608 -0.077514649 17 6 -0.043887771 0.053998930 -0.077501723 18 1 -0.004191130 -0.000000099 0.003660029 19 1 -0.012523467 -0.011296364 0.001031754 20 1 -0.012523437 0.011295993 0.001031656 21 1 0.003899190 0.000000072 0.002460709 22 8 -0.013646562 -0.042226228 -0.004706419 23 8 -0.013647932 0.042226702 -0.004705327 ------------------------------------------------------------------- Cartesian Forces: Max 0.110077363 RMS 0.031723924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129139800 RMS 0.018888576 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.22D-02 DEPred=-5.74D-02 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.14D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60274. Iteration 1 RMS(Cart)= 0.04893519 RMS(Int)= 0.02120210 Iteration 2 RMS(Cart)= 0.03454181 RMS(Int)= 0.00035928 Iteration 3 RMS(Cart)= 0.00024210 RMS(Int)= 0.00027947 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06040 0.00381 0.00188 0.00000 0.00188 2.06227 R2 2.96078 -0.02136 -0.10261 0.00000 -0.10236 2.85843 R3 2.90824 0.00994 -0.00641 0.00000 -0.00629 2.90195 R4 2.62888 0.12912 0.39142 0.00000 0.39113 3.02001 R5 2.05684 -0.00133 -0.00288 0.00000 -0.00288 2.05396 R6 2.38568 0.09528 0.08792 0.00000 0.08851 2.47418 R7 2.05684 -0.00133 -0.00288 0.00000 -0.00288 2.05396 R8 2.96079 -0.02136 -0.10261 0.00000 -0.10236 2.85843 R9 2.06040 0.00381 0.00188 0.00000 0.00188 2.06227 R10 2.90825 0.00994 -0.00641 0.00000 -0.00630 2.90195 R11 2.62884 0.12914 0.39143 0.00000 0.39114 3.01998 R12 2.05049 0.00704 0.02262 0.00000 0.02262 2.07312 R13 2.02382 0.01623 0.04533 0.00000 0.04533 2.06915 R14 2.89748 0.01513 0.02146 0.00000 0.02178 2.91927 R15 2.05049 0.00704 0.02262 0.00000 0.02262 2.07312 R16 2.02382 0.01623 0.04533 0.00000 0.04533 2.06915 R17 2.08476 0.00250 0.00188 0.00000 0.00188 2.08664 R18 2.08416 0.00212 0.00539 0.00000 0.00539 2.08955 R19 2.55913 0.04075 0.11067 0.00000 0.11032 2.66945 R20 2.55913 0.04075 0.11067 0.00000 0.11032 2.66945 R21 3.09319 -0.00988 -0.11376 0.00000 -0.11423 2.97897 R22 2.10807 -0.00713 -0.03026 0.00000 -0.03026 2.07782 R23 2.59063 0.04507 0.06322 0.00000 0.06333 2.65396 R24 2.10807 -0.00713 -0.03025 0.00000 -0.03025 2.07782 R25 2.59062 0.04506 0.06322 0.00000 0.06333 2.65395 A1 2.04058 -0.00357 -0.00737 0.00000 -0.00706 2.03353 A2 1.95848 0.00193 0.02030 0.00000 0.02039 1.97887 A3 1.80702 0.00256 -0.00519 0.00000 -0.00563 1.80140 A4 2.01355 -0.01212 -0.00076 0.00000 -0.00116 2.01239 A5 1.80883 0.00924 0.01103 0.00000 0.01111 1.81994 A6 1.79506 0.00669 -0.02273 0.00000 -0.02239 1.77267 A7 2.11346 -0.00124 -0.00244 0.00000 -0.00246 2.11099 A8 2.00155 -0.00410 0.01197 0.00000 0.01214 2.01369 A9 2.14425 0.00589 -0.01429 0.00000 -0.01425 2.13000 A10 2.14425 0.00589 -0.01429 0.00000 -0.01425 2.13000 A11 2.00155 -0.00410 0.01197 0.00000 0.01214 2.01369 A12 2.11346 -0.00123 -0.00244 0.00000 -0.00246 2.11099 A13 2.04058 -0.00357 -0.00737 0.00000 -0.00706 2.03352 A14 2.01355 -0.01212 -0.00076 0.00000 -0.00116 2.01239 A15 1.80883 0.00923 0.01103 0.00000 0.01111 1.81995 A16 1.95847 0.00193 0.02030 0.00000 0.02039 1.97886 A17 1.80703 0.00256 -0.00519 0.00000 -0.00563 1.80140 A18 1.79507 0.00669 -0.02273 0.00000 -0.02239 1.77267 A19 1.90472 -0.00353 -0.00156 0.00000 -0.00166 1.90307 A20 1.93432 -0.00159 -0.00822 0.00000 -0.00836 1.92596 A21 1.91464 0.00613 0.00836 0.00000 0.00887 1.92350 A22 1.84041 0.00180 0.00561 0.00000 0.00567 1.84608 A23 1.92330 -0.00164 0.00877 0.00000 0.00878 1.93208 A24 1.94503 -0.00152 -0.01306 0.00000 -0.01335 1.93168 A25 1.91464 0.00613 0.00836 0.00000 0.00887 1.92350 A26 1.90472 -0.00353 -0.00156 0.00000 -0.00165 1.90307 A27 1.93432 -0.00159 -0.00822 0.00000 -0.00836 1.92596 A28 1.92330 -0.00164 0.00877 0.00000 0.00878 1.93208 A29 1.94503 -0.00152 -0.01306 0.00000 -0.01335 1.93168 A30 1.84041 0.00180 0.00561 0.00000 0.00567 1.84608 A31 1.87184 -0.00081 -0.01126 0.00000 -0.01130 1.86054 A32 1.87507 0.00808 0.02550 0.00000 0.02570 1.90077 A33 1.87507 0.00808 0.02550 0.00000 0.02570 1.90077 A34 1.95399 0.00175 -0.00689 0.00000 -0.00669 1.94731 A35 1.95400 0.00175 -0.00689 0.00000 -0.00669 1.94731 A36 1.92940 -0.01758 -0.02325 0.00000 -0.02367 1.90573 A37 1.91316 -0.00433 -0.01394 0.00000 -0.01446 1.89870 A38 1.84913 0.00757 -0.05277 0.00000 -0.05245 1.79669 A39 1.97871 0.00397 -0.00882 0.00000 -0.00892 1.96979 A40 2.00137 -0.00666 0.00727 0.00000 0.00841 2.00978 A41 1.78737 0.00630 0.04440 0.00000 0.04500 1.83237 A42 1.93799 -0.00729 0.02159 0.00000 0.02212 1.96011 A43 1.91315 -0.00432 -0.01394 0.00000 -0.01446 1.89869 A44 1.84913 0.00757 -0.05277 0.00000 -0.05245 1.79668 A45 1.97871 0.00397 -0.00883 0.00000 -0.00892 1.96979 A46 2.00138 -0.00666 0.00727 0.00000 0.00841 2.00978 A47 1.78738 0.00629 0.04440 0.00000 0.04500 1.83238 A48 1.93800 -0.00728 0.02159 0.00000 0.02212 1.96012 A49 1.94449 0.00282 -0.02841 0.00000 -0.02855 1.91594 A50 1.94450 0.00282 -0.02841 0.00000 -0.02856 1.91594 D1 -0.11706 -0.00547 -0.02301 0.00000 -0.02299 -0.14005 D2 -3.03176 -0.00883 -0.00034 0.00000 -0.00063 -3.03240 D3 -2.47728 0.01014 -0.04660 0.00000 -0.04657 -2.52385 D4 0.89120 0.00679 -0.02393 0.00000 -0.02421 0.86699 D5 1.85792 0.00199 -0.02575 0.00000 -0.02602 1.83190 D6 -1.05678 -0.00137 -0.00308 0.00000 -0.00366 -1.06044 D7 3.03789 0.00607 0.01357 0.00000 0.01378 3.05167 D8 0.92914 0.00650 -0.00155 0.00000 -0.00154 0.92761 D9 -1.09016 0.00730 -0.00279 0.00000 -0.00270 -1.09286 D10 -0.84915 -0.01086 0.02477 0.00000 0.02494 -0.82421 D11 -2.95789 -0.01043 0.00965 0.00000 0.00962 -2.94828 D12 1.30599 -0.00963 0.00841 0.00000 0.00845 1.31445 D13 1.10692 -0.00114 0.02396 0.00000 0.02422 1.13114 D14 -1.00182 -0.00071 0.00884 0.00000 0.00889 -0.99293 D15 -3.02112 0.00009 0.00760 0.00000 0.00773 -3.01339 D16 3.13557 0.00292 -0.01890 0.00000 -0.01873 3.11684 D17 -0.97919 -0.00297 -0.04718 0.00000 -0.04732 -1.02651 D18 1.15049 -0.00443 -0.05966 0.00000 -0.05989 1.09060 D19 0.99725 0.00172 -0.01315 0.00000 -0.01319 0.98406 D20 -3.11751 -0.00417 -0.04144 0.00000 -0.04179 3.12389 D21 -0.98783 -0.00563 -0.05391 0.00000 -0.05436 -1.04219 D22 -1.10587 0.00859 -0.00719 0.00000 -0.00703 -1.11290 D23 1.06256 0.00270 -0.03548 0.00000 -0.03563 1.02693 D24 -3.09095 0.00124 -0.04795 0.00000 -0.04820 -3.13914 D25 2.91022 0.00236 -0.02107 0.00000 -0.02086 2.88936 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.91021 -0.00236 0.02107 0.00000 0.02086 -2.88936 D29 3.03177 0.00883 0.00034 0.00000 0.00063 3.03240 D30 -0.89121 -0.00679 0.02393 0.00000 0.02421 -0.86700 D31 1.05678 0.00136 0.00308 0.00000 0.00366 1.06044 D32 0.11707 0.00547 0.02301 0.00000 0.02299 0.14006 D33 2.47728 -0.01014 0.04660 0.00000 0.04657 2.52385 D34 -1.85791 -0.00200 0.02575 0.00000 0.02602 -1.83190 D35 2.95789 0.01043 -0.00965 0.00000 -0.00961 2.94828 D36 -1.30599 0.00963 -0.00841 0.00000 -0.00845 -1.31445 D37 0.84915 0.01086 -0.02476 0.00000 -0.02494 0.82421 D38 -0.92915 -0.00650 0.00155 0.00000 0.00154 -0.92761 D39 1.09015 -0.00730 0.00279 0.00000 0.00270 1.09285 D40 -3.03790 -0.00607 -0.01357 0.00000 -0.01378 -3.05168 D41 1.00182 0.00071 -0.00884 0.00000 -0.00889 0.99292 D42 3.02112 -0.00009 -0.00760 0.00000 -0.00773 3.01338 D43 -1.10693 0.00114 -0.02396 0.00000 -0.02421 -1.13114 D44 -0.99725 -0.00172 0.01315 0.00000 0.01319 -0.98406 D45 3.11750 0.00417 0.04144 0.00000 0.04179 -3.12389 D46 0.98783 0.00563 0.05391 0.00000 0.05436 1.04219 D47 -3.13557 -0.00292 0.01890 0.00000 0.01872 -3.11685 D48 0.97918 0.00297 0.04718 0.00000 0.04733 1.02651 D49 -1.15049 0.00443 0.05965 0.00000 0.05989 -1.09060 D50 1.10586 -0.00859 0.00719 0.00000 0.00703 1.11289 D51 -1.06257 -0.00270 0.03548 0.00000 0.03563 -1.02694 D52 3.09095 -0.00124 0.04795 0.00000 0.04819 3.13914 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09747 -0.00151 0.00920 0.00000 0.00929 2.10675 D55 -2.14884 -0.00124 0.01351 0.00000 0.01355 -2.13529 D56 -2.09747 0.00151 -0.00920 0.00000 -0.00929 -2.10676 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03688 0.00027 0.00431 0.00000 0.00426 2.04114 D59 2.14883 0.00124 -0.01351 0.00000 -0.01355 2.13529 D60 -2.03688 -0.00027 -0.00431 0.00000 -0.00426 -2.04114 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.28274 0.00075 -0.00957 0.00000 -0.00970 2.27305 D63 -1.94975 0.00574 -0.01155 0.00000 -0.01143 -1.96117 D64 0.24175 -0.00408 -0.04187 0.00000 -0.04226 0.19949 D65 -2.28274 -0.00075 0.00957 0.00000 0.00970 -2.27305 D66 1.94975 -0.00574 0.01155 0.00000 0.01142 1.96117 D67 -0.24175 0.00408 0.04187 0.00000 0.04226 -0.19949 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.07679 -0.00219 0.07154 0.00000 0.07136 -2.00543 D70 2.10555 0.00602 0.00726 0.00000 0.00728 2.11283 D71 2.07680 0.00219 -0.07154 0.00000 -0.07136 2.00544 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.10084 0.00821 -0.06428 0.00000 -0.06408 -2.16492 D74 -2.10555 -0.00602 -0.00726 0.00000 -0.00728 -2.11283 D75 2.10085 -0.00821 0.06428 0.00000 0.06408 2.16493 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.91948 -0.00092 -0.02735 0.00000 -0.02679 -1.94627 D78 0.14010 -0.00035 -0.02120 0.00000 -0.02097 0.11913 D79 2.28435 -0.00819 0.03110 0.00000 0.03096 2.31531 D80 1.91947 0.00092 0.02735 0.00000 0.02679 1.94627 D81 -0.14010 0.00035 0.02120 0.00000 0.02097 -0.11913 D82 -2.28436 0.00819 -0.03110 0.00000 -0.03096 -2.31532 Item Value Threshold Converged? Maximum Force 0.129140 0.000450 NO RMS Force 0.018889 0.000300 NO Maximum Displacement 0.324852 0.001800 NO RMS Displacement 0.076999 0.001200 NO Predicted change in Energy=-3.720107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537654 0.717529 -0.123239 2 1 0 -0.638808 -0.368309 -0.164178 3 6 0 -0.757358 1.365759 1.225661 4 1 0 -1.127728 0.789137 2.069285 5 6 0 -0.757364 2.675040 1.225669 6 1 0 -1.127740 3.251649 2.069300 7 6 0 -0.537672 3.323288 -0.123226 8 1 0 -0.638832 4.409126 -0.164149 9 6 0 0.664231 2.792825 -0.918367 10 1 0 0.614471 3.180606 -1.943384 11 1 0 1.598844 3.179457 -0.498930 12 6 0 0.664240 1.248015 -0.918376 13 1 0 0.614484 0.860245 -1.943397 14 1 0 1.598858 0.861391 -0.498944 15 6 0 -3.688822 2.020399 -0.023502 16 6 0 -1.762143 2.808613 -1.011885 17 6 0 -1.762142 1.232212 -1.011901 18 1 0 -4.713413 2.020402 -0.435174 19 1 0 -1.571098 3.275945 -1.988653 20 1 0 -1.571088 0.764896 -1.988674 21 1 0 -3.790746 2.020387 1.077532 22 8 0 -3.011175 0.869016 -0.482393 23 8 0 -3.011179 3.171794 -0.482369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091307 0.000000 3 C 1.512615 2.225466 0.000000 4 H 2.271668 2.562632 1.086908 0.000000 5 C 2.387400 3.347791 1.309281 2.098926 0.000000 6 H 3.402527 4.281538 2.098926 2.462512 1.086908 7 C 2.605759 3.693209 2.387400 3.402528 1.512616 8 H 3.693210 4.777435 3.347791 4.281538 2.225466 9 C 2.526581 3.501354 2.941818 4.018949 2.575208 10 H 3.272165 4.163061 3.901081 4.985569 3.490046 11 H 3.281289 4.207824 3.437354 4.443372 2.963172 12 C 1.535646 2.208903 2.575209 3.513949 2.941817 13 H 2.158880 2.499141 3.490046 4.375154 3.901080 14 H 2.174060 2.575147 2.963175 3.746371 3.437353 15 C 3.411345 3.876635 3.253066 3.529159 3.253064 16 C 2.581026 3.474668 2.845704 3.738231 2.456434 17 C 1.598121 2.131239 2.456443 3.176870 2.845708 18 H 4.385401 4.730938 4.340196 4.543728 4.340193 19 H 3.330656 4.180724 3.826591 4.779922 3.369735 20 H 2.133091 2.341385 3.369739 4.082179 3.826591 21 H 3.704308 4.145169 3.106755 3.096969 3.106755 22 O 2.504046 2.694505 2.871218 3.172509 3.355424 23 O 3.502958 4.273373 3.355419 3.966785 2.871209 6 7 8 9 10 6 H 0.000000 7 C 2.271670 0.000000 8 H 2.562631 1.091308 0.000000 9 C 3.513949 1.535647 2.208902 0.000000 10 H 4.375155 2.158880 2.499141 1.097046 0.000000 11 H 3.746368 2.174060 2.575142 1.094948 1.747981 12 C 4.018948 2.526581 3.501354 1.544810 2.188156 13 H 4.985568 3.272165 4.163061 2.188156 2.320360 14 H 4.443371 3.281290 4.207823 2.186294 2.904167 15 C 3.529155 3.411336 3.876627 4.510709 4.852871 16 C 3.176861 1.598103 2.131226 2.428228 2.579606 17 C 3.738233 2.581021 3.474664 2.886443 3.211260 18 H 4.543722 4.385389 4.730927 5.454280 5.657484 19 H 4.082173 2.133079 2.341374 2.524997 2.188116 20 H 4.779922 3.330648 4.180719 3.202297 3.257971 21 H 3.096968 3.704304 4.145168 4.942378 5.466076 22 O 3.966788 3.502952 4.273368 4.171299 4.541284 23 O 3.172496 2.504031 2.694492 3.720531 3.908962 11 12 13 14 15 11 H 0.000000 12 C 2.186295 0.000000 13 H 2.904168 1.097046 0.000000 14 H 2.318066 1.094949 1.747981 0.000000 15 C 5.434046 4.510712 4.852875 5.434051 0.000000 16 C 3.420070 2.886442 3.211263 3.918050 2.304403 17 C 3.918052 2.428236 2.579612 3.420082 2.304401 18 H 6.418104 5.454285 5.657490 6.418110 1.104201 19 H 3.503871 3.202301 3.257978 4.254166 3.150075 20 H 4.254164 2.525002 2.188119 3.503878 3.150078 21 H 5.733791 4.942379 5.466077 5.733793 1.105741 22 O 5.156616 3.720538 3.908966 4.610070 1.412611 23 O 4.610059 4.171299 4.541288 5.156615 1.412611 16 17 18 19 20 16 C 0.000000 17 C 1.576401 0.000000 18 H 3.108676 3.108674 0.000000 19 H 1.099534 2.273189 3.723417 0.000000 20 H 2.273192 1.099533 3.723422 2.511050 0.000000 21 H 3.016984 3.016982 1.771889 3.988077 3.988078 22 O 2.366956 1.404412 2.055610 3.183701 2.086523 23 O 1.404413 2.366955 2.055610 2.086522 3.183705 21 22 23 21 H 0.000000 22 O 2.089677 0.000000 23 O 2.089678 2.302779 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 0.791993 -1.302881 0.190540 2 1 0 0.693192 -2.388718 0.144210 3 6 0 0.499833 -0.654641 1.525617 4 1 0 0.084484 -1.231256 2.348033 5 6 0 0.499831 0.654640 1.525616 6 1 0 0.084479 1.231255 2.348031 7 6 0 0.791983 1.302879 0.190534 8 1 0 0.693181 2.388717 0.144206 9 6 0 2.035034 0.772407 -0.538598 10 1 0 2.040651 1.160181 -1.564809 11 1 0 2.945656 1.159040 -0.069348 12 6 0 2.035039 -0.772403 -0.538596 13 1 0 2.040658 -1.160179 -1.564806 14 1 0 2.945664 -1.159027 -0.069346 15 6 0 -2.359962 -0.000002 0.120106 16 6 0 -0.382761 0.788201 -0.762891 17 6 0 -0.382764 -0.788200 -0.762897 18 1 0 -3.360850 0.000001 -0.346246 19 1 0 -0.139292 1.255526 -1.727932 20 1 0 -0.139288 -1.255524 -1.727936 21 1 0 -2.521143 -0.000007 1.214037 22 8 0 -1.658547 -1.151390 -0.301547 23 8 0 -1.658546 1.151388 -0.301539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213634 1.1814501 1.0766976 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8398331153 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= 225 RedAO= T EigKep= 8.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.000001 0.019197 0.000000 Ang= -2.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 0.000001 -0.034218 0.000000 Ang= 3.92 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.584937939 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0091 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 -0.028659480 0.009645745 -0.012960545 2 1 0.007619284 -0.001870765 0.007898621 3 6 0.002323371 -0.040516329 -0.003423926 4 1 0.005700050 -0.002254390 0.000503430 5 6 0.002322594 0.040516430 -0.003423512 6 1 0.005700018 0.002254476 0.000503410 7 6 -0.028655018 -0.009644365 -0.012957645 8 1 0.007619323 0.001870635 0.007898769 9 6 0.011896528 0.005905344 0.006542033 10 1 -0.000372387 0.000406215 0.000726626 11 1 0.000005754 -0.000670464 0.000724534 12 6 0.011896943 -0.005905233 0.006541981 13 1 -0.000372466 -0.000406269 0.000726627 14 1 0.000005693 0.000670388 0.000724503 15 6 -0.013795646 -0.000000054 -0.000777388 16 6 0.020742407 -0.009497290 0.005983478 17 6 0.020746713 0.009495622 0.005987574 18 1 0.002831850 0.000000025 -0.001589899 19 1 -0.012035889 -0.004588957 -0.002998929 20 1 -0.012035949 0.004588974 -0.002998944 21 1 0.007134271 0.000000129 -0.002273506 22 8 -0.005308662 -0.000346997 -0.000678842 23 8 -0.005309302 0.000347129 -0.000678450 ------------------------------------------------------------------- Cartesian Forces: Max 0.040516430 RMS 0.010784413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031012116 RMS 0.004112320 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00588 0.01113 0.01290 0.02154 Eigenvalues --- 0.02181 0.02404 0.02526 0.03301 0.03835 Eigenvalues --- 0.04051 0.04168 0.04890 0.04977 0.05237 Eigenvalues --- 0.05296 0.06008 0.06126 0.06434 0.06713 Eigenvalues --- 0.06909 0.07163 0.07969 0.07994 0.08045 Eigenvalues --- 0.08072 0.09040 0.09572 0.10501 0.10888 Eigenvalues --- 0.11841 0.11896 0.12218 0.12586 0.12663 Eigenvalues --- 0.15005 0.15447 0.17172 0.19335 0.19528 Eigenvalues --- 0.23978 0.25772 0.28521 0.31013 0.32464 Eigenvalues --- 0.32628 0.33060 0.33121 0.33961 0.34565 Eigenvalues --- 0.34903 0.34965 0.35249 0.35277 0.35647 Eigenvalues --- 0.36648 0.36824 0.37262 0.40764 0.41380 Eigenvalues --- 0.42028 0.43930 1.19297 RFO step: Lambda=-2.09893394D-02 EMin= 2.11512841D-04 Quartic linear search produced a step of -0.01618. Iteration 1 RMS(Cart)= 0.07009174 RMS(Int)= 0.00691016 Iteration 2 RMS(Cart)= 0.00779124 RMS(Int)= 0.00283473 Iteration 3 RMS(Cart)= 0.00004240 RMS(Int)= 0.00283456 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00283456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06227 0.00086 0.00002 0.00751 0.00753 2.06980 R2 2.85843 -0.00881 -0.00110 0.03716 0.03713 2.89556 R3 2.90195 0.00417 -0.00007 0.02026 0.02031 2.92226 R4 3.02001 0.00082 0.00418 -0.23828 -0.23505 2.78496 R5 2.05396 -0.00036 -0.00003 -0.00257 -0.00260 2.05136 R6 2.47418 0.03101 0.00093 0.01985 0.02341 2.49759 R7 2.05396 -0.00036 -0.00003 -0.00257 -0.00260 2.05136 R8 2.85843 -0.00881 -0.00110 0.03716 0.03713 2.89556 R9 2.06227 0.00086 0.00002 0.00751 0.00753 2.06980 R10 2.90195 0.00417 -0.00007 0.02026 0.02031 2.92226 R11 3.01998 0.00082 0.00418 -0.23825 -0.23502 2.78496 R12 2.07312 -0.00052 0.00024 0.02400 0.02424 2.09736 R13 2.06915 0.00005 0.00048 0.04575 0.04624 2.11539 R14 2.91927 0.00357 0.00022 0.01327 0.01386 2.93312 R15 2.07312 -0.00052 0.00024 0.02400 0.02424 2.09736 R16 2.06915 0.00005 0.00048 0.04575 0.04624 2.11539 R17 2.08664 -0.00203 0.00002 0.01637 0.01639 2.10303 R18 2.08955 -0.00292 0.00006 0.02439 0.02445 2.11400 R19 2.66945 -0.00048 0.00119 0.08934 0.08936 2.75881 R20 2.66945 -0.00048 0.00119 0.08934 0.08936 2.75881 R21 2.97897 -0.00689 -0.00121 0.11081 0.10805 3.08702 R22 2.07782 -0.00138 -0.00032 -0.00788 -0.00820 2.06961 R23 2.65396 0.00559 0.00067 0.08081 0.08184 2.73580 R24 2.07782 -0.00138 -0.00032 -0.00788 -0.00820 2.06962 R25 2.65395 0.00559 0.00067 0.08081 0.08184 2.73580 A1 2.03353 -0.00305 -0.00008 -0.04654 -0.05304 1.98049 A2 1.97887 -0.00085 0.00021 -0.02510 -0.03277 1.94610 A3 1.80140 0.00451 -0.00005 0.05664 0.05704 1.85844 A4 2.01239 -0.00365 0.00000 -0.07198 -0.08029 1.93211 A5 1.81994 0.00185 0.00012 0.07363 0.07615 1.89609 A6 1.77267 0.00410 -0.00025 0.06711 0.07050 1.84317 A7 2.11099 0.00012 -0.00003 0.00000 0.00072 2.11171 A8 2.01369 -0.00316 0.00012 -0.02326 -0.02477 1.98892 A9 2.13000 0.00317 -0.00015 0.02049 0.02131 2.15130 A10 2.13000 0.00317 -0.00015 0.02049 0.02130 2.15130 A11 2.01369 -0.00316 0.00012 -0.02326 -0.02477 1.98892 A12 2.11099 0.00012 -0.00003 0.00000 0.00072 2.11171 A13 2.03352 -0.00305 -0.00008 -0.04654 -0.05304 1.98049 A14 2.01239 -0.00365 0.00000 -0.07198 -0.08028 1.93211 A15 1.81995 0.00184 0.00012 0.07362 0.07614 1.89609 A16 1.97886 -0.00085 0.00021 -0.02510 -0.03276 1.94610 A17 1.80140 0.00451 -0.00005 0.05664 0.05704 1.85844 A18 1.77267 0.00409 -0.00025 0.06711 0.07050 1.84317 A19 1.90307 -0.00041 -0.00002 -0.02157 -0.02130 1.88177 A20 1.92596 -0.00005 -0.00009 0.01895 0.01933 1.94528 A21 1.92350 0.00012 0.00008 -0.01757 -0.01872 1.90478 A22 1.84608 0.00028 0.00006 0.01335 0.01330 1.85938 A23 1.93208 -0.00176 0.00009 0.00762 0.00830 1.94038 A24 1.93168 0.00178 -0.00013 0.00034 -0.00003 1.93165 A25 1.92350 0.00012 0.00008 -0.01757 -0.01872 1.90479 A26 1.90307 -0.00041 -0.00002 -0.02157 -0.02130 1.88177 A27 1.92596 -0.00005 -0.00009 0.01895 0.01933 1.94528 A28 1.93208 -0.00176 0.00009 0.00762 0.00830 1.94038 A29 1.93168 0.00178 -0.00013 0.00033 -0.00004 1.93164 A30 1.84608 0.00028 0.00006 0.01335 0.01330 1.85938 A31 1.86054 0.00462 -0.00012 -0.08945 -0.08938 1.77115 A32 1.90077 -0.00005 0.00027 0.03701 0.03802 1.93879 A33 1.90077 -0.00005 0.00027 0.03701 0.03803 1.93879 A34 1.94731 -0.00130 -0.00008 0.01942 0.01904 1.96635 A35 1.94731 -0.00130 -0.00008 0.01942 0.01904 1.96635 A36 1.90573 -0.00174 -0.00024 -0.02260 -0.02353 1.88221 A37 1.89870 0.00236 -0.00014 -0.00451 -0.00603 1.89267 A38 1.79669 0.00519 -0.00057 0.12906 0.12778 1.92446 A39 1.96979 -0.00008 -0.00009 0.08110 0.07868 2.04847 A40 2.00978 -0.00427 0.00006 -0.16901 -0.16887 1.84091 A41 1.83237 0.00010 0.00046 -0.00817 -0.00805 1.82432 A42 1.96011 -0.00320 0.00022 -0.02561 -0.04108 1.91904 A43 1.89869 0.00236 -0.00014 -0.00451 -0.00602 1.89267 A44 1.79668 0.00519 -0.00057 0.12906 0.12778 1.92447 A45 1.96979 -0.00008 -0.00009 0.08110 0.07868 2.04847 A46 2.00978 -0.00427 0.00006 -0.16902 -0.16887 1.84091 A47 1.83238 0.00010 0.00046 -0.00817 -0.00806 1.82432 A48 1.96012 -0.00320 0.00022 -0.02562 -0.04108 1.91904 A49 1.91594 0.00067 -0.00030 0.01719 0.01766 1.93360 A50 1.91594 0.00067 -0.00030 0.01719 0.01766 1.93360 D1 -0.14005 -0.00181 -0.00025 -0.07125 -0.06895 -0.20901 D2 -3.03240 -0.00278 0.00000 -0.06224 -0.06052 -3.09292 D3 -2.52385 0.00776 -0.00050 0.11493 0.11136 -2.41250 D4 0.86699 0.00678 -0.00025 0.12393 0.11978 0.98677 D5 1.83190 0.00340 -0.00027 0.02295 0.02244 1.85434 D6 -1.06044 0.00242 -0.00002 0.03195 0.03086 -1.02958 D7 3.05167 0.00227 0.00014 0.07013 0.06998 3.12165 D8 0.92761 0.00464 -0.00002 0.08573 0.08441 1.01201 D9 -1.09286 0.00457 -0.00003 0.07145 0.07009 -1.02277 D10 -0.82421 -0.00789 0.00026 -0.11863 -0.11480 -0.93901 D11 -2.94828 -0.00553 0.00010 -0.10303 -0.10037 -3.04865 D12 1.31445 -0.00560 0.00009 -0.11731 -0.11469 1.19976 D13 1.13114 -0.00479 0.00025 -0.02160 -0.02105 1.11009 D14 -0.99293 -0.00242 0.00009 -0.00600 -0.00662 -0.99954 D15 -3.01339 -0.00250 0.00008 -0.02028 -0.02094 -3.03433 D16 3.11684 0.00084 -0.00020 -0.00716 -0.00644 3.11040 D17 -1.02651 -0.00012 -0.00050 -0.13511 -0.13876 -1.16528 D18 1.09060 -0.00074 -0.00063 -0.04168 -0.04067 1.04993 D19 0.98406 0.00142 -0.00014 -0.01262 -0.01271 0.97135 D20 3.12389 0.00046 -0.00044 -0.14058 -0.14503 2.97885 D21 -1.04219 -0.00016 -0.00057 -0.04714 -0.04694 -1.08913 D22 -1.11290 0.00304 -0.00008 0.01061 0.01103 -1.10187 D23 1.02693 0.00208 -0.00038 -0.11734 -0.12130 0.90563 D24 -3.13914 0.00146 -0.00051 -0.02391 -0.02320 3.12084 D25 2.88936 0.00049 -0.00023 -0.01243 -0.01209 2.87727 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.88936 -0.00050 0.00023 0.01242 0.01209 -2.87727 D29 3.03240 0.00278 0.00000 0.06224 0.06052 3.09292 D30 -0.86700 -0.00678 0.00025 -0.12393 -0.11978 -0.98678 D31 1.06044 -0.00242 0.00002 -0.03196 -0.03087 1.02957 D32 0.14006 0.00181 0.00025 0.07124 0.06895 0.20901 D33 2.52385 -0.00776 0.00050 -0.11493 -0.11135 2.41250 D34 -1.83190 -0.00340 0.00027 -0.02295 -0.02244 -1.85433 D35 2.94828 0.00553 -0.00010 0.10303 0.10037 3.04865 D36 -1.31445 0.00560 -0.00009 0.11731 0.11469 -1.19975 D37 0.82421 0.00789 -0.00026 0.11863 0.11480 0.93902 D38 -0.92761 -0.00464 0.00002 -0.08572 -0.08440 -1.01202 D39 1.09285 -0.00457 0.00003 -0.07145 -0.07008 1.02277 D40 -3.05168 -0.00227 -0.00014 -0.07012 -0.06997 -3.12165 D41 0.99292 0.00242 -0.00009 0.00601 0.00662 0.99955 D42 3.01338 0.00250 -0.00008 0.02029 0.02094 3.03433 D43 -1.13114 0.00479 -0.00025 0.02161 0.02105 -1.11009 D44 -0.98406 -0.00142 0.00014 0.01262 0.01271 -0.97135 D45 -3.12389 -0.00046 0.00044 0.14058 0.14503 -2.97886 D46 1.04219 0.00015 0.00057 0.04714 0.04694 1.08913 D47 -3.11685 -0.00084 0.00020 0.00716 0.00644 -3.11041 D48 1.02651 0.00012 0.00050 0.13511 0.13876 1.16527 D49 -1.09060 0.00074 0.00063 0.04168 0.04067 -1.04993 D50 1.11289 -0.00304 0.00008 -0.01061 -0.01103 1.10187 D51 -1.02694 -0.00208 0.00038 0.11734 0.12130 -0.90564 D52 3.13914 -0.00146 0.00051 0.02391 0.02320 -3.12084 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10675 -0.00158 0.00010 -0.03360 -0.03331 2.07345 D55 -2.13529 -0.00122 0.00014 -0.01223 -0.01164 -2.14693 D56 -2.10676 0.00158 -0.00010 0.03360 0.03331 -2.07345 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.04114 0.00036 0.00005 0.02137 0.02167 2.06281 D59 2.13529 0.00122 -0.00014 0.01223 0.01164 2.14693 D60 -2.04114 -0.00036 -0.00005 -0.02137 -0.02167 -2.06281 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.27305 -0.00034 -0.00010 0.07280 0.07240 2.34545 D63 -1.96117 0.00453 -0.00013 -0.00243 -0.00281 -1.96398 D64 0.19949 0.00076 -0.00044 0.01957 0.01757 0.21706 D65 -2.27305 0.00034 0.00010 -0.07280 -0.07240 -2.34544 D66 1.96117 -0.00453 0.00013 0.00243 0.00281 1.96398 D67 -0.19949 -0.00076 0.00044 -0.01956 -0.01757 -0.21706 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.00543 -0.00557 0.00077 -0.05854 -0.05597 -2.06140 D70 2.11283 0.00118 0.00008 0.08849 0.08533 2.19816 D71 2.00544 0.00557 -0.00077 0.05854 0.05596 2.06140 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 -2.16492 0.00675 -0.00069 0.14703 0.14129 -2.02363 D74 -2.11283 -0.00118 -0.00008 -0.08849 -0.08533 -2.19815 D75 2.16493 -0.00675 0.00069 -0.14704 -0.14129 2.02363 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.94627 -0.00227 -0.00030 -0.01934 -0.01917 -1.96544 D78 0.11913 0.00060 -0.00023 0.01322 0.01225 0.13139 D79 2.31531 -0.00668 0.00033 -0.21969 -0.21540 2.09990 D80 1.94627 0.00227 0.00030 0.01934 0.01917 1.96544 D81 -0.11913 -0.00060 0.00023 -0.01323 -0.01226 -0.13139 D82 -2.31532 0.00668 -0.00033 0.21969 0.21541 -2.09991 Item Value Threshold Converged? Maximum Force 0.031012 0.000450 NO RMS Force 0.004112 0.000300 NO Maximum Displacement 0.356213 0.001800 NO RMS Displacement 0.068602 0.001200 NO Predicted change in Energy=-1.839494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584119 0.737411 -0.166036 2 1 0 -0.633468 -0.356753 -0.160552 3 6 0 -0.676838 1.359567 1.231162 4 1 0 -0.971472 0.764202 2.089716 5 6 0 -0.676839 2.681237 1.231172 6 1 0 -0.971480 3.276588 2.089732 7 6 0 -0.584128 3.303411 -0.166020 8 1 0 -0.633481 4.397576 -0.160520 9 6 0 0.674537 2.796492 -0.907730 10 1 0 0.643647 3.197413 -1.942200 11 1 0 1.611984 3.191723 -0.440743 12 6 0 0.674541 1.244350 -0.907741 13 1 0 0.643655 0.843442 -1.942217 14 1 0 1.611992 0.849120 -0.440759 15 6 0 -3.790318 2.020396 -0.062081 16 6 0 -1.730527 2.837201 -0.966217 17 6 0 -1.730522 1.203620 -0.966231 18 1 0 -4.827857 2.020396 -0.464572 19 1 0 -1.605452 3.129452 -2.014259 20 1 0 -1.605441 0.911385 -2.014277 21 1 0 -3.979246 2.020384 1.040531 22 8 0 -3.054497 0.840501 -0.506738 23 8 0 -3.054504 3.200305 -0.506716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095290 0.000000 3 C 1.532266 2.210091 0.000000 4 H 2.288925 2.536629 1.085533 0.000000 5 C 2.395672 3.341879 1.321670 2.121068 0.000000 6 H 3.418473 4.287096 2.121068 2.512387 1.085533 7 C 2.566000 3.660501 2.395672 3.418474 1.532266 8 H 3.660502 4.754329 3.341880 4.287098 2.210092 9 C 2.524705 3.494582 2.909610 3.977968 2.532667 10 H 3.273191 4.175810 3.897639 4.978501 3.475689 11 H 3.304842 4.208591 3.375022 4.355494 2.880036 12 C 1.546395 2.198342 2.532668 3.453208 2.909609 13 H 2.161825 2.499168 3.475690 4.344122 3.897639 14 H 2.216045 2.564125 2.880038 3.617292 3.375019 15 C 3.454934 3.953003 3.435540 3.762199 3.435544 16 C 2.522630 3.471884 2.849937 3.769909 2.441946 17 C 1.473738 2.070606 2.441947 3.179316 2.849943 18 H 4.443477 4.830752 4.532458 4.793132 4.532462 19 H 3.190754 4.066277 3.811507 4.779011 3.405296 20 H 2.118811 2.447285 3.405297 4.155278 3.811511 21 H 3.824750 4.276402 3.373266 3.424250 3.373272 22 O 2.495891 2.722984 2.990484 3.329622 3.473024 23 O 3.504956 4.316701 3.473016 4.124934 2.990481 6 7 8 9 10 6 H 0.000000 7 C 2.288925 0.000000 8 H 2.536630 1.095291 0.000000 9 C 3.453208 1.546396 2.198342 0.000000 10 H 4.344121 2.161824 2.499166 1.109874 0.000000 11 H 3.617291 2.216045 2.564122 1.119416 1.786641 12 C 3.977967 2.524705 3.494582 1.552142 2.210321 13 H 4.978501 3.273190 4.175810 2.210321 2.353971 14 H 4.355493 3.304841 4.208590 2.211140 2.950678 15 C 3.762202 3.454936 3.953010 4.610030 4.957848 16 C 3.179314 1.473737 2.070610 2.406119 2.592103 17 C 3.769914 2.522633 3.471890 2.885302 3.250293 18 H 4.793134 4.443479 4.830758 5.574500 5.788446 19 H 4.155276 2.118810 2.447287 2.556094 2.251279 20 H 4.779015 3.190757 4.066282 3.158540 3.207728 21 H 3.424256 3.824755 4.276413 5.104484 5.626120 22 O 4.124941 3.504960 4.316708 4.229940 4.614310 23 O 3.329618 2.495890 2.722988 3.772218 3.966982 11 12 13 14 15 11 H 0.000000 12 C 2.211143 0.000000 13 H 2.950680 1.109874 0.000000 14 H 2.342603 1.119417 1.786641 0.000000 15 C 5.540781 4.610027 4.957847 5.540779 0.000000 16 C 3.402086 2.885299 3.250291 3.924412 2.393192 17 C 3.924416 2.406118 2.592102 3.402086 2.393192 18 H 6.545543 5.574498 5.788445 6.545542 1.112874 19 H 3.582140 3.158538 3.207727 4.245911 3.132833 20 H 4.245913 2.556092 2.251275 3.582138 3.132836 21 H 5.901531 5.104481 5.626117 5.901527 1.118681 22 O 5.225768 3.772217 3.966981 4.666963 1.459899 23 O 4.666963 4.229936 4.614309 5.225764 1.459899 16 17 18 19 20 16 C 0.000000 17 C 1.633581 0.000000 18 H 3.242263 3.242263 0.000000 19 H 1.095193 2.196095 3.743719 0.000000 20 H 2.196098 1.095193 3.743722 2.218067 0.000000 21 H 3.122654 3.122652 1.727853 4.024509 4.024510 22 O 2.439432 1.447722 2.130431 3.100266 2.092238 23 O 1.447723 2.439433 2.130432 2.092238 3.100271 21 22 23 21 H 0.000000 22 O 2.154374 0.000000 23 O 2.154375 2.359804 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 0.755779 -1.283000 0.129235 2 1 0 0.706295 -2.377163 0.133407 3 6 0 0.625645 -0.660828 1.523440 4 1 0 0.308100 -1.256182 2.373793 5 6 0 0.625650 0.660842 1.523434 6 1 0 0.308105 1.256204 2.373782 7 6 0 0.755783 1.283000 0.129223 8 1 0 0.706305 2.377166 0.133386 9 6 0 2.033874 0.776066 -0.578477 10 1 0 2.030726 1.176976 -1.613408 11 1 0 2.958469 1.171298 -0.086534 12 6 0 2.033870 -0.776076 -0.578471 13 1 0 2.030721 -1.176995 -1.613399 14 1 0 2.958465 -1.171305 -0.086525 15 6 0 -2.452048 0.000003 0.147198 16 6 0 -0.368758 0.816787 -0.701410 17 6 0 -0.368761 -0.816794 -0.701406 18 1 0 -3.478426 0.000003 -0.282960 19 1 0 -0.215634 1.109026 -1.745727 20 1 0 -0.215634 -1.109042 -1.745720 21 1 0 -2.670464 0.000004 1.244349 22 8 0 -1.704579 -1.179901 -0.277563 23 8 0 -1.704575 1.179902 -0.277567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0175789 1.1478547 1.0420479 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.0967503694 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= 225 RedAO= T EigKep= 8.85D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000002 -0.013789 0.000001 Ang= 1.58 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=329173426. 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) = -500.578167880 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0097 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 0.016721917 -0.020195070 0.025951392 2 1 0.006728695 -0.000951613 0.005512515 3 6 -0.008094816 -0.020069385 -0.008882271 4 1 0.006591112 -0.001773885 0.001307761 5 6 -0.008095667 0.020069451 -0.008882495 6 1 0.006591240 0.001774010 0.001307978 7 6 0.016722975 0.020195165 0.025952587 8 1 0.006728214 0.000950462 0.005512308 9 6 0.014868149 0.008235414 -0.002478595 10 1 0.002524098 -0.003732475 0.007257998 11 1 -0.014933062 -0.004233619 -0.004873190 12 6 0.014869399 -0.008235138 -0.002478590 13 1 0.002523914 0.003732386 0.007258239 14 1 -0.014933208 0.004233349 -0.004873152 15 6 0.014240729 -0.000000028 -0.006431411 16 6 -0.040175399 -0.052296698 -0.018520726 17 6 -0.040174822 0.052297261 -0.018519037 18 1 0.013304462 0.000000218 -0.010912862 19 1 -0.005905200 0.008727113 0.000043428 20 1 -0.005905163 -0.008726883 0.000043625 21 1 0.017542525 0.000000296 -0.007335242 22 8 -0.000870075 0.019339143 0.007020012 23 8 -0.000870017 -0.019339474 0.007019730 ------------------------------------------------------------------- Cartesian Forces: Max 0.052297261 RMS 0.015551447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038773722 RMS 0.007643856 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 6.77D-03 DEPred=-1.84D-02 R=-3.68D-01 Trust test=-3.68D-01 RLast= 8.97D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60383. Iteration 1 RMS(Cart)= 0.04187095 RMS(Int)= 0.00189205 Iteration 2 RMS(Cart)= 0.00192978 RMS(Int)= 0.00067713 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00067712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06980 0.00068 -0.00454 0.00000 -0.00454 2.06525 R2 2.89556 -0.00865 -0.02242 0.00000 -0.02269 2.87287 R3 2.92226 0.00334 -0.01227 0.00000 -0.01229 2.90998 R4 2.78496 0.03877 0.14193 0.00000 0.14215 2.92711 R5 2.05136 0.00022 0.00157 0.00000 0.00157 2.05293 R6 2.49759 0.01733 -0.01414 0.00000 -0.01477 2.48282 R7 2.05136 0.00022 0.00157 0.00000 0.00157 2.05293 R8 2.89556 -0.00865 -0.02242 0.00000 -0.02269 2.87288 R9 2.06980 0.00067 -0.00455 0.00000 -0.00455 2.06525 R10 2.92226 0.00334 -0.01227 0.00000 -0.01229 2.90998 R11 2.78496 0.03877 0.14191 0.00000 0.14213 2.92709 R12 2.09736 -0.00818 -0.01464 0.00000 -0.01464 2.08272 R13 2.11539 -0.01603 -0.02792 0.00000 -0.02792 2.08747 R14 2.93312 0.00422 -0.00837 0.00000 -0.00843 2.92470 R15 2.09736 -0.00818 -0.01464 0.00000 -0.01464 2.08272 R16 2.11539 -0.01603 -0.02792 0.00000 -0.02792 2.08747 R17 2.10303 -0.00846 -0.00990 0.00000 -0.00990 2.09313 R18 2.11400 -0.01019 -0.01476 0.00000 -0.01476 2.09924 R19 2.75881 -0.03005 -0.05396 0.00000 -0.05363 2.70518 R20 2.75881 -0.03005 -0.05396 0.00000 -0.05363 2.70518 R21 3.08702 -0.02273 -0.06525 0.00000 -0.06496 3.02206 R22 2.06961 0.00161 0.00495 0.00000 0.00495 2.07457 R23 2.73580 -0.02173 -0.04942 0.00000 -0.04952 2.68628 R24 2.06962 0.00161 0.00495 0.00000 0.00495 2.07457 R25 2.73580 -0.02173 -0.04942 0.00000 -0.04952 2.68627 A1 1.98049 -0.00202 0.03203 0.00000 0.03359 2.01408 A2 1.94610 -0.00019 0.01978 0.00000 0.02172 1.96782 A3 1.85844 0.00490 -0.03444 0.00000 -0.03458 1.82385 A4 1.93211 -0.00155 0.04848 0.00000 0.05058 1.98269 A5 1.89609 -0.00069 -0.04598 0.00000 -0.04664 1.84945 A6 1.84317 -0.00005 -0.04257 0.00000 -0.04354 1.79962 A7 2.11171 -0.00021 -0.00043 0.00000 -0.00062 2.11109 A8 1.98892 0.00001 0.01496 0.00000 0.01536 2.00428 A9 2.15130 0.00098 -0.01286 0.00000 -0.01310 2.13821 A10 2.15130 0.00098 -0.01286 0.00000 -0.01310 2.13820 A11 1.98892 0.00001 0.01496 0.00000 0.01536 2.00428 A12 2.11171 -0.00021 -0.00043 0.00000 -0.00062 2.11109 A13 1.98049 -0.00202 0.03202 0.00000 0.03359 2.01408 A14 1.93211 -0.00155 0.04848 0.00000 0.05058 1.98269 A15 1.89609 -0.00069 -0.04598 0.00000 -0.04664 1.84945 A16 1.94610 -0.00018 0.01978 0.00000 0.02172 1.96782 A17 1.85844 0.00490 -0.03444 0.00000 -0.03458 1.82386 A18 1.84317 -0.00005 -0.04257 0.00000 -0.04354 1.79963 A19 1.88177 0.00220 0.01286 0.00000 0.01279 1.89456 A20 1.94528 -0.00297 -0.01167 0.00000 -0.01178 1.93350 A21 1.90478 0.00071 0.01130 0.00000 0.01160 1.91639 A22 1.85938 -0.00002 -0.00803 0.00000 -0.00801 1.85138 A23 1.94038 -0.00110 -0.00501 0.00000 -0.00514 1.93524 A24 1.93165 0.00113 0.00002 0.00000 0.00006 1.93171 A25 1.90479 0.00071 0.01130 0.00000 0.01160 1.91639 A26 1.88177 0.00220 0.01286 0.00000 0.01279 1.89456 A27 1.94528 -0.00297 -0.01167 0.00000 -0.01178 1.93350 A28 1.94038 -0.00110 -0.00501 0.00000 -0.00514 1.93524 A29 1.93164 0.00113 0.00002 0.00000 0.00006 1.93170 A30 1.85938 -0.00002 -0.00803 0.00000 -0.00801 1.85137 A31 1.77115 0.01570 0.05397 0.00000 0.05392 1.82508 A32 1.93879 -0.00762 -0.02296 0.00000 -0.02314 1.91565 A33 1.93879 -0.00762 -0.02296 0.00000 -0.02314 1.91565 A34 1.96635 -0.00782 -0.01150 0.00000 -0.01143 1.95492 A35 1.96635 -0.00782 -0.01150 0.00000 -0.01143 1.95492 A36 1.88221 0.01401 0.01421 0.00000 0.01440 1.89660 A37 1.89267 0.00162 0.00364 0.00000 0.00400 1.89668 A38 1.92446 0.00155 -0.07716 0.00000 -0.07704 1.84743 A39 2.04847 -0.00503 -0.04751 0.00000 -0.04706 2.00141 A40 1.84091 0.00240 0.10197 0.00000 0.10198 1.94289 A41 1.82432 0.00148 0.00486 0.00000 0.00499 1.82931 A42 1.91904 -0.00116 0.02480 0.00000 0.02851 1.94754 A43 1.89267 0.00162 0.00364 0.00000 0.00400 1.89667 A44 1.92447 0.00155 -0.07716 0.00000 -0.07704 1.84742 A45 2.04847 -0.00503 -0.04751 0.00000 -0.04706 2.00142 A46 1.84091 0.00240 0.10197 0.00000 0.10198 1.94289 A47 1.82432 0.00148 0.00486 0.00000 0.00499 1.82931 A48 1.91904 -0.00116 0.02480 0.00000 0.02851 1.94755 A49 1.93360 -0.00847 -0.01066 0.00000 -0.01091 1.92269 A50 1.93360 -0.00847 -0.01066 0.00000 -0.01091 1.92269 D1 -0.20901 0.00044 0.04164 0.00000 0.04108 -0.16792 D2 -3.09292 -0.00285 0.03655 0.00000 0.03618 -3.05674 D3 -2.41250 0.00355 -0.06724 0.00000 -0.06658 -2.47907 D4 0.98677 0.00026 -0.07233 0.00000 -0.07148 0.91529 D5 1.85434 0.00487 -0.01355 0.00000 -0.01348 1.84086 D6 -1.02958 0.00158 -0.01864 0.00000 -0.01838 -1.04796 D7 3.12165 0.00347 -0.04225 0.00000 -0.04221 3.07944 D8 1.01201 0.00308 -0.05097 0.00000 -0.05069 0.96132 D9 -1.02277 0.00343 -0.04232 0.00000 -0.04204 -1.06481 D10 -0.93901 -0.00057 0.06932 0.00000 0.06855 -0.87047 D11 -3.04865 -0.00096 0.06061 0.00000 0.06006 -2.98859 D12 1.19976 -0.00061 0.06926 0.00000 0.06871 1.26847 D13 1.11009 -0.00220 0.01271 0.00000 0.01264 1.12273 D14 -0.99954 -0.00260 0.00399 0.00000 0.00415 -0.99539 D15 -3.03433 -0.00224 0.01264 0.00000 0.01281 -3.02152 D16 3.11040 -0.00053 0.00389 0.00000 0.00366 3.11406 D17 -1.16528 0.00409 0.08379 0.00000 0.08463 -1.08064 D18 1.04993 -0.00040 0.02456 0.00000 0.02412 1.07405 D19 0.97135 -0.00060 0.00767 0.00000 0.00767 0.97902 D20 2.97885 0.00401 0.08757 0.00000 0.08864 3.06750 D21 -1.08913 -0.00047 0.02834 0.00000 0.02813 -1.06099 D22 -1.10187 0.00158 -0.00666 0.00000 -0.00680 -1.10868 D23 0.90563 0.00620 0.07324 0.00000 0.07417 0.97980 D24 3.12084 0.00171 0.01401 0.00000 0.01366 3.13450 D25 2.87727 0.00317 0.00730 0.00000 0.00718 2.88444 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.87727 -0.00317 -0.00730 0.00000 -0.00717 -2.88444 D29 3.09292 0.00284 -0.03654 0.00000 -0.03618 3.05674 D30 -0.98678 -0.00026 0.07233 0.00000 0.07148 -0.91530 D31 1.02957 -0.00158 0.01864 0.00000 0.01839 1.04796 D32 0.20901 -0.00045 -0.04163 0.00000 -0.04108 0.16793 D33 2.41250 -0.00355 0.06724 0.00000 0.06657 2.47907 D34 -1.85433 -0.00487 0.01355 0.00000 0.01348 -1.84085 D35 3.04865 0.00096 -0.06061 0.00000 -0.06006 2.98859 D36 -1.19975 0.00061 -0.06925 0.00000 -0.06871 -1.26847 D37 0.93902 0.00057 -0.06932 0.00000 -0.06855 0.87047 D38 -1.01202 -0.00308 0.05096 0.00000 0.05069 -0.96133 D39 1.02277 -0.00343 0.04232 0.00000 0.04204 1.06480 D40 -3.12165 -0.00347 0.04225 0.00000 0.04220 -3.07945 D41 0.99955 0.00260 -0.00400 0.00000 -0.00416 0.99539 D42 3.03433 0.00224 -0.01265 0.00000 -0.01281 3.02151 D43 -1.11009 0.00220 -0.01271 0.00000 -0.01265 -1.12273 D44 -0.97135 0.00060 -0.00767 0.00000 -0.00767 -0.97902 D45 -2.97886 -0.00401 -0.08757 0.00000 -0.08865 -3.06750 D46 1.08913 0.00047 -0.02834 0.00000 -0.02813 1.06099 D47 -3.11041 0.00053 -0.00389 0.00000 -0.00366 -3.11407 D48 1.16527 -0.00409 -0.08379 0.00000 -0.08463 1.08064 D49 -1.04993 0.00040 -0.02456 0.00000 -0.02412 -1.07405 D50 1.10187 -0.00158 0.00666 0.00000 0.00681 1.10867 D51 -0.90564 -0.00620 -0.07324 0.00000 -0.07417 -0.97981 D52 -3.12084 -0.00171 -0.01401 0.00000 -0.01366 -3.13450 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.07345 0.00249 0.02011 0.00000 0.02007 2.09352 D55 -2.14693 0.00249 0.00703 0.00000 0.00693 -2.14000 D56 -2.07345 -0.00249 -0.02011 0.00000 -0.02007 -2.09352 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06281 0.00001 -0.01308 0.00000 -0.01315 2.04966 D59 2.14693 -0.00249 -0.00703 0.00000 -0.00693 2.14000 D60 -2.06281 -0.00001 0.01308 0.00000 0.01314 -2.04966 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.34545 -0.00442 -0.04372 0.00000 -0.04364 2.30180 D63 -1.96398 0.00563 0.00170 0.00000 0.00175 -1.96223 D64 0.21706 0.00055 -0.01061 0.00000 -0.01024 0.20682 D65 -2.34544 0.00442 0.04372 0.00000 0.04364 -2.30180 D66 1.96398 -0.00563 -0.00170 0.00000 -0.00176 1.96223 D67 -0.21706 -0.00055 0.01061 0.00000 0.01024 -0.20682 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.06140 -0.00386 0.03379 0.00000 0.03351 -2.02789 D70 2.19816 -0.00422 -0.05152 0.00000 -0.05082 2.14734 D71 2.06140 0.00386 -0.03379 0.00000 -0.03351 2.02790 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.02363 -0.00036 -0.08531 0.00000 -0.08432 -2.10795 D74 -2.19815 0.00422 0.05152 0.00000 0.05082 -2.14733 D75 2.02363 0.00036 0.08532 0.00000 0.08433 2.10796 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.96544 -0.00104 0.01158 0.00000 0.01144 -1.95401 D78 0.13139 -0.00089 -0.00740 0.00000 -0.00722 0.12417 D79 2.09990 0.00211 0.13007 0.00000 0.12913 2.22904 D80 1.96544 0.00104 -0.01158 0.00000 -0.01144 1.95400 D81 -0.13139 0.00089 0.00740 0.00000 0.00722 -0.12417 D82 -2.09991 -0.00211 -0.13007 0.00000 -0.12914 -2.22904 Item Value Threshold Converged? Maximum Force 0.038774 0.000450 NO RMS Force 0.007644 0.000300 NO Maximum Displacement 0.213058 0.001800 NO RMS Displacement 0.041725 0.001200 NO Predicted change in Energy=-5.302578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555453 0.724924 -0.139777 2 1 0 -0.636965 -0.364685 -0.162260 3 6 0 -0.726320 1.363474 1.229254 4 1 0 -1.067243 0.779602 2.079578 5 6 0 -0.726324 2.677327 1.229263 6 1 0 -1.067253 3.261185 2.079594 7 6 0 -0.555467 3.315895 -0.139762 8 1 0 -0.636984 4.405505 -0.162230 9 6 0 0.668600 2.794261 -0.914895 10 1 0 0.625589 3.187097 -1.943737 11 1 0 1.604916 3.184341 -0.477420 12 6 0 0.668607 1.246579 -0.914905 13 1 0 0.625600 0.853756 -1.943752 14 1 0 1.604928 0.856505 -0.477435 15 6 0 -3.729443 2.020398 -0.038142 16 6 0 -1.749219 2.820015 -0.993172 17 6 0 -1.749217 1.220809 -0.993187 18 1 0 -4.758895 2.020400 -0.446905 19 1 0 -1.582703 3.219149 -2.002211 20 1 0 -1.582693 0.821690 -2.002231 21 1 0 -3.866501 2.020386 1.064238 22 8 0 -3.028694 0.857399 -0.491614 23 8 0 -3.028699 3.183409 -0.491591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092885 0.000000 3 C 1.520259 2.220547 0.000000 4 H 2.278257 2.553501 1.086363 0.000000 5 C 2.390679 3.346365 1.313854 2.107279 0.000000 6 H 3.408836 4.284622 2.107278 2.481583 1.086363 7 C 2.590971 3.681551 2.390679 3.408837 1.520260 8 H 3.681552 4.770190 3.346366 4.284623 2.220547 9 C 2.526118 3.499986 2.930927 4.004856 2.560645 10 H 3.272832 4.169275 3.901427 4.984855 3.486469 11 H 3.290885 4.209624 3.415107 4.411512 2.933344 12 C 1.539893 2.206165 2.560645 3.492588 2.930926 13 H 2.160048 2.500476 3.486469 4.365592 3.901427 14 H 2.190564 2.572298 2.933346 3.699287 3.415105 15 C 3.429693 3.907358 3.325145 3.620997 3.325146 16 C 2.557883 3.474167 2.847282 3.751022 2.450692 17 C 1.548962 2.107448 2.450698 3.178308 2.847287 18 H 4.409253 4.770740 4.416190 4.642305 4.416189 19 H 3.277966 4.138080 3.823518 4.783104 3.386647 20 H 2.129159 2.384823 3.386650 4.114441 3.823521 21 H 3.753786 4.197947 3.212398 3.225880 3.212400 22 O 2.501651 2.705981 2.918635 3.234868 3.402127 23 O 3.504977 4.291599 3.402121 4.029455 2.918628 6 7 8 9 10 6 H 0.000000 7 C 2.278258 0.000000 8 H 2.553502 1.092886 0.000000 9 C 3.492588 1.539894 2.206164 0.000000 10 H 4.365592 2.160048 2.500475 1.102128 0.000000 11 H 3.699285 2.190564 2.572295 1.104642 1.763286 12 C 4.004855 2.526118 3.499985 1.547682 2.196806 13 H 4.984854 3.272831 4.169276 2.196806 2.333341 14 H 4.411511 3.290885 4.209623 2.196129 2.922466 15 C 3.620995 3.429688 3.907356 4.550862 4.894771 16 C 3.178301 1.548951 2.107442 2.419224 2.584190 17 C 3.751025 2.557881 3.474167 2.885779 3.226381 18 H 4.642302 4.409246 4.770736 5.502325 5.709147 19 H 4.114436 2.129152 2.384817 2.535971 2.209298 20 H 4.783106 3.277963 4.138079 3.184597 3.236523 21 H 3.225882 3.753785 4.197951 5.008292 5.530642 22 O 4.029460 3.504976 4.291600 4.195306 4.570551 23 O 3.234859 2.501642 2.705975 3.741744 3.932246 11 12 13 14 15 11 H 0.000000 12 C 2.196130 0.000000 13 H 2.922468 1.102128 0.000000 14 H 2.327836 1.104642 1.763286 0.000000 15 C 5.477509 4.550863 4.894773 5.477512 0.000000 16 C 3.413057 2.885777 3.226382 3.920671 2.339392 17 C 3.920673 2.419228 2.584193 3.413064 2.339391 18 H 6.469450 5.502327 5.709150 6.469453 1.107637 19 H 3.533711 3.184598 3.236527 4.250649 3.146913 20 H 4.250649 2.535973 2.209299 3.533714 3.146916 21 H 5.802404 5.008292 5.530641 5.802405 1.110867 22 O 5.185094 3.741747 3.932249 4.633644 1.431521 23 O 4.633637 4.195304 4.570553 5.185092 1.431521 16 17 18 19 20 16 C 0.000000 17 C 1.599206 0.000000 18 H 3.161636 3.161635 0.000000 19 H 1.097814 2.244820 3.734190 0.000000 20 H 2.244824 1.097814 3.734194 2.397460 0.000000 21 H 3.058631 3.058629 1.754971 4.006978 4.006979 22 O 2.395929 1.421515 2.085225 3.154466 2.091448 23 O 1.421516 2.395928 2.085226 2.091448 3.154471 21 22 23 21 H 0.000000 22 O 2.115452 0.000000 23 O 2.115453 2.326010 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 0.778547 -1.295486 0.166441 2 1 0 0.698089 -2.385095 0.140435 3 6 0 0.548152 -0.656924 1.526715 4 1 0 0.170474 -1.240787 2.361370 5 6 0 0.548153 0.656930 1.526712 6 1 0 0.170473 1.240796 2.361363 7 6 0 0.778542 1.295485 0.166433 8 1 0 0.698087 2.385095 0.140423 9 6 0 2.035242 0.773840 -0.554586 10 1 0 2.037133 1.166667 -1.584328 11 1 0 2.951593 1.163920 -0.076703 12 6 0 2.035243 -0.773842 -0.554581 13 1 0 2.037135 -1.166674 -1.584322 14 1 0 2.951596 -1.163916 -0.076698 15 6 0 -2.396851 0.000000 0.129574 16 6 0 -0.376865 0.799601 -0.738212 17 6 0 -0.376868 -0.799604 -0.738213 18 1 0 -3.407501 0.000002 -0.323688 19 1 0 -0.166509 1.198727 -1.739033 20 1 0 -0.166507 -1.198733 -1.739032 21 1 0 -2.581845 -0.000002 1.224930 22 8 0 -1.677000 -1.163006 -0.292903 23 8 0 -1.676997 1.163005 -0.292900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183540 1.1676696 1.0627439 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.3565046737 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= 225 RedAO= T EigKep= 8.89D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000001 -0.005275 0.000000 Ang= 0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000001 0.008516 -0.000001 Ang= -0.98 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.589151977 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0094 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 -0.014912092 -0.000270409 -0.000373288 2 1 0.007434207 -0.001402031 0.007023385 3 6 -0.001583305 -0.032660836 -0.005686371 4 1 0.006028973 -0.002035898 0.000874691 5 6 -0.001584114 0.032660915 -0.005686232 6 1 0.006028999 0.002036002 0.000874765 7 6 -0.014908201 0.000271620 -0.000370528 8 1 0.007434047 0.001401502 0.007023388 9 6 0.013288499 0.007065427 0.003187993 10 1 0.000824774 -0.001242027 0.003419330 11 1 -0.006178407 -0.002163933 -0.001455038 12 6 0.013289268 -0.007065251 0.003187966 13 1 0.000824651 0.001241968 0.003419428 14 1 -0.006178507 0.002163761 -0.001455041 15 6 -0.001660312 -0.000000028 -0.004098037 16 6 -0.000186666 -0.025447572 -0.000850200 17 6 -0.000183005 0.025446421 -0.000846434 18 1 0.007200398 0.000000103 -0.005274480 19 1 -0.009922631 0.000465265 -0.001488365 20 1 -0.009922705 -0.000465136 -0.001488338 21 1 0.011292213 0.000000197 -0.004583239 22 8 -0.003212855 0.008623253 0.002322267 23 8 -0.003213227 -0.008623313 0.002322377 ------------------------------------------------------------------- Cartesian Forces: Max 0.032660915 RMS 0.008896542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025319785 RMS 0.004336589 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00755 0.01122 0.01309 0.02156 Eigenvalues --- 0.02221 0.02440 0.02547 0.02707 0.03320 Eigenvalues --- 0.04021 0.04352 0.04962 0.05196 0.05260 Eigenvalues --- 0.05525 0.05822 0.05827 0.06762 0.06862 Eigenvalues --- 0.06907 0.06913 0.07752 0.07889 0.07987 Eigenvalues --- 0.07994 0.08797 0.09127 0.09355 0.10891 Eigenvalues --- 0.11728 0.11896 0.12119 0.12449 0.12565 Eigenvalues --- 0.14963 0.15444 0.17332 0.19412 0.19890 Eigenvalues --- 0.25743 0.28501 0.28658 0.31009 0.32464 Eigenvalues --- 0.32704 0.33060 0.33132 0.33965 0.34648 Eigenvalues --- 0.34903 0.34961 0.35265 0.35277 0.35998 Eigenvalues --- 0.36658 0.36824 0.37436 0.39316 0.40620 Eigenvalues --- 0.41405 0.43909 0.81382 RFO step: Lambda=-2.92608848D-02 EMin= 5.93495378D-03 Quartic linear search produced a step of -0.00180. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.07267554 RMS(Int)= 0.00193879 Iteration 2 RMS(Cart)= 0.00224241 RMS(Int)= 0.00103250 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00103250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06525 0.00070 -0.00001 0.00197 0.00196 2.06721 R2 2.87287 -0.00877 -0.00003 0.02921 0.02923 2.90210 R3 2.90998 0.00369 -0.00001 0.01347 0.01346 2.92344 R4 2.92711 0.01119 0.00017 0.15976 0.15990 3.08701 R5 2.05293 -0.00011 0.00000 0.00096 0.00096 2.05389 R6 2.48282 0.02532 -0.00002 0.08018 0.08027 2.56309 R7 2.05293 -0.00011 0.00000 0.00096 0.00096 2.05389 R8 2.87288 -0.00877 -0.00003 0.02921 0.02923 2.90210 R9 2.06525 0.00070 -0.00001 0.00197 0.00196 2.06722 R10 2.90998 0.00369 -0.00001 0.01347 0.01346 2.92344 R11 2.92709 0.01120 0.00017 0.15981 0.15994 3.08703 R12 2.08272 -0.00367 -0.00002 -0.00899 -0.00901 2.07371 R13 2.08747 -0.00658 -0.00003 -0.01630 -0.01633 2.07114 R14 2.92470 0.00358 -0.00001 0.01763 0.01764 2.94233 R15 2.08272 -0.00367 -0.00002 -0.00899 -0.00901 2.07371 R16 2.08747 -0.00658 -0.00003 -0.01630 -0.01633 2.07114 R17 2.09313 -0.00475 -0.00001 0.00644 0.00643 2.09956 R18 2.09924 -0.00594 -0.00002 0.00012 0.00011 2.09934 R19 2.70518 -0.01341 -0.00006 -0.06828 -0.06840 2.63678 R20 2.70518 -0.01341 -0.00006 -0.06828 -0.06840 2.63678 R21 3.02206 -0.01376 -0.00008 -0.01156 -0.01168 3.01038 R22 2.07457 0.00003 0.00001 0.01026 0.01026 2.08483 R23 2.68628 -0.00630 -0.00006 -0.03318 -0.03322 2.65305 R24 2.07457 0.00003 0.00001 0.01026 0.01026 2.08483 R25 2.68627 -0.00630 -0.00006 -0.03318 -0.03323 2.65305 A1 2.01408 -0.00281 0.00003 -0.02912 -0.03262 1.98146 A2 1.96782 -0.00080 0.00002 -0.02030 -0.02485 1.94298 A3 1.82385 0.00486 -0.00004 0.04200 0.04262 1.86648 A4 1.98269 -0.00304 0.00005 -0.06164 -0.06452 1.91817 A5 1.84945 0.00089 -0.00005 0.03251 0.03428 1.88373 A6 1.79962 0.00265 -0.00005 0.06547 0.06606 1.86568 A7 2.11109 0.00015 0.00000 -0.00751 -0.00747 2.10363 A8 2.00428 -0.00215 0.00002 -0.01406 -0.01477 1.98951 A9 2.13821 0.00232 -0.00001 0.02938 0.02961 2.16781 A10 2.13820 0.00232 -0.00001 0.02939 0.02961 2.16781 A11 2.00428 -0.00215 0.00002 -0.01406 -0.01477 1.98951 A12 2.11109 0.00015 0.00000 -0.00751 -0.00746 2.10363 A13 2.01408 -0.00281 0.00003 -0.02912 -0.03262 1.98146 A14 1.98269 -0.00304 0.00005 -0.06164 -0.06451 1.91817 A15 1.84945 0.00089 -0.00005 0.03251 0.03427 1.88372 A16 1.96782 -0.00080 0.00002 -0.02030 -0.02484 1.94297 A17 1.82386 0.00486 -0.00004 0.04201 0.04263 1.86649 A18 1.79963 0.00265 -0.00005 0.06546 0.06605 1.86568 A19 1.89456 0.00069 0.00002 -0.00733 -0.00705 1.88751 A20 1.93350 -0.00113 -0.00001 0.00569 0.00593 1.93943 A21 1.91639 0.00013 0.00001 0.00085 0.00000 1.91639 A22 1.85138 0.00012 -0.00001 0.00516 0.00502 1.85640 A23 1.93524 -0.00165 -0.00001 -0.00232 -0.00240 1.93284 A24 1.93171 0.00180 0.00000 -0.00204 -0.00150 1.93021 A25 1.91639 0.00013 0.00001 0.00085 0.00000 1.91639 A26 1.89456 0.00069 0.00002 -0.00733 -0.00705 1.88750 A27 1.93350 -0.00113 -0.00001 0.00569 0.00593 1.93943 A28 1.93524 -0.00165 -0.00001 -0.00232 -0.00240 1.93284 A29 1.93170 0.00180 0.00000 -0.00204 -0.00150 1.93021 A30 1.85137 0.00012 -0.00001 0.00516 0.00502 1.85640 A31 1.82508 0.00911 0.00006 0.01258 0.01265 1.83773 A32 1.91565 -0.00314 -0.00003 0.01628 0.01665 1.93230 A33 1.91565 -0.00314 -0.00003 0.01628 0.01665 1.93230 A34 1.95492 -0.00390 -0.00001 -0.00876 -0.00958 1.94533 A35 1.95492 -0.00390 -0.00001 -0.00876 -0.00958 1.94534 A36 1.89660 0.00483 0.00002 -0.02467 -0.02459 1.87201 A37 1.89668 0.00241 0.00000 -0.01070 -0.01092 1.88576 A38 1.84743 0.00392 -0.00009 0.07745 0.07789 1.92531 A39 2.00141 -0.00235 -0.00006 0.03254 0.03246 2.03388 A40 1.94289 -0.00184 0.00012 -0.02691 -0.02777 1.91512 A41 1.82931 0.00054 0.00001 -0.02336 -0.02344 1.80587 A42 1.94754 -0.00276 0.00002 -0.05231 -0.05497 1.89257 A43 1.89667 0.00241 0.00000 -0.01070 -0.01091 1.88576 A44 1.84742 0.00392 -0.00009 0.07745 0.07789 1.92531 A45 2.00142 -0.00235 -0.00006 0.03254 0.03246 2.03388 A46 1.94289 -0.00184 0.00012 -0.02692 -0.02777 1.91512 A47 1.82931 0.00054 0.00001 -0.02336 -0.02344 1.80587 A48 1.94755 -0.00276 0.00002 -0.05231 -0.05497 1.89257 A49 1.92269 -0.00303 -0.00001 0.03683 0.03693 1.95962 A50 1.92269 -0.00303 -0.00001 0.03683 0.03693 1.95962 D1 -0.16792 -0.00099 0.00005 -0.01947 -0.01871 -0.18663 D2 -3.05674 -0.00269 0.00004 -0.05651 -0.05570 -3.11244 D3 -2.47907 0.00627 -0.00008 0.10528 0.10357 -2.37551 D4 0.91529 0.00457 -0.00009 0.06824 0.06658 0.98187 D5 1.84086 0.00406 -0.00002 0.03796 0.03818 1.87904 D6 -1.04796 0.00236 -0.00002 0.00092 0.00119 -1.04677 D7 3.07944 0.00260 -0.00005 0.05456 0.05323 3.13267 D8 0.96132 0.00411 -0.00006 0.06147 0.06054 1.02186 D9 -1.06481 0.00419 -0.00005 0.05637 0.05533 -1.00948 D10 -0.87047 -0.00540 0.00008 -0.07034 -0.06934 -0.93981 D11 -2.98859 -0.00388 0.00007 -0.06342 -0.06203 -3.05062 D12 1.26847 -0.00380 0.00008 -0.06853 -0.06724 1.20122 D13 1.12273 -0.00417 0.00002 -0.02157 -0.02258 1.10016 D14 -0.99539 -0.00266 0.00000 -0.01466 -0.01526 -1.01065 D15 -3.02152 -0.00258 0.00001 -0.01976 -0.02048 -3.04199 D16 3.11406 0.00031 0.00000 0.00700 0.00643 3.12049 D17 -1.08064 0.00155 0.00010 0.01243 0.01138 -1.06926 D18 1.07405 -0.00059 0.00003 0.02385 0.02397 1.09802 D19 0.97902 0.00066 0.00001 0.00351 0.00358 0.98260 D20 3.06750 0.00191 0.00010 0.00894 0.00853 3.07603 D21 -1.06099 -0.00023 0.00003 0.02036 0.02111 -1.03988 D22 -1.10868 0.00248 -0.00001 0.02869 0.02866 -1.08002 D23 0.97980 0.00373 0.00008 0.03411 0.03361 1.01341 D24 3.13450 0.00159 0.00002 0.04554 0.04619 -3.10250 D25 2.88444 0.00137 0.00001 0.03160 0.03224 2.91669 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.88444 -0.00137 -0.00001 -0.03160 -0.03225 -2.91669 D29 3.05674 0.00269 -0.00004 0.05651 0.05570 3.11244 D30 -0.91530 -0.00457 0.00009 -0.06824 -0.06657 -0.98188 D31 1.04796 -0.00236 0.00002 -0.00093 -0.00120 1.04676 D32 0.16793 0.00099 -0.00005 0.01946 0.01871 0.18664 D33 2.47907 -0.00627 0.00008 -0.10528 -0.10357 2.37551 D34 -1.84085 -0.00406 0.00002 -0.03797 -0.03819 -1.87904 D35 2.98859 0.00388 -0.00007 0.06342 0.06203 3.05062 D36 -1.26847 0.00380 -0.00008 0.06853 0.06724 -1.20122 D37 0.87047 0.00540 -0.00008 0.07034 0.06934 0.93981 D38 -0.96133 -0.00411 0.00006 -0.06147 -0.06054 -1.02187 D39 1.06480 -0.00419 0.00005 -0.05636 -0.05533 1.00947 D40 -3.07945 -0.00260 0.00005 -0.05456 -0.05323 -3.13268 D41 0.99539 0.00266 0.00000 0.01466 0.01527 1.01066 D42 3.02151 0.00258 -0.00001 0.01977 0.02049 3.04200 D43 -1.12273 0.00417 -0.00002 0.02158 0.02258 -1.10015 D44 -0.97902 -0.00066 -0.00001 -0.00351 -0.00357 -0.98260 D45 -3.06750 -0.00191 -0.00010 -0.00894 -0.00853 -3.07603 D46 1.06099 0.00023 -0.00003 -0.02037 -0.02112 1.03988 D47 -3.11407 -0.00031 0.00000 -0.00700 -0.00643 -3.12050 D48 1.08064 -0.00155 -0.00010 -0.01243 -0.01138 1.06926 D49 -1.07405 0.00059 -0.00003 -0.02386 -0.02397 -1.09802 D50 1.10867 -0.00248 0.00001 -0.02869 -0.02866 1.08002 D51 -0.97981 -0.00373 -0.00008 -0.03411 -0.03361 -1.01342 D52 -3.13450 -0.00159 -0.00002 -0.04555 -0.04620 3.10249 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09352 -0.00011 0.00002 -0.01004 -0.01027 2.08325 D55 -2.14000 0.00014 0.00001 -0.00638 -0.00648 -2.14648 D56 -2.09352 0.00011 -0.00002 0.01005 0.01027 -2.08325 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.04966 0.00025 -0.00002 0.00366 0.00379 2.05345 D59 2.14000 -0.00014 -0.00001 0.00638 0.00648 2.14648 D60 -2.04966 -0.00025 0.00002 -0.00366 -0.00379 -2.05345 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.30180 -0.00193 -0.00005 0.00510 0.00483 2.30663 D63 -1.96223 0.00501 0.00000 0.02551 0.02508 -1.93715 D64 0.20682 0.00082 -0.00001 -0.00942 -0.01015 0.19667 D65 -2.30180 0.00193 0.00005 -0.00510 -0.00483 -2.30663 D66 1.96223 -0.00501 0.00000 -0.02551 -0.02507 1.93715 D67 -0.20682 -0.00082 0.00001 0.00942 0.01015 -0.19667 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.02789 -0.00516 0.00004 -0.07234 -0.07194 -2.09983 D70 2.14734 -0.00118 -0.00006 0.01935 0.01922 2.16656 D71 2.02790 0.00516 -0.00004 0.07234 0.07194 2.09983 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.10795 0.00398 -0.00010 0.09169 0.09116 -2.01680 D74 -2.14733 0.00118 0.00006 -0.01934 -0.01922 -2.16655 D75 2.10796 -0.00398 0.00010 -0.09169 -0.09116 2.01680 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.95401 -0.00193 0.00001 0.00653 0.00698 -1.94703 D78 0.12417 0.00009 -0.00001 -0.00423 -0.00473 0.11944 D79 2.22904 -0.00328 0.00015 -0.07933 -0.07682 2.15222 D80 1.95400 0.00193 -0.00001 -0.00653 -0.00697 1.94703 D81 -0.12417 -0.00009 0.00001 0.00423 0.00473 -0.11944 D82 -2.22904 0.00329 -0.00015 0.07933 0.07682 -2.15223 Item Value Threshold Converged? Maximum Force 0.025320 0.000450 NO RMS Force 0.004337 0.000300 NO Maximum Displacement 0.343003 0.001800 NO RMS Displacement 0.073422 0.001200 NO Predicted change in Energy=-1.675421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549860 0.717849 -0.156309 2 1 0 -0.579650 -0.375649 -0.149870 3 6 0 -0.653523 1.342239 1.242920 4 1 0 -0.918167 0.731217 2.101935 5 6 0 -0.653523 2.698568 1.242932 6 1 0 -0.918172 3.309574 2.101956 7 6 0 -0.549863 3.322979 -0.156289 8 1 0 -0.579653 4.416478 -0.149832 9 6 0 0.716221 2.798929 -0.874389 10 1 0 0.712647 3.187606 -1.900605 11 1 0 1.626639 3.184417 -0.401367 12 6 0 0.716221 1.241914 -0.874400 13 1 0 0.712648 0.853251 -1.900623 14 1 0 1.626641 0.856423 -0.401385 15 6 0 -3.802139 2.020394 -0.081926 16 6 0 -1.834564 2.816923 -1.029247 17 6 0 -1.834555 1.223899 -1.029257 18 1 0 -4.839373 2.020391 -0.480109 19 1 0 -1.764212 3.189340 -2.065348 20 1 0 -1.764195 0.851492 -2.065360 21 1 0 -3.912614 2.020384 1.023491 22 8 0 -3.103387 0.896891 -0.525116 23 8 0 -3.103400 3.143912 -0.525098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093923 0.000000 3 C 1.535725 2.212794 0.000000 4 H 2.288120 2.531871 1.086872 0.000000 5 C 2.427317 3.375820 1.356329 2.162958 0.000000 6 H 3.457232 4.331996 2.162959 2.578357 1.086872 7 C 2.605130 3.698754 2.427316 3.457232 1.535726 8 H 3.698754 4.792127 3.375819 4.331996 2.212795 9 C 2.539585 3.504591 2.912239 3.975569 2.523750 10 H 3.276614 4.175153 3.892756 4.971290 3.462283 11 H 3.298660 4.195835 3.361017 4.331367 2.852877 12 C 1.547017 2.195618 2.523748 3.433745 2.912238 13 H 2.157520 2.499073 3.462281 4.323762 3.892756 14 H 2.194635 2.539485 2.852876 3.571881 3.361015 15 C 3.504208 4.016226 3.482656 3.840380 3.482664 16 C 2.611245 3.541276 2.955046 3.872241 2.563526 17 C 1.633575 2.215099 2.563519 3.299525 2.955051 18 H 4.494595 4.898501 4.577124 4.868755 4.577132 19 H 3.350724 4.216799 3.948424 4.911660 3.524089 20 H 2.266483 2.564786 3.524080 4.254007 3.948426 21 H 3.794291 4.269239 3.336121 3.433905 3.336130 22 O 2.586228 2.851213 3.053870 3.421115 3.517651 23 O 3.541519 4.347116 3.517643 4.183018 3.053876 6 7 8 9 10 6 H 0.000000 7 C 2.288122 0.000000 8 H 2.531872 1.093923 0.000000 9 C 3.433747 1.547017 2.195617 0.000000 10 H 4.323765 2.157521 2.499074 1.097362 0.000000 11 H 3.571883 2.194635 2.539481 1.095998 1.755878 12 C 3.975569 2.539583 3.504588 1.557014 2.199733 13 H 4.971290 3.276612 4.175152 2.199734 2.334355 14 H 4.331366 3.298657 4.195831 2.196799 2.918469 15 C 3.840390 3.504220 4.016248 4.652922 5.005324 16 C 3.299532 1.633587 2.215118 2.555545 2.717528 17 C 3.872247 2.611254 3.541289 3.001860 3.332212 18 H 4.868765 4.494608 4.898524 5.623718 5.848516 19 H 4.254017 2.266497 2.564810 2.779092 2.482333 20 H 4.911664 3.350731 4.216812 3.370962 3.408712 21 H 3.433916 3.794303 4.269260 5.063022 5.595158 22 O 4.183027 3.541529 4.347133 4.281255 4.658483 23 O 3.421123 2.586241 2.851237 3.851041 4.056618 11 12 13 14 15 11 H 0.000000 12 C 2.196802 0.000000 13 H 2.918472 1.097362 0.000000 14 H 2.327994 1.095998 1.755878 0.000000 15 C 5.561351 4.652915 5.005315 5.561343 0.000000 16 C 3.536836 3.001855 3.332206 4.027122 2.324484 17 C 4.027126 2.555536 2.717518 3.536827 2.324484 18 H 6.570424 5.623710 5.848506 6.570416 1.111037 19 H 3.777132 3.370960 3.408707 4.439500 3.074661 20 H 4.439500 2.779078 2.482316 3.777116 3.074664 21 H 5.836824 5.063015 5.595149 5.836816 1.110924 22 O 5.255591 3.851032 4.056606 4.731819 1.395325 23 O 4.731831 4.281251 4.658478 5.255587 1.395324 16 17 18 19 20 16 C 0.000000 17 C 1.593025 0.000000 18 H 3.156722 3.156722 0.000000 19 H 1.103245 2.222925 3.651855 0.000000 20 H 2.222926 1.103244 3.651858 2.337848 0.000000 21 H 3.027623 3.027622 1.766266 3.939926 3.939926 22 O 2.355968 1.403933 2.068315 3.069370 2.041531 23 O 1.403935 2.355969 2.068315 2.041533 3.069375 21 22 23 21 H 0.000000 22 O 2.077323 0.000000 23 O 2.077323 2.247021 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 0.803936 -1.302564 0.116953 2 1 0 0.774196 -2.396062 0.123668 3 6 0 0.712570 -0.678155 1.517030 4 1 0 0.455476 -1.289163 2.378343 5 6 0 0.712579 0.678174 1.517024 6 1 0 0.455489 1.289194 2.378331 7 6 0 0.803952 1.302567 0.116938 8 1 0 0.774227 2.396065 0.123643 9 6 0 2.063676 0.778498 -0.612246 10 1 0 2.051093 1.167162 -1.638397 11 1 0 2.978216 1.163986 -0.147243 12 6 0 2.063665 -0.778516 -0.612237 13 1 0 2.051078 -1.167193 -1.638383 14 1 0 2.978202 -1.164008 -0.147230 15 6 0 -2.447555 0.000005 0.219877 16 6 0 -0.488370 0.796508 -0.744697 17 6 0 -0.488372 -0.796516 -0.744686 18 1 0 -3.488246 0.000004 -0.169180 19 1 0 -0.427118 1.168911 -1.781381 20 1 0 -0.427116 -1.168937 -1.781362 21 1 0 -2.548318 0.000010 1.326223 22 8 0 -1.752730 -1.123509 -0.229417 23 8 0 -1.752728 1.123512 -0.229429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206896 1.1035485 1.0148533 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.0664051637 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.000002 -0.024878 0.000001 Ang= 2.85 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=329173426. 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) = -500.588863864 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0099 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 -0.022202918 0.005639282 0.000537046 2 1 0.001952801 0.000329158 0.003158445 3 6 -0.009238025 0.011938134 -0.016235801 4 1 0.005373299 0.000940394 0.001246946 5 6 -0.009238357 -0.011938090 -0.016237417 6 1 0.005373454 -0.000940344 0.001246974 7 6 -0.022204467 -0.005640452 0.000536294 8 1 0.001951785 -0.000329732 0.003157837 9 6 -0.003087536 -0.000974097 -0.004407338 10 1 0.001427454 -0.000886408 -0.000317321 11 1 -0.003298647 0.000755828 0.001536316 12 6 -0.003086057 0.000973788 -0.004407213 13 1 0.001427514 0.000886587 -0.000317371 14 1 -0.003298826 -0.000756171 0.001536257 15 6 -0.007690954 -0.000000721 0.010435497 16 6 0.023854603 -0.023606757 0.004628060 17 6 0.023853637 0.023609021 0.004627667 18 1 0.007820095 0.000000100 -0.004550358 19 1 0.002836339 0.003081098 0.005320224 20 1 0.002836082 -0.003080807 0.005319395 21 1 0.006512481 0.000000172 -0.003296981 22 8 -0.000937669 -0.022754954 0.003241556 23 8 -0.000936087 0.022754971 0.003241286 ------------------------------------------------------------------- Cartesian Forces: Max 0.023854603 RMS 0.009298293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030873828 RMS 0.005088789 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 2.88D-04 DEPred=-1.68D-02 R=-1.72D-02 Trust test=-1.72D-02 RLast= 5.21D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51572. Iteration 1 RMS(Cart)= 0.03808202 RMS(Int)= 0.00050910 Iteration 2 RMS(Cart)= 0.00056807 RMS(Int)= 0.00025989 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06721 -0.00036 -0.00101 0.00000 -0.00101 2.06620 R2 2.90210 -0.01407 -0.01507 0.00000 -0.01508 2.88702 R3 2.92344 -0.00375 -0.00694 0.00000 -0.00694 2.91650 R4 3.08701 -0.03087 -0.08246 0.00000 -0.08246 3.00455 R5 2.05389 -0.00085 -0.00050 0.00000 -0.00050 2.05339 R6 2.56309 -0.01453 -0.04139 0.00000 -0.04141 2.52168 R7 2.05389 -0.00085 -0.00050 0.00000 -0.00050 2.05339 R8 2.90210 -0.01407 -0.01507 0.00000 -0.01508 2.88702 R9 2.06722 -0.00036 -0.00101 0.00000 -0.00101 2.06620 R10 2.92344 -0.00375 -0.00694 0.00000 -0.00694 2.91650 R11 3.08703 -0.03087 -0.08248 0.00000 -0.08248 3.00455 R12 2.07371 -0.00002 0.00464 0.00000 0.00464 2.07836 R13 2.07114 -0.00181 0.00842 0.00000 0.00842 2.07956 R14 2.94233 -0.00456 -0.00909 0.00000 -0.00910 2.93323 R15 2.07371 -0.00002 0.00464 0.00000 0.00464 2.07836 R16 2.07114 -0.00181 0.00842 0.00000 0.00842 2.07956 R17 2.09956 -0.00567 -0.00331 0.00000 -0.00331 2.09624 R18 2.09934 -0.00393 -0.00006 0.00000 -0.00006 2.09929 R19 2.63678 0.00660 0.03528 0.00000 0.03529 2.67207 R20 2.63678 0.00661 0.03528 0.00000 0.03529 2.67207 R21 3.01038 -0.00840 0.00602 0.00000 0.00602 3.01640 R22 2.08483 -0.00378 -0.00529 0.00000 -0.00529 2.07954 R23 2.65305 0.00250 0.01713 0.00000 0.01713 2.67018 R24 2.08483 -0.00377 -0.00529 0.00000 -0.00529 2.07954 R25 2.65305 0.00250 0.01714 0.00000 0.01713 2.67018 A1 1.98146 0.00034 0.01682 0.00000 0.01773 1.99919 A2 1.94298 -0.00172 0.01281 0.00000 0.01397 1.95695 A3 1.86648 0.00343 -0.02198 0.00000 -0.02217 1.84430 A4 1.91817 0.00247 0.03327 0.00000 0.03404 1.95221 A5 1.88373 -0.00376 -0.01768 0.00000 -0.01815 1.86558 A6 1.86568 -0.00093 -0.03407 0.00000 -0.03425 1.83143 A7 2.10363 0.00087 0.00385 0.00000 0.00384 2.10747 A8 1.98951 0.00180 0.00762 0.00000 0.00780 1.99731 A9 2.16781 -0.00208 -0.01527 0.00000 -0.01533 2.15248 A10 2.16781 -0.00208 -0.01527 0.00000 -0.01533 2.15248 A11 1.98951 0.00180 0.00762 0.00000 0.00780 1.99731 A12 2.10363 0.00087 0.00385 0.00000 0.00384 2.10747 A13 1.98146 0.00034 0.01682 0.00000 0.01773 1.99919 A14 1.91817 0.00247 0.03327 0.00000 0.03404 1.95221 A15 1.88372 -0.00375 -0.01767 0.00000 -0.01814 1.86558 A16 1.94297 -0.00172 0.01281 0.00000 0.01397 1.95695 A17 1.86649 0.00343 -0.02198 0.00000 -0.02217 1.84431 A18 1.86568 -0.00093 -0.03406 0.00000 -0.03425 1.83143 A19 1.88751 0.00251 0.00364 0.00000 0.00357 1.89108 A20 1.93943 -0.00229 -0.00306 0.00000 -0.00312 1.93631 A21 1.91639 -0.00170 0.00000 0.00000 0.00022 1.91661 A22 1.85640 -0.00004 -0.00259 0.00000 -0.00256 1.85384 A23 1.93284 0.00031 0.00124 0.00000 0.00126 1.93410 A24 1.93021 0.00129 0.00077 0.00000 0.00063 1.93084 A25 1.91639 -0.00170 0.00000 0.00000 0.00022 1.91661 A26 1.88750 0.00251 0.00364 0.00000 0.00357 1.89108 A27 1.93943 -0.00229 -0.00306 0.00000 -0.00313 1.93631 A28 1.93284 0.00031 0.00124 0.00000 0.00126 1.93410 A29 1.93021 0.00130 0.00077 0.00000 0.00063 1.93084 A30 1.85640 -0.00004 -0.00259 0.00000 -0.00256 1.85384 A31 1.83773 0.00672 -0.00652 0.00000 -0.00653 1.83120 A32 1.93230 -0.00425 -0.00859 0.00000 -0.00869 1.92361 A33 1.93230 -0.00425 -0.00859 0.00000 -0.00869 1.92361 A34 1.94533 -0.00332 0.00494 0.00000 0.00514 1.95048 A35 1.94534 -0.00333 0.00494 0.00000 0.00514 1.95048 A36 1.87201 0.00798 0.01268 0.00000 0.01267 1.88468 A37 1.88576 0.00189 0.00563 0.00000 0.00569 1.89145 A38 1.92531 -0.00057 -0.04017 0.00000 -0.04031 1.88501 A39 2.03388 -0.00945 -0.01674 0.00000 -0.01675 2.01713 A40 1.91512 0.00133 0.01432 0.00000 0.01457 1.92968 A41 1.80587 0.00588 0.01209 0.00000 0.01211 1.81798 A42 1.89257 0.00172 0.02835 0.00000 0.02902 1.92159 A43 1.88576 0.00189 0.00563 0.00000 0.00569 1.89145 A44 1.92531 -0.00057 -0.04017 0.00000 -0.04031 1.88500 A45 2.03388 -0.00945 -0.01674 0.00000 -0.01675 2.01713 A46 1.91512 0.00133 0.01432 0.00000 0.01457 1.92969 A47 1.80587 0.00588 0.01209 0.00000 0.01211 1.81798 A48 1.89257 0.00172 0.02835 0.00000 0.02902 1.92159 A49 1.95962 -0.00994 -0.01904 0.00000 -0.01907 1.94054 A50 1.95962 -0.00994 -0.01904 0.00000 -0.01907 1.94054 D1 -0.18663 0.00148 0.00965 0.00000 0.00949 -0.17714 D2 -3.11244 -0.00108 0.02873 0.00000 0.02855 -3.08389 D3 -2.37551 0.00156 -0.05341 0.00000 -0.05302 -2.42853 D4 0.98187 -0.00100 -0.03433 0.00000 -0.03396 0.94791 D5 1.87904 0.00345 -0.01969 0.00000 -0.01975 1.85929 D6 -1.04677 0.00089 -0.00061 0.00000 -0.00069 -1.04746 D7 3.13267 0.00182 -0.02745 0.00000 -0.02714 3.10554 D8 1.02186 0.00091 -0.03122 0.00000 -0.03102 0.99085 D9 -1.00948 0.00074 -0.02853 0.00000 -0.02830 -1.03778 D10 -0.93981 0.00285 0.03576 0.00000 0.03555 -0.90426 D11 -3.05062 0.00194 0.03199 0.00000 0.03167 -3.01894 D12 1.20122 0.00177 0.03468 0.00000 0.03439 1.23562 D13 1.10016 -0.00083 0.01164 0.00000 0.01190 1.11206 D14 -1.01065 -0.00174 0.00787 0.00000 0.00803 -1.00263 D15 -3.04199 -0.00191 0.01056 0.00000 0.01075 -3.03125 D16 3.12049 -0.00079 -0.00332 0.00000 -0.00317 3.11732 D17 -1.06926 0.00166 -0.00587 0.00000 -0.00558 -1.07484 D18 1.09802 -0.00390 -0.01236 0.00000 -0.01239 1.08563 D19 0.98260 -0.00105 -0.00184 0.00000 -0.00185 0.98074 D20 3.07603 0.00141 -0.00440 0.00000 -0.00426 3.07177 D21 -1.03988 -0.00416 -0.01089 0.00000 -0.01106 -1.05095 D22 -1.08002 -0.00150 -0.01478 0.00000 -0.01479 -1.09481 D23 1.01341 0.00095 -0.01733 0.00000 -0.01719 0.99622 D24 -3.10250 -0.00461 -0.02382 0.00000 -0.02400 -3.12649 D25 2.91669 0.00311 -0.01663 0.00000 -0.01679 2.89990 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.91669 -0.00311 0.01663 0.00000 0.01679 -2.89990 D29 3.11244 0.00108 -0.02873 0.00000 -0.02855 3.08389 D30 -0.98188 0.00100 0.03433 0.00000 0.03396 -0.94791 D31 1.04676 -0.00089 0.00062 0.00000 0.00069 1.04745 D32 0.18664 -0.00149 -0.00965 0.00000 -0.00949 0.17715 D33 2.37551 -0.00156 0.05341 0.00000 0.05302 2.42853 D34 -1.87904 -0.00345 0.01969 0.00000 0.01975 -1.85929 D35 3.05062 -0.00194 -0.03199 0.00000 -0.03167 3.01895 D36 -1.20122 -0.00177 -0.03468 0.00000 -0.03439 -1.23562 D37 0.93981 -0.00285 -0.03576 0.00000 -0.03555 0.90426 D38 -1.02187 -0.00091 0.03122 0.00000 0.03102 -0.99085 D39 1.00947 -0.00074 0.02853 0.00000 0.02830 1.03777 D40 -3.13268 -0.00182 0.02745 0.00000 0.02714 -3.10554 D41 1.01066 0.00174 -0.00787 0.00000 -0.00803 1.00263 D42 3.04200 0.00191 -0.01057 0.00000 -0.01075 3.03125 D43 -1.10015 0.00083 -0.01165 0.00000 -0.01191 -1.11206 D44 -0.98260 0.00105 0.00184 0.00000 0.00185 -0.98074 D45 -3.07603 -0.00141 0.00440 0.00000 0.00426 -3.07177 D46 1.03988 0.00416 0.01089 0.00000 0.01107 1.05094 D47 -3.12050 0.00079 0.00332 0.00000 0.00317 -3.11732 D48 1.06926 -0.00166 0.00587 0.00000 0.00558 1.07484 D49 -1.09802 0.00390 0.01236 0.00000 0.01239 -1.08563 D50 1.08002 0.00150 0.01478 0.00000 0.01479 1.09480 D51 -1.01342 -0.00095 0.01733 0.00000 0.01719 -0.99622 D52 3.10249 0.00461 0.02383 0.00000 0.02400 3.12649 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.08325 0.00222 0.00530 0.00000 0.00536 2.08861 D55 -2.14648 0.00318 0.00334 0.00000 0.00337 -2.14311 D56 -2.08325 -0.00222 -0.00530 0.00000 -0.00536 -2.08861 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.05345 0.00095 -0.00195 0.00000 -0.00199 2.05146 D59 2.14648 -0.00318 -0.00334 0.00000 -0.00337 2.14311 D60 -2.05345 -0.00095 0.00195 0.00000 0.00199 -2.05146 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.30663 -0.00204 -0.00249 0.00000 -0.00244 2.30420 D63 -1.93715 0.00154 -0.01293 0.00000 -0.01282 -1.94998 D64 0.19667 0.00065 0.00523 0.00000 0.00541 0.20208 D65 -2.30663 0.00204 0.00249 0.00000 0.00244 -2.30419 D66 1.93715 -0.00154 0.01293 0.00000 0.01282 1.94998 D67 -0.19667 -0.00065 -0.00523 0.00000 -0.00541 -0.20208 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.09983 -0.00124 0.03710 0.00000 0.03701 -2.06282 D70 2.16656 -0.00682 -0.00991 0.00000 -0.00991 2.15665 D71 2.09983 0.00124 -0.03710 0.00000 -0.03701 2.06282 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.01680 -0.00557 -0.04701 0.00000 -0.04692 -2.06372 D74 -2.16655 0.00682 0.00991 0.00000 0.00991 -2.15664 D75 2.01680 0.00557 0.04701 0.00000 0.04692 2.06372 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.94703 -0.00141 -0.00360 0.00000 -0.00371 -1.95074 D78 0.11944 -0.00009 0.00244 0.00000 0.00256 0.12200 D79 2.15222 0.00507 0.03962 0.00000 0.03904 2.19126 D80 1.94703 0.00141 0.00360 0.00000 0.00371 1.95073 D81 -0.11944 0.00009 -0.00244 0.00000 -0.00256 -0.12200 D82 -2.15223 -0.00507 -0.03962 0.00000 -0.03904 -2.19127 Item Value Threshold Converged? Maximum Force 0.030874 0.000450 NO RMS Force 0.005089 0.000300 NO Maximum Displacement 0.177870 0.001800 NO RMS Displacement 0.038074 0.001200 NO Predicted change in Energy=-4.173829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552659 0.721181 -0.147621 2 1 0 -0.609454 -0.370698 -0.156089 3 6 0 -0.691700 1.353195 1.236297 4 1 0 -0.996032 0.756168 2.091669 5 6 0 -0.691702 2.687609 1.236307 6 1 0 -0.996039 3.284621 2.091687 7 6 0 -0.552667 3.319643 -0.147604 8 1 0 -0.609465 4.411522 -0.156055 9 6 0 0.691773 2.796521 -0.895684 10 1 0 0.667680 3.187364 -1.923431 11 1 0 1.615876 3.184228 -0.441019 12 6 0 0.691776 1.244320 -0.895694 13 1 0 0.667686 0.853491 -1.923447 14 1 0 1.615883 0.856615 -0.441035 15 6 0 -3.764442 2.020396 -0.058988 16 6 0 -1.790314 2.818517 -1.010748 17 6 0 -1.790309 1.222306 -1.010761 18 1 0 -4.797726 2.020395 -0.462515 19 1 0 -1.670088 3.205039 -2.034039 20 1 0 -1.670074 0.835797 -2.034055 21 1 0 -3.888501 2.020385 1.044958 22 8 0 -3.064664 0.876567 -0.507724 23 8 0 -3.064673 3.164238 -0.507703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093388 0.000000 3 C 1.527745 2.217501 0.000000 4 H 2.283030 2.543951 1.086610 0.000000 5 C 2.408616 3.361365 1.334414 2.134180 0.000000 6 H 3.432538 4.308515 2.134179 2.528453 1.086609 7 C 2.598462 3.690787 2.408615 3.432538 1.527746 8 H 3.690788 4.782220 3.361364 4.308516 2.217501 9 C 2.532834 3.503066 2.922760 3.991992 2.543865 10 H 3.274872 4.173053 3.898201 4.979928 3.475862 11 H 3.294727 4.203662 3.389834 4.374019 2.895681 12 C 1.543343 2.201931 2.543864 3.465736 2.922759 13 H 2.158774 2.500655 3.475862 4.347250 3.898201 14 H 2.192489 2.557267 2.895682 3.639612 3.389832 15 C 3.465742 3.959888 3.400686 3.726620 3.400690 16 C 2.583718 3.506561 2.898851 3.809089 2.504664 17 C 1.589941 2.159292 2.504664 3.236237 2.898855 18 H 4.450586 4.832479 4.493392 4.751316 4.493396 19 H 3.313121 4.175827 3.883512 4.844872 3.452554 20 H 2.195537 2.471295 3.452552 4.181180 3.883514 21 H 3.773330 4.232250 3.271283 3.325692 3.271288 22 O 2.542437 2.776216 2.983243 3.324241 3.457233 23 O 3.522556 4.318276 3.457226 4.103025 2.983243 6 7 8 9 10 6 H 0.000000 7 C 2.283031 0.000000 8 H 2.543952 1.093388 0.000000 9 C 3.465737 1.543343 2.201930 0.000000 10 H 4.347251 2.158774 2.500655 1.099820 0.000000 11 H 3.639612 2.192489 2.557263 1.100456 1.759725 12 C 3.991991 2.532832 3.503064 1.552201 2.198237 13 H 4.979927 3.274872 4.173053 2.198237 2.333874 14 H 4.374018 3.294726 4.203659 2.196343 2.920442 15 C 3.726623 3.465745 3.959897 4.600030 4.947895 16 C 3.236237 1.589942 2.159298 2.484850 2.647786 17 C 3.809093 2.583722 3.506567 2.941450 3.276603 18 H 4.751320 4.450589 4.832488 5.560990 5.776396 19 H 4.181183 2.195540 2.471304 2.653511 2.340449 20 H 4.844874 3.313122 4.175833 3.273934 3.317710 21 H 3.325699 3.773336 4.232263 5.034619 5.561651 22 O 4.103031 3.522560 4.318284 4.236455 4.612418 23 O 3.324239 2.542439 2.776224 3.794289 3.991901 11 12 13 14 15 11 H 0.000000 12 C 2.196345 0.000000 13 H 2.920444 1.099820 0.000000 14 H 2.327613 1.100456 1.759725 0.000000 15 C 5.517995 4.600027 4.947892 5.517993 0.000000 16 C 3.472818 2.941446 3.276601 3.971878 2.332386 17 C 3.971881 2.484848 2.647784 3.472817 2.332385 18 H 6.518379 5.560987 5.776393 6.518376 1.109284 19 H 3.651808 3.273934 3.317709 4.341700 3.112960 20 H 4.341700 2.653505 2.340442 3.651802 3.112963 21 H 5.819005 5.034615 5.561646 5.819002 1.110895 22 O 5.218927 3.794286 3.991897 4.681064 1.414001 23 O 4.681066 4.236452 4.612416 5.218924 1.414000 16 17 18 19 20 16 C 0.000000 17 C 1.596212 0.000000 18 H 3.159444 3.159443 0.000000 19 H 1.100444 2.234453 3.695293 0.000000 20 H 2.234456 1.100443 3.695297 2.369242 0.000000 21 H 3.043901 3.043899 1.760445 3.975548 3.975548 22 O 2.376588 1.412998 2.076991 3.113882 2.067905 23 O 1.412999 2.376588 2.076991 2.067905 3.113887 21 22 23 21 H 0.000000 22 O 2.097104 0.000000 23 O 2.097105 2.287671 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 0.791358 -1.299231 0.142440 2 1 0 0.734716 -2.391109 0.132980 3 6 0 0.627854 -0.667200 1.523674 4 1 0 0.308430 -1.264216 2.373534 5 6 0 0.627858 0.667213 1.523670 6 1 0 0.308436 1.264237 2.373524 7 6 0 0.791363 1.299231 0.142428 8 1 0 0.734730 2.391111 0.132962 9 6 0 2.048842 0.776096 -0.583508 10 1 0 2.042941 1.166927 -1.611525 11 1 0 2.964757 1.163803 -0.112567 12 6 0 2.048838 -0.776105 -0.583502 13 1 0 2.042935 -1.166946 -1.611516 14 1 0 2.964752 -1.163811 -0.112558 15 6 0 -2.421484 0.000003 0.174213 16 6 0 -0.430820 0.798103 -0.742475 17 6 0 -0.430823 -0.798109 -0.742470 18 1 0 -3.447466 0.000003 -0.247535 19 1 0 -0.292503 1.184613 -1.763482 20 1 0 -0.292502 -1.184629 -1.763472 21 1 0 -2.565058 0.000004 1.275791 22 8 0 -1.713881 -1.143835 -0.262057 23 8 0 -1.713878 1.143836 -0.262062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0181159 1.1361922 1.0397352 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2195584394 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= 225 RedAO= T EigKep= 9.47D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000001 -0.012309 0.000001 Ang= 1.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000001 0.012573 -0.000001 Ang= -1.44 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.593620266 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0097 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 -0.019854919 0.003293274 -0.001041744 2 1 0.004809524 -0.000445868 0.005131352 3 6 -0.005194014 -0.009783671 -0.011114556 4 1 0.005707844 -0.000541284 0.001056889 5 6 -0.005194540 0.009783718 -0.011115259 6 1 0.005707938 0.000541364 0.001056950 7 6 -0.019854363 -0.003293451 -0.001041236 8 1 0.004808920 0.000445278 0.005131027 9 6 0.004888631 0.003243959 -0.000332165 10 1 0.000997967 -0.001058033 0.001581119 11 1 -0.004796079 -0.000740336 -0.000063910 12 6 0.004889782 -0.003244047 -0.000332110 13 1 0.000997938 0.001058091 0.001581150 14 1 -0.004796209 0.000740094 -0.000063934 15 6 -0.004054121 -0.000000336 0.002470007 16 6 0.012904389 -0.024107983 0.003031938 17 6 0.012905113 0.024108762 0.003033150 18 1 0.007511083 0.000000101 -0.004896292 19 1 -0.003652155 0.001668728 0.002155097 20 1 -0.003652378 -0.001668523 0.002154669 21 1 0.009068623 0.000000189 -0.004040443 22 8 -0.002074802 -0.005859919 0.002829153 23 8 -0.002074175 0.005859893 0.002829147 ------------------------------------------------------------------- Cartesian Forces: Max 0.024108762 RMS 0.007068683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011580273 RMS 0.003145555 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01112 0.01286 0.02150 0.02198 Eigenvalues --- 0.02334 0.02419 0.02570 0.03319 0.03969 Eigenvalues --- 0.04309 0.04495 0.04905 0.05186 0.05268 Eigenvalues --- 0.05654 0.05699 0.06176 0.06848 0.06931 Eigenvalues --- 0.06991 0.07158 0.07869 0.07965 0.07996 Eigenvalues --- 0.08529 0.08601 0.09158 0.10527 0.11095 Eigenvalues --- 0.11832 0.12023 0.12268 0.12486 0.15068 Eigenvalues --- 0.15457 0.17432 0.17847 0.19316 0.23927 Eigenvalues --- 0.25751 0.27998 0.28517 0.31153 0.32464 Eigenvalues --- 0.32745 0.33060 0.33150 0.33966 0.34767 Eigenvalues --- 0.34903 0.34985 0.35249 0.35277 0.35484 Eigenvalues --- 0.36603 0.36824 0.37073 0.40623 0.41362 Eigenvalues --- 0.41517 0.44828 0.69571 RFO step: Lambda=-5.01908200D-03 EMin= 5.94793929D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.02158634 RMS(Int)= 0.00050105 Iteration 2 RMS(Cart)= 0.00049133 RMS(Int)= 0.00020141 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06620 0.00016 0.00000 0.00108 0.00108 2.06729 R2 2.88702 -0.01145 0.00000 0.00119 0.00122 2.88824 R3 2.91650 -0.00037 0.00000 0.00202 0.00195 2.91844 R4 3.00455 -0.01158 -0.00002 -0.03528 -0.03526 2.96929 R5 2.05339 -0.00047 0.00000 -0.00089 -0.00089 2.05251 R6 2.52168 0.00477 -0.00001 -0.00830 -0.00822 2.51345 R7 2.05339 -0.00047 0.00000 -0.00089 -0.00089 2.05251 R8 2.88702 -0.01145 0.00000 0.00119 0.00122 2.88824 R9 2.06620 0.00016 0.00000 0.00108 0.00108 2.06729 R10 2.91650 -0.00037 0.00000 0.00202 0.00194 2.91844 R11 3.00455 -0.01158 -0.00002 -0.03529 -0.03527 2.96928 R12 2.07836 -0.00188 0.00000 -0.00371 -0.00371 2.07465 R13 2.07956 -0.00431 0.00000 -0.01097 -0.01097 2.06859 R14 2.93323 -0.00054 0.00000 0.00902 0.00881 2.94204 R15 2.07836 -0.00188 0.00000 -0.00371 -0.00371 2.07465 R16 2.07956 -0.00431 0.00000 -0.01097 -0.01097 2.06859 R17 2.09624 -0.00522 0.00000 -0.00735 -0.00735 2.08889 R18 2.09929 -0.00503 0.00000 -0.00637 -0.00637 2.09292 R19 2.67207 -0.00444 0.00001 -0.01269 -0.01263 2.65945 R20 2.67207 -0.00444 0.00001 -0.01269 -0.01263 2.65945 R21 3.01640 -0.01151 0.00000 -0.00175 -0.00169 3.01472 R22 2.07954 -0.00182 0.00000 -0.00066 -0.00066 2.07888 R23 2.67018 -0.00239 0.00000 -0.01247 -0.01249 2.65770 R24 2.07954 -0.00182 0.00000 -0.00066 -0.00066 2.07888 R25 2.67018 -0.00239 0.00000 -0.01247 -0.01248 2.65769 A1 1.99919 -0.00139 0.00000 -0.03090 -0.03159 1.96759 A2 1.95695 -0.00145 0.00000 -0.00200 -0.00301 1.95394 A3 1.84430 0.00428 -0.00001 0.04686 0.04709 1.89139 A4 1.95221 -0.00041 0.00001 -0.01840 -0.01849 1.93372 A5 1.86558 -0.00117 0.00000 0.01256 0.01252 1.87810 A6 1.83143 0.00067 -0.00001 0.00036 0.00043 1.83186 A7 2.10747 0.00055 0.00000 0.00221 0.00178 2.10924 A8 1.99731 -0.00022 0.00000 0.00239 0.00230 1.99960 A9 2.15248 0.00013 0.00000 0.00540 0.00492 2.15741 A10 2.15248 0.00013 0.00000 0.00540 0.00492 2.15741 A11 1.99731 -0.00022 0.00000 0.00239 0.00230 1.99960 A12 2.10747 0.00055 0.00000 0.00221 0.00178 2.10924 A13 1.99919 -0.00139 0.00000 -0.03090 -0.03159 1.96759 A14 1.95221 -0.00041 0.00001 -0.01840 -0.01849 1.93372 A15 1.86558 -0.00117 0.00000 0.01257 0.01252 1.87810 A16 1.95695 -0.00145 0.00000 -0.00200 -0.00301 1.95394 A17 1.84431 0.00428 -0.00001 0.04685 0.04708 1.89139 A18 1.83143 0.00067 -0.00001 0.00036 0.00043 1.83186 A19 1.89108 0.00157 0.00000 0.00910 0.00910 1.90018 A20 1.93631 -0.00163 0.00000 -0.01887 -0.01889 1.91742 A21 1.91661 -0.00093 0.00000 -0.00094 -0.00096 1.91565 A22 1.85384 0.00003 0.00000 0.00684 0.00689 1.86073 A23 1.93410 -0.00063 0.00000 0.00276 0.00276 1.93686 A24 1.93084 0.00161 0.00000 0.00140 0.00126 1.93210 A25 1.91661 -0.00093 0.00000 -0.00094 -0.00096 1.91565 A26 1.89108 0.00157 0.00000 0.00910 0.00910 1.90018 A27 1.93631 -0.00163 0.00000 -0.01887 -0.01889 1.91742 A28 1.93410 -0.00063 0.00000 0.00276 0.00276 1.93686 A29 1.93084 0.00161 0.00000 0.00141 0.00126 1.93210 A30 1.85384 0.00003 0.00000 0.00684 0.00689 1.86073 A31 1.83120 0.00799 0.00000 0.02498 0.02496 1.85616 A32 1.92361 -0.00362 0.00000 -0.01093 -0.01092 1.91270 A33 1.92361 -0.00362 0.00000 -0.01093 -0.01092 1.91270 A34 1.95048 -0.00371 0.00000 -0.01452 -0.01443 1.93605 A35 1.95048 -0.00371 0.00000 -0.01452 -0.01443 1.93605 A36 1.88468 0.00634 0.00000 0.02469 0.02480 1.90948 A37 1.89145 0.00227 0.00000 0.00513 0.00511 1.89656 A38 1.88501 0.00163 -0.00001 0.01372 0.01371 1.89872 A39 2.01713 -0.00575 0.00000 -0.00218 -0.00219 2.01494 A40 1.92968 -0.00027 0.00000 -0.02730 -0.02726 1.90242 A41 1.81798 0.00299 0.00000 0.00504 0.00501 1.82300 A42 1.92159 -0.00073 0.00001 0.00301 0.00297 1.92456 A43 1.89145 0.00227 0.00000 0.00513 0.00511 1.89656 A44 1.88500 0.00163 -0.00001 0.01373 0.01371 1.89872 A45 2.01713 -0.00575 0.00000 -0.00218 -0.00219 2.01494 A46 1.92969 -0.00027 0.00000 -0.02730 -0.02726 1.90242 A47 1.81798 0.00299 0.00000 0.00504 0.00501 1.82300 A48 1.92159 -0.00073 0.00001 0.00301 0.00297 1.92457 A49 1.94054 -0.00622 -0.00001 -0.01825 -0.01828 1.92226 A50 1.94054 -0.00622 -0.00001 -0.01825 -0.01828 1.92226 D1 -0.17714 0.00021 0.00000 0.01321 0.01375 -0.16340 D2 -3.08389 -0.00184 0.00001 -0.03205 -0.03130 -3.11519 D3 -2.42853 0.00386 -0.00002 0.06019 0.05994 -2.36859 D4 0.94791 0.00181 -0.00001 0.01493 0.01489 0.96280 D5 1.85929 0.00395 -0.00001 0.06197 0.06187 1.92116 D6 -1.04746 0.00190 0.00000 0.01670 0.01682 -1.03064 D7 3.10554 0.00219 -0.00001 0.04881 0.04888 -3.12877 D8 0.99085 0.00255 -0.00001 0.04034 0.04036 1.03121 D9 -1.03778 0.00249 -0.00001 0.03725 0.03734 -1.00044 D10 -0.90426 -0.00135 0.00001 -0.01182 -0.01176 -0.91601 D11 -3.01894 -0.00099 0.00001 -0.02028 -0.02027 -3.03921 D12 1.23562 -0.00105 0.00001 -0.02338 -0.02329 1.21233 D13 1.11206 -0.00255 0.00000 -0.00572 -0.00573 1.10633 D14 -1.00263 -0.00219 0.00000 -0.01418 -0.01424 -1.01687 D15 -3.03125 -0.00225 0.00000 -0.01728 -0.01726 -3.04851 D16 3.11732 -0.00029 0.00000 -0.01781 -0.01768 3.09964 D17 -1.07484 0.00160 0.00000 -0.03975 -0.03963 -1.11447 D18 1.08563 -0.00215 0.00000 -0.02645 -0.02628 1.05935 D19 0.98074 -0.00036 0.00000 -0.01347 -0.01358 0.96716 D20 3.07177 0.00153 0.00000 -0.03541 -0.03553 3.03624 D21 -1.05095 -0.00222 0.00000 -0.02210 -0.02218 -1.07312 D22 -1.09481 0.00034 0.00000 0.00152 0.00153 -1.09327 D23 0.99622 0.00222 0.00000 -0.02042 -0.02041 0.97581 D24 -3.12649 -0.00153 -0.00001 -0.00712 -0.00706 -3.13355 D25 2.89990 0.00217 0.00000 0.04609 0.04597 2.94587 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89990 -0.00217 0.00000 -0.04609 -0.04597 -2.94587 D29 3.08389 0.00184 -0.00001 0.03205 0.03130 3.11519 D30 -0.94791 -0.00181 0.00001 -0.01492 -0.01489 -0.96280 D31 1.04745 -0.00190 0.00000 -0.01670 -0.01682 1.03064 D32 0.17715 -0.00021 0.00000 -0.01322 -0.01375 0.16340 D33 2.42853 -0.00386 0.00002 -0.06019 -0.05994 2.36859 D34 -1.85929 -0.00395 0.00001 -0.06197 -0.06187 -1.92115 D35 3.01895 0.00099 -0.00001 0.02028 0.02027 3.03921 D36 -1.23562 0.00105 -0.00001 0.02338 0.02329 -1.21233 D37 0.90426 0.00135 -0.00001 0.01182 0.01176 0.91601 D38 -0.99085 -0.00255 0.00001 -0.04034 -0.04036 -1.03121 D39 1.03777 -0.00249 0.00001 -0.03725 -0.03734 1.00043 D40 -3.10554 -0.00219 0.00001 -0.04881 -0.04888 3.12877 D41 1.00263 0.00219 0.00000 0.01418 0.01424 1.01687 D42 3.03125 0.00225 0.00000 0.01727 0.01726 3.04851 D43 -1.11206 0.00255 0.00000 0.00571 0.00572 -1.10634 D44 -0.98074 0.00036 0.00000 0.01347 0.01358 -0.96716 D45 -3.07177 -0.00153 0.00000 0.03541 0.03553 -3.03624 D46 1.05094 0.00222 0.00000 0.02210 0.02218 1.07312 D47 -3.11732 0.00029 0.00000 0.01781 0.01768 -3.09964 D48 1.07484 -0.00160 0.00000 0.03975 0.03963 1.11447 D49 -1.08563 0.00215 0.00000 0.02645 0.02628 -1.05936 D50 1.09480 -0.00034 0.00000 -0.00152 -0.00153 1.09327 D51 -0.99622 -0.00222 0.00000 0.02042 0.02041 -0.97581 D52 3.12649 0.00153 0.00001 0.00712 0.00706 3.13355 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.08861 0.00096 0.00000 0.01244 0.01247 2.10109 D55 -2.14311 0.00161 0.00000 0.02351 0.02355 -2.11956 D56 -2.08861 -0.00096 0.00000 -0.01244 -0.01247 -2.10109 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.05146 0.00065 0.00000 0.01107 0.01108 2.06254 D59 2.14311 -0.00161 0.00000 -0.02351 -0.02355 2.11956 D60 -2.05146 -0.00065 0.00000 -0.01107 -0.01108 -2.06254 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.30420 -0.00197 0.00000 0.00387 0.00385 2.30805 D63 -1.94998 0.00338 0.00000 0.01908 0.01913 -1.93085 D64 0.20208 0.00067 0.00000 0.00842 0.00849 0.21057 D65 -2.30419 0.00197 0.00000 -0.00387 -0.00385 -2.30805 D66 1.94998 -0.00338 0.00000 -0.01908 -0.01913 1.93085 D67 -0.20208 -0.00067 0.00000 -0.00842 -0.00849 -0.21057 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.06282 -0.00319 0.00001 -0.00398 -0.00392 -2.06674 D70 2.15665 -0.00388 0.00000 0.00297 0.00299 2.15964 D71 2.06282 0.00319 -0.00001 0.00398 0.00392 2.06674 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.06372 -0.00069 -0.00001 0.00695 0.00691 -2.05680 D74 -2.15664 0.00388 0.00000 -0.00297 -0.00299 -2.15964 D75 2.06372 0.00069 0.00001 -0.00695 -0.00691 2.05681 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.95074 -0.00172 0.00000 -0.00548 -0.00552 -1.95626 D78 0.12200 -0.00004 0.00000 0.00311 0.00305 0.12504 D79 2.19126 0.00095 0.00001 -0.02459 -0.02464 2.16661 D80 1.95073 0.00172 0.00000 0.00548 0.00552 1.95625 D81 -0.12200 0.00004 0.00000 -0.00312 -0.00305 -0.12505 D82 -2.19127 -0.00095 -0.00001 0.02459 0.02465 -2.16662 Item Value Threshold Converged? Maximum Force 0.011580 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.106503 0.001800 NO RMS Displacement 0.021609 0.001200 NO Predicted change in Energy=-2.670028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577689 0.719893 -0.155479 2 1 0 -0.607087 -0.373187 -0.122920 3 6 0 -0.691623 1.355370 1.229862 4 1 0 -0.939673 0.754141 2.099744 5 6 0 -0.691629 2.685431 1.229871 6 1 0 -0.939685 3.286646 2.099760 7 6 0 -0.577701 3.320926 -0.155463 8 1 0 -0.607108 4.414006 -0.122890 9 6 0 0.672335 2.798850 -0.897038 10 1 0 0.667058 3.191830 -1.922140 11 1 0 1.577456 3.185800 -0.418200 12 6 0 0.672342 1.241990 -0.897047 13 1 0 0.667070 0.849022 -1.922153 14 1 0 1.577467 0.855044 -0.418214 15 6 0 -3.748760 2.020398 -0.076755 16 6 0 -1.796140 2.818072 -1.010713 17 6 0 -1.796135 1.222753 -1.010726 18 1 0 -4.776215 2.020399 -0.484473 19 1 0 -1.675684 3.176251 -2.043865 20 1 0 -1.675674 0.864591 -2.043884 21 1 0 -3.850949 2.020387 1.026046 22 8 0 -3.065902 0.871802 -0.518321 23 8 0 -3.065909 3.169006 -0.518299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093960 0.000000 3 C 1.528392 2.196605 0.000000 4 H 2.284346 2.514303 1.086139 0.000000 5 C 2.407388 3.345495 1.330062 2.132624 0.000000 6 H 3.435893 4.294800 2.132624 2.532505 1.086139 7 C 2.601033 3.694374 2.407389 3.435894 1.528393 8 H 3.694374 4.787194 3.345496 4.294801 2.196606 9 C 2.536638 3.506851 2.909936 3.969900 2.529230 10 H 3.283437 4.191657 3.892778 4.969856 3.469531 11 H 3.285478 4.186384 3.348926 4.311490 2.848728 12 C 1.544372 2.201138 2.529229 3.437637 2.909935 13 H 2.165003 2.520816 3.469530 4.332007 3.892778 14 H 2.175315 2.523495 2.848729 3.561782 3.348925 15 C 3.428294 3.949872 3.390516 3.772469 3.390515 16 C 2.572625 3.519397 2.894759 3.829920 2.501550 17 C 1.571282 2.179234 2.501554 3.260084 2.894761 18 H 4.407627 4.820954 4.479408 4.795898 4.479407 19 H 3.287140 4.174978 3.873148 4.855700 3.453493 20 H 2.189197 2.522711 3.453496 4.209934 3.873148 21 H 3.715039 4.191892 3.234985 3.351378 3.234986 22 O 2.519114 2.784261 2.987839 3.374753 3.461589 23 O 3.510132 4.330041 3.461586 4.148084 2.987833 6 7 8 9 10 6 H 0.000000 7 C 2.284347 0.000000 8 H 2.514304 1.093961 0.000000 9 C 3.437637 1.544373 2.201138 0.000000 10 H 4.332008 2.165003 2.520816 1.097859 0.000000 11 H 3.561782 2.175314 2.523493 1.094651 1.758037 12 C 3.969900 2.536638 3.506851 1.556861 2.202889 13 H 4.969855 3.283437 4.191657 2.202889 2.342808 14 H 4.311489 3.285478 4.186383 2.197026 2.924245 15 C 3.772467 3.428291 3.949869 4.563434 4.927185 16 C 3.260079 1.571276 2.179228 2.471166 2.652874 17 C 3.829920 2.572623 3.519395 2.930930 3.282570 18 H 4.795895 4.407623 4.820950 5.519320 5.750510 19 H 4.209930 2.189191 2.522704 2.640234 2.345955 20 H 4.855699 3.287136 4.174973 3.251117 3.304431 21 H 3.351378 3.715040 4.191894 4.976380 5.520550 22 O 4.148086 3.510131 4.330040 4.222719 4.613917 23 O 3.374744 2.519108 2.784255 3.775569 3.988275 11 12 13 14 15 11 H 0.000000 12 C 2.197026 0.000000 13 H 2.924245 1.097859 0.000000 14 H 2.330756 1.094651 1.758037 0.000000 15 C 5.462904 4.563435 4.927187 5.462906 0.000000 16 C 3.444916 2.930931 3.282573 3.947881 2.306791 17 C 3.947880 2.471169 2.652877 3.444920 2.306791 18 H 6.460007 5.519322 5.750513 6.460010 1.105395 19 H 3.636729 3.251121 3.304437 4.314365 3.082719 20 H 4.314362 2.640236 2.345956 3.636733 3.082721 21 H 5.736865 4.976380 5.520550 5.736865 1.107526 22 O 5.188967 3.775572 3.988276 4.644479 1.407319 23 O 4.644474 4.222720 4.613921 5.188967 1.407319 16 17 18 19 20 16 C 0.000000 17 C 1.595318 0.000000 18 H 3.129546 3.129546 0.000000 19 H 1.100094 2.213151 3.658004 0.000000 20 H 2.213152 1.100093 3.658006 2.311661 0.000000 21 H 3.001155 3.001154 1.771379 3.936008 3.936008 22 O 2.375439 1.406392 2.060483 3.093619 2.064008 23 O 1.406392 2.375439 2.060483 2.064008 3.093621 21 22 23 21 H 0.000000 22 O 2.078609 0.000000 23 O 2.078609 2.297204 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 0.773058 -1.300517 0.131655 2 1 0 0.743392 -2.393597 0.163981 3 6 0 0.647837 -0.665030 1.516017 4 1 0 0.392702 -1.266251 2.383852 5 6 0 0.647836 0.665032 1.516015 6 1 0 0.392699 1.266254 2.383849 7 6 0 0.773054 1.300516 0.131651 8 1 0 0.743387 2.393597 0.163975 9 6 0 2.029092 0.778431 -0.599705 10 1 0 2.032174 1.171403 -1.624819 11 1 0 2.930281 1.165381 -0.113508 12 6 0 2.029095 -0.778430 -0.599702 13 1 0 2.032178 -1.171405 -1.624815 14 1 0 2.930285 -1.165376 -0.113504 15 6 0 -2.398545 -0.000001 0.184516 16 6 0 -0.438374 0.797659 -0.733499 17 6 0 -0.438374 -0.797660 -0.733500 18 1 0 -3.422642 0.000000 -0.231563 19 1 0 -0.309499 1.155831 -1.765637 20 1 0 -0.309496 -1.155830 -1.765639 21 1 0 -2.509720 -0.000004 1.286448 22 8 0 -1.712114 -1.148602 -0.251459 23 8 0 -1.712113 1.148601 -0.251454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180744 1.1479213 1.0480063 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.2917900632 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= 225 RedAO= T EigKep= 9.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000002 -0.004412 -0.000001 Ang= -0.51 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=329173426. 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) = -500.597048268 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0094 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 -0.012804379 0.002700559 0.003081839 2 1 0.002310581 0.000169511 0.001186987 3 6 -0.005180184 -0.012579791 -0.009957367 4 1 0.004688132 -0.000589618 0.000797047 5 6 -0.005180546 0.012580100 -0.009957446 6 1 0.004688207 0.000589699 0.000797095 7 6 -0.012802556 -0.002700345 0.003083370 8 1 0.002310637 -0.000169526 0.001187092 9 6 0.003306764 0.000324922 0.000547426 10 1 0.000676136 -0.000726583 0.000660550 11 1 -0.000818369 -0.000209486 0.000112436 12 6 0.003306930 -0.000324769 0.000547237 13 1 0.000676083 0.000726528 0.000660591 14 1 -0.000818452 0.000209461 0.000112474 15 6 -0.013013177 -0.000000336 0.007940375 16 6 0.013927514 -0.021539151 -0.000838878 17 6 0.013929105 0.021538772 -0.000837080 18 1 0.004314722 0.000000054 -0.002900219 19 1 -0.002965323 0.003767470 0.002192978 20 1 -0.002965194 -0.003767620 0.002192912 21 1 0.005642145 0.000000106 -0.002492917 22 8 -0.001614407 -0.004819033 0.000941732 23 8 -0.001614368 0.004819073 0.000941767 ------------------------------------------------------------------- Cartesian Forces: Max 0.021539151 RMS 0.006301749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010706849 RMS 0.002309316 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -3.43D-03 DEPred=-2.67D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 3.0000D-01 7.7748D-01 Trust test= 1.28D+00 RLast= 2.59D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01105 0.01294 0.01826 0.02136 Eigenvalues --- 0.02257 0.02553 0.02833 0.03332 0.03941 Eigenvalues --- 0.04155 0.04605 0.04893 0.05182 0.05267 Eigenvalues --- 0.05408 0.05583 0.06220 0.06878 0.06911 Eigenvalues --- 0.06972 0.07155 0.07924 0.07963 0.07968 Eigenvalues --- 0.08653 0.08722 0.09116 0.09763 0.10594 Eigenvalues --- 0.11954 0.12059 0.12325 0.12554 0.15355 Eigenvalues --- 0.15605 0.17404 0.17461 0.19259 0.23247 Eigenvalues --- 0.25351 0.28524 0.30673 0.31828 0.32464 Eigenvalues --- 0.32857 0.33060 0.33805 0.33974 0.34110 Eigenvalues --- 0.34903 0.34980 0.35275 0.35277 0.36465 Eigenvalues --- 0.36642 0.36817 0.36824 0.40576 0.41276 Eigenvalues --- 0.41355 0.45258 0.56629 RFO step: Lambda=-3.29283408D-03 EMin= 5.95838577D-03 Quartic linear search produced a step of 0.54666. Iteration 1 RMS(Cart)= 0.02622484 RMS(Int)= 0.00092550 Iteration 2 RMS(Cart)= 0.00084091 RMS(Int)= 0.00041260 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00041260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06729 -0.00020 0.00059 -0.00094 -0.00035 2.06693 R2 2.88824 -0.01071 0.00067 -0.00740 -0.00660 2.88165 R3 2.91844 0.00170 0.00106 0.00436 0.00532 2.92376 R4 2.96929 -0.00683 -0.01928 -0.00013 -0.01941 2.94988 R5 2.05251 -0.00011 -0.00049 -0.00017 -0.00066 2.05185 R6 2.51345 0.00730 -0.00450 0.00395 -0.00022 2.51323 R7 2.05251 -0.00011 -0.00049 -0.00017 -0.00066 2.05185 R8 2.88824 -0.01071 0.00067 -0.00740 -0.00660 2.88165 R9 2.06729 -0.00020 0.00059 -0.00094 -0.00035 2.06693 R10 2.91844 0.00169 0.00106 0.00436 0.00532 2.92376 R11 2.96928 -0.00683 -0.01928 -0.00011 -0.01940 2.94988 R12 2.07465 -0.00088 -0.00203 -0.00123 -0.00325 2.07140 R13 2.06859 -0.00070 -0.00600 -0.00012 -0.00612 2.06247 R14 2.94204 -0.00130 0.00481 -0.00643 -0.00193 2.94011 R15 2.07465 -0.00088 -0.00203 -0.00123 -0.00325 2.07140 R16 2.06859 -0.00070 -0.00600 -0.00012 -0.00612 2.06247 R17 2.08889 -0.00294 -0.00402 -0.00656 -0.01057 2.07832 R18 2.09292 -0.00300 -0.00348 -0.00612 -0.00960 2.08332 R19 2.65945 0.00202 -0.00690 0.00990 0.00305 2.66249 R20 2.65945 0.00202 -0.00690 0.00990 0.00305 2.66249 R21 3.01472 -0.01034 -0.00092 -0.01525 -0.01624 2.99847 R22 2.07888 -0.00116 -0.00036 -0.00198 -0.00234 2.07653 R23 2.65770 0.00455 -0.00683 0.01165 0.00481 2.66251 R24 2.07888 -0.00116 -0.00036 -0.00198 -0.00234 2.07653 R25 2.65769 0.00455 -0.00682 0.01165 0.00481 2.66251 A1 1.96759 -0.00054 -0.01727 0.00065 -0.01782 1.94978 A2 1.95394 -0.00117 -0.00165 -0.01258 -0.01568 1.93826 A3 1.89139 0.00223 0.02574 0.01286 0.03888 1.93028 A4 1.93372 -0.00031 -0.01011 -0.01077 -0.02105 1.91267 A5 1.87810 -0.00133 0.00684 -0.00128 0.00576 1.88385 A6 1.83186 0.00130 0.00024 0.01323 0.01352 1.84537 A7 2.10924 0.00042 0.00097 0.00432 0.00323 2.11248 A8 1.99960 -0.00052 0.00125 -0.00075 0.00026 1.99987 A9 2.15741 0.00038 0.00269 0.00810 0.00874 2.16615 A10 2.15741 0.00038 0.00269 0.00810 0.00874 2.16615 A11 1.99960 -0.00053 0.00126 -0.00075 0.00026 1.99987 A12 2.10924 0.00042 0.00097 0.00432 0.00323 2.11248 A13 1.96759 -0.00054 -0.01727 0.00065 -0.01781 1.94978 A14 1.93372 -0.00031 -0.01011 -0.01077 -0.02105 1.91267 A15 1.87810 -0.00133 0.00684 -0.00129 0.00575 1.88385 A16 1.95394 -0.00117 -0.00165 -0.01257 -0.01567 1.93826 A17 1.89139 0.00223 0.02574 0.01286 0.03888 1.93028 A18 1.83186 0.00130 0.00024 0.01323 0.01351 1.84537 A19 1.90018 0.00099 0.00498 0.00427 0.00928 1.90946 A20 1.91742 -0.00027 -0.01032 -0.00152 -0.01184 1.90559 A21 1.91565 -0.00077 -0.00052 -0.00049 -0.00109 1.91456 A22 1.86073 -0.00011 0.00377 0.00094 0.00475 1.86548 A23 1.93686 -0.00095 0.00151 -0.00355 -0.00209 1.93478 A24 1.93210 0.00114 0.00069 0.00045 0.00108 1.93317 A25 1.91565 -0.00077 -0.00052 -0.00048 -0.00109 1.91456 A26 1.90018 0.00099 0.00498 0.00427 0.00928 1.90946 A27 1.91742 -0.00027 -0.01032 -0.00152 -0.01184 1.90559 A28 1.93686 -0.00095 0.00151 -0.00355 -0.00208 1.93478 A29 1.93210 0.00114 0.00069 0.00045 0.00108 1.93317 A30 1.86073 -0.00011 0.00377 0.00094 0.00475 1.86548 A31 1.85616 0.00477 0.01364 0.02071 0.03436 1.89052 A32 1.91270 -0.00044 -0.00597 -0.00077 -0.00676 1.90594 A33 1.91270 -0.00044 -0.00597 -0.00077 -0.00676 1.90594 A34 1.93605 -0.00084 -0.00789 0.00006 -0.00784 1.92821 A35 1.93605 -0.00084 -0.00789 0.00005 -0.00784 1.92821 A36 1.90948 -0.00206 0.01356 -0.01821 -0.00473 1.90475 A37 1.89656 0.00184 0.00279 0.00163 0.00436 1.90092 A38 1.89872 0.00038 0.00749 0.00529 0.01267 1.91139 A39 2.01494 -0.00351 -0.00120 -0.01731 -0.01846 1.99648 A40 1.90242 0.00065 -0.01490 0.02213 0.00713 1.90955 A41 1.82300 0.00159 0.00274 -0.00046 0.00224 1.82523 A42 1.92456 -0.00068 0.00162 -0.00885 -0.00721 1.91735 A43 1.89656 0.00184 0.00279 0.00163 0.00436 1.90091 A44 1.89872 0.00038 0.00750 0.00529 0.01267 1.91139 A45 2.01494 -0.00351 -0.00120 -0.01731 -0.01846 1.99648 A46 1.90242 0.00065 -0.01490 0.02213 0.00713 1.90955 A47 1.82300 0.00159 0.00274 -0.00046 0.00224 1.82523 A48 1.92457 -0.00068 0.00162 -0.00885 -0.00722 1.91735 A49 1.92226 -0.00059 -0.01000 0.00700 -0.00313 1.91913 A50 1.92226 -0.00059 -0.01000 0.00700 -0.00313 1.91913 D1 -0.16340 0.00100 0.00752 0.05073 0.05868 -0.10471 D2 -3.11519 -0.00052 -0.01711 -0.01482 -0.03126 3.13673 D3 -2.36859 0.00322 0.03277 0.07563 0.10814 -2.26045 D4 0.96280 0.00170 0.00814 0.01009 0.01819 0.98099 D5 1.92116 0.00257 0.03382 0.06621 0.09988 2.02104 D6 -1.03064 0.00105 0.00920 0.00066 0.00994 -1.02070 D7 -3.12877 0.00037 0.02672 0.00801 0.03450 -3.09428 D8 1.03121 0.00139 0.02207 0.00998 0.03186 1.06307 D9 -1.00044 0.00111 0.02041 0.00727 0.02755 -0.97288 D10 -0.91601 -0.00149 -0.00643 -0.00936 -0.01576 -0.93178 D11 -3.03921 -0.00047 -0.01108 -0.00739 -0.01840 -3.05762 D12 1.21233 -0.00075 -0.01273 -0.01010 -0.02271 1.18962 D13 1.10633 -0.00247 -0.00313 -0.00875 -0.01189 1.09445 D14 -1.01687 -0.00145 -0.00778 -0.00678 -0.01453 -1.03140 D15 -3.04851 -0.00173 -0.00944 -0.00949 -0.01883 -3.06735 D16 3.09964 0.00021 -0.00967 0.00825 -0.00143 3.09821 D17 -1.11447 0.00226 -0.02166 0.03875 0.01712 -1.09735 D18 1.05935 -0.00093 -0.01436 0.01842 0.00409 1.06345 D19 0.96716 0.00034 -0.00742 0.00072 -0.00672 0.96044 D20 3.03624 0.00239 -0.01942 0.03122 0.01183 3.04807 D21 -1.07312 -0.00080 -0.01212 0.01090 -0.00120 -1.07432 D22 -1.09327 0.00066 0.00084 0.00708 0.00798 -1.08529 D23 0.97581 0.00271 -0.01116 0.03758 0.02653 1.00234 D24 -3.13355 -0.00048 -0.00386 0.01725 0.01350 -3.12005 D25 2.94587 0.00157 0.02513 0.06709 0.09238 3.03824 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.94587 -0.00157 -0.02513 -0.06709 -0.09238 -3.03824 D29 3.11519 0.00052 0.01711 0.01481 0.03126 -3.13673 D30 -0.96280 -0.00170 -0.00814 -0.01009 -0.01819 -0.98100 D31 1.03064 -0.00105 -0.00919 -0.00067 -0.00994 1.02070 D32 0.16340 -0.00100 -0.00752 -0.05073 -0.05869 0.10471 D33 2.36859 -0.00322 -0.03277 -0.07564 -0.10814 2.26045 D34 -1.92115 -0.00257 -0.03382 -0.06621 -0.09989 -2.02104 D35 3.03921 0.00047 0.01108 0.00739 0.01841 3.05762 D36 -1.21233 0.00075 0.01273 0.01010 0.02271 -1.18962 D37 0.91601 0.00149 0.00643 0.00937 0.01576 0.93178 D38 -1.03121 -0.00139 -0.02206 -0.00998 -0.03185 -1.06307 D39 1.00043 -0.00111 -0.02041 -0.00726 -0.02755 0.97288 D40 3.12877 -0.00037 -0.02672 -0.00800 -0.03449 3.09428 D41 1.01687 0.00145 0.00778 0.00678 0.01453 1.03140 D42 3.04851 0.00173 0.00944 0.00950 0.01884 3.06735 D43 -1.10634 0.00248 0.00313 0.00876 0.01189 -1.09445 D44 -0.96716 -0.00034 0.00742 -0.00072 0.00672 -0.96044 D45 -3.03624 -0.00239 0.01942 -0.03122 -0.01183 -3.04807 D46 1.07312 0.00080 0.01212 -0.01090 0.00120 1.07432 D47 -3.09964 -0.00021 0.00967 -0.00825 0.00143 -3.09821 D48 1.11447 -0.00226 0.02166 -0.03875 -0.01712 1.09735 D49 -1.05936 0.00093 0.01437 -0.01843 -0.00409 -1.06345 D50 1.09327 -0.00066 -0.00084 -0.00708 -0.00799 1.08528 D51 -0.97581 -0.00271 0.01116 -0.03758 -0.02653 -1.00235 D52 3.13355 0.00048 0.00386 -0.01725 -0.01350 3.12005 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10109 0.00013 0.00682 0.00273 0.00953 2.11062 D55 -2.11956 0.00011 0.01288 0.00193 0.01481 -2.10475 D56 -2.10109 -0.00013 -0.00682 -0.00273 -0.00953 -2.11062 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06254 -0.00002 0.00606 -0.00080 0.00527 2.06782 D59 2.11956 -0.00011 -0.01287 -0.00193 -0.01481 2.10475 D60 -2.06254 0.00002 -0.00606 0.00080 -0.00527 -2.06781 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.30805 -0.00204 0.00211 0.00820 0.01032 2.31837 D63 -1.93085 0.00304 0.01046 0.03313 0.04358 -1.88727 D64 0.21057 0.00003 0.00464 0.02084 0.02552 0.23608 D65 -2.30805 0.00204 -0.00211 -0.00820 -0.01032 -2.31837 D66 1.93085 -0.00304 -0.01046 -0.03313 -0.04358 1.88727 D67 -0.21057 -0.00003 -0.00464 -0.02084 -0.02552 -0.23608 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.06674 -0.00189 -0.00214 -0.01992 -0.02203 -2.08877 D70 2.15964 -0.00225 0.00164 -0.01989 -0.01823 2.14141 D71 2.06674 0.00189 0.00214 0.01992 0.02203 2.08877 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.05680 -0.00036 0.00378 0.00003 0.00380 -2.05300 D74 -2.15964 0.00225 -0.00164 0.01989 0.01823 -2.14141 D75 2.05681 0.00036 -0.00378 -0.00003 -0.00380 2.05301 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.95626 -0.00116 -0.00302 0.02188 0.01890 -1.93736 D78 0.12504 0.00025 0.00167 0.01386 0.01553 0.14057 D79 2.16661 0.00156 -0.01347 0.03522 0.02161 2.18823 D80 1.95625 0.00116 0.00302 -0.02188 -0.01889 1.93736 D81 -0.12505 -0.00025 -0.00167 -0.01386 -0.01553 -0.14058 D82 -2.16662 -0.00156 0.01347 -0.03522 -0.02161 -2.18823 Item Value Threshold Converged? Maximum Force 0.010707 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.118715 0.001800 NO RMS Displacement 0.026345 0.001200 NO Predicted change in Energy=-2.289714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605555 0.721039 -0.174805 2 1 0 -0.605067 -0.371354 -0.119834 3 6 0 -0.717917 1.355429 1.207312 4 1 0 -0.882809 0.746512 2.091040 5 6 0 -0.717921 2.685374 1.207322 6 1 0 -0.882818 3.294278 2.091057 7 6 0 -0.605563 3.319784 -0.174788 8 1 0 -0.605083 4.412176 -0.119802 9 6 0 0.667385 2.798339 -0.882943 10 1 0 0.700307 3.188569 -1.906737 11 1 0 1.548337 3.185242 -0.367763 12 6 0 0.667390 1.242501 -0.882954 13 1 0 0.700315 0.852286 -1.906753 14 1 0 1.548344 0.855598 -0.367778 15 6 0 -3.743673 2.020397 -0.065120 16 6 0 -1.805846 2.813774 -1.035039 17 6 0 -1.805840 1.227050 -1.035050 18 1 0 -4.772950 2.020396 -0.452610 19 1 0 -1.698385 3.178946 -2.065855 20 1 0 -1.698374 0.861893 -2.065872 21 1 0 -3.788128 2.020387 1.036429 22 8 0 -3.072987 0.872414 -0.531387 23 8 0 -3.072995 3.168392 -0.531367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093775 0.000000 3 C 1.524901 2.180786 0.000000 4 H 2.282887 2.492935 1.085791 0.000000 5 C 2.404478 3.334316 1.329946 2.137132 0.000000 6 H 3.439850 4.289760 2.137132 2.547765 1.085791 7 C 2.598745 3.691547 2.404478 3.439850 1.524902 8 H 3.691547 4.783529 3.334316 4.289760 2.180787 9 C 2.537127 3.499775 2.893134 3.931624 2.510188 10 H 3.285356 4.191667 3.881889 4.944908 3.458603 11 H 3.278533 4.165091 3.311341 4.231262 2.804760 12 C 1.547187 2.192265 2.510188 3.390245 2.893134 13 H 2.173054 2.528714 3.458603 4.301141 3.881890 14 H 2.166709 2.490796 2.804760 3.459507 3.311341 15 C 3.398256 3.946430 3.349099 3.802151 3.349101 16 C 2.561297 3.524842 2.887645 3.859784 2.495646 17 C 1.561010 2.198720 2.495645 3.294744 2.887648 18 H 4.374092 4.816893 4.431795 4.819350 4.431797 19 H 3.288108 4.193683 3.873004 4.884841 3.452334 20 H 2.188658 2.550153 3.452333 4.237732 3.873005 21 H 3.644745 4.145991 3.146039 3.343028 3.146042 22 O 2.497656 2.794095 2.966939 3.419042 3.443293 23 O 3.493556 4.334724 3.443288 4.188011 2.966938 6 7 8 9 10 6 H 0.000000 7 C 2.282887 0.000000 8 H 2.492937 1.093775 0.000000 9 C 3.390246 1.547187 2.192266 0.000000 10 H 4.301142 2.173054 2.528714 1.096137 0.000000 11 H 3.459508 2.166708 2.490797 1.091412 1.757159 12 C 3.931625 2.537127 3.499775 1.555838 2.199180 13 H 4.944908 3.285357 4.191667 2.199180 2.336282 14 H 4.231262 3.278532 4.165091 2.194476 2.920670 15 C 3.802153 3.398259 3.946434 4.553182 4.950266 16 C 3.294744 1.561012 2.198722 2.477952 2.679764 17 C 3.859786 2.561299 3.524844 2.934098 3.299722 18 H 4.819351 4.374095 4.816896 5.512498 5.782357 19 H 4.237732 2.188660 2.550154 2.672267 2.403983 20 H 4.884842 3.288109 4.193683 3.278103 3.345506 21 H 3.343032 3.644749 4.145998 4.913328 5.492988 22 O 4.188015 3.493560 4.334727 4.221749 4.636152 23 O 3.419040 2.497657 2.794096 3.775049 4.016200 11 12 13 14 15 11 H 0.000000 12 C 2.194477 0.000000 13 H 2.920670 1.096137 0.000000 14 H 2.329644 1.091412 1.757159 0.000000 15 C 5.427137 4.553180 4.950265 5.427136 0.000000 16 C 3.440028 2.934097 3.299722 3.940848 2.307674 17 C 3.940849 2.477951 2.679763 3.440026 2.307674 18 H 6.428276 5.512496 5.782356 6.428274 1.099800 19 H 3.663981 3.278104 3.345508 4.338509 3.086807 20 H 4.338508 2.672264 2.403980 3.663979 3.086808 21 H 5.639724 4.913326 5.492986 5.639722 1.102446 22 O 5.170355 3.775048 4.016198 4.624257 1.408931 23 O 4.624258 4.221747 4.636152 5.170353 1.408931 16 17 18 19 20 16 C 0.000000 17 C 1.586724 0.000000 18 H 3.126080 3.126080 0.000000 19 H 1.098855 2.209979 3.660294 0.000000 20 H 2.209979 1.098855 3.660295 2.317053 0.000000 21 H 2.974875 2.974874 1.785248 3.915795 3.915795 22 O 2.372380 1.408937 2.052789 3.092607 2.060174 23 O 1.408938 2.372380 2.052789 2.060174 3.092608 21 22 23 21 H 0.000000 22 O 2.070583 0.000000 23 O 2.070583 2.295977 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 0.755060 -1.299372 0.116968 2 1 0 0.755321 -2.391764 0.171952 3 6 0 0.637089 -0.664969 1.498612 4 1 0 0.468608 -1.273876 2.381668 5 6 0 0.637092 0.664977 1.498609 6 1 0 0.468610 1.273890 2.381662 7 6 0 0.755064 1.299373 0.116961 8 1 0 0.755326 2.391765 0.171938 9 6 0 2.030876 0.777916 -0.586014 10 1 0 2.067957 1.168135 -1.609669 11 1 0 2.909730 1.164819 -0.067264 12 6 0 2.030873 -0.777922 -0.586010 13 1 0 2.067954 -1.168147 -1.609663 14 1 0 2.909726 -1.164825 -0.067257 15 6 0 -2.383471 0.000001 0.213896 16 6 0 -0.441718 0.793360 -0.748152 17 6 0 -0.441719 -0.793364 -0.748149 18 1 0 -3.411166 0.000001 -0.177770 19 1 0 -0.330069 1.158523 -1.778527 20 1 0 -0.330069 -1.158531 -1.778522 21 1 0 -2.432399 0.000003 1.315256 22 8 0 -1.710902 -1.147989 -0.249632 23 8 0 -1.710900 1.147989 -0.249634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0289831 1.1559774 1.0530128 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6513708237 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= 225 RedAO= T EigKep= 8.73D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000921 0.000001 Ang= 0.11 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=329173426. 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) = -500.600116304 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0092 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 -0.006441800 0.002463932 0.004361102 2 1 -0.000883295 0.000108064 -0.001225785 3 6 -0.002551902 -0.010964805 -0.006949387 4 1 0.002415579 -0.000154026 0.000457178 5 6 -0.002552182 0.010965050 -0.006949615 6 1 0.002415689 0.000154003 0.000457212 7 6 -0.006442391 -0.002464782 0.004360983 8 1 -0.000883311 -0.000108031 -0.001225778 9 6 0.001344018 -0.001162170 0.000390876 10 1 0.000267246 0.000128030 -0.000185316 11 1 0.001309082 0.000424542 0.000307992 12 6 0.001344160 0.001162318 0.000390961 13 1 0.000267190 -0.000128048 -0.000185294 14 1 0.001309072 -0.000424566 0.000308009 15 6 -0.006540716 -0.000000212 0.004841393 16 6 0.010795033 -0.015580249 0.000152201 17 6 0.010794606 0.015580827 0.000152232 18 1 0.000789993 0.000000057 -0.001385927 19 1 -0.001994586 0.003407702 0.001555948 20 1 -0.001994526 -0.003407746 0.001555858 21 1 0.002415015 0.000000040 -0.000513814 22 8 -0.002591043 -0.004013378 -0.000335495 23 8 -0.002590931 0.004013447 -0.000335533 ------------------------------------------------------------------- Cartesian Forces: Max 0.015580827 RMS 0.004482152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007665119 RMS 0.001650558 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.07D-03 DEPred=-2.29D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6153D-01 Trust test= 1.34D+00 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01051 0.01296 0.01612 0.02116 Eigenvalues --- 0.02262 0.02545 0.02849 0.03326 0.03916 Eigenvalues --- 0.04677 0.04762 0.04894 0.05198 0.05199 Eigenvalues --- 0.05292 0.05496 0.06286 0.06791 0.06909 Eigenvalues --- 0.07013 0.07118 0.07908 0.07948 0.07990 Eigenvalues --- 0.08709 0.08722 0.09023 0.09584 0.10690 Eigenvalues --- 0.11871 0.11984 0.12303 0.12516 0.15799 Eigenvalues --- 0.15812 0.17265 0.17293 0.19142 0.20584 Eigenvalues --- 0.25282 0.28513 0.29956 0.31368 0.32464 Eigenvalues --- 0.32826 0.33060 0.33474 0.33776 0.34051 Eigenvalues --- 0.34903 0.34999 0.35269 0.35277 0.36203 Eigenvalues --- 0.36605 0.36714 0.36824 0.39505 0.40516 Eigenvalues --- 0.41321 0.45792 0.54453 RFO step: Lambda=-1.46305470D-03 EMin= 5.95876234D-03 Quartic linear search produced a step of 0.75623. Iteration 1 RMS(Cart)= 0.02412204 RMS(Int)= 0.00079613 Iteration 2 RMS(Cart)= 0.00065064 RMS(Int)= 0.00047386 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00047386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 -0.00017 -0.00027 -0.00035 -0.00061 2.06632 R2 2.88165 -0.00766 -0.00499 -0.01261 -0.01741 2.86423 R3 2.92376 0.00212 0.00402 0.00608 0.01002 2.93378 R4 2.94988 -0.00445 -0.01468 -0.01337 -0.02812 2.92177 R5 2.05185 0.00009 -0.00050 0.00028 -0.00021 2.05163 R6 2.51323 0.00681 -0.00017 0.00962 0.00989 2.52313 R7 2.05185 0.00009 -0.00050 0.00028 -0.00021 2.05163 R8 2.88165 -0.00767 -0.00499 -0.01261 -0.01741 2.86423 R9 2.06693 -0.00017 -0.00027 -0.00035 -0.00061 2.06632 R10 2.92376 0.00212 0.00402 0.00608 0.01002 2.93378 R11 2.94988 -0.00445 -0.01467 -0.01341 -0.02815 2.92174 R12 2.07140 0.00023 -0.00246 0.00232 -0.00014 2.07126 R13 2.06247 0.00135 -0.00463 0.00531 0.00069 2.06316 R14 2.94011 -0.00075 -0.00146 0.00257 0.00087 2.94097 R15 2.07140 0.00023 -0.00246 0.00232 -0.00014 2.07126 R16 2.06247 0.00135 -0.00463 0.00532 0.00069 2.06316 R17 2.07832 -0.00025 -0.00800 0.00119 -0.00680 2.07152 R18 2.08332 -0.00061 -0.00726 0.00025 -0.00701 2.07631 R19 2.66249 0.00205 0.00230 0.00641 0.00879 2.67128 R20 2.66249 0.00205 0.00230 0.00641 0.00879 2.67128 R21 2.99847 -0.00722 -0.01228 -0.02123 -0.03380 2.96468 R22 2.07653 -0.00052 -0.00177 -0.00172 -0.00349 2.07305 R23 2.66251 0.00501 0.00364 0.00881 0.01242 2.67493 R24 2.07653 -0.00052 -0.00177 -0.00172 -0.00349 2.07305 R25 2.66251 0.00501 0.00364 0.00881 0.01242 2.67493 A1 1.94978 0.00009 -0.01347 0.01326 -0.00104 1.94874 A2 1.93826 -0.00035 -0.01186 0.00940 -0.00321 1.93505 A3 1.93028 0.00023 0.02940 -0.02027 0.00922 1.93950 A4 1.91267 0.00005 -0.01592 -0.00033 -0.01633 1.89634 A5 1.88385 -0.00065 0.00435 0.00164 0.00626 1.89012 A6 1.84537 0.00064 0.01022 -0.00492 0.00531 1.85068 A7 2.11248 0.00045 0.00244 0.00222 0.00195 2.11442 A8 1.99987 -0.00061 0.00020 -0.00018 -0.00033 1.99954 A9 2.16615 0.00020 0.00661 -0.00103 0.00287 2.16901 A10 2.16615 0.00020 0.00661 -0.00103 0.00286 2.16901 A11 1.99987 -0.00061 0.00020 -0.00018 -0.00033 1.99954 A12 2.11248 0.00045 0.00244 0.00222 0.00195 2.11442 A13 1.94978 0.00009 -0.01347 0.01326 -0.00104 1.94874 A14 1.91267 0.00005 -0.01592 -0.00033 -0.01633 1.89634 A15 1.88385 -0.00065 0.00435 0.00164 0.00627 1.89012 A16 1.93826 -0.00035 -0.01185 0.00940 -0.00321 1.93505 A17 1.93028 0.00023 0.02940 -0.02028 0.00921 1.93949 A18 1.84537 0.00065 0.01022 -0.00491 0.00531 1.85069 A19 1.90946 0.00027 0.00702 -0.00283 0.00424 1.91370 A20 1.90559 0.00038 -0.00895 0.00358 -0.00532 1.90027 A21 1.91456 -0.00063 -0.00082 -0.00154 -0.00252 1.91204 A22 1.86548 -0.00025 0.00359 -0.00286 0.00073 1.86621 A23 1.93478 -0.00064 -0.00158 0.00020 -0.00139 1.93339 A24 1.93317 0.00089 0.00081 0.00345 0.00431 1.93748 A25 1.91456 -0.00063 -0.00082 -0.00154 -0.00252 1.91204 A26 1.90946 0.00027 0.00702 -0.00283 0.00424 1.91370 A27 1.90559 0.00038 -0.00895 0.00358 -0.00532 1.90027 A28 1.93478 -0.00064 -0.00158 0.00019 -0.00139 1.93339 A29 1.93317 0.00089 0.00081 0.00345 0.00431 1.93748 A30 1.86548 -0.00025 0.00359 -0.00286 0.00073 1.86621 A31 1.89052 0.00193 0.02598 0.00558 0.03158 1.92210 A32 1.90594 0.00019 -0.00511 -0.00164 -0.00675 1.89919 A33 1.90594 0.00019 -0.00511 -0.00164 -0.00675 1.89919 A34 1.92821 -0.00006 -0.00593 -0.00197 -0.00794 1.92027 A35 1.92821 -0.00006 -0.00593 -0.00197 -0.00795 1.92027 A36 1.90475 -0.00216 -0.00358 0.00163 -0.00229 1.90246 A37 1.90092 0.00131 0.00329 0.00503 0.00828 1.90920 A38 1.91139 -0.00040 0.00958 -0.01133 -0.00228 1.90911 A39 1.99648 -0.00159 -0.01396 -0.00383 -0.01776 1.97872 A40 1.90955 0.00085 0.00539 0.01832 0.02362 1.93317 A41 1.82523 0.00091 0.00169 0.00578 0.00741 1.83264 A42 1.91735 -0.00090 -0.00546 -0.01156 -0.01719 1.90016 A43 1.90091 0.00131 0.00330 0.00503 0.00828 1.90920 A44 1.91139 -0.00040 0.00958 -0.01132 -0.00228 1.90911 A45 1.99648 -0.00159 -0.01396 -0.00383 -0.01776 1.97872 A46 1.90955 0.00085 0.00539 0.01832 0.02362 1.93317 A47 1.82523 0.00091 0.00169 0.00578 0.00741 1.83264 A48 1.91735 -0.00090 -0.00546 -0.01155 -0.01719 1.90016 A49 1.91913 0.00012 -0.00236 -0.00953 -0.01233 1.90680 A50 1.91913 0.00012 -0.00236 -0.00953 -0.01233 1.90680 D1 -0.10471 0.00123 0.04438 0.03402 0.07852 -0.02619 D2 3.13673 0.00090 -0.02364 0.02338 0.00000 3.13673 D3 -2.26045 0.00157 0.08178 0.01308 0.09473 -2.16572 D4 0.98099 0.00124 0.01376 0.00244 0.01621 0.99721 D5 2.02104 0.00113 0.07554 0.01818 0.09362 2.11467 D6 -1.02070 0.00080 0.00752 0.00754 0.01511 -1.00559 D7 -3.09428 -0.00111 0.02609 -0.02468 0.00118 -3.09310 D8 1.06307 -0.00009 0.02409 -0.02212 0.00180 1.06487 D9 -0.97288 -0.00016 0.02084 -0.01912 0.00156 -0.97132 D10 -0.93178 -0.00119 -0.01192 -0.00157 -0.01353 -0.94531 D11 -3.05762 -0.00018 -0.01392 0.00099 -0.01291 -3.07053 D12 1.18962 -0.00025 -0.01717 0.00399 -0.01315 1.17646 D13 1.09445 -0.00158 -0.00899 -0.00245 -0.01140 1.08305 D14 -1.03140 -0.00056 -0.01099 0.00011 -0.01078 -1.04217 D15 -3.06735 -0.00063 -0.01424 0.00311 -0.01102 -3.07836 D16 3.09821 0.00018 -0.00108 0.00081 -0.00035 3.09786 D17 -1.09735 0.00177 0.01295 0.01938 0.03227 -1.06507 D18 1.06345 -0.00089 0.00309 -0.00752 -0.00432 1.05913 D19 0.96044 0.00034 -0.00508 -0.00402 -0.00905 0.95139 D20 3.04807 0.00193 0.00895 0.01455 0.02357 3.07164 D21 -1.07432 -0.00073 -0.00091 -0.01235 -0.01302 -1.08735 D22 -1.08529 0.00027 0.00604 -0.00193 0.00412 -1.08116 D23 1.00234 0.00186 0.02007 0.01665 0.03674 1.03908 D24 -3.12005 -0.00080 0.01021 -0.01025 0.00015 -3.11990 D25 3.03824 0.00036 0.06986 0.01123 0.08126 3.11950 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -3.03824 -0.00036 -0.06986 -0.01123 -0.08125 -3.11950 D29 -3.13673 -0.00090 0.02364 -0.02338 0.00000 -3.13673 D30 -0.98100 -0.00124 -0.01376 -0.00244 -0.01621 -0.99720 D31 1.02070 -0.00080 -0.00752 -0.00753 -0.01510 1.00560 D32 0.10471 -0.00123 -0.04438 -0.03402 -0.07852 0.02619 D33 2.26045 -0.00157 -0.08178 -0.01309 -0.09473 2.16572 D34 -2.02104 -0.00113 -0.07554 -0.01818 -0.09362 -2.11466 D35 3.05762 0.00018 0.01392 -0.00099 0.01291 3.07053 D36 -1.18962 0.00025 0.01717 -0.00400 0.01315 -1.17647 D37 0.93178 0.00119 0.01192 0.00156 0.01353 0.94530 D38 -1.06307 0.00009 -0.02409 0.02212 -0.00181 -1.06487 D39 0.97288 0.00016 -0.02083 0.01911 -0.00157 0.97132 D40 3.09428 0.00111 -0.02609 0.02467 -0.00119 3.09309 D41 1.03140 0.00056 0.01099 -0.00012 0.01077 1.04217 D42 3.06735 0.00063 0.01424 -0.00313 0.01101 3.07835 D43 -1.09445 0.00158 0.00899 0.00243 0.01139 -1.08306 D44 -0.96044 -0.00034 0.00508 0.00402 0.00905 -0.95139 D45 -3.04807 -0.00193 -0.00895 -0.01455 -0.02357 -3.07164 D46 1.07432 0.00073 0.00091 0.01235 0.01302 1.08734 D47 -3.09821 -0.00018 0.00108 -0.00081 0.00035 -3.09786 D48 1.09735 -0.00177 -0.01295 -0.01938 -0.03227 1.06507 D49 -1.06345 0.00089 -0.00309 0.00752 0.00432 -1.05912 D50 1.08528 -0.00027 -0.00604 0.00193 -0.00412 1.08116 D51 -1.00235 -0.00186 -0.02007 -0.01665 -0.03674 -1.03909 D52 3.12005 0.00080 -0.01021 0.01026 -0.00014 3.11990 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11062 -0.00049 0.00721 -0.00443 0.00274 2.11336 D55 -2.10475 -0.00064 0.01120 -0.00567 0.00553 -2.09923 D56 -2.11062 0.00049 -0.00721 0.00443 -0.00274 -2.11336 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06782 -0.00015 0.00399 -0.00124 0.00278 2.07060 D59 2.10475 0.00064 -0.01120 0.00567 -0.00552 2.09923 D60 -2.06781 0.00015 -0.00399 0.00124 -0.00278 -2.07060 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.31837 -0.00084 0.00781 0.01978 0.02760 2.34597 D63 -1.88727 0.00161 0.03296 0.02441 0.05733 -1.82994 D64 0.23608 0.00010 0.01930 0.02177 0.04105 0.27713 D65 -2.31837 0.00084 -0.00781 -0.01978 -0.02760 -2.34597 D66 1.88727 -0.00161 -0.03296 -0.02441 -0.05733 1.82994 D67 -0.23608 -0.00010 -0.01930 -0.02177 -0.04105 -0.27713 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.08877 -0.00081 -0.01666 -0.00016 -0.01688 -2.10565 D70 2.14141 -0.00066 -0.01378 0.00144 -0.01235 2.12906 D71 2.08877 0.00081 0.01666 0.00015 0.01688 2.10565 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.05300 0.00015 0.00287 0.00160 0.00453 -2.04847 D74 -2.14141 0.00066 0.01378 -0.00145 0.01235 -2.12906 D75 2.05301 -0.00015 -0.00287 -0.00160 -0.00454 2.04847 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.93736 -0.00104 0.01429 0.00495 0.01943 -1.91793 D78 0.14057 0.00031 0.01174 0.01285 0.02466 0.16523 D79 2.18823 0.00136 0.01635 0.03180 0.04784 2.23607 D80 1.93736 0.00104 -0.01429 -0.00495 -0.01944 1.91792 D81 -0.14058 -0.00031 -0.01174 -0.01285 -0.02466 -0.16523 D82 -2.18823 -0.00136 -0.01634 -0.03180 -0.04784 -2.23607 Item Value Threshold Converged? Maximum Force 0.007665 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.141440 0.001800 NO RMS Displacement 0.024261 0.001200 NO Predicted change in Energy=-1.466020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632380 0.722707 -0.186914 2 1 0 -0.631932 -0.369322 -0.131184 3 6 0 -0.743673 1.352808 1.187092 4 1 0 -0.835835 0.741383 2.079484 5 6 0 -0.743682 2.687989 1.187099 6 1 0 -0.835851 3.299403 2.079498 7 6 0 -0.632398 3.318108 -0.186900 8 1 0 -0.631962 4.410136 -0.131157 9 6 0 0.662352 2.798567 -0.868018 10 1 0 0.722046 3.187344 -1.891071 11 1 0 1.526902 3.189997 -0.328287 12 6 0 0.662364 1.242271 -0.868024 13 1 0 0.722065 0.853504 -1.891081 14 1 0 1.526919 0.850848 -0.328295 15 6 0 -3.731932 2.020400 -0.054368 16 6 0 -1.805989 2.804833 -1.052757 17 6 0 -1.805986 1.235993 -1.052772 18 1 0 -4.767437 2.020402 -0.414072 19 1 0 -1.702789 3.193732 -2.073315 20 1 0 -1.702784 0.847117 -2.073338 21 1 0 -3.713281 2.020389 1.044209 22 8 0 -3.077284 0.869568 -0.549575 23 8 0 -3.077287 3.171244 -0.549552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093450 0.000000 3 C 1.515687 2.171651 0.000000 4 H 2.275588 2.482397 1.085678 0.000000 5 C 2.400549 3.331293 1.335181 2.143389 0.000000 6 H 3.437642 4.288151 2.143389 2.558019 1.085678 7 C 2.595402 3.687852 2.400551 3.437644 1.515687 8 H 3.687851 4.779459 3.331294 4.288152 2.171652 9 C 2.539573 3.500517 2.879341 3.894142 2.492522 10 H 3.288322 4.192892 3.871556 4.916811 3.445700 11 H 3.281769 4.167514 3.290464 4.168405 2.775601 12 C 1.552489 2.194395 2.492521 3.344143 2.879340 13 H 2.180784 2.534926 3.445700 4.266734 3.871556 14 H 2.167714 2.487630 2.775599 3.375203 3.290462 15 C 3.362856 3.914930 3.304028 3.817930 3.304021 16 C 2.542104 3.507560 2.872946 3.874269 2.481754 17 C 1.546132 2.191978 2.481763 3.316151 2.872943 18 H 4.339851 4.784685 4.381790 4.828168 4.381783 19 H 3.287894 4.196899 3.865121 4.900139 3.435980 20 H 2.172519 2.529508 3.435990 4.243667 3.865118 21 H 3.562526 4.072712 3.047073 3.314717 3.047068 22 O 2.476014 2.773021 2.948775 3.457235 3.430508 23 O 3.479140 4.323240 3.430510 4.223761 2.948763 6 7 8 9 10 6 H 0.000000 7 C 2.275588 0.000000 8 H 2.482397 1.093450 0.000000 9 C 3.344143 1.552489 2.194395 0.000000 10 H 4.266734 2.180784 2.534928 1.096061 0.000000 11 H 3.375204 2.167713 2.487629 1.091775 1.757867 12 C 3.894140 2.539575 3.500518 1.556296 2.198522 13 H 4.916810 3.288325 4.192894 2.198521 2.333840 14 H 4.168401 3.281770 4.167513 2.198269 2.923920 15 C 3.817921 3.362845 3.914914 4.536222 4.957132 16 C 3.316141 1.546117 2.191959 2.475253 2.690734 17 C 3.874266 2.542095 3.507548 2.927194 3.301736 18 H 4.828157 4.339838 4.784665 5.504018 5.803249 19 H 4.243654 2.172503 2.529484 2.683801 2.431682 20 H 4.900135 3.287883 4.196884 3.294666 3.374861 21 H 3.314710 3.562519 4.072702 4.838216 5.445161 22 O 4.223759 3.479131 4.323227 4.219872 4.648290 23 O 3.457219 2.475999 2.772998 3.771632 4.029251 11 12 13 14 15 11 H 0.000000 12 C 2.198267 0.000000 13 H 2.923916 1.096061 0.000000 14 H 2.339149 1.091775 1.757867 0.000000 15 C 5.394287 4.536228 4.957142 5.394294 0.000000 16 C 3.432401 2.927200 3.301747 3.930799 2.306810 17 C 3.930796 2.475263 2.690744 3.432413 2.306810 18 H 6.402657 5.504026 5.803261 6.402666 1.096201 19 H 3.670973 3.294674 3.374876 4.354906 3.093587 20 H 4.354901 2.683814 2.431697 3.670990 3.093587 21 H 5.541773 4.838220 5.445167 5.541777 1.098735 22 O 5.160609 3.771642 4.029262 4.609555 1.413580 23 O 4.609541 4.219876 4.648301 5.160611 1.413581 16 17 18 19 20 16 C 0.000000 17 C 1.568840 0.000000 18 H 3.129444 3.129445 0.000000 19 H 1.097010 2.210180 3.677208 0.000000 20 H 2.210179 1.097010 3.677209 2.346615 0.000000 21 H 2.941153 2.941153 1.799396 3.890728 3.890728 22 O 2.369522 1.415511 2.049243 3.100445 2.052220 23 O 1.415511 2.369522 2.049244 2.052220 3.100444 21 22 23 21 H 0.000000 22 O 2.066163 0.000000 23 O 2.066162 2.301676 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 0.735770 -1.297702 0.108513 2 1 0 0.736218 -2.389732 0.164243 3 6 0 0.624478 -0.667601 1.482519 4 1 0 0.532315 -1.279026 2.374911 5 6 0 0.624470 0.667580 1.482526 6 1 0 0.532302 1.278994 2.374924 7 6 0 0.735755 1.297699 0.108527 8 1 0 0.736192 2.389727 0.164270 9 6 0 2.030505 0.778157 -0.572591 10 1 0 2.090199 1.166934 -1.595645 11 1 0 2.895055 1.169586 -0.032861 12 6 0 2.030515 -0.778139 -0.572597 13 1 0 2.090216 -1.166906 -1.595655 14 1 0 2.895070 -1.169563 -0.032869 15 6 0 -2.363781 -0.000006 0.241059 16 6 0 -0.437837 0.784425 -0.757330 17 6 0 -0.437835 -0.784415 -0.757345 18 1 0 -3.399285 -0.000003 -0.118645 19 1 0 -0.334636 1.173323 -1.777888 20 1 0 -0.334633 -1.173292 -1.777912 21 1 0 -2.345129 -0.000017 1.339635 22 8 0 -1.709133 -1.150839 -0.254148 23 8 0 -1.709134 1.150838 -0.254125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0385674 1.1668401 1.0596257 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2942842103 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= 225 RedAO= T EigKep= 8.38D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000393 -0.000002 Ang= -0.05 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=329173426. 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) = -500.601859714 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0091 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 0.000424220 0.001502347 0.003581090 2 1 -0.001479859 -0.000010488 -0.001831607 3 6 -0.000021754 -0.003713666 -0.001803039 4 1 0.000420765 0.000259027 0.000391448 5 6 -0.000021269 0.003714005 -0.001802238 6 1 0.000420662 -0.000259023 0.000391440 7 6 0.000428214 -0.001500576 0.003584068 8 1 -0.001479124 0.000010872 -0.001831063 9 6 0.000909166 -0.000993405 0.000481192 10 1 0.000015210 0.000281859 -0.000205013 11 1 0.001305343 0.000012205 0.000015220 12 6 0.000907997 0.000993631 0.000480616 13 1 0.000015256 -0.000281972 -0.000205003 14 1 0.001305358 -0.000012050 0.000015316 15 6 -0.001528188 0.000000124 0.001670705 16 6 0.004301341 -0.006411318 -0.000839912 17 6 0.004304464 0.006408975 -0.000836958 18 1 -0.001293694 -0.000000028 0.000294499 19 1 -0.001346240 0.001503699 -0.000120214 20 1 -0.001345778 -0.001504119 -0.000119679 21 1 -0.000367757 -0.000000054 0.000942685 22 8 -0.002936558 0.000576435 -0.001126845 23 8 -0.002937776 -0.000576481 -0.001126707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006411318 RMS 0.001870469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277895 RMS 0.000910606 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.74D-03 DEPred=-1.47D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4224D-01 Trust test= 1.19D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.00947 0.01297 0.01588 0.02108 Eigenvalues --- 0.02265 0.02550 0.02791 0.03323 0.03922 Eigenvalues --- 0.04711 0.04825 0.04890 0.05071 0.05210 Eigenvalues --- 0.05305 0.05430 0.06167 0.06720 0.06947 Eigenvalues --- 0.07048 0.07290 0.07885 0.07940 0.08010 Eigenvalues --- 0.08380 0.08853 0.08980 0.09793 0.10628 Eigenvalues --- 0.11808 0.11917 0.12250 0.12492 0.15844 Eigenvalues --- 0.15990 0.17189 0.17235 0.19030 0.22771 Eigenvalues --- 0.25282 0.28497 0.29226 0.31559 0.32464 Eigenvalues --- 0.32809 0.33060 0.33219 0.33764 0.34040 Eigenvalues --- 0.34903 0.35005 0.35261 0.35277 0.35838 Eigenvalues --- 0.36561 0.36776 0.36824 0.38655 0.40500 Eigenvalues --- 0.41266 0.46965 0.50444 RFO step: Lambda=-5.56145877D-04 EMin= 5.96664932D-03 Quartic linear search produced a step of 0.26486. Iteration 1 RMS(Cart)= 0.01252205 RMS(Int)= 0.00016662 Iteration 2 RMS(Cart)= 0.00015631 RMS(Int)= 0.00010309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06632 -0.00008 -0.00016 -0.00016 -0.00032 2.06600 R2 2.86423 -0.00204 -0.00461 -0.00343 -0.00800 2.85623 R3 2.93378 0.00170 0.00265 0.00305 0.00570 2.93948 R4 2.92177 0.00167 -0.00745 0.01069 0.00322 2.92499 R5 2.05163 0.00014 -0.00006 0.00009 0.00004 2.05167 R6 2.52313 0.00169 0.00262 -0.00135 0.00137 2.52450 R7 2.05163 0.00014 -0.00006 0.00009 0.00004 2.05167 R8 2.86423 -0.00204 -0.00461 -0.00343 -0.00800 2.85623 R9 2.06632 -0.00008 -0.00016 -0.00016 -0.00032 2.06600 R10 2.93378 0.00170 0.00265 0.00305 0.00570 2.93948 R11 2.92174 0.00168 -0.00746 0.01079 0.00331 2.92504 R12 2.07126 0.00029 -0.00004 0.00077 0.00073 2.07199 R13 2.06316 0.00105 0.00018 0.00131 0.00149 2.06465 R14 2.94097 -0.00080 0.00023 -0.00228 -0.00207 2.93891 R15 2.07126 0.00029 -0.00004 0.00077 0.00073 2.07199 R16 2.06316 0.00105 0.00018 0.00131 0.00149 2.06465 R17 2.07152 0.00113 -0.00180 0.00228 0.00048 2.07200 R18 2.07631 0.00094 -0.00186 0.00246 0.00060 2.07691 R19 2.67128 0.00049 0.00233 -0.00006 0.00228 2.67356 R20 2.67128 0.00049 0.00233 -0.00006 0.00228 2.67356 R21 2.96468 -0.00418 -0.00895 -0.01233 -0.02138 2.94330 R22 2.07305 0.00052 -0.00092 0.00081 -0.00011 2.07294 R23 2.67493 0.00428 0.00329 0.00788 0.01117 2.68609 R24 2.07305 0.00052 -0.00092 0.00081 -0.00011 2.07294 R25 2.67493 0.00428 0.00329 0.00788 0.01117 2.68609 A1 1.94874 0.00033 -0.00028 0.00842 0.00810 1.95683 A2 1.93505 0.00003 -0.00085 0.00042 -0.00044 1.93460 A3 1.93950 -0.00088 0.00244 -0.01336 -0.01094 1.92856 A4 1.89634 -0.00019 -0.00433 -0.00152 -0.00585 1.89049 A5 1.89012 0.00019 0.00166 0.00350 0.00520 1.89532 A6 1.85068 0.00054 0.00141 0.00246 0.00387 1.85455 A7 2.11442 0.00060 0.00052 0.00439 0.00438 2.11881 A8 1.99954 -0.00033 -0.00009 -0.00122 -0.00140 1.99814 A9 2.16901 -0.00027 0.00076 -0.00303 -0.00279 2.16622 A10 2.16901 -0.00027 0.00076 -0.00302 -0.00279 2.16622 A11 1.99954 -0.00033 -0.00009 -0.00123 -0.00140 1.99814 A12 2.11442 0.00060 0.00052 0.00439 0.00438 2.11881 A13 1.94874 0.00033 -0.00028 0.00842 0.00810 1.95684 A14 1.89634 -0.00019 -0.00433 -0.00152 -0.00585 1.89049 A15 1.89012 0.00019 0.00166 0.00349 0.00519 1.89531 A16 1.93505 0.00003 -0.00085 0.00042 -0.00044 1.93461 A17 1.93949 -0.00087 0.00244 -0.01334 -0.01092 1.92857 A18 1.85069 0.00054 0.00141 0.00245 0.00386 1.85454 A19 1.91370 -0.00012 0.00112 -0.00038 0.00076 1.91446 A20 1.90027 0.00071 -0.00141 0.00390 0.00251 1.90277 A21 1.91204 -0.00038 -0.00067 -0.00188 -0.00258 1.90946 A22 1.86621 -0.00019 0.00019 -0.00102 -0.00083 1.86537 A23 1.93339 -0.00022 -0.00037 0.00051 0.00016 1.93355 A24 1.93748 0.00022 0.00114 -0.00103 0.00012 1.93760 A25 1.91204 -0.00037 -0.00067 -0.00187 -0.00258 1.90946 A26 1.91370 -0.00012 0.00112 -0.00037 0.00076 1.91446 A27 1.90027 0.00071 -0.00141 0.00390 0.00250 1.90277 A28 1.93339 -0.00022 -0.00037 0.00051 0.00016 1.93355 A29 1.93748 0.00022 0.00114 -0.00103 0.00011 1.93759 A30 1.86621 -0.00019 0.00019 -0.00102 -0.00084 1.86537 A31 1.92210 -0.00058 0.00837 -0.00295 0.00541 1.92752 A32 1.89919 0.00089 -0.00179 0.00120 -0.00054 1.89865 A33 1.89919 0.00089 -0.00179 0.00120 -0.00054 1.89865 A34 1.92027 0.00091 -0.00210 0.00490 0.00280 1.92307 A35 1.92027 0.00091 -0.00210 0.00490 0.00280 1.92307 A36 1.90246 -0.00305 -0.00061 -0.00943 -0.01025 1.89221 A37 1.90920 0.00024 0.00219 -0.00098 0.00120 1.91040 A38 1.90911 -0.00015 -0.00060 0.00243 0.00160 1.91071 A39 1.97872 0.00069 -0.00470 0.00149 -0.00317 1.97555 A40 1.93317 0.00043 0.00626 0.00847 0.01471 1.94788 A41 1.83264 -0.00038 0.00196 -0.00125 0.00064 1.83328 A42 1.90016 -0.00081 -0.00455 -0.00997 -0.01457 1.88559 A43 1.90920 0.00024 0.00219 -0.00097 0.00121 1.91041 A44 1.90911 -0.00015 -0.00060 0.00242 0.00159 1.91070 A45 1.97872 0.00069 -0.00470 0.00148 -0.00318 1.97555 A46 1.93317 0.00043 0.00626 0.00847 0.01471 1.94788 A47 1.83264 -0.00038 0.00196 -0.00125 0.00065 1.83328 A48 1.90016 -0.00081 -0.00455 -0.00997 -0.01457 1.88559 A49 1.90680 0.00186 -0.00327 0.00223 -0.00136 1.90544 A50 1.90680 0.00185 -0.00327 0.00223 -0.00136 1.90544 D1 -0.02619 0.00067 0.02080 0.01628 0.03710 0.01090 D2 3.13673 0.00098 0.00000 0.00944 0.00942 -3.13703 D3 -2.16572 0.00055 0.02509 0.01129 0.03640 -2.12932 D4 0.99721 0.00086 0.00429 0.00444 0.00873 1.00593 D5 2.11467 -0.00009 0.02480 0.00735 0.03218 2.14685 D6 -1.00559 0.00023 0.00400 0.00051 0.00451 -1.00108 D7 -3.09310 -0.00110 0.00031 -0.01362 -0.01331 -3.10640 D8 1.06487 -0.00051 0.00048 -0.01282 -0.01235 1.05252 D9 -0.97132 -0.00062 0.00041 -0.01361 -0.01320 -0.98452 D10 -0.94531 -0.00080 -0.00358 -0.00383 -0.00740 -0.95271 D11 -3.07053 -0.00020 -0.00342 -0.00303 -0.00644 -3.07697 D12 1.17646 -0.00031 -0.00348 -0.00381 -0.00730 1.16916 D13 1.08305 -0.00039 -0.00302 0.00078 -0.00222 1.08083 D14 -1.04217 0.00020 -0.00286 0.00158 -0.00126 -1.04343 D15 -3.07836 0.00009 -0.00292 0.00079 -0.00211 -3.08048 D16 3.09786 0.00011 -0.00009 0.00412 0.00400 3.10187 D17 -1.06507 0.00068 0.00855 0.01547 0.02399 -1.04109 D18 1.05913 0.00000 -0.00114 0.00542 0.00435 1.06347 D19 0.95139 0.00013 -0.00240 -0.00016 -0.00254 0.94885 D20 3.07164 0.00071 0.00624 0.01119 0.01744 3.08908 D21 -1.08735 0.00002 -0.00345 0.00114 -0.00220 -1.08955 D22 -1.08116 -0.00002 0.00109 -0.00136 -0.00028 -1.08145 D23 1.03908 0.00056 0.00973 0.00999 0.01970 1.05878 D24 -3.11990 -0.00013 0.00004 -0.00006 0.00006 -3.11984 D25 3.11950 -0.00032 0.02152 0.00718 0.02863 -3.13506 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -3.11950 0.00032 -0.02152 -0.00719 -0.02863 3.13506 D29 -3.13673 -0.00098 0.00000 -0.00945 -0.00943 3.13702 D30 -0.99720 -0.00086 -0.00429 -0.00446 -0.00873 -1.00594 D31 1.00560 -0.00023 -0.00400 -0.00053 -0.00453 1.00107 D32 0.02619 -0.00067 -0.02080 -0.01629 -0.03710 -0.01091 D33 2.16572 -0.00055 -0.02509 -0.01129 -0.03640 2.12932 D34 -2.11466 0.00009 -0.02480 -0.00737 -0.03220 -2.14686 D35 3.07053 0.00020 0.00342 0.00303 0.00645 3.07698 D36 -1.17647 0.00031 0.00348 0.00382 0.00731 -1.16916 D37 0.94530 0.00080 0.00358 0.00384 0.00742 0.95272 D38 -1.06487 0.00051 -0.00048 0.01283 0.01236 -1.05251 D39 0.97132 0.00062 -0.00041 0.01362 0.01322 0.98453 D40 3.09309 0.00110 -0.00031 0.01364 0.01333 3.10642 D41 1.04217 -0.00020 0.00285 -0.00155 0.00128 1.04345 D42 3.07835 -0.00009 0.00292 -0.00076 0.00214 3.08050 D43 -1.08306 0.00039 0.00302 -0.00074 0.00225 -1.08081 D44 -0.95139 -0.00013 0.00240 0.00016 0.00255 -0.94885 D45 -3.07164 -0.00071 -0.00624 -0.01118 -0.01743 -3.08908 D46 1.08734 -0.00002 0.00345 -0.00114 0.00220 1.08955 D47 -3.09786 -0.00011 0.00009 -0.00412 -0.00400 -3.10187 D48 1.06507 -0.00068 -0.00855 -0.01546 -0.02398 1.04109 D49 -1.05912 0.00000 0.00114 -0.00542 -0.00435 -1.06347 D50 1.08116 0.00002 -0.00109 0.00135 0.00028 1.08144 D51 -1.03909 -0.00056 -0.00973 -0.00999 -0.01970 -1.05879 D52 3.11990 0.00013 -0.00004 0.00005 -0.00007 3.11984 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.11336 -0.00054 0.00073 -0.00138 -0.00065 2.11272 D55 -2.09923 -0.00078 0.00146 -0.00299 -0.00151 -2.10074 D56 -2.11336 0.00054 -0.00073 0.00137 0.00064 -2.11272 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07060 -0.00024 0.00074 -0.00161 -0.00087 2.06973 D59 2.09923 0.00078 -0.00146 0.00298 0.00150 2.10073 D60 -2.07060 0.00024 -0.00074 0.00161 0.00086 -2.06973 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.34597 -0.00002 0.00731 0.01988 0.02716 2.37313 D63 -1.82994 0.00038 0.01518 0.02002 0.03521 -1.79472 D64 0.27713 0.00014 0.01087 0.02316 0.03395 0.31108 D65 -2.34597 0.00002 -0.00731 -0.01988 -0.02716 -2.37313 D66 1.82994 -0.00038 -0.01518 -0.02002 -0.03522 1.79472 D67 -0.27713 -0.00014 -0.01087 -0.02316 -0.03395 -0.31108 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.10565 -0.00023 -0.00447 -0.00774 -0.01227 -2.11792 D70 2.12906 0.00073 -0.00327 0.00051 -0.00275 2.12631 D71 2.10565 0.00024 0.00447 0.00774 0.01227 2.11792 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.04847 0.00096 0.00120 0.00826 0.00952 -2.03895 D74 -2.12906 -0.00073 0.00327 -0.00051 0.00275 -2.12631 D75 2.04847 -0.00096 -0.00120 -0.00825 -0.00952 2.03895 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.91793 0.00000 0.00515 0.01581 0.02107 -1.89685 D78 0.16523 0.00042 0.00653 0.01462 0.02121 0.18644 D79 2.23607 0.00031 0.01267 0.01892 0.03150 2.26757 D80 1.91792 0.00001 -0.00515 -0.01580 -0.02106 1.89686 D81 -0.16523 -0.00042 -0.00653 -0.01462 -0.02121 -0.18644 D82 -2.23607 -0.00031 -0.01267 -0.01892 -0.03150 -2.26757 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.060126 0.001800 NO RMS Displacement 0.012530 0.001200 NO Predicted change in Energy=-3.657237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639451 0.726038 -0.189931 2 1 0 -0.647724 -0.366300 -0.145324 3 6 0 -0.751150 1.352452 1.181060 4 1 0 -0.818285 0.743518 2.077403 5 6 0 -0.751146 2.688360 1.181074 6 1 0 -0.818282 3.297278 2.077428 7 6 0 -0.639446 3.314796 -0.189906 8 1 0 -0.647722 4.407133 -0.145284 9 6 0 0.666470 2.798024 -0.858578 10 1 0 0.736834 3.187110 -1.881252 11 1 0 1.526416 3.189842 -0.310246 12 6 0 0.666465 1.242821 -0.858596 13 1 0 0.736827 0.853755 -1.881277 14 1 0 1.526409 0.850988 -0.310272 15 6 0 -3.731432 2.020392 -0.047220 16 6 0 -1.807608 2.799173 -1.064788 17 6 0 -1.807596 1.241647 -1.064793 18 1 0 -4.775209 2.020385 -0.382999 19 1 0 -1.710166 3.203088 -2.080002 20 1 0 -1.710147 0.837738 -2.080008 21 1 0 -3.681464 2.020388 1.050697 22 8 0 -3.086205 0.872803 -0.565246 23 8 0 -3.086222 3.167994 -0.565237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093279 0.000000 3 C 1.511452 2.173499 0.000000 4 H 2.274443 2.490241 1.085698 0.000000 5 C 2.396422 3.331812 1.335907 2.142504 0.000000 6 H 3.432808 4.288534 2.142506 2.553760 1.085698 7 C 2.588758 3.681375 2.396418 3.432805 1.511451 8 H 3.681376 4.773433 3.331811 4.288532 2.173500 9 C 2.538828 3.499826 2.873926 3.878851 2.486331 10 H 3.288101 4.190128 3.867534 4.905149 3.441028 11 H 3.282650 4.171358 3.284403 4.145238 2.768178 12 C 1.555505 2.196616 2.486332 3.327744 2.873927 13 H 2.184287 2.533585 3.441030 4.254607 3.867536 14 H 2.172797 2.497170 2.768179 3.348154 3.284403 15 C 3.355006 3.900664 3.291945 3.825031 3.291959 16 C 2.535321 3.494419 2.872793 3.883020 2.484409 17 C 1.547836 2.185456 2.484393 3.331706 2.872800 18 H 4.337868 4.773770 4.368691 4.831275 4.368707 19 H 3.294629 4.196701 3.870283 4.912124 3.437919 20 H 2.175146 2.514250 3.437902 4.253042 3.870290 21 H 3.531053 4.041079 3.008301 3.298836 3.008313 22 O 2.479719 2.767291 2.955018 3.484791 3.434877 23 O 3.477168 4.314376 3.434867 4.243251 2.955035 6 7 8 9 10 6 H 0.000000 7 C 2.274443 0.000000 8 H 2.490244 1.093280 0.000000 9 C 3.327744 1.555504 2.196617 0.000000 10 H 4.254606 2.184285 2.533582 1.096449 0.000000 11 H 3.348155 2.172799 2.497177 1.092564 1.758268 12 C 3.878854 2.538825 3.499825 1.555203 2.197962 13 H 4.905152 3.288098 4.190125 2.197964 2.333355 14 H 4.145242 3.282646 4.171359 2.197973 2.923845 15 C 3.825051 3.355030 3.900695 4.539225 4.968934 16 C 3.331726 1.547866 2.185489 2.482657 2.700240 17 C 3.883029 2.535340 3.494440 2.930160 3.305383 18 H 4.831296 4.337894 4.773806 5.517497 5.829977 19 H 4.253064 2.175175 2.514289 2.702657 2.455110 20 H 4.912132 3.294648 4.196724 3.314050 3.398054 21 H 3.298853 3.531071 4.041102 4.811920 5.429449 22 O 4.243263 3.477189 4.314401 4.227895 4.658704 23 O 3.484816 2.479746 2.767329 3.782278 4.043269 11 12 13 14 15 11 H 0.000000 12 C 2.197975 0.000000 13 H 2.923848 1.096449 0.000000 14 H 2.338853 1.092564 1.758267 0.000000 15 C 5.392752 4.539212 4.968918 5.392736 0.000000 16 C 3.440592 2.930151 3.305368 3.934513 2.311503 17 C 3.934519 2.482639 2.700222 3.440568 2.311502 18 H 6.409633 5.517482 5.829958 6.409615 1.096456 19 H 3.688859 3.314039 3.398034 4.374899 3.101047 20 H 4.374905 2.702633 2.455083 3.688826 3.101047 21 H 5.508339 4.811912 5.429438 5.508328 1.099054 22 O 5.168169 3.782261 4.043251 4.619708 1.414789 23 O 4.619733 4.227886 4.658688 5.168162 1.414789 16 17 18 19 20 16 C 0.000000 17 C 1.557526 0.000000 18 H 3.142929 3.142928 0.000000 19 H 1.096951 2.210746 3.697715 0.000000 20 H 2.210746 1.096951 3.697715 2.365351 0.000000 21 H 2.931402 2.931401 1.803264 3.884079 3.884078 22 O 2.365429 1.421420 2.050096 3.101323 2.046771 23 O 1.421420 2.365429 2.050096 2.046772 3.101324 21 22 23 21 H 0.000000 22 O 2.069434 0.000000 23 O 2.069434 2.295192 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 0.732103 -1.294376 0.106086 2 1 0 0.724008 -2.386713 0.150745 3 6 0 0.626201 -0.667939 1.477526 4 1 0 0.562845 -1.276859 2.374155 5 6 0 0.626218 0.667968 1.477519 6 1 0 0.562873 1.276902 2.374139 7 6 0 0.732135 1.294382 0.106070 8 1 0 0.724058 2.386720 0.150709 9 6 0 2.035211 0.777586 -0.568102 10 1 0 2.101260 1.166655 -1.591070 11 1 0 2.897468 1.169404 -0.023412 12 6 0 2.035190 -0.777617 -0.568095 13 1 0 2.101230 -1.166700 -1.591058 14 1 0 2.897438 -1.169450 -0.023401 15 6 0 -2.359235 0.000011 0.261829 16 6 0 -0.439716 0.778756 -0.763865 17 6 0 -0.439720 -0.778770 -0.763844 18 1 0 -3.404419 0.000009 -0.069539 19 1 0 -0.346557 1.182655 -1.779488 20 1 0 -0.346562 -1.182696 -1.779456 21 1 0 -2.304631 0.000024 1.359526 22 8 0 -1.716212 -1.147593 -0.258897 23 8 0 -1.716206 1.147599 -0.258925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443487 1.1643988 1.0589987 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2181302179 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= 225 RedAO= T EigKep= 8.31D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000971 0.000004 Ang= 0.11 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=329173426. 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) = -500.602328990 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0091 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 0.000728055 0.000119149 0.000876086 2 1 -0.000969852 -0.000033012 -0.000972897 3 6 0.000509636 -0.002526280 -0.000047558 4 1 -0.000245954 0.000035028 0.000171953 5 6 0.000508659 0.002525938 -0.000048901 6 1 -0.000245747 -0.000035154 0.000172014 7 6 0.000719533 -0.000123235 0.000869855 8 1 -0.000970753 0.000032613 -0.000973586 9 6 0.000233166 -0.000372405 0.000064356 10 1 -0.000103441 0.000211631 -0.000007489 11 1 0.000617610 0.000043966 -0.000024047 12 6 0.000234675 0.000372224 0.000065470 13 1 -0.000103584 -0.000211530 -0.000007502 14 1 0.000617662 -0.000044144 -0.000024188 15 6 0.001277381 -0.000000160 -0.000430199 16 6 0.001536529 -0.001602942 0.000393888 17 6 0.001529743 0.001607471 0.000388024 18 1 -0.000872265 0.000000065 0.000666156 19 1 -0.000384304 0.000462669 -0.000096408 20 1 -0.000384950 -0.000462034 -0.000097286 21 1 -0.000613134 0.000000023 0.000607261 22 8 -0.001810219 0.000523569 -0.000772351 23 8 -0.001808447 -0.000523449 -0.000772651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526280 RMS 0.000799280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052921 RMS 0.000397490 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.69D-04 DEPred=-3.66D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8905D-01 Trust test= 1.28D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00825 0.01294 0.01826 0.02109 Eigenvalues --- 0.02250 0.02556 0.02795 0.03323 0.03935 Eigenvalues --- 0.04562 0.04718 0.04874 0.05094 0.05195 Eigenvalues --- 0.05308 0.05421 0.05854 0.06722 0.06972 Eigenvalues --- 0.07060 0.07337 0.07864 0.07919 0.07993 Eigenvalues --- 0.08365 0.08844 0.08980 0.10011 0.10507 Eigenvalues --- 0.11725 0.11855 0.12212 0.12458 0.15786 Eigenvalues --- 0.15999 0.17196 0.17304 0.18976 0.23016 Eigenvalues --- 0.25149 0.28482 0.28735 0.31659 0.32464 Eigenvalues --- 0.32862 0.33060 0.33237 0.33836 0.34111 Eigenvalues --- 0.34903 0.34975 0.35266 0.35277 0.35726 Eigenvalues --- 0.36491 0.36824 0.36848 0.38724 0.40481 Eigenvalues --- 0.41199 0.43625 0.49364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.05035235D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43766 -0.43766 Iteration 1 RMS(Cart)= 0.00795990 RMS(Int)= 0.00008547 Iteration 2 RMS(Cart)= 0.00009077 RMS(Int)= 0.00004409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00000 -0.00014 0.00012 -0.00002 2.06598 R2 2.85623 -0.00009 -0.00350 0.00042 -0.00308 2.85315 R3 2.93948 0.00069 0.00249 0.00078 0.00328 2.94276 R4 2.92499 0.00065 0.00141 -0.00113 0.00027 2.92526 R5 2.05167 0.00014 0.00002 0.00034 0.00036 2.05203 R6 2.52450 0.00205 0.00060 0.00595 0.00657 2.53107 R7 2.05167 0.00014 0.00002 0.00034 0.00036 2.05203 R8 2.85623 -0.00009 -0.00350 0.00042 -0.00307 2.85316 R9 2.06600 0.00000 -0.00014 0.00012 -0.00002 2.06598 R10 2.93948 0.00069 0.00249 0.00079 0.00328 2.94276 R11 2.92504 0.00064 0.00145 -0.00136 0.00008 2.92512 R12 2.07199 0.00008 0.00032 -0.00018 0.00014 2.07213 R13 2.06465 0.00049 0.00065 0.00046 0.00111 2.06576 R14 2.93891 0.00013 -0.00090 0.00194 0.00104 2.93995 R15 2.07199 0.00008 0.00032 -0.00018 0.00014 2.07213 R16 2.06465 0.00049 0.00065 0.00046 0.00111 2.06576 R17 2.07200 0.00063 0.00021 0.00097 0.00119 2.07319 R18 2.07691 0.00058 0.00026 0.00104 0.00130 2.07822 R19 2.67356 -0.00028 0.00100 -0.00188 -0.00090 2.67267 R20 2.67356 -0.00028 0.00100 -0.00188 -0.00090 2.67267 R21 2.94330 -0.00097 -0.00936 -0.00147 -0.01084 2.93246 R22 2.07294 0.00023 -0.00005 0.00014 0.00009 2.07303 R23 2.68609 0.00162 0.00489 0.00135 0.00624 2.69233 R24 2.07294 0.00023 -0.00005 0.00014 0.00009 2.07303 R25 2.68609 0.00162 0.00489 0.00135 0.00624 2.69234 A1 1.95683 0.00014 0.00354 0.00476 0.00831 1.96514 A2 1.93460 0.00022 -0.00019 0.00392 0.00370 1.93830 A3 1.92856 -0.00048 -0.00479 -0.00703 -0.01182 1.91674 A4 1.89049 0.00003 -0.00256 0.00095 -0.00162 1.88887 A5 1.89532 0.00019 0.00228 -0.00020 0.00209 1.89741 A6 1.85455 -0.00008 0.00169 -0.00272 -0.00103 1.85352 A7 2.11881 0.00028 0.00192 0.00074 0.00258 2.12138 A8 1.99814 -0.00029 -0.00061 -0.00019 -0.00082 1.99732 A9 2.16622 0.00001 -0.00122 -0.00048 -0.00178 2.16444 A10 2.16622 0.00001 -0.00122 -0.00049 -0.00179 2.16444 A11 1.99814 -0.00029 -0.00061 -0.00018 -0.00080 1.99733 A12 2.11881 0.00028 0.00192 0.00073 0.00257 2.12138 A13 1.95684 0.00014 0.00354 0.00476 0.00830 1.96514 A14 1.89049 0.00002 -0.00256 0.00095 -0.00162 1.88887 A15 1.89531 0.00019 0.00227 -0.00017 0.00212 1.89743 A16 1.93461 0.00022 -0.00019 0.00391 0.00369 1.93829 A17 1.92857 -0.00049 -0.00478 -0.00708 -0.01185 1.91671 A18 1.85454 -0.00008 0.00169 -0.00270 -0.00101 1.85353 A19 1.91446 -0.00023 0.00033 -0.00235 -0.00202 1.91244 A20 1.90277 0.00031 0.00110 0.00180 0.00290 1.90567 A21 1.90946 -0.00002 -0.00113 0.00053 -0.00061 1.90885 A22 1.86537 -0.00007 -0.00037 -0.00090 -0.00127 1.86411 A23 1.93355 -0.00009 0.00007 0.00062 0.00069 1.93424 A24 1.93760 0.00010 0.00005 0.00026 0.00030 1.93790 A25 1.90946 -0.00002 -0.00113 0.00051 -0.00062 1.90884 A26 1.91446 -0.00023 0.00033 -0.00235 -0.00202 1.91244 A27 1.90277 0.00031 0.00110 0.00181 0.00291 1.90568 A28 1.93355 -0.00009 0.00007 0.00061 0.00069 1.93424 A29 1.93759 0.00010 0.00005 0.00027 0.00032 1.93791 A30 1.86537 -0.00007 -0.00037 -0.00090 -0.00127 1.86411 A31 1.92752 -0.00078 0.00237 -0.00651 -0.00415 1.92337 A32 1.89865 0.00031 -0.00023 0.00121 0.00104 1.89969 A33 1.89865 0.00031 -0.00023 0.00121 0.00104 1.89969 A34 1.92307 0.00045 0.00123 0.00192 0.00318 1.92626 A35 1.92307 0.00045 0.00123 0.00192 0.00318 1.92625 A36 1.89221 -0.00074 -0.00449 0.00036 -0.00435 1.88786 A37 1.91040 0.00019 0.00053 0.00140 0.00192 1.91232 A38 1.91071 -0.00022 0.00070 -0.00264 -0.00201 1.90870 A39 1.97555 0.00057 -0.00139 0.00384 0.00249 1.97804 A40 1.94788 0.00009 0.00644 0.00009 0.00654 1.95442 A41 1.83328 -0.00029 0.00028 -0.00033 -0.00012 1.83316 A42 1.88559 -0.00033 -0.00638 -0.00224 -0.00860 1.87699 A43 1.91041 0.00018 0.00053 0.00137 0.00190 1.91231 A44 1.91070 -0.00022 0.00070 -0.00262 -0.00199 1.90871 A45 1.97555 0.00057 -0.00139 0.00385 0.00250 1.97805 A46 1.94788 0.00009 0.00644 0.00009 0.00653 1.95442 A47 1.83328 -0.00029 0.00028 -0.00033 -0.00013 1.83316 A48 1.88559 -0.00033 -0.00638 -0.00224 -0.00860 1.87699 A49 1.90544 0.00060 -0.00059 -0.00285 -0.00372 1.90172 A50 1.90544 0.00060 -0.00059 -0.00285 -0.00372 1.90172 D1 0.01090 0.00024 0.01624 -0.00251 0.01374 0.02464 D2 -3.13703 0.00058 0.00412 0.00747 0.01158 -3.12545 D3 -2.12932 -0.00014 0.01593 -0.01122 0.00472 -2.12460 D4 1.00593 0.00020 0.00382 -0.00124 0.00257 1.00850 D5 2.14685 -0.00015 0.01409 -0.00841 0.00570 2.15255 D6 -1.00108 0.00019 0.00197 0.00157 0.00354 -0.99754 D7 -3.10640 -0.00068 -0.00582 -0.00841 -0.01424 -3.12064 D8 1.05252 -0.00041 -0.00540 -0.00800 -0.01341 1.03911 D9 -0.98452 -0.00038 -0.00578 -0.00663 -0.01241 -0.99694 D10 -0.95271 -0.00035 -0.00324 0.00072 -0.00251 -0.95522 D11 -3.07697 -0.00008 -0.00282 0.00113 -0.00169 -3.07866 D12 1.16916 -0.00005 -0.00320 0.00251 -0.00068 1.16848 D13 1.08083 -0.00016 -0.00097 -0.00045 -0.00141 1.07942 D14 -1.04343 0.00011 -0.00055 -0.00004 -0.00059 -1.04402 D15 -3.08048 0.00014 -0.00093 0.00133 0.00042 -3.08006 D16 3.10187 0.00009 0.00175 0.00068 0.00240 3.10426 D17 -1.04109 0.00018 0.01050 -0.00002 0.01045 -1.03063 D18 1.06347 -0.00003 0.00190 -0.00217 -0.00024 1.06323 D19 0.94885 0.00011 -0.00111 -0.00057 -0.00170 0.94715 D20 3.08908 0.00020 0.00763 -0.00127 0.00636 3.09545 D21 -1.08955 -0.00001 -0.00096 -0.00342 -0.00433 -1.09388 D22 -1.08145 0.00003 -0.00012 -0.00016 -0.00030 -1.08174 D23 1.05878 0.00012 0.00862 -0.00086 0.00776 1.06655 D24 -3.11984 -0.00009 0.00002 -0.00301 -0.00293 -3.12278 D25 -3.13506 -0.00035 0.01253 -0.01026 0.00222 -3.13284 D26 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 D28 3.13506 0.00035 -0.01253 0.01028 -0.00221 3.13285 D29 3.13702 -0.00058 -0.00413 -0.00743 -0.01155 3.12548 D30 -1.00594 -0.00020 -0.00382 0.00127 -0.00254 -1.00848 D31 1.00107 -0.00018 -0.00198 -0.00149 -0.00348 0.99758 D32 -0.01091 -0.00024 -0.01624 0.00251 -0.01373 -0.02464 D33 2.12932 0.00014 -0.01593 0.01121 -0.00473 2.12459 D34 -2.14686 0.00015 -0.01409 0.00845 -0.00567 -2.15253 D35 3.07698 0.00008 0.00282 -0.00115 0.00167 3.07865 D36 -1.16916 0.00005 0.00320 -0.00253 0.00066 -1.16850 D37 0.95272 0.00035 0.00325 -0.00076 0.00247 0.95520 D38 -1.05251 0.00041 0.00541 0.00797 0.01338 -1.03913 D39 0.98453 0.00038 0.00578 0.00659 0.01238 0.99691 D40 3.10642 0.00068 0.00583 0.00835 0.01419 3.12060 D41 1.04345 -0.00011 0.00056 -0.00003 0.00052 1.04397 D42 3.08050 -0.00014 0.00094 -0.00141 -0.00048 3.08001 D43 -1.08081 0.00016 0.00099 0.00035 0.00133 -1.07948 D44 -0.94885 -0.00011 0.00111 0.00056 0.00168 -0.94716 D45 -3.08908 -0.00020 -0.00763 0.00125 -0.00638 -3.09546 D46 1.08955 0.00001 0.00096 0.00342 0.00433 1.09388 D47 -3.10187 -0.00009 -0.00175 -0.00068 -0.00240 -3.10426 D48 1.04109 -0.00018 -0.01050 0.00001 -0.01046 1.03063 D49 -1.06347 0.00003 -0.00190 0.00218 0.00025 -1.06322 D50 1.08144 -0.00003 0.00012 0.00018 0.00031 1.08175 D51 -1.05879 -0.00012 -0.00862 0.00087 -0.00776 -1.06654 D52 3.11984 0.00009 -0.00003 0.00304 0.00296 3.12279 D53 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D54 2.11272 -0.00035 -0.00028 -0.00219 -0.00247 2.11025 D55 -2.10074 -0.00044 -0.00066 -0.00274 -0.00340 -2.10414 D56 -2.11272 0.00035 0.00028 0.00220 0.00248 -2.11023 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06973 -0.00008 -0.00038 -0.00056 -0.00094 2.06880 D59 2.10073 0.00044 0.00066 0.00277 0.00342 2.10416 D60 -2.06973 0.00008 0.00038 0.00056 0.00094 -2.06879 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 2.37313 0.00043 0.01189 0.01925 0.03110 2.40423 D63 -1.79472 -0.00006 0.01541 0.01318 0.02862 -1.76610 D64 0.31108 0.00030 0.01486 0.01692 0.03172 0.34280 D65 -2.37313 -0.00043 -0.01189 -0.01925 -0.03110 -2.40423 D66 1.79472 0.00006 -0.01541 -0.01318 -0.02862 1.76610 D67 -0.31108 -0.00030 -0.01486 -0.01693 -0.03172 -0.34280 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11792 0.00010 -0.00537 0.00231 -0.00309 -2.12102 D70 2.12631 0.00061 -0.00120 0.00511 0.00392 2.13024 D71 2.11792 -0.00010 0.00537 -0.00231 0.00309 2.12102 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.03895 0.00051 0.00417 0.00280 0.00701 -2.03194 D74 -2.12631 -0.00061 0.00120 -0.00512 -0.00392 -2.13023 D75 2.03895 -0.00051 -0.00417 -0.00281 -0.00702 2.03193 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89685 -0.00010 0.00922 0.00627 0.01553 -1.88132 D78 0.18644 0.00026 0.00928 0.00987 0.01917 0.20561 D79 2.26757 0.00005 0.01379 0.00870 0.02247 2.29004 D80 1.89686 0.00010 -0.00922 -0.00629 -0.01555 1.88131 D81 -0.18644 -0.00026 -0.00928 -0.00987 -0.01916 -0.20561 D82 -2.26757 -0.00005 -0.01379 -0.00870 -0.02247 -2.29004 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.051284 0.001800 NO RMS Displacement 0.007978 0.001200 NO Predicted change in Energy=-1.129506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641910 0.726066 -0.189681 2 1 0 -0.660996 -0.366518 -0.156007 3 6 0 -0.754325 1.350696 1.180271 4 1 0 -0.820075 0.743264 2.077966 5 6 0 -0.754353 2.690080 1.180268 6 1 0 -0.820113 3.297509 2.077964 7 6 0 -0.641958 3.314723 -0.189681 8 1 0 -0.661067 4.407305 -0.155995 9 6 0 0.668178 2.798291 -0.854396 10 1 0 0.739776 3.188101 -1.876789 11 1 0 1.528317 3.190662 -0.305590 12 6 0 0.668213 1.242538 -0.854386 13 1 0 0.739830 0.852724 -1.876777 14 1 0 1.528365 0.850203 -0.305573 15 6 0 -3.726023 2.020411 -0.044301 16 6 0 -1.805678 2.796314 -1.068897 17 6 0 -1.805686 1.244524 -1.068925 18 1 0 -4.777937 2.020424 -0.355860 19 1 0 -1.707355 3.206920 -2.081390 20 1 0 -1.707368 0.833958 -2.081436 21 1 0 -3.655004 2.020392 1.053148 22 8 0 -3.091340 0.875006 -0.578634 23 8 0 -3.091327 3.165829 -0.578594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093269 0.000000 3 C 1.509824 2.177883 0.000000 4 H 2.274700 2.499511 1.085888 0.000000 5 C 2.397239 3.337235 1.339384 2.144825 0.000000 6 H 3.433117 4.294303 2.144822 2.554245 1.085888 7 C 2.588658 3.681444 2.397248 3.433126 1.509826 8 H 3.681444 4.773823 3.337239 4.294306 2.177881 9 C 2.540137 3.502923 2.873833 3.877729 2.484987 10 H 3.288922 4.190294 3.867042 4.904126 3.438902 11 H 3.285964 4.179593 3.286900 4.145605 2.769285 12 C 1.557241 2.200816 2.484984 3.326104 2.873829 13 H 2.184386 2.531781 3.438898 4.252678 3.867038 14 H 2.176909 2.509199 2.769278 3.347814 3.286894 15 C 3.347867 3.886425 3.283152 3.818332 3.283116 16 C 2.532450 3.485278 2.872962 3.884478 2.485018 17 C 1.547980 2.176968 2.485059 3.335508 2.872944 18 H 4.337014 4.763048 4.358633 4.818642 4.358596 19 H 3.296721 4.191828 3.871985 4.914988 3.437114 20 H 2.173839 2.498662 3.437156 4.253955 3.871968 21 H 3.506941 4.015405 2.979697 3.273856 2.979668 22 O 2.484588 2.761624 2.963389 3.497646 3.442346 23 O 3.478985 4.308428 3.442366 4.252612 2.963339 6 7 8 9 10 6 H 0.000000 7 C 2.274698 0.000000 8 H 2.499504 1.093268 0.000000 9 C 3.326103 1.557242 2.200814 0.000000 10 H 4.252681 2.184389 2.531789 1.096525 0.000000 11 H 3.347816 2.176906 2.509184 1.093152 1.757974 12 C 3.877719 2.540145 3.502926 1.555754 2.199010 13 H 4.904118 3.288932 4.190304 2.199006 2.335377 14 H 4.145588 3.285969 4.179588 2.199130 2.925125 15 C 3.818285 3.347810 3.886347 4.535455 4.966374 16 C 3.335457 1.547906 2.176883 2.483139 2.699171 17 C 3.884458 2.532402 3.485223 2.929201 3.302955 18 H 4.818591 4.336951 4.762957 5.523928 5.841391 19 H 4.253896 2.173765 2.498558 2.704745 2.455741 20 H 4.914968 3.296670 4.191763 3.317748 3.401821 21 H 3.273818 3.506902 4.015351 4.788920 5.409452 22 O 4.252589 3.478934 4.308363 4.231909 4.659728 23 O 3.497578 2.484518 2.761524 3.787483 4.045140 11 12 13 14 15 11 H 0.000000 12 C 2.199124 0.000000 13 H 2.925114 1.096524 0.000000 14 H 2.340459 1.093152 1.757974 0.000000 15 C 5.389420 4.535486 4.966417 5.389456 0.000000 16 C 3.442916 2.929227 3.303002 3.935206 2.310746 17 C 3.935189 2.483185 2.699219 3.442976 2.310747 18 H 6.414111 5.523965 5.841443 6.414154 1.097083 19 H 3.690976 3.317779 3.401884 4.379214 3.103635 20 H 4.379194 2.704806 2.455813 3.691059 3.103636 21 H 5.484753 4.788941 5.409480 5.484777 1.099745 22 O 5.174752 3.787527 4.045187 4.627834 1.414315 23 O 4.627770 4.231932 4.659774 5.174766 1.414315 16 17 18 19 20 16 C 0.000000 17 C 1.551790 0.000000 18 H 3.153530 3.153531 0.000000 19 H 1.096999 2.210373 3.716678 0.000000 20 H 2.210371 1.097000 3.716679 2.372962 0.000000 21 H 2.919784 2.919785 1.801744 3.876404 3.876406 22 O 2.363199 1.424724 2.050906 3.100244 2.043398 23 O 1.424721 2.363199 2.050906 2.043395 3.100241 21 22 23 21 H 0.000000 22 O 2.071796 0.000000 23 O 2.071796 2.290823 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 0.730755 -1.294336 0.106556 2 1 0 0.711913 -2.386920 0.140343 3 6 0 0.627704 -0.669726 1.477254 4 1 0 0.568101 -1.277173 2.375368 5 6 0 0.627661 0.669657 1.477271 6 1 0 0.568034 1.277072 2.375405 7 6 0 0.730678 1.294322 0.106594 8 1 0 0.711787 2.386903 0.140426 9 6 0 2.036244 0.777915 -0.567071 10 1 0 2.100845 1.167740 -1.589925 11 1 0 2.900111 1.170287 -0.024154 12 6 0 2.036297 -0.777839 -0.567085 13 1 0 2.100925 -1.167637 -1.589947 14 1 0 2.900185 -1.170171 -0.024172 15 6 0 -2.352306 -0.000028 0.273041 16 6 0 -0.439021 0.775912 -0.764651 17 6 0 -0.439011 -0.775878 -0.764702 18 1 0 -3.406325 -0.000023 -0.031318 19 1 0 -0.347628 1.186533 -1.777787 20 1 0 -0.347615 -1.186428 -1.777867 21 1 0 -2.273784 -0.000062 1.369979 22 8 0 -1.721279 -1.145418 -0.265637 23 8 0 -1.721291 1.145404 -0.265562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443216 1.1635684 1.0590930 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1343999428 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= 225 RedAO= T EigKep= 8.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000442 -0.000009 Ang= -0.05 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=329173426. 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) = -500.602457467 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0092 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 0.000574564 -0.000004130 -0.000243105 2 1 -0.000070345 0.000030019 -0.000038227 3 6 0.000404243 0.001033390 0.000648138 4 1 -0.000260777 0.000067604 -0.000005003 5 6 0.000407145 -0.001032441 0.000651965 6 1 -0.000261376 -0.000067373 -0.000005151 7 6 0.000595033 0.000014586 -0.000227798 8 1 -0.000067619 -0.000028747 -0.000036179 9 6 -0.000048838 -0.000058173 -0.000023344 10 1 -0.000052088 0.000021304 -0.000043736 11 1 0.000101094 -0.000058408 0.000022412 12 6 -0.000053171 0.000058661 -0.000026150 13 1 -0.000051735 -0.000021585 -0.000043698 14 1 0.000101058 0.000058904 0.000022753 15 6 0.000751680 0.000000608 -0.000226056 16 6 -0.000145833 0.000661031 0.000091072 17 6 -0.000129597 -0.000672864 0.000105447 18 1 -0.000216458 -0.000000162 0.000348941 19 1 -0.000026673 -0.000086806 -0.000094313 20 1 -0.000024919 0.000085100 -0.000091920 21 1 -0.000274063 -0.000000124 0.000230178 22 8 -0.000623235 0.000340906 -0.000508484 23 8 -0.000628088 -0.000341300 -0.000507742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033390 RMS 0.000334929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831542 RMS 0.000165761 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.28D-04 DEPred=-1.13D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2219D-01 Trust test= 1.14D+00 RLast= 1.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00714 0.01293 0.01775 0.02109 Eigenvalues --- 0.02262 0.02559 0.02843 0.03324 0.03950 Eigenvalues --- 0.04669 0.04715 0.04859 0.05133 0.05181 Eigenvalues --- 0.05303 0.05418 0.05791 0.06739 0.06985 Eigenvalues --- 0.07072 0.07228 0.07862 0.07920 0.07984 Eigenvalues --- 0.08428 0.08823 0.09022 0.09564 0.10418 Eigenvalues --- 0.11695 0.11832 0.12255 0.12458 0.15780 Eigenvalues --- 0.15998 0.17218 0.17340 0.18951 0.22680 Eigenvalues --- 0.25336 0.28478 0.29460 0.31618 0.32464 Eigenvalues --- 0.32875 0.33060 0.33283 0.33836 0.34055 Eigenvalues --- 0.34903 0.34972 0.35258 0.35277 0.35678 Eigenvalues --- 0.36433 0.36824 0.36890 0.38722 0.40494 Eigenvalues --- 0.41131 0.42313 0.52247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-9.91346744D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20273 -0.25484 0.05211 Iteration 1 RMS(Cart)= 0.00319392 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 -0.00003 0.00001 -0.00007 -0.00005 2.06593 R2 2.85315 0.00069 -0.00021 0.00115 0.00094 2.85410 R3 2.94276 0.00000 0.00037 -0.00024 0.00013 2.94288 R4 2.92526 0.00059 -0.00011 0.00221 0.00209 2.92735 R5 2.05203 -0.00003 0.00007 -0.00014 -0.00007 2.05196 R6 2.53107 -0.00083 0.00126 -0.00251 -0.00125 2.52981 R7 2.05203 -0.00003 0.00007 -0.00014 -0.00007 2.05196 R8 2.85316 0.00069 -0.00021 0.00114 0.00093 2.85409 R9 2.06598 -0.00003 0.00001 -0.00006 -0.00005 2.06593 R10 2.94276 0.00000 0.00037 -0.00025 0.00012 2.94288 R11 2.92512 0.00062 -0.00016 0.00267 0.00252 2.92763 R12 2.07213 0.00005 -0.00001 0.00028 0.00027 2.07240 R13 2.06576 0.00007 0.00015 0.00040 0.00055 2.06630 R14 2.93995 -0.00016 0.00032 -0.00077 -0.00045 2.93950 R15 2.07213 0.00005 -0.00001 0.00028 0.00027 2.07240 R16 2.06576 0.00007 0.00015 0.00040 0.00055 2.06630 R17 2.07319 0.00011 0.00022 0.00035 0.00057 2.07376 R18 2.07822 0.00021 0.00023 0.00073 0.00097 2.07918 R19 2.67267 -0.00016 -0.00030 -0.00007 -0.00038 2.67229 R20 2.67267 -0.00016 -0.00030 -0.00007 -0.00038 2.67229 R21 2.93246 0.00023 -0.00108 0.00147 0.00039 2.93285 R22 2.07303 0.00005 0.00002 0.00004 0.00007 2.07309 R23 2.69233 0.00030 0.00068 0.00095 0.00163 2.69396 R24 2.07303 0.00005 0.00002 0.00004 0.00006 2.07309 R25 2.69234 0.00030 0.00068 0.00093 0.00162 2.69396 A1 1.96514 0.00001 0.00126 -0.00034 0.00091 1.96606 A2 1.93830 0.00003 0.00077 -0.00041 0.00036 1.93865 A3 1.91674 -0.00014 -0.00183 -0.00060 -0.00242 1.91432 A4 1.88887 -0.00003 -0.00002 0.00043 0.00041 1.88928 A5 1.89741 0.00015 0.00015 0.00093 0.00108 1.89849 A6 1.85352 -0.00001 -0.00041 0.00005 -0.00036 1.85315 A7 2.12138 0.00005 0.00029 0.00061 0.00091 2.12229 A8 1.99732 0.00003 -0.00009 -0.00011 -0.00020 1.99712 A9 2.16444 -0.00008 -0.00021 -0.00047 -0.00068 2.16377 A10 2.16444 -0.00008 -0.00022 -0.00045 -0.00066 2.16378 A11 1.99733 0.00003 -0.00009 -0.00014 -0.00023 1.99710 A12 2.12138 0.00006 0.00029 0.00062 0.00092 2.12230 A13 1.96514 0.00001 0.00126 -0.00033 0.00093 1.96606 A14 1.88887 -0.00003 -0.00002 0.00043 0.00041 1.88928 A15 1.89743 0.00015 0.00016 0.00086 0.00102 1.89845 A16 1.93829 0.00003 0.00077 -0.00040 0.00037 1.93866 A17 1.91671 -0.00013 -0.00183 -0.00051 -0.00234 1.91437 A18 1.85353 -0.00002 -0.00041 0.00001 -0.00040 1.85313 A19 1.91244 -0.00005 -0.00045 -0.00007 -0.00051 1.91193 A20 1.90567 0.00008 0.00046 0.00070 0.00116 1.90683 A21 1.90885 0.00001 0.00001 -0.00024 -0.00023 1.90861 A22 1.86411 0.00002 -0.00021 0.00033 0.00012 1.86423 A23 1.93424 0.00006 0.00013 0.00009 0.00022 1.93446 A24 1.93790 -0.00010 0.00006 -0.00078 -0.00073 1.93717 A25 1.90884 0.00001 0.00001 -0.00022 -0.00021 1.90863 A26 1.91244 -0.00005 -0.00045 -0.00006 -0.00050 1.91193 A27 1.90568 0.00008 0.00046 0.00068 0.00114 1.90682 A28 1.93424 0.00006 0.00013 0.00010 0.00023 1.93447 A29 1.93791 -0.00011 0.00006 -0.00081 -0.00075 1.93716 A30 1.86411 0.00002 -0.00021 0.00033 0.00012 1.86422 A31 1.92337 -0.00034 -0.00112 -0.00216 -0.00328 1.92009 A32 1.89969 0.00006 0.00024 0.00052 0.00077 1.90046 A33 1.89969 0.00006 0.00024 0.00052 0.00077 1.90046 A34 1.92626 0.00015 0.00050 0.00127 0.00178 1.92804 A35 1.92625 0.00015 0.00050 0.00127 0.00178 1.92804 A36 1.88786 -0.00007 -0.00035 -0.00141 -0.00180 1.88606 A37 1.91232 -0.00014 0.00033 -0.00099 -0.00066 1.91166 A38 1.90870 0.00001 -0.00049 0.00112 0.00063 1.90933 A39 1.97804 0.00037 0.00067 0.00247 0.00314 1.98118 A40 1.95442 0.00002 0.00056 -0.00058 -0.00002 1.95440 A41 1.83316 -0.00015 -0.00006 -0.00083 -0.00090 1.83226 A42 1.87699 -0.00011 -0.00098 -0.00125 -0.00223 1.87476 A43 1.91231 -0.00014 0.00032 -0.00094 -0.00062 1.91169 A44 1.90871 0.00001 -0.00049 0.00108 0.00060 1.90930 A45 1.97805 0.00037 0.00067 0.00245 0.00312 1.98117 A46 1.95442 0.00002 0.00056 -0.00057 -0.00001 1.95441 A47 1.83316 -0.00015 -0.00006 -0.00082 -0.00089 1.83226 A48 1.87699 -0.00011 -0.00098 -0.00125 -0.00224 1.87475 A49 1.90172 0.00015 -0.00068 -0.00041 -0.00113 1.90059 A50 1.90172 0.00015 -0.00068 -0.00041 -0.00113 1.90059 D1 0.02464 -0.00009 0.00085 -0.00460 -0.00375 0.02089 D2 -3.12545 0.00001 0.00186 -0.00041 0.00145 -3.12400 D3 -2.12460 -0.00011 -0.00094 -0.00416 -0.00510 -2.12970 D4 1.00850 0.00000 0.00007 0.00003 0.00010 1.00860 D5 2.15255 -0.00015 -0.00052 -0.00493 -0.00546 2.14710 D6 -0.99754 -0.00005 0.00048 -0.00074 -0.00025 -0.99779 D7 -3.12064 0.00001 -0.00219 0.00043 -0.00177 -3.12241 D8 1.03911 -0.00003 -0.00208 0.00047 -0.00160 1.03751 D9 -0.99694 -0.00007 -0.00183 -0.00028 -0.00211 -0.99905 D10 -0.95522 0.00002 -0.00012 0.00002 -0.00010 -0.95533 D11 -3.07866 -0.00003 -0.00001 0.00007 0.00006 -3.07860 D12 1.16848 -0.00006 0.00024 -0.00069 -0.00044 1.16804 D13 1.07942 0.00017 -0.00017 0.00134 0.00117 1.08059 D14 -1.04402 0.00013 -0.00005 0.00139 0.00133 -1.04268 D15 -3.08006 0.00009 0.00019 0.00063 0.00083 -3.07924 D16 3.10426 -0.00002 0.00028 0.00001 0.00028 3.10455 D17 -1.03063 -0.00008 0.00087 -0.00061 0.00026 -1.03037 D18 1.06323 0.00002 -0.00028 0.00015 -0.00012 1.06311 D19 0.94715 -0.00004 -0.00021 0.00021 0.00000 0.94715 D20 3.09545 -0.00010 0.00038 -0.00040 -0.00002 3.09542 D21 -1.09388 0.00000 -0.00076 0.00036 -0.00040 -1.09428 D22 -1.08174 -0.00007 -0.00005 -0.00077 -0.00082 -1.08256 D23 1.06655 -0.00013 0.00055 -0.00139 -0.00084 1.06570 D24 -3.12278 -0.00002 -0.00060 -0.00063 -0.00122 -3.12400 D25 -3.13284 -0.00011 -0.00104 -0.00437 -0.00540 -3.13824 D26 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D27 0.00002 0.00000 0.00001 -0.00005 -0.00005 -0.00003 D28 3.13285 0.00011 0.00104 0.00433 0.00537 3.13822 D29 3.12548 -0.00001 -0.00185 0.00033 -0.00153 3.12395 D30 -1.00848 0.00000 -0.00006 -0.00009 -0.00015 -1.00863 D31 0.99758 0.00005 -0.00047 0.00059 0.00012 0.99770 D32 -0.02464 0.00009 -0.00085 0.00459 0.00374 -0.02090 D33 2.12459 0.00011 0.00094 0.00417 0.00511 2.12971 D34 -2.15253 0.00015 0.00053 0.00485 0.00538 -2.14715 D35 3.07865 0.00003 0.00000 -0.00003 -0.00002 3.07862 D36 -1.16850 0.00006 -0.00025 0.00074 0.00049 -1.16800 D37 0.95520 -0.00002 0.00011 0.00006 0.00018 0.95538 D38 -1.03913 0.00003 0.00207 -0.00041 0.00166 -1.03747 D39 0.99691 0.00006 0.00182 0.00036 0.00218 0.99909 D40 3.12060 -0.00001 0.00218 -0.00032 0.00187 3.12247 D41 1.04397 -0.00012 0.00004 -0.00124 -0.00120 1.04277 D42 3.08001 -0.00009 -0.00021 -0.00047 -0.00068 3.07933 D43 -1.07948 -0.00016 0.00015 -0.00115 -0.00099 -1.08047 D44 -0.94716 0.00004 0.00021 -0.00018 0.00003 -0.94714 D45 -3.09546 0.00010 -0.00039 0.00046 0.00007 -3.09539 D46 1.09388 -0.00001 0.00076 -0.00035 0.00041 1.09428 D47 -3.10426 0.00002 -0.00028 -0.00001 -0.00028 -3.10454 D48 1.03063 0.00008 -0.00087 0.00063 -0.00024 1.03039 D49 -1.06322 -0.00003 0.00028 -0.00018 0.00010 -1.06312 D50 1.08175 0.00007 0.00005 0.00074 0.00079 1.08255 D51 -1.06654 0.00013 -0.00055 0.00138 0.00084 -1.06571 D52 3.12279 0.00002 0.00060 0.00058 0.00117 3.12396 D53 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D54 2.11025 -0.00002 -0.00047 -0.00019 -0.00065 2.10959 D55 -2.10414 -0.00003 -0.00061 -0.00023 -0.00084 -2.10498 D56 -2.11023 0.00002 0.00047 0.00015 0.00062 -2.10962 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06880 -0.00001 -0.00014 -0.00005 -0.00019 2.06861 D59 2.10416 0.00003 0.00062 0.00018 0.00080 2.10495 D60 -2.06879 0.00001 0.00015 0.00003 0.00018 -2.06861 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 2.40423 0.00023 0.00489 0.00991 0.01480 2.41903 D63 -1.76610 -0.00006 0.00397 0.00837 0.01234 -1.75376 D64 0.34280 0.00017 0.00466 0.00980 0.01447 0.35727 D65 -2.40423 -0.00023 -0.00489 -0.00991 -0.01479 -2.41902 D66 1.76610 0.00006 -0.00397 -0.00837 -0.01234 1.75376 D67 -0.34280 -0.00017 -0.00466 -0.00980 -0.01447 -0.35727 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12102 0.00007 0.00001 -0.00034 -0.00032 -2.12134 D70 2.13024 0.00028 0.00094 0.00192 0.00286 2.13310 D71 2.12102 -0.00007 -0.00001 0.00034 0.00033 2.12134 D72 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D73 -2.03194 0.00020 0.00093 0.00226 0.00319 -2.02875 D74 -2.13023 -0.00028 -0.00094 -0.00192 -0.00286 -2.13309 D75 2.03193 -0.00020 -0.00093 -0.00225 -0.00318 2.02875 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88132 0.00016 0.00205 0.00626 0.00831 -1.87302 D78 0.20561 0.00010 0.00278 0.00588 0.00866 0.21426 D79 2.29004 -0.00001 0.00291 0.00418 0.00709 2.29713 D80 1.88131 -0.00016 -0.00205 -0.00622 -0.00827 1.87304 D81 -0.20561 -0.00010 -0.00278 -0.00589 -0.00866 -0.21427 D82 -2.29004 0.00001 -0.00291 -0.00420 -0.00711 -2.29714 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.023065 0.001800 NO RMS Displacement 0.003196 0.001200 NO Predicted change in Energy=-1.743161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641554 0.726536 -0.189246 2 1 0 -0.662062 -0.366035 -0.156954 3 6 0 -0.754445 1.351066 1.181263 4 1 0 -0.825364 0.744244 2.078929 5 6 0 -0.754404 2.689786 1.181296 6 1 0 -0.825315 3.296578 2.078984 7 6 0 -0.641487 3.314349 -0.189192 8 1 0 -0.661974 4.406922 -0.156879 9 6 0 0.668867 2.798190 -0.853835 10 1 0 0.739957 3.188308 -1.876301 11 1 0 1.529880 3.189854 -0.305318 12 6 0 0.668815 1.242673 -0.853884 13 1 0 0.739880 0.852604 -1.876371 14 1 0 1.529812 0.850936 -0.305394 15 6 0 -3.724030 2.020369 -0.043523 16 6 0 -1.805531 2.796396 -1.070590 17 6 0 -1.805497 1.244401 -1.070566 18 1 0 -4.779574 2.020340 -0.343655 19 1 0 -1.706472 3.206964 -2.083064 20 1 0 -1.706416 0.833799 -2.083023 21 1 0 -3.644589 2.020385 1.053861 22 8 0 -3.094138 0.875874 -0.584901 23 8 0 -3.094192 3.164880 -0.584931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093241 0.000000 3 C 1.510324 2.178944 0.000000 4 H 2.275680 2.501711 1.085849 0.000000 5 C 2.396972 3.337287 1.338720 2.143809 0.000000 6 H 3.432747 4.294276 2.143815 2.552335 1.085849 7 C 2.587813 3.680583 2.396954 3.432729 1.510320 8 H 3.680585 4.772957 3.337279 4.294269 2.178948 9 C 2.539809 3.502762 2.874302 3.879759 2.485802 10 H 3.288624 4.189889 3.867479 4.905867 3.439556 11 H 3.285807 4.179829 3.287736 4.148833 2.770929 12 C 1.557307 2.201111 2.485808 3.329023 2.874309 13 H 2.184180 2.531189 3.439564 4.255130 3.867487 14 H 2.178025 2.511447 2.770940 3.353093 3.287744 15 C 3.346177 3.883741 3.281235 3.812554 3.281307 16 C 2.532969 3.484714 2.874822 3.884782 2.487414 17 C 1.549088 2.176153 2.487333 3.336187 2.874860 18 H 4.338316 4.762725 4.356026 4.809690 4.356102 19 H 3.297442 4.191303 3.873828 4.915642 3.439471 20 H 2.175277 2.498004 3.439386 4.255129 3.873861 21 H 3.498225 4.007062 2.969368 3.259959 2.969428 22 O 2.488778 2.764141 2.969732 3.501522 3.447331 23 O 3.481023 4.308803 3.447285 4.254787 2.969828 6 7 8 9 10 6 H 0.000000 7 C 2.275683 0.000000 8 H 2.501725 1.093242 0.000000 9 C 3.329023 1.557305 2.201114 0.000000 10 H 4.255124 2.184173 2.531174 1.096669 0.000000 11 H 3.353093 2.178031 2.511476 1.093441 1.758400 12 C 3.879776 2.539793 3.502754 1.555517 2.199067 13 H 4.905882 3.288607 4.189871 2.199074 2.335704 14 H 4.148861 3.285795 4.179834 2.198593 2.924881 15 C 3.812650 3.346292 3.883899 4.534220 4.964910 16 C 3.336289 1.549237 2.176323 2.483874 2.698569 17 C 3.884824 2.533066 3.484825 2.929797 3.302623 18 H 4.809795 4.338442 4.762908 5.527282 5.846228 19 H 4.255246 2.175425 2.498212 2.705612 2.455221 20 H 4.915681 3.297544 4.191431 3.318389 3.401645 21 H 3.260039 3.498305 4.007173 4.780187 5.401309 22 O 4.254839 3.481127 4.308936 4.234127 4.659974 23 O 3.501656 2.488917 2.764341 3.790433 4.045847 11 12 13 14 15 11 H 0.000000 12 C 2.198606 0.000000 13 H 2.924900 1.096669 0.000000 14 H 2.338918 1.093441 1.758398 0.000000 15 C 5.388859 4.534157 4.964826 5.388785 0.000000 16 C 3.444621 2.929745 3.302534 3.936350 2.310351 17 C 3.936386 2.483783 2.698476 3.444501 2.310349 18 H 6.417043 5.527209 5.846127 6.416956 1.097384 19 H 3.692512 3.318330 3.401525 4.380013 3.104557 20 H 4.380050 2.705492 2.455081 3.692348 3.104557 21 H 5.476326 4.780144 5.401253 5.476276 1.100256 22 O 5.178244 3.790345 4.045755 4.632457 1.414116 23 O 4.632585 4.234080 4.659886 5.178212 1.414116 16 17 18 19 20 16 C 0.000000 17 C 1.551995 0.000000 18 H 3.158422 3.158420 0.000000 19 H 1.097034 2.210568 3.725263 0.000000 20 H 2.210573 1.097032 3.725263 2.373165 0.000000 21 H 2.915067 2.915064 1.800345 3.873573 3.873570 22 O 2.363220 1.425580 2.051511 3.099048 2.042526 23 O 1.425584 2.363221 2.051512 2.042533 3.099054 21 22 23 21 H 0.000000 22 O 2.073269 0.000000 23 O 2.073269 2.289006 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 0.731415 -1.293893 0.107174 2 1 0 0.711130 -2.386462 0.139687 3 6 0 0.629581 -0.669288 1.478515 4 1 0 0.565870 -1.276062 2.376755 5 6 0 0.629668 0.669432 1.478479 6 1 0 0.566007 1.276273 2.376677 7 6 0 0.731571 1.293920 0.107094 8 1 0 0.711383 2.386496 0.139514 9 6 0 2.036515 0.777681 -0.568049 10 1 0 2.099386 1.167744 -1.591074 11 1 0 2.901929 1.169343 -0.026501 12 6 0 2.036409 -0.777836 -0.568017 13 1 0 2.099228 -1.167960 -1.591022 14 1 0 2.901780 -1.169574 -0.026455 15 6 0 -2.349743 0.000056 0.277638 16 6 0 -0.439548 0.775963 -0.764879 17 6 0 -0.439567 -0.776032 -0.764775 18 1 0 -3.407669 0.000048 -0.013987 19 1 0 -0.348627 1.186475 -1.778139 20 1 0 -0.348653 -1.186689 -1.777975 21 1 0 -2.261471 0.000125 1.374347 22 8 0 -1.724270 -1.144490 -0.268733 23 8 0 -1.724244 1.144517 -0.268882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433219 1.1622492 1.0587798 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9634164847 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= 225 RedAO= T EigKep= 8.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000283 0.000020 Ang= 0.03 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=329173426. 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) = -500.602481264 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0092 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 0.000144875 -0.000192268 -0.000342351 2 1 0.000085498 0.000002042 0.000130403 3 6 0.000135113 0.000283633 0.000292776 4 1 -0.000111935 -0.000048293 -0.000036601 5 6 0.000129476 -0.000285439 0.000285207 6 1 -0.000110782 0.000047687 -0.000036414 7 6 0.000104255 0.000171651 -0.000372730 8 1 0.000080021 -0.000004746 0.000126221 9 6 -0.000054984 0.000100775 -0.000073443 10 1 -0.000016325 -0.000021163 0.000048697 11 1 -0.000129976 -0.000021255 -0.000031397 12 6 -0.000046528 -0.000101771 -0.000067881 13 1 -0.000017025 0.000021706 0.000048607 14 1 -0.000129880 0.000020235 -0.000032068 15 6 0.000445502 -0.000001029 0.000034796 16 6 -0.000282964 0.000474674 0.000252866 17 6 -0.000315277 -0.000451028 0.000224282 18 1 0.000114468 0.000000291 0.000078738 19 1 0.000132059 -0.000058765 0.000045156 20 1 0.000128558 0.000062170 0.000040434 21 1 -0.000009396 0.000000216 -0.000063600 22 8 -0.000142044 0.000120225 -0.000275142 23 8 -0.000132709 -0.000119550 -0.000276556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474674 RMS 0.000173831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322230 RMS 0.000077371 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -2.38D-05 DEPred=-1.74D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.4270D+00 1.3167D-01 Trust test= 1.37D+00 RLast= 4.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00530 0.00599 0.01293 0.01437 0.02109 Eigenvalues --- 0.02273 0.02558 0.02820 0.03326 0.03952 Eigenvalues --- 0.04713 0.04811 0.04857 0.05110 0.05179 Eigenvalues --- 0.05310 0.05421 0.05921 0.06728 0.06985 Eigenvalues --- 0.07072 0.07292 0.07860 0.07941 0.07980 Eigenvalues --- 0.08471 0.08778 0.08796 0.09793 0.10430 Eigenvalues --- 0.11685 0.11825 0.12251 0.12460 0.16000 Eigenvalues --- 0.16059 0.17230 0.17427 0.18949 0.22711 Eigenvalues --- 0.25323 0.28476 0.29132 0.31565 0.32464 Eigenvalues --- 0.32885 0.33060 0.33336 0.33851 0.34050 Eigenvalues --- 0.34903 0.35012 0.35277 0.35280 0.36388 Eigenvalues --- 0.36406 0.36824 0.37246 0.39785 0.40491 Eigenvalues --- 0.41098 0.45956 0.51544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.61435990D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40179 -0.30929 -0.19998 0.10748 Iteration 1 RMS(Cart)= 0.00311361 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06593 0.00000 0.00001 -0.00003 -0.00002 2.06591 R2 2.85410 0.00030 0.00095 -0.00005 0.00090 2.85500 R3 2.94288 -0.00014 -0.00026 -0.00007 -0.00033 2.94255 R4 2.92735 0.00002 0.00052 0.00044 0.00096 2.92832 R5 2.05196 0.00000 0.00000 0.00001 0.00001 2.05197 R6 2.52981 -0.00005 -0.00004 0.00005 0.00000 2.52981 R7 2.05196 0.00000 0.00000 0.00001 0.00001 2.05197 R8 2.85409 0.00031 0.00095 -0.00003 0.00092 2.85501 R9 2.06593 0.00000 0.00001 -0.00004 -0.00002 2.06590 R10 2.94288 -0.00014 -0.00026 -0.00005 -0.00032 2.94256 R11 2.92763 -0.00003 0.00066 -0.00063 0.00003 2.92767 R12 2.07240 -0.00005 0.00004 -0.00017 -0.00012 2.07228 R13 2.06630 -0.00013 0.00016 -0.00035 -0.00019 2.06612 R14 2.93950 0.00008 0.00014 0.00011 0.00025 2.93975 R15 2.07240 -0.00005 0.00004 -0.00017 -0.00012 2.07228 R16 2.06630 -0.00013 0.00016 -0.00035 -0.00019 2.06612 R17 2.07376 -0.00013 0.00029 -0.00050 -0.00022 2.07354 R18 2.07918 -0.00006 0.00044 -0.00034 0.00010 2.07929 R19 2.67229 -0.00017 -0.00048 -0.00015 -0.00063 2.67166 R20 2.67229 -0.00017 -0.00048 -0.00015 -0.00063 2.67166 R21 2.93285 0.00032 0.00145 -0.00028 0.00118 2.93402 R22 2.07309 -0.00005 0.00005 -0.00014 -0.00010 2.07300 R23 2.69396 -0.00023 0.00003 0.00006 0.00009 2.69405 R24 2.07309 -0.00005 0.00005 -0.00013 -0.00009 2.07300 R25 2.69396 -0.00022 0.00003 0.00009 0.00011 2.69407 A1 1.96606 -0.00004 0.00027 -0.00052 -0.00027 1.96579 A2 1.93865 0.00002 0.00053 -0.00018 0.00035 1.93900 A3 1.91432 0.00006 -0.00089 0.00108 0.00020 1.91452 A4 1.88928 0.00003 0.00064 -0.00016 0.00049 1.88976 A5 1.89849 0.00003 0.00007 0.00020 0.00027 1.89876 A6 1.85315 -0.00011 -0.00066 -0.00042 -0.00108 1.85208 A7 2.12229 -0.00006 0.00013 -0.00037 -0.00023 2.12206 A8 1.99712 0.00000 -0.00001 0.00002 0.00001 1.99713 A9 2.16377 0.00006 -0.00014 0.00035 0.00022 2.16399 A10 2.16378 0.00005 -0.00013 0.00031 0.00019 2.16396 A11 1.99710 0.00001 -0.00002 0.00009 0.00008 1.99718 A12 2.12230 -0.00006 0.00014 -0.00040 -0.00026 2.12204 A13 1.96606 -0.00004 0.00027 -0.00056 -0.00029 1.96577 A14 1.88928 0.00003 0.00064 -0.00015 0.00049 1.88977 A15 1.89845 0.00004 0.00005 0.00036 0.00041 1.89886 A16 1.93866 0.00002 0.00054 -0.00020 0.00033 1.93899 A17 1.91437 0.00005 -0.00086 0.00088 0.00002 1.91440 A18 1.85313 -0.00010 -0.00067 -0.00032 -0.00099 1.85214 A19 1.91193 -0.00001 -0.00047 0.00019 -0.00028 1.91165 A20 1.90683 -0.00005 0.00047 -0.00039 0.00007 1.90691 A21 1.90861 0.00005 0.00013 0.00007 0.00020 1.90881 A22 1.86423 0.00002 0.00002 0.00006 0.00008 1.86430 A23 1.93446 0.00002 0.00013 0.00000 0.00013 1.93459 A24 1.93717 -0.00003 -0.00028 0.00007 -0.00021 1.93697 A25 1.90863 0.00004 0.00014 0.00001 0.00015 1.90878 A26 1.91193 -0.00001 -0.00047 0.00017 -0.00030 1.91163 A27 1.90682 -0.00005 0.00046 -0.00035 0.00011 1.90693 A28 1.93447 0.00002 0.00014 -0.00004 0.00010 1.93457 A29 1.93716 -0.00002 -0.00029 0.00014 -0.00015 1.93701 A30 1.86422 0.00002 0.00002 0.00006 0.00008 1.86431 A31 1.92009 -0.00002 -0.00228 0.00106 -0.00122 1.91887 A32 1.90046 -0.00010 0.00046 -0.00053 -0.00007 1.90039 A33 1.90046 -0.00010 0.00046 -0.00053 -0.00008 1.90038 A34 1.92804 0.00000 0.00071 0.00045 0.00117 1.92920 A35 1.92804 0.00000 0.00071 0.00045 0.00116 1.92920 A36 1.88606 0.00022 -0.00002 -0.00096 -0.00098 1.88508 A37 1.91166 -0.00001 -0.00022 0.00017 -0.00005 1.91161 A38 1.90933 -0.00006 -0.00010 -0.00071 -0.00079 1.90853 A39 1.98118 0.00008 0.00183 0.00064 0.00248 1.98366 A40 1.95440 0.00000 -0.00098 0.00039 -0.00059 1.95381 A41 1.83226 -0.00003 -0.00044 -0.00028 -0.00072 1.83153 A42 1.87476 0.00002 -0.00013 -0.00017 -0.00030 1.87446 A43 1.91169 -0.00002 -0.00020 0.00006 -0.00014 1.91155 A44 1.90930 -0.00005 -0.00012 -0.00062 -0.00072 1.90858 A45 1.98117 0.00009 0.00183 0.00069 0.00251 1.98369 A46 1.95441 0.00000 -0.00098 0.00036 -0.00062 1.95379 A47 1.83226 -0.00003 -0.00044 -0.00029 -0.00073 1.83153 A48 1.87475 0.00002 -0.00013 -0.00016 -0.00029 1.87447 A49 1.90059 -0.00011 -0.00065 -0.00094 -0.00158 1.89901 A50 1.90059 -0.00010 -0.00065 -0.00094 -0.00158 1.89901 D1 0.02089 -0.00008 -0.00422 -0.00018 -0.00440 0.01649 D2 -3.12400 -0.00006 0.00064 -0.00059 0.00006 -3.12394 D3 -2.12970 -0.00010 -0.00553 0.00051 -0.00502 -2.13472 D4 1.00860 -0.00008 -0.00066 0.00009 -0.00056 1.00804 D5 2.14710 0.00000 -0.00512 0.00098 -0.00415 2.14295 D6 -0.99779 0.00001 -0.00026 0.00057 0.00031 -0.99748 D7 -3.12241 0.00007 -0.00060 0.00078 0.00018 -3.12223 D8 1.03751 0.00002 -0.00056 0.00071 0.00015 1.03766 D9 -0.99905 0.00003 -0.00058 0.00074 0.00016 -0.99889 D10 -0.95533 0.00005 0.00052 -0.00011 0.00041 -0.95492 D11 -3.07860 0.00000 0.00056 -0.00017 0.00039 -3.07821 D12 1.16804 0.00002 0.00054 -0.00015 0.00039 1.16843 D13 1.08059 0.00005 0.00058 -0.00017 0.00040 1.08099 D14 -1.04268 0.00000 0.00062 -0.00024 0.00038 -1.04230 D15 -3.07924 0.00002 0.00060 -0.00021 0.00038 -3.07885 D16 3.10455 -0.00001 -0.00010 -0.00019 -0.00029 3.10426 D17 -1.03037 -0.00005 -0.00151 -0.00011 -0.00161 -1.03198 D18 1.06311 -0.00001 -0.00054 -0.00029 -0.00083 1.06228 D19 0.94715 -0.00002 0.00012 -0.00037 -0.00025 0.94690 D20 3.09542 -0.00007 -0.00130 -0.00028 -0.00158 3.09384 D21 -1.09428 -0.00002 -0.00033 -0.00047 -0.00080 -1.09508 D22 -1.08256 -0.00002 -0.00033 -0.00006 -0.00039 -1.08295 D23 1.06570 -0.00006 -0.00174 0.00002 -0.00171 1.06399 D24 -3.12400 -0.00002 -0.00077 -0.00016 -0.00093 -3.12493 D25 -3.13824 -0.00001 -0.00504 0.00055 -0.00447 3.14047 D26 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 D27 -0.00003 0.00000 -0.00002 0.00013 0.00011 0.00008 D28 3.13822 0.00002 0.00503 -0.00047 0.00455 -3.14042 D29 3.12395 0.00006 -0.00067 0.00078 0.00010 3.12405 D30 -1.00863 0.00008 0.00064 0.00004 0.00068 -1.00795 D31 0.99770 0.00000 0.00021 -0.00023 -0.00002 0.99768 D32 -0.02090 0.00008 0.00422 0.00020 0.00442 -0.01647 D33 2.12971 0.00010 0.00553 -0.00053 0.00500 2.13471 D34 -2.14715 0.00001 0.00510 -0.00080 0.00431 -2.14284 D35 3.07862 0.00000 -0.00055 0.00007 -0.00047 3.07815 D36 -1.16800 -0.00002 -0.00053 0.00003 -0.00050 -1.16850 D37 0.95538 -0.00005 -0.00050 -0.00009 -0.00058 0.95479 D38 -1.03747 -0.00002 0.00058 -0.00086 -0.00028 -1.03775 D39 0.99909 -0.00003 0.00060 -0.00091 -0.00031 0.99878 D40 3.12247 -0.00007 0.00063 -0.00103 -0.00039 3.12208 D41 1.04277 -0.00001 -0.00057 -0.00011 -0.00068 1.04210 D42 3.07933 -0.00002 -0.00055 -0.00015 -0.00070 3.07863 D43 -1.08047 -0.00006 -0.00052 -0.00027 -0.00079 -1.08126 D44 -0.94714 0.00002 -0.00011 0.00030 0.00019 -0.94694 D45 -3.09539 0.00006 0.00131 0.00017 0.00148 -3.09391 D46 1.09428 0.00003 0.00033 0.00046 0.00079 1.09507 D47 -3.10454 0.00001 0.00010 0.00019 0.00028 -3.10427 D48 1.03039 0.00005 0.00151 0.00005 0.00156 1.03195 D49 -1.06312 0.00002 0.00053 0.00034 0.00087 -1.06225 D50 1.08255 0.00002 0.00032 0.00013 0.00045 1.08299 D51 -1.06571 0.00006 0.00174 0.00000 0.00173 -1.06398 D52 3.12396 0.00002 0.00075 0.00029 0.00104 3.12501 D53 -0.00002 0.00000 -0.00001 0.00009 0.00008 0.00005 D54 2.10959 0.00003 -0.00042 0.00028 -0.00014 2.10946 D55 -2.10498 0.00005 -0.00049 0.00043 -0.00007 -2.10505 D56 -2.10962 -0.00003 0.00041 -0.00020 0.00021 -2.10940 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06861 0.00002 -0.00007 0.00014 0.00007 2.06868 D59 2.10495 -0.00005 0.00047 -0.00031 0.00017 2.10512 D60 -2.06861 -0.00002 0.00007 -0.00011 -0.00005 -2.06866 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D62 2.41903 0.00010 0.00590 0.00675 0.01266 2.43168 D63 -1.75376 0.00001 0.00382 0.00800 0.01183 -1.74193 D64 0.35727 0.00015 0.00510 0.00822 0.01334 0.37061 D65 -2.41902 -0.00010 -0.00590 -0.00676 -0.01266 -2.43169 D66 1.75376 -0.00001 -0.00382 -0.00801 -0.01183 1.74193 D67 -0.35727 -0.00015 -0.00510 -0.00822 -0.01334 -0.37061 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12134 0.00008 0.00090 0.00051 0.00142 -2.11992 D70 2.13310 0.00008 0.00181 0.00068 0.00249 2.13558 D71 2.12134 -0.00008 -0.00090 -0.00052 -0.00143 2.11991 D72 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D73 -2.02875 -0.00001 0.00091 0.00017 0.00106 -2.02769 D74 -2.13309 -0.00008 -0.00181 -0.00069 -0.00249 -2.13559 D75 2.02875 0.00000 -0.00090 -0.00019 -0.00108 2.02768 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -1.87302 0.00004 0.00251 0.00455 0.00704 -1.86598 D78 0.21426 0.00005 0.00297 0.00492 0.00788 0.22214 D79 2.29713 0.00005 0.00154 0.00515 0.00669 2.30382 D80 1.87304 -0.00005 -0.00250 -0.00465 -0.00712 1.86592 D81 -0.21427 -0.00005 -0.00297 -0.00491 -0.00787 -0.22214 D82 -2.29714 -0.00005 -0.00155 -0.00510 -0.00665 -2.30379 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.022760 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-6.986813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641709 0.726168 -0.188935 2 1 0 -0.662194 -0.366385 -0.156287 3 6 0 -0.755445 1.350983 1.181900 4 1 0 -0.830880 0.744001 2.079099 5 6 0 -0.755556 2.689702 1.181852 6 1 0 -0.831024 3.296711 2.079030 7 6 0 -0.641894 3.314506 -0.189001 8 1 0 -0.662455 4.407054 -0.156351 9 6 0 0.668105 2.798217 -0.853853 10 1 0 0.738710 3.188370 -1.876270 11 1 0 1.529264 3.189785 -0.305697 12 6 0 0.668245 1.242570 -0.853774 13 1 0 0.738920 0.852350 -1.876160 14 1 0 1.529450 0.851170 -0.305571 15 6 0 -3.720659 2.020462 -0.042563 16 6 0 -1.805161 2.796753 -1.071573 17 6 0 -1.805219 1.244134 -1.071664 18 1 0 -4.778788 2.020523 -0.333022 19 1 0 -1.703645 3.206771 -2.083971 20 1 0 -1.703740 0.834244 -2.084121 21 1 0 -3.632545 2.020400 1.054214 22 8 0 -3.095854 0.876642 -0.590352 23 8 0 -3.095760 3.164292 -0.590226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093233 0.000000 3 C 1.510800 2.179172 0.000000 4 H 2.275979 2.501672 1.085856 0.000000 5 C 2.397391 3.337515 1.338720 2.143940 0.000000 6 H 3.433248 4.294580 2.143925 2.552710 1.085856 7 C 2.588338 3.681093 2.397433 3.433291 1.510807 8 H 3.681089 4.773439 3.337534 4.294597 2.179163 9 C 2.539905 3.502999 2.874938 3.881877 2.486500 10 H 3.288631 4.190126 3.867931 4.907493 3.440002 11 H 3.285752 4.179851 3.288470 4.152034 2.771875 12 C 1.557132 2.201202 2.486486 3.331319 2.874922 13 H 2.183755 2.531086 3.439984 4.256769 3.867915 14 H 2.177880 2.511579 2.771845 3.356976 3.288447 15 C 3.343136 3.881261 3.277195 3.805474 3.277028 16 C 2.533771 3.485623 2.875812 3.884553 2.488184 17 C 1.549599 2.176739 2.488371 3.335682 2.875725 18 H 4.337228 4.761819 4.350927 4.799356 4.350752 19 H 3.297312 4.191424 3.874138 4.915090 3.439743 20 H 2.175161 2.498575 3.439938 4.254695 3.874062 21 H 3.487916 3.998130 2.956709 3.244828 2.956573 22 O 2.491306 2.766989 2.973783 3.503379 3.450346 23 O 3.482507 4.310015 3.450449 4.255912 2.973559 6 7 8 9 10 6 H 0.000000 7 C 2.275973 0.000000 8 H 2.501640 1.093229 0.000000 9 C 3.331319 1.557138 2.201194 0.000000 10 H 4.256783 2.183770 2.531122 1.096604 0.000000 11 H 3.356980 2.177866 2.511510 1.093342 1.758316 12 C 3.881835 2.539942 3.503016 1.555647 2.199227 13 H 4.907459 3.288672 4.190170 2.199210 2.336020 14 H 4.151967 3.285780 4.179836 2.198527 2.924871 15 C 3.805255 3.342872 3.880900 4.530380 4.961095 16 C 3.335446 1.549255 2.176345 2.482831 2.696698 17 C 3.884456 2.533547 3.485365 2.929155 3.301366 18 H 4.799114 4.336938 4.761401 5.526727 5.847073 19 H 4.254425 2.174818 2.498094 2.702832 2.451240 20 H 4.914998 3.297074 4.191127 3.316081 3.398628 21 H 3.244648 3.487734 3.997877 4.768784 5.390710 22 O 4.255795 3.482267 4.309710 4.234297 4.658493 23 O 3.503069 2.490985 2.766528 3.790803 4.044459 11 12 13 14 15 11 H 0.000000 12 C 2.198497 0.000000 13 H 2.924825 1.096603 0.000000 14 H 2.338615 1.093342 1.758320 0.000000 15 C 5.385003 4.530525 4.961291 5.385171 0.000000 16 C 3.443753 2.929276 3.301578 3.935948 2.308814 17 C 3.935866 2.483043 2.696916 3.444029 2.308819 18 H 6.415562 5.526894 5.847308 6.415763 1.097271 19 H 3.689749 3.316222 3.398913 4.377724 3.105322 20 H 4.377634 2.703108 2.451564 3.690129 3.105323 21 H 5.464530 4.768881 5.390838 5.464641 1.100311 22 O 5.179129 3.791007 4.044674 4.634133 1.413782 23 O 4.633838 4.234407 4.658699 5.179202 1.413782 16 17 18 19 20 16 C 0.000000 17 C 1.552619 0.000000 18 H 3.160767 3.160773 0.000000 19 H 1.096982 2.210662 3.732226 0.000000 20 H 2.210652 1.096985 3.732228 2.372527 0.000000 21 H 2.908784 2.908791 1.799527 3.869927 3.869935 22 O 2.363110 1.425640 2.051085 3.098169 2.042333 23 O 1.425632 2.363109 2.051084 2.042318 3.098155 21 22 23 21 H 0.000000 22 O 2.073841 0.000000 23 O 2.073839 2.287650 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 0.731763 -1.294201 0.107635 2 1 0 0.711638 -2.386759 0.140356 3 6 0 0.630025 -0.669525 1.479475 4 1 0 0.562512 -1.276598 2.377243 5 6 0 0.629824 0.669194 1.479558 6 1 0 0.562196 1.276112 2.377422 7 6 0 0.731403 1.294137 0.107819 8 1 0 0.711055 2.386681 0.140755 9 6 0 2.035548 0.778001 -0.568559 10 1 0 2.097147 1.168256 -1.591519 11 1 0 2.901461 1.169575 -0.027948 12 6 0 2.035793 -0.777646 -0.568632 13 1 0 2.097515 -1.167764 -1.591636 14 1 0 2.901805 -1.169040 -0.028049 15 6 0 -2.345871 -0.000131 0.281160 16 6 0 -0.439534 0.776390 -0.764554 17 6 0 -0.439489 -0.776230 -0.764794 18 1 0 -3.406510 -0.000114 0.000003 19 1 0 -0.346939 1.186512 -1.777765 20 1 0 -0.346876 -1.186015 -1.778143 21 1 0 -2.248130 -0.000292 1.377122 22 8 0 -1.725823 -1.143856 -0.272203 23 8 0 -1.725882 1.143794 -0.271858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0419958 1.1623177 1.0592708 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9597878549 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000100 -0.000043 Ang= -0.02 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=329173426. 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) = -500.602490506 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0092 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 -0.000115020 -0.000024553 -0.000198695 2 1 0.000099031 0.000000223 0.000107683 3 6 -0.000012886 0.000209809 0.000030967 4 1 0.000008611 -0.000033799 -0.000022662 5 6 0.000000278 -0.000205737 0.000048435 6 1 0.000005908 0.000035266 -0.000023040 7 6 -0.000021713 0.000072232 -0.000128582 8 1 0.000111715 0.000006089 0.000117354 9 6 -0.000033805 0.000049773 -0.000022507 10 1 0.000007947 -0.000024493 0.000012940 11 1 -0.000076952 0.000002901 -0.000001848 12 6 -0.000053376 -0.000047558 -0.000035347 13 1 0.000009570 0.000023267 0.000013137 14 1 -0.000077163 -0.000000531 -0.000000336 15 6 -0.000027139 0.000002434 0.000164943 16 6 -0.000242101 0.000219950 0.000100801 17 6 -0.000167780 -0.000274605 0.000166642 18 1 0.000129148 -0.000000649 -0.000041180 19 1 0.000060987 -0.000013090 0.000051522 20 1 0.000069061 0.000005214 0.000062402 21 1 0.000100291 -0.000000517 -0.000112563 22 8 0.000123412 -0.000099284 -0.000146663 23 8 0.000101976 0.000097659 -0.000143403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274605 RMS 0.000097836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244085 RMS 0.000053163 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -9.24D-06 DEPred=-6.99D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.4270D+00 1.1674D-01 Trust test= 1.32D+00 RLast= 3.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00445 0.00599 0.01294 0.01434 0.02109 Eigenvalues --- 0.02263 0.02562 0.02727 0.03333 0.03956 Eigenvalues --- 0.04713 0.04796 0.04860 0.05103 0.05179 Eigenvalues --- 0.05317 0.05422 0.05861 0.06726 0.07024 Eigenvalues --- 0.07110 0.07481 0.07861 0.07954 0.07987 Eigenvalues --- 0.08268 0.08735 0.08772 0.10191 0.10416 Eigenvalues --- 0.11682 0.11838 0.12247 0.12484 0.15810 Eigenvalues --- 0.16000 0.17237 0.17269 0.18949 0.23274 Eigenvalues --- 0.25310 0.28477 0.28678 0.31690 0.32464 Eigenvalues --- 0.32897 0.33060 0.33232 0.33875 0.34230 Eigenvalues --- 0.34903 0.35030 0.35277 0.35283 0.36102 Eigenvalues --- 0.36381 0.36824 0.37239 0.38894 0.40494 Eigenvalues --- 0.41070 0.45373 0.52493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.89392620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63316 -0.77682 0.05845 0.11914 -0.03393 Iteration 1 RMS(Cart)= 0.00169379 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 0.00000 -0.00001 0.00001 0.00000 2.06591 R2 2.85500 0.00005 0.00042 -0.00004 0.00039 2.85539 R3 2.94255 -0.00009 -0.00031 0.00009 -0.00022 2.94233 R4 2.92832 -0.00015 0.00040 -0.00192 -0.00153 2.92679 R5 2.05197 0.00000 -0.00001 0.00002 0.00001 2.05198 R6 2.52981 -0.00009 -0.00033 0.00000 -0.00033 2.52948 R7 2.05197 0.00000 -0.00001 0.00002 0.00001 2.05198 R8 2.85501 0.00005 0.00044 -0.00011 0.00033 2.85534 R9 2.06590 0.00001 -0.00002 0.00004 0.00002 2.06593 R10 2.94256 -0.00009 -0.00030 0.00004 -0.00027 2.94230 R11 2.92767 -0.00003 -0.00023 0.00145 0.00122 2.92889 R12 2.07228 -0.00002 -0.00011 0.00006 -0.00005 2.07223 R13 2.06612 -0.00006 -0.00024 0.00014 -0.00010 2.06602 R14 2.93975 0.00001 0.00006 0.00000 0.00006 2.93981 R15 2.07228 -0.00002 -0.00011 0.00006 -0.00004 2.07224 R16 2.06612 -0.00006 -0.00024 0.00014 -0.00010 2.06602 R17 2.07354 -0.00011 -0.00030 -0.00011 -0.00041 2.07313 R18 2.07929 -0.00010 -0.00016 -0.00016 -0.00032 2.07897 R19 2.67166 0.00003 -0.00019 0.00044 0.00025 2.67191 R20 2.67166 0.00002 -0.00019 0.00043 0.00024 2.67190 R21 2.93402 0.00024 0.00089 0.00031 0.00119 2.93522 R22 2.07300 -0.00005 -0.00008 -0.00007 -0.00016 2.07284 R23 2.69405 -0.00023 -0.00033 -0.00002 -0.00035 2.69370 R24 2.07300 -0.00005 -0.00008 -0.00011 -0.00018 2.07282 R25 2.69407 -0.00024 -0.00031 -0.00011 -0.00042 2.69365 A1 1.96579 -0.00002 -0.00073 -0.00012 -0.00085 1.96494 A2 1.93900 -0.00001 -0.00016 -0.00018 -0.00033 1.93867 A3 1.91452 0.00004 0.00111 -0.00008 0.00102 1.91554 A4 1.88976 -0.00001 0.00019 -0.00030 -0.00011 1.88965 A5 1.89876 0.00002 0.00001 0.00064 0.00065 1.89940 A6 1.85208 -0.00002 -0.00041 0.00007 -0.00034 1.85174 A7 2.12206 -0.00006 -0.00035 -0.00016 -0.00051 2.12154 A8 1.99713 0.00003 0.00006 0.00014 0.00020 1.99733 A9 2.16399 0.00003 0.00030 0.00002 0.00031 2.16430 A10 2.16396 0.00004 0.00027 0.00016 0.00042 2.16439 A11 1.99718 0.00001 0.00010 -0.00010 0.00000 1.99718 A12 2.12204 -0.00005 -0.00037 -0.00006 -0.00043 2.12161 A13 1.96577 -0.00002 -0.00075 -0.00002 -0.00077 1.96500 A14 1.88977 0.00000 0.00019 -0.00032 -0.00012 1.88964 A15 1.89886 0.00000 0.00011 0.00012 0.00023 1.89909 A16 1.93899 -0.00002 -0.00017 -0.00011 -0.00027 1.93872 A17 1.91440 0.00007 0.00099 0.00055 0.00154 1.91593 A18 1.85214 -0.00003 -0.00035 -0.00025 -0.00060 1.85154 A19 1.91165 0.00002 0.00009 0.00004 0.00013 1.91178 A20 1.90691 -0.00005 -0.00028 0.00001 -0.00027 1.90664 A21 1.90881 0.00001 0.00012 -0.00009 0.00003 1.90884 A22 1.86430 0.00001 0.00011 0.00002 0.00013 1.86443 A23 1.93459 0.00001 0.00000 -0.00011 -0.00012 1.93448 A24 1.93697 -0.00001 -0.00005 0.00014 0.00009 1.93706 A25 1.90878 0.00003 0.00009 0.00009 0.00018 1.90896 A26 1.91163 0.00001 0.00008 0.00011 0.00019 1.91182 A27 1.90693 -0.00004 -0.00026 -0.00012 -0.00038 1.90656 A28 1.93457 0.00001 -0.00002 0.00000 -0.00002 1.93455 A29 1.93701 -0.00002 -0.00001 -0.00008 -0.00009 1.93692 A30 1.86431 0.00001 0.00012 -0.00001 0.00011 1.86441 A31 1.91887 0.00009 0.00024 0.00045 0.00069 1.91955 A32 1.90039 -0.00007 -0.00026 0.00003 -0.00023 1.90015 A33 1.90038 -0.00007 -0.00027 0.00005 -0.00022 1.90016 A34 1.92920 -0.00006 0.00031 -0.00034 -0.00003 1.92917 A35 1.92920 -0.00005 0.00030 -0.00032 -0.00002 1.92918 A36 1.88508 0.00016 -0.00034 0.00013 -0.00021 1.88487 A37 1.91161 -0.00003 -0.00006 -0.00018 -0.00024 1.91137 A38 1.90853 -0.00002 -0.00037 -0.00010 -0.00047 1.90806 A39 1.98366 0.00000 0.00080 0.00057 0.00137 1.98503 A40 1.95381 0.00002 -0.00043 0.00008 -0.00034 1.95347 A41 1.83153 0.00003 -0.00030 0.00010 -0.00019 1.83134 A42 1.87446 0.00000 0.00037 -0.00047 -0.00010 1.87436 A43 1.91155 -0.00001 -0.00012 0.00014 0.00002 1.91157 A44 1.90858 -0.00003 -0.00032 -0.00037 -0.00069 1.90789 A45 1.98369 -0.00001 0.00082 0.00043 0.00126 1.98494 A46 1.95379 0.00002 -0.00045 0.00018 -0.00027 1.95353 A47 1.83153 0.00003 -0.00030 0.00014 -0.00017 1.83136 A48 1.87447 0.00001 0.00038 -0.00051 -0.00013 1.87434 A49 1.89901 -0.00011 -0.00057 -0.00065 -0.00122 1.89778 A50 1.89901 -0.00012 -0.00057 -0.00066 -0.00123 1.89778 D1 0.01649 -0.00004 -0.00216 0.00029 -0.00187 0.01462 D2 -3.12394 -0.00007 -0.00084 -0.00052 -0.00137 -3.12531 D3 -2.13472 -0.00001 -0.00161 0.00082 -0.00079 -2.13552 D4 1.00804 -0.00004 -0.00029 0.00000 -0.00029 1.00774 D5 2.14295 0.00001 -0.00124 0.00056 -0.00068 2.14227 D6 -0.99748 -0.00002 0.00009 -0.00026 -0.00018 -0.99765 D7 -3.12223 0.00007 0.00113 0.00061 0.00174 -3.12049 D8 1.03766 0.00004 0.00105 0.00048 0.00153 1.03919 D9 -0.99889 0.00004 0.00101 0.00050 0.00151 -0.99737 D10 -0.95492 0.00004 0.00024 0.00013 0.00037 -0.95454 D11 -3.07821 0.00000 0.00016 0.00000 0.00016 -3.07805 D12 1.16843 0.00000 0.00012 0.00002 0.00014 1.16857 D13 1.08099 0.00004 0.00013 0.00076 0.00090 1.08189 D14 -1.04230 0.00001 0.00006 0.00063 0.00069 -1.04162 D15 -3.07885 0.00001 0.00002 0.00065 0.00067 -3.07818 D16 3.10426 0.00000 -0.00029 0.00005 -0.00024 3.10402 D17 -1.03198 -0.00001 -0.00113 0.00013 -0.00100 -1.03299 D18 1.06228 -0.00003 -0.00034 -0.00049 -0.00083 1.06145 D19 0.94690 -0.00002 -0.00010 -0.00017 -0.00027 0.94663 D20 3.09384 -0.00003 -0.00095 -0.00008 -0.00103 3.09281 D21 -1.09508 -0.00004 -0.00015 -0.00070 -0.00086 -1.09593 D22 -1.08295 0.00000 -0.00011 -0.00017 -0.00028 -1.08323 D23 1.06399 -0.00001 -0.00096 -0.00009 -0.00104 1.06295 D24 -3.12493 -0.00003 -0.00016 -0.00070 -0.00087 -3.12580 D25 3.14047 0.00003 -0.00127 0.00044 -0.00084 3.13963 D26 -0.00002 0.00000 -0.00002 0.00012 0.00010 0.00007 D27 0.00008 -0.00001 0.00007 -0.00040 -0.00033 -0.00025 D28 -3.14042 -0.00004 0.00133 -0.00072 0.00061 -3.13981 D29 3.12405 0.00007 0.00095 -0.00005 0.00090 3.12495 D30 -1.00795 0.00003 0.00037 -0.00043 -0.00006 -1.00801 D31 0.99768 0.00000 0.00012 -0.00082 -0.00071 0.99698 D32 -0.01647 0.00004 0.00218 -0.00037 0.00181 -0.01466 D33 2.13471 0.00001 0.00160 -0.00074 0.00086 2.13556 D34 -2.14284 -0.00003 0.00134 -0.00113 0.00021 -2.14263 D35 3.07815 0.00000 -0.00022 0.00032 0.00010 3.07824 D36 -1.16850 -0.00001 -0.00020 0.00037 0.00017 -1.16833 D37 0.95479 -0.00003 -0.00035 0.00049 0.00014 0.95493 D38 -1.03775 -0.00004 -0.00114 0.00000 -0.00114 -1.03890 D39 0.99878 -0.00004 -0.00112 0.00005 -0.00107 0.99771 D40 3.12208 -0.00007 -0.00127 0.00017 -0.00110 3.12097 D41 1.04210 0.00001 -0.00026 0.00045 0.00020 1.04229 D42 3.07863 0.00001 -0.00023 0.00051 0.00027 3.07890 D43 -1.08126 -0.00002 -0.00039 0.00063 0.00024 -1.08102 D44 -0.94694 0.00002 0.00006 0.00038 0.00044 -0.94650 D45 -3.09391 0.00003 0.00088 0.00046 0.00133 -3.09258 D46 1.09507 0.00004 0.00015 0.00075 0.00089 1.09596 D47 -3.10427 0.00000 0.00029 -0.00003 0.00026 -3.10401 D48 1.03195 0.00001 0.00110 0.00005 0.00115 1.03310 D49 -1.06225 0.00002 0.00037 0.00034 0.00071 -1.06155 D50 1.08299 0.00000 0.00015 -0.00006 0.00010 1.08309 D51 -1.06398 0.00002 0.00097 0.00002 0.00099 -1.06299 D52 3.12501 0.00002 0.00024 0.00031 0.00055 3.12555 D53 0.00005 0.00000 0.00005 -0.00028 -0.00023 -0.00017 D54 2.10946 0.00004 0.00019 -0.00008 0.00011 2.10957 D55 -2.10505 0.00005 0.00032 -0.00014 0.00018 -2.10487 D56 -2.10940 -0.00004 -0.00014 -0.00019 -0.00034 -2.10974 D57 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D58 2.06868 0.00001 0.00012 -0.00005 0.00007 2.06875 D59 2.10512 -0.00005 -0.00025 -0.00024 -0.00048 2.10464 D60 -2.06866 -0.00001 -0.00011 -0.00004 -0.00014 -2.06880 D61 0.00002 0.00000 0.00002 -0.00010 -0.00008 -0.00006 D62 2.43168 0.00001 0.00416 0.00235 0.00651 2.43820 D63 -1.74193 0.00004 0.00447 0.00272 0.00719 -1.73474 D64 0.37061 0.00004 0.00482 0.00221 0.00702 0.37763 D65 -2.43169 -0.00001 -0.00417 -0.00233 -0.00649 -2.43818 D66 1.74193 -0.00004 -0.00447 -0.00272 -0.00719 1.73474 D67 -0.37061 -0.00004 -0.00482 -0.00219 -0.00701 -0.37762 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D69 -2.11992 0.00004 0.00079 0.00023 0.00102 -2.11890 D70 2.13558 0.00000 0.00074 0.00066 0.00140 2.13699 D71 2.11991 -0.00003 -0.00080 -0.00020 -0.00100 2.11892 D72 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00003 D73 -2.02769 -0.00003 -0.00006 0.00047 0.00042 -2.02727 D74 -2.13559 0.00000 -0.00074 -0.00065 -0.00140 -2.13698 D75 2.02768 0.00003 0.00005 -0.00041 -0.00036 2.02731 D76 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D77 -1.86598 0.00002 0.00265 0.00108 0.00374 -1.86224 D78 0.22214 0.00000 0.00283 0.00125 0.00408 0.22622 D79 2.30382 0.00004 0.00237 0.00117 0.00354 2.30736 D80 1.86592 0.00000 -0.00271 -0.00077 -0.00349 1.86243 D81 -0.22214 0.00000 -0.00282 -0.00128 -0.00411 -0.22624 D82 -2.30379 -0.00004 -0.00234 -0.00132 -0.00366 -2.30745 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.013784 0.001800 NO RMS Displacement 0.001695 0.001200 NO Predicted change in Energy=-1.803206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642775 0.726349 -0.189058 2 1 0 -0.662355 -0.366186 -0.155337 3 6 0 -0.756362 1.351317 1.181945 4 1 0 -0.832481 0.743917 2.078807 5 6 0 -0.756025 2.689861 1.182136 6 1 0 -0.832057 3.297120 2.079103 7 6 0 -0.642220 3.314948 -0.188768 8 1 0 -0.661588 4.407497 -0.154994 9 6 0 0.667530 2.798347 -0.853538 10 1 0 0.738499 3.188596 -1.875867 11 1 0 1.528561 3.189542 -0.305019 12 6 0 0.667103 1.242666 -0.853838 13 1 0 0.737861 0.852697 -1.876288 14 1 0 1.527998 0.850927 -0.305493 15 6 0 -3.719046 2.020189 -0.042439 16 6 0 -1.805486 2.796936 -1.072320 17 6 0 -1.805273 1.243686 -1.072073 18 1 0 -4.778262 2.019983 -0.328068 19 1 0 -1.702467 3.206370 -2.084713 20 1 0 -1.702117 0.833900 -2.084298 21 1 0 -3.625250 2.020358 1.053697 22 8 0 -3.096642 0.876359 -0.593269 23 8 0 -3.096982 3.164040 -0.593604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093231 0.000000 3 C 1.511005 2.178756 0.000000 4 H 2.275853 2.500534 1.085860 0.000000 5 C 2.397578 3.337220 1.338544 2.143960 0.000000 6 H 3.433548 4.294338 2.144009 2.553204 1.085861 7 C 2.588599 3.681341 2.397442 3.433409 1.510980 8 H 3.681354 4.773684 3.337158 4.294286 2.178786 9 C 2.540001 3.502906 2.874813 3.881928 2.486412 10 H 3.288753 4.190357 3.867869 4.907533 3.440017 11 H 3.285646 4.179201 3.288009 4.151895 2.771398 12 C 1.557015 2.200856 2.486457 3.331353 2.874867 13 H 2.183773 2.531394 3.440075 4.256828 3.867923 14 H 2.177460 2.510290 2.771490 3.356814 3.288081 15 C 3.340504 3.879549 3.274753 3.802738 3.275292 16 C 2.533649 3.486108 2.876141 3.884743 2.489057 17 C 1.548791 2.176777 2.488453 3.335287 2.876422 18 H 4.335328 4.760707 4.347751 4.794850 4.348315 19 H 3.296507 4.191358 3.873937 4.914819 3.440179 20 H 2.173869 2.498440 3.439551 4.253917 3.874180 21 H 3.480526 3.992006 2.948658 3.237239 2.949099 22 O 2.491457 2.767935 2.975548 3.504848 3.452440 23 O 3.482690 4.310683 3.452107 4.257552 2.976270 6 7 8 9 10 6 H 0.000000 7 C 2.275872 0.000000 8 H 2.500637 1.093242 0.000000 9 C 3.331354 1.556997 2.200882 0.000000 10 H 4.256784 2.183724 2.531278 1.096579 0.000000 11 H 3.356804 2.177506 2.510513 1.093290 1.758340 12 C 3.882062 2.539882 3.502850 1.555681 2.199155 13 H 4.907644 3.288621 4.190217 2.199208 2.335898 14 H 4.152110 3.285555 4.179249 2.198455 2.924735 15 C 3.803446 3.341358 3.880716 4.528295 4.959469 16 C 3.336048 1.549900 2.178049 2.482674 2.696468 17 C 3.885055 2.534373 3.486940 2.929075 3.301444 18 H 4.795632 4.336264 4.762057 5.526175 5.847733 19 H 4.254787 2.174976 2.499990 2.701695 2.449948 20 H 4.915116 3.297274 4.192316 3.314972 3.397740 21 H 3.237825 3.481114 3.992827 4.761384 5.384183 22 O 4.257935 3.483465 4.311672 4.234474 4.658305 23 O 3.505847 2.492494 2.769425 3.791154 4.044220 11 12 13 14 15 11 H 0.000000 12 C 2.198553 0.000000 13 H 2.924882 1.096580 0.000000 14 H 2.338615 1.093289 1.758328 0.000000 15 C 5.382724 4.527827 4.958837 5.382178 0.000000 16 C 3.443655 2.928683 3.300764 3.935364 2.307749 17 C 3.935629 2.481989 2.695768 3.442760 2.307733 18 H 6.414391 5.525637 5.846978 6.413744 1.097051 19 H 3.688785 3.314521 3.396825 4.376030 3.105559 20 H 4.376318 2.700801 2.448900 3.687557 3.105555 21 H 5.456636 4.761071 5.383771 5.456275 1.100142 22 O 5.179422 3.790496 4.043528 4.633655 1.413912 23 O 4.634607 4.234116 4.657640 5.179184 1.413910 16 17 18 19 20 16 C 0.000000 17 C 1.553250 0.000000 18 H 3.161481 3.161463 0.000000 19 H 1.096899 2.210913 3.735482 0.000000 20 H 2.210948 1.096888 3.735479 2.372470 0.000000 21 H 2.904233 2.904211 1.799642 3.866955 3.866929 22 O 2.363301 1.425419 2.050866 3.097915 2.041977 23 O 1.425447 2.363304 2.050872 2.042026 3.097962 21 22 23 21 H 0.000000 22 O 2.073803 0.000000 23 O 2.073808 2.287681 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 0.730754 -1.294196 0.108144 2 1 0 0.711239 -2.386715 0.142424 3 6 0 0.630296 -0.668734 1.479946 4 1 0 0.562526 -1.275811 2.377697 5 6 0 0.630947 0.669810 1.479675 6 1 0 0.563551 1.277393 2.377114 7 6 0 0.731918 1.294403 0.107542 8 1 0 0.713127 2.386968 0.141123 9 6 0 2.035196 0.777264 -0.569419 10 1 0 2.096577 1.167148 -1.592507 11 1 0 2.901472 1.168442 -0.029208 12 6 0 2.034403 -0.778416 -0.569181 13 1 0 2.095389 -1.168750 -1.592121 14 1 0 2.900357 -1.170173 -0.028874 15 6 0 -2.343688 0.000424 0.283429 16 6 0 -0.439780 0.776365 -0.764784 17 6 0 -0.439928 -0.776884 -0.764006 18 1 0 -3.405560 0.000372 0.007839 19 1 0 -0.346252 1.185430 -1.778246 20 1 0 -0.346453 -1.187039 -1.777021 21 1 0 -2.239522 0.000944 1.378629 22 8 0 -1.726794 -1.143741 -0.272875 23 8 0 -1.726602 1.143939 -0.273991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411856 1.1625293 1.0595724 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9743146301 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 -0.000184 0.000128 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492570 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0092 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 0.000108807 -0.000074635 0.000120820 2 1 0.000039793 -0.000010559 0.000033078 3 6 -0.000021073 -0.000001930 -0.000007355 4 1 0.000024559 -0.000009862 -0.000001192 5 6 -0.000063531 -0.000011691 -0.000063593 6 1 0.000033283 0.000005368 0.000000237 7 6 -0.000192220 -0.000079104 -0.000106270 8 1 -0.000001109 -0.000009557 0.000001962 9 6 -0.000024369 0.000000654 -0.000030387 10 1 0.000010527 -0.000005826 0.000008224 11 1 -0.000027489 -0.000002625 -0.000003313 12 6 0.000038995 -0.000007899 0.000011296 13 1 0.000005277 0.000009834 0.000007622 14 1 -0.000026811 -0.000005000 -0.000008274 15 6 -0.000090149 -0.000008021 0.000129041 16 6 0.000052694 0.000200914 0.000130078 17 6 -0.000187340 -0.000024733 -0.000082714 18 1 0.000052834 0.000002075 -0.000041542 19 1 0.000044261 0.000020961 0.000023749 20 1 0.000018082 0.000004512 -0.000011435 21 1 0.000034388 0.000001746 -0.000047161 22 8 0.000050697 0.000031988 -0.000026218 23 8 0.000119895 -0.000026609 -0.000036654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200914 RMS 0.000061936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247322 RMS 0.000031511 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -2.06D-06 DEPred=-1.80D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.4270D+00 6.2815D-02 Trust test= 1.14D+00 RLast= 2.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00354 0.00603 0.01295 0.01533 0.02110 Eigenvalues --- 0.02214 0.02593 0.02659 0.03401 0.04004 Eigenvalues --- 0.04494 0.04727 0.04868 0.05083 0.05182 Eigenvalues --- 0.05307 0.05423 0.05897 0.06657 0.07043 Eigenvalues --- 0.07270 0.07779 0.07862 0.07951 0.08211 Eigenvalues --- 0.08522 0.08733 0.09369 0.09737 0.10431 Eigenvalues --- 0.11702 0.12082 0.12256 0.13523 0.15580 Eigenvalues --- 0.16001 0.17242 0.17310 0.18977 0.22623 Eigenvalues --- 0.24920 0.28165 0.28482 0.31564 0.32464 Eigenvalues --- 0.32855 0.33060 0.33253 0.33795 0.34062 Eigenvalues --- 0.34876 0.34911 0.35277 0.35280 0.35934 Eigenvalues --- 0.36374 0.36831 0.37377 0.38560 0.40497 Eigenvalues --- 0.41111 0.42217 0.52656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.45415541D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63422 0.73013 -0.50887 0.11725 0.02727 Iteration 1 RMS(Cart)= 0.00045780 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 0.00001 0.00000 0.00001 0.00001 2.06592 R2 2.85539 -0.00004 0.00013 -0.00012 0.00001 2.85540 R3 2.94233 -0.00001 -0.00015 0.00009 -0.00006 2.94228 R4 2.92679 0.00014 0.00060 0.00069 0.00129 2.92809 R5 2.05198 0.00000 0.00000 0.00000 0.00000 2.05198 R6 2.52948 0.00001 0.00012 -0.00023 -0.00011 2.52937 R7 2.05198 0.00000 0.00000 0.00000 0.00000 2.05198 R8 2.85534 -0.00002 0.00016 -0.00009 0.00008 2.85542 R9 2.06593 -0.00001 -0.00001 0.00000 -0.00002 2.06591 R10 2.94230 0.00000 -0.00012 0.00012 -0.00001 2.94229 R11 2.92889 -0.00025 -0.00080 -0.00084 -0.00164 2.92725 R12 2.07223 -0.00001 -0.00007 0.00005 -0.00002 2.07221 R13 2.06602 -0.00002 -0.00014 0.00008 -0.00006 2.06596 R14 2.93981 0.00000 0.00010 -0.00012 -0.00002 2.93979 R15 2.07224 -0.00001 -0.00007 0.00005 -0.00003 2.07221 R16 2.06602 -0.00002 -0.00014 0.00008 -0.00006 2.06596 R17 2.07313 -0.00004 -0.00004 -0.00010 -0.00014 2.07298 R18 2.07897 -0.00004 -0.00002 -0.00012 -0.00014 2.07883 R19 2.67191 0.00001 -0.00024 0.00029 0.00005 2.67196 R20 2.67190 0.00002 -0.00024 0.00030 0.00006 2.67196 R21 2.93522 0.00008 0.00023 0.00012 0.00036 2.93557 R22 2.07284 -0.00001 0.00001 -0.00004 -0.00003 2.07281 R23 2.69370 -0.00011 -0.00025 0.00001 -0.00023 2.69347 R24 2.07282 0.00001 0.00002 -0.00003 0.00000 2.07281 R25 2.69365 -0.00006 -0.00021 0.00005 -0.00016 2.69349 A1 1.96494 -0.00001 -0.00014 -0.00004 -0.00019 1.96475 A2 1.93867 -0.00001 0.00010 -0.00021 -0.00011 1.93856 A3 1.91554 0.00005 0.00037 0.00031 0.00068 1.91622 A4 1.88965 0.00002 0.00020 -0.00027 -0.00007 1.88959 A5 1.89940 -0.00003 -0.00035 0.00023 -0.00013 1.89928 A6 1.85174 -0.00003 -0.00019 -0.00001 -0.00020 1.85154 A7 2.12154 0.00000 -0.00010 0.00002 -0.00008 2.12146 A8 1.99733 -0.00002 -0.00002 -0.00006 -0.00008 1.99726 A9 2.16430 0.00002 0.00011 0.00005 0.00016 2.16446 A10 2.16439 -0.00001 0.00006 -0.00002 0.00004 2.16443 A11 1.99718 0.00003 0.00008 0.00005 0.00013 1.99732 A12 2.12161 -0.00002 -0.00014 -0.00003 -0.00017 2.12144 A13 1.96500 0.00001 -0.00018 -0.00009 -0.00027 1.96472 A14 1.88964 -0.00002 0.00021 -0.00026 -0.00005 1.88959 A15 1.89909 0.00003 -0.00014 0.00046 0.00032 1.89941 A16 1.93872 0.00001 0.00007 -0.00024 -0.00017 1.93855 A17 1.91593 -0.00003 0.00011 0.00002 0.00013 1.91606 A18 1.85154 0.00002 -0.00006 0.00013 0.00008 1.85162 A19 1.91178 -0.00001 -0.00002 0.00014 0.00012 1.91189 A20 1.90664 -0.00001 -0.00012 -0.00006 -0.00019 1.90646 A21 1.90884 0.00002 0.00011 -0.00001 0.00010 1.90894 A22 1.86443 0.00000 0.00000 0.00001 0.00001 1.86444 A23 1.93448 0.00001 0.00004 -0.00002 0.00002 1.93450 A24 1.93706 -0.00002 -0.00001 -0.00005 -0.00006 1.93699 A25 1.90896 -0.00002 0.00003 -0.00010 -0.00006 1.90890 A26 1.91182 0.00002 -0.00005 0.00011 0.00006 1.91188 A27 1.90656 -0.00002 -0.00007 0.00000 -0.00007 1.90649 A28 1.93455 -0.00001 -0.00001 -0.00007 -0.00008 1.93447 A29 1.93692 0.00002 0.00008 0.00005 0.00013 1.93705 A30 1.86441 0.00000 0.00001 0.00002 0.00003 1.86444 A31 1.91955 0.00005 -0.00011 0.00053 0.00042 1.91997 A32 1.90015 -0.00002 -0.00008 -0.00004 -0.00013 1.90003 A33 1.90016 -0.00002 -0.00009 -0.00005 -0.00014 1.90002 A34 1.92917 0.00000 0.00009 -0.00011 -0.00002 1.92915 A35 1.92918 -0.00001 0.00009 -0.00012 -0.00004 1.92915 A36 1.88487 -0.00001 0.00010 -0.00022 -0.00011 1.88476 A37 1.91137 0.00003 0.00011 0.00000 0.00011 1.91148 A38 1.90806 -0.00003 -0.00015 -0.00009 -0.00024 1.90782 A39 1.98503 -0.00002 -0.00012 0.00021 0.00008 1.98511 A40 1.95347 0.00001 -0.00026 0.00028 0.00001 1.95348 A41 1.83134 -0.00001 -0.00006 0.00001 -0.00005 1.83129 A42 1.87436 0.00002 0.00048 -0.00039 0.00010 1.87446 A43 1.91157 -0.00004 -0.00002 -0.00015 -0.00017 1.91140 A44 1.90789 0.00001 -0.00004 0.00003 -0.00001 1.90789 A45 1.98494 0.00001 -0.00006 0.00027 0.00020 1.98515 A46 1.95353 0.00001 -0.00030 0.00023 -0.00007 1.95346 A47 1.83136 0.00000 -0.00007 -0.00001 -0.00008 1.83128 A48 1.87434 0.00001 0.00050 -0.00037 0.00013 1.87447 A49 1.89778 -0.00001 0.00014 -0.00027 -0.00012 1.89766 A50 1.89778 0.00002 0.00014 -0.00027 -0.00011 1.89766 D1 0.01462 0.00000 -0.00075 0.00080 0.00005 0.01467 D2 -3.12531 -0.00001 -0.00001 -0.00012 -0.00012 -3.12543 D3 -2.13552 0.00001 -0.00093 0.00129 0.00036 -2.13516 D4 1.00774 0.00000 -0.00018 0.00037 0.00019 1.00793 D5 2.14227 0.00005 -0.00063 0.00132 0.00069 2.14297 D6 -0.99765 0.00003 0.00012 0.00041 0.00052 -0.99713 D7 -3.12049 0.00001 0.00007 0.00002 0.00009 -3.12040 D8 1.03919 0.00001 0.00009 0.00010 0.00019 1.03939 D9 -0.99737 0.00001 0.00015 0.00001 0.00016 -0.99721 D10 -0.95454 0.00000 0.00010 -0.00036 -0.00027 -0.95481 D11 -3.07805 0.00001 0.00012 -0.00028 -0.00016 -3.07821 D12 1.16857 0.00001 0.00017 -0.00036 -0.00019 1.16838 D13 1.08189 -0.00003 -0.00031 -0.00024 -0.00055 1.08134 D14 -1.04162 -0.00003 -0.00029 -0.00015 -0.00044 -1.04206 D15 -3.07818 -0.00003 -0.00023 -0.00024 -0.00047 -3.07866 D16 3.10402 0.00000 -0.00012 0.00007 -0.00005 3.10397 D17 -1.03299 -0.00001 -0.00054 0.00028 -0.00026 -1.03325 D18 1.06145 0.00002 0.00002 0.00001 0.00003 1.06149 D19 0.94663 -0.00001 0.00005 -0.00023 -0.00017 0.94646 D20 3.09281 -0.00001 -0.00037 -0.00001 -0.00038 3.09243 D21 -1.09593 0.00001 0.00020 -0.00028 -0.00009 -1.09602 D22 -1.08323 0.00000 0.00009 -0.00002 0.00007 -1.08316 D23 1.06295 -0.00001 -0.00033 0.00020 -0.00014 1.06281 D24 -3.12580 0.00002 0.00023 -0.00007 0.00016 -3.12564 D25 3.13963 0.00004 -0.00060 0.00113 0.00052 3.14015 D26 0.00007 0.00001 -0.00005 -0.00005 -0.00010 -0.00003 D27 -0.00025 0.00002 0.00017 0.00018 0.00035 0.00010 D28 -3.13981 0.00000 0.00072 -0.00100 -0.00028 -3.14008 D29 3.12495 0.00002 0.00024 0.00038 0.00062 3.12557 D30 -1.00801 0.00001 0.00036 -0.00017 0.00019 -1.00782 D31 0.99698 0.00003 0.00033 0.00009 0.00042 0.99740 D32 -0.01466 0.00000 0.00078 -0.00077 0.00001 -0.01465 D33 2.13556 -0.00001 0.00090 -0.00132 -0.00042 2.13514 D34 -2.14263 0.00001 0.00087 -0.00106 -0.00019 -2.14282 D35 3.07824 0.00000 -0.00025 0.00013 -0.00012 3.07813 D36 -1.16833 0.00000 -0.00033 0.00018 -0.00015 -1.16848 D37 0.95493 -0.00002 -0.00036 0.00008 -0.00028 0.95465 D38 -1.03890 0.00000 -0.00029 -0.00032 -0.00061 -1.03951 D39 0.99771 -0.00001 -0.00038 -0.00027 -0.00064 0.99707 D40 3.12097 -0.00002 -0.00040 -0.00038 -0.00077 3.12020 D41 1.04229 -0.00002 -0.00016 -0.00034 -0.00050 1.04179 D42 3.07890 -0.00003 -0.00024 -0.00029 -0.00054 3.07837 D43 -1.08102 -0.00004 -0.00027 -0.00040 -0.00067 -1.08169 D44 -0.94650 0.00001 -0.00014 0.00013 -0.00001 -0.94651 D45 -3.09258 0.00000 0.00021 -0.00016 0.00006 -3.09252 D46 1.09596 0.00001 -0.00022 0.00026 0.00005 1.09601 D47 -3.10401 0.00000 0.00011 -0.00008 0.00003 -3.10397 D48 1.03310 -0.00001 0.00047 -0.00036 0.00010 1.03320 D49 -1.06155 0.00000 0.00004 0.00006 0.00010 -1.06145 D50 1.08309 0.00000 0.00000 0.00012 0.00012 1.08322 D51 -1.06299 -0.00001 0.00036 -0.00017 0.00019 -1.06279 D52 3.12555 0.00000 -0.00007 0.00025 0.00019 3.12574 D53 -0.00017 -0.00001 0.00012 0.00013 0.00024 0.00007 D54 2.10957 0.00000 0.00007 0.00015 0.00022 2.10979 D55 -2.10487 0.00001 0.00013 0.00016 0.00029 -2.10458 D56 -2.10974 -0.00002 0.00004 -0.00002 0.00002 -2.10972 D57 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D58 2.06875 0.00000 0.00005 0.00001 0.00006 2.06881 D59 2.10464 -0.00002 0.00003 0.00001 0.00004 2.10468 D60 -2.06880 -0.00001 -0.00002 0.00003 0.00002 -2.06879 D61 -0.00006 0.00000 0.00004 0.00004 0.00008 0.00002 D62 2.43820 -0.00003 -0.00076 0.00152 0.00076 2.43896 D63 -1.73474 0.00001 -0.00089 0.00207 0.00118 -1.73356 D64 0.37763 0.00000 -0.00066 0.00172 0.00106 0.37869 D65 -2.43818 0.00002 0.00075 -0.00153 -0.00079 -2.43897 D66 1.73474 -0.00002 0.00088 -0.00208 -0.00119 1.73355 D67 -0.37762 -0.00001 0.00066 -0.00173 -0.00108 -0.37869 D68 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D69 -2.11890 0.00000 0.00027 -0.00009 0.00018 -2.11871 D70 2.13699 -0.00001 -0.00013 0.00024 0.00011 2.13710 D71 2.11892 -0.00002 -0.00029 0.00007 -0.00022 2.11870 D72 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 D73 -2.02727 -0.00002 -0.00042 0.00031 -0.00011 -2.02738 D74 -2.13698 0.00001 0.00012 -0.00025 -0.00012 -2.13710 D75 2.02731 0.00001 0.00039 -0.00034 0.00005 2.02737 D76 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D77 -1.86224 -0.00002 -0.00043 0.00093 0.00050 -1.86174 D78 0.22622 0.00000 -0.00040 0.00104 0.00065 0.22687 D79 2.30736 0.00002 -0.00050 0.00118 0.00068 2.30804 D80 1.86243 -0.00004 0.00030 -0.00107 -0.00077 1.86167 D81 -0.22624 0.00000 0.00041 -0.00103 -0.00062 -0.22686 D82 -2.30745 -0.00001 0.00056 -0.00111 -0.00056 -2.30800 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002401 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-6.910606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642619 0.725997 -0.188900 2 1 0 -0.661696 -0.366545 -0.154839 3 6 0 -0.756369 1.351082 1.182043 4 1 0 -0.832064 0.743681 2.078944 5 6 0 -0.756511 2.689568 1.181979 6 1 0 -0.832247 3.297008 2.078849 7 6 0 -0.642856 3.314633 -0.188992 8 1 0 -0.662029 4.407169 -0.154930 9 6 0 0.666995 2.798222 -0.853700 10 1 0 0.737965 3.188248 -1.876099 11 1 0 1.527797 3.189819 -0.305174 12 6 0 0.667175 1.242550 -0.853594 13 1 0 0.738235 0.852431 -1.875952 14 1 0 1.528036 0.851170 -0.305005 15 6 0 -3.718777 2.020481 -0.042364 16 6 0 -1.805413 2.797172 -1.072278 17 6 0 -1.805490 1.243734 -1.072392 18 1 0 -4.778061 2.020560 -0.327443 19 1 0 -1.701969 3.206829 -2.084518 20 1 0 -1.702096 0.834238 -2.084708 21 1 0 -3.623979 2.020404 1.053611 22 8 0 -3.096992 0.876666 -0.593995 23 8 0 -3.096868 3.164305 -0.593838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093239 0.000000 3 C 1.511011 2.178636 0.000000 4 H 2.275812 2.500282 1.085862 0.000000 5 C 2.397476 3.337049 1.338487 2.143999 0.000000 6 H 3.433474 4.294190 2.143979 2.553327 1.085862 7 C 2.588636 3.681385 2.397531 3.433530 1.511021 8 H 3.681380 4.773714 3.337074 4.294211 2.178625 9 C 2.539914 3.502795 2.874792 3.881844 2.486396 10 H 3.288668 4.190267 3.867874 4.907470 3.440056 11 H 3.285521 4.179019 3.287884 4.151693 2.771270 12 C 1.556986 2.200759 2.486378 3.331121 2.874770 13 H 2.183778 2.531390 3.440032 4.256626 3.867852 14 H 2.177359 2.510041 2.771233 3.356313 3.287854 15 C 3.340645 3.880243 3.274619 3.803061 3.274403 16 C 2.534208 3.486959 2.876392 3.885155 2.488664 17 C 1.549476 2.177881 2.488906 3.335945 2.876279 18 H 4.335547 4.761568 4.347501 4.794999 4.347275 19 H 3.296986 4.192234 3.874065 4.915104 3.439688 20 H 2.174464 2.499741 3.439940 4.254544 3.873967 21 H 3.479631 3.991616 2.947487 3.236683 2.947310 22 O 2.492137 2.769314 2.976222 3.506021 3.452325 23 O 3.483197 4.311576 3.452459 4.258230 2.975933 6 7 8 9 10 6 H 0.000000 7 C 2.275804 0.000000 8 H 2.500241 1.093234 0.000000 9 C 3.331120 1.556993 2.200749 0.000000 10 H 4.256644 2.183798 2.531437 1.096566 0.000000 11 H 3.356318 2.177341 2.509951 1.093256 1.758307 12 C 3.881789 2.539962 3.502817 1.555672 2.199152 13 H 4.907425 3.288721 4.190324 2.199130 2.335817 14 H 4.151605 3.285556 4.178999 2.198514 2.924804 15 C 3.802778 3.340302 3.879775 4.527487 4.958711 16 C 3.335639 1.549031 2.177371 2.482051 2.695893 17 C 3.885030 2.533918 3.486626 2.928727 3.300946 18 H 4.794686 4.335172 4.761027 5.525427 5.847083 19 H 4.254195 2.174020 2.499120 2.700715 2.448890 20 H 4.914985 3.296678 4.191851 3.314394 3.396878 21 H 3.236449 3.479395 3.991287 4.759758 5.382715 22 O 4.258077 3.482886 4.311180 4.234079 4.657693 23 O 3.505621 2.491721 2.768716 3.790542 4.043601 11 12 13 14 15 11 H 0.000000 12 C 2.198475 0.000000 13 H 2.924745 1.096566 0.000000 14 H 2.338648 1.093257 1.758312 0.000000 15 C 5.381725 4.527675 4.958965 5.381943 0.000000 16 C 3.442805 2.928884 3.301220 3.935417 2.307582 17 C 3.935311 2.482326 2.696175 3.443165 2.307588 18 H 6.413386 5.525643 5.847386 6.413645 1.096975 19 H 3.687512 3.314575 3.397246 4.375925 3.105693 20 H 4.375810 2.701075 2.449311 3.688005 3.105695 21 H 5.454781 4.759884 5.382881 5.454925 1.100067 22 O 5.179070 3.790806 4.043880 4.634118 1.413940 23 O 4.633736 4.234222 4.657960 5.179166 1.413941 16 17 18 19 20 16 C 0.000000 17 C 1.553438 0.000000 18 H 3.161415 3.161422 0.000000 19 H 1.096882 2.211076 3.735892 0.000000 20 H 2.211062 1.096886 3.735893 2.372591 0.000000 21 H 2.903439 2.903448 1.799782 3.866469 3.866480 22 O 2.363319 1.425335 2.050741 3.097969 2.041999 23 O 1.425324 2.363317 2.050739 2.041979 3.097950 21 22 23 21 H 0.000000 22 O 2.073754 0.000000 23 O 2.073752 2.287640 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 0.731442 -1.294360 0.107708 2 1 0 0.712789 -2.386907 0.141810 3 6 0 0.630766 -0.669460 1.479757 4 1 0 0.563714 -1.276981 2.377263 5 6 0 0.630505 0.669027 1.479866 6 1 0 0.563304 1.276345 2.377498 7 6 0 0.730975 1.294277 0.107950 8 1 0 0.712032 2.386806 0.142333 9 6 0 2.034448 0.778067 -0.569333 10 1 0 2.095593 1.168230 -1.592315 11 1 0 2.900428 1.169672 -0.029023 12 6 0 2.034767 -0.777605 -0.569429 13 1 0 2.096071 -1.167587 -1.592469 14 1 0 2.900875 -1.168977 -0.029156 15 6 0 -2.343287 -0.000170 0.283851 16 6 0 -0.439938 0.776823 -0.764233 17 6 0 -0.439879 -0.776615 -0.764545 18 1 0 -3.405252 -0.000149 0.008925 19 1 0 -0.346225 1.186619 -1.777364 20 1 0 -0.346145 -1.185972 -1.777857 21 1 0 -2.238002 -0.000378 1.378868 22 8 0 -1.726710 -1.143859 -0.273853 23 8 0 -1.726787 1.143780 -0.273405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410875 1.1626402 1.0596789 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9890208733 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000028 -0.000137 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492960 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0092 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 -0.000066623 0.000037313 0.000001300 2 1 -0.000018330 0.000002574 -0.000016022 3 6 -0.000033866 -0.000051727 -0.000049872 4 1 0.000021022 0.000000492 0.000004848 5 6 -0.000016894 0.000057261 -0.000027294 6 1 0.000017535 0.000001276 0.000004244 7 6 0.000054247 0.000024357 0.000092535 8 1 -0.000001992 0.000005454 -0.000003590 9 6 0.000024617 -0.000008056 0.000006457 10 1 0.000002398 -0.000000277 0.000002425 11 1 -0.000001689 0.000004384 -0.000002675 12 6 -0.000000824 0.000010916 -0.000010363 13 1 0.000004513 -0.000001347 0.000002648 14 1 -0.000001999 -0.000001324 -0.000000674 15 6 -0.000055153 0.000003206 0.000059592 16 6 -0.000079068 0.000023850 -0.000045346 17 6 0.000017433 -0.000094522 0.000040082 18 1 0.000010833 -0.000000817 -0.000018086 19 1 0.000007988 0.000002234 -0.000010016 20 1 0.000018517 -0.000012437 0.000004115 21 1 0.000005937 -0.000000733 -0.000013061 22 8 0.000059595 0.000024585 -0.000012689 23 8 0.000031803 -0.000026663 -0.000008557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094522 RMS 0.000030640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087248 RMS 0.000013902 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -3.90D-07 DEPred=-6.91D-07 R= 5.65D-01 Trust test= 5.65D-01 RLast= 4.60D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 ITU= 0 Eigenvalues --- 0.00402 0.00605 0.01296 0.01391 0.02110 Eigenvalues --- 0.02198 0.02640 0.02649 0.03443 0.04042 Eigenvalues --- 0.04550 0.04734 0.04873 0.05074 0.05183 Eigenvalues --- 0.05305 0.05425 0.05820 0.06589 0.07043 Eigenvalues --- 0.07217 0.07842 0.07864 0.07948 0.08195 Eigenvalues --- 0.08654 0.08796 0.09264 0.10388 0.10435 Eigenvalues --- 0.11705 0.12175 0.12257 0.15407 0.15997 Eigenvalues --- 0.17009 0.17239 0.18501 0.20237 0.22623 Eigenvalues --- 0.25004 0.28032 0.28496 0.31514 0.32464 Eigenvalues --- 0.32765 0.33061 0.33255 0.33478 0.33964 Eigenvalues --- 0.34874 0.34938 0.35278 0.35280 0.35983 Eigenvalues --- 0.36387 0.36860 0.37510 0.38774 0.40501 Eigenvalues --- 0.41299 0.41553 0.52550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.76278685D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78381 0.25737 -0.07162 -0.00301 0.03346 Iteration 1 RMS(Cart)= 0.00018199 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R2 2.85540 -0.00003 -0.00005 -0.00002 -0.00007 2.85533 R3 2.94228 0.00002 0.00001 0.00005 0.00006 2.94234 R4 2.92809 -0.00009 -0.00044 -0.00005 -0.00049 2.92759 R5 2.05198 0.00000 0.00000 0.00000 0.00001 2.05199 R6 2.52937 0.00004 0.00005 0.00001 0.00007 2.52944 R7 2.05198 0.00000 0.00000 0.00000 0.00001 2.05199 R8 2.85542 -0.00004 -0.00006 -0.00002 -0.00009 2.85533 R9 2.06591 0.00001 0.00001 0.00000 0.00001 2.06592 R10 2.94229 0.00001 0.00000 0.00005 0.00005 2.94234 R11 2.92725 0.00007 0.00032 0.00004 0.00036 2.92760 R12 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07220 R13 2.06596 0.00000 0.00000 -0.00003 -0.00003 2.06593 R14 2.93979 0.00000 0.00001 -0.00002 -0.00001 2.93978 R15 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07220 R16 2.06596 0.00000 0.00000 -0.00003 -0.00003 2.06593 R17 2.07298 -0.00001 0.00000 -0.00003 -0.00003 2.07295 R18 2.07883 -0.00001 -0.00002 -0.00004 -0.00005 2.07877 R19 2.67196 0.00002 0.00003 -0.00003 0.00000 2.67196 R20 2.67196 0.00001 0.00003 -0.00003 0.00000 2.67196 R21 2.93557 0.00004 -0.00008 0.00011 0.00004 2.93561 R22 2.07281 0.00001 0.00000 0.00003 0.00003 2.07284 R23 2.69347 -0.00002 -0.00002 -0.00006 -0.00008 2.69339 R24 2.07281 0.00000 -0.00001 0.00003 0.00002 2.07284 R25 2.69349 -0.00004 -0.00004 -0.00006 -0.00010 2.69339 A1 1.96475 0.00001 -0.00002 0.00006 0.00004 1.96479 A2 1.93856 0.00001 -0.00001 -0.00001 -0.00002 1.93854 A3 1.91622 -0.00002 -0.00003 -0.00009 -0.00012 1.91610 A4 1.88959 -0.00001 -0.00002 -0.00002 -0.00004 1.88955 A5 1.89928 0.00001 0.00001 0.00007 0.00008 1.89936 A6 1.85154 0.00001 0.00007 -0.00001 0.00006 1.85160 A7 2.12146 0.00000 -0.00003 0.00002 -0.00001 2.12146 A8 1.99726 0.00001 0.00003 0.00000 0.00003 1.99729 A9 2.16446 -0.00001 -0.00001 -0.00002 -0.00003 2.16444 A10 2.16443 0.00000 0.00003 -0.00002 0.00001 2.16444 A11 1.99732 -0.00001 -0.00002 0.00000 -0.00003 1.99729 A12 2.12144 0.00000 0.00000 0.00002 0.00002 2.12146 A13 1.96472 0.00000 0.00001 0.00006 0.00007 1.96479 A14 1.88959 0.00000 -0.00002 -0.00002 -0.00004 1.88955 A15 1.89941 -0.00001 -0.00011 0.00005 -0.00005 1.89935 A16 1.93855 0.00000 0.00000 0.00000 0.00000 1.93855 A17 1.91606 0.00001 0.00011 -0.00007 0.00004 1.91610 A18 1.85162 -0.00001 0.00000 -0.00002 -0.00002 1.85160 A19 1.91189 0.00001 0.00001 0.00000 0.00001 1.91190 A20 1.90646 0.00000 -0.00001 0.00000 -0.00001 1.90645 A21 1.90894 -0.00001 -0.00002 -0.00001 -0.00002 1.90892 A22 1.86444 0.00000 0.00000 -0.00002 -0.00003 1.86441 A23 1.93450 0.00000 -0.00002 0.00000 -0.00002 1.93448 A24 1.93699 0.00001 0.00005 0.00002 0.00007 1.93706 A25 1.90890 0.00001 0.00002 0.00000 0.00002 1.90892 A26 1.91188 -0.00001 0.00002 0.00001 0.00003 1.91190 A27 1.90649 0.00000 -0.00004 0.00000 -0.00004 1.90645 A28 1.93447 0.00000 0.00001 0.00001 0.00001 1.93448 A29 1.93705 -0.00001 0.00000 0.00001 0.00001 1.93706 A30 1.86444 0.00000 -0.00001 -0.00002 -0.00003 1.86441 A31 1.91997 0.00001 0.00008 0.00011 0.00020 1.92017 A32 1.90003 0.00000 -0.00001 -0.00006 -0.00007 1.89995 A33 1.90002 0.00000 0.00000 -0.00006 -0.00007 1.89995 A34 1.92915 0.00000 -0.00009 0.00010 0.00001 1.92916 A35 1.92915 0.00001 -0.00009 0.00010 0.00001 1.92916 A36 1.88476 -0.00002 0.00010 -0.00019 -0.00008 1.88468 A37 1.91148 -0.00001 -0.00001 -0.00003 -0.00004 1.91145 A38 1.90782 0.00000 0.00004 -0.00004 0.00000 1.90781 A39 1.98511 0.00001 -0.00014 0.00004 -0.00010 1.98501 A40 1.95348 0.00000 0.00000 0.00005 0.00006 1.95354 A41 1.83129 0.00000 0.00005 -0.00008 -0.00003 1.83126 A42 1.87446 0.00000 0.00006 0.00006 0.00012 1.87458 A43 1.91140 0.00001 0.00006 -0.00002 0.00005 1.91145 A44 1.90789 -0.00001 -0.00002 -0.00005 -0.00007 1.90781 A45 1.98515 0.00000 -0.00017 0.00004 -0.00014 1.98501 A46 1.95346 0.00001 0.00002 0.00006 0.00008 1.95354 A47 1.83128 -0.00001 0.00006 -0.00008 -0.00002 1.83126 A48 1.87447 0.00001 0.00005 0.00006 0.00011 1.87458 A49 1.89766 0.00003 0.00006 0.00009 0.00016 1.89782 A50 1.89766 0.00001 0.00006 0.00009 0.00015 1.89782 D1 0.01467 0.00001 0.00017 0.00039 0.00057 0.01523 D2 -3.12543 0.00000 -0.00008 0.00003 -0.00005 -3.12548 D3 -2.13516 0.00001 0.00021 0.00038 0.00059 -2.13457 D4 1.00793 0.00000 -0.00004 0.00001 -0.00002 1.00790 D5 2.14297 0.00000 0.00013 0.00037 0.00050 2.14346 D6 -0.99713 -0.00001 -0.00012 0.00000 -0.00012 -0.99725 D7 -3.12040 0.00000 0.00011 -0.00006 0.00004 -3.12036 D8 1.03939 -0.00001 0.00007 -0.00007 0.00000 1.03938 D9 -0.99721 0.00000 0.00009 -0.00005 0.00004 -0.99717 D10 -0.95481 0.00000 0.00006 -0.00001 0.00006 -0.95475 D11 -3.07821 0.00000 0.00003 -0.00002 0.00001 -3.07820 D12 1.16838 0.00000 0.00005 0.00001 0.00006 1.16844 D13 1.08134 0.00002 0.00010 0.00005 0.00016 1.08150 D14 -1.04206 0.00001 0.00007 0.00004 0.00011 -1.04195 D15 -3.07866 0.00001 0.00009 0.00007 0.00016 -3.07849 D16 3.10397 0.00000 0.00000 0.00004 0.00004 3.10401 D17 -1.03325 0.00000 0.00006 0.00006 0.00012 -1.03313 D18 1.06149 0.00000 -0.00001 0.00013 0.00012 1.06160 D19 0.94646 0.00000 0.00003 -0.00002 0.00001 0.94647 D20 3.09243 0.00000 0.00009 0.00000 0.00009 3.09252 D21 -1.09602 0.00000 0.00002 0.00007 0.00009 -1.09593 D22 -1.08316 0.00000 0.00001 -0.00003 -0.00002 -1.08318 D23 1.06281 0.00001 0.00007 0.00000 0.00007 1.06288 D24 -3.12564 0.00001 0.00000 0.00007 0.00006 -3.12558 D25 3.14015 0.00000 0.00017 0.00036 0.00053 3.14069 D26 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 D27 0.00010 -0.00001 -0.00009 -0.00001 -0.00010 0.00000 D28 -3.14008 -0.00001 -0.00023 -0.00037 -0.00060 -3.14069 D29 3.12557 0.00000 -0.00005 -0.00005 -0.00010 3.12548 D30 -1.00782 0.00000 -0.00006 -0.00002 -0.00008 -1.00791 D31 0.99740 -0.00002 -0.00012 -0.00003 -0.00015 0.99724 D32 -0.01465 -0.00001 -0.00019 -0.00040 -0.00059 -0.01523 D33 2.13514 -0.00001 -0.00020 -0.00037 -0.00057 2.13457 D34 -2.14282 -0.00002 -0.00026 -0.00038 -0.00064 -2.14347 D35 3.07813 0.00000 0.00004 0.00003 0.00007 3.07820 D36 -1.16848 0.00000 0.00004 0.00000 0.00004 -1.16844 D37 0.95465 0.00000 0.00008 0.00002 0.00010 0.95475 D38 -1.03951 0.00000 0.00004 0.00009 0.00013 -1.03938 D39 0.99707 0.00000 0.00003 0.00006 0.00009 0.99717 D40 3.12020 0.00001 0.00007 0.00009 0.00016 3.12036 D41 1.04179 0.00001 0.00018 -0.00002 0.00016 1.04195 D42 3.07837 0.00001 0.00017 -0.00004 0.00013 3.07850 D43 -1.08169 0.00001 0.00021 -0.00002 0.00019 -1.08150 D44 -0.94651 0.00000 0.00001 0.00003 0.00004 -0.94647 D45 -3.09252 0.00001 0.00000 0.00000 0.00000 -3.09252 D46 1.09601 -0.00001 -0.00001 -0.00007 -0.00008 1.09593 D47 -3.10397 0.00000 0.00000 -0.00004 -0.00003 -3.10401 D48 1.03320 0.00000 -0.00001 -0.00006 -0.00007 1.03313 D49 -1.06145 -0.00001 -0.00002 -0.00013 -0.00015 -1.06160 D50 1.08322 0.00000 -0.00006 0.00002 -0.00004 1.08318 D51 -1.06279 0.00000 -0.00008 0.00000 -0.00008 -1.06288 D52 3.12574 -0.00001 -0.00009 -0.00008 -0.00016 3.12558 D53 0.00007 0.00001 -0.00006 -0.00001 -0.00007 0.00000 D54 2.10979 0.00001 -0.00002 0.00000 -0.00001 2.10978 D55 -2.10458 0.00000 -0.00002 -0.00001 -0.00004 -2.10462 D56 -2.10972 0.00000 -0.00005 -0.00001 -0.00006 -2.10978 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06881 0.00000 -0.00001 -0.00002 -0.00002 2.06879 D59 2.10468 0.00000 -0.00006 0.00000 -0.00006 2.10462 D60 -2.06879 0.00000 -0.00001 0.00002 0.00000 -2.06879 D61 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D62 2.43896 -0.00001 -0.00078 0.00019 -0.00058 2.43838 D63 -1.73356 0.00000 -0.00073 0.00035 -0.00038 -1.73394 D64 0.37869 0.00000 -0.00083 0.00041 -0.00042 0.37827 D65 -2.43897 0.00002 0.00078 -0.00019 0.00059 -2.43838 D66 1.73355 0.00000 0.00073 -0.00035 0.00038 1.73394 D67 -0.37869 0.00001 0.00083 -0.00041 0.00042 -0.37827 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11871 0.00001 -0.00003 0.00003 0.00000 -2.11871 D70 2.13710 0.00000 -0.00014 -0.00001 -0.00015 2.13695 D71 2.11870 0.00000 0.00004 -0.00003 0.00000 2.11871 D72 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D73 -2.02738 0.00000 -0.00010 -0.00005 -0.00014 -2.02753 D74 -2.13710 0.00000 0.00014 0.00001 0.00015 -2.13695 D75 2.02737 0.00001 0.00011 0.00005 0.00016 2.02753 D76 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D77 -1.86174 0.00002 -0.00045 0.00033 -0.00012 -1.86186 D78 0.22687 0.00000 -0.00050 0.00027 -0.00024 0.22664 D79 2.30804 0.00000 -0.00044 0.00031 -0.00013 2.30791 D80 1.86167 0.00001 0.00052 -0.00032 0.00019 1.86186 D81 -0.22686 0.00000 0.00049 -0.00027 0.00023 -0.22664 D82 -2.30800 -0.00001 0.00041 -0.00032 0.00009 -2.30791 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-9.370415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,12) 1.557 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5495 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3385 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0859 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(7,9) 1.557 -DE/DX = 0.0 ! ! R11 R(7,16) 1.549 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5557 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0966 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1001 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4139 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4139 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5534 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0969 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4253 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0969 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5718 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.0715 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7911 -DE/DX = 0.0 ! ! A4 A(3,1,12) 108.2654 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8206 -DE/DX = 0.0 ! ! A6 A(12,1,17) 106.0853 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.551 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4344 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0146 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0126 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4379 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5495 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5704 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2657 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8279 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0705 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7822 -DE/DX = 0.0 ! ! A18 A(9,7,16) 106.0898 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5434 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2318 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.3744 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8244 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8385 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9816 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.3718 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.5424 -DE/DX = 0.0 ! ! A27 A(1,12,14) 109.2338 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8369 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9847 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8248 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0063 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8635 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8633 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5322 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5319 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.9887 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5199 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3099 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7387 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9261 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9253 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.3987 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5152 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3138 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7407 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9247 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9248 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.3992 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.728 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7282 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8404 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.0739 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -122.3356 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.7501 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 122.783 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.1312 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.7857 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 59.5525 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.1359 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -54.7065 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.3683 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 66.9433 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 61.9563 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -59.7056 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -176.394 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 177.8443 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -59.2006 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 60.8188 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 54.2282 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 177.1832 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -62.7974 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -62.0606 -DE/DX = 0.0 ! ! D23 D(12,1,17,20) 60.8945 -DE/DX = 0.0 ! ! D24 D(12,1,17,22) -179.0861 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.9175 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0017 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0057 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.9135 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.0821 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.744 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 57.1466 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.8393 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 122.3346 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -122.7748 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.3637 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -66.9489 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 54.6975 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -59.5594 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.128 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.7744 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 59.69 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 176.3774 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) -61.9762 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -54.2312 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -177.1885 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 62.7968 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -177.8446 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 59.1981 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -60.8166 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 62.0638 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -60.8935 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) 179.0918 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.004 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.882 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.5837 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.8781 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0001 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.5342 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.5891 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.5329 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0014 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.742 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.3254 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.6974 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.7424 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.3253 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.6976 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -121.3932 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 122.4469 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.3927 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0006 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.1606 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.447 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.1596 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0003 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -106.67 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.9987 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.241 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.6656 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.9982 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.2389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642619 0.725997 -0.188900 2 1 0 -0.661696 -0.366545 -0.154839 3 6 0 -0.756369 1.351082 1.182043 4 1 0 -0.832064 0.743681 2.078944 5 6 0 -0.756511 2.689568 1.181979 6 1 0 -0.832247 3.297008 2.078849 7 6 0 -0.642856 3.314633 -0.188992 8 1 0 -0.662029 4.407169 -0.154930 9 6 0 0.666995 2.798222 -0.853700 10 1 0 0.737965 3.188248 -1.876099 11 1 0 1.527797 3.189819 -0.305174 12 6 0 0.667175 1.242550 -0.853594 13 1 0 0.738235 0.852431 -1.875952 14 1 0 1.528036 0.851170 -0.305005 15 6 0 -3.718777 2.020481 -0.042364 16 6 0 -1.805413 2.797172 -1.072278 17 6 0 -1.805490 1.243734 -1.072392 18 1 0 -4.778061 2.020560 -0.327443 19 1 0 -1.701969 3.206829 -2.084518 20 1 0 -1.702096 0.834238 -2.084708 21 1 0 -3.623979 2.020404 1.053611 22 8 0 -3.096992 0.876666 -0.593995 23 8 0 -3.096868 3.164305 -0.593838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093239 0.000000 3 C 1.511011 2.178636 0.000000 4 H 2.275812 2.500282 1.085862 0.000000 5 C 2.397476 3.337049 1.338487 2.143999 0.000000 6 H 3.433474 4.294190 2.143979 2.553327 1.085862 7 C 2.588636 3.681385 2.397531 3.433530 1.511021 8 H 3.681380 4.773714 3.337074 4.294211 2.178625 9 C 2.539914 3.502795 2.874792 3.881844 2.486396 10 H 3.288668 4.190267 3.867874 4.907470 3.440056 11 H 3.285521 4.179019 3.287884 4.151693 2.771270 12 C 1.556986 2.200759 2.486378 3.331121 2.874770 13 H 2.183778 2.531390 3.440032 4.256626 3.867852 14 H 2.177359 2.510041 2.771233 3.356313 3.287854 15 C 3.340645 3.880243 3.274619 3.803061 3.274403 16 C 2.534208 3.486959 2.876392 3.885155 2.488664 17 C 1.549476 2.177881 2.488906 3.335945 2.876279 18 H 4.335547 4.761568 4.347501 4.794999 4.347275 19 H 3.296986 4.192234 3.874065 4.915104 3.439688 20 H 2.174464 2.499741 3.439940 4.254544 3.873967 21 H 3.479631 3.991616 2.947487 3.236683 2.947310 22 O 2.492137 2.769314 2.976222 3.506021 3.452325 23 O 3.483197 4.311576 3.452459 4.258230 2.975933 6 7 8 9 10 6 H 0.000000 7 C 2.275804 0.000000 8 H 2.500241 1.093234 0.000000 9 C 3.331120 1.556993 2.200749 0.000000 10 H 4.256644 2.183798 2.531437 1.096566 0.000000 11 H 3.356318 2.177341 2.509951 1.093256 1.758307 12 C 3.881789 2.539962 3.502817 1.555672 2.199152 13 H 4.907425 3.288721 4.190324 2.199130 2.335817 14 H 4.151605 3.285556 4.178999 2.198514 2.924804 15 C 3.802778 3.340302 3.879775 4.527487 4.958711 16 C 3.335639 1.549031 2.177371 2.482051 2.695893 17 C 3.885030 2.533918 3.486626 2.928727 3.300946 18 H 4.794686 4.335172 4.761027 5.525427 5.847083 19 H 4.254195 2.174020 2.499120 2.700715 2.448890 20 H 4.914985 3.296678 4.191851 3.314394 3.396878 21 H 3.236449 3.479395 3.991287 4.759758 5.382715 22 O 4.258077 3.482886 4.311180 4.234079 4.657693 23 O 3.505621 2.491721 2.768716 3.790542 4.043601 11 12 13 14 15 11 H 0.000000 12 C 2.198475 0.000000 13 H 2.924745 1.096566 0.000000 14 H 2.338648 1.093257 1.758312 0.000000 15 C 5.381725 4.527675 4.958965 5.381943 0.000000 16 C 3.442805 2.928884 3.301220 3.935417 2.307582 17 C 3.935311 2.482326 2.696175 3.443165 2.307588 18 H 6.413386 5.525643 5.847386 6.413645 1.096975 19 H 3.687512 3.314575 3.397246 4.375925 3.105693 20 H 4.375810 2.701075 2.449311 3.688005 3.105695 21 H 5.454781 4.759884 5.382881 5.454925 1.100067 22 O 5.179070 3.790806 4.043880 4.634118 1.413940 23 O 4.633736 4.234222 4.657960 5.179166 1.413941 16 17 18 19 20 16 C 0.000000 17 C 1.553438 0.000000 18 H 3.161415 3.161422 0.000000 19 H 1.096882 2.211076 3.735892 0.000000 20 H 2.211062 1.096886 3.735893 2.372591 0.000000 21 H 2.903439 2.903448 1.799782 3.866469 3.866480 22 O 2.363319 1.425335 2.050741 3.097969 2.041999 23 O 1.425324 2.363317 2.050739 2.041979 3.097950 21 22 23 21 H 0.000000 22 O 2.073754 0.000000 23 O 2.073752 2.287640 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 0.731442 -1.294360 0.107708 2 1 0 0.712789 -2.386907 0.141810 3 6 0 0.630766 -0.669460 1.479757 4 1 0 0.563714 -1.276981 2.377263 5 6 0 0.630505 0.669027 1.479866 6 1 0 0.563304 1.276345 2.377498 7 6 0 0.730975 1.294277 0.107950 8 1 0 0.712032 2.386806 0.142333 9 6 0 2.034448 0.778067 -0.569333 10 1 0 2.095593 1.168230 -1.592315 11 1 0 2.900428 1.169672 -0.029023 12 6 0 2.034767 -0.777605 -0.569429 13 1 0 2.096071 -1.167587 -1.592469 14 1 0 2.900875 -1.168977 -0.029156 15 6 0 -2.343287 -0.000170 0.283851 16 6 0 -0.439938 0.776823 -0.764233 17 6 0 -0.439879 -0.776615 -0.764545 18 1 0 -3.405252 -0.000149 0.008925 19 1 0 -0.346225 1.186619 -1.777364 20 1 0 -0.346145 -1.185972 -1.777857 21 1 0 -2.238002 -0.000378 1.378868 22 8 0 -1.726710 -1.143859 -0.273853 23 8 0 -1.726787 1.143780 -0.273405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410875 1.1626402 1.0596789 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14845 -10.27117 -10.23802 -10.23783 Alpha occ. eigenvalues -- -10.19249 -10.19245 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18152 -1.07914 -0.98872 -0.86364 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74241 -0.63938 -0.61370 -0.59426 Alpha occ. eigenvalues -- -0.59262 -0.52814 -0.49878 -0.49680 -0.48263 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40961 -0.39963 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37731 -0.34887 -0.34465 Alpha occ. eigenvalues -- -0.32566 -0.30878 -0.30212 -0.26239 -0.25769 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01654 0.07617 0.09721 0.11680 0.12601 Alpha virt. eigenvalues -- 0.13929 0.14514 0.14536 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16476 0.18385 0.18533 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22338 0.22813 0.23740 0.23950 Alpha virt. eigenvalues -- 0.25612 0.28253 0.31531 0.34350 0.40990 Alpha virt. eigenvalues -- 0.41247 0.47667 0.50453 0.52353 0.53029 Alpha virt. eigenvalues -- 0.53933 0.55577 0.55953 0.58069 0.59381 Alpha virt. eigenvalues -- 0.60290 0.61362 0.63379 0.63717 0.65146 Alpha virt. eigenvalues -- 0.67809 0.68373 0.69697 0.72235 0.74459 Alpha virt. eigenvalues -- 0.78937 0.79157 0.80506 0.80640 0.81954 Alpha virt. eigenvalues -- 0.82979 0.83536 0.83967 0.84304 0.85231 Alpha virt. eigenvalues -- 0.87124 0.87788 0.88192 0.90553 0.91705 Alpha virt. eigenvalues -- 0.93044 0.93924 0.95278 0.95799 0.99805 Alpha virt. eigenvalues -- 1.04390 1.07443 1.09902 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20356 1.24452 1.25179 1.28704 Alpha virt. eigenvalues -- 1.36653 1.37517 1.43008 1.45293 1.46482 Alpha virt. eigenvalues -- 1.52165 1.52193 1.61259 1.61880 1.63152 Alpha virt. eigenvalues -- 1.63742 1.64342 1.68291 1.70686 1.71446 Alpha virt. eigenvalues -- 1.74739 1.77001 1.77653 1.79038 1.83580 Alpha virt. eigenvalues -- 1.86624 1.87973 1.89612 1.89944 1.92393 Alpha virt. eigenvalues -- 1.95560 1.96100 1.96223 1.97197 1.97358 Alpha virt. eigenvalues -- 2.00425 2.01754 2.04342 2.04709 2.06659 Alpha virt. eigenvalues -- 2.09433 2.11720 2.12007 2.17462 2.19237 Alpha virt. eigenvalues -- 2.21705 2.23101 2.24024 2.27507 2.29313 Alpha virt. eigenvalues -- 2.31991 2.34463 2.35500 2.35722 2.37543 Alpha virt. eigenvalues -- 2.40448 2.41222 2.44533 2.44855 2.47517 Alpha virt. eigenvalues -- 2.48837 2.48943 2.52982 2.55296 2.55306 Alpha virt. eigenvalues -- 2.58022 2.59797 2.60378 2.62419 2.63495 Alpha virt. eigenvalues -- 2.64547 2.66928 2.71447 2.72970 2.73641 Alpha virt. eigenvalues -- 2.76347 2.77593 2.78019 2.79171 2.80533 Alpha virt. eigenvalues -- 2.83732 2.83789 2.89848 2.91972 2.92611 Alpha virt. eigenvalues -- 2.94264 2.96849 3.01813 3.02581 3.09964 Alpha virt. eigenvalues -- 3.23782 3.24199 3.26777 3.28061 3.32418 Alpha virt. eigenvalues -- 3.36591 3.40759 3.42090 3.43591 3.43808 Alpha virt. eigenvalues -- 3.46303 3.54863 3.68314 4.06977 4.30830 Alpha virt. eigenvalues -- 4.32065 4.40423 4.46228 4.56291 4.61654 Alpha virt. eigenvalues -- 4.71130 4.78726 4.85249 5.18239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048896 0.379804 0.358986 -0.041201 -0.048445 0.005271 2 H 0.379804 0.639405 -0.036537 -0.006246 0.006468 -0.000142 3 C 0.358986 -0.036537 4.897271 0.378764 0.656933 -0.045778 4 H -0.041201 -0.006246 0.378764 0.624965 -0.045776 -0.007260 5 C -0.048445 0.006468 0.656933 -0.045776 4.897326 0.378766 6 H 0.005271 -0.000142 -0.045778 -0.007260 0.378766 0.624967 7 C 0.006704 0.000027 -0.048440 0.005270 0.358993 -0.041197 8 H 0.000028 0.000000 0.006468 -0.000142 -0.036538 -0.006248 9 C -0.045533 0.005418 -0.030023 -0.000058 -0.032236 0.002772 10 H 0.001110 -0.000165 0.001047 0.000019 0.005070 -0.000182 11 H 0.001555 -0.000139 0.002201 -0.000010 -0.004837 0.000563 12 C 0.328246 -0.035512 -0.032237 0.002772 -0.030030 -0.000058 13 H -0.035414 -0.002123 0.005069 -0.000182 0.001048 0.000019 14 H -0.025169 -0.003024 -0.004839 0.000564 0.002201 -0.000010 15 C 0.000202 -0.000353 0.000881 -0.000091 0.000884 -0.000091 16 C -0.049705 0.005616 -0.028177 0.000113 -0.028239 0.002050 17 C 0.340964 -0.036886 -0.028224 0.002049 -0.028191 0.000113 18 H -0.000424 -0.000004 0.000354 -0.000003 0.000354 -0.000003 19 H 0.002705 -0.000200 0.000918 0.000019 0.005936 -0.000182 20 H -0.063444 -0.004405 0.005929 -0.000182 0.000919 0.000019 21 H 0.002625 0.000095 0.001412 0.000339 0.001411 0.000339 22 O -0.050327 0.000290 0.005526 0.000161 -0.000904 -0.000026 23 O 0.000161 -0.000067 -0.000907 -0.000026 0.005528 0.000162 7 8 9 10 11 12 1 C 0.006704 0.000028 -0.045533 0.001110 0.001555 0.328246 2 H 0.000027 0.000000 0.005418 -0.000165 -0.000139 -0.035512 3 C -0.048440 0.006468 -0.030023 0.001047 0.002201 -0.032237 4 H 0.005270 -0.000142 -0.000058 0.000019 -0.000010 0.002772 5 C 0.358993 -0.036538 -0.032236 0.005070 -0.004837 -0.030030 6 H -0.041197 -0.006248 0.002772 -0.000182 0.000563 -0.000058 7 C 5.048872 0.379808 0.328244 -0.035417 -0.025164 -0.045518 8 H 0.379808 0.639429 -0.035506 -0.002121 -0.003028 0.005418 9 C 0.328244 -0.035506 5.002838 0.369316 0.375630 0.353432 10 H -0.035417 -0.002121 0.369316 0.641254 -0.037586 -0.032465 11 H -0.025164 -0.003028 0.375630 -0.037586 0.620822 -0.030839 12 C -0.045518 0.005418 0.353432 -0.032465 -0.030839 5.002788 13 H 0.001109 -0.000165 -0.032465 -0.010267 0.004504 0.369317 14 H 0.001553 -0.000139 -0.030838 0.004504 -0.011497 0.375636 15 C 0.000200 -0.000354 -0.000023 -0.000009 0.000002 -0.000023 16 C 0.340990 -0.036921 -0.034676 -0.006181 0.003677 -0.015518 17 C -0.049716 0.005624 -0.015526 0.001464 0.000255 -0.034669 18 H -0.000425 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.063482 -0.004416 -0.001058 0.006519 -0.000221 0.000628 20 H 0.002705 -0.000201 0.000630 -0.000434 0.000021 -0.001051 21 H 0.002627 0.000095 -0.000089 -0.000003 0.000001 -0.000089 22 O 0.000160 -0.000067 0.000232 0.000001 0.000002 0.002760 23 O -0.050361 0.000289 0.002764 0.000072 -0.000066 0.000232 13 14 15 16 17 18 1 C -0.035414 -0.025169 0.000202 -0.049705 0.340964 -0.000424 2 H -0.002123 -0.003024 -0.000353 0.005616 -0.036886 -0.000004 3 C 0.005069 -0.004839 0.000881 -0.028177 -0.028224 0.000354 4 H -0.000182 0.000564 -0.000091 0.000113 0.002049 -0.000003 5 C 0.001048 0.002201 0.000884 -0.028239 -0.028191 0.000354 6 H 0.000019 -0.000010 -0.000091 0.002050 0.000113 -0.000003 7 C 0.001109 0.001553 0.000200 0.340990 -0.049716 -0.000425 8 H -0.000165 -0.000139 -0.000354 -0.036921 0.005624 -0.000004 9 C -0.032465 -0.030838 -0.000023 -0.034676 -0.015526 0.000014 10 H -0.010267 0.004504 -0.000009 -0.006181 0.001464 0.000000 11 H 0.004504 -0.011497 0.000002 0.003677 0.000255 0.000000 12 C 0.369317 0.375636 -0.000023 -0.015518 -0.034669 0.000014 13 H 0.641257 -0.037589 -0.000009 0.001464 -0.006178 0.000000 14 H -0.037589 0.620823 0.000002 0.000255 0.003676 0.000000 15 C -0.000009 0.000002 4.519431 -0.057638 -0.057648 0.374318 16 C 0.001464 0.000255 -0.057638 4.845937 0.329732 0.003088 17 C -0.006178 0.003676 -0.057648 0.329732 4.846000 0.003089 18 H 0.000000 0.000000 0.374318 0.003088 0.003089 0.660604 19 H -0.000434 0.000021 0.006044 0.376258 -0.034692 0.000239 20 H 0.006512 -0.000221 0.006044 -0.034687 0.376227 0.000239 21 H -0.000003 0.000001 0.368776 0.001038 0.001038 -0.071453 22 O 0.000072 -0.000066 0.263911 -0.035055 0.238287 -0.033432 23 O 0.000001 0.000002 0.263913 0.238288 -0.035066 -0.033432 19 20 21 22 23 1 C 0.002705 -0.063444 0.002625 -0.050327 0.000161 2 H -0.000200 -0.004405 0.000095 0.000290 -0.000067 3 C 0.000918 0.005929 0.001412 0.005526 -0.000907 4 H 0.000019 -0.000182 0.000339 0.000161 -0.000026 5 C 0.005936 0.000919 0.001411 -0.000904 0.005528 6 H -0.000182 0.000019 0.000339 -0.000026 0.000162 7 C -0.063482 0.002705 0.002627 0.000160 -0.050361 8 H -0.004416 -0.000201 0.000095 -0.000067 0.000289 9 C -0.001058 0.000630 -0.000089 0.000232 0.002764 10 H 0.006519 -0.000434 -0.000003 0.000001 0.000072 11 H -0.000221 0.000021 0.000001 0.000002 -0.000066 12 C 0.000628 -0.001051 -0.000089 0.002760 0.000232 13 H -0.000434 0.006512 -0.000003 0.000072 0.000001 14 H 0.000021 -0.000221 0.000001 -0.000066 0.000002 15 C 0.006044 0.006044 0.368776 0.263911 0.263913 16 C 0.376258 -0.034687 0.001038 -0.035055 0.238288 17 C -0.034692 0.376227 0.001038 0.238287 -0.035066 18 H 0.000239 0.000239 -0.071453 -0.033432 -0.033432 19 H 0.658278 -0.006532 -0.000524 0.002284 -0.040458 20 H -0.006532 0.658254 -0.000524 -0.040456 0.002284 21 H -0.000524 -0.000524 0.704977 -0.049454 -0.049456 22 O 0.002284 -0.040456 -0.049454 8.269488 -0.049103 23 O -0.040458 0.002284 -0.049456 -0.049103 8.269543 Mulliken charges: 1 1 C -0.117595 2 H 0.088682 3 C -0.066599 4 H 0.086140 5 C -0.066642 6 H 0.086135 7 C -0.117542 8 H 0.088690 9 C -0.183260 10 H 0.094455 11 H 0.104153 12 C -0.183234 13 H 0.094457 14 H 0.104153 15 C 0.311631 16 C 0.178291 17 C 0.178277 18 H 0.096864 19 H 0.092350 20 H 0.092355 21 H 0.086818 22 O -0.524281 23 O -0.524297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028913 3 C 0.019541 5 C 0.019493 7 C -0.028852 9 C 0.015348 12 C 0.015376 15 C 0.495312 16 C 0.270641 17 C 0.270632 22 O -0.524281 23 O -0.524297 Electronic spatial extent (au): = 1342.6501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6827 Y= 0.0001 Z= 0.0847 Tot= 1.6849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8184 YY= -66.7486 ZZ= -62.2197 XY= -0.0002 XZ= -2.0050 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8895 YY= -1.8197 ZZ= 2.7092 XY= -0.0002 XZ= -2.0050 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2521 YYY= 0.0009 ZZZ= -1.3517 XYY= 6.8265 XXY= -0.0029 XXZ= 3.2476 XZZ= -5.0563 YZZ= -0.0001 YYZ= 1.5629 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7579 YYYY= -445.9166 ZZZZ= -350.4303 XXXY= 0.0057 XXXZ= -5.8948 YYYX= -0.0057 YYYZ= -0.0035 ZZZX= 2.2377 ZZZY= 0.0015 XXYY= -250.0927 XXZZ= -222.9431 YYZZ= -128.8304 XXYZ= -0.0030 YYXZ= 0.7146 ZZXY= -0.0018 N-N= 6.749890208733D+02 E-N=-2.515272603897D+03 KE= 4.960501953999D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|SB6014|0 9-Nov-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.6426192796,0.7259969188,- 0.1889002907|H,-0.6616957948,-0.3665447601,-0.154839092|C,-0.756368858 4,1.3510815803,1.1820428923|H,-0.8320639797,0.743681112,2.0789436322|C ,-0.7565108302,2.6895681718,1.1819790131|H,-0.8322474281,3.297007635,2 .0788494405|C,-0.6428560476,3.3146332833,-0.1889918937|H,-0.6620290461 ,4.4071687678,-0.1549302833|C,0.6669950057,2.7982216316,-0.8537001665| H,0.7379651719,3.1882481464,-1.8760993123|H,1.5277972636,3.1898187772, -0.3051741657|C,0.6671746327,1.2425499745,-0.8535943187|H,0.7382347415 ,0.852431129,-1.8759516487|H,1.5280360361,0.8511704189,-0.3050054897|C ,-3.7187768176,2.0204810324,-0.0423641399|C,-1.8054127476,2.7971717776 ,-1.0722778538|C,-1.8054899606,1.2437335939,-1.0723919776|H,-4.7780614 565,2.0205604741,-0.3274434044|H,-1.701968528,3.2068288608,-2.08451822 47|H,-1.7020963888,0.8342380523,-2.0847075957|H,-3.623979482,2.0204035 786,1.053611038|O,-3.0969920351,0.8766658309,-0.5939947957|O,-3.096868 0509,3.1643054129,-0.5938383631||Version=EM64W-G09RevD.01|State=1-A|HF =-500.602493|RMSD=7.280e-009|RMSF=3.064e-005|Dipole=0.661686,-0.000003 1,0.0396531|Quadrupole=-0.6325219,-1.3528976,1.9854195,-0.0003667,-1.5 160056,-0.0004602|PG=C01 [X(C9H12O2)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 37 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 15:46:39 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6426192796,0.7259969188,-0.1889002907 H,0,-0.6616957948,-0.3665447601,-0.154839092 C,0,-0.7563688584,1.3510815803,1.1820428923 H,0,-0.8320639797,0.743681112,2.0789436322 C,0,-0.7565108302,2.6895681718,1.1819790131 H,0,-0.8322474281,3.297007635,2.0788494405 C,0,-0.6428560476,3.3146332833,-0.1889918937 H,0,-0.6620290461,4.4071687678,-0.1549302833 C,0,0.6669950057,2.7982216316,-0.8537001665 H,0,0.7379651719,3.1882481464,-1.8760993123 H,0,1.5277972636,3.1898187772,-0.3051741657 C,0,0.6671746327,1.2425499745,-0.8535943187 H,0,0.7382347415,0.852431129,-1.8759516487 H,0,1.5280360361,0.8511704189,-0.3050054897 C,0,-3.7187768176,2.0204810324,-0.0423641399 C,0,-1.8054127476,2.7971717776,-1.0722778538 C,0,-1.8054899606,1.2437335939,-1.0723919776 H,0,-4.7780614565,2.0205604741,-0.3274434044 H,0,-1.701968528,3.2068288608,-2.0845182247 H,0,-1.7020963888,0.8342380523,-2.0847075957 H,0,-3.623979482,2.0204035786,1.053611038 O,0,-3.0969920351,0.8766658309,-0.5939947957 O,0,-3.0968680509,3.1643054129,-0.5938383631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.557 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5495 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3385 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.557 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.549 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5557 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4139 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4139 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5534 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0969 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4253 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4253 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5718 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.0715 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.7911 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 108.2654 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8206 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 106.0853 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.551 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4344 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 124.0146 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 124.0126 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4379 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.5495 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.5704 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.2657 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 108.8279 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0705 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.7822 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 106.0898 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.5434 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.2318 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.3744 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8244 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8385 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9816 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 109.3718 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.5424 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 109.2338 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.8369 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9847 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8248 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0063 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8635 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8633 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5322 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5319 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.9887 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 109.5199 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 109.3099 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 113.7387 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9261 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9253 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.3987 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5152 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.3138 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.7407 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9247 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9248 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.3992 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.728 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7282 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.8404 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.0739 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -122.3356 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 57.7501 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 122.783 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -57.1312 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -178.7857 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 59.5525 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -57.1359 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -54.7065 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -176.3683 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 66.9433 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 61.9563 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -59.7056 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -176.394 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 177.8443 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -59.2006 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 60.8188 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 54.2282 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) 177.1832 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -62.7974 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -62.0606 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,20) 60.8945 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,22) -179.0861 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 179.9175 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0017 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0057 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -179.9135 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.0821 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -57.744 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 57.1466 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.8393 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 122.3346 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -122.7748 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 176.3637 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -66.9489 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 54.6975 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -59.5594 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 57.128 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 178.7744 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) 59.69 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 176.3774 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) -61.9762 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -54.2312 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) -177.1885 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 62.7968 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -177.8446 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 59.1981 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -60.8166 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 62.0638 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -60.8935 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) 179.0918 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.004 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.882 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.5837 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -120.8781 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5342 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 120.5891 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.5329 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0014 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 139.742 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -99.3254 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 21.6974 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -139.7424 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 99.3253 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -21.6976 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -121.3932 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 122.4469 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 121.3927 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0006 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -116.1606 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -122.447 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 116.1596 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -106.67 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 12.9987 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 132.241 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 106.6656 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -12.9982 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -132.2389 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642619 0.725997 -0.188900 2 1 0 -0.661696 -0.366545 -0.154839 3 6 0 -0.756369 1.351082 1.182043 4 1 0 -0.832064 0.743681 2.078944 5 6 0 -0.756511 2.689568 1.181979 6 1 0 -0.832247 3.297008 2.078849 7 6 0 -0.642856 3.314633 -0.188992 8 1 0 -0.662029 4.407169 -0.154930 9 6 0 0.666995 2.798222 -0.853700 10 1 0 0.737965 3.188248 -1.876099 11 1 0 1.527797 3.189819 -0.305174 12 6 0 0.667175 1.242550 -0.853594 13 1 0 0.738235 0.852431 -1.875952 14 1 0 1.528036 0.851170 -0.305005 15 6 0 -3.718777 2.020481 -0.042364 16 6 0 -1.805413 2.797172 -1.072278 17 6 0 -1.805490 1.243734 -1.072392 18 1 0 -4.778061 2.020560 -0.327443 19 1 0 -1.701969 3.206829 -2.084518 20 1 0 -1.702096 0.834238 -2.084708 21 1 0 -3.623979 2.020404 1.053611 22 8 0 -3.096992 0.876666 -0.593995 23 8 0 -3.096868 3.164305 -0.593838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093239 0.000000 3 C 1.511011 2.178636 0.000000 4 H 2.275812 2.500282 1.085862 0.000000 5 C 2.397476 3.337049 1.338487 2.143999 0.000000 6 H 3.433474 4.294190 2.143979 2.553327 1.085862 7 C 2.588636 3.681385 2.397531 3.433530 1.511021 8 H 3.681380 4.773714 3.337074 4.294211 2.178625 9 C 2.539914 3.502795 2.874792 3.881844 2.486396 10 H 3.288668 4.190267 3.867874 4.907470 3.440056 11 H 3.285521 4.179019 3.287884 4.151693 2.771270 12 C 1.556986 2.200759 2.486378 3.331121 2.874770 13 H 2.183778 2.531390 3.440032 4.256626 3.867852 14 H 2.177359 2.510041 2.771233 3.356313 3.287854 15 C 3.340645 3.880243 3.274619 3.803061 3.274403 16 C 2.534208 3.486959 2.876392 3.885155 2.488664 17 C 1.549476 2.177881 2.488906 3.335945 2.876279 18 H 4.335547 4.761568 4.347501 4.794999 4.347275 19 H 3.296986 4.192234 3.874065 4.915104 3.439688 20 H 2.174464 2.499741 3.439940 4.254544 3.873967 21 H 3.479631 3.991616 2.947487 3.236683 2.947310 22 O 2.492137 2.769314 2.976222 3.506021 3.452325 23 O 3.483197 4.311576 3.452459 4.258230 2.975933 6 7 8 9 10 6 H 0.000000 7 C 2.275804 0.000000 8 H 2.500241 1.093234 0.000000 9 C 3.331120 1.556993 2.200749 0.000000 10 H 4.256644 2.183798 2.531437 1.096566 0.000000 11 H 3.356318 2.177341 2.509951 1.093256 1.758307 12 C 3.881789 2.539962 3.502817 1.555672 2.199152 13 H 4.907425 3.288721 4.190324 2.199130 2.335817 14 H 4.151605 3.285556 4.178999 2.198514 2.924804 15 C 3.802778 3.340302 3.879775 4.527487 4.958711 16 C 3.335639 1.549031 2.177371 2.482051 2.695893 17 C 3.885030 2.533918 3.486626 2.928727 3.300946 18 H 4.794686 4.335172 4.761027 5.525427 5.847083 19 H 4.254195 2.174020 2.499120 2.700715 2.448890 20 H 4.914985 3.296678 4.191851 3.314394 3.396878 21 H 3.236449 3.479395 3.991287 4.759758 5.382715 22 O 4.258077 3.482886 4.311180 4.234079 4.657693 23 O 3.505621 2.491721 2.768716 3.790542 4.043601 11 12 13 14 15 11 H 0.000000 12 C 2.198475 0.000000 13 H 2.924745 1.096566 0.000000 14 H 2.338648 1.093257 1.758312 0.000000 15 C 5.381725 4.527675 4.958965 5.381943 0.000000 16 C 3.442805 2.928884 3.301220 3.935417 2.307582 17 C 3.935311 2.482326 2.696175 3.443165 2.307588 18 H 6.413386 5.525643 5.847386 6.413645 1.096975 19 H 3.687512 3.314575 3.397246 4.375925 3.105693 20 H 4.375810 2.701075 2.449311 3.688005 3.105695 21 H 5.454781 4.759884 5.382881 5.454925 1.100067 22 O 5.179070 3.790806 4.043880 4.634118 1.413940 23 O 4.633736 4.234222 4.657960 5.179166 1.413941 16 17 18 19 20 16 C 0.000000 17 C 1.553438 0.000000 18 H 3.161415 3.161422 0.000000 19 H 1.096882 2.211076 3.735892 0.000000 20 H 2.211062 1.096886 3.735893 2.372591 0.000000 21 H 2.903439 2.903448 1.799782 3.866469 3.866480 22 O 2.363319 1.425335 2.050741 3.097969 2.041999 23 O 1.425324 2.363317 2.050739 2.041979 3.097950 21 22 23 21 H 0.000000 22 O 2.073754 0.000000 23 O 2.073752 2.287640 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 0.731442 -1.294360 0.107708 2 1 0 0.712789 -2.386907 0.141810 3 6 0 0.630766 -0.669460 1.479757 4 1 0 0.563714 -1.276981 2.377263 5 6 0 0.630505 0.669027 1.479866 6 1 0 0.563304 1.276345 2.377498 7 6 0 0.730975 1.294277 0.107950 8 1 0 0.712032 2.386806 0.142333 9 6 0 2.034448 0.778067 -0.569333 10 1 0 2.095593 1.168230 -1.592315 11 1 0 2.900428 1.169672 -0.029023 12 6 0 2.034767 -0.777605 -0.569429 13 1 0 2.096071 -1.167587 -1.592469 14 1 0 2.900875 -1.168977 -0.029156 15 6 0 -2.343287 -0.000170 0.283851 16 6 0 -0.439938 0.776823 -0.764233 17 6 0 -0.439879 -0.776615 -0.764545 18 1 0 -3.405252 -0.000149 0.008925 19 1 0 -0.346225 1.186619 -1.777364 20 1 0 -0.346145 -1.185972 -1.777857 21 1 0 -2.238002 -0.000378 1.378868 22 8 0 -1.726710 -1.143859 -0.273853 23 8 0 -1.726787 1.143780 -0.273405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410875 1.1626402 1.0596789 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9890208733 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_MOSircTS_ENDO.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=329173426. 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) = -500.602492960 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.86D-13 9.57D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.40D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14845 -10.27117 -10.23802 -10.23783 Alpha occ. eigenvalues -- -10.19249 -10.19245 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18152 -1.07914 -0.98872 -0.86364 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74241 -0.63938 -0.61370 -0.59426 Alpha occ. eigenvalues -- -0.59262 -0.52814 -0.49878 -0.49680 -0.48263 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40961 -0.39963 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37731 -0.34887 -0.34465 Alpha occ. eigenvalues -- -0.32566 -0.30878 -0.30212 -0.26239 -0.25769 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01654 0.07617 0.09721 0.11680 0.12601 Alpha virt. eigenvalues -- 0.13929 0.14514 0.14536 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16476 0.18385 0.18533 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22338 0.22813 0.23740 0.23950 Alpha virt. eigenvalues -- 0.25612 0.28253 0.31531 0.34350 0.40990 Alpha virt. eigenvalues -- 0.41247 0.47667 0.50453 0.52353 0.53029 Alpha virt. eigenvalues -- 0.53933 0.55577 0.55953 0.58069 0.59381 Alpha virt. eigenvalues -- 0.60290 0.61362 0.63379 0.63717 0.65146 Alpha virt. eigenvalues -- 0.67809 0.68373 0.69697 0.72235 0.74459 Alpha virt. eigenvalues -- 0.78937 0.79157 0.80506 0.80640 0.81954 Alpha virt. eigenvalues -- 0.82979 0.83536 0.83967 0.84304 0.85231 Alpha virt. eigenvalues -- 0.87124 0.87788 0.88192 0.90553 0.91705 Alpha virt. eigenvalues -- 0.93044 0.93924 0.95278 0.95799 0.99805 Alpha virt. eigenvalues -- 1.04390 1.07443 1.09902 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20356 1.24452 1.25179 1.28704 Alpha virt. eigenvalues -- 1.36653 1.37517 1.43008 1.45293 1.46482 Alpha virt. eigenvalues -- 1.52165 1.52193 1.61259 1.61880 1.63152 Alpha virt. eigenvalues -- 1.63742 1.64342 1.68291 1.70686 1.71446 Alpha virt. eigenvalues -- 1.74739 1.77001 1.77653 1.79038 1.83580 Alpha virt. eigenvalues -- 1.86624 1.87973 1.89612 1.89944 1.92393 Alpha virt. eigenvalues -- 1.95560 1.96100 1.96223 1.97197 1.97358 Alpha virt. eigenvalues -- 2.00425 2.01754 2.04342 2.04709 2.06659 Alpha virt. eigenvalues -- 2.09433 2.11720 2.12007 2.17462 2.19237 Alpha virt. eigenvalues -- 2.21705 2.23101 2.24024 2.27507 2.29313 Alpha virt. eigenvalues -- 2.31991 2.34463 2.35500 2.35722 2.37543 Alpha virt. eigenvalues -- 2.40448 2.41222 2.44533 2.44855 2.47517 Alpha virt. eigenvalues -- 2.48837 2.48943 2.52982 2.55296 2.55306 Alpha virt. eigenvalues -- 2.58022 2.59797 2.60378 2.62419 2.63495 Alpha virt. eigenvalues -- 2.64547 2.66928 2.71447 2.72970 2.73641 Alpha virt. eigenvalues -- 2.76347 2.77593 2.78019 2.79171 2.80533 Alpha virt. eigenvalues -- 2.83732 2.83789 2.89848 2.91972 2.92611 Alpha virt. eigenvalues -- 2.94264 2.96849 3.01813 3.02581 3.09964 Alpha virt. eigenvalues -- 3.23782 3.24199 3.26777 3.28061 3.32418 Alpha virt. eigenvalues -- 3.36591 3.40759 3.42090 3.43591 3.43808 Alpha virt. eigenvalues -- 3.46303 3.54863 3.68314 4.06977 4.30830 Alpha virt. eigenvalues -- 4.32065 4.40423 4.46228 4.56291 4.61654 Alpha virt. eigenvalues -- 4.71130 4.78726 4.85249 5.18239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048896 0.379804 0.358986 -0.041201 -0.048445 0.005271 2 H 0.379804 0.639405 -0.036537 -0.006246 0.006468 -0.000142 3 C 0.358986 -0.036537 4.897272 0.378764 0.656933 -0.045779 4 H -0.041201 -0.006246 0.378764 0.624965 -0.045776 -0.007260 5 C -0.048445 0.006468 0.656933 -0.045776 4.897325 0.378766 6 H 0.005271 -0.000142 -0.045779 -0.007260 0.378766 0.624967 7 C 0.006704 0.000027 -0.048440 0.005270 0.358993 -0.041197 8 H 0.000028 0.000000 0.006468 -0.000142 -0.036538 -0.006248 9 C -0.045533 0.005418 -0.030023 -0.000058 -0.032236 0.002772 10 H 0.001110 -0.000165 0.001047 0.000019 0.005070 -0.000182 11 H 0.001555 -0.000139 0.002201 -0.000010 -0.004837 0.000563 12 C 0.328246 -0.035512 -0.032237 0.002772 -0.030030 -0.000058 13 H -0.035414 -0.002123 0.005069 -0.000182 0.001048 0.000019 14 H -0.025169 -0.003024 -0.004839 0.000564 0.002201 -0.000010 15 C 0.000202 -0.000353 0.000881 -0.000091 0.000884 -0.000091 16 C -0.049705 0.005616 -0.028177 0.000113 -0.028239 0.002050 17 C 0.340964 -0.036886 -0.028224 0.002049 -0.028191 0.000113 18 H -0.000424 -0.000004 0.000354 -0.000003 0.000354 -0.000003 19 H 0.002705 -0.000200 0.000918 0.000019 0.005936 -0.000182 20 H -0.063444 -0.004405 0.005929 -0.000182 0.000919 0.000019 21 H 0.002625 0.000095 0.001412 0.000339 0.001411 0.000339 22 O -0.050327 0.000290 0.005526 0.000161 -0.000904 -0.000026 23 O 0.000161 -0.000067 -0.000907 -0.000026 0.005528 0.000162 7 8 9 10 11 12 1 C 0.006704 0.000028 -0.045533 0.001110 0.001555 0.328246 2 H 0.000027 0.000000 0.005418 -0.000165 -0.000139 -0.035512 3 C -0.048440 0.006468 -0.030023 0.001047 0.002201 -0.032237 4 H 0.005270 -0.000142 -0.000058 0.000019 -0.000010 0.002772 5 C 0.358993 -0.036538 -0.032236 0.005070 -0.004837 -0.030030 6 H -0.041197 -0.006248 0.002772 -0.000182 0.000563 -0.000058 7 C 5.048872 0.379808 0.328244 -0.035417 -0.025164 -0.045518 8 H 0.379808 0.639429 -0.035506 -0.002121 -0.003028 0.005418 9 C 0.328244 -0.035506 5.002838 0.369316 0.375630 0.353432 10 H -0.035417 -0.002121 0.369316 0.641254 -0.037586 -0.032465 11 H -0.025164 -0.003028 0.375630 -0.037586 0.620822 -0.030839 12 C -0.045518 0.005418 0.353432 -0.032465 -0.030839 5.002788 13 H 0.001109 -0.000165 -0.032465 -0.010267 0.004504 0.369317 14 H 0.001553 -0.000139 -0.030838 0.004504 -0.011497 0.375636 15 C 0.000200 -0.000354 -0.000023 -0.000009 0.000002 -0.000023 16 C 0.340990 -0.036921 -0.034676 -0.006181 0.003677 -0.015518 17 C -0.049716 0.005624 -0.015526 0.001464 0.000255 -0.034669 18 H -0.000425 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.063482 -0.004416 -0.001058 0.006519 -0.000221 0.000628 20 H 0.002705 -0.000201 0.000630 -0.000434 0.000021 -0.001051 21 H 0.002627 0.000095 -0.000089 -0.000003 0.000001 -0.000089 22 O 0.000160 -0.000067 0.000232 0.000001 0.000002 0.002760 23 O -0.050361 0.000289 0.002764 0.000072 -0.000066 0.000232 13 14 15 16 17 18 1 C -0.035414 -0.025169 0.000202 -0.049705 0.340964 -0.000424 2 H -0.002123 -0.003024 -0.000353 0.005616 -0.036886 -0.000004 3 C 0.005069 -0.004839 0.000881 -0.028177 -0.028224 0.000354 4 H -0.000182 0.000564 -0.000091 0.000113 0.002049 -0.000003 5 C 0.001048 0.002201 0.000884 -0.028239 -0.028191 0.000354 6 H 0.000019 -0.000010 -0.000091 0.002050 0.000113 -0.000003 7 C 0.001109 0.001553 0.000200 0.340990 -0.049716 -0.000425 8 H -0.000165 -0.000139 -0.000354 -0.036921 0.005624 -0.000004 9 C -0.032465 -0.030838 -0.000023 -0.034676 -0.015526 0.000014 10 H -0.010267 0.004504 -0.000009 -0.006181 0.001464 0.000000 11 H 0.004504 -0.011497 0.000002 0.003677 0.000255 0.000000 12 C 0.369317 0.375636 -0.000023 -0.015518 -0.034669 0.000014 13 H 0.641257 -0.037589 -0.000009 0.001464 -0.006178 0.000000 14 H -0.037589 0.620823 0.000002 0.000255 0.003676 0.000000 15 C -0.000009 0.000002 4.519432 -0.057638 -0.057648 0.374318 16 C 0.001464 0.000255 -0.057638 4.845937 0.329732 0.003088 17 C -0.006178 0.003676 -0.057648 0.329732 4.846001 0.003089 18 H 0.000000 0.000000 0.374318 0.003088 0.003089 0.660604 19 H -0.000434 0.000021 0.006044 0.376258 -0.034692 0.000239 20 H 0.006512 -0.000221 0.006044 -0.034687 0.376227 0.000239 21 H -0.000003 0.000001 0.368776 0.001038 0.001038 -0.071453 22 O 0.000072 -0.000066 0.263911 -0.035055 0.238287 -0.033432 23 O 0.000001 0.000002 0.263913 0.238288 -0.035066 -0.033432 19 20 21 22 23 1 C 0.002705 -0.063444 0.002625 -0.050327 0.000161 2 H -0.000200 -0.004405 0.000095 0.000290 -0.000067 3 C 0.000918 0.005929 0.001412 0.005526 -0.000907 4 H 0.000019 -0.000182 0.000339 0.000161 -0.000026 5 C 0.005936 0.000919 0.001411 -0.000904 0.005528 6 H -0.000182 0.000019 0.000339 -0.000026 0.000162 7 C -0.063482 0.002705 0.002627 0.000160 -0.050361 8 H -0.004416 -0.000201 0.000095 -0.000067 0.000289 9 C -0.001058 0.000630 -0.000089 0.000232 0.002764 10 H 0.006519 -0.000434 -0.000003 0.000001 0.000072 11 H -0.000221 0.000021 0.000001 0.000002 -0.000066 12 C 0.000628 -0.001051 -0.000089 0.002760 0.000232 13 H -0.000434 0.006512 -0.000003 0.000072 0.000001 14 H 0.000021 -0.000221 0.000001 -0.000066 0.000002 15 C 0.006044 0.006044 0.368776 0.263911 0.263913 16 C 0.376258 -0.034687 0.001038 -0.035055 0.238288 17 C -0.034692 0.376227 0.001038 0.238287 -0.035066 18 H 0.000239 0.000239 -0.071453 -0.033432 -0.033432 19 H 0.658278 -0.006532 -0.000524 0.002284 -0.040458 20 H -0.006532 0.658254 -0.000524 -0.040456 0.002284 21 H -0.000524 -0.000524 0.704977 -0.049454 -0.049456 22 O 0.002284 -0.040456 -0.049454 8.269488 -0.049103 23 O -0.040458 0.002284 -0.049456 -0.049103 8.269543 Mulliken charges: 1 1 C -0.117595 2 H 0.088682 3 C -0.066599 4 H 0.086140 5 C -0.066641 6 H 0.086135 7 C -0.117542 8 H 0.088690 9 C -0.183260 10 H 0.094455 11 H 0.104153 12 C -0.183235 13 H 0.094457 14 H 0.104153 15 C 0.311630 16 C 0.178291 17 C 0.178276 18 H 0.096864 19 H 0.092350 20 H 0.092355 21 H 0.086818 22 O -0.524281 23 O -0.524297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028913 3 C 0.019541 5 C 0.019494 7 C -0.028852 9 C 0.015348 12 C 0.015375 15 C 0.495312 16 C 0.270641 17 C 0.270631 22 O -0.524281 23 O -0.524297 APT charges: 1 1 C 0.047032 2 H -0.040712 3 C -0.037401 4 H 0.013525 5 C -0.037401 6 H 0.013514 7 C 0.046998 8 H -0.040704 9 C 0.088339 10 H -0.041042 11 H -0.039199 12 C 0.088331 13 H -0.041046 14 H -0.039203 15 C 0.831952 16 C 0.431460 17 C 0.431495 18 H -0.077397 19 H -0.067980 20 H -0.067980 21 H -0.090036 22 O -0.686270 23 O -0.686273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006320 3 C -0.023877 5 C -0.023887 7 C 0.006293 9 C 0.008098 12 C 0.008082 15 C 0.664519 16 C 0.363479 17 C 0.363515 22 O -0.686270 23 O -0.686273 Electronic spatial extent (au): = 1342.6501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6827 Y= 0.0001 Z= 0.0847 Tot= 1.6849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8184 YY= -66.7486 ZZ= -62.2197 XY= -0.0002 XZ= -2.0050 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8895 YY= -1.8197 ZZ= 2.7092 XY= -0.0002 XZ= -2.0050 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2521 YYY= 0.0009 ZZZ= -1.3517 XYY= 6.8265 XXY= -0.0029 XXZ= 3.2476 XZZ= -5.0563 YZZ= -0.0001 YYZ= 1.5629 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7578 YYYY= -445.9166 ZZZZ= -350.4302 XXXY= 0.0057 XXXZ= -5.8948 YYYX= -0.0057 YYYZ= -0.0035 ZZZX= 2.2377 ZZZY= 0.0015 XXYY= -250.0927 XXZZ= -222.9431 YYZZ= -128.8304 XXYZ= -0.0030 YYXZ= 0.7146 ZZXY= -0.0018 N-N= 6.749890208733D+02 E-N=-2.515272605818D+03 KE= 4.960501955260D+02 Exact polarizability: 92.524 -0.003 88.033 -4.597 -0.001 85.803 Approx polarizability: 122.973 -0.007 143.888 -5.993 0.000 127.398 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 --- -6.3509 -0.0003 0.0004 0.0005 9.1421 9.6731 Low frequencies --- 81.6803 181.8122 221.3204 Diagonal vibrational polarizability: 11.7480328 3.6630123 7.3663125 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 -- 81.6801 181.8074 221.3200 Red. masses -- 4.7949 2.3117 1.8429 Frc consts -- 0.0188 0.0450 0.0532 IR Inten -- 0.0600 6.1343 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 2 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 3 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 4 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.05 0.09 0.04 5 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.02 0.07 -0.02 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 14 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 17 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 20 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 21 1 0.00 0.40 0.00 0.63 0.00 0.16 0.00 -0.07 0.00 22 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.04 -0.02 -0.05 23 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.04 4 5 6 A A A Frequencies -- 223.6105 340.7787 349.3545 Red. masses -- 4.2680 4.5496 2.4982 Frc consts -- 0.1257 0.3113 0.1796 IR Inten -- 5.9912 0.1450 0.9583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 1 -0.02 0.00 0.11 0.29 -0.06 0.03 -0.04 0.00 -0.08 3 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 4 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.04 5 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 6 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.04 7 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 6 -0.08 0.00 -0.03 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.20 0.00 -0.04 0.16 0.12 0.06 0.34 0.00 0.15 14 1 -0.02 0.00 -0.13 0.04 0.26 0.12 -0.05 0.00 0.35 15 6 0.01 0.00 -0.03 0.00 0.12 0.00 -0.08 0.00 0.01 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.20 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.26 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.0917 482.8869 567.6680 Red. masses -- 4.3938 3.6619 4.1675 Frc consts -- 0.4311 0.5031 0.7912 IR Inten -- 0.3871 1.3601 1.0368 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 3 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 4 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.30 0.03 -0.22 5 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.30 0.03 0.22 7 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 8 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.05 10 1 -0.04 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.05 13 1 0.04 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 14 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 22 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 23 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 640.7705 652.2368 734.3376 Red. masses -- 5.7629 4.1190 1.7784 Frc consts -- 1.3941 1.0324 0.5650 IR Inten -- 1.0351 0.0467 36.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 2 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.02 -0.03 0.01 3 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 4 1 0.22 -0.22 0.10 0.38 -0.09 0.10 0.65 0.03 0.05 5 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 6 1 0.22 0.22 0.10 -0.38 -0.09 -0.10 0.65 -0.03 0.05 7 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.02 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.11 -0.02 -0.12 -0.03 -0.02 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.10 0.07 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 -0.04 -0.03 -0.05 -0.11 -0.02 0.12 -0.03 0.02 -0.05 14 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.10 -0.07 -0.11 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.01 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.01 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.07 0.00 0.03 22 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 23 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 743.5921 788.7628 811.4266 Red. masses -- 6.5855 2.0816 4.8010 Frc consts -- 2.1454 0.7630 1.8624 IR Inten -- 4.7188 4.7117 6.4101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.05 -0.09 0.05 0.06 0.04 0.03 2 1 -0.12 0.06 -0.08 0.09 -0.09 0.10 -0.21 0.05 -0.10 3 6 0.08 0.00 -0.01 0.02 0.00 0.00 -0.05 -0.04 0.08 4 1 -0.40 -0.03 -0.06 -0.03 0.06 0.05 -0.18 0.04 0.13 5 6 0.08 0.00 -0.01 0.02 0.00 0.00 0.05 -0.04 -0.08 6 1 -0.40 0.03 -0.06 -0.03 -0.06 0.05 0.18 0.04 -0.13 7 6 -0.01 -0.05 -0.02 0.05 0.09 0.05 -0.06 0.04 -0.03 8 1 -0.12 -0.06 -0.08 0.09 0.09 0.10 0.21 0.05 0.10 9 6 -0.06 0.00 0.02 0.02 0.02 0.08 -0.17 -0.05 0.05 10 1 0.00 0.01 0.03 -0.32 -0.25 -0.05 -0.06 0.03 0.09 11 1 -0.09 -0.03 0.08 0.18 0.21 -0.32 -0.30 0.05 0.18 12 6 -0.06 0.00 0.02 0.02 -0.02 0.08 0.17 -0.05 -0.05 13 1 0.00 -0.01 0.03 -0.32 0.25 -0.05 0.06 0.03 -0.09 14 1 -0.09 0.03 0.08 0.18 -0.21 -0.32 0.30 0.05 -0.18 15 6 -0.14 0.00 0.12 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.07 -0.14 -0.03 -0.02 0.07 -0.14 0.03 0.20 -0.09 17 6 0.07 0.14 -0.03 -0.02 -0.07 -0.14 -0.03 0.20 0.09 18 1 -0.11 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 -0.01 0.02 -0.10 0.22 -0.09 0.06 0.23 -0.09 20 1 0.00 0.01 0.02 -0.11 -0.22 -0.09 -0.06 0.23 0.09 21 1 -0.39 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 0.05 0.38 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 23 8 0.05 -0.38 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 831.4392 857.4407 862.9585 Red. masses -- 2.2274 2.7227 2.1582 Frc consts -- 0.9072 1.1794 0.9469 IR Inten -- 0.2043 4.2588 9.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 2 1 0.06 0.12 -0.12 -0.05 -0.15 0.00 -0.46 -0.03 -0.01 3 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.01 4 1 0.03 -0.03 -0.13 0.12 0.30 0.31 -0.20 0.03 0.01 5 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.01 6 1 0.03 0.03 -0.13 -0.12 0.30 -0.32 -0.20 -0.03 0.01 7 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 8 1 0.06 -0.12 -0.12 0.06 -0.15 0.00 -0.46 0.03 -0.01 9 6 -0.02 -0.08 0.11 -0.03 0.05 0.01 0.10 0.14 0.00 10 1 -0.36 -0.35 -0.02 -0.08 0.14 0.05 -0.07 -0.05 -0.09 11 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.16 12 6 -0.02 0.08 0.11 0.03 0.05 -0.01 0.10 -0.14 0.00 13 1 -0.36 0.35 -0.02 0.08 0.14 -0.04 -0.07 0.05 -0.09 14 1 0.04 -0.24 -0.23 0.09 0.13 -0.06 0.11 -0.34 -0.16 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.07 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 17 6 0.00 0.07 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 1 0.06 -0.15 0.05 0.14 0.23 0.26 0.03 -0.17 0.00 20 1 0.06 0.15 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 21 1 0.06 0.00 -0.02 0.00 -0.01 0.00 0.06 0.00 -0.03 22 8 0.00 -0.03 -0.01 0.03 -0.01 0.02 0.02 -0.02 0.00 23 8 0.00 0.03 -0.01 -0.03 -0.01 -0.02 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 912.8972 956.8313 973.8590 Red. masses -- 2.3511 2.3618 1.3533 Frc consts -- 1.1544 1.2740 0.7562 IR Inten -- 12.0294 0.0165 1.0275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.01 -0.02 2 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.07 0.00 -0.05 3 6 0.00 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.04 4 1 -0.07 0.09 0.05 0.00 -0.04 0.17 -0.68 0.05 0.01 5 6 0.00 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.04 6 1 0.07 0.09 -0.05 0.00 0.04 0.17 0.68 0.05 -0.01 7 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.01 0.02 8 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.07 0.00 0.05 9 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.03 -0.01 0.01 10 1 -0.42 0.12 0.13 0.07 -0.30 -0.07 -0.04 -0.03 0.00 11 1 0.10 0.10 -0.16 0.00 0.00 -0.06 0.08 -0.02 -0.06 12 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.03 -0.01 -0.01 13 1 0.42 0.12 -0.13 0.07 0.30 -0.07 0.04 -0.03 0.00 14 1 -0.10 0.10 0.16 0.00 0.00 -0.06 -0.08 -0.02 0.06 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.03 0.00 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 23 8 -0.02 0.06 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 994.1795 997.6846 1000.4146 Red. masses -- 3.1088 4.9121 2.1525 Frc consts -- 1.8104 2.8808 1.2693 IR Inten -- 52.0740 9.8495 3.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 2 1 -0.18 0.05 -0.11 0.17 0.00 0.14 -0.32 -0.07 0.27 3 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.12 4 1 0.11 0.04 0.11 -0.07 0.04 0.00 -0.15 -0.17 -0.26 5 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.12 6 1 -0.11 0.04 -0.11 -0.07 -0.04 0.00 0.15 -0.17 0.26 7 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 8 1 0.18 0.05 0.11 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 -0.25 0.02 0.08 0.07 -0.17 -0.05 0.12 0.14 -0.01 11 1 0.14 0.00 -0.14 -0.01 0.11 -0.01 -0.21 0.14 0.17 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 0.25 0.02 -0.08 0.07 0.17 -0.05 -0.12 0.13 0.01 14 1 -0.14 0.00 0.14 -0.01 -0.11 -0.01 0.21 0.14 -0.17 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.21 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 0.00 0.00 -0.27 0.19 0.13 -0.12 0.04 -0.01 20 1 0.39 0.00 0.00 -0.27 -0.19 0.13 0.12 0.05 0.01 21 1 0.00 0.15 0.00 0.18 0.00 -0.18 0.00 0.02 0.00 22 8 0.05 -0.11 -0.04 0.05 0.14 0.01 0.02 -0.04 -0.01 23 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1032.5639 1047.1162 1051.9842 Red. masses -- 3.9027 2.6886 2.4083 Frc consts -- 2.4516 1.7369 1.5703 IR Inten -- 0.7475 7.1148 9.1990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.15 0.00 0.02 0.04 0.04 -0.12 2 1 -0.26 0.22 0.14 0.14 0.00 0.06 0.16 0.04 -0.12 3 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 4 1 -0.05 -0.18 0.02 0.13 0.02 0.02 0.04 -0.25 -0.10 5 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 6 1 0.05 -0.18 -0.02 0.13 -0.02 0.02 0.04 0.25 -0.10 7 6 0.10 0.21 -0.05 0.15 0.00 0.02 0.04 -0.04 -0.12 8 1 0.26 0.22 -0.14 0.15 0.00 0.06 0.16 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.02 10 1 0.05 0.01 0.04 -0.18 0.36 0.12 -0.05 0.05 -0.02 11 1 -0.24 0.00 0.15 0.06 -0.06 0.00 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 -0.05 0.01 -0.04 -0.17 -0.37 0.12 -0.05 -0.05 -0.02 14 1 0.24 0.00 -0.15 0.06 0.06 0.01 -0.21 -0.45 0.08 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.00 -0.07 0.00 0.13 0.00 -0.07 -0.05 0.00 0.01 22 8 0.04 0.05 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 23 8 -0.04 0.05 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1105.7129 1109.1976 1136.1729 Red. masses -- 6.1671 1.7868 2.6282 Frc consts -- 4.4424 1.2952 1.9990 IR Inten -- 17.7963 0.0117 155.8504 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 -0.02 -0.01 -0.11 -0.03 0.00 0.00 2 1 0.28 -0.01 0.13 -0.16 -0.02 -0.45 0.22 0.00 0.20 3 6 -0.03 -0.01 -0.03 0.01 0.04 0.01 0.01 0.00 0.00 4 1 0.03 0.02 0.00 -0.01 0.19 0.11 -0.02 -0.04 -0.02 5 6 0.03 -0.01 0.03 -0.01 0.04 -0.01 0.01 0.00 0.00 6 1 -0.03 0.02 0.00 0.01 0.19 -0.11 -0.02 0.04 -0.02 7 6 -0.06 -0.01 -0.02 0.02 -0.01 0.11 -0.03 0.00 0.00 8 1 -0.28 -0.01 -0.13 0.16 -0.02 0.45 0.22 0.00 0.20 9 6 0.00 -0.02 0.02 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 -0.05 -0.07 0.00 0.25 0.10 -0.05 0.03 -0.02 -0.02 11 1 -0.01 0.07 -0.03 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 6 0.00 -0.02 -0.02 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 0.06 -0.07 0.00 -0.26 0.10 0.05 0.03 0.02 -0.02 14 1 0.00 0.06 0.03 0.17 -0.13 -0.18 -0.07 -0.14 0.03 15 6 0.00 0.20 0.00 0.00 0.03 0.00 -0.07 0.00 0.23 16 6 0.35 0.03 -0.17 0.00 -0.03 -0.06 -0.09 0.05 0.02 17 6 -0.35 0.03 0.17 0.00 -0.03 0.06 -0.09 -0.05 0.02 18 1 0.00 -0.10 0.00 0.00 -0.08 0.00 0.10 0.00 -0.35 19 1 0.22 0.26 -0.08 0.00 -0.14 -0.10 0.00 -0.22 -0.09 20 1 -0.22 0.26 0.08 0.00 -0.14 0.10 0.00 0.22 -0.09 21 1 0.00 -0.31 0.00 0.00 0.03 0.00 -0.56 0.00 0.27 22 8 0.17 -0.07 -0.09 0.01 -0.01 -0.02 0.10 -0.05 -0.10 23 8 -0.17 -0.07 0.09 -0.01 -0.01 0.02 0.10 0.05 -0.10 31 32 33 A A A Frequencies -- 1147.7087 1169.8367 1190.6677 Red. masses -- 1.0388 1.3332 1.8331 Frc consts -- 0.8062 1.0750 1.5312 IR Inten -- 1.8074 12.8272 121.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 2 1 0.07 0.01 -0.30 -0.30 0.00 -0.17 0.29 0.01 0.17 3 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 4 1 -0.02 0.49 0.31 0.02 -0.10 -0.06 -0.03 0.09 0.04 5 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 6 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.09 0.04 7 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 8 1 0.07 -0.01 -0.30 -0.30 0.00 -0.17 0.29 -0.01 0.17 9 6 0.01 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 10 1 -0.08 0.13 0.04 -0.04 0.03 0.03 -0.04 0.06 0.01 11 1 -0.05 0.09 0.03 0.16 -0.24 -0.08 -0.13 0.18 0.06 12 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.02 13 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.04 -0.06 0.01 14 1 -0.05 -0.09 0.03 0.16 0.24 -0.08 -0.12 -0.18 0.06 15 6 0.00 0.00 0.02 0.12 0.00 0.06 0.14 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 0.02 0.00 -0.05 0.26 0.00 -0.44 0.23 0.00 -0.33 19 1 0.05 0.15 0.07 -0.03 0.19 0.10 -0.04 -0.36 -0.18 20 1 0.05 -0.15 0.07 -0.03 -0.19 0.10 -0.04 0.36 -0.18 21 1 -0.06 0.00 0.02 -0.39 0.00 0.12 -0.28 0.00 0.05 22 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.10 0.01 0.04 23 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.10 -0.01 0.04 34 35 36 A A A Frequencies -- 1205.5039 1216.9199 1254.3211 Red. masses -- 1.2526 1.0654 1.2577 Frc consts -- 1.0725 0.9296 1.1658 IR Inten -- 2.9640 0.1926 0.0894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 1 0.21 -0.04 -0.29 -0.01 0.00 -0.04 -0.41 0.00 -0.15 3 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.04 -0.23 -0.14 0.00 0.01 0.00 0.00 0.03 0.01 5 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.04 0.23 -0.14 0.00 0.01 0.00 0.00 0.03 -0.01 7 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 8 1 0.21 0.04 -0.29 0.01 0.00 0.04 0.41 0.00 0.15 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.07 -0.31 -0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.07 -0.31 0.08 14 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 18 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.02 -0.01 -0.01 -0.01 -0.09 -0.04 0.10 -0.16 -0.03 20 1 0.02 0.02 -0.01 0.01 -0.09 0.04 -0.10 -0.16 0.03 21 1 0.04 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1265.2243 1276.5552 1317.5565 Red. masses -- 1.6966 1.3511 1.3854 Frc consts -- 1.6001 1.2973 1.4170 IR Inten -- 1.7142 0.8589 0.3943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 2 1 -0.14 0.06 0.22 -0.40 0.02 0.25 -0.21 0.02 0.13 3 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 4 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 5 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 6 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 7 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 8 1 -0.14 -0.06 0.23 0.40 0.02 -0.25 0.21 0.02 -0.13 9 6 0.01 0.01 0.04 0.05 -0.01 -0.06 -0.02 0.03 0.01 10 1 -0.15 0.09 0.06 -0.17 0.41 0.08 0.14 -0.18 -0.06 11 1 0.26 -0.31 -0.14 0.11 -0.19 -0.03 0.02 -0.01 -0.01 12 6 0.01 -0.01 0.04 -0.05 -0.01 0.06 0.02 0.03 -0.01 13 1 -0.15 -0.10 0.06 0.17 0.41 -0.08 -0.14 -0.18 0.06 14 1 0.26 0.32 -0.14 -0.10 -0.18 0.02 -0.02 -0.01 0.01 15 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.05 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.05 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.23 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.55 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1334.6843 1348.0150 1350.7185 Red. masses -- 1.3331 1.2356 1.4633 Frc consts -- 1.3992 1.3229 1.5729 IR Inten -- 0.2610 1.9161 0.4045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.03 0.02 0.00 -0.04 0.02 -0.10 2 1 0.09 0.01 -0.24 0.24 0.01 -0.12 0.18 0.03 0.44 3 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 4 1 0.01 -0.25 -0.15 0.00 0.00 0.00 0.00 0.12 0.12 5 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 6 1 -0.01 -0.25 0.15 0.00 0.00 -0.01 0.00 0.12 -0.12 7 6 0.01 0.02 -0.01 -0.03 -0.02 0.00 0.04 0.02 0.10 8 1 -0.09 0.01 0.24 0.24 -0.01 -0.12 -0.18 0.03 -0.44 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.03 -0.02 10 1 -0.20 0.27 0.09 0.16 -0.16 -0.07 0.02 -0.01 -0.01 11 1 -0.21 0.33 0.12 0.20 -0.21 -0.12 -0.20 0.32 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.03 0.02 13 1 0.20 0.27 -0.09 0.16 0.16 -0.07 -0.02 -0.01 0.01 14 1 0.21 0.33 -0.12 0.20 0.21 -0.12 0.19 0.32 -0.11 15 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 -0.01 -0.03 0.02 -0.01 -0.05 0.02 -0.03 17 6 0.00 -0.03 0.01 -0.03 -0.02 -0.01 0.05 0.02 0.03 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.15 0.00 19 1 -0.10 0.18 0.06 0.50 -0.10 -0.01 0.21 -0.08 -0.05 20 1 0.10 0.18 -0.06 0.50 0.10 -0.01 -0.22 -0.08 0.05 21 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 22 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1360.9719 1368.0834 1406.9686 Red. masses -- 1.2708 1.4326 1.4882 Frc consts -- 1.3868 1.5798 1.7357 IR Inten -- 0.0260 2.4078 1.4042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 2 1 0.01 -0.02 -0.12 -0.40 0.00 -0.13 -0.01 0.03 -0.41 3 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.03 4 1 0.02 -0.31 -0.18 0.01 -0.02 -0.01 0.00 -0.02 -0.05 5 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 6 1 -0.02 -0.31 0.18 0.01 0.02 -0.01 0.00 0.02 -0.05 7 6 0.02 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 8 1 -0.01 -0.02 0.12 -0.40 0.00 -0.13 -0.01 -0.03 -0.41 9 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.01 0.05 -0.01 10 1 0.04 -0.03 -0.01 -0.07 0.09 0.04 0.16 -0.20 -0.09 11 1 0.06 -0.09 -0.04 -0.15 0.16 0.08 0.02 -0.07 0.02 12 6 0.02 0.01 -0.01 0.00 0.05 -0.01 -0.02 -0.05 -0.01 13 1 -0.04 -0.03 0.01 -0.07 -0.09 0.04 0.16 0.20 -0.09 14 1 -0.06 -0.09 0.04 -0.15 -0.16 0.08 0.02 0.07 0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.54 -0.02 0.02 0.34 -0.30 -0.16 -0.41 -0.18 -0.14 20 1 -0.54 -0.02 -0.02 0.34 0.30 -0.16 -0.41 0.18 -0.14 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 23 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1421.4729 1448.3102 1501.6464 Red. masses -- 1.6459 1.2822 1.0791 Frc consts -- 1.9595 1.5846 1.4336 IR Inten -- 0.7077 9.9313 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 2 1 0.01 0.04 -0.22 -0.04 0.00 -0.01 0.01 0.01 -0.01 3 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 -0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 5 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 8 1 -0.01 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 10 1 -0.07 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.23 -0.13 11 1 0.00 0.06 -0.05 -0.02 0.00 0.03 -0.13 -0.24 0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 13 1 0.07 0.19 -0.07 0.01 -0.02 0.01 0.43 -0.23 0.13 14 1 0.00 0.06 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.04 -0.03 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 19 1 0.34 0.18 0.10 -0.20 0.08 0.01 0.05 0.02 0.01 20 1 -0.34 0.17 -0.10 0.20 0.08 -0.01 -0.05 0.02 -0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 22 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1520.8524 1565.3648 1690.9470 Red. masses -- 1.0949 1.0959 5.7665 Frc consts -- 1.4920 1.5821 9.7145 IR Inten -- 3.4675 3.7239 1.2401 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 -0.06 0.00 2 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.00 0.00 0.01 -0.15 0.00 0.69 0.01 0.00 -0.04 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.02 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.02 21 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3002.1847 3037.2922 3042.6295 Red. masses -- 1.0614 1.0848 1.0683 Frc consts -- 5.6362 5.8964 5.8268 IR Inten -- 106.7538 2.8984 31.1450 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 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 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 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.04 10 1 0.00 0.00 0.00 0.01 0.08 -0.21 -0.03 -0.21 0.58 11 1 0.00 0.00 0.00 0.06 0.03 0.04 -0.20 -0.08 -0.14 12 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.04 13 1 0.00 0.00 0.00 -0.01 0.07 0.21 0.03 -0.21 -0.58 14 1 0.00 0.00 0.00 -0.06 0.03 -0.04 0.20 -0.08 0.14 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.01 0.02 18 1 0.35 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.03 -0.05 -0.25 0.61 -0.02 -0.08 0.21 20 1 0.00 -0.01 -0.03 0.05 -0.25 -0.61 0.02 -0.08 -0.21 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.9924 3056.5740 3062.3813 Red. masses -- 1.0820 1.0729 1.1026 Frc consts -- 5.9339 5.9056 6.0924 IR Inten -- 8.0517 96.9781 87.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 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 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.07 0.00 9 6 0.01 0.01 -0.02 0.02 0.02 -0.03 0.00 0.01 -0.01 10 1 -0.01 -0.12 0.32 -0.02 -0.18 0.49 0.00 -0.04 0.10 11 1 -0.11 -0.05 -0.08 -0.21 -0.09 -0.14 -0.05 -0.02 -0.04 12 6 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.00 -0.01 -0.01 13 1 -0.01 0.12 0.32 -0.02 0.18 0.49 0.00 0.04 0.10 14 1 -0.11 0.05 -0.08 -0.21 0.09 -0.14 -0.05 0.02 -0.04 15 6 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.07 0.00 -0.04 16 6 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 17 6 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 18 1 0.19 0.00 0.05 -0.29 0.00 -0.08 0.83 0.00 0.23 19 1 0.04 0.22 -0.53 -0.02 -0.11 0.27 -0.02 -0.10 0.23 20 1 0.04 -0.22 -0.53 -0.02 0.11 0.27 -0.02 0.09 0.23 21 1 0.01 0.00 0.11 -0.01 0.00 -0.13 0.02 0.00 0.30 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3092.7348 3096.5514 3097.9050 Red. masses -- 1.0975 1.0889 1.0885 Frc consts -- 6.1850 6.1519 6.1548 IR Inten -- 7.5136 59.1296 7.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 2 1 0.01 0.37 -0.01 0.01 0.60 -0.02 -0.01 -0.68 0.02 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 0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 8 1 -0.01 0.37 0.01 -0.01 0.60 0.02 -0.01 0.69 0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 10 1 0.02 0.09 -0.23 -0.01 -0.03 0.08 0.01 0.04 -0.11 11 1 -0.43 -0.19 -0.28 0.28 0.12 0.18 -0.02 -0.01 -0.01 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 13 1 -0.02 0.09 0.23 0.01 -0.03 -0.08 0.01 -0.04 -0.11 14 1 0.43 -0.19 0.28 -0.28 0.12 -0.18 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 19 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 0.04 -0.09 20 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3112.1199 3183.4156 3205.8374 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2831 6.4832 6.6749 IR Inten -- 43.5914 6.2449 23.9955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 1 0.00 0.00 0.00 0.04 0.39 -0.58 -0.04 -0.40 0.58 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 6 1 0.00 0.00 0.00 -0.04 0.39 0.58 -0.04 0.40 0.58 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.50 -0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.205701552.278331703.10196 X 0.99968 0.00000 -0.02535 Y 0.00000 1.00000 -0.00004 Z 0.02535 0.00004 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09796 0.05580 0.05086 Rotational constants (GHZ): 2.04109 1.16264 1.05968 Zero-point vibrational energy 523376.5 (Joules/Mol) 125.08999 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 261.58 318.43 321.73 490.30 (Kelvin) 502.64 587.15 694.77 816.75 921.92 938.42 1056.55 1069.86 1134.85 1167.46 1196.25 1233.66 1241.60 1313.45 1376.67 1401.16 1430.40 1435.44 1439.37 1485.63 1506.56 1513.57 1590.87 1595.89 1634.70 1651.29 1683.13 1713.10 1734.45 1750.87 1804.69 1820.37 1836.68 1895.67 1920.31 1939.49 1943.38 1958.13 1968.36 2024.31 2045.18 2083.79 2160.53 2188.16 2252.21 2432.89 4319.47 4369.98 4377.66 4389.69 4397.72 4406.08 4449.75 4455.24 4457.19 4477.64 4580.22 4612.48 Zero-point correction= 0.199344 (Hartree/Particle) Thermal correction to Energy= 0.207490 Thermal correction to Enthalpy= 0.208434 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403149 Sum of electronic and thermal Energies= -500.395003 Sum of electronic and thermal Enthalpies= -500.394059 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.202 33.929 88.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.340 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.310 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300958D-76 -76.521494 -176.197252 Total V=0 0.147910D+16 15.169998 34.930212 Vib (Bot) 0.745930D-90 -90.127302 -207.525782 Vib (Bot) 1 0.252068D+01 0.401518 0.924529 Vib (Bot) 2 0.110405D+01 0.042990 0.098988 Vib (Bot) 3 0.893250D+00 -0.049027 -0.112889 Vib (Bot) 4 0.883243D+00 -0.053920 -0.124155 Vib (Bot) 5 0.544616D+00 -0.263909 -0.607674 Vib (Bot) 6 0.528337D+00 -0.277089 -0.638021 Vib (Bot) 7 0.434154D+00 -0.362357 -0.834357 Vib (Bot) 8 0.345489D+00 -0.461566 -1.062795 Vib (Bot) 9 0.271743D+00 -0.565842 -1.302899 Vib (V=0) 0.366599D+02 1.564191 3.601682 Vib (V=0) 1 0.306979D+01 0.487109 1.121610 Vib (V=0) 2 0.171200D+01 0.233503 0.537660 Vib (V=0) 3 0.152367D+01 0.182890 0.421120 Vib (V=0) 4 0.151495D+01 0.180397 0.415380 Vib (V=0) 5 0.123933D+01 0.093186 0.214570 Vib (V=0) 6 0.122742D+01 0.088993 0.204914 Vib (V=0) 7 0.116219D+01 0.065275 0.150302 Vib (V=0) 8 0.110775D+01 0.044443 0.102333 Vib (V=0) 9 0.106907D+01 0.029007 0.066792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547303D+06 5.738228 13.212759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066611 0.000037334 0.000001294 2 1 -0.000018332 0.000002535 -0.000016021 3 6 -0.000033859 -0.000051699 -0.000049887 4 1 0.000021024 0.000000465 0.000004879 5 6 -0.000016902 0.000057307 -0.000027290 6 1 0.000017540 0.000001253 0.000004218 7 6 0.000054242 0.000024374 0.000092561 8 1 -0.000001991 0.000005419 -0.000003593 9 6 0.000024635 -0.000008028 0.000006467 10 1 0.000002396 -0.000000285 0.000002431 11 1 -0.000001702 0.000004374 -0.000002683 12 6 -0.000000852 0.000010927 -0.000010384 13 1 0.000004514 -0.000001352 0.000002643 14 1 -0.000001977 -0.000001337 -0.000000656 15 6 -0.000055151 0.000003264 0.000059574 16 6 -0.000079117 0.000023887 -0.000045351 17 6 0.000017488 -0.000094504 0.000040070 18 1 0.000010833 -0.000000827 -0.000018082 19 1 0.000007996 0.000002219 -0.000010001 20 1 0.000018515 -0.000012447 0.000004100 21 1 0.000005939 -0.000000750 -0.000013050 22 8 0.000059543 0.000024548 -0.000012673 23 8 0.000031826 -0.000026676 -0.000008564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094504 RMS 0.000030642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087238 RMS 0.000013901 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00159 0.00352 0.00475 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04032 0.04166 0.04275 Eigenvalues --- 0.04514 0.04920 0.05561 0.05920 0.06278 Eigenvalues --- 0.06713 0.06726 0.07705 0.07989 0.08394 Eigenvalues --- 0.08586 0.08730 0.09482 0.09744 0.10436 Eigenvalues --- 0.10697 0.11000 0.11075 0.11403 0.12301 Eigenvalues --- 0.17035 0.17321 0.19549 0.20255 0.22016 Eigenvalues --- 0.22876 0.23928 0.24502 0.24562 0.26970 Eigenvalues --- 0.27481 0.29650 0.30095 0.31375 0.32155 Eigenvalues --- 0.32835 0.32902 0.33247 0.33486 0.33878 Eigenvalues --- 0.33944 0.34002 0.34216 0.34841 0.35940 Eigenvalues --- 0.36034 0.39896 0.53164 Angle between quadratic step and forces= 62.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023687 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R2 2.85540 -0.00003 0.00000 -0.00014 -0.00014 2.85525 R3 2.94228 0.00002 0.00000 0.00011 0.00011 2.94239 R4 2.92809 -0.00009 0.00000 -0.00044 -0.00044 2.92765 R5 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R6 2.52937 0.00004 0.00000 0.00009 0.00009 2.52946 R7 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R8 2.85542 -0.00004 0.00000 -0.00016 -0.00016 2.85525 R9 2.06591 0.00001 0.00000 0.00001 0.00001 2.06592 R10 2.94229 0.00001 0.00000 0.00009 0.00009 2.94239 R11 2.92725 0.00007 0.00000 0.00040 0.00040 2.92765 R12 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R13 2.06596 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.93979 0.00000 0.00000 -0.00002 -0.00002 2.93978 R15 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R16 2.06596 0.00000 0.00000 -0.00001 -0.00001 2.06595 R17 2.07298 -0.00001 0.00000 -0.00002 -0.00002 2.07296 R18 2.07883 -0.00001 0.00000 -0.00005 -0.00005 2.07878 R19 2.67196 0.00002 0.00000 0.00005 0.00005 2.67201 R20 2.67196 0.00001 0.00000 0.00005 0.00005 2.67201 R21 2.93557 0.00004 0.00000 0.00019 0.00019 2.93576 R22 2.07281 0.00001 0.00000 0.00003 0.00003 2.07283 R23 2.69347 -0.00002 0.00000 -0.00014 -0.00014 2.69333 R24 2.07281 0.00000 0.00000 0.00002 0.00002 2.07283 R25 2.69349 -0.00004 0.00000 -0.00016 -0.00016 2.69333 A1 1.96475 0.00001 0.00000 0.00009 0.00009 1.96484 A2 1.93856 0.00001 0.00000 0.00002 0.00002 1.93858 A3 1.91622 -0.00002 0.00000 -0.00022 -0.00022 1.91600 A4 1.88959 -0.00001 0.00000 -0.00007 -0.00007 1.88951 A5 1.89928 0.00001 0.00000 0.00015 0.00015 1.89943 A6 1.85154 0.00001 0.00000 0.00004 0.00004 1.85158 A7 2.12146 0.00000 0.00000 0.00002 0.00002 2.12149 A8 1.99726 0.00001 0.00000 0.00005 0.00005 1.99730 A9 2.16446 -0.00001 0.00000 -0.00007 -0.00007 2.16440 A10 2.16443 0.00000 0.00000 -0.00003 -0.00003 2.16440 A11 1.99732 -0.00001 0.00000 -0.00001 -0.00001 1.99730 A12 2.12144 0.00000 0.00000 0.00005 0.00005 2.12149 A13 1.96472 0.00000 0.00000 0.00012 0.00012 1.96484 A14 1.88959 0.00000 0.00000 -0.00008 -0.00008 1.88951 A15 1.89941 -0.00001 0.00000 0.00002 0.00002 1.89943 A16 1.93855 0.00000 0.00000 0.00004 0.00004 1.93858 A17 1.91606 0.00001 0.00000 -0.00006 -0.00006 1.91600 A18 1.85162 -0.00001 0.00000 -0.00004 -0.00004 1.85158 A19 1.91189 0.00001 0.00000 0.00000 0.00000 1.91189 A20 1.90646 0.00000 0.00000 0.00000 0.00000 1.90645 A21 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A22 1.86444 0.00000 0.00000 -0.00003 -0.00003 1.86441 A23 1.93450 0.00000 0.00000 -0.00001 -0.00001 1.93448 A24 1.93699 0.00001 0.00000 0.00007 0.00007 1.93707 A25 1.90890 0.00001 0.00000 0.00002 0.00002 1.90892 A26 1.91188 -0.00001 0.00000 0.00001 0.00001 1.91189 A27 1.90649 0.00000 0.00000 -0.00004 -0.00004 1.90645 A28 1.93447 0.00000 0.00000 0.00002 0.00002 1.93448 A29 1.93705 -0.00001 0.00000 0.00002 0.00002 1.93707 A30 1.86444 0.00000 0.00000 -0.00003 -0.00003 1.86441 A31 1.91997 0.00001 0.00000 0.00019 0.00019 1.92016 A32 1.90003 0.00000 0.00000 -0.00005 -0.00005 1.89997 A33 1.90002 0.00000 0.00000 -0.00005 -0.00005 1.89997 A34 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A35 1.92915 0.00001 0.00000 0.00000 0.00000 1.92915 A36 1.88476 -0.00002 0.00000 -0.00009 -0.00009 1.88467 A37 1.91148 -0.00001 0.00000 -0.00007 -0.00007 1.91142 A38 1.90782 0.00000 0.00000 -0.00004 -0.00004 1.90778 A39 1.98511 0.00001 0.00000 -0.00005 -0.00005 1.98506 A40 1.95348 0.00000 0.00000 0.00005 0.00005 1.95353 A41 1.83129 0.00000 0.00000 -0.00004 -0.00004 1.83125 A42 1.87446 0.00000 0.00000 0.00015 0.00015 1.87461 A43 1.91140 0.00001 0.00000 0.00002 0.00002 1.91142 A44 1.90789 -0.00001 0.00000 -0.00010 -0.00010 1.90778 A45 1.98515 0.00000 0.00000 -0.00009 -0.00009 1.98506 A46 1.95346 0.00001 0.00000 0.00007 0.00007 1.95353 A47 1.83128 -0.00001 0.00000 -0.00003 -0.00003 1.83125 A48 1.87447 0.00001 0.00000 0.00014 0.00014 1.87461 A49 1.89766 0.00003 0.00000 0.00016 0.00016 1.89782 A50 1.89766 0.00001 0.00000 0.00016 0.00016 1.89782 D1 0.01467 0.00001 0.00000 0.00090 0.00090 0.01556 D2 -3.12543 0.00000 0.00000 0.00002 0.00002 -3.12540 D3 -2.13516 0.00001 0.00000 0.00087 0.00087 -2.13429 D4 1.00793 0.00000 0.00000 0.00000 0.00000 1.00793 D5 2.14297 0.00000 0.00000 0.00078 0.00078 2.14375 D6 -0.99713 -0.00001 0.00000 -0.00009 -0.00009 -0.99722 D7 -3.12040 0.00000 0.00000 -0.00003 -0.00003 -3.12043 D8 1.03939 -0.00001 0.00000 -0.00007 -0.00007 1.03932 D9 -0.99721 0.00000 0.00000 -0.00002 -0.00002 -0.99723 D10 -0.95481 0.00000 0.00000 0.00005 0.00005 -0.95476 D11 -3.07821 0.00000 0.00000 0.00000 0.00000 -3.07820 D12 1.16838 0.00000 0.00000 0.00006 0.00006 1.16844 D13 1.08134 0.00002 0.00000 0.00020 0.00020 1.08155 D14 -1.04206 0.00001 0.00000 0.00016 0.00016 -1.04190 D15 -3.07866 0.00001 0.00000 0.00022 0.00022 -3.07844 D16 3.10397 0.00000 0.00000 0.00003 0.00003 3.10400 D17 -1.03325 0.00000 0.00000 0.00007 0.00007 -1.03318 D18 1.06149 0.00000 0.00000 0.00012 0.00012 1.06160 D19 0.94646 0.00000 0.00000 -0.00004 -0.00004 0.94642 D20 3.09243 0.00000 0.00000 0.00000 0.00000 3.09243 D21 -1.09602 0.00000 0.00000 0.00005 0.00005 -1.09597 D22 -1.08316 0.00000 0.00000 -0.00004 -0.00004 -1.08320 D23 1.06281 0.00001 0.00000 -0.00001 -0.00001 1.06280 D24 -3.12564 0.00001 0.00000 0.00004 0.00004 -3.12560 D25 3.14015 0.00000 0.00000 0.00080 0.00080 3.14095 D26 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 D27 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D28 -3.14008 -0.00001 0.00000 -0.00087 -0.00087 -3.14095 D29 3.12557 0.00000 0.00000 -0.00017 -0.00017 3.12540 D30 -1.00782 0.00000 0.00000 -0.00010 -0.00010 -1.00793 D31 0.99740 -0.00002 0.00000 -0.00018 -0.00018 0.99722 D32 -0.01465 -0.00001 0.00000 -0.00091 -0.00091 -0.01556 D33 2.13514 -0.00001 0.00000 -0.00085 -0.00085 2.13429 D34 -2.14282 -0.00002 0.00000 -0.00093 -0.00093 -2.14375 D35 3.07813 0.00000 0.00000 0.00008 0.00008 3.07821 D36 -1.16848 0.00000 0.00000 0.00004 0.00004 -1.16844 D37 0.95465 0.00000 0.00000 0.00011 0.00011 0.95476 D38 -1.03951 0.00000 0.00000 0.00019 0.00019 -1.03931 D39 0.99707 0.00000 0.00000 0.00016 0.00016 0.99723 D40 3.12020 0.00001 0.00000 0.00023 0.00023 3.12043 D41 1.04179 0.00001 0.00000 0.00011 0.00011 1.04190 D42 3.07837 0.00001 0.00000 0.00008 0.00008 3.07844 D43 -1.08169 0.00001 0.00000 0.00015 0.00015 -1.08154 D44 -0.94651 0.00000 0.00000 0.00009 0.00009 -0.94642 D45 -3.09252 0.00001 0.00000 0.00009 0.00009 -3.09243 D46 1.09601 -0.00001 0.00000 -0.00004 -0.00004 1.09597 D47 -3.10397 0.00000 0.00000 -0.00003 -0.00003 -3.10400 D48 1.03320 0.00000 0.00000 -0.00002 -0.00002 1.03318 D49 -1.06145 -0.00001 0.00000 -0.00015 -0.00015 -1.06160 D50 1.08322 0.00000 0.00000 -0.00001 -0.00001 1.08320 D51 -1.06279 0.00000 0.00000 -0.00001 -0.00001 -1.06280 D52 3.12574 -0.00001 0.00000 -0.00014 -0.00014 3.12560 D53 0.00007 0.00001 0.00000 -0.00007 -0.00007 0.00000 D54 2.10979 0.00001 0.00000 -0.00003 -0.00003 2.10976 D55 -2.10458 0.00000 0.00000 -0.00005 -0.00005 -2.10464 D56 -2.10972 0.00000 0.00000 -0.00004 -0.00004 -2.10976 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 D59 2.10468 0.00000 0.00000 -0.00005 -0.00005 2.10463 D60 -2.06879 0.00000 0.00000 -0.00001 -0.00001 -2.06879 D61 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 2.43896 -0.00001 0.00000 -0.00050 -0.00050 2.43846 D63 -1.73356 0.00000 0.00000 -0.00030 -0.00030 -1.73385 D64 0.37869 0.00000 0.00000 -0.00036 -0.00036 0.37833 D65 -2.43897 0.00002 0.00000 0.00050 0.00050 -2.43846 D66 1.73355 0.00000 0.00000 0.00030 0.00030 1.73385 D67 -0.37869 0.00001 0.00000 0.00036 0.00036 -0.37833 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11871 0.00001 0.00000 0.00007 0.00007 -2.11864 D70 2.13710 0.00000 0.00000 -0.00012 -0.00012 2.13698 D71 2.11870 0.00000 0.00000 -0.00006 -0.00006 2.11864 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 -2.02738 0.00000 0.00000 -0.00017 -0.00017 -2.02756 D74 -2.13710 0.00000 0.00000 0.00012 0.00012 -2.13699 D75 2.02737 0.00001 0.00000 0.00019 0.00019 2.02756 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86174 0.00002 0.00000 -0.00006 -0.00006 -1.86181 D78 0.22687 0.00000 0.00000 -0.00020 -0.00020 0.22667 D79 2.30804 0.00000 0.00000 -0.00009 -0.00009 2.30795 D80 1.86167 0.00001 0.00000 0.00014 0.00014 1.86181 D81 -0.22686 0.00000 0.00000 0.00019 0.00019 -0.22667 D82 -2.30800 -0.00001 0.00000 0.00005 0.00005 -2.30795 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.170590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,12) 1.557 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5495 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3385 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0859 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(7,9) 1.557 -DE/DX = 0.0 ! ! R11 R(7,16) 1.549 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5557 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0966 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1001 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4139 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4139 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5534 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0969 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4253 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0969 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5718 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.0715 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7911 -DE/DX = 0.0 ! ! A4 A(3,1,12) 108.2654 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8206 -DE/DX = 0.0 ! ! A6 A(12,1,17) 106.0853 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.551 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4344 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0146 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0126 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4379 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5495 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5704 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2657 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8279 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0705 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7822 -DE/DX = 0.0 ! ! A18 A(9,7,16) 106.0898 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5434 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2318 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.3744 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8244 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8385 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9816 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.3718 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.5424 -DE/DX = 0.0 ! ! A27 A(1,12,14) 109.2338 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8369 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9847 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8248 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0063 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8635 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8633 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5322 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5319 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.9887 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5199 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3099 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7387 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9261 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9253 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.3987 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5152 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3138 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7407 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9247 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9248 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.3992 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.728 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7282 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8404 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.0739 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -122.3356 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.7501 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 122.783 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.1312 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.7857 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 59.5525 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.1359 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -54.7065 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.3683 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 66.9433 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 61.9563 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -59.7056 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -176.394 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 177.8443 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -59.2006 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 60.8188 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 54.2282 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 177.1832 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -62.7974 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -62.0606 -DE/DX = 0.0 ! ! D23 D(12,1,17,20) 60.8945 -DE/DX = 0.0 ! ! D24 D(12,1,17,22) -179.0861 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.9175 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0017 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0057 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.9135 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.0821 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.744 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 57.1466 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.8393 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 122.3346 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -122.7748 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.3637 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -66.9489 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 54.6975 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -59.5594 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.128 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.7744 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 59.69 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 176.3774 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) -61.9762 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -54.2312 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -177.1885 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 62.7968 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -177.8446 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 59.1981 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -60.8166 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 62.0638 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -60.8935 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) 179.0918 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.004 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.882 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.5837 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.8781 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0001 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.5342 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.5891 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.5329 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0014 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.742 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.3254 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.6974 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.7424 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.3253 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.6976 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -121.3932 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 122.4469 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.3927 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0006 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.1606 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.447 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.1596 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0003 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -106.67 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.9987 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.241 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.6656 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.9982 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.2389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d,p)|C9H12O2|SB6014|0 9-Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-0.6426192796,0.7259969188, -0.1889002907|H,-0.6616957948,-0.3665447601,-0.154839092|C,-0.75636885 84,1.3510815803,1.1820428923|H,-0.8320639797,0.743681112,2.0789436322| C,-0.7565108302,2.6895681718,1.1819790131|H,-0.8322474281,3.297007635, 2.0788494405|C,-0.6428560476,3.3146332833,-0.1889918937|H,-0.662029046 1,4.4071687678,-0.1549302833|C,0.6669950057,2.7982216316,-0.8537001665 |H,0.7379651719,3.1882481464,-1.8760993123|H,1.5277972636,3.1898187772 ,-0.3051741657|C,0.6671746327,1.2425499745,-0.8535943187|H,0.738234741 5,0.852431129,-1.8759516487|H,1.5280360361,0.8511704189,-0.3050054897| 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CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 12 minutes 49.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 15:59:29 2017.