Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4712. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60023 0.70369 1.45264 C 0.60024 -0.70428 1.45228 C 0.9904 -1.35675 0.29058 C 0.99078 1.35676 0.29142 H 0.13839 1.24884 2.27052 H 0.13854 -1.24988 2.26994 H 0.83645 -2.43022 0.18854 H 0.83628 2.43011 0.18948 C 2.0811 0.77142 -0.57399 H 2.01848 1.15737 -1.60825 H 3.05473 1.13688 -0.18226 C 2.081 -0.77114 -0.5744 H 3.05449 -1.13692 -0.18264 H 2.01851 -1.15658 -1.60885 C -2.40394 0.00019 0.32816 C -0.62251 0.69962 -0.95596 C -0.62235 -0.69973 -0.95559 H -3.44956 0.00012 -0.00413 H -0.29478 1.41434 -1.6864 H -0.29549 -1.41444 -1.68652 H -2.2374 0.00047 1.41332 O -1.74927 1.16431 -0.24424 O -1.74927 -1.16415 -0.24372 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1425 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.453 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0459 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.144 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8915 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0462 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1451 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8882 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1211 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.999 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.533 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5045 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 98.1293 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 95.2552 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1281 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.008 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.5191 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5158 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.1028 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 95.2289 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.0924 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6438 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8129 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3402 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4143 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2086 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8102 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6424 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.093 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2081 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4165 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3422 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3556 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0667 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0673 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7121 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7162 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4951 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.8467 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 87.8251 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 101.9208 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7672 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.2206 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5757 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8819 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8589 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 101.937 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7421 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 109.2117 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 111.5618 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 107.1302 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1309 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0201 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.1393 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1109 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0084 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0458 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4072 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.1015 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.5468 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -103.9445 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.0877 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.441 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.105 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.0529 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -155.5243 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 103.9297 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.7197 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 86.8299 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -158.3195 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.7248 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.7256 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.125 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 68.1166 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -171.3338 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -56.4832 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.2762 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -169.2518 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.6603 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 179.2969 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -47.2311 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 64.3603 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -63.9642 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 69.5079 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -178.9007 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 158.2954 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -86.8559 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6969 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.0778 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.7709 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.6763 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 56.4894 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 171.3381 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -68.1091 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.2377 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 169.2859 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.688 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -179.2556 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 47.2679 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -64.3299 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.0038 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -69.4726 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 178.9295 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0093 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -119.6404 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.9781 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.9591 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.3912 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0098 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 119.6628 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0131 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.3683 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -124.6638 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 108.2141 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -8.7628 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 124.669 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -108.2058 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 8.7684 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) -0.0224 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -103.6305 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 110.0119 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 103.5152 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0928 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -146.4504 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -110.025 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 146.367 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0094 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -108.3772 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 5.5339 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 159.2287 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 108.4061 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -5.549 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -159.1592 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600226 0.703690 1.452639 2 6 0 0.600241 -0.704282 1.452277 3 6 0 0.990404 -1.356751 0.290583 4 6 0 0.990780 1.356755 0.291422 5 1 0 0.138385 1.248844 2.270524 6 1 0 0.138537 -1.249884 2.269941 7 1 0 0.836450 -2.430218 0.188538 8 1 0 0.836279 2.430112 0.189479 9 6 0 2.081098 0.771420 -0.573991 10 1 0 2.018481 1.157369 -1.608248 11 1 0 3.054728 1.136879 -0.182262 12 6 0 2.081001 -0.771141 -0.574397 13 1 0 3.054493 -1.136919 -0.182638 14 1 0 2.018513 -1.156575 -1.608845 15 6 0 -2.403941 0.000187 0.328164 16 6 0 -0.622513 0.699615 -0.955955 17 6 0 -0.622351 -0.699729 -0.955592 18 1 0 -3.449558 0.000115 -0.004134 19 1 0 -0.294780 1.414336 -1.686398 20 1 0 -0.295490 -1.414439 -1.686519 21 1 0 -2.237399 0.000469 1.413319 22 8 0 -1.749270 1.164314 -0.244236 23 8 0 -1.749268 -1.164148 -0.243721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407972 0.000000 3 C 2.397505 1.388336 0.000000 4 C 1.388327 2.397494 2.713506 0.000000 5 H 1.086014 2.167381 3.381601 2.157560 0.000000 6 H 2.167393 1.086014 2.157535 3.381630 2.498728 7 H 3.387496 2.152135 1.089241 3.791513 4.284560 8 H 2.152168 3.387447 3.791346 1.089201 2.492629 9 C 2.510936 2.911425 2.542875 1.510083 3.477547 10 H 3.403866 3.852786 3.314106 2.169025 4.311380 11 H 2.980794 3.476507 3.271576 2.128991 3.812316 12 C 2.911477 2.510882 1.510143 2.542866 3.993454 13 H 3.476406 2.980516 2.129020 3.271399 4.495949 14 H 3.852896 3.403900 2.169079 3.314224 4.936641 15 C 3.283958 3.284055 3.655718 3.655921 3.434433 16 C 2.701191 3.043951 2.895514 2.142544 3.360176 17 C 3.043658 2.700479 2.141403 2.895922 3.844929 18 H 4.360958 4.360984 4.652011 4.652357 4.427949 19 H 3.340600 3.891129 3.638554 2.359608 3.983999 20 H 3.891412 3.340464 2.359191 3.639541 4.789521 21 H 2.923727 2.924105 3.677131 3.676861 2.817373 22 O 2.934568 3.448189 3.761331 2.798542 3.145537 23 O 3.447692 2.933953 2.797924 3.761541 3.963230 6 7 8 9 10 6 H 0.000000 7 H 2.492491 0.000000 8 H 4.284570 4.860330 0.000000 9 C 3.993390 3.518677 2.209914 0.000000 10 H 4.936538 4.182872 2.499860 1.105697 0.000000 11 H 4.496010 4.216922 2.594640 1.111291 1.762857 12 C 3.477444 2.209867 3.518645 1.542561 2.189043 13 H 3.811916 2.594245 4.216948 2.177708 2.892999 14 H 4.311380 2.500005 4.182818 2.189065 2.313944 15 C 3.434730 4.052962 4.052505 4.639424 4.964532 16 C 3.845276 3.637897 2.536674 2.731403 2.758600 17 C 3.359417 2.536085 3.637952 3.101376 3.293747 18 H 4.428131 4.930873 4.930595 5.613181 5.814797 19 H 4.789410 4.424439 2.414541 2.701034 2.328801 20 H 3.983596 2.414319 4.425025 3.415241 3.460460 21 H 2.818201 4.105713 4.104686 4.815930 5.346101 22 O 3.963995 4.449034 2.911257 3.864560 4.007059 23 O 3.144782 2.911309 4.448755 4.304324 4.631124 11 12 13 14 15 11 H 0.000000 12 C 2.177718 0.000000 13 H 2.273798 1.111285 0.000000 14 H 2.892890 1.105688 1.762869 0.000000 15 C 5.599078 4.639425 5.598967 4.964696 0.000000 16 C 3.783107 3.101241 4.182254 3.293437 2.304701 17 C 4.182353 2.731029 3.782562 2.758552 2.304772 18 H 6.605278 5.613120 6.605103 5.814880 1.097149 19 H 3.682202 3.414263 4.470775 3.459324 3.241425 20 H 4.471686 2.701547 3.682535 2.329622 3.241247 21 H 5.643041 4.816116 5.643124 5.346495 1.097861 22 O 4.804476 4.304180 5.326876 4.630861 1.453075 23 O 5.326995 3.864552 4.804227 4.007467 1.453040 16 17 18 19 20 16 C 0.000000 17 C 1.399344 0.000000 18 H 3.063894 3.064009 0.000000 19 H 1.073211 2.260675 3.844822 0.000000 20 H 2.260507 1.073267 3.844415 2.828775 0.000000 21 H 2.951291 2.951338 1.865074 3.921866 3.921986 22 O 1.411407 2.291425 2.074605 2.063464 3.292966 23 O 2.291390 1.411519 2.074583 3.293240 2.063439 21 22 23 21 H 0.000000 22 O 2.083337 0.000000 23 O 2.083359 2.328462 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 -0.600226 -0.703690 1.452639 2 6 0 -0.600241 0.704282 1.452277 3 6 0 -0.990404 1.356751 0.290583 4 6 0 -0.990780 -1.356755 0.291422 5 1 0 -0.138385 -1.248844 2.270524 6 1 0 -0.138537 1.249884 2.269941 7 1 0 -0.836450 2.430218 0.188538 8 1 0 -0.836279 -2.430112 0.189479 9 6 0 -2.081098 -0.771420 -0.573991 10 1 0 -2.018481 -1.157369 -1.608248 11 1 0 -3.054728 -1.136879 -0.182262 12 6 0 -2.081001 0.771141 -0.574397 13 1 0 -3.054493 1.136919 -0.182638 14 1 0 -2.018513 1.156575 -1.608845 15 6 0 2.403941 -0.000187 0.328164 16 6 0 0.622513 -0.699615 -0.955955 17 6 0 0.622351 0.699729 -0.955592 18 1 0 3.449558 -0.000115 -0.004134 19 1 0 0.294780 -1.414336 -1.686398 20 1 0 0.295490 1.414439 -1.686519 21 1 0 2.237399 -0.000469 1.413319 22 8 0 1.749270 -1.164314 -0.244236 23 8 0 1.749268 1.164148 -0.243721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533831 1.0814523 0.9942828 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6062590492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.485113293 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.74D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16388 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73395 -0.63859 -0.60826 -0.60506 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44310 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36044 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31943 -0.27336 -0.19885 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10109 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17748 0.18606 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30900 0.31328 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49766 0.50621 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56854 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60445 0.64147 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68823 0.70222 0.72661 0.74490 0.77439 Alpha virt. eigenvalues -- 0.77591 0.80106 0.81623 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86326 0.86489 0.88054 Alpha virt. eigenvalues -- 0.88424 0.89238 0.89327 0.90781 0.93825 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98253 1.02985 Alpha virt. eigenvalues -- 1.06453 1.08627 1.12202 1.14496 1.14724 Alpha virt. eigenvalues -- 1.19656 1.22463 1.23178 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37467 1.43126 1.44009 1.46362 Alpha virt. eigenvalues -- 1.47630 1.48046 1.54392 1.58074 1.63310 Alpha virt. eigenvalues -- 1.65289 1.65738 1.71051 1.72675 1.75631 Alpha virt. eigenvalues -- 1.76377 1.78708 1.85417 1.86718 1.89053 Alpha virt. eigenvalues -- 1.90423 1.93705 1.97111 1.98516 1.99432 Alpha virt. eigenvalues -- 2.01704 2.02783 2.02908 2.07056 2.09494 Alpha virt. eigenvalues -- 2.12025 2.15207 2.17237 2.19874 2.24162 Alpha virt. eigenvalues -- 2.24893 2.28816 2.29751 2.31931 2.32806 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41057 2.44799 2.45850 Alpha virt. eigenvalues -- 2.46222 2.51501 2.54840 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70087 2.73517 Alpha virt. eigenvalues -- 2.75549 2.83976 2.85335 2.86961 2.93932 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01599 4.11850 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28717 4.39003 4.42132 4.46472 Alpha virt. eigenvalues -- 4.52190 4.64573 4.89258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882474 0.551397 -0.040456 0.528056 0.368951 -0.050660 2 C 0.551397 4.882761 0.527904 -0.040480 -0.050679 0.368952 3 C -0.040456 0.527904 5.034285 -0.023543 0.005937 -0.050521 4 C 0.528056 -0.040480 -0.023543 5.034120 -0.050525 0.005937 5 H 0.368951 -0.050679 0.005937 -0.050525 0.612727 -0.007235 6 H -0.050660 0.368952 -0.050521 0.005937 -0.007235 0.612707 7 H 0.006845 -0.036890 0.361985 0.000279 -0.000140 -0.007365 8 H -0.036892 0.006846 0.000277 0.361989 -0.007364 -0.000140 9 C -0.024949 -0.029304 -0.038488 0.365940 0.005177 -0.000131 10 H 0.004048 0.000771 0.002018 -0.039161 -0.000175 0.000015 11 H -0.006288 0.002365 0.002075 -0.033040 -0.000024 0.000005 12 C -0.029300 -0.024933 0.365839 -0.038510 -0.000132 0.005177 13 H 0.002366 -0.006291 -0.033010 0.002070 0.000005 -0.000024 14 H 0.000771 0.004051 -0.039167 0.002021 0.000015 -0.000175 15 C -0.000114 -0.000110 0.000363 0.000363 -0.000236 -0.000234 16 C -0.021666 -0.036121 -0.012666 0.159025 0.000660 0.000524 17 C -0.036060 -0.021776 0.159193 -0.012635 0.000525 0.000655 18 H 0.000462 0.000462 -0.000134 -0.000134 -0.000005 -0.000005 19 H 0.000165 0.001387 0.002269 -0.034806 -0.000176 0.000013 20 H 0.001386 0.000174 -0.034877 0.002269 0.000013 -0.000176 21 H -0.000759 -0.000772 0.001405 0.001403 0.001131 0.001126 22 O 0.003094 0.002959 -0.000167 -0.032949 0.000092 -0.000045 23 O 0.002947 0.003107 -0.032986 -0.000166 -0.000046 0.000097 7 8 9 10 11 12 1 C 0.006845 -0.036892 -0.024949 0.004048 -0.006288 -0.029300 2 C -0.036890 0.006846 -0.029304 0.000771 0.002365 -0.024933 3 C 0.361985 0.000277 -0.038488 0.002018 0.002075 0.365839 4 C 0.000279 0.361989 0.365940 -0.039161 -0.033040 -0.038510 5 H -0.000140 -0.007364 0.005177 -0.000175 -0.000024 -0.000132 6 H -0.007365 -0.000140 -0.000131 0.000015 0.000005 0.005177 7 H 0.607340 -0.000003 0.005492 -0.000179 -0.000119 -0.051162 8 H -0.000003 0.607315 -0.051169 -0.001367 -0.000896 0.005493 9 C 0.005492 -0.051169 5.085971 0.359027 0.363287 0.334365 10 H -0.000179 -0.001367 0.359027 0.627274 -0.042687 -0.030680 11 H -0.000119 -0.000896 0.363287 -0.042687 0.608956 -0.035446 12 C -0.051162 0.005493 0.334365 -0.030680 -0.035446 5.086156 13 H -0.000899 -0.000119 -0.035426 0.004905 -0.011027 0.363279 14 H -0.001363 -0.000179 -0.030683 -0.012257 0.004905 0.359010 15 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 C 0.001640 -0.014477 -0.025106 -0.006436 0.002909 -0.012991 17 C -0.014495 0.001636 -0.012973 0.000640 0.000493 -0.025197 18 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.000062 -0.000543 -0.002550 0.008632 -0.000344 0.000143 20 H -0.000548 -0.000062 0.000140 -0.000586 0.000025 -0.002552 21 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 22 O -0.000020 0.001670 0.000864 0.000187 -0.000042 0.000257 23 O 0.001665 -0.000020 0.000256 -0.000005 -0.000001 0.000867 13 14 15 16 17 18 1 C 0.002366 0.000771 -0.000114 -0.021666 -0.036060 0.000462 2 C -0.006291 0.004051 -0.000110 -0.036121 -0.021776 0.000462 3 C -0.033010 -0.039167 0.000363 -0.012666 0.159193 -0.000134 4 C 0.002070 0.002021 0.000363 0.159025 -0.012635 -0.000134 5 H 0.000005 0.000015 -0.000236 0.000660 0.000525 -0.000005 6 H -0.000024 -0.000175 -0.000234 0.000524 0.000655 -0.000005 7 H -0.000899 -0.001363 -0.000118 0.001640 -0.014495 0.000001 8 H -0.000119 -0.000179 -0.000118 -0.014477 0.001636 0.000001 9 C -0.035426 -0.030683 -0.000034 -0.025106 -0.012973 0.000005 10 H 0.004905 -0.012257 -0.000011 -0.006436 0.000640 0.000000 11 H -0.011027 0.004905 0.000001 0.002909 0.000493 0.000000 12 C 0.363279 0.359010 -0.000034 -0.012991 -0.025197 0.000005 13 H 0.608908 -0.042676 0.000001 0.000493 0.002912 0.000000 14 H -0.042676 0.627269 -0.000011 0.000642 -0.006421 0.000000 15 C 0.000001 -0.000011 4.669257 -0.053325 -0.053350 0.355665 16 C 0.000493 0.000642 -0.053325 4.931985 0.471474 0.004155 17 C 0.002912 -0.006421 -0.053350 0.471474 4.932097 0.004161 18 H 0.000000 0.000000 0.355665 0.004155 0.004161 0.620064 19 H 0.000025 -0.000587 0.005553 0.367991 -0.040674 0.000065 20 H -0.000343 0.008628 0.005551 -0.040666 0.367984 0.000066 21 H 0.000002 -0.000003 0.361528 0.003749 0.003747 -0.059681 22 O -0.000001 -0.000005 0.250622 0.226620 -0.036318 -0.037532 23 O -0.000042 0.000186 0.250663 -0.036303 0.226594 -0.037540 19 20 21 22 23 1 C 0.000165 0.001386 -0.000759 0.003094 0.002947 2 C 0.001387 0.000174 -0.000772 0.002959 0.003107 3 C 0.002269 -0.034877 0.001405 -0.000167 -0.032986 4 C -0.034806 0.002269 0.001403 -0.032949 -0.000166 5 H -0.000176 0.000013 0.001131 0.000092 -0.000046 6 H 0.000013 -0.000176 0.001126 -0.000045 0.000097 7 H -0.000062 -0.000548 -0.000006 -0.000020 0.001665 8 H -0.000543 -0.000062 -0.000006 0.001670 -0.000020 9 C -0.002550 0.000140 -0.000039 0.000864 0.000256 10 H 0.008632 -0.000586 -0.000003 0.000187 -0.000005 11 H -0.000344 0.000025 0.000002 -0.000042 -0.000001 12 C 0.000143 -0.002552 -0.000039 0.000257 0.000867 13 H 0.000025 -0.000343 0.000002 -0.000001 -0.000042 14 H -0.000587 0.008628 -0.000003 -0.000005 0.000186 15 C 0.005553 0.005551 0.361528 0.250622 0.250663 16 C 0.367991 -0.040666 0.003749 0.226620 -0.036303 17 C -0.040674 0.367984 0.003747 -0.036318 0.226594 18 H 0.000065 0.000066 -0.059681 -0.037532 -0.037540 19 H 0.562619 -0.001620 -0.000344 -0.034810 0.002059 20 H -0.001620 0.562714 -0.000345 0.002058 -0.034813 21 H -0.000344 -0.000345 0.626118 -0.044666 -0.044666 22 O -0.034810 0.002058 -0.044666 8.234560 -0.040881 23 O 0.002059 -0.034813 -0.044666 -0.040881 8.234638 Mulliken charges: 1 1 C -0.105819 2 C -0.105781 3 C -0.157537 4 C -0.157522 5 H 0.121504 6 H 0.121504 7 H 0.128121 8 H 0.128128 9 C -0.269674 10 H 0.126031 11 H 0.144888 12 C -0.269615 13 H 0.144892 14 H 0.126028 15 C 0.208126 16 C 0.087891 17 C 0.087786 18 H 0.149917 19 H 0.165595 20 H 0.165578 21 H 0.151118 22 O -0.495547 23 O -0.495610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015685 2 C 0.015723 3 C -0.029416 4 C -0.029394 9 C 0.001244 12 C 0.001306 15 C 0.509160 16 C 0.253485 17 C 0.253364 22 O -0.495547 23 O -0.495610 APT charges: 1 1 C -0.497491 2 C -0.497464 3 C -0.482266 4 C -0.481971 5 H 0.489208 6 H 0.489245 7 H 0.466672 8 H 0.466505 9 C -0.945957 10 H 0.407734 11 H 0.558168 12 C -0.945867 13 H 0.558156 14 H 0.407768 15 C -0.524115 16 C -0.353562 17 C -0.354006 18 H 0.634421 19 H 0.483166 20 H 0.483285 21 H 0.304385 22 O -0.332948 23 O -0.333063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008283 2 C -0.008220 3 C -0.015594 4 C -0.015466 9 C 0.019945 12 C 0.020056 15 C 0.414691 16 C 0.129604 17 C 0.129279 22 O -0.332948 23 O -0.333063 Electronic spatial extent (au): = 1410.8898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4386 Y= -0.0003 Z= -0.6642 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6252 YY= -66.2810 ZZ= -62.7814 XY= -0.0010 XZ= 3.8742 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -1.7185 ZZ= 1.7811 XY= -0.0010 XZ= 3.8742 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3712 YYY= 0.0016 ZZZ= -3.1507 XYY= -4.3901 XXY= -0.0014 XXZ= 2.3029 XZZ= 9.7992 YZZ= -0.0014 YYZ= -2.9583 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6900 YYYY= -455.1771 ZZZZ= -374.1893 XXXY= -0.0103 XXXZ= 9.5878 YYYX= -0.0034 YYYZ= 0.0031 ZZZX= 10.5868 ZZZY= 0.0018 XXYY= -266.3782 XXZZ= -239.5866 YYZZ= -133.3000 XXYZ= -0.0040 YYXZ= 2.6220 ZZXY= 0.0017 N-N= 6.586062590492D+02 E-N=-2.482281599806D+03 KE= 4.957892052485D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.008 173.593 -16.422 0.019 165.676 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004982027 -0.015283177 0.013691734 2 6 0.004972267 0.015276654 0.013763130 3 6 -0.010988881 0.001668259 -0.018282624 4 6 -0.011033707 -0.001682326 -0.018261336 5 1 -0.001479279 0.000392769 -0.000141991 6 1 -0.001481882 -0.000386439 -0.000142898 7 1 0.001633655 -0.000140953 0.003601181 8 1 0.001652507 0.000166932 0.003611499 9 6 0.014053225 0.008925612 -0.000111305 10 1 -0.000761207 0.000224302 0.004957395 11 1 -0.005669267 -0.002516815 -0.003752174 12 6 0.014040698 -0.008925157 -0.000096278 13 1 -0.005673268 0.002516864 -0.003751355 14 1 -0.000766358 -0.000225529 0.004950891 15 6 0.022883024 -0.000007268 -0.021294157 16 6 -0.004302155 0.014639850 0.020499627 17 6 -0.004302538 -0.014679052 0.020429299 18 1 -0.000563219 0.000003530 0.007629012 19 1 -0.000365396 -0.003913440 -0.011784055 20 1 -0.000359005 0.003928894 -0.011761774 21 1 -0.008500481 -0.000000264 -0.002826278 22 8 -0.003991418 -0.018061648 -0.000462003 23 8 -0.003979342 0.018078403 -0.000465541 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883024 RMS 0.009300624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476997 RMS 0.003593023 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05195 0.05539 0.07206 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08527 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12702 0.14579 0.18653 0.19124 Eigenvalues --- 0.23561 0.25505 0.25893 0.26150 0.28652 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31909 Eigenvalues --- 0.32176 0.32741 0.33970 0.35268 0.35277 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41549 0.41727 0.43887 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.55211 0.55160 0.18637 -0.18628 -0.14242 D79 R21 D12 D6 D15 1 0.14225 -0.13195 -0.12189 0.12184 -0.12042 RFO step: Lambda0=4.221825510D-03 Lambda=-1.19776027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929319 RMS(Int)= 0.00049641 Iteration 2 RMS(Cart)= 0.00048822 RMS(Int)= 0.00016113 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66068 -0.01159 0.00000 0.00276 0.00246 2.66315 R2 2.62356 0.01191 0.00000 -0.00451 -0.00465 2.61891 R3 2.05227 0.00072 0.00000 0.00193 0.00193 2.05419 R4 2.62357 0.01195 0.00000 -0.00448 -0.00462 2.61896 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R7 2.85376 0.00360 0.00000 0.00559 0.00555 2.85930 R8 4.04667 0.00084 0.00000 0.18381 0.18393 4.23060 R9 2.05829 -0.00041 0.00000 -0.00072 -0.00072 2.05757 R10 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R11 4.04882 0.00084 0.00000 0.18343 0.18355 4.23237 R12 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R13 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R14 2.91502 0.00338 0.00000 0.01877 0.01865 2.93367 R15 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R16 2.08945 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R17 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R18 2.07466 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R19 2.74591 -0.01548 0.00000 -0.04367 -0.04347 2.70244 R20 2.74585 -0.01547 0.00000 -0.04365 -0.04345 2.70240 R21 2.64438 0.00248 0.00000 -0.02290 -0.02274 2.62164 R22 2.02808 0.00530 0.00000 0.00888 0.00888 2.03696 R23 2.66717 -0.00893 0.00000 -0.03073 -0.03082 2.63636 R24 2.02818 0.00528 0.00000 0.00883 0.00883 2.03701 R25 2.66739 -0.00893 0.00000 -0.03080 -0.03089 2.63650 A1 2.06029 -0.00029 0.00000 0.00496 0.00481 2.06510 A2 2.09691 0.00015 0.00000 -0.00212 -0.00224 2.09467 A3 2.10995 -0.00012 0.00000 -0.00755 -0.00763 2.10232 A4 2.06029 -0.00031 0.00000 0.00490 0.00474 2.06503 A5 2.09693 0.00015 0.00000 -0.00212 -0.00224 2.09469 A6 2.10990 -0.00010 0.00000 -0.00749 -0.00757 2.10233 A7 2.09651 -0.00077 0.00000 -0.00753 -0.00767 2.08883 A8 2.09438 0.00006 0.00000 0.00590 0.00605 2.10043 A9 1.70227 0.00254 0.00000 0.00326 0.00327 1.70554 A10 2.01593 -0.00079 0.00000 0.00430 0.00429 2.02022 A11 1.71268 0.00000 0.00000 0.00289 0.00308 1.71576 A12 1.66252 0.00102 0.00000 -0.01270 -0.01286 1.64965 A13 2.09663 -0.00077 0.00000 -0.00756 -0.00771 2.08892 A14 2.09454 0.00007 0.00000 0.00585 0.00600 2.10054 A15 1.70203 0.00254 0.00000 0.00328 0.00330 1.70533 A16 2.01613 -0.00079 0.00000 0.00424 0.00423 2.02036 A17 1.71222 0.00001 0.00000 0.00312 0.00331 1.71552 A18 1.66206 0.00102 0.00000 -0.01260 -0.01277 1.64929 A19 1.93893 -0.00148 0.00000 -0.00833 -0.00826 1.93067 A20 1.87874 0.00170 0.00000 0.00321 0.00327 1.88200 A21 1.96896 -0.00151 0.00000 -0.00036 -0.00056 1.96840 A22 1.83853 -0.00055 0.00000 -0.00058 -0.00061 1.83793 A23 1.92709 0.00171 0.00000 0.00920 0.00919 1.93628 A24 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A25 1.96891 -0.00150 0.00000 -0.00031 -0.00051 1.96839 A26 1.87871 0.00169 0.00000 0.00319 0.00324 1.88196 A27 1.93894 -0.00149 0.00000 -0.00833 -0.00826 1.93068 A28 1.90604 0.00023 0.00000 -0.00329 -0.00315 1.90289 A29 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A30 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A31 2.03079 -0.00764 0.00000 -0.07376 -0.07368 1.95711 A32 1.88612 0.00076 0.00000 0.01877 0.01838 1.90450 A33 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A34 1.89738 0.00171 0.00000 0.01535 0.01504 1.91242 A35 1.89746 0.00171 0.00000 0.01533 0.01502 1.91248 A36 1.85869 0.00364 0.00000 0.01217 0.01208 1.87077 A37 1.88228 -0.00062 0.00000 -0.00882 -0.00860 1.87368 A38 1.53284 0.00226 0.00000 0.00141 0.00057 1.53341 A39 1.77885 0.00558 0.00000 0.01671 0.01663 1.79548 A40 2.29977 -0.00320 0.00000 -0.03819 -0.03827 2.26150 A41 1.90626 -0.00305 0.00000 -0.00135 -0.00143 1.90483 A42 1.94736 0.00302 0.00000 0.03834 0.03847 1.98583 A43 1.88289 -0.00062 0.00000 -0.00893 -0.00872 1.87418 A44 1.53343 0.00227 0.00000 0.00123 0.00040 1.53382 A45 1.77914 0.00558 0.00000 0.01664 0.01655 1.79569 A46 2.29933 -0.00319 0.00000 -0.03804 -0.03813 2.26120 A47 1.90610 -0.00307 0.00000 -0.00135 -0.00143 1.90467 A48 1.94712 0.00303 0.00000 0.03841 0.03854 1.98566 A49 1.86977 0.00119 0.00000 -0.00283 -0.00284 1.86693 A50 1.86979 0.00120 0.00000 -0.00280 -0.00281 1.86697 D1 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00030 D2 -2.95204 0.00155 0.00000 0.02841 0.02854 -2.92350 D3 2.95154 -0.00155 0.00000 -0.02830 -0.02843 2.92312 D4 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D5 2.95041 0.00061 0.00000 0.01025 0.01020 2.96061 D6 -0.61797 -0.00355 0.00000 0.01804 0.01800 -0.59997 D7 1.13624 -0.00079 0.00000 0.00659 0.00639 1.14262 D8 0.00000 0.00214 0.00000 0.03819 0.03819 0.03819 D9 2.71480 -0.00203 0.00000 0.04598 0.04599 2.76079 D10 -1.81417 0.00074 0.00000 0.03453 0.03437 -1.77980 D11 -2.95114 -0.00060 0.00000 -0.00996 -0.00991 -2.96105 D12 0.61856 0.00355 0.00000 -0.01813 -0.01810 0.60046 D13 -1.13630 0.00079 0.00000 -0.00658 -0.00637 -1.14267 D14 -0.00092 -0.00213 0.00000 -0.03792 -0.03792 -0.03884 D15 -2.71441 0.00202 0.00000 -0.04609 -0.04610 -2.76051 D16 1.81392 -0.00074 0.00000 -0.03453 -0.03438 1.77954 D17 -0.58852 -0.00302 0.00000 0.01886 0.01878 -0.56974 D18 1.51547 -0.00251 0.00000 0.01671 0.01671 1.53218 D19 -2.76320 -0.00298 0.00000 0.01343 0.01347 -2.74973 D20 2.96226 0.00096 0.00000 0.01387 0.01375 2.97601 D21 -1.21694 0.00146 0.00000 0.01172 0.01169 -1.20525 D22 0.78758 0.00100 0.00000 0.00845 0.00844 0.79602 D23 1.18886 0.00060 0.00000 0.01622 0.01602 1.20487 D24 -2.99034 0.00110 0.00000 0.01407 0.01395 -2.97639 D25 -0.98582 0.00063 0.00000 0.01079 0.01071 -0.97511 D26 0.99966 -0.00063 0.00000 -0.00381 -0.00370 0.99595 D27 -2.95400 -0.00331 0.00000 -0.04671 -0.04666 -3.00066 D28 -1.00636 0.00050 0.00000 -0.00643 -0.00619 -1.01256 D29 3.12932 -0.00079 0.00000 -0.01011 -0.01010 3.11922 D30 -0.82434 -0.00347 0.00000 -0.05301 -0.05305 -0.87739 D31 1.12330 0.00034 0.00000 -0.01273 -0.01259 1.11071 D32 -1.11639 -0.00139 0.00000 -0.00781 -0.00782 -1.12420 D33 1.21314 -0.00407 0.00000 -0.05071 -0.05077 1.16237 D34 -3.12241 -0.00025 0.00000 -0.01043 -0.01031 -3.13271 D35 2.76278 0.00299 0.00000 -0.01332 -0.01336 2.74941 D36 -1.51592 0.00252 0.00000 -0.01659 -0.01659 -1.53252 D37 0.58812 0.00302 0.00000 -0.01876 -0.01868 0.56944 D38 -0.78676 -0.00100 0.00000 -0.00870 -0.00870 -0.79545 D39 1.21773 -0.00147 0.00000 -0.01196 -0.01193 1.20580 D40 -2.96141 -0.00097 0.00000 -0.01414 -0.01402 -2.97543 D41 0.98593 -0.00063 0.00000 -0.01076 -0.01067 0.97525 D42 2.99041 -0.00109 0.00000 -0.01402 -0.01391 2.97651 D43 -1.18873 -0.00059 0.00000 -0.01619 -0.01599 -1.20472 D44 -0.99899 0.00062 0.00000 0.00375 0.00364 -0.99534 D45 2.95460 0.00331 0.00000 0.04667 0.04662 3.00122 D46 1.00685 -0.00050 0.00000 0.00644 0.00620 1.01305 D47 -3.12860 0.00078 0.00000 0.01003 0.01001 -3.11859 D48 0.82498 0.00347 0.00000 0.05295 0.05299 0.87797 D49 -1.12277 -0.00034 0.00000 0.01272 0.01257 -1.11020 D50 1.11708 0.00138 0.00000 0.00772 0.00773 1.12481 D51 -1.21253 0.00407 0.00000 0.05065 0.05071 -1.16181 D52 3.12291 0.00026 0.00000 0.01041 0.01029 3.13320 D53 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D54 -2.08812 -0.00132 0.00000 -0.00162 -0.00166 -2.08978 D55 2.18128 -0.00176 0.00000 -0.00418 -0.00425 2.17703 D56 -2.18095 0.00176 0.00000 0.00407 0.00414 -2.17680 D57 2.01396 0.00044 0.00000 0.00251 0.00254 2.01650 D58 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D59 2.08851 0.00132 0.00000 0.00150 0.00154 2.09005 D60 0.00023 0.00000 0.00000 -0.00006 -0.00006 0.00017 D61 -2.01356 -0.00044 0.00000 -0.00262 -0.00265 -2.01621 D62 -2.17579 -0.00393 0.00000 -0.01701 -0.01729 -2.19308 D63 1.88869 0.00396 0.00000 0.05222 0.05244 1.94114 D64 -0.15294 -0.00084 0.00000 0.02008 0.02009 -0.13285 D65 2.17588 0.00393 0.00000 0.01696 0.01723 2.19312 D66 -1.88855 -0.00396 0.00000 -0.05228 -0.05250 -1.94105 D67 0.15304 0.00084 0.00000 -0.02012 -0.02013 0.13291 D68 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D69 -1.80869 -0.00091 0.00000 0.02802 0.02769 -1.78101 D70 1.92007 0.00472 0.00000 0.01434 0.01429 1.93436 D71 1.80668 0.00092 0.00000 -0.02754 -0.02721 1.77947 D72 -0.00162 0.00001 0.00000 0.00042 0.00041 -0.00121 D73 -2.55604 0.00564 0.00000 -0.01326 -0.01298 -2.56903 D74 -1.92030 -0.00472 0.00000 -0.01436 -0.01431 -1.93461 D75 2.55459 -0.00563 0.00000 0.01360 0.01332 2.56790 D76 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D77 -1.89154 -0.00059 0.00000 -0.01090 -0.01098 -1.90252 D78 0.09659 0.00019 0.00000 -0.01342 -0.01332 0.08326 D79 2.77907 -0.00602 0.00000 -0.02795 -0.02804 2.75103 D80 1.89204 0.00058 0.00000 0.01086 0.01094 1.90299 D81 -0.09685 -0.00018 0.00000 0.01355 0.01345 -0.08340 D82 -2.77785 0.00602 0.00000 0.02772 0.02781 -2.75005 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.190788 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.005806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656631 0.704332 1.485785 2 6 0 0.656641 -0.704944 1.485479 3 6 0 1.032080 -1.362102 0.324492 4 6 0 1.032386 1.362067 0.325258 5 1 0 0.179761 1.247926 2.297414 6 1 0 0.179854 -1.248912 2.296900 7 1 0 0.880687 -2.437077 0.240394 8 1 0 0.880641 2.436997 0.241400 9 6 0 2.098522 0.776349 -0.574524 10 1 0 2.001304 1.169865 -1.597455 11 1 0 3.076956 1.135486 -0.216442 12 6 0 2.098413 -0.776082 -0.574908 13 1 0 3.076733 -1.135532 -0.216844 14 1 0 2.001264 -1.169086 -1.598042 15 6 0 -2.441676 0.000172 0.278581 16 6 0 -0.672425 0.693619 -0.964294 17 6 0 -0.672299 -0.693691 -0.964020 18 1 0 -3.493561 0.000110 -0.037581 19 1 0 -0.319627 1.380218 -1.716630 20 1 0 -0.320190 -1.380294 -1.716715 21 1 0 -2.338360 0.000411 1.370534 22 8 0 -1.789360 1.151044 -0.264633 23 8 0 -1.789331 -1.150859 -0.264197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409276 0.000000 3 C 2.399941 1.385893 0.000000 4 C 1.385869 2.399965 2.724169 0.000000 5 H 1.087033 2.168030 3.380993 2.151604 0.000000 6 H 2.168038 1.087029 2.151626 3.381035 2.496838 7 H 3.386688 2.144928 1.088836 3.803119 4.278069 8 H 2.144948 3.386695 3.803024 1.088822 2.476351 9 C 2.515772 2.918365 2.553135 1.513049 3.485980 10 H 3.395767 3.850650 3.323271 2.161612 4.300478 11 H 2.990224 3.484485 3.272930 2.127215 3.837428 12 C 2.918359 2.515742 1.513079 2.553114 4.003507 13 H 3.484385 2.990009 2.127201 3.272801 4.516061 14 H 3.850678 3.395812 2.161645 3.323333 4.932990 15 C 3.398926 3.399024 3.731605 3.731762 3.536171 16 C 2.787363 3.118297 2.965180 2.239675 3.416462 17 C 3.118024 2.786800 2.238737 2.965523 3.890094 18 H 4.476681 4.476717 4.740058 4.740335 4.527973 19 H 3.415460 3.943919 3.676085 2.448995 4.047151 20 H 3.944091 3.415310 2.448569 3.676909 4.823973 21 H 3.078759 3.079086 3.782923 3.782676 2.959109 22 O 3.040788 3.534191 3.824067 2.890459 3.232786 23 O 3.533681 3.040227 2.889902 3.824179 4.024095 6 7 8 9 10 6 H 0.000000 7 H 2.476312 0.000000 8 H 4.278096 4.874074 0.000000 9 C 4.003504 3.531759 2.215111 0.000000 10 H 4.932967 4.200417 2.498579 1.100315 0.000000 11 H 4.516131 4.218471 2.593713 1.102059 1.750829 12 C 3.485932 2.215058 3.531742 1.552431 2.200396 13 H 3.837144 2.593397 4.218503 2.177182 2.894389 14 H 4.300521 2.498668 4.200378 2.200401 2.338951 15 C 3.536416 4.120647 4.120351 4.684403 4.962637 16 C 3.890397 3.696577 2.627752 2.799448 2.788643 17 C 3.415850 2.627122 3.696738 3.160723 3.319975 18 H 4.528116 5.015097 5.014967 5.671177 5.830530 19 H 4.823922 4.454485 2.528104 2.741625 2.333490 20 H 4.046778 2.527681 4.455101 3.435967 3.450633 21 H 2.959791 4.192950 4.192119 4.906245 5.386025 22 O 4.024803 4.500979 3.006435 3.918169 4.018196 23 O 3.232107 3.006320 4.500788 4.350383 4.640286 11 12 13 14 15 11 H 0.000000 12 C 2.177184 0.000000 13 H 2.271017 1.102054 0.000000 14 H 2.894301 1.100315 1.750847 0.000000 15 C 5.655907 4.684381 5.655803 4.962721 0.000000 16 C 3.848686 3.160567 4.238002 3.319626 2.270651 17 C 4.238121 2.799115 3.848212 2.788535 2.270726 18 H 6.670289 5.671100 6.670127 5.830537 1.098372 19 H 3.721187 3.435124 4.484821 3.449572 3.223117 20 H 4.485595 2.741977 3.721372 2.334061 3.222979 21 H 5.756086 4.906388 5.756159 5.386325 1.096830 22 O 4.866579 4.350271 5.376762 4.640023 1.430072 23 O 5.376839 3.918106 4.866318 4.018468 1.430047 16 17 18 19 20 16 C 0.000000 17 C 1.387310 0.000000 18 H 3.049354 3.049454 0.000000 19 H 1.077912 2.234255 3.846786 0.000000 20 H 2.234127 1.077940 3.846465 2.760511 0.000000 21 H 2.950813 2.950877 1.821340 3.938239 3.938333 22 O 1.395101 2.267159 2.068938 2.078684 3.267212 23 O 2.267094 1.395176 2.068934 3.267406 2.078660 21 22 23 21 H 0.000000 22 O 2.073434 0.000000 23 O 2.073451 2.301903 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 -0.700184 -0.704310 1.465706 2 6 0 -0.700199 0.704966 1.465370 3 6 0 -1.042127 1.362096 0.294060 4 6 0 -1.042427 -1.362073 0.294874 5 1 0 -0.246827 -1.247882 2.290714 6 1 0 -0.246931 1.248956 2.290146 7 1 0 -0.888390 2.437071 0.214325 8 1 0 -0.888324 -2.437003 0.215434 9 6 0 -2.082272 -0.776384 -0.635185 10 1 0 -1.955695 -1.169921 -1.654892 11 1 0 -3.070588 -1.135524 -0.305361 12 6 0 -2.082168 0.776046 -0.635598 13 1 0 -3.070377 1.135493 -0.305803 14 1 0 -1.955662 1.169030 -1.655526 15 6 0 2.431528 -0.000141 0.348020 16 6 0 0.698730 -0.693632 -0.945169 17 6 0 0.698583 0.693677 -0.944927 18 1 0 3.492064 -0.000074 0.062216 19 1 0 0.367705 -1.380250 -1.707318 20 1 0 0.368241 1.380261 -1.707444 21 1 0 2.296875 -0.000359 1.436553 22 8 0 1.795103 -1.151031 -0.213691 23 8 0 1.795038 1.150872 -0.213303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376528 1.0404663 0.9659840 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9187874341 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000011 0.013856 -0.000005 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.489120367 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936316 -0.004717114 0.004937819 2 6 0.002932283 0.004716764 0.004958063 3 6 -0.004607186 0.000735114 -0.006810327 4 6 -0.004633394 -0.000741362 -0.006815733 5 1 -0.000908703 0.000058634 -0.000293245 6 1 -0.000910167 -0.000056547 -0.000293944 7 1 0.000896038 -0.000167550 0.001922326 8 1 0.000908654 0.000175589 0.001929327 9 6 0.004728575 0.002885313 0.000217136 10 1 -0.000431066 0.000035993 0.001385617 11 1 -0.001480816 -0.000608018 -0.001112083 12 6 0.004724210 -0.002884459 0.000220359 13 1 -0.001481567 0.000608072 -0.001113329 14 1 -0.000433676 -0.000036670 0.001384300 15 6 0.005971780 -0.000002231 -0.006591627 16 6 -0.000431460 0.006644821 0.006973125 17 6 -0.000450407 -0.006655955 0.006935694 18 1 -0.000466071 0.000001072 0.002492145 19 1 -0.000165825 -0.002437127 -0.004646491 20 1 -0.000153356 0.002442133 -0.004635671 21 1 -0.002968225 -0.000000395 -0.000671695 22 8 -0.001788895 -0.004432860 -0.000186489 23 8 -0.001787041 0.004436785 -0.000185275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973125 RMS 0.003213833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905080 RMS 0.001176418 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05188 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07505 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09552 0.10090 0.10657 0.10975 0.11814 Eigenvalues --- 0.11890 0.12699 0.14577 0.18650 0.19103 Eigenvalues --- 0.23559 0.25517 0.25892 0.26143 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32137 0.32741 0.33971 0.35268 0.35277 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41547 0.41744 0.43867 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.55924 0.55880 0.17961 -0.17955 -0.14579 D79 R21 D12 D6 D15 1 0.14566 -0.12719 -0.11967 0.11961 -0.11607 RFO step: Lambda0=5.925693338D-04 Lambda=-2.37308094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505104 RMS(Int)= 0.00048798 Iteration 2 RMS(Cart)= 0.00053706 RMS(Int)= 0.00009810 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00350 0.00000 0.00357 0.00347 2.66662 R2 2.61891 0.00389 0.00000 -0.00445 -0.00450 2.61441 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61896 0.00391 0.00000 -0.00453 -0.00459 2.61437 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R7 2.85930 0.00121 0.00000 0.00293 0.00292 2.86223 R8 4.23060 0.00085 0.00000 0.11169 0.11173 4.34233 R9 2.05757 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 2.85925 0.00122 0.00000 0.00300 0.00299 2.86224 R11 4.23237 0.00085 0.00000 0.10979 0.10983 4.34220 R12 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R13 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R14 2.93367 0.00108 0.00000 0.01025 0.01023 2.94390 R15 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07827 R18 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R19 2.70244 -0.00360 0.00000 -0.01194 -0.01190 2.69055 R20 2.70240 -0.00360 0.00000 -0.01186 -0.01182 2.69058 R21 2.62164 0.00190 0.00000 -0.00998 -0.00991 2.61172 R22 2.03696 0.00164 0.00000 0.00463 0.00463 2.04159 R23 2.63636 -0.00147 0.00000 -0.01131 -0.01132 2.62504 R24 2.03701 0.00163 0.00000 0.00456 0.00456 2.04158 R25 2.63650 -0.00147 0.00000 -0.01150 -0.01152 2.62498 A1 2.06510 -0.00011 0.00000 0.00312 0.00306 2.06816 A2 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09118 A3 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A4 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06817 A5 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A6 2.10233 -0.00008 0.00000 -0.00574 -0.00590 2.09643 A7 2.08883 -0.00032 0.00000 -0.00965 -0.00975 2.07909 A8 2.10043 -0.00010 0.00000 0.00318 0.00324 2.10368 A9 1.70554 0.00113 0.00000 0.00232 0.00235 1.70789 A10 2.02022 -0.00020 0.00000 0.00414 0.00417 2.02440 A11 1.71576 0.00006 0.00000 0.01302 0.01311 1.72887 A12 1.64965 0.00032 0.00000 -0.00928 -0.00937 1.64029 A13 2.08892 -0.00032 0.00000 -0.00975 -0.00985 2.07907 A14 2.10054 -0.00010 0.00000 0.00304 0.00310 2.10364 A15 1.70533 0.00113 0.00000 0.00263 0.00266 1.70798 A16 2.02036 -0.00020 0.00000 0.00401 0.00405 2.02441 A17 1.71552 0.00007 0.00000 0.01328 0.01337 1.72889 A18 1.64929 0.00032 0.00000 -0.00893 -0.00901 1.64028 A19 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A20 1.88200 0.00060 0.00000 0.00300 0.00302 1.88503 A21 1.96840 -0.00044 0.00000 0.00024 0.00015 1.96855 A22 1.83793 -0.00014 0.00000 0.00031 0.00030 1.83823 A23 1.93628 0.00055 0.00000 0.00178 0.00179 1.93807 A24 1.90289 0.00005 0.00000 0.00062 0.00066 1.90355 A25 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96858 A26 1.88196 0.00060 0.00000 0.00303 0.00305 1.88501 A27 1.93068 -0.00058 0.00000 -0.00579 -0.00577 1.92491 A28 1.90289 0.00005 0.00000 0.00061 0.00064 1.90353 A29 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A30 1.83796 -0.00014 0.00000 0.00027 0.00026 1.83822 A31 1.95711 -0.00267 0.00000 -0.03500 -0.03499 1.92212 A32 1.90450 0.00032 0.00000 0.00997 0.00992 1.91442 A33 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A34 1.91242 0.00062 0.00000 0.00448 0.00452 1.91694 A35 1.91248 0.00062 0.00000 0.00439 0.00443 1.91690 A36 1.87077 0.00096 0.00000 0.00816 0.00777 1.87854 A37 1.87368 -0.00034 0.00000 -0.00497 -0.00490 1.86879 A38 1.53341 0.00095 0.00000 0.01058 0.01023 1.54364 A39 1.79548 0.00236 0.00000 0.01210 0.01210 1.80758 A40 2.26150 -0.00151 0.00000 -0.03812 -0.03808 2.22342 A41 1.90483 -0.00104 0.00000 0.00220 0.00207 1.90689 A42 1.98583 0.00117 0.00000 0.02797 0.02790 2.01373 A43 1.87418 -0.00034 0.00000 -0.00549 -0.00543 1.86875 A44 1.53382 0.00095 0.00000 0.00996 0.00958 1.54341 A45 1.79569 0.00236 0.00000 0.01192 0.01192 1.80761 A46 2.26120 -0.00151 0.00000 -0.03774 -0.03770 2.22350 A47 1.90467 -0.00104 0.00000 0.00237 0.00224 1.90691 A48 1.98566 0.00117 0.00000 0.02815 0.02810 2.01376 A49 1.86693 0.00056 0.00000 -0.00231 -0.00275 1.86418 A50 1.86697 0.00056 0.00000 -0.00234 -0.00279 1.86419 D1 -0.00030 0.00000 0.00000 0.00029 0.00029 -0.00001 D2 -2.92350 0.00074 0.00000 0.03088 0.03094 -2.89256 D3 2.92312 -0.00073 0.00000 -0.03050 -0.03056 2.89255 D4 -0.00009 0.00000 0.00000 0.00009 0.00008 0.00000 D5 2.96061 0.00040 0.00000 0.01806 0.01799 2.97860 D6 -0.59997 -0.00134 0.00000 0.01166 0.01165 -0.58832 D7 1.14262 -0.00029 0.00000 0.00344 0.00336 1.14598 D8 0.03819 0.00112 0.00000 0.04867 0.04862 0.08681 D9 2.76079 -0.00062 0.00000 0.04227 0.04228 2.80307 D10 -1.77980 0.00043 0.00000 0.03405 0.03399 -1.74581 D11 -2.96105 -0.00039 0.00000 -0.01755 -0.01749 -2.97854 D12 0.60046 0.00134 0.00000 -0.01220 -0.01219 0.58827 D13 -1.14267 0.00029 0.00000 -0.00341 -0.00333 -1.14600 D14 -0.03884 -0.00111 0.00000 -0.04796 -0.04792 -0.08676 D15 -2.76051 0.00062 0.00000 -0.04261 -0.04262 -2.80314 D16 1.77954 -0.00043 0.00000 -0.03382 -0.03376 1.74578 D17 -0.56974 -0.00117 0.00000 0.01243 0.01241 -0.55733 D18 1.53218 -0.00098 0.00000 0.01540 0.01540 1.54758 D19 -2.74973 -0.00111 0.00000 0.01437 0.01437 -2.73535 D20 2.97601 0.00053 0.00000 0.02077 0.02076 2.99677 D21 -1.20525 0.00071 0.00000 0.02373 0.02374 -1.18151 D22 0.79602 0.00059 0.00000 0.02271 0.02272 0.81875 D23 1.20487 0.00033 0.00000 0.01010 0.01005 1.21492 D24 -2.97639 0.00052 0.00000 0.01307 0.01303 -2.96335 D25 -0.97511 0.00039 0.00000 0.01204 0.01201 -0.96310 D26 0.99595 -0.00028 0.00000 -0.00284 -0.00281 0.99315 D27 -3.00066 -0.00161 0.00000 -0.04069 -0.04069 -3.04135 D28 -1.01256 -0.00004 0.00000 -0.00871 -0.00854 -1.02109 D29 3.11922 -0.00031 0.00000 -0.00905 -0.00903 3.11019 D30 -0.87739 -0.00164 0.00000 -0.04690 -0.04691 -0.92430 D31 1.11071 -0.00007 0.00000 -0.01492 -0.01476 1.09595 D32 -1.12420 -0.00043 0.00000 -0.00459 -0.00460 -1.12880 D33 1.16237 -0.00177 0.00000 -0.04244 -0.04248 1.11989 D34 -3.13271 -0.00020 0.00000 -0.01045 -0.01033 3.14014 D35 2.74941 0.00111 0.00000 -0.01389 -0.01389 2.73552 D36 -1.53252 0.00099 0.00000 -0.01489 -0.01488 -1.54740 D37 0.56944 0.00118 0.00000 -0.01194 -0.01191 0.55753 D38 -0.79545 -0.00059 0.00000 -0.02322 -0.02324 -0.81869 D39 1.20580 -0.00072 0.00000 -0.02422 -0.02423 1.18157 D40 -2.97543 -0.00053 0.00000 -0.02127 -0.02126 -2.99668 D41 0.97525 -0.00039 0.00000 -0.01211 -0.01208 0.96317 D42 2.97651 -0.00052 0.00000 -0.01311 -0.01307 2.96343 D43 -1.20472 -0.00033 0.00000 -0.01016 -0.01010 -1.21482 D44 -0.99534 0.00027 0.00000 0.00263 0.00259 -0.99275 D45 3.00122 0.00161 0.00000 0.04053 0.04052 3.04174 D46 1.01305 0.00004 0.00000 0.00858 0.00841 1.02146 D47 -3.11859 0.00030 0.00000 0.00880 0.00878 -3.10981 D48 0.87797 0.00164 0.00000 0.04670 0.04670 0.92468 D49 -1.11020 0.00007 0.00000 0.01475 0.01459 -1.09560 D50 1.12481 0.00043 0.00000 0.00436 0.00437 1.12918 D51 -1.16181 0.00176 0.00000 0.04225 0.04229 -1.11952 D52 3.13320 0.00020 0.00000 0.01031 0.01018 -3.13980 D53 0.00010 0.00000 0.00000 -0.00023 -0.00023 -0.00013 D54 -2.08978 -0.00051 0.00000 -0.00462 -0.00463 -2.09441 D55 2.17703 -0.00068 0.00000 -0.00631 -0.00633 2.17069 D56 -2.17680 0.00068 0.00000 0.00587 0.00589 -2.17091 D57 2.01650 0.00017 0.00000 0.00148 0.00150 2.01799 D58 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D59 2.09005 0.00050 0.00000 0.00412 0.00412 2.09417 D60 0.00017 0.00000 0.00000 -0.00027 -0.00027 -0.00011 D61 -2.01621 -0.00017 0.00000 -0.00197 -0.00198 -2.01819 D62 -2.19308 -0.00124 0.00000 0.02868 0.02864 -2.16444 D63 1.94114 0.00148 0.00000 0.06277 0.06276 2.00389 D64 -0.13285 -0.00015 0.00000 0.05037 0.05037 -0.08248 D65 2.19312 0.00124 0.00000 -0.02882 -0.02878 2.16433 D66 -1.94105 -0.00148 0.00000 -0.06299 -0.06297 -2.00402 D67 0.13291 0.00015 0.00000 -0.05053 -0.05053 0.08238 D68 -0.00033 0.00000 0.00000 0.00012 0.00012 -0.00021 D69 -1.78101 -0.00026 0.00000 0.01002 0.00996 -1.77105 D70 1.93436 0.00208 0.00000 0.01233 0.01229 1.94665 D71 1.77947 0.00026 0.00000 -0.00858 -0.00854 1.77093 D72 -0.00121 0.00001 0.00000 0.00132 0.00130 0.00009 D73 -2.56903 0.00234 0.00000 0.00363 0.00363 -2.56539 D74 -1.93461 -0.00208 0.00000 -0.01246 -0.01243 -1.94704 D75 2.56790 -0.00234 0.00000 -0.00257 -0.00259 2.56531 D76 0.00008 0.00000 0.00000 -0.00025 -0.00026 -0.00017 D77 -1.90252 -0.00032 0.00000 -0.03278 -0.03275 -1.93528 D78 0.08326 0.00001 0.00000 -0.03172 -0.03161 0.05165 D79 2.75103 -0.00276 0.00000 -0.05728 -0.05757 2.69346 D80 1.90299 0.00032 0.00000 0.03258 0.03255 1.93554 D81 -0.08340 -0.00001 0.00000 0.03212 0.03202 -0.05138 D82 -2.75005 0.00275 0.00000 0.05637 0.05661 -2.69344 Item Value Threshold Converged? Maximum Force 0.003905 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217440 0.001800 NO RMS Displacement 0.035026 0.001200 NO Predicted change in Energy=-9.754056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705890 0.705240 1.509791 2 6 0 0.705942 -0.705873 1.509554 3 6 0 1.065638 -1.365739 0.348014 4 6 0 1.065553 1.365526 0.348455 5 1 0 0.213229 1.245782 2.314565 6 1 0 0.213320 -1.246719 2.314149 7 1 0 0.923482 -2.443388 0.285051 8 1 0 0.923365 2.443194 0.285884 9 6 0 2.110427 0.779002 -0.578013 10 1 0 1.982281 1.173578 -1.594930 11 1 0 3.095535 1.137809 -0.249351 12 6 0 2.110399 -0.778843 -0.578334 13 1 0 3.095536 -1.137807 -0.249922 14 1 0 1.982146 -1.173000 -1.595402 15 6 0 -2.486471 0.000201 0.242085 16 6 0 -0.701368 0.691124 -0.956545 17 6 0 -0.701499 -0.690940 -0.956608 18 1 0 -3.530000 0.000230 -0.105124 19 1 0 -0.338961 1.347195 -1.734627 20 1 0 -0.339168 -1.347078 -1.734661 21 1 0 -2.453424 0.000213 1.338798 22 8 0 -1.813371 1.149331 -0.261474 23 8 0 -1.813436 -1.149019 -0.261407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411112 0.000000 3 C 2.401687 1.383467 0.000000 4 C 1.383487 2.401700 2.731265 0.000000 5 H 1.087457 2.167894 3.378456 2.146249 0.000000 6 H 2.167892 1.087458 2.146229 3.378472 2.492501 7 H 3.385438 2.136748 1.088807 3.812090 4.270054 8 H 2.136757 3.385448 3.812096 1.088807 2.460414 9 C 2.517358 2.921535 2.559106 1.514633 3.490595 10 H 3.389367 3.846972 3.326168 2.157308 4.291726 11 H 2.998683 3.493288 3.277969 2.128392 3.859146 12 C 2.921543 2.517360 1.514626 2.559094 4.008395 13 H 3.493397 2.998747 2.128372 3.278042 4.534951 14 H 3.846925 3.389344 2.157313 3.326084 4.926197 15 C 3.506469 3.506639 3.807163 3.806876 3.624227 16 C 2.839611 3.164453 3.009131 2.297793 3.441554 17 C 3.164362 2.839554 2.297861 3.009105 3.910012 18 H 4.587783 4.587915 4.815713 4.815483 4.627965 19 H 3.468439 3.978897 3.697337 2.512415 4.087928 20 H 3.978772 3.468189 2.512243 3.697409 4.839866 21 H 3.241538 3.241806 3.902727 3.902314 3.100742 22 O 3.111475 3.595172 3.871142 2.950756 3.279084 23 O 3.594777 3.111261 2.950834 3.870846 4.059320 6 7 8 9 10 6 H 0.000000 7 H 2.460403 0.000000 8 H 4.270068 4.886582 0.000000 9 C 4.008386 3.540836 2.219227 0.000000 10 H 4.926252 4.211630 2.504134 1.098285 0.000000 11 H 4.534828 4.222366 2.590141 1.098726 1.746767 12 C 3.490598 2.219215 3.540826 1.557846 2.204956 13 H 3.859208 2.590089 4.222438 2.179964 2.896702 14 H 4.291709 2.504149 4.211545 2.204959 2.346578 15 C 3.624518 4.195325 4.194891 4.733979 4.972040 16 C 3.910157 3.742575 2.693164 2.838520 2.800405 17 C 3.441458 2.693206 3.742561 3.195464 3.329648 18 H 4.628197 5.094802 5.094449 5.713538 5.829366 19 H 4.840040 4.476761 2.622431 2.767688 2.331915 20 H 4.087564 2.622103 4.476913 3.443627 3.429629 21 H 3.101238 4.299426 4.298777 5.010929 5.446010 22 O 4.059848 4.549361 3.076265 3.953925 4.023141 23 O 3.278837 3.076479 4.549022 4.383401 4.645450 11 12 13 14 15 11 H 0.000000 12 C 2.179972 0.000000 13 H 2.275616 1.098729 0.000000 14 H 2.896778 1.098287 1.746766 0.000000 15 C 5.717906 4.734048 5.718036 4.972051 0.000000 16 C 3.887946 3.195290 4.273264 3.329316 2.258469 17 C 4.273406 2.838589 3.888004 2.800427 2.258465 18 H 6.724031 5.713578 6.724122 5.829335 1.099776 19 H 3.747753 3.443315 4.491699 3.429039 3.214589 20 H 4.491992 2.767736 3.747725 2.331994 3.214591 21 H 5.882796 5.011068 5.883033 5.446121 1.097210 22 O 4.908934 4.383403 5.415579 4.645270 1.423775 23 O 5.415507 3.953979 4.908998 4.023252 1.423793 16 17 18 19 20 16 C 0.000000 17 C 1.382064 0.000000 18 H 3.033712 3.033670 0.000000 19 H 1.080361 2.211502 3.827835 0.000000 20 H 2.211543 1.080356 3.827798 2.694273 0.000000 21 H 2.969117 2.969145 1.801090 3.966264 3.966286 22 O 1.389110 2.259660 2.071640 2.093612 3.252016 23 O 2.259655 1.389080 2.071664 3.252005 2.093602 21 22 23 21 H 0.000000 22 O 2.071475 0.000000 23 O 2.071467 2.298350 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 -0.771787 -0.705193 1.471953 2 6 0 -0.771944 0.705919 1.471616 3 6 0 -1.079891 1.365680 0.295238 4 6 0 -1.079603 -1.365585 0.295871 5 1 0 -0.315212 -1.245642 2.297796 6 1 0 -0.315488 1.246859 2.297205 7 1 0 -0.935174 2.443337 0.238561 8 1 0 -0.934695 -2.443245 0.239733 9 6 0 -2.082462 -0.779210 -0.676011 10 1 0 -1.909367 -1.173841 -1.686226 11 1 0 -3.081132 -1.138079 -0.391281 12 6 0 -2.082547 0.778636 -0.676437 13 1 0 -3.081293 1.137537 -0.392007 14 1 0 -1.909402 1.172737 -1.686852 15 6 0 2.473535 0.000033 0.346845 16 6 0 0.743333 -0.691119 -0.929631 17 6 0 0.743354 0.690945 -0.929783 18 1 0 3.531419 0.000070 0.046199 19 1 0 0.415799 -1.347271 -1.722957 20 1 0 0.415788 1.347002 -1.723167 21 1 0 2.391942 0.000089 1.441017 22 8 0 1.823494 -1.149187 -0.185956 23 8 0 1.823368 1.149164 -0.186043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281913 1.0116675 0.9432062 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1580457793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000032 0.008551 -0.000030 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490148883 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396839 -0.000455756 0.000590013 2 6 0.000393519 0.000462190 0.000602632 3 6 -0.000537792 0.000001558 -0.000939779 4 6 -0.000537370 -0.000007175 -0.000930457 5 1 0.000030614 -0.000000362 0.000052881 6 1 0.000031226 0.000000859 0.000052564 7 1 0.000220442 -0.000046826 0.000261635 8 1 0.000218761 0.000045788 0.000259671 9 6 0.000498695 0.000109946 0.000202678 10 1 -0.000089892 -0.000019643 0.000022550 11 1 0.000050344 0.000021743 -0.000073761 12 6 0.000505566 -0.000110091 0.000202469 13 1 0.000049931 -0.000021691 -0.000076216 14 1 -0.000091437 0.000018972 0.000023004 15 6 -0.000493025 -0.000001375 0.000082469 16 6 0.000661097 0.001227365 0.000486744 17 6 0.000674596 -0.001228527 0.000490078 18 1 -0.000063549 -0.000000528 -0.000240885 19 1 -0.000239104 -0.000254376 -0.000522728 20 1 -0.000240976 0.000256880 -0.000527722 21 1 -0.000191864 -0.000000002 -0.000208194 22 8 -0.000618164 -0.000156328 0.000095235 23 8 -0.000628457 0.000157380 0.000095120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228527 RMS 0.000400745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852046 RMS 0.000235744 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05188 Eigenvalues --- 0.05192 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12691 0.14571 0.18643 0.19025 Eigenvalues --- 0.23548 0.25512 0.25891 0.26124 0.28656 Eigenvalues --- 0.29806 0.29978 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32739 0.33968 0.35268 0.35277 Eigenvalues --- 0.35974 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41542 0.41738 0.43852 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56210 0.56208 -0.17466 0.17451 0.15440 D82 R21 D6 D12 D37 1 -0.15425 -0.12448 0.11769 -0.11761 -0.11198 RFO step: Lambda0=7.350955647D-06 Lambda=-1.89298086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393380 RMS(Int)= 0.00047359 Iteration 2 RMS(Cart)= 0.00056765 RMS(Int)= 0.00011852 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61441 0.00050 0.00000 -0.00045 -0.00047 2.61394 R3 2.05500 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61437 0.00052 0.00000 -0.00028 -0.00030 2.61407 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00069 0.00071 2.86294 R8 4.34233 0.00051 0.00000 0.02008 0.02007 4.36240 R9 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R10 2.86224 0.00018 0.00000 0.00058 0.00061 2.86285 R11 4.34220 0.00050 0.00000 0.02262 0.02261 4.36481 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R17 2.07827 0.00014 0.00000 0.00205 0.00205 2.08033 R18 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R19 2.69055 0.00008 0.00000 0.00008 0.00006 2.69061 R20 2.69058 0.00007 0.00000 -0.00011 -0.00013 2.69045 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R23 2.62504 0.00072 0.00000 0.00058 0.00058 2.62562 R24 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R25 2.62498 0.00072 0.00000 0.00091 0.00092 2.62591 A1 2.06816 0.00000 0.00000 0.00073 0.00074 2.06891 A2 2.09118 -0.00003 0.00000 -0.00049 -0.00050 2.09068 A3 2.09643 0.00003 0.00000 0.00032 0.00031 2.09674 A4 2.06817 -0.00001 0.00000 0.00057 0.00059 2.06876 A5 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09072 A6 2.09643 0.00003 0.00000 0.00038 0.00037 2.09680 A7 2.07909 -0.00001 0.00000 -0.00180 -0.00183 2.07725 A8 2.10368 -0.00013 0.00000 0.00007 0.00006 2.10374 A9 1.70789 0.00034 0.00000 0.00009 0.00012 1.70801 A10 2.02440 0.00000 0.00000 -0.00026 -0.00023 2.02417 A11 1.72887 -0.00001 0.00000 0.00564 0.00565 1.73452 A12 1.64029 -0.00002 0.00000 -0.00076 -0.00080 1.63948 A13 2.07907 -0.00001 0.00000 -0.00171 -0.00174 2.07733 A14 2.10364 -0.00012 0.00000 0.00038 0.00037 2.10401 A15 1.70798 0.00034 0.00000 -0.00055 -0.00052 1.70746 A16 2.02441 0.00000 0.00000 -0.00020 -0.00017 2.02424 A17 1.72889 -0.00002 0.00000 0.00568 0.00569 1.73458 A18 1.64028 -0.00002 0.00000 -0.00125 -0.00130 1.63898 A19 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A20 1.88503 0.00006 0.00000 0.00085 0.00086 1.88588 A21 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A22 1.83823 0.00000 0.00000 -0.00007 -0.00007 1.83816 A23 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A24 1.90355 -0.00002 0.00000 0.00124 0.00124 1.90478 A25 1.96858 0.00000 0.00000 0.00041 0.00040 1.96898 A26 1.88501 0.00007 0.00000 0.00079 0.00079 1.88580 A27 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92356 A28 1.90353 -0.00002 0.00000 0.00130 0.00129 1.90482 A29 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93701 A30 1.83822 0.00000 0.00000 0.00001 0.00001 1.83823 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A33 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A34 1.91694 0.00009 0.00000 -0.00189 -0.00173 1.91521 A35 1.91690 0.00009 0.00000 -0.00171 -0.00154 1.91536 A36 1.87854 -0.00015 0.00000 0.00154 0.00091 1.87945 A37 1.86879 -0.00012 0.00000 -0.00148 -0.00147 1.86732 A38 1.54364 -0.00001 0.00000 0.00315 0.00311 1.54675 A39 1.80758 0.00078 0.00000 0.00150 0.00162 1.80920 A40 2.22342 -0.00006 0.00000 -0.00575 -0.00569 2.21772 A41 1.90689 -0.00029 0.00000 0.00040 0.00019 1.90708 A42 2.01373 0.00004 0.00000 0.00371 0.00382 2.01754 A43 1.86875 -0.00012 0.00000 -0.00084 -0.00083 1.86792 A44 1.54341 0.00000 0.00000 0.00414 0.00410 1.54751 A45 1.80761 0.00078 0.00000 0.00153 0.00166 1.80927 A46 2.22350 -0.00006 0.00000 -0.00626 -0.00620 2.21730 A47 1.90691 -0.00029 0.00000 0.00019 -0.00002 1.90689 A48 2.01376 0.00005 0.00000 0.00346 0.00356 2.01732 A49 1.86418 0.00037 0.00000 0.00224 0.00141 1.86559 A50 1.86419 0.00037 0.00000 0.00225 0.00144 1.86562 D1 -0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00020 D2 -2.89256 0.00002 0.00000 -0.00253 -0.00251 -2.89507 D3 2.89255 -0.00002 0.00000 0.00233 0.00231 2.89487 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.97860 0.00011 0.00000 0.00709 0.00707 2.98567 D6 -0.58832 -0.00023 0.00000 0.00296 0.00296 -0.58536 D7 1.14598 -0.00008 0.00000 0.00122 0.00119 1.14717 D8 0.08681 0.00014 0.00000 0.00468 0.00467 0.09148 D9 2.80307 -0.00020 0.00000 0.00055 0.00056 2.80363 D10 -1.74581 -0.00005 0.00000 -0.00119 -0.00121 -1.74702 D11 -2.97854 -0.00011 0.00000 -0.00755 -0.00753 -2.98607 D12 0.58827 0.00024 0.00000 -0.00219 -0.00219 0.58608 D13 -1.14600 0.00008 0.00000 -0.00136 -0.00132 -1.14732 D14 -0.08676 -0.00014 0.00000 -0.00533 -0.00533 -0.09209 D15 -2.80314 0.00020 0.00000 0.00003 0.00002 -2.80312 D16 1.74578 0.00005 0.00000 0.00086 0.00088 1.74666 D17 -0.55733 -0.00022 0.00000 0.00172 0.00172 -0.55561 D18 1.54758 -0.00020 0.00000 0.00413 0.00413 1.55171 D19 -2.73535 -0.00020 0.00000 0.00387 0.00387 -2.73148 D20 2.99677 0.00011 0.00000 0.00728 0.00729 3.00406 D21 -1.18151 0.00013 0.00000 0.00970 0.00970 -1.17181 D22 0.81875 0.00014 0.00000 0.00943 0.00944 0.82818 D23 1.21492 0.00014 0.00000 0.00136 0.00138 1.21630 D24 -2.96335 0.00016 0.00000 0.00378 0.00379 -2.95957 D25 -0.96310 0.00016 0.00000 0.00352 0.00352 -0.95958 D26 0.99315 -0.00011 0.00000 -0.00066 -0.00069 0.99245 D27 -3.04135 -0.00020 0.00000 -0.00598 -0.00596 -3.04731 D28 -1.02109 -0.00009 0.00000 -0.00122 -0.00108 -1.02217 D29 3.11019 -0.00003 0.00000 -0.00106 -0.00111 3.10908 D30 -0.92430 -0.00012 0.00000 -0.00638 -0.00638 -0.93068 D31 1.09595 -0.00001 0.00000 -0.00162 -0.00150 1.09446 D32 -1.12880 -0.00003 0.00000 -0.00059 -0.00061 -1.12942 D33 1.11989 -0.00012 0.00000 -0.00591 -0.00588 1.11401 D34 3.14014 -0.00001 0.00000 -0.00115 -0.00100 3.13915 D35 2.73552 0.00020 0.00000 -0.00539 -0.00539 2.73013 D36 -1.54740 0.00020 0.00000 -0.00572 -0.00572 -1.55312 D37 0.55753 0.00022 0.00000 -0.00331 -0.00332 0.55421 D38 -0.81869 -0.00014 0.00000 -0.00976 -0.00976 -0.82845 D39 1.18157 -0.00013 0.00000 -0.01008 -0.01009 1.17149 D40 -2.99668 -0.00011 0.00000 -0.00768 -0.00769 -3.00437 D41 0.96317 -0.00016 0.00000 -0.00404 -0.00405 0.95912 D42 2.96343 -0.00016 0.00000 -0.00437 -0.00438 2.95906 D43 -1.21482 -0.00014 0.00000 -0.00196 -0.00198 -1.21680 D44 -0.99275 0.00011 0.00000 -0.00028 -0.00024 -0.99299 D45 3.04174 0.00020 0.00000 0.00501 0.00499 3.04673 D46 1.02146 0.00009 0.00000 0.00025 0.00011 1.02157 D47 -3.10981 0.00003 0.00000 0.00020 0.00025 -3.10956 D48 0.92468 0.00012 0.00000 0.00548 0.00548 0.93016 D49 -1.09560 0.00001 0.00000 0.00072 0.00060 -1.09501 D50 1.12918 0.00003 0.00000 -0.00023 -0.00021 1.12897 D51 -1.11952 0.00012 0.00000 0.00505 0.00502 -1.11450 D52 -3.13980 0.00001 0.00000 0.00029 0.00014 -3.13966 D53 -0.00013 0.00000 0.00000 0.00094 0.00094 0.00082 D54 -2.09441 -0.00007 0.00000 -0.00120 -0.00120 -2.09560 D55 2.17069 -0.00007 0.00000 -0.00137 -0.00137 2.16933 D56 -2.17091 0.00007 0.00000 0.00321 0.00321 -2.16771 D57 2.01799 0.00000 0.00000 0.00106 0.00107 2.01906 D58 -0.00009 0.00000 0.00000 0.00089 0.00089 0.00080 D59 2.09417 0.00007 0.00000 0.00315 0.00315 2.09732 D60 -0.00011 0.00000 0.00000 0.00101 0.00100 0.00090 D61 -2.01819 0.00000 0.00000 0.00083 0.00083 -2.01736 D62 -2.16444 0.00022 0.00000 0.06473 0.06482 -2.09962 D63 2.00389 0.00016 0.00000 0.06507 0.06497 2.06886 D64 -0.08248 0.00009 0.00000 0.06728 0.06727 -0.01521 D65 2.16433 -0.00022 0.00000 -0.06426 -0.06435 2.09998 D66 -2.00402 -0.00016 0.00000 -0.06448 -0.06439 -2.06840 D67 0.08238 -0.00009 0.00000 -0.06682 -0.06681 0.01557 D68 -0.00021 0.00000 0.00000 0.00053 0.00053 0.00032 D69 -1.77105 0.00013 0.00000 -0.00139 -0.00138 -1.77242 D70 1.94665 0.00071 0.00000 0.00198 0.00202 1.94867 D71 1.77093 -0.00014 0.00000 0.00082 0.00081 1.77174 D72 0.00009 0.00000 0.00000 -0.00110 -0.00110 -0.00100 D73 -2.56539 0.00058 0.00000 0.00227 0.00230 -2.56309 D74 -1.94704 -0.00071 0.00000 -0.00067 -0.00071 -1.94775 D75 2.56531 -0.00058 0.00000 -0.00258 -0.00262 2.56270 D76 -0.00017 0.00000 0.00000 0.00078 0.00078 0.00061 D77 -1.93528 -0.00019 0.00000 -0.04173 -0.04171 -1.97699 D78 0.05165 -0.00006 0.00000 -0.04251 -0.04251 0.00914 D79 2.69346 -0.00058 0.00000 -0.04712 -0.04717 2.64629 D80 1.93554 0.00018 0.00000 0.04115 0.04113 1.97667 D81 -0.05138 0.00006 0.00000 0.04127 0.04128 -0.01010 D82 -2.69344 0.00058 0.00000 0.04761 0.04767 -2.64577 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178704 0.001800 NO RMS Displacement 0.023892 0.001200 NO Predicted change in Energy=-9.471782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729206 0.705649 1.518026 2 6 0 0.728813 -0.705841 1.517777 3 6 0 1.078754 -1.366451 0.353871 4 6 0 1.079706 1.366620 0.354578 5 1 0 0.244961 1.245868 2.328119 6 1 0 0.244283 -1.246110 2.327660 7 1 0 0.941461 -2.445150 0.297078 8 1 0 0.942654 2.445360 0.298077 9 6 0 2.114560 0.779110 -0.582973 10 1 0 1.973133 1.172402 -1.598661 11 1 0 3.103502 1.139267 -0.267312 12 6 0 2.114474 -0.779117 -0.582911 13 1 0 3.103067 -1.139399 -0.266342 14 1 0 1.973817 -1.172433 -1.598692 15 6 0 -2.517485 -0.000317 0.222914 16 6 0 -0.708617 0.691362 -0.941922 17 6 0 -0.708223 -0.690949 -0.942083 18 1 0 -3.540083 -0.000194 -0.184750 19 1 0 -0.351959 1.343002 -1.726978 20 1 0 -0.351858 -1.341852 -1.727920 21 1 0 -2.547990 -0.000626 1.319548 22 8 0 -1.815581 1.149450 -0.238168 23 8 0 -1.815549 -1.149633 -0.238987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402299 1.383309 0.000000 4 C 1.383237 2.402343 2.733072 0.000000 5 H 1.087465 2.167933 3.378917 2.146216 0.000000 6 H 2.167953 1.087460 2.146314 3.378956 2.491979 7 H 3.385749 2.135538 1.088882 3.814709 4.270112 8 H 2.135517 3.385774 3.814649 1.088878 2.458989 9 C 2.517697 2.922076 2.560079 1.514957 3.491092 10 H 3.388061 3.845559 3.325368 2.156636 4.290872 11 H 3.002123 3.497159 3.280868 2.129364 3.862497 12 C 2.921889 2.517602 1.515005 2.560043 4.008708 13 H 3.496196 3.001356 2.129334 3.280193 4.537565 14 H 3.845800 3.388233 2.156683 3.325881 4.925136 15 C 3.566049 3.565513 3.849209 3.850407 3.689983 16 C 2.849366 3.173090 3.018008 2.309759 3.451081 17 C 3.173141 2.848895 2.308481 3.018545 3.918423 18 H 4.650214 4.649732 4.846693 4.847835 4.711024 19 H 3.479252 3.986761 3.703783 2.526480 4.099947 20 H 3.987120 3.479499 2.526086 3.704321 4.848087 21 H 3.358308 3.357687 3.993906 3.995085 3.220487 22 O 3.123639 3.605466 3.880392 2.963308 3.292561 23 O 3.606237 3.123611 2.962344 3.881539 4.071137 6 7 8 9 10 6 H 0.000000 7 H 2.459068 0.000000 8 H 4.270115 4.890510 0.000000 9 C 4.008894 3.542104 2.219460 0.000000 10 H 4.924847 4.212464 2.505978 1.098319 0.000000 11 H 4.538616 4.223861 2.587433 1.098800 1.746804 12 C 3.491006 2.219460 3.542112 1.558227 2.204575 13 H 3.861720 2.587464 4.223322 2.181302 2.897629 14 H 4.291031 2.505895 4.213010 2.204543 2.344835 15 C 3.689081 4.236391 4.237871 4.765795 4.985886 16 C 3.918161 3.754409 2.709392 2.847258 2.802586 17 C 3.450607 2.708172 3.754974 3.202833 3.330592 18 H 4.710195 5.127787 5.129210 5.721965 5.811168 19 H 4.847587 4.485513 2.644252 2.776768 2.334871 20 H 4.100278 2.643966 4.485912 3.448565 3.426917 21 H 3.219365 4.381485 4.383018 5.095777 5.507494 22 O 4.070040 4.561679 3.094318 3.962581 4.025645 23 O 3.292399 3.093029 4.562904 4.391370 4.647006 11 12 13 14 15 11 H 0.000000 12 C 2.181279 0.000000 13 H 2.278666 1.098789 0.000000 14 H 2.897018 1.098313 1.746841 0.000000 15 C 5.756255 4.765598 5.755648 4.986371 0.000000 16 C 3.897175 3.203286 4.282177 3.331746 2.259926 17 C 4.281852 2.846822 3.896623 2.802909 2.260004 18 H 6.741099 5.721824 6.740615 5.811753 1.100862 19 H 3.756640 3.448995 4.498109 3.428280 3.208752 20 H 4.497648 2.776780 3.756822 2.335416 3.208646 21 H 5.979703 5.095485 5.978821 5.507812 1.097058 22 O 4.919180 4.391304 5.425193 4.647763 1.423809 23 O 5.425581 3.962404 4.918703 4.025992 1.423725 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 3.011438 3.011665 0.000000 19 H 1.080811 2.209059 3.787714 0.000000 20 H 2.208853 1.080838 3.787638 2.684854 0.000000 21 H 2.996062 2.996041 1.801988 3.988635 3.988602 22 O 1.389418 2.260267 2.073269 2.096713 3.250912 23 O 2.260238 1.389570 2.073203 3.251068 2.096726 21 22 23 21 H 0.000000 22 O 2.070164 0.000000 23 O 2.070198 2.299083 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 -0.795683 -0.706386 1.471935 2 6 0 -0.795075 0.705104 1.472510 3 6 0 -1.091267 1.366430 0.294180 4 6 0 -1.092645 -1.366641 0.293283 5 1 0 -0.349112 -1.247144 2.303040 6 1 0 -0.348055 1.244834 2.304034 7 1 0 -0.951362 2.445136 0.244348 8 1 0 -0.953306 -2.445373 0.242501 9 6 0 -2.083405 -0.778427 -0.690328 10 1 0 -1.895682 -1.171171 -1.698701 11 1 0 -3.085814 -1.138593 -0.420480 12 6 0 -2.083097 0.779800 -0.689373 13 1 0 -3.085096 1.140071 -0.418190 14 1 0 -1.896026 1.173663 -1.697424 15 6 0 2.506999 -0.000242 0.327226 16 6 0 0.753258 -0.690958 -0.919597 17 6 0 0.753071 0.691354 -0.918987 18 1 0 3.547189 -0.000310 -0.033193 19 1 0 0.432822 -1.342094 -1.720531 20 1 0 0.433151 1.342760 -1.719944 21 1 0 2.487265 -0.000557 1.424107 22 8 0 1.826775 -1.149630 -0.166163 23 8 0 1.827112 1.149453 -0.165671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293866 1.0021371 0.9342932 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8482803324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000305 0.002197 0.000101 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490276457 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114180 0.000062095 -0.000087551 2 6 0.000113590 -0.000070122 -0.000109763 3 6 0.000064187 -0.000018546 0.000103596 4 6 0.000042048 0.000027629 0.000076410 5 1 -0.000003683 0.000016244 -0.000026156 6 1 -0.000006869 -0.000015744 -0.000026935 7 1 -0.000006443 0.000013781 -0.000037207 8 1 0.000001608 -0.000011628 -0.000031790 9 6 -0.000059135 -0.000081229 -0.000034951 10 1 0.000024428 -0.000015318 0.000010036 11 1 -0.000042810 -0.000015265 0.000015740 12 6 -0.000078694 0.000078356 -0.000036906 13 1 -0.000040856 0.000015429 0.000017085 14 1 0.000025037 0.000015176 0.000009334 15 6 -0.000013100 0.000008547 0.000305158 16 6 -0.000064253 -0.000198050 -0.000069946 17 6 -0.000119742 0.000196633 -0.000104512 18 1 0.000007481 0.000000904 -0.000180667 19 1 0.000043971 0.000071379 0.000099851 20 1 0.000052066 -0.000073539 0.000109376 21 1 -0.000162945 -0.000000158 -0.000376357 22 8 0.000036058 -0.000162311 0.000187206 23 8 0.000073876 0.000155738 0.000188948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376357 RMS 0.000099692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371280 RMS 0.000069833 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07549 0.07932 0.08525 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10968 0.11804 Eigenvalues --- 0.11870 0.12685 0.14570 0.18640 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32073 0.32721 0.33949 0.35268 0.35277 Eigenvalues --- 0.35973 0.36064 0.37482 0.38793 0.39111 Eigenvalues --- 0.41540 0.41724 0.43842 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56191 0.56178 -0.17444 0.17428 0.15278 D82 R21 D6 D12 D37 1 -0.15271 -0.12458 0.11765 -0.11761 -0.11192 RFO step: Lambda0=2.210751282D-07 Lambda=-1.57110476D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03958560 RMS(Int)= 0.00176610 Iteration 2 RMS(Cart)= 0.00213036 RMS(Int)= 0.00050056 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61394 -0.00014 0.00000 0.00060 0.00052 2.61446 R3 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R4 2.61407 -0.00016 0.00000 -0.00061 -0.00069 2.61339 R5 2.05500 -0.00001 0.00000 -0.00030 -0.00030 2.05471 R6 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R7 2.86294 -0.00006 0.00000 -0.00055 -0.00044 2.86250 R8 4.36240 0.00003 0.00000 0.00763 0.00758 4.36998 R9 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05780 R10 2.86285 -0.00005 0.00000 0.00028 0.00039 2.86325 R11 4.36481 0.00002 0.00000 -0.01357 -0.01360 4.35121 R12 2.07552 -0.00002 0.00000 0.00002 0.00002 2.07555 R13 2.07643 -0.00004 0.00000 -0.00027 -0.00027 2.07617 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07641 -0.00004 0.00000 -0.00008 -0.00008 2.07633 R16 2.07551 -0.00002 0.00000 0.00014 0.00014 2.07565 R17 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R18 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 R19 2.69061 -0.00012 0.00000 -0.00347 -0.00353 2.68708 R20 2.69045 -0.00011 0.00000 -0.00197 -0.00208 2.68837 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04244 -0.00002 0.00000 0.00078 0.00078 2.04322 R23 2.62562 0.00006 0.00000 0.00134 0.00142 2.62704 R24 2.04249 -0.00002 0.00000 0.00033 0.00033 2.04281 R25 2.62591 0.00004 0.00000 -0.00129 -0.00130 2.62461 A1 2.06891 0.00000 0.00000 -0.00084 -0.00075 2.06815 A2 2.09068 0.00002 0.00000 0.00065 0.00059 2.09127 A3 2.09674 -0.00003 0.00000 0.00069 0.00065 2.09739 A4 2.06876 0.00001 0.00000 0.00051 0.00060 2.06935 A5 2.09072 0.00002 0.00000 0.00030 0.00024 2.09096 A6 2.09680 -0.00003 0.00000 0.00010 0.00006 2.09686 A7 2.07725 0.00002 0.00000 0.00025 0.00014 2.07739 A8 2.10374 -0.00002 0.00000 0.00199 0.00195 2.10569 A9 1.70801 0.00006 0.00000 -0.00543 -0.00530 1.70270 A10 2.02417 0.00000 0.00000 -0.00060 -0.00045 2.02372 A11 1.73452 0.00000 0.00000 0.00179 0.00182 1.73635 A12 1.63948 -0.00007 0.00000 -0.00010 -0.00027 1.63921 A13 2.07733 0.00002 0.00000 -0.00042 -0.00053 2.07679 A14 2.10401 -0.00002 0.00000 -0.00061 -0.00066 2.10336 A15 1.70746 0.00006 0.00000 -0.00051 -0.00038 1.70708 A16 2.02424 0.00000 0.00000 -0.00123 -0.00109 2.02314 A17 1.73458 0.00000 0.00000 0.00159 0.00162 1.73620 A18 1.63898 -0.00007 0.00000 0.00445 0.00429 1.64327 A19 1.92354 0.00002 0.00000 -0.00012 -0.00011 1.92343 A20 1.88588 -0.00002 0.00000 -0.00039 -0.00038 1.88550 A21 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A22 1.83816 0.00000 0.00000 0.00027 0.00027 1.83842 A23 1.93704 -0.00001 0.00000 -0.00023 -0.00019 1.93685 A24 1.90478 0.00000 0.00000 0.00050 0.00049 1.90527 A25 1.96898 0.00002 0.00000 0.00002 -0.00004 1.96894 A26 1.88580 -0.00003 0.00000 0.00047 0.00048 1.88628 A27 1.92356 0.00002 0.00000 -0.00030 -0.00028 1.92328 A28 1.90482 0.00000 0.00000 0.00013 0.00012 1.90494 A29 1.93701 -0.00001 0.00000 0.00012 0.00016 1.93717 A30 1.83823 0.00001 0.00000 -0.00045 -0.00046 1.83778 A31 1.92233 0.00000 0.00000 -0.00068 -0.00072 1.92162 A32 1.91550 -0.00001 0.00000 0.00210 0.00274 1.91824 A33 1.91551 -0.00001 0.00000 0.00205 0.00269 1.91820 A34 1.91521 0.00006 0.00000 -0.00127 -0.00056 1.91465 A35 1.91536 0.00006 0.00000 -0.00272 -0.00201 1.91336 A36 1.87945 -0.00010 0.00000 0.00054 -0.00217 1.87727 A37 1.86732 0.00000 0.00000 0.00279 0.00280 1.87012 A38 1.54675 -0.00014 0.00000 0.00259 0.00248 1.54924 A39 1.80920 0.00018 0.00000 -0.00651 -0.00597 1.80323 A40 2.21772 0.00008 0.00000 -0.00108 -0.00084 2.21688 A41 1.90708 -0.00006 0.00000 -0.00160 -0.00246 1.90462 A42 2.01754 -0.00004 0.00000 0.00302 0.00349 2.02104 A43 1.86792 0.00000 0.00000 -0.00260 -0.00257 1.86535 A44 1.54751 -0.00014 0.00000 -0.00454 -0.00464 1.54287 A45 1.80927 0.00017 0.00000 -0.00713 -0.00660 1.80267 A46 2.21730 0.00009 0.00000 0.00277 0.00299 2.22029 A47 1.90689 -0.00005 0.00000 0.00017 -0.00077 1.90613 A48 2.01732 -0.00004 0.00000 0.00509 0.00554 2.02287 A49 1.86559 0.00010 0.00000 0.00185 -0.00151 1.86409 A50 1.86562 0.00011 0.00000 0.00159 -0.00195 1.86367 D1 -0.00020 0.00000 0.00000 0.00181 0.00181 0.00160 D2 -2.89507 0.00002 0.00000 -0.00234 -0.00229 -2.89736 D3 2.89487 -0.00002 0.00000 0.00418 0.00413 2.89899 D4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D5 2.98567 0.00000 0.00000 0.00396 0.00390 2.98957 D6 -0.58536 0.00000 0.00000 -0.00230 -0.00231 -0.58768 D7 1.14717 -0.00004 0.00000 0.00251 0.00237 1.14954 D8 0.09148 0.00001 0.00000 0.00159 0.00158 0.09306 D9 2.80363 0.00002 0.00000 -0.00467 -0.00463 2.79900 D10 -1.74702 -0.00003 0.00000 0.00014 0.00005 -1.74697 D11 -2.98607 0.00000 0.00000 -0.00016 -0.00009 -2.98616 D12 0.58608 0.00000 0.00000 -0.00431 -0.00431 0.58178 D13 -1.14732 0.00004 0.00000 -0.00130 -0.00115 -1.14847 D14 -0.09209 -0.00001 0.00000 0.00403 0.00404 -0.08804 D15 -2.80312 -0.00002 0.00000 -0.00012 -0.00017 -2.80329 D16 1.74666 0.00003 0.00000 0.00289 0.00299 1.74965 D17 -0.55561 0.00000 0.00000 0.00750 0.00753 -0.54808 D18 1.55171 -0.00001 0.00000 0.00799 0.00798 1.55969 D19 -2.73148 -0.00001 0.00000 0.00756 0.00756 -2.72392 D20 3.00406 -0.00001 0.00000 0.00329 0.00333 3.00738 D21 -1.17181 -0.00002 0.00000 0.00378 0.00378 -1.16803 D22 0.82818 -0.00002 0.00000 0.00335 0.00336 0.83154 D23 1.21630 0.00003 0.00000 0.00143 0.00149 1.21779 D24 -2.95957 0.00002 0.00000 0.00192 0.00194 -2.95762 D25 -0.95958 0.00002 0.00000 0.00149 0.00152 -0.95805 D26 0.99245 -0.00003 0.00000 0.00414 0.00398 0.99643 D27 -3.04731 0.00001 0.00000 0.00485 0.00491 -3.04240 D28 -1.02217 -0.00005 0.00000 0.00828 0.00887 -1.01330 D29 3.10908 0.00000 0.00000 0.00337 0.00314 3.11222 D30 -0.93068 0.00004 0.00000 0.00408 0.00407 -0.92661 D31 1.09446 -0.00002 0.00000 0.00750 0.00802 1.10248 D32 -1.12942 -0.00001 0.00000 0.00302 0.00291 -1.12651 D33 1.11401 0.00003 0.00000 0.00373 0.00384 1.11785 D34 3.13915 -0.00003 0.00000 0.00716 0.00780 -3.13624 D35 2.73013 0.00001 0.00000 0.00533 0.00533 2.73546 D36 -1.55312 0.00001 0.00000 0.00538 0.00538 -1.54774 D37 0.55421 0.00000 0.00000 0.00573 0.00570 0.55991 D38 -0.82845 0.00002 0.00000 -0.00056 -0.00057 -0.82902 D39 1.17149 0.00002 0.00000 -0.00052 -0.00052 1.17097 D40 -3.00437 0.00001 0.00000 -0.00016 -0.00020 -3.00457 D41 0.95912 -0.00002 0.00000 0.00331 0.00327 0.96239 D42 2.95906 -0.00001 0.00000 0.00335 0.00332 2.96238 D43 -1.21680 -0.00002 0.00000 0.00371 0.00364 -1.21316 D44 -0.99299 0.00003 0.00000 0.00115 0.00131 -0.99167 D45 3.04673 -0.00001 0.00000 0.00075 0.00068 3.04741 D46 1.02157 0.00005 0.00000 -0.00245 -0.00301 1.01855 D47 -3.10956 0.00000 0.00000 0.00132 0.00155 -3.10801 D48 0.93016 -0.00004 0.00000 0.00092 0.00092 0.93108 D49 -1.09501 0.00001 0.00000 -0.00228 -0.00277 -1.09778 D50 1.12897 0.00001 0.00000 0.00135 0.00145 1.13042 D51 -1.11450 -0.00003 0.00000 0.00095 0.00082 -1.11368 D52 -3.13966 0.00002 0.00000 -0.00225 -0.00287 3.14065 D53 0.00082 0.00000 0.00000 -0.00775 -0.00775 -0.00693 D54 -2.09560 0.00002 0.00000 -0.00844 -0.00842 -2.10402 D55 2.16933 0.00003 0.00000 -0.00804 -0.00802 2.16130 D56 -2.16771 -0.00003 0.00000 -0.00741 -0.00742 -2.17513 D57 2.01906 0.00000 0.00000 -0.00810 -0.00809 2.01097 D58 0.00080 0.00000 0.00000 -0.00769 -0.00770 -0.00689 D59 2.09732 -0.00002 0.00000 -0.00790 -0.00792 2.08940 D60 0.00090 0.00000 0.00000 -0.00859 -0.00859 -0.00769 D61 -2.01736 0.00000 0.00000 -0.00819 -0.00819 -2.02555 D62 -2.09962 0.00019 0.00000 0.13239 0.13277 -1.96685 D63 2.06886 0.00016 0.00000 0.13270 0.13227 2.20113 D64 -0.01521 0.00010 0.00000 0.13638 0.13628 0.12107 D65 2.09998 -0.00019 0.00000 -0.13572 -0.13610 1.96387 D66 -2.06840 -0.00016 0.00000 -0.13698 -0.13656 -2.20497 D67 0.01557 -0.00011 0.00000 -0.13974 -0.13965 -0.12408 D68 0.00032 0.00000 0.00000 -0.00310 -0.00310 -0.00278 D69 -1.77242 0.00015 0.00000 0.00384 0.00387 -1.76856 D70 1.94867 0.00017 0.00000 -0.01257 -0.01236 1.93632 D71 1.77174 -0.00014 0.00000 0.00219 0.00216 1.77390 D72 -0.00100 0.00001 0.00000 0.00913 0.00913 0.00812 D73 -2.56309 0.00003 0.00000 -0.00729 -0.00710 -2.57019 D74 -1.94775 -0.00018 0.00000 0.00380 0.00358 -1.94417 D75 2.56270 -0.00003 0.00000 0.01075 0.01054 2.57324 D76 0.00061 -0.00001 0.00000 -0.00567 -0.00568 -0.00508 D77 -1.97699 -0.00013 0.00000 -0.08112 -0.08097 -2.05796 D78 0.00914 -0.00006 0.00000 -0.08180 -0.08171 -0.07257 D79 2.64629 -0.00005 0.00000 -0.08168 -0.08179 2.56450 D80 1.97667 0.00013 0.00000 0.08439 0.08421 2.06088 D81 -0.01010 0.00007 0.00000 0.09077 0.09065 0.08055 D82 -2.64577 0.00005 0.00000 0.07706 0.07712 -2.56865 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301396 0.001800 NO RMS Displacement 0.039471 0.001200 NO Predicted change in Energy=-9.059299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756848 0.704359 1.524713 2 6 0 0.759635 -0.706938 1.524797 3 6 0 1.097612 -1.367610 0.357828 4 6 0 1.090699 1.365028 0.355880 5 1 0 0.284247 1.244163 2.341657 6 1 0 0.289042 -1.248232 2.341970 7 1 0 0.962070 -2.446678 0.303351 8 1 0 0.953949 2.444003 0.301969 9 6 0 2.116761 0.779313 -0.592728 10 1 0 1.965271 1.174256 -1.606337 11 1 0 3.108298 1.139441 -0.285782 12 6 0 2.116792 -0.778597 -0.595518 13 1 0 3.110860 -1.139457 -0.297439 14 1 0 1.958342 -1.170260 -1.609396 15 6 0 -2.554170 0.002948 0.197115 16 6 0 -0.710649 0.690848 -0.909987 17 6 0 -0.714199 -0.691448 -0.910154 18 1 0 -3.526753 0.002337 -0.323148 19 1 0 -0.367158 1.341032 -1.702655 20 1 0 -0.368596 -1.346016 -1.697988 21 1 0 -2.707482 0.004255 1.282059 22 8 0 -1.802883 1.149064 -0.182229 23 8 0 -1.803490 -1.145793 -0.178029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411300 0.000000 3 C 2.402248 1.382944 0.000000 4 C 1.383514 2.401877 2.732647 0.000000 5 H 1.087262 2.167959 3.379127 2.146691 0.000000 6 H 2.167802 1.087303 2.145893 3.378807 2.492400 7 H 3.385686 2.135323 1.088911 3.814237 4.270414 8 H 2.135488 3.385483 3.814728 1.088941 2.459358 9 C 2.517645 2.921412 2.559590 1.515164 3.490675 10 H 3.388888 3.846616 3.327440 2.156749 4.291548 11 H 2.999417 3.493355 3.277559 2.129160 3.858713 12 C 2.923010 2.518481 1.514772 2.559913 4.009585 13 H 3.501609 3.005973 2.129459 3.283340 4.542709 14 H 3.844531 3.387437 2.156333 3.323070 4.923703 15 C 3.635565 3.639778 3.903814 3.894296 3.767796 16 C 2.842796 3.169182 3.019008 2.302562 3.445165 17 C 3.168727 2.846298 2.312494 3.014895 3.913791 18 H 4.717696 4.721344 4.870855 4.861982 4.813215 19 H 3.476298 3.985009 3.705116 2.522596 4.097582 20 H 3.982017 3.473855 2.525195 3.701038 4.842929 21 H 3.542684 3.547621 4.149090 4.139528 3.407428 22 O 3.108639 3.595161 3.877909 2.951104 3.276455 23 O 3.588555 3.108347 2.958502 3.868542 4.052081 6 7 8 9 10 6 H 0.000000 7 H 2.458700 0.000000 8 H 4.270398 4.890687 0.000000 9 C 4.007986 3.541650 2.218965 0.000000 10 H 4.926187 4.214793 2.505326 1.098331 0.000000 11 H 4.533681 4.220618 2.586223 1.098659 1.746879 12 C 3.491427 2.218973 3.541587 1.557913 2.204166 13 H 3.865355 2.585937 4.225250 2.181079 2.894626 14 H 4.290214 2.506073 4.210109 2.204437 2.344528 15 C 3.774878 4.286712 4.275119 4.800437 5.004973 16 C 3.915946 3.756893 2.704307 2.846529 2.806979 17 C 3.448595 2.713541 3.752734 3.205968 3.338424 18 H 4.819446 5.151670 5.140933 5.703123 5.760407 19 H 4.847049 4.487500 2.642043 2.778007 2.340367 20 H 4.094302 2.643385 4.484774 3.451902 3.436148 21 H 3.416327 4.520017 4.507663 5.233437 5.616614 22 O 4.061374 4.561810 3.084062 3.958388 4.028361 23 O 3.277130 3.093922 4.551978 4.387070 4.650403 11 12 13 14 15 11 H 0.000000 12 C 2.181258 0.000000 13 H 2.278929 1.098745 0.000000 14 H 2.899840 1.098387 1.746562 0.000000 15 C 5.795546 4.801768 5.800193 5.000266 0.000000 16 C 3.895538 3.201965 4.281257 3.328123 2.257754 17 C 4.284095 2.849755 3.899641 2.803689 2.256929 18 H 6.731886 5.703827 6.735151 5.754622 1.102992 19 H 3.758585 3.447984 4.497118 3.423921 3.191022 20 H 4.501179 2.777510 3.756437 2.335247 3.191842 21 H 6.129442 5.235625 6.136448 5.613368 1.095723 22 O 4.912281 4.387543 5.421759 4.643584 1.421942 23 O 5.418447 3.959513 4.915804 4.025020 1.422624 16 17 18 19 20 16 C 0.000000 17 C 1.382300 0.000000 18 H 2.957849 2.955736 0.000000 19 H 1.081226 2.208952 3.698403 0.000000 20 H 2.210602 1.081011 3.698945 2.687053 0.000000 21 H 3.043652 3.043514 1.802192 4.021518 4.021728 22 O 1.390168 2.258892 2.075228 2.099965 3.252711 23 O 2.259052 1.388882 2.075788 3.251436 2.099830 21 22 23 21 H 0.000000 22 O 2.067131 0.000000 23 O 2.066802 2.294862 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 -0.808349 -0.700547 1.472939 2 6 0 -0.813152 0.710737 1.468296 3 6 0 -1.105162 1.367130 0.286597 4 6 0 -1.094276 -1.365486 0.293867 5 1 0 -0.368007 -1.236988 2.309879 6 1 0 -0.376368 1.255384 2.301846 7 1 0 -0.969092 2.446227 0.234051 8 1 0 -0.953941 -2.444414 0.248993 9 6 0 -2.082441 -0.784419 -0.696898 10 1 0 -1.889997 -1.182379 -1.702346 11 1 0 -3.084938 -1.145103 -0.428644 12 6 0 -2.084585 0.773472 -0.704783 13 1 0 -3.090285 1.133740 -0.447849 14 1 0 -1.886298 1.162123 -1.712795 15 6 0 2.552078 0.001751 0.276429 16 6 0 0.755261 -0.692571 -0.901203 17 6 0 0.756841 0.689721 -0.905750 18 1 0 3.544675 0.002206 -0.204552 19 1 0 0.444653 -1.345831 -1.704834 20 1 0 0.442068 1.341218 -1.708902 21 1 0 2.661908 0.004168 1.366631 22 8 0 1.818189 -1.146746 -0.128884 23 8 0 1.815352 1.148111 -0.132170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399398 0.9974915 0.9284040 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5627344199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001829 0.000523 -0.000706 Ang= 0.23 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=164758057. 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) = -500.490422617 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090569 0.000215083 -0.000229760 2 6 0.000122532 -0.000156680 -0.000044820 3 6 -0.000075394 -0.000089773 0.000037613 4 6 0.000114507 0.000013759 0.000244869 5 1 -0.000147626 -0.000006813 -0.000065575 6 1 -0.000121571 0.000001989 -0.000058809 7 1 0.000001821 0.000003962 0.000011787 8 1 -0.000073191 -0.000021198 -0.000036086 9 6 -0.000287270 -0.000060795 -0.000074452 10 1 -0.000005777 -0.000020759 0.000002363 11 1 0.000002703 0.000022162 0.000036701 12 6 -0.000127065 0.000085886 -0.000061381 13 1 -0.000014598 -0.000024725 0.000030501 14 1 -0.000009889 0.000022749 0.000008879 15 6 -0.000053347 -0.000097177 0.000168382 16 6 -0.000138852 0.000051554 -0.000717510 17 6 0.000384030 -0.000035768 -0.000465324 18 1 0.000221583 -0.000016395 -0.000314249 19 1 0.000231427 -0.000005894 0.000120990 20 1 0.000160345 0.000027305 0.000044507 21 1 0.000089243 0.000014319 -0.000218593 22 8 0.000010582 0.000509256 0.000797843 23 8 -0.000374765 -0.000432049 0.000782122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797843 RMS 0.000224931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550719 RMS 0.000109350 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00014 0.00027 0.00192 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07548 0.07929 0.08525 0.09190 0.09482 Eigenvalues --- 0.09508 0.10038 0.10656 0.10963 0.11805 Eigenvalues --- 0.11873 0.12669 0.14568 0.18628 0.18992 Eigenvalues --- 0.23390 0.25509 0.25890 0.25956 0.28655 Eigenvalues --- 0.29606 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35267 0.35276 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39098 Eigenvalues --- 0.41537 0.41663 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D79 1 0.56183 0.56165 0.17478 -0.17472 0.15258 D82 R21 D12 D6 D17 1 -0.15215 -0.12434 -0.11771 0.11763 0.11200 RFO step: Lambda0=4.740347358D-09 Lambda=-4.96746263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06075199 RMS(Int)= 0.02674561 Iteration 2 RMS(Cart)= 0.03593630 RMS(Int)= 0.00366522 Iteration 3 RMS(Cart)= 0.00181250 RMS(Int)= 0.00328293 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00328293 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00328293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00037 -0.00112 2.66585 R2 2.61446 -0.00022 0.00000 -0.00533 -0.00567 2.60879 R3 2.05463 0.00001 0.00000 -0.00046 -0.00046 2.05417 R4 2.61339 -0.00009 0.00000 0.00311 0.00273 2.61612 R5 2.05471 0.00001 0.00000 -0.00109 -0.00109 2.05361 R6 2.05774 0.00000 0.00000 0.00039 0.00039 2.05813 R7 2.86250 -0.00007 0.00000 0.00203 0.00280 2.86530 R8 4.36998 -0.00028 0.00000 -0.08747 -0.08772 4.28226 R9 2.05780 -0.00001 0.00000 -0.00014 -0.00014 2.05766 R10 2.86325 -0.00013 0.00000 -0.00352 -0.00281 2.86043 R11 4.35121 -0.00028 0.00000 0.04942 0.04899 4.40020 R12 2.07555 -0.00001 0.00000 0.00041 0.00041 2.07596 R13 2.07617 0.00002 0.00000 0.00078 0.00078 2.07695 R14 2.94403 0.00002 0.00000 -0.00046 0.00143 2.94546 R15 2.07633 0.00000 0.00000 -0.00055 -0.00055 2.07577 R16 2.07565 -0.00001 0.00000 -0.00008 -0.00008 2.07557 R17 2.08435 -0.00005 0.00000 0.00869 0.00869 2.09304 R18 2.07062 -0.00023 0.00000 -0.00668 -0.00668 2.06394 R19 2.68708 0.00014 0.00000 0.00078 -0.00036 2.68672 R20 2.68837 0.00000 0.00000 -0.00986 -0.00997 2.67840 R21 2.61217 0.00021 0.00000 0.00162 0.00124 2.61341 R22 2.04322 -0.00002 0.00000 -0.00035 -0.00035 2.04287 R23 2.62704 0.00033 0.00000 -0.00260 -0.00299 2.62405 R24 2.04281 0.00000 0.00000 0.00270 0.00270 2.04552 R25 2.62461 0.00055 0.00000 0.01585 0.01674 2.64135 A1 2.06815 0.00004 0.00000 0.00419 0.00475 2.07290 A2 2.09127 -0.00001 0.00000 -0.00164 -0.00200 2.08927 A3 2.09739 -0.00004 0.00000 -0.00169 -0.00195 2.09543 A4 2.06935 -0.00001 0.00000 -0.00437 -0.00388 2.06547 A5 2.09096 0.00002 0.00000 0.00067 0.00033 2.09129 A6 2.09686 -0.00003 0.00000 0.00150 0.00125 2.09811 A7 2.07739 0.00001 0.00000 -0.00317 -0.00378 2.07361 A8 2.10569 -0.00002 0.00000 -0.00418 -0.00471 2.10097 A9 1.70270 -0.00004 0.00000 0.00494 0.00567 1.70838 A10 2.02372 0.00004 0.00000 -0.00289 -0.00206 2.02166 A11 1.73635 0.00002 0.00000 0.00161 0.00183 1.73817 A12 1.63921 -0.00005 0.00000 0.01831 0.01733 1.65655 A13 2.07679 0.00001 0.00000 0.00178 0.00095 2.07774 A14 2.10336 0.00001 0.00000 0.01019 0.00956 2.11292 A15 1.70708 -0.00003 0.00000 -0.02597 -0.02522 1.68186 A16 2.02314 0.00003 0.00000 0.00245 0.00328 2.02642 A17 1.73620 -0.00002 0.00000 -0.00032 -0.00003 1.73617 A18 1.64327 -0.00005 0.00000 -0.00707 -0.00808 1.63519 A19 1.92343 0.00000 0.00000 -0.00086 -0.00074 1.92270 A20 1.88550 -0.00005 0.00000 0.00247 0.00261 1.88812 A21 1.96893 0.00005 0.00000 0.00015 -0.00028 1.96865 A22 1.83842 0.00002 0.00000 -0.00202 -0.00209 1.83634 A23 1.93685 -0.00001 0.00000 0.00084 0.00110 1.93795 A24 1.90527 -0.00001 0.00000 -0.00068 -0.00068 1.90458 A25 1.96894 0.00002 0.00000 -0.00032 -0.00066 1.96827 A26 1.88628 -0.00003 0.00000 -0.00119 -0.00110 1.88518 A27 1.92328 0.00000 0.00000 -0.00118 -0.00107 1.92221 A28 1.90494 0.00000 0.00000 0.00209 0.00206 1.90700 A29 1.93717 0.00000 0.00000 -0.00122 -0.00098 1.93618 A30 1.83778 0.00001 0.00000 0.00203 0.00198 1.83976 A31 1.92162 0.00022 0.00000 0.00736 0.00709 1.92870 A32 1.91824 -0.00017 0.00000 0.00496 0.00887 1.92711 A33 1.91820 -0.00018 0.00000 0.00516 0.00899 1.92719 A34 1.91465 -0.00014 0.00000 -0.01065 -0.00558 1.90907 A35 1.91336 -0.00014 0.00000 -0.00040 0.00464 1.91799 A36 1.87727 0.00041 0.00000 -0.00680 -0.02498 1.85229 A37 1.87012 0.00000 0.00000 -0.01676 -0.01642 1.85370 A38 1.54924 -0.00003 0.00000 -0.02514 -0.02518 1.52405 A39 1.80323 -0.00023 0.00000 -0.03226 -0.02876 1.77447 A40 2.21688 0.00000 0.00000 0.01645 0.01687 2.23375 A41 1.90462 0.00008 0.00000 0.00149 -0.00540 1.89922 A42 2.02104 0.00005 0.00000 0.02389 0.02611 2.04715 A43 1.86535 0.00002 0.00000 0.01865 0.01863 1.88398 A44 1.54287 0.00000 0.00000 0.02105 0.02069 1.56356 A45 1.80267 -0.00015 0.00000 -0.02403 -0.01992 1.78275 A46 2.22029 -0.00002 0.00000 -0.00896 -0.00811 2.21218 A47 1.90613 0.00003 0.00000 -0.01111 -0.01655 1.88958 A48 2.02287 0.00007 0.00000 0.01012 0.01301 2.03588 A49 1.86409 -0.00026 0.00000 -0.01892 -0.04218 1.82190 A50 1.86367 -0.00028 0.00000 -0.01553 -0.03618 1.82749 D1 0.00160 -0.00002 0.00000 -0.01518 -0.01517 -0.01357 D2 -2.89736 0.00004 0.00000 -0.00531 -0.00502 -2.90238 D3 2.89899 -0.00006 0.00000 -0.01150 -0.01181 2.88719 D4 0.00003 0.00000 0.00000 -0.00163 -0.00165 -0.00162 D5 2.98957 -0.00002 0.00000 -0.01215 -0.01253 2.97704 D6 -0.58768 0.00010 0.00000 0.02568 0.02574 -0.56193 D7 1.14954 0.00003 0.00000 0.00361 0.00257 1.15211 D8 0.09306 0.00001 0.00000 -0.01585 -0.01591 0.07715 D9 2.79900 0.00014 0.00000 0.02198 0.02236 2.82137 D10 -1.74697 0.00006 0.00000 -0.00009 -0.00081 -1.74778 D11 -2.98616 0.00001 0.00000 -0.01203 -0.01167 -2.99783 D12 0.58178 -0.00008 0.00000 0.01577 0.01578 0.59756 D13 -1.14847 0.00001 0.00000 -0.00803 -0.00716 -1.15563 D14 -0.08804 -0.00004 0.00000 -0.02206 -0.02200 -0.11004 D15 -2.80329 -0.00013 0.00000 0.00575 0.00545 -2.79784 D16 1.74965 -0.00004 0.00000 -0.01806 -0.01749 1.73216 D17 -0.54808 0.00008 0.00000 -0.02885 -0.02867 -0.57675 D18 1.55969 0.00007 0.00000 -0.02724 -0.02726 1.53244 D19 -2.72392 0.00007 0.00000 -0.02611 -0.02608 -2.75000 D20 3.00738 0.00000 0.00000 -0.00181 -0.00162 3.00576 D21 -1.16803 -0.00001 0.00000 -0.00020 -0.00021 -1.16824 D22 0.83154 -0.00001 0.00000 0.00093 0.00097 0.83251 D23 1.21779 -0.00001 0.00000 -0.01251 -0.01222 1.20557 D24 -2.95762 -0.00002 0.00000 -0.01090 -0.01081 -2.96843 D25 -0.95805 -0.00002 0.00000 -0.00977 -0.00963 -0.96768 D26 0.99643 -0.00001 0.00000 -0.00836 -0.00950 0.98693 D27 -3.04240 -0.00003 0.00000 -0.00635 -0.00592 -3.04832 D28 -1.01330 0.00002 0.00000 0.00728 0.01065 -1.00266 D29 3.11222 0.00000 0.00000 -0.00989 -0.01140 3.10081 D30 -0.92661 -0.00003 0.00000 -0.00789 -0.00782 -0.93443 D31 1.10248 0.00003 0.00000 0.00574 0.00874 1.11123 D32 -1.12651 0.00003 0.00000 -0.00852 -0.00924 -1.13575 D33 1.11785 0.00001 0.00000 -0.00651 -0.00566 1.11219 D34 -3.13624 0.00006 0.00000 0.00712 0.01090 -3.12534 D35 2.73546 -0.00007 0.00000 -0.03760 -0.03773 2.69773 D36 -1.54774 -0.00007 0.00000 -0.03909 -0.03915 -1.58689 D37 0.55991 -0.00009 0.00000 -0.03816 -0.03840 0.52151 D38 -0.82902 0.00005 0.00000 -0.00112 -0.00114 -0.83016 D39 1.17097 0.00004 0.00000 -0.00260 -0.00257 1.16840 D40 -3.00457 0.00003 0.00000 -0.00167 -0.00182 -3.00638 D41 0.96239 0.00000 0.00000 -0.00466 -0.00475 0.95763 D42 2.96238 0.00000 0.00000 -0.00615 -0.00618 2.95620 D43 -1.21316 -0.00002 0.00000 -0.00522 -0.00542 -1.21858 D44 -0.99167 0.00000 0.00000 -0.01748 -0.01639 -1.00806 D45 3.04741 0.00001 0.00000 -0.02192 -0.02210 3.02531 D46 1.01855 -0.00001 0.00000 -0.03721 -0.04099 0.97756 D47 -3.10801 0.00001 0.00000 -0.01203 -0.01056 -3.11857 D48 0.93108 0.00002 0.00000 -0.01647 -0.01628 0.91480 D49 -1.09778 0.00000 0.00000 -0.03176 -0.03517 -1.13294 D50 1.13042 -0.00001 0.00000 -0.01291 -0.01213 1.11830 D51 -1.11368 0.00000 0.00000 -0.01734 -0.01784 -1.13152 D52 3.14065 -0.00002 0.00000 -0.03264 -0.03673 3.10392 D53 -0.00693 0.00001 0.00000 0.03758 0.03754 0.03061 D54 -2.10402 0.00004 0.00000 0.03785 0.03794 -2.06608 D55 2.16130 0.00002 0.00000 0.03484 0.03488 2.19619 D56 -2.17513 -0.00002 0.00000 0.03795 0.03788 -2.13725 D57 2.01097 0.00001 0.00000 0.03822 0.03828 2.04925 D58 -0.00689 -0.00001 0.00000 0.03521 0.03522 0.02833 D59 2.08940 -0.00002 0.00000 0.04032 0.04019 2.12959 D60 -0.00769 0.00000 0.00000 0.04059 0.04059 0.03290 D61 -2.02555 -0.00001 0.00000 0.03758 0.03753 -1.98802 D62 -1.96685 0.00024 0.00000 0.35328 0.35560 -1.61126 D63 2.20113 0.00016 0.00000 0.34782 0.34472 2.54585 D64 0.12107 0.00017 0.00000 0.35827 0.35650 0.47757 D65 1.96387 -0.00019 0.00000 -0.33199 -0.33442 1.62946 D66 -2.20497 -0.00011 0.00000 -0.31985 -0.31673 -2.52169 D67 -0.12408 -0.00013 0.00000 -0.33685 -0.33524 -0.45932 D68 -0.00278 -0.00001 0.00000 0.01503 0.01504 0.01226 D69 -1.76856 -0.00001 0.00000 -0.02455 -0.02444 -1.79299 D70 1.93632 -0.00016 0.00000 -0.00866 -0.00663 1.92968 D71 1.77390 -0.00005 0.00000 -0.02483 -0.02483 1.74907 D72 0.00812 -0.00005 0.00000 -0.06441 -0.06430 -0.05618 D73 -2.57019 -0.00020 0.00000 -0.04853 -0.04650 -2.61668 D74 -1.94417 0.00022 0.00000 0.05989 0.05821 -1.88596 D75 2.57324 0.00022 0.00000 0.02031 0.01874 2.59197 D76 -0.00508 0.00006 0.00000 0.03620 0.03654 0.03147 D77 -2.05796 -0.00004 0.00000 -0.21112 -0.20794 -2.26591 D78 -0.07257 -0.00012 0.00000 -0.24512 -0.24190 -0.31447 D79 2.56450 0.00010 0.00000 -0.17269 -0.17092 2.39357 D80 2.06088 -0.00002 0.00000 0.19318 0.19074 2.25162 D81 0.08055 0.00002 0.00000 0.18814 0.18561 0.26616 D82 -2.56865 -0.00008 0.00000 0.20792 0.20774 -2.36091 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.634237 0.001800 NO RMS Displacement 0.093236 0.001200 NO Predicted change in Energy=-4.938493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824125 0.711102 1.538279 2 6 0 0.811350 -0.699548 1.537522 3 6 0 1.101834 -1.358803 0.355348 4 6 0 1.140453 1.373290 0.368980 5 1 0 0.376224 1.253416 2.367067 6 1 0 0.355664 -1.236323 2.365287 7 1 0 0.962738 -2.437979 0.308370 8 1 0 1.002433 2.452192 0.318490 9 6 0 2.113860 0.779031 -0.626285 10 1 0 1.910797 1.168388 -1.633249 11 1 0 3.122079 1.138028 -0.376125 12 6 0 2.110067 -0.779612 -0.617803 13 1 0 3.106285 -1.142869 -0.331113 14 1 0 1.933545 -1.177128 -1.626357 15 6 0 -2.605970 -0.014603 0.136562 16 6 0 -0.735237 0.690370 -0.829876 17 6 0 -0.713337 -0.692408 -0.826250 18 1 0 -3.401359 -0.008947 -0.634200 19 1 0 -0.413357 1.358819 -1.616148 20 1 0 -0.410076 -1.337455 -1.640883 21 1 0 -3.043105 -0.017954 1.137450 22 8 0 -1.767082 1.124129 -0.008100 23 8 0 -1.766884 -1.145117 -0.027016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410709 0.000000 3 C 2.400199 1.384390 0.000000 4 C 1.380513 2.402178 2.732400 0.000000 5 H 1.087018 2.165998 3.375976 2.142608 0.000000 6 H 2.166994 1.086724 2.147469 3.378049 2.489824 7 H 3.383579 2.134450 1.089117 3.815892 4.267157 8 H 2.133324 3.384674 3.812469 1.088865 2.454764 9 C 2.520589 2.926567 2.560886 1.513677 3.493505 10 H 3.383572 3.840802 3.315967 2.155072 4.285403 11 H 3.021225 3.518267 3.294026 2.130110 3.883057 12 C 2.919686 2.517639 1.516251 2.559077 4.006103 13 H 3.484264 2.992501 2.129714 3.268896 4.524996 14 H 3.848525 3.390802 2.156827 3.333915 4.927497 15 C 3.775845 3.756316 3.950006 4.001993 3.934019 16 C 2.835524 3.150933 2.996447 2.328486 3.431153 17 C 3.150338 2.812853 2.266077 3.021957 3.894952 18 H 4.805502 4.789595 4.804172 4.852320 4.987113 19 H 3.449827 3.960103 3.683486 2.520966 4.062087 20 H 3.978305 3.464256 2.504250 3.713735 4.836791 21 H 3.955712 3.934648 4.426069 4.475295 3.849695 22 O 3.045691 3.516114 3.811526 2.942454 3.201858 23 O 3.550919 3.048541 2.901966 3.866755 4.009676 6 7 8 9 10 6 H 0.000000 7 H 2.458337 0.000000 8 H 4.267648 4.890342 0.000000 9 C 4.012780 3.542290 2.219761 0.000000 10 H 4.918268 4.204115 2.506504 1.098549 0.000000 11 H 4.561352 4.233098 2.588902 1.099074 1.745991 12 C 3.490750 2.219086 3.542323 1.558671 2.205798 13 H 3.852950 2.584772 4.215761 2.183056 2.909752 14 H 4.292601 2.505071 4.221535 2.204362 2.345636 15 C 3.902702 4.317168 4.374785 4.846502 4.993284 16 C 3.887322 3.737016 2.728050 2.857737 2.806315 17 C 3.409474 2.672753 3.760692 3.193456 3.316608 18 H 4.961713 5.082714 5.134024 5.571231 5.532017 19 H 4.814351 4.473598 2.634910 2.775393 2.332005 20 H 4.079949 2.625901 4.493968 3.446618 3.415517 21 H 3.813613 4.752965 4.810269 5.508198 5.798735 22 O 3.963679 4.498965 3.088790 3.944992 4.021177 23 O 3.199475 3.038884 4.552924 4.372830 4.632238 11 12 13 14 15 11 H 0.000000 12 C 2.181724 0.000000 13 H 2.281396 1.098453 0.000000 14 H 2.887150 1.098344 1.747612 0.000000 15 C 5.865317 4.836869 5.841366 5.006649 0.000000 16 C 3.909625 3.209606 4.285653 3.353255 2.220503 17 C 4.273584 2.832431 3.877833 2.807331 2.229010 18 H 6.628529 5.565070 6.612645 5.550695 1.107588 19 H 3.753093 3.455032 4.505290 3.455297 3.125033 20 H 4.494857 2.776508 3.757413 2.349143 3.119487 21 H 6.452650 5.496928 6.421613 5.809420 1.092188 22 O 4.903012 4.362139 5.384545 4.648567 1.421749 23 O 5.407086 3.938702 4.882649 4.031388 1.417351 16 17 18 19 20 16 C 0.000000 17 C 1.382957 0.000000 18 H 2.763248 2.780191 0.000000 19 H 1.081043 2.218436 3.429746 0.000000 20 H 2.208062 1.082441 3.424342 2.696389 0.000000 21 H 3.114218 3.120710 1.807532 4.048874 4.048835 22 O 1.388585 2.253788 2.084880 2.115058 3.250669 23 O 2.253418 1.397742 2.081120 3.259918 2.117189 21 22 23 21 H 0.000000 22 O 2.060309 0.000000 23 O 2.062818 2.269325 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 -0.845317 -0.732567 1.450192 2 6 0 -0.820645 0.677687 1.476162 3 6 0 -1.078471 1.361295 0.300262 4 6 0 -1.140406 -1.370132 0.261811 5 1 0 -0.421059 -1.294097 2.278623 6 1 0 -0.379491 1.194967 2.323968 7 1 0 -0.929252 2.439884 0.276685 8 1 0 -1.010361 -2.449091 0.194257 9 6 0 -2.085771 -0.748930 -0.743976 10 1 0 -1.863034 -1.121329 -1.753193 11 1 0 -3.102432 -1.103569 -0.523533 12 6 0 -2.069043 0.809193 -0.706203 13 1 0 -3.068458 1.175873 -0.435438 14 1 0 -1.866174 1.223765 -1.702864 15 6 0 2.621909 -0.011373 0.140524 16 6 0 0.767880 -0.681723 -0.881161 17 6 0 0.757553 0.700890 -0.852120 18 1 0 3.434631 -0.009774 -0.611960 19 1 0 0.458435 -1.332602 -1.686924 20 1 0 0.478434 1.363590 -1.661194 21 1 0 3.036068 -0.030451 1.150962 22 8 0 1.776984 -1.139760 -0.044453 23 8 0 1.796335 1.129360 -0.020839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675598 0.9966666 0.9245975 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5215780579 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010718 0.000682 0.004301 Ang= -1.33 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=164758057. 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) = -500.490076687 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316924 -0.000112184 0.001061269 2 6 0.000044121 -0.000281394 -0.000372757 3 6 0.000523655 0.000028245 0.000425423 4 6 -0.000683801 0.000487974 -0.000949734 5 1 -0.000043745 -0.000000224 -0.000018572 6 1 -0.000212802 0.000023837 -0.000055053 7 1 -0.000158599 0.000071326 -0.000212330 8 1 0.000374266 0.000050943 0.000077321 9 6 0.000393045 -0.000477817 -0.000007140 10 1 -0.000075151 -0.000116550 0.000104893 11 1 -0.000154829 0.000002562 0.000038377 12 6 -0.000721511 0.000316576 -0.000039566 13 1 -0.000031770 0.000028920 0.000116281 14 1 0.000015727 0.000104141 0.000052900 15 6 0.001474890 0.000824008 0.002627676 16 6 0.004574877 0.001418909 0.000054595 17 6 -0.000194631 -0.001555836 -0.001241203 18 1 0.002006465 0.000267716 0.000135191 19 1 -0.000228976 -0.000089103 -0.000309630 20 1 0.000244500 -0.000116102 0.000183735 21 1 0.000638750 -0.000344126 0.000511529 22 8 -0.005886836 0.001342469 -0.001208304 23 8 -0.002214568 -0.001874287 -0.000974899 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886836 RMS 0.001167458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003097133 RMS 0.000520433 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00026 0.00168 0.00266 0.00419 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03488 Eigenvalues --- 0.03607 0.04079 0.04362 0.04639 0.05186 Eigenvalues --- 0.05188 0.05471 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09185 0.09374 Eigenvalues --- 0.09512 0.09995 0.10656 0.10955 0.11803 Eigenvalues --- 0.11870 0.12561 0.14558 0.18553 0.18962 Eigenvalues --- 0.22744 0.25282 0.25517 0.25886 0.28482 Eigenvalues --- 0.28654 0.29880 0.30408 0.31508 0.31806 Eigenvalues --- 0.31908 0.32728 0.33950 0.35263 0.35273 Eigenvalues --- 0.35972 0.36063 0.36962 0.38789 0.39044 Eigenvalues --- 0.41449 0.41527 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 -0.56365 -0.56005 0.17548 -0.17422 0.15645 D79 R21 D12 D6 D71 1 -0.15382 0.12359 0.11777 -0.11775 0.11221 RFO step: Lambda0=8.436516666D-06 Lambda=-1.33403194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05032172 RMS(Int)= 0.00300816 Iteration 2 RMS(Cart)= 0.00366298 RMS(Int)= 0.00098354 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00098353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 0.00043 0.00000 0.00220 0.00194 2.66780 R2 2.60879 0.00091 0.00000 0.00445 0.00434 2.61313 R3 2.05417 0.00000 0.00000 0.00014 0.00014 2.05430 R4 2.61612 -0.00007 0.00000 -0.00298 -0.00312 2.61300 R5 2.05361 0.00004 0.00000 0.00070 0.00070 2.05431 R6 2.05813 -0.00004 0.00000 -0.00044 -0.00044 2.05769 R7 2.86530 -0.00034 0.00000 -0.00343 -0.00318 2.86212 R8 4.28226 -0.00027 0.00000 0.06391 0.06386 4.34612 R9 2.05766 0.00000 0.00000 0.00010 0.00010 2.05776 R10 2.86043 0.00004 0.00000 0.00150 0.00170 2.86213 R11 4.40020 -0.00022 0.00000 -0.04153 -0.04167 4.35853 R12 2.07596 -0.00012 0.00000 -0.00034 -0.00034 2.07562 R13 2.07695 -0.00013 0.00000 -0.00071 -0.00071 2.07624 R14 2.94546 -0.00019 0.00000 -0.00283 -0.00225 2.94321 R15 2.07577 -0.00001 0.00000 0.00058 0.00058 2.07635 R16 2.07557 -0.00009 0.00000 -0.00025 -0.00025 2.07532 R17 2.09304 -0.00153 0.00000 -0.00674 -0.00674 2.08630 R18 2.06394 0.00021 0.00000 0.00313 0.00313 2.06706 R19 2.68672 -0.00102 0.00000 -0.00240 -0.00281 2.68391 R20 2.67840 0.00016 0.00000 0.00751 0.00756 2.68596 R21 2.61341 0.00186 0.00000 0.00125 0.00114 2.61455 R22 2.04287 0.00010 0.00000 0.00047 0.00047 2.04334 R23 2.62405 0.00310 0.00000 0.01031 0.01008 2.63413 R24 2.04552 0.00000 0.00000 -0.00191 -0.00191 2.04361 R25 2.64135 0.00104 0.00000 -0.00849 -0.00813 2.63322 A1 2.07290 -0.00017 0.00000 -0.00372 -0.00354 2.06936 A2 2.08927 0.00010 0.00000 0.00115 0.00102 2.09029 A3 2.09543 0.00006 0.00000 0.00089 0.00079 2.09622 A4 2.06547 0.00019 0.00000 0.00310 0.00325 2.06872 A5 2.09129 -0.00009 0.00000 -0.00110 -0.00120 2.09009 A6 2.09811 -0.00008 0.00000 -0.00105 -0.00113 2.09698 A7 2.07361 0.00008 0.00000 0.00399 0.00375 2.07736 A8 2.10097 -0.00014 0.00000 0.00331 0.00309 2.10407 A9 1.70838 0.00019 0.00000 -0.00777 -0.00752 1.70086 A10 2.02166 0.00010 0.00000 0.00197 0.00217 2.02383 A11 1.73817 -0.00021 0.00000 -0.00348 -0.00342 1.73475 A12 1.65655 -0.00011 0.00000 -0.00981 -0.01010 1.64645 A13 2.07774 0.00012 0.00000 0.00019 -0.00012 2.07762 A14 2.11292 -0.00030 0.00000 -0.00505 -0.00525 2.10767 A15 1.68186 0.00011 0.00000 0.01542 0.01565 1.69751 A16 2.02642 0.00013 0.00000 -0.00350 -0.00326 2.02317 A17 1.73617 0.00011 0.00000 0.00117 0.00126 1.73743 A18 1.63519 -0.00011 0.00000 0.00462 0.00431 1.63950 A19 1.92270 -0.00003 0.00000 -0.00068 -0.00065 1.92205 A20 1.88812 -0.00007 0.00000 -0.00135 -0.00132 1.88680 A21 1.96865 0.00009 0.00000 0.00074 0.00063 1.96928 A22 1.83634 0.00006 0.00000 0.00147 0.00145 1.83779 A23 1.93795 -0.00004 0.00000 -0.00117 -0.00110 1.93685 A24 1.90458 -0.00001 0.00000 0.00105 0.00105 1.90564 A25 1.96827 0.00036 0.00000 0.00136 0.00130 1.96958 A26 1.88518 -0.00018 0.00000 -0.00075 -0.00073 1.88445 A27 1.92221 -0.00004 0.00000 0.00156 0.00157 1.92378 A28 1.90700 -0.00013 0.00000 -0.00163 -0.00166 1.90534 A29 1.93618 -0.00012 0.00000 0.00022 0.00028 1.93647 A30 1.83976 0.00010 0.00000 -0.00099 -0.00100 1.83876 A31 1.92870 0.00107 0.00000 0.00270 0.00258 1.93128 A32 1.92711 -0.00155 0.00000 -0.01405 -0.01273 1.91439 A33 1.92719 -0.00129 0.00000 -0.01280 -0.01153 1.91566 A34 1.90907 0.00000 0.00000 0.00468 0.00603 1.91509 A35 1.91799 -0.00037 0.00000 -0.00645 -0.00516 1.91283 A36 1.85229 0.00216 0.00000 0.02677 0.02141 1.87370 A37 1.85370 0.00000 0.00000 0.01341 0.01355 1.86725 A38 1.52405 0.00034 0.00000 0.01901 0.01905 1.54310 A39 1.77447 0.00049 0.00000 0.01552 0.01640 1.79088 A40 2.23375 -0.00023 0.00000 -0.01159 -0.01165 2.22210 A41 1.89922 -0.00036 0.00000 0.00426 0.00203 1.90125 A42 2.04715 0.00023 0.00000 -0.01668 -0.01610 2.03105 A43 1.88398 -0.00021 0.00000 -0.01481 -0.01486 1.86912 A44 1.56356 0.00018 0.00000 -0.01577 -0.01588 1.54768 A45 1.78275 -0.00016 0.00000 0.00115 0.00251 1.78525 A46 2.21218 -0.00012 0.00000 0.00781 0.00793 2.22011 A47 1.88958 0.00022 0.00000 0.01449 0.01281 1.90238 A48 2.03588 -0.00001 0.00000 -0.00555 -0.00493 2.03095 A49 1.82190 -0.00066 0.00000 0.03507 0.02780 1.84971 A50 1.82749 -0.00054 0.00000 0.02734 0.02134 1.84883 D1 -0.01357 0.00013 0.00000 0.01503 0.01503 0.00146 D2 -2.90238 0.00008 0.00000 0.01102 0.01110 -2.89128 D3 2.88719 0.00006 0.00000 0.00735 0.00726 2.89445 D4 -0.00162 0.00002 0.00000 0.00334 0.00333 0.00170 D5 2.97704 0.00011 0.00000 0.00911 0.00900 2.98604 D6 -0.56193 0.00000 0.00000 -0.01570 -0.01568 -0.57762 D7 1.15211 -0.00012 0.00000 -0.00161 -0.00193 1.15017 D8 0.07715 0.00018 0.00000 0.01678 0.01677 0.09392 D9 2.82137 0.00006 0.00000 -0.00802 -0.00791 2.81345 D10 -1.74778 -0.00006 0.00000 0.00607 0.00584 -1.74194 D11 -2.99783 -0.00005 0.00000 0.00905 0.00917 -2.98866 D12 0.59756 -0.00020 0.00000 -0.01424 -0.01424 0.58331 D13 -1.15563 -0.00015 0.00000 0.00140 0.00164 -1.15398 D14 -0.11004 -0.00001 0.00000 0.01308 0.01311 -0.09693 D15 -2.79784 -0.00015 0.00000 -0.01021 -0.01030 -2.80814 D16 1.73216 -0.00011 0.00000 0.00542 0.00558 1.73775 D17 -0.57675 0.00008 0.00000 0.01486 0.01491 -0.56184 D18 1.53244 0.00001 0.00000 0.01315 0.01314 1.54558 D19 -2.75000 0.00001 0.00000 0.01238 0.01238 -2.73762 D20 3.00576 -0.00006 0.00000 -0.00826 -0.00820 2.99756 D21 -1.16824 -0.00013 0.00000 -0.00997 -0.00997 -1.17821 D22 0.83251 -0.00013 0.00000 -0.01074 -0.01074 0.82177 D23 1.20557 0.00021 0.00000 0.00034 0.00045 1.20602 D24 -2.96843 0.00014 0.00000 -0.00136 -0.00131 -2.96975 D25 -0.96768 0.00014 0.00000 -0.00213 -0.00208 -0.96976 D26 0.98693 0.00002 0.00000 0.00587 0.00552 0.99245 D27 -3.04832 -0.00009 0.00000 0.00413 0.00433 -3.04399 D28 -1.00266 -0.00008 0.00000 -0.00522 -0.00424 -1.00689 D29 3.10081 0.00011 0.00000 0.00695 0.00648 3.10729 D30 -0.93443 0.00000 0.00000 0.00520 0.00529 -0.92915 D31 1.11123 0.00001 0.00000 -0.00414 -0.00328 1.10795 D32 -1.13575 0.00015 0.00000 0.00604 0.00578 -1.12997 D33 1.11219 0.00004 0.00000 0.00429 0.00459 1.11678 D34 -3.12534 0.00005 0.00000 -0.00506 -0.00397 -3.12931 D35 2.69773 0.00000 0.00000 0.01533 0.01529 2.71301 D36 -1.58689 0.00001 0.00000 0.01597 0.01594 -1.57095 D37 0.52151 0.00000 0.00000 0.01683 0.01676 0.53827 D38 -0.83016 -0.00011 0.00000 -0.00797 -0.00797 -0.83813 D39 1.16840 -0.00010 0.00000 -0.00733 -0.00731 1.16109 D40 -3.00638 -0.00011 0.00000 -0.00647 -0.00650 -3.01288 D41 0.95763 -0.00002 0.00000 -0.00488 -0.00491 0.95272 D42 2.95620 -0.00001 0.00000 -0.00424 -0.00425 2.95195 D43 -1.21858 -0.00001 0.00000 -0.00338 -0.00344 -1.22202 D44 -1.00806 0.00011 0.00000 0.00787 0.00822 -0.99984 D45 3.02531 0.00024 0.00000 0.01138 0.01127 3.03658 D46 0.97756 -0.00009 0.00000 0.02364 0.02242 0.99999 D47 -3.11857 -0.00007 0.00000 0.00337 0.00386 -3.11471 D48 0.91480 0.00006 0.00000 0.00688 0.00691 0.92171 D49 -1.13294 -0.00027 0.00000 0.01914 0.01806 -1.11489 D50 1.11830 -0.00020 0.00000 0.00576 0.00604 1.12434 D51 -1.13152 -0.00006 0.00000 0.00927 0.00909 -1.12243 D52 3.10392 -0.00039 0.00000 0.02153 0.02024 3.12416 D53 0.03061 -0.00006 0.00000 -0.01554 -0.01554 0.01507 D54 -2.06608 0.00002 0.00000 -0.01435 -0.01432 -2.08039 D55 2.19619 0.00006 0.00000 -0.01230 -0.01228 2.18391 D56 -2.13725 -0.00006 0.00000 -0.01430 -0.01431 -2.15156 D57 2.04925 0.00003 0.00000 -0.01311 -0.01309 2.03616 D58 0.02833 0.00006 0.00000 -0.01106 -0.01105 0.01727 D59 2.12959 -0.00010 0.00000 -0.01604 -0.01608 2.11351 D60 0.03290 -0.00002 0.00000 -0.01485 -0.01485 0.01805 D61 -1.98802 0.00002 0.00000 -0.01280 -0.01282 -2.00084 D62 -1.61126 -0.00021 0.00000 -0.18488 -0.18411 -1.79536 D63 2.54585 -0.00055 0.00000 -0.18226 -0.18303 2.36282 D64 0.47757 -0.00133 0.00000 -0.19199 -0.19234 0.28523 D65 1.62946 -0.00040 0.00000 0.16570 0.16486 1.79431 D66 -2.52169 -0.00015 0.00000 0.15632 0.15719 -2.36450 D67 -0.45932 0.00089 0.00000 0.17362 0.17386 -0.28546 D68 0.01226 0.00002 0.00000 -0.00776 -0.00776 0.00450 D69 -1.79299 0.00002 0.00000 0.02204 0.02221 -1.77079 D70 1.92968 -0.00015 0.00000 -0.00664 -0.00603 1.92365 D71 1.74907 0.00038 0.00000 0.02402 0.02394 1.77301 D72 -0.05618 0.00037 0.00000 0.05381 0.05390 -0.00228 D73 -2.61668 0.00021 0.00000 0.02513 0.02566 -2.59103 D74 -1.88596 -0.00038 0.00000 -0.03337 -0.03375 -1.91971 D75 2.59197 -0.00039 0.00000 -0.00357 -0.00379 2.58819 D76 0.03147 -0.00055 0.00000 -0.03225 -0.03203 -0.00056 D77 -2.26591 0.00138 0.00000 0.11331 0.11411 -2.15180 D78 -0.31447 0.00148 0.00000 0.13678 0.13759 -0.17688 D79 2.39357 0.00068 0.00000 0.08718 0.08770 2.48128 D80 2.25162 -0.00094 0.00000 -0.09871 -0.09920 2.15242 D81 0.26616 -0.00072 0.00000 -0.08817 -0.08858 0.17758 D82 -2.36091 -0.00082 0.00000 -0.11773 -0.11742 -2.47834 Item Value Threshold Converged? Maximum Force 0.003097 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.327892 0.001800 NO RMS Displacement 0.050061 0.001200 NO Predicted change in Energy=-8.492823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787792 0.706073 1.530466 2 6 0 0.782592 -0.705653 1.528860 3 6 0 1.104085 -1.365909 0.357250 4 6 0 1.112345 1.367424 0.360234 5 1 0 0.323305 1.246528 2.351396 6 1 0 0.312681 -1.244348 2.347861 7 1 0 0.964245 -2.444421 0.303166 8 1 0 0.977949 2.446772 0.308366 9 6 0 2.114109 0.777613 -0.610608 10 1 0 1.933738 1.165798 -1.622140 11 1 0 3.112987 1.142170 -0.334062 12 6 0 2.117621 -0.779849 -0.603586 13 1 0 3.113100 -1.137029 -0.305743 14 1 0 1.956490 -1.177468 -1.614529 15 6 0 -2.579412 -0.002856 0.175494 16 6 0 -0.717486 0.694419 -0.872011 17 6 0 -0.715695 -0.689137 -0.875541 18 1 0 -3.472152 -0.001836 -0.474027 19 1 0 -0.388149 1.352372 -1.664366 20 1 0 -0.385934 -1.340553 -1.673290 21 1 0 -2.869592 -0.007334 1.230135 22 8 0 -1.786876 1.143355 -0.098785 23 8 0 -1.782696 -1.146111 -0.104592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411736 0.000000 3 C 2.401996 1.382739 0.000000 4 C 1.382809 2.402514 2.733347 0.000000 5 H 1.087091 2.167607 3.378027 2.145210 0.000000 6 H 2.167489 1.087093 2.145608 3.378088 2.490901 7 H 3.385707 2.135097 1.088884 3.815148 4.269562 8 H 2.135351 3.386083 3.815080 1.088919 2.458276 9 C 2.519610 2.924096 2.559606 1.514576 3.492897 10 H 3.385774 3.841389 3.319014 2.155261 4.288241 11 H 3.012172 3.509369 3.286953 2.129637 3.873616 12 C 2.920716 2.516968 1.514571 2.559357 4.007205 13 H 3.489376 2.997185 2.127929 3.273962 4.530418 14 H 3.847671 3.388442 2.156390 3.329977 4.926623 15 C 3.698187 3.691693 3.931806 3.942191 3.836832 16 C 2.835117 3.158262 3.012334 2.306436 3.431971 17 C 3.161637 2.833069 2.299868 3.016341 3.903773 18 H 4.760908 4.754972 4.847026 4.856797 4.893559 19 H 3.465182 3.975273 3.701722 2.520063 4.079671 20 H 3.978738 3.467321 2.518708 3.703134 4.836745 21 H 3.738396 3.730327 4.289262 4.301455 3.608876 22 O 3.078081 3.559526 3.855130 2.943873 3.235258 23 O 3.565306 3.072926 2.931743 3.862019 4.023909 6 7 8 9 10 6 H 0.000000 7 H 2.458758 0.000000 8 H 4.269250 4.891216 0.000000 9 C 4.010737 3.540999 2.218437 0.000000 10 H 4.919100 4.204808 2.506248 1.098371 0.000000 11 H 4.553010 4.229278 2.583232 1.098698 1.746520 12 C 3.490646 2.218845 3.541411 1.557482 2.203817 13 H 3.859466 2.587976 4.216590 2.181005 2.902897 14 H 4.290352 2.503453 4.217841 2.203416 2.343389 15 C 3.824223 4.305235 4.321245 4.822471 4.996576 16 C 3.897132 3.749877 2.708972 2.844852 2.795332 17 C 3.428723 2.700476 3.755528 3.198333 3.319291 18 H 4.881787 5.123657 5.139185 5.642030 5.648467 19 H 4.830330 4.485063 2.637348 2.775256 2.329754 20 H 4.082520 2.635884 4.486755 3.444725 3.415449 21 H 3.592545 4.636483 4.655735 5.370452 5.708213 22 O 4.011899 4.538983 3.083654 3.951381 4.020458 23 O 3.227194 3.065544 4.549781 4.375141 4.632469 11 12 13 14 15 11 H 0.000000 12 C 2.181182 0.000000 13 H 2.279375 1.098757 0.000000 14 H 2.890987 1.098212 1.747084 0.000000 15 C 5.828735 4.824189 5.824314 5.015806 0.000000 16 C 3.893892 3.206766 4.283486 3.347454 2.247271 17 C 4.278516 2.847783 3.896787 2.815164 2.247019 18 H 6.685237 5.645143 6.684498 5.670362 1.104021 19 H 3.751246 3.456950 4.505743 3.449624 3.165970 20 H 4.494429 2.779647 3.762292 2.348829 3.165246 21 H 6.289621 5.369507 6.279151 5.722971 1.093843 22 O 4.905509 4.381624 5.408580 4.657949 1.420262 23 O 5.408938 3.949129 4.899935 4.032668 1.421350 16 17 18 19 20 16 C 0.000000 17 C 1.383562 0.000000 18 H 2.869032 2.869084 0.000000 19 H 1.081292 2.212982 3.572374 0.000000 20 H 2.212033 1.081430 3.571433 2.692941 0.000000 21 H 3.089180 3.088365 1.807561 4.047777 4.046716 22 O 1.393921 2.260266 2.071817 2.109779 3.257530 23 O 2.260787 1.393442 2.073670 3.258846 2.109400 21 22 23 21 H 0.000000 22 O 2.064555 0.000000 23 O 2.063892 2.289477 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 -0.819667 -0.708075 1.466779 2 6 0 -0.813288 0.703646 1.467788 3 6 0 -1.099117 1.366187 0.288250 4 6 0 -1.109657 -1.367139 0.286227 5 1 0 -0.380339 -1.250336 2.300273 6 1 0 -0.367614 1.240533 2.301394 7 1 0 -0.956857 2.444670 0.240245 8 1 0 -0.974639 -2.446511 0.236516 9 6 0 -2.081505 -0.774807 -0.713071 10 1 0 -1.871317 -1.161409 -1.719439 11 1 0 -3.088490 -1.138984 -0.467114 12 6 0 -2.083974 0.782644 -0.703444 13 1 0 -3.087617 1.140162 -0.434842 14 1 0 -1.892404 1.181859 -1.708431 15 6 0 2.587070 0.000300 0.214208 16 6 0 0.756700 -0.693585 -0.889648 17 6 0 0.756126 0.689976 -0.890821 18 1 0 3.498809 -0.000368 -0.408364 19 1 0 0.450645 -1.349895 -1.692629 20 1 0 0.450860 1.343043 -1.696926 21 1 0 2.845627 0.002719 1.277050 22 8 0 1.802158 -1.144761 -0.085613 23 8 0 1.799993 1.144715 -0.087555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516087 0.9975106 0.9262540 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8493495985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008439 -0.001174 -0.003311 Ang= 1.05 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=164758057. 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) = -500.490575382 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027568 -0.000001904 -0.000247278 2 6 -0.000115523 0.000074674 0.000004678 3 6 0.000068179 0.000010035 0.000095123 4 6 -0.000106319 -0.000127539 0.000141971 5 1 0.000006559 -0.000003203 0.000014627 6 1 0.000005254 0.000007076 0.000001964 7 1 -0.000020713 -0.000010102 0.000023423 8 1 -0.000034354 -0.000001608 0.000050546 9 6 -0.000026081 0.000069784 0.000006976 10 1 0.000035558 0.000011317 -0.000016308 11 1 0.000007108 0.000007367 0.000021050 12 6 0.000062068 -0.000044915 0.000001052 13 1 0.000004099 -0.000009007 -0.000061649 14 1 -0.000040749 -0.000019341 -0.000013223 15 6 0.000190490 -0.000421535 -0.000990156 16 6 -0.001158832 -0.000340460 0.000345319 17 6 -0.000377153 0.000314940 0.000176414 18 1 -0.000473810 -0.000110030 0.000216731 19 1 0.000008992 -0.000014555 0.000017986 20 1 0.000088497 0.000004118 0.000060017 21 1 0.000141789 0.000110232 -0.000107273 22 8 0.001311283 0.000097168 0.000149336 23 8 0.000396090 0.000397489 0.000108676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311283 RMS 0.000285637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003182 RMS 0.000136532 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00027 0.00184 0.00346 0.00452 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02377 0.02528 0.02833 0.03217 0.03496 Eigenvalues --- 0.03608 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07200 0.07205 0.07504 Eigenvalues --- 0.07548 0.07939 0.08525 0.09193 0.09448 Eigenvalues --- 0.09533 0.10086 0.10657 0.10963 0.11803 Eigenvalues --- 0.11868 0.12638 0.14566 0.18602 0.18983 Eigenvalues --- 0.23140 0.25512 0.25784 0.25889 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31510 0.31909 Eigenvalues --- 0.31970 0.32738 0.33960 0.35266 0.35275 Eigenvalues --- 0.35973 0.36064 0.37266 0.38791 0.39082 Eigenvalues --- 0.41532 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56406 0.55964 0.17478 -0.17421 -0.15695 D79 R21 D12 D6 D17 1 0.15559 -0.12391 -0.11811 0.11721 0.11254 RFO step: Lambda0=5.518547017D-07 Lambda=-2.27714492D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00914353 RMS(Int)= 0.00005672 Iteration 2 RMS(Cart)= 0.00006849 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66780 -0.00010 0.00000 -0.00059 -0.00058 2.66722 R2 2.61313 -0.00021 0.00000 0.00061 0.00061 2.61374 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 2.61300 -0.00002 0.00000 -0.00059 -0.00058 2.61241 R5 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R6 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R7 2.86212 0.00001 0.00000 -0.00042 -0.00042 2.86170 R8 4.34612 -0.00001 0.00000 0.01411 0.01411 4.36023 R9 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R10 2.86213 0.00000 0.00000 0.00071 0.00071 2.86284 R11 4.35853 -0.00004 0.00000 -0.02068 -0.02068 4.33785 R12 2.07562 0.00001 0.00000 -0.00019 -0.00019 2.07543 R13 2.07624 0.00001 0.00000 -0.00004 -0.00004 2.07620 R14 2.94321 0.00001 0.00000 0.00033 0.00033 2.94354 R15 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R16 2.07532 0.00002 0.00000 0.00034 0.00034 2.07566 R17 2.08630 0.00026 0.00000 0.00095 0.00095 2.08725 R18 2.06706 -0.00014 0.00000 -0.00049 -0.00049 2.06658 R19 2.68391 0.00014 0.00000 0.00040 0.00041 2.68431 R20 2.68596 -0.00039 0.00000 -0.00116 -0.00116 2.68480 R21 2.61455 -0.00033 0.00000 -0.00039 -0.00040 2.61415 R22 2.04334 -0.00002 0.00000 0.00045 0.00045 2.04380 R23 2.63413 -0.00100 0.00000 -0.00094 -0.00094 2.63319 R24 2.04361 -0.00002 0.00000 -0.00036 -0.00036 2.04324 R25 2.63322 -0.00058 0.00000 -0.00327 -0.00328 2.62995 A1 2.06936 0.00004 0.00000 -0.00122 -0.00123 2.06813 A2 2.09029 -0.00003 0.00000 0.00020 0.00020 2.09049 A3 2.09622 -0.00001 0.00000 0.00091 0.00092 2.09714 A4 2.06872 -0.00004 0.00000 0.00100 0.00098 2.06970 A5 2.09009 0.00001 0.00000 -0.00001 0.00000 2.09009 A6 2.09698 0.00003 0.00000 -0.00062 -0.00061 2.09637 A7 2.07736 -0.00001 0.00000 0.00000 -0.00001 2.07736 A8 2.10407 0.00005 0.00000 0.00375 0.00369 2.10776 A9 1.70086 -0.00008 0.00000 -0.00461 -0.00459 1.69627 A10 2.02383 -0.00002 0.00000 0.00020 0.00020 2.02403 A11 1.73475 0.00003 0.00000 0.00094 0.00094 1.73570 A12 1.64645 0.00003 0.00000 -0.00564 -0.00565 1.64080 A13 2.07762 -0.00002 0.00000 -0.00090 -0.00091 2.07672 A14 2.10767 0.00004 0.00000 -0.00351 -0.00357 2.10410 A15 1.69751 -0.00004 0.00000 0.00419 0.00421 1.70172 A16 2.02317 -0.00002 0.00000 0.00017 0.00018 2.02335 A17 1.73743 0.00000 0.00000 -0.00112 -0.00112 1.73631 A18 1.63950 0.00005 0.00000 0.00719 0.00718 1.64668 A19 1.92205 0.00000 0.00000 0.00097 0.00100 1.92305 A20 1.88680 0.00001 0.00000 -0.00169 -0.00166 1.88513 A21 1.96928 -0.00001 0.00000 0.00006 -0.00004 1.96924 A22 1.83779 -0.00001 0.00000 0.00096 0.00095 1.83874 A23 1.93685 0.00000 0.00000 -0.00038 -0.00035 1.93650 A24 1.90564 0.00001 0.00000 0.00009 0.00012 1.90576 A25 1.96958 -0.00007 0.00000 -0.00044 -0.00053 1.96904 A26 1.88445 0.00003 0.00000 0.00230 0.00233 1.88678 A27 1.92378 0.00001 0.00000 -0.00123 -0.00120 1.92258 A28 1.90534 0.00002 0.00000 -0.00004 -0.00001 1.90532 A29 1.93647 0.00003 0.00000 0.00045 0.00048 1.93694 A30 1.83876 -0.00002 0.00000 -0.00100 -0.00102 1.83774 A31 1.93128 -0.00017 0.00000 -0.00171 -0.00171 1.92957 A32 1.91439 0.00038 0.00000 0.00378 0.00378 1.91817 A33 1.91566 0.00022 0.00000 0.00255 0.00255 1.91821 A34 1.91509 -0.00028 0.00000 -0.00240 -0.00240 1.91270 A35 1.91283 -0.00011 0.00000 -0.00144 -0.00144 1.91139 A36 1.87370 -0.00003 0.00000 -0.00074 -0.00076 1.87295 A37 1.86725 -0.00002 0.00000 0.00398 0.00396 1.87121 A38 1.54310 0.00003 0.00000 0.00654 0.00656 1.54966 A39 1.79088 -0.00027 0.00000 -0.00417 -0.00415 1.78673 A40 2.22210 -0.00003 0.00000 -0.00367 -0.00370 2.21840 A41 1.90125 0.00021 0.00000 -0.00016 -0.00017 1.90109 A42 2.03105 -0.00008 0.00000 -0.00007 -0.00007 2.03099 A43 1.86912 0.00005 0.00000 -0.00365 -0.00367 1.86545 A44 1.54768 -0.00001 0.00000 -0.00673 -0.00671 1.54097 A45 1.78525 -0.00016 0.00000 0.00034 0.00036 1.78561 A46 2.22011 0.00002 0.00000 0.00321 0.00318 2.22329 A47 1.90238 0.00003 0.00000 0.00015 0.00013 1.90252 A48 2.03095 0.00001 0.00000 0.00243 0.00242 2.03337 A49 1.84971 -0.00019 0.00000 -0.00180 -0.00182 1.84789 A50 1.84883 -0.00011 0.00000 -0.00123 -0.00127 1.84756 D1 0.00146 0.00001 0.00000 0.00063 0.00063 0.00209 D2 -2.89128 0.00001 0.00000 -0.00095 -0.00095 -2.89223 D3 2.89445 0.00002 0.00000 0.00024 0.00024 2.89469 D4 0.00170 0.00001 0.00000 -0.00133 -0.00133 0.00037 D5 2.98604 0.00000 0.00000 0.00335 0.00336 2.98939 D6 -0.57762 -0.00001 0.00000 -0.00797 -0.00795 -0.58557 D7 1.15017 0.00003 0.00000 0.00237 0.00237 1.15254 D8 0.09392 -0.00001 0.00000 0.00385 0.00385 0.09777 D9 2.81345 -0.00001 0.00000 -0.00748 -0.00746 2.80599 D10 -1.74194 0.00003 0.00000 0.00287 0.00286 -1.73908 D11 -2.98866 0.00002 0.00000 0.00406 0.00405 -2.98461 D12 0.58331 -0.00001 0.00000 -0.00631 -0.00634 0.57698 D13 -1.15398 0.00000 0.00000 0.00236 0.00236 -1.15162 D14 -0.09693 0.00002 0.00000 0.00573 0.00572 -0.09121 D15 -2.80814 -0.00001 0.00000 -0.00465 -0.00466 -2.81280 D16 1.73775 0.00000 0.00000 0.00403 0.00404 1.74179 D17 -0.56184 0.00003 0.00000 0.02028 0.02029 -0.54155 D18 1.54558 0.00004 0.00000 0.02152 0.02152 1.56710 D19 -2.73762 0.00004 0.00000 0.02096 0.02097 -2.71665 D20 2.99756 0.00000 0.00000 0.01030 0.01029 3.00784 D21 -1.17821 0.00001 0.00000 0.01153 0.01152 -1.16668 D22 0.82177 0.00001 0.00000 0.01097 0.01097 0.83275 D23 1.20602 -0.00004 0.00000 0.01211 0.01209 1.21811 D24 -2.96975 -0.00003 0.00000 0.01334 0.01333 -2.95642 D25 -0.96976 -0.00003 0.00000 0.01278 0.01278 -0.95698 D26 0.99245 -0.00001 0.00000 0.00709 0.00709 0.99954 D27 -3.04399 0.00003 0.00000 0.00721 0.00721 -3.03677 D28 -1.00689 0.00002 0.00000 0.00817 0.00817 -0.99872 D29 3.10729 -0.00004 0.00000 0.00608 0.00607 3.11336 D30 -0.92915 0.00000 0.00000 0.00619 0.00620 -0.92295 D31 1.10795 -0.00001 0.00000 0.00715 0.00716 1.11511 D32 -1.12997 -0.00005 0.00000 0.00517 0.00517 -1.12479 D33 1.11678 -0.00002 0.00000 0.00528 0.00530 1.12208 D34 -3.12931 -0.00003 0.00000 0.00625 0.00626 -3.12305 D35 2.71301 0.00000 0.00000 0.02201 0.02200 2.73501 D36 -1.57095 0.00000 0.00000 0.02273 0.02273 -1.54821 D37 0.53827 0.00000 0.00000 0.02172 0.02172 0.55999 D38 -0.83813 0.00000 0.00000 0.01081 0.01081 -0.82732 D39 1.16109 -0.00001 0.00000 0.01154 0.01154 1.17264 D40 -3.01288 0.00000 0.00000 0.01052 0.01053 -3.00235 D41 0.95272 0.00001 0.00000 0.01327 0.01327 0.96599 D42 2.95195 0.00001 0.00000 0.01399 0.01401 2.96596 D43 -1.22202 0.00001 0.00000 0.01298 0.01299 -1.20903 D44 -0.99984 -0.00004 0.00000 0.00673 0.00674 -0.99310 D45 3.03658 -0.00002 0.00000 0.00740 0.00739 3.04396 D46 0.99999 0.00007 0.00000 0.00626 0.00626 1.00624 D47 -3.11471 -0.00001 0.00000 0.00681 0.00682 -3.10789 D48 0.92171 0.00001 0.00000 0.00747 0.00746 0.92917 D49 -1.11489 0.00011 0.00000 0.00634 0.00633 -1.10855 D50 1.12434 0.00000 0.00000 0.00520 0.00520 1.12954 D51 -1.12243 0.00002 0.00000 0.00587 0.00585 -1.11658 D52 3.12416 0.00012 0.00000 0.00473 0.00472 3.12888 D53 0.01507 -0.00001 0.00000 -0.02601 -0.02600 -0.01094 D54 -2.08039 -0.00002 0.00000 -0.02859 -0.02859 -2.10898 D55 2.18391 -0.00003 0.00000 -0.02761 -0.02762 2.15629 D56 -2.15156 -0.00001 0.00000 -0.02704 -0.02703 -2.17859 D57 2.03616 -0.00002 0.00000 -0.02963 -0.02961 2.00655 D58 0.01727 -0.00003 0.00000 -0.02864 -0.02864 -0.01137 D59 2.11351 -0.00001 0.00000 -0.02804 -0.02805 2.08546 D60 0.01805 -0.00002 0.00000 -0.03063 -0.03063 -0.01258 D61 -2.00084 -0.00003 0.00000 -0.02965 -0.02966 -2.03050 D62 -1.79536 -0.00017 0.00000 0.00416 0.00416 -1.79121 D63 2.36282 -0.00003 0.00000 0.00540 0.00540 2.36821 D64 0.28523 0.00028 0.00000 0.00889 0.00889 0.29412 D65 1.79431 0.00033 0.00000 -0.00738 -0.00739 1.78692 D66 -2.36450 0.00018 0.00000 -0.00881 -0.00881 -2.37331 D67 -0.28546 -0.00023 0.00000 -0.01291 -0.01291 -0.29837 D68 0.00450 0.00001 0.00000 -0.00823 -0.00823 -0.00373 D69 -1.77079 -0.00002 0.00000 0.00234 0.00236 -1.76842 D70 1.92365 -0.00014 0.00000 -0.00952 -0.00951 1.91414 D71 1.77301 0.00003 0.00000 0.00217 0.00215 1.77516 D72 -0.00228 -0.00001 0.00000 0.01274 0.01274 0.01047 D73 -2.59103 -0.00012 0.00000 0.00088 0.00086 -2.59016 D74 -1.91971 0.00024 0.00000 -0.00526 -0.00527 -1.92499 D75 2.58819 0.00020 0.00000 0.00531 0.00532 2.59351 D76 -0.00056 0.00009 0.00000 -0.00655 -0.00656 -0.00712 D77 -2.15180 -0.00016 0.00000 -0.00398 -0.00396 -2.15576 D78 -0.17688 -0.00022 0.00000 -0.00151 -0.00151 -0.17839 D79 2.48128 -0.00003 0.00000 -0.00931 -0.00932 2.47195 D80 2.15242 0.00011 0.00000 0.00809 0.00807 2.16049 D81 0.17758 0.00012 0.00000 0.01199 0.01199 0.18957 D82 -2.47834 0.00001 0.00000 0.00119 0.00119 -2.47714 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.046227 0.001800 NO RMS Displacement 0.009145 0.001200 NO Predicted change in Energy=-1.128580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783496 0.704737 1.529313 2 6 0 0.787050 -0.706689 1.529603 3 6 0 1.112098 -1.367559 0.359686 4 6 0 1.103213 1.365168 0.356850 5 1 0 0.316132 1.243586 2.349638 6 1 0 0.321978 -1.247191 2.350194 7 1 0 0.975051 -2.446518 0.306822 8 1 0 0.965081 2.444035 0.304359 9 6 0 2.116126 0.779426 -0.605431 10 1 0 1.951167 1.175216 -1.616538 11 1 0 3.111705 1.139020 -0.311149 12 6 0 2.114990 -0.778223 -0.609925 13 1 0 3.113895 -1.140515 -0.330205 14 1 0 1.937971 -1.168426 -1.621298 15 6 0 -2.578963 0.003020 0.173326 16 6 0 -0.714538 0.690913 -0.872153 17 6 0 -0.718747 -0.692430 -0.871576 18 1 0 -3.470429 0.000890 -0.478794 19 1 0 -0.386971 1.342046 -1.671175 20 1 0 -0.388152 -1.350261 -1.663434 21 1 0 -2.873601 0.005490 1.226469 22 8 0 -1.781944 1.146395 -0.100915 23 8 0 -1.781560 -1.142112 -0.093715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 C 2.402169 1.382430 0.000000 4 C 1.383133 2.401646 2.732743 0.000000 5 H 1.087070 2.167439 3.378098 2.146039 0.000000 6 H 2.167225 1.087108 2.144971 3.377598 2.490783 7 H 3.385496 2.134840 1.088912 3.814168 4.268973 8 H 2.135098 3.385259 3.814829 1.088940 2.458735 9 C 2.517661 2.921190 2.559114 1.514950 3.491111 10 H 3.388390 3.846419 3.327942 2.156240 4.290521 11 H 2.999410 3.492712 3.275879 2.128710 3.860823 12 C 2.923762 2.519151 1.514349 2.559780 4.010313 13 H 3.506212 3.010199 2.129481 3.285321 4.548953 14 H 3.842903 3.386148 2.155462 3.320993 4.921026 15 C 3.692862 3.697731 3.941719 3.930337 3.828434 16 C 2.830429 3.158557 3.015183 2.295493 3.427486 17 C 3.158018 2.834305 2.307336 3.010363 3.898121 18 H 4.756445 4.760300 4.855436 4.845386 4.886959 19 H 3.466883 3.977515 3.703183 2.516758 4.083012 20 H 3.973589 3.462769 2.518743 3.698550 4.829990 21 H 3.735642 3.741585 4.303763 4.291855 3.601221 22 O 3.071512 3.562618 3.861037 2.929427 3.227473 23 O 3.553108 3.069610 2.937628 3.848555 4.007722 6 7 8 9 10 6 H 0.000000 7 H 2.457693 0.000000 8 H 4.268978 4.890564 0.000000 9 C 4.007725 3.541323 2.218907 0.000000 10 H 4.925167 4.215338 2.504419 1.098271 0.000000 11 H 4.534239 4.219391 2.586486 1.098675 1.747054 12 C 3.492439 2.218805 3.541349 1.557656 2.203640 13 H 3.871785 2.585750 4.227183 2.181161 2.892956 14 H 4.288402 2.505670 4.207677 2.204054 2.343684 15 C 3.836305 4.318456 4.305342 4.822150 5.009963 16 C 3.900529 3.753420 2.697914 2.844580 2.809740 17 C 3.430841 2.708209 3.749069 3.205261 3.342381 18 H 4.893182 5.135104 5.124064 5.641964 5.662792 19 H 4.835097 4.485621 2.635367 2.778102 2.344719 20 H 4.077269 2.634770 4.483317 3.453454 3.442767 21 H 3.611606 4.655128 4.640288 5.371426 5.720956 22 O 4.020408 4.547119 3.065006 3.947677 4.029151 23 O 3.226237 3.075842 4.534638 4.375627 4.649973 11 12 13 14 15 11 H 0.000000 12 C 2.181406 0.000000 13 H 2.279616 1.098777 0.000000 14 H 2.901457 1.098394 1.746568 0.000000 15 C 5.823136 4.822552 5.828365 4.999565 0.000000 16 C 3.893027 3.198961 4.278403 3.324780 2.245507 17 C 4.282599 2.847084 3.896538 2.801215 2.244075 18 H 6.681911 5.641021 6.684176 5.650080 1.104526 19 H 3.759205 3.446970 4.496374 3.422034 3.162278 20 H 4.502687 2.775397 3.753109 2.333600 3.163022 21 H 6.282758 5.373322 6.291794 5.713062 1.093585 22 O 4.898169 4.375996 5.408491 4.637643 1.420477 23 O 5.403229 3.947402 4.901164 4.021083 1.420735 16 17 18 19 20 16 C 0.000000 17 C 1.383349 0.000000 18 H 2.868066 2.864738 0.000000 19 H 1.081532 2.211002 3.567658 0.000000 20 H 2.213378 1.081237 3.567830 2.692318 0.000000 21 H 3.087972 3.087439 1.806694 4.045498 4.045622 22 O 1.393423 2.259554 2.075080 2.109489 3.258437 23 O 2.259309 1.391708 2.075336 3.256424 2.109249 21 22 23 21 H 0.000000 22 O 2.062845 0.000000 23 O 2.062142 2.288518 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 -0.812180 -0.699918 1.469662 2 6 0 -0.817921 0.711490 1.464266 3 6 0 -1.109739 1.367242 0.282765 4 6 0 -1.096555 -1.365457 0.290999 5 1 0 -0.368102 -1.234780 2.305388 6 1 0 -0.377808 1.255966 2.295921 7 1 0 -0.972875 2.446212 0.229652 8 1 0 -0.955285 -2.444290 0.246825 9 6 0 -2.081883 -0.785161 -0.702710 10 1 0 -1.886902 -1.184626 -1.707005 11 1 0 -3.085063 -1.145254 -0.436156 12 6 0 -2.083022 0.772458 -0.713330 13 1 0 -3.090216 1.134183 -0.464284 14 1 0 -1.877192 1.158998 -1.720649 15 6 0 2.587298 0.002070 0.209506 16 6 0 0.755214 -0.692996 -0.887149 17 6 0 0.757269 0.690344 -0.891922 18 1 0 3.497396 0.003130 -0.416353 19 1 0 0.452090 -1.347790 -1.692799 20 1 0 0.448887 1.344525 -1.695677 21 1 0 2.851108 0.004205 1.270792 22 8 0 1.800381 -1.143689 -0.083328 23 8 0 1.796253 1.144825 -0.085194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529698 0.9986305 0.9271295 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0857938715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002475 -0.000164 -0.001089 Ang= 0.31 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=164758057. 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) = -500.490582887 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063379 0.000054453 -0.000107356 2 6 0.000066218 0.000018828 0.000111627 3 6 -0.000162302 -0.000086641 -0.000110732 4 6 0.000154174 -0.000062164 0.000132527 5 1 -0.000046339 -0.000009433 -0.000022999 6 1 0.000012793 -0.000004574 0.000001856 7 1 0.000067652 -0.000012802 0.000045554 8 1 -0.000046442 -0.000008942 -0.000024249 9 6 -0.000140143 0.000038002 -0.000005546 10 1 -0.000008821 0.000000939 -0.000009819 11 1 0.000009127 0.000000324 -0.000010058 12 6 0.000111909 0.000030582 -0.000010838 13 1 -0.000020998 -0.000010892 0.000007450 14 1 0.000002206 0.000010369 0.000014906 15 6 -0.000058061 0.000035802 0.000100072 16 6 -0.000273611 0.000043134 -0.000351494 17 6 0.000459245 0.000044346 0.000084736 18 1 0.000051275 -0.000011397 -0.000030914 19 1 0.000059902 0.000017620 0.000048121 20 1 -0.000041216 0.000037861 -0.000072165 21 1 -0.000019844 0.000030458 0.000024065 22 8 0.000208415 -0.000098262 0.000120584 23 8 -0.000321762 -0.000057610 0.000064671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459245 RMS 0.000108309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315424 RMS 0.000040762 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00031 0.00236 0.00357 0.00460 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02378 0.02528 0.02834 0.03216 0.03514 Eigenvalues --- 0.03610 0.04080 0.04362 0.04648 0.05187 Eigenvalues --- 0.05190 0.05473 0.07202 0.07204 0.07504 Eigenvalues --- 0.07548 0.07943 0.08525 0.09194 0.09447 Eigenvalues --- 0.09542 0.10103 0.10658 0.10963 0.11803 Eigenvalues --- 0.11869 0.12638 0.14566 0.18600 0.18982 Eigenvalues --- 0.23130 0.25513 0.25778 0.25891 0.28656 Eigenvalues --- 0.29185 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31968 0.32742 0.33962 0.35266 0.35275 Eigenvalues --- 0.35973 0.36064 0.37271 0.38791 0.39084 Eigenvalues --- 0.41533 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56458 0.55900 0.17533 -0.17386 -0.15666 D79 R21 D12 D6 D69 1 0.15552 -0.12385 -0.11859 0.11672 0.11267 RFO step: Lambda0=1.102040681D-10 Lambda=-7.90094375D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235731 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00007 0.00006 2.66728 R2 2.61374 -0.00007 0.00000 -0.00110 -0.00110 2.61264 R3 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R4 2.61241 0.00007 0.00000 0.00108 0.00108 2.61350 R5 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05425 R6 2.05775 0.00000 0.00000 0.00009 0.00009 2.05783 R7 2.86170 0.00005 0.00000 0.00069 0.00069 2.86240 R8 4.36023 0.00000 0.00000 -0.01569 -0.01569 4.34454 R9 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R10 2.86284 -0.00006 0.00000 -0.00077 -0.00076 2.86208 R11 4.33785 -0.00005 0.00000 0.01552 0.01552 4.35338 R12 2.07543 0.00001 0.00000 -0.00004 -0.00004 2.07539 R13 2.07620 0.00001 0.00000 0.00019 0.00019 2.07639 R14 2.94354 0.00002 0.00000 -0.00003 -0.00002 2.94352 R15 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R16 2.07566 -0.00002 0.00000 -0.00001 -0.00001 2.07566 R17 2.08725 -0.00002 0.00000 -0.00015 -0.00015 2.08711 R18 2.06658 0.00003 0.00000 0.00009 0.00009 2.06667 R19 2.68431 0.00000 0.00000 0.00061 0.00060 2.68492 R20 2.68480 0.00002 0.00000 -0.00064 -0.00064 2.68416 R21 2.61415 -0.00003 0.00000 0.00004 0.00005 2.61420 R22 2.04380 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R23 2.63319 -0.00007 0.00000 -0.00166 -0.00165 2.63154 R24 2.04324 0.00002 0.00000 0.00039 0.00039 2.04363 R25 2.62995 0.00032 0.00000 0.00281 0.00281 2.63276 A1 2.06813 0.00003 0.00000 0.00089 0.00089 2.06902 A2 2.09049 -0.00002 0.00000 -0.00029 -0.00029 2.09020 A3 2.09714 -0.00001 0.00000 -0.00020 -0.00020 2.09694 A4 2.06970 -0.00002 0.00000 -0.00087 -0.00087 2.06884 A5 2.09009 0.00002 0.00000 0.00021 0.00021 2.09030 A6 2.09637 0.00000 0.00000 0.00004 0.00004 2.09641 A7 2.07736 0.00000 0.00000 -0.00075 -0.00076 2.07660 A8 2.10776 -0.00002 0.00000 -0.00075 -0.00076 2.10700 A9 1.69627 -0.00002 0.00000 0.00294 0.00294 1.69922 A10 2.02403 0.00002 0.00000 -0.00099 -0.00099 2.02304 A11 1.73570 0.00005 0.00000 0.00146 0.00146 1.73715 A12 1.64080 -0.00001 0.00000 0.00168 0.00168 1.64249 A13 2.07672 -0.00001 0.00000 0.00075 0.00074 2.07746 A14 2.10410 0.00003 0.00000 0.00090 0.00089 2.10499 A15 1.70172 0.00000 0.00000 -0.00333 -0.00333 1.69840 A16 2.02335 0.00000 0.00000 0.00099 0.00098 2.02433 A17 1.73631 -0.00003 0.00000 -0.00119 -0.00118 1.73512 A18 1.64668 -0.00001 0.00000 -0.00171 -0.00171 1.64497 A19 1.92305 0.00000 0.00000 0.00044 0.00044 1.92349 A20 1.88513 -0.00001 0.00000 -0.00013 -0.00013 1.88501 A21 1.96924 0.00002 0.00000 0.00018 0.00018 1.96942 A22 1.83874 0.00000 0.00000 -0.00026 -0.00026 1.83848 A23 1.93650 0.00000 0.00000 0.00014 0.00014 1.93664 A24 1.90576 -0.00001 0.00000 -0.00042 -0.00042 1.90533 A25 1.96904 -0.00002 0.00000 -0.00012 -0.00012 1.96893 A26 1.88678 0.00000 0.00000 0.00009 0.00009 1.88686 A27 1.92258 0.00000 0.00000 -0.00048 -0.00048 1.92210 A28 1.90532 0.00002 0.00000 0.00050 0.00050 1.90582 A29 1.93694 0.00000 0.00000 -0.00021 -0.00021 1.93673 A30 1.83774 0.00000 0.00000 0.00027 0.00027 1.83801 A31 1.92957 0.00002 0.00000 0.00039 0.00039 1.92995 A32 1.91817 -0.00003 0.00000 -0.00050 -0.00050 1.91766 A33 1.91821 -0.00001 0.00000 -0.00048 -0.00048 1.91773 A34 1.91270 0.00002 0.00000 -0.00070 -0.00070 1.91200 A35 1.91139 0.00003 0.00000 0.00127 0.00127 1.91266 A36 1.87295 -0.00003 0.00000 0.00003 0.00002 1.87297 A37 1.87121 0.00000 0.00000 -0.00408 -0.00408 1.86713 A38 1.54966 -0.00001 0.00000 -0.00454 -0.00452 1.54514 A39 1.78673 -0.00009 0.00000 -0.00297 -0.00297 1.78376 A40 2.21840 0.00003 0.00000 0.00345 0.00341 2.22181 A41 1.90109 0.00001 0.00000 0.00137 0.00136 1.90244 A42 2.03099 0.00001 0.00000 0.00156 0.00153 2.03252 A43 1.86545 0.00002 0.00000 0.00411 0.00411 1.86956 A44 1.54097 0.00004 0.00000 0.00528 0.00529 1.54626 A45 1.78561 0.00002 0.00000 0.00207 0.00207 1.78768 A46 2.22329 -0.00004 0.00000 -0.00317 -0.00321 2.22008 A47 1.90252 -0.00004 0.00000 -0.00150 -0.00151 1.90100 A48 2.03337 0.00004 0.00000 -0.00150 -0.00153 2.03183 A49 1.84789 0.00010 0.00000 -0.00017 -0.00017 1.84772 A50 1.84756 -0.00003 0.00000 0.00072 0.00072 1.84827 D1 0.00209 -0.00004 0.00000 -0.00625 -0.00625 -0.00416 D2 -2.89223 -0.00002 0.00000 -0.00351 -0.00351 -2.89574 D3 2.89469 -0.00003 0.00000 -0.00450 -0.00450 2.89019 D4 0.00037 -0.00001 0.00000 -0.00176 -0.00176 -0.00139 D5 2.98939 0.00000 0.00000 -0.00239 -0.00239 2.98700 D6 -0.58557 0.00004 0.00000 0.00470 0.00471 -0.58086 D7 1.15254 0.00003 0.00000 0.00082 0.00082 1.15336 D8 0.09777 -0.00001 0.00000 -0.00413 -0.00413 0.09363 D9 2.80599 0.00003 0.00000 0.00296 0.00296 2.80896 D10 -1.73908 0.00003 0.00000 -0.00092 -0.00092 -1.74000 D11 -2.98461 0.00000 0.00000 -0.00267 -0.00267 -2.98728 D12 0.57698 0.00001 0.00000 0.00428 0.00428 0.58126 D13 -1.15162 0.00004 0.00000 0.00062 0.00063 -1.15099 D14 -0.09121 -0.00003 0.00000 -0.00540 -0.00540 -0.09660 D15 -2.81280 -0.00001 0.00000 0.00156 0.00156 -2.81125 D16 1.74179 0.00002 0.00000 -0.00210 -0.00210 1.73969 D17 -0.54155 0.00000 0.00000 -0.00099 -0.00099 -0.54254 D18 1.56710 0.00001 0.00000 -0.00038 -0.00038 1.56673 D19 -2.71665 0.00001 0.00000 -0.00026 -0.00026 -2.71691 D20 3.00784 0.00002 0.00000 0.00571 0.00571 3.01355 D21 -1.16668 0.00003 0.00000 0.00632 0.00632 -1.16037 D22 0.83275 0.00003 0.00000 0.00644 0.00644 0.83918 D23 1.21811 -0.00003 0.00000 0.00338 0.00338 1.22149 D24 -2.95642 -0.00002 0.00000 0.00399 0.00399 -2.95243 D25 -0.95698 -0.00002 0.00000 0.00411 0.00411 -0.95288 D26 0.99954 0.00000 0.00000 0.00093 0.00093 1.00047 D27 -3.03677 -0.00002 0.00000 0.00032 0.00033 -3.03644 D28 -0.99872 0.00004 0.00000 0.00015 0.00015 -0.99857 D29 3.11336 0.00001 0.00000 0.00130 0.00130 3.11467 D30 -0.92295 -0.00002 0.00000 0.00070 0.00071 -0.92224 D31 1.11511 0.00004 0.00000 0.00052 0.00052 1.11563 D32 -1.12479 0.00003 0.00000 0.00090 0.00090 -1.12389 D33 1.12208 0.00000 0.00000 0.00030 0.00031 1.12239 D34 -3.12305 0.00006 0.00000 0.00012 0.00012 -3.12292 D35 2.73501 -0.00002 0.00000 -0.00072 -0.00072 2.73429 D36 -1.54821 -0.00002 0.00000 -0.00087 -0.00087 -1.54908 D37 0.55999 -0.00003 0.00000 -0.00138 -0.00138 0.55861 D38 -0.82732 0.00002 0.00000 0.00611 0.00611 -0.82122 D39 1.17264 0.00002 0.00000 0.00596 0.00596 1.17860 D40 -3.00235 0.00001 0.00000 0.00546 0.00546 -2.99689 D41 0.96599 -0.00001 0.00000 0.00408 0.00407 0.97007 D42 2.96596 -0.00001 0.00000 0.00393 0.00393 2.96988 D43 -1.20903 -0.00002 0.00000 0.00342 0.00342 -1.20561 D44 -0.99310 0.00000 0.00000 0.00079 0.00079 -0.99231 D45 3.04396 -0.00002 0.00000 -0.00027 -0.00028 3.04368 D46 1.00624 -0.00003 0.00000 -0.00055 -0.00055 1.00569 D47 -3.10789 0.00002 0.00000 0.00122 0.00122 -3.10668 D48 0.92917 0.00000 0.00000 0.00016 0.00015 0.92932 D49 -1.10855 -0.00001 0.00000 -0.00012 -0.00012 -1.10867 D50 1.12954 0.00003 0.00000 0.00080 0.00080 1.13034 D51 -1.11658 0.00000 0.00000 -0.00027 -0.00027 -1.11685 D52 3.12888 0.00000 0.00000 -0.00054 -0.00054 3.12834 D53 -0.01094 0.00002 0.00000 -0.00024 -0.00024 -0.01118 D54 -2.10898 0.00002 0.00000 -0.00062 -0.00062 -2.10960 D55 2.15629 0.00001 0.00000 -0.00113 -0.00113 2.15516 D56 -2.17859 0.00001 0.00000 -0.00107 -0.00107 -2.17966 D57 2.00655 0.00001 0.00000 -0.00144 -0.00144 2.00511 D58 -0.01137 0.00000 0.00000 -0.00195 -0.00195 -0.01332 D59 2.08546 0.00001 0.00000 -0.00058 -0.00058 2.08488 D60 -0.01258 0.00001 0.00000 -0.00096 -0.00096 -0.01354 D61 -2.03050 0.00000 0.00000 -0.00146 -0.00146 -2.03197 D62 -1.79121 0.00008 0.00000 0.00194 0.00194 -1.78927 D63 2.36821 0.00006 0.00000 0.00223 0.00223 2.37045 D64 0.29412 0.00003 0.00000 0.00109 0.00108 0.29520 D65 1.78692 -0.00001 0.00000 0.00237 0.00237 1.78929 D66 -2.37331 0.00003 0.00000 0.00335 0.00335 -2.36995 D67 -0.29837 0.00005 0.00000 0.00323 0.00324 -0.29514 D68 -0.00373 -0.00002 0.00000 -0.00103 -0.00103 -0.00476 D69 -1.76842 -0.00007 0.00000 -0.01009 -0.01008 -1.77850 D70 1.91414 0.00000 0.00000 0.00263 0.00262 1.91676 D71 1.77516 -0.00002 0.00000 -0.00889 -0.00891 1.76625 D72 0.01047 -0.00007 0.00000 -0.01795 -0.01795 -0.00749 D73 -2.59016 -0.00001 0.00000 -0.00523 -0.00525 -2.59541 D74 -1.92499 0.00008 0.00000 0.00371 0.00371 -1.92127 D75 2.59351 0.00003 0.00000 -0.00535 -0.00533 2.58818 D76 -0.00712 0.00010 0.00000 0.00737 0.00737 0.00025 D77 -2.15576 -0.00004 0.00000 0.00037 0.00037 -2.15539 D78 -0.17839 -0.00008 0.00000 -0.00508 -0.00508 -0.18347 D79 2.47195 0.00002 0.00000 0.00669 0.00669 2.47864 D80 2.16049 -0.00007 0.00000 -0.00141 -0.00141 2.15908 D81 0.18957 -0.00009 0.00000 -0.00642 -0.00642 0.18316 D82 -2.47714 0.00000 0.00000 0.00532 0.00533 -2.47182 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007792 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-3.958096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782877 0.705970 1.528898 2 6 0 0.786366 -0.705489 1.529398 3 6 0 1.108557 -1.365777 0.357685 4 6 0 1.106539 1.367030 0.358561 5 1 0 0.313930 1.244701 2.348450 6 1 0 0.321278 -1.246023 2.349897 7 1 0 0.973656 -2.445114 0.306071 8 1 0 0.966546 2.445543 0.304831 9 6 0 2.118083 0.780406 -0.603988 10 1 0 1.955290 1.178408 -1.614556 11 1 0 3.114535 1.136743 -0.308326 12 6 0 2.113263 -0.777214 -0.611087 13 1 0 3.111105 -1.142814 -0.332294 14 1 0 1.934555 -1.165087 -1.623054 15 6 0 -2.578346 0.001281 0.174394 16 6 0 -0.716699 0.688422 -0.875281 17 6 0 -0.716082 -0.694941 -0.869600 18 1 0 -3.470062 -0.001479 -0.477252 19 1 0 -0.385445 1.340581 -1.671665 20 1 0 -0.389733 -1.351922 -1.664202 21 1 0 -2.872088 0.006211 1.227830 22 8 0 -1.781442 1.144539 -0.102318 23 8 0 -1.781637 -1.143958 -0.092441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411464 0.000000 3 C 2.402071 1.383003 0.000000 4 C 1.382550 2.401812 2.732807 0.000000 5 H 1.087110 2.167322 3.377746 2.145425 0.000000 6 H 2.167347 1.087061 2.145474 3.377883 2.490735 7 H 3.385415 2.134924 1.088959 3.814820 4.268640 8 H 2.134991 3.385415 3.814331 1.088888 2.458518 9 C 2.517443 2.921077 2.559308 1.514546 3.491050 10 H 3.388075 3.847063 3.328598 2.156188 4.289974 11 H 2.999598 3.491621 3.275687 2.128337 3.861800 12 C 2.923918 2.519419 1.514714 2.559588 4.010561 13 H 3.507518 3.010242 2.129785 3.285556 4.550912 14 H 3.842138 3.386373 2.155430 3.320245 4.919995 15 C 3.691759 3.695517 3.936457 3.934153 3.825948 16 C 2.833569 3.159853 3.011892 2.303708 3.429881 17 C 3.156299 2.830662 2.299034 3.013644 3.896021 18 H 4.755272 4.758093 4.849967 4.849399 4.884276 19 H 3.465734 3.975720 3.697928 2.519630 4.081623 20 H 3.975654 3.464125 2.516563 3.704470 4.831043 21 H 3.733507 3.739217 4.299422 4.293824 3.597271 22 O 3.070658 3.560722 3.855565 2.932976 3.225970 23 O 3.553548 3.068754 2.933434 3.853572 4.006875 6 7 8 9 10 6 H 0.000000 7 H 2.457772 0.000000 8 H 4.269230 4.890663 0.000000 9 C 4.007538 3.541454 2.219160 0.000000 10 H 4.925926 4.216909 2.503456 1.098250 0.000000 11 H 4.532770 4.217884 2.588972 1.098776 1.746946 12 C 3.492623 2.218507 3.541190 1.557644 2.203715 13 H 3.871425 2.583057 4.228637 2.181441 2.892779 14 H 4.288771 2.506655 4.206000 2.203887 2.343601 15 C 3.833588 4.314963 4.307863 4.823832 5.013962 16 C 3.901441 3.751259 2.704340 2.849219 2.815340 17 C 3.427093 2.701948 3.751422 3.206195 3.346733 18 H 4.890390 5.131431 5.126701 5.644003 5.667454 19 H 4.833522 4.482196 2.637302 2.778737 2.347041 20 H 4.077958 2.633605 4.487463 3.458325 3.450241 21 H 3.608976 4.652782 4.640838 5.371846 5.723353 22 O 4.018653 4.543452 3.067544 3.948488 4.031275 23 O 3.224543 3.073021 4.538156 4.378661 4.655624 11 12 13 14 15 11 H 0.000000 12 C 2.181156 0.000000 13 H 2.279685 1.098671 0.000000 14 H 2.901600 1.098390 1.746662 0.000000 15 C 5.825048 4.820189 5.825421 4.995749 0.000000 16 C 3.898818 3.197901 4.277890 3.320212 2.244929 17 C 4.282957 2.842321 3.890585 2.795463 2.245589 18 H 6.684385 5.638545 6.680975 5.645949 1.104449 19 H 3.761663 3.442880 4.492998 3.415133 3.163933 20 H 4.506855 2.775667 3.751476 2.332148 3.162534 21 H 6.283114 5.371135 6.289105 5.709930 1.093634 22 O 4.900316 4.372723 5.405728 4.632024 1.420796 23 O 5.405618 3.946358 4.898618 4.019118 1.420394 16 17 18 19 20 16 C 0.000000 17 C 1.383375 0.000000 18 H 2.866252 2.866920 0.000000 19 H 1.081327 2.212686 3.569679 0.000000 20 H 2.211856 1.081444 3.566648 2.692517 0.000000 21 H 3.087748 3.088557 1.806913 4.046110 4.046043 22 O 1.392549 2.259955 2.074938 2.109524 3.257093 23 O 2.259325 1.393197 2.074637 3.258257 2.109758 21 22 23 21 H 0.000000 22 O 2.062665 0.000000 23 O 2.062786 2.288518 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 -0.812499 -0.704152 1.467463 2 6 0 -0.815513 0.707308 1.466412 3 6 0 -1.103463 1.366482 0.285197 4 6 0 -1.102416 -1.366322 0.288937 5 1 0 -0.367630 -1.242181 2.300785 6 1 0 -0.374156 1.248545 2.299460 7 1 0 -0.966754 2.445723 0.236396 8 1 0 -0.961301 -2.444935 0.240385 9 6 0 -2.085504 -0.780377 -0.703059 10 1 0 -1.893699 -1.179477 -1.708088 11 1 0 -3.090212 -1.136092 -0.435965 12 6 0 -2.079943 0.777233 -0.711615 13 1 0 -3.085302 1.143437 -0.462164 14 1 0 -1.871917 1.164001 -1.718390 15 6 0 2.586724 -0.001929 0.209986 16 6 0 0.755968 -0.689569 -0.892370 17 6 0 0.755665 0.693799 -0.888129 18 1 0 3.496910 -0.000126 -0.415607 19 1 0 0.447653 -1.342449 -1.697328 20 1 0 0.452654 1.350059 -1.692510 21 1 0 2.849884 -0.005860 1.271479 22 8 0 1.797760 -1.145221 -0.088476 23 8 0 1.798460 1.143285 -0.080948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528930 0.9988294 0.9273065 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0969509256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001609 -0.000127 0.000800 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490584160 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031562 -0.000027022 0.000093514 2 6 0.000007068 -0.000032067 -0.000122199 3 6 0.000038906 0.000017504 0.000114190 4 6 -0.000033444 0.000016679 -0.000084574 5 1 -0.000000321 -0.000006562 -0.000006043 6 1 0.000003357 -0.000005121 0.000007660 7 1 -0.000037601 0.000008821 -0.000014382 8 1 0.000037745 0.000011080 0.000025685 9 6 0.000053785 0.000010602 0.000009502 10 1 -0.000034899 -0.000002692 -0.000004179 11 1 -0.000002421 0.000008910 -0.000039278 12 6 -0.000052597 0.000001279 -0.000009034 13 1 0.000003162 0.000005235 0.000031993 14 1 0.000031161 -0.000003689 -0.000001165 15 6 0.000012106 0.000083425 -0.000101896 16 6 0.000157149 -0.000023782 0.000080914 17 6 -0.000353325 0.000032608 -0.000049897 18 1 -0.000039717 0.000025591 0.000015130 19 1 -0.000045220 -0.000020487 -0.000033871 20 1 0.000047452 -0.000007281 0.000031427 21 1 0.000001877 -0.000028498 -0.000007616 22 8 -0.000025102 -0.000047619 0.000039510 23 8 0.000262442 -0.000016914 0.000024609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353325 RMS 0.000068840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183027 RMS 0.000024600 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00043 0.00324 0.00382 0.00530 Eigenvalues --- 0.01347 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02390 0.02529 0.02834 0.03216 0.03543 Eigenvalues --- 0.03627 0.04080 0.04362 0.04649 0.05187 Eigenvalues --- 0.05190 0.05474 0.07200 0.07202 0.07505 Eigenvalues --- 0.07546 0.07947 0.08525 0.09196 0.09474 Eigenvalues --- 0.09548 0.10133 0.10659 0.10970 0.11803 Eigenvalues --- 0.11868 0.12648 0.14571 0.18601 0.18984 Eigenvalues --- 0.23134 0.25514 0.25814 0.25892 0.28657 Eigenvalues --- 0.29240 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31975 0.32748 0.33970 0.35266 0.35275 Eigenvalues --- 0.35975 0.36065 0.37320 0.38792 0.39094 Eigenvalues --- 0.41581 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56186 0.56152 -0.17534 0.17382 0.15686 D82 R21 D12 D6 D17 1 -0.15580 -0.12382 -0.11782 0.11754 0.11302 RFO step: Lambda0=1.001112666D-08 Lambda=-4.06099674D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502793 RMS(Int)= 0.00001550 Iteration 2 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 -0.00001 -0.00002 2.66727 R2 2.61264 0.00007 0.00000 0.00041 0.00041 2.61305 R3 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R4 2.61350 -0.00009 0.00000 -0.00040 -0.00040 2.61310 R5 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R6 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05777 R7 2.86240 0.00000 0.00000 -0.00013 -0.00013 2.86227 R8 4.34454 0.00001 0.00000 0.00445 0.00445 4.34899 R9 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R10 2.86208 0.00000 0.00000 0.00015 0.00015 2.86223 R11 4.35338 -0.00002 0.00000 -0.00426 -0.00426 4.34912 R12 2.07539 0.00001 0.00000 0.00014 0.00014 2.07553 R13 2.07639 -0.00001 0.00000 -0.00009 -0.00009 2.07629 R14 2.94352 0.00000 0.00000 -0.00001 0.00000 2.94351 R15 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R16 2.07566 0.00000 0.00000 -0.00012 -0.00012 2.07553 R17 2.08711 0.00002 0.00000 0.00003 0.00003 2.08713 R18 2.06667 -0.00001 0.00000 -0.00003 -0.00003 2.06664 R19 2.68492 -0.00006 0.00000 -0.00002 -0.00001 2.68490 R20 2.68416 0.00005 0.00000 0.00001 0.00001 2.68416 R21 2.61420 -0.00004 0.00000 0.00000 0.00000 2.61420 R22 2.04341 0.00000 0.00000 0.00013 0.00013 2.04354 R23 2.63154 -0.00001 0.00000 0.00022 0.00022 2.63176 R24 2.04363 0.00000 0.00000 -0.00013 -0.00013 2.04350 R25 2.63276 -0.00018 0.00000 -0.00063 -0.00063 2.63213 A1 2.06902 -0.00003 0.00000 -0.00008 -0.00008 2.06894 A2 2.09020 0.00001 0.00000 0.00003 0.00003 2.09022 A3 2.09694 0.00002 0.00000 -0.00024 -0.00024 2.09670 A4 2.06884 0.00003 0.00000 0.00009 0.00009 2.06892 A5 2.09030 -0.00001 0.00000 -0.00001 0.00000 2.09030 A6 2.09641 -0.00001 0.00000 0.00030 0.00030 2.09671 A7 2.07660 -0.00001 0.00000 0.00051 0.00051 2.07711 A8 2.10700 0.00001 0.00000 -0.00102 -0.00102 2.10598 A9 1.69922 0.00000 0.00000 -0.00025 -0.00025 1.69897 A10 2.02304 0.00000 0.00000 0.00067 0.00068 2.02372 A11 1.73715 -0.00001 0.00000 -0.00129 -0.00129 1.73586 A12 1.64249 0.00000 0.00000 0.00110 0.00109 1.64358 A13 2.07746 0.00000 0.00000 -0.00047 -0.00047 2.07698 A14 2.10499 0.00000 0.00000 0.00098 0.00098 2.10596 A15 1.69840 -0.00002 0.00000 0.00039 0.00040 1.69879 A16 2.02433 -0.00001 0.00000 -0.00070 -0.00069 2.02364 A17 1.73512 0.00002 0.00000 0.00118 0.00118 1.73630 A18 1.64497 0.00001 0.00000 -0.00109 -0.00110 1.64387 A19 1.92349 0.00000 0.00000 -0.00065 -0.00064 1.92286 A20 1.88501 0.00001 0.00000 0.00084 0.00085 1.88586 A21 1.96942 -0.00002 0.00000 -0.00020 -0.00023 1.96919 A22 1.83848 -0.00001 0.00000 -0.00022 -0.00022 1.83826 A23 1.93664 0.00001 0.00000 0.00006 0.00007 1.93671 A24 1.90533 0.00001 0.00000 0.00020 0.00020 1.90554 A25 1.96893 0.00002 0.00000 0.00027 0.00025 1.96918 A26 1.88686 -0.00001 0.00000 -0.00087 -0.00086 1.88600 A27 1.92210 0.00000 0.00000 0.00064 0.00065 1.92275 A28 1.90582 0.00000 0.00000 -0.00025 -0.00025 1.90558 A29 1.93673 -0.00001 0.00000 -0.00006 -0.00005 1.93668 A30 1.83801 0.00000 0.00000 0.00023 0.00022 1.83824 A31 1.92995 -0.00002 0.00000 -0.00011 -0.00011 1.92984 A32 1.91766 0.00001 0.00000 0.00019 0.00019 1.91785 A33 1.91773 0.00004 0.00000 0.00005 0.00005 1.91778 A34 1.91200 0.00000 0.00000 0.00003 0.00002 1.91202 A35 1.91266 -0.00003 0.00000 -0.00019 -0.00019 1.91247 A36 1.87297 0.00000 0.00000 0.00004 0.00004 1.87301 A37 1.86713 0.00002 0.00000 0.00112 0.00111 1.86825 A38 1.54514 0.00001 0.00000 0.00052 0.00052 1.54566 A39 1.78376 -0.00001 0.00000 0.00224 0.00224 1.78600 A40 2.22181 -0.00001 0.00000 -0.00105 -0.00106 2.22075 A41 1.90244 -0.00001 0.00000 -0.00058 -0.00058 1.90186 A42 2.03252 0.00001 0.00000 -0.00035 -0.00035 2.03216 A43 1.86956 -0.00001 0.00000 -0.00111 -0.00112 1.86843 A44 1.54626 0.00000 0.00000 -0.00081 -0.00080 1.54546 A45 1.78768 -0.00006 0.00000 -0.00185 -0.00185 1.78583 A46 2.22008 0.00000 0.00000 0.00099 0.00098 2.22106 A47 1.90100 0.00004 0.00000 0.00065 0.00066 1.90166 A48 2.03183 -0.00001 0.00000 0.00033 0.00033 2.03216 A49 1.84772 -0.00003 0.00000 0.00008 0.00008 1.84780 A50 1.84827 -0.00002 0.00000 -0.00025 -0.00025 1.84803 D1 -0.00416 0.00000 0.00000 0.00458 0.00458 0.00042 D2 -2.89574 0.00000 0.00000 0.00283 0.00283 -2.89292 D3 2.89019 0.00000 0.00000 0.00322 0.00322 2.89341 D4 -0.00139 0.00000 0.00000 0.00146 0.00146 0.00007 D5 2.98700 0.00001 0.00000 0.00015 0.00016 2.98716 D6 -0.58086 0.00000 0.00000 -0.00052 -0.00051 -0.58137 D7 1.15336 0.00000 0.00000 -0.00134 -0.00135 1.15202 D8 0.09363 0.00001 0.00000 0.00148 0.00148 0.09512 D9 2.80896 0.00000 0.00000 0.00081 0.00082 2.80977 D10 -1.74000 0.00000 0.00000 -0.00001 -0.00002 -1.74002 D11 -2.98728 0.00001 0.00000 0.00026 0.00025 -2.98703 D12 0.58126 -0.00001 0.00000 -0.00036 -0.00036 0.58089 D13 -1.15099 -0.00001 0.00000 -0.00128 -0.00127 -1.15227 D14 -0.09660 0.00001 0.00000 0.00197 0.00197 -0.09463 D15 -2.81125 0.00000 0.00000 0.00136 0.00135 -2.80990 D16 1.73969 0.00000 0.00000 0.00044 0.00044 1.74013 D17 -0.54254 0.00000 0.00000 -0.00823 -0.00823 -0.55077 D18 1.56673 0.00000 0.00000 -0.00897 -0.00897 1.55776 D19 -2.71691 0.00000 0.00000 -0.00884 -0.00884 -2.72575 D20 3.01355 -0.00001 0.00000 -0.00881 -0.00881 3.00474 D21 -1.16037 -0.00001 0.00000 -0.00955 -0.00955 -1.16991 D22 0.83918 -0.00002 0.00000 -0.00942 -0.00942 0.82977 D23 1.22149 0.00000 0.00000 -0.00804 -0.00804 1.21345 D24 -2.95243 0.00000 0.00000 -0.00878 -0.00878 -2.96121 D25 -0.95288 -0.00001 0.00000 -0.00865 -0.00865 -0.96153 D26 1.00047 0.00001 0.00000 -0.00495 -0.00494 0.99552 D27 -3.03644 0.00001 0.00000 -0.00444 -0.00444 -3.04088 D28 -0.99857 -0.00001 0.00000 -0.00444 -0.00444 -1.00301 D29 3.11467 0.00000 0.00000 -0.00481 -0.00481 3.10986 D30 -0.92224 0.00000 0.00000 -0.00430 -0.00430 -0.92654 D31 1.11563 -0.00002 0.00000 -0.00430 -0.00430 1.11133 D32 -1.12389 0.00001 0.00000 -0.00409 -0.00408 -1.12796 D33 1.12239 0.00000 0.00000 -0.00357 -0.00357 1.11882 D34 -3.12292 -0.00001 0.00000 -0.00358 -0.00357 -3.12649 D35 2.73429 -0.00001 0.00000 -0.00866 -0.00867 2.72562 D36 -1.54908 -0.00001 0.00000 -0.00880 -0.00880 -1.55788 D37 0.55861 -0.00001 0.00000 -0.00810 -0.00810 0.55051 D38 -0.82122 -0.00002 0.00000 -0.00928 -0.00928 -0.83050 D39 1.17860 -0.00002 0.00000 -0.00941 -0.00941 1.16919 D40 -2.99689 -0.00002 0.00000 -0.00871 -0.00871 -3.00560 D41 0.97007 0.00000 0.00000 -0.00864 -0.00864 0.96143 D42 2.96988 0.00000 0.00000 -0.00877 -0.00877 2.96111 D43 -1.20561 0.00001 0.00000 -0.00808 -0.00807 -1.21368 D44 -0.99231 0.00001 0.00000 -0.00487 -0.00488 -0.99719 D45 3.04368 0.00001 0.00000 -0.00418 -0.00418 3.03950 D46 1.00569 -0.00001 0.00000 -0.00412 -0.00412 1.00157 D47 -3.10668 0.00000 0.00000 -0.00478 -0.00479 -3.11147 D48 0.92932 0.00001 0.00000 -0.00409 -0.00409 0.92523 D49 -1.10867 -0.00001 0.00000 -0.00403 -0.00403 -1.11271 D50 1.13034 0.00001 0.00000 -0.00402 -0.00403 1.12631 D51 -1.11685 0.00001 0.00000 -0.00333 -0.00334 -1.12019 D52 3.12834 0.00000 0.00000 -0.00327 -0.00328 3.12506 D53 -0.01118 0.00000 0.00000 0.01146 0.01146 0.00028 D54 -2.10960 0.00001 0.00000 0.01256 0.01256 -2.09704 D55 2.15516 0.00001 0.00000 0.01246 0.01246 2.16762 D56 -2.17966 0.00001 0.00000 0.01242 0.01242 -2.16724 D57 2.00511 0.00002 0.00000 0.01351 0.01352 2.01862 D58 -0.01332 0.00002 0.00000 0.01342 0.01342 0.00010 D59 2.08488 0.00001 0.00000 0.01253 0.01253 2.09741 D60 -0.01354 0.00001 0.00000 0.01363 0.01363 0.00009 D61 -2.03197 0.00002 0.00000 0.01354 0.01353 -2.01843 D62 -1.78927 -0.00004 0.00000 0.00013 0.00013 -1.78914 D63 2.37045 -0.00002 0.00000 0.00013 0.00013 2.37058 D64 0.29520 0.00002 0.00000 0.00032 0.00032 0.29553 D65 1.78929 -0.00001 0.00000 0.00031 0.00031 1.78960 D66 -2.36995 -0.00003 0.00000 0.00008 0.00008 -2.36987 D67 -0.29514 -0.00005 0.00000 0.00003 0.00003 -0.29511 D68 -0.00476 0.00000 0.00000 0.00569 0.00569 0.00093 D69 -1.77850 0.00002 0.00000 0.00724 0.00725 -1.77125 D70 1.91676 -0.00005 0.00000 0.00333 0.00333 1.92009 D71 1.76625 0.00004 0.00000 0.00684 0.00683 1.77308 D72 -0.00749 0.00005 0.00000 0.00839 0.00839 0.00090 D73 -2.59541 -0.00002 0.00000 0.00447 0.00447 -2.59094 D74 -1.92127 0.00002 0.00000 0.00285 0.00285 -1.91843 D75 2.58818 0.00003 0.00000 0.00440 0.00440 2.59258 D76 0.00025 -0.00004 0.00000 0.00048 0.00048 0.00073 D77 -2.15539 -0.00001 0.00000 -0.00256 -0.00255 -2.15794 D78 -0.18347 0.00000 0.00000 -0.00048 -0.00048 -0.18394 D79 2.47864 -0.00002 0.00000 -0.00422 -0.00422 2.47442 D80 2.15908 0.00002 0.00000 -0.00217 -0.00217 2.15690 D81 0.18316 0.00005 0.00000 -0.00030 -0.00030 0.18285 D82 -2.47182 -0.00001 0.00000 -0.00397 -0.00397 -2.47578 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.023218 0.001800 NO RMS Displacement 0.005028 0.001200 NO Predicted change in Energy=-2.032885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785081 0.705950 1.529254 2 6 0 0.784592 -0.705506 1.529278 3 6 0 1.107357 -1.366309 0.358264 4 6 0 1.107805 1.366492 0.358110 5 1 0 0.318562 1.245738 2.349465 6 1 0 0.317658 -1.245013 2.349439 7 1 0 0.969466 -2.445176 0.305481 8 1 0 0.970707 2.445471 0.305528 9 6 0 2.115682 0.778700 -0.607692 10 1 0 1.944827 1.171536 -1.619030 11 1 0 3.112932 1.139645 -0.320612 12 6 0 2.115594 -0.778941 -0.607454 13 1 0 3.112757 -1.139950 -0.320183 14 1 0 1.944798 -1.172039 -1.618699 15 6 0 -2.578553 -0.000704 0.174045 16 6 0 -0.716714 0.692051 -0.871914 17 6 0 -0.716281 -0.691321 -0.872640 18 1 0 -3.470230 -0.000265 -0.477684 19 1 0 -0.388314 1.346981 -1.667297 20 1 0 -0.386835 -1.345464 -1.668213 21 1 0 -2.872487 -0.001309 1.227421 22 8 0 -1.781641 1.144001 -0.096551 23 8 0 -1.781718 -1.144548 -0.098366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411456 0.000000 3 C 2.401944 1.382791 0.000000 4 C 1.382768 2.401933 2.732801 0.000000 5 H 1.087087 2.167313 3.377850 2.145456 0.000000 6 H 2.167358 1.087087 2.145487 3.377822 2.490751 7 H 3.385441 2.135019 1.088923 3.814541 4.269003 8 H 2.134924 3.385390 3.814593 1.088924 2.458116 9 C 2.518399 2.922552 2.559464 1.514626 3.491783 10 H 3.387251 3.844642 3.324410 2.155851 4.289428 11 H 3.004827 3.499692 3.280703 2.129003 3.866403 12 C 2.922445 2.518449 1.514647 2.559460 4.008992 13 H 3.499405 3.004929 2.129121 3.280574 4.541592 14 H 3.844658 3.387254 2.155790 3.324526 4.923070 15 C 3.694589 3.693798 3.935065 3.936031 3.831363 16 C 2.832171 3.157975 3.012875 2.301456 3.428651 17 C 3.158410 2.832319 2.301388 3.012745 3.899367 18 H 4.757543 4.756971 4.849658 4.850256 4.888787 19 H 3.464927 3.975740 3.701603 2.518140 4.079743 20 H 3.975611 3.464929 2.517866 3.700628 4.832561 21 H 3.737530 3.736474 4.296256 4.297594 3.605122 22 O 3.069722 3.556620 3.854195 2.933449 3.225554 23 O 3.558363 3.070493 2.933333 3.855262 4.014538 6 7 8 9 10 6 H 0.000000 7 H 2.458253 0.000000 8 H 4.268925 4.890647 0.000000 9 C 4.009106 3.541338 2.218799 0.000000 10 H 4.923020 4.211374 2.505143 1.098324 0.000000 11 H 4.541951 4.223432 2.585800 1.098728 1.746818 12 C 3.491850 2.218873 3.541347 1.557641 2.203816 13 H 3.866587 2.586265 4.223167 2.181293 2.897246 14 H 4.289409 2.504919 4.211637 2.203797 2.343575 15 C 3.829972 4.310586 4.312575 4.822284 5.005020 16 C 3.898623 3.751220 2.703375 2.846013 2.805688 17 C 3.428907 2.702909 3.751463 3.201746 3.332991 18 H 4.887752 5.128531 5.130006 5.641463 5.656733 19 H 4.832287 4.485072 2.635462 2.777715 2.340225 20 H 4.080188 2.635220 4.484391 3.449547 3.431378 21 H 3.603159 4.645758 4.648307 5.371954 5.717024 22 O 4.012146 4.540089 3.070979 3.947637 4.025576 23 O 3.226333 3.069811 4.541719 4.375846 4.643684 11 12 13 14 15 11 H 0.000000 12 C 2.181269 0.000000 13 H 2.279596 1.098720 0.000000 14 H 2.897145 1.098324 1.746798 0.000000 15 C 5.825639 4.821971 5.825216 5.004664 0.000000 16 C 3.894927 3.202456 4.280827 3.334092 2.245080 17 C 4.280192 2.845614 3.894612 2.805180 2.245119 18 H 6.682970 5.641330 6.682769 5.656633 1.104463 19 H 3.757029 3.451430 4.500782 3.433836 3.162901 20 H 4.498907 2.776385 3.755871 2.338598 3.163213 21 H 6.286766 5.371446 6.286074 5.716402 1.093618 22 O 4.899700 4.375748 5.405698 4.644063 1.420789 23 O 5.405972 3.947389 4.899501 4.024810 1.420398 16 17 18 19 20 16 C 0.000000 17 C 1.383373 0.000000 18 H 2.866456 2.866668 0.000000 19 H 1.081394 2.212175 3.567696 0.000000 20 H 2.212325 1.081375 3.568507 2.692445 0.000000 21 H 3.087931 3.087977 1.806843 4.045788 4.045975 22 O 1.392665 2.259583 2.075076 2.109456 3.257766 23 O 2.259582 1.392865 2.074690 3.257428 2.109617 21 22 23 21 H 0.000000 22 O 2.062664 0.000000 23 O 2.062640 2.288550 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 -0.814784 -0.707103 1.466321 2 6 0 -0.814020 0.704352 1.467601 3 6 0 -1.102540 1.366249 0.288296 4 6 0 -1.103516 -1.366551 0.285724 5 1 0 -0.372366 -1.247711 2.299248 6 1 0 -0.370977 1.243038 2.301441 7 1 0 -0.962966 2.445131 0.240487 8 1 0 -0.965160 -2.445514 0.236193 9 6 0 -2.082829 -0.777693 -0.708400 10 1 0 -1.882775 -1.169682 -1.714699 11 1 0 -3.088059 -1.138669 -0.450696 12 6 0 -2.082444 0.779948 -0.706788 13 1 0 -3.087453 1.140925 -0.448255 14 1 0 -1.882300 1.173892 -1.712305 15 6 0 2.586897 -0.000005 0.209909 16 6 0 0.756058 -0.691437 -0.890244 17 6 0 0.755916 0.691936 -0.889765 18 1 0 3.497110 -0.000071 -0.415671 19 1 0 0.450750 -1.345598 -1.695399 20 1 0 0.449822 1.346847 -1.693987 21 1 0 2.850141 -0.000387 1.271371 22 8 0 1.797950 -1.144298 -0.084704 23 8 0 1.798525 1.144251 -0.084502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528823 0.9987416 0.9272273 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0889062168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000612 0.000050 -0.000004 Ang= -0.07 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=164758057. 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) = -500.490586089 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027643 0.000000849 0.000001668 2 6 0.000015928 -0.000018464 -0.000024959 3 6 -0.000015856 0.000013623 0.000010558 4 6 0.000014252 0.000012243 0.000022959 5 1 -0.000006298 -0.000000234 -0.000004797 6 1 -0.000004897 0.000002381 -0.000002650 7 1 0.000009923 -0.000000891 0.000014650 8 1 -0.000002878 0.000001715 0.000001795 9 6 -0.000000999 0.000006284 -0.000002450 10 1 -0.000006868 0.000001406 0.000000033 11 1 -0.000002683 0.000003888 -0.000008910 12 6 -0.000009856 -0.000014923 -0.000001507 13 1 -0.000001251 -0.000005733 0.000001349 14 1 0.000001886 0.000001513 -0.000001151 15 6 -0.000023014 0.000126004 -0.000037668 16 6 0.000030552 -0.000028714 -0.000082171 17 6 -0.000097348 0.000031508 0.000005245 18 1 -0.000018734 0.000017541 0.000001005 19 1 0.000026880 -0.000003514 0.000005517 20 1 -0.000017057 0.000012736 -0.000014615 21 1 -0.000006049 -0.000011743 0.000003493 22 8 -0.000023495 -0.000092715 0.000068092 23 8 0.000165506 -0.000054760 0.000044516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165506 RMS 0.000036050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084347 RMS 0.000015476 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00310 0.00336 0.00539 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02399 0.02531 0.02833 0.03215 0.03539 Eigenvalues --- 0.03627 0.04080 0.04362 0.04645 0.05187 Eigenvalues --- 0.05190 0.05474 0.07190 0.07202 0.07505 Eigenvalues --- 0.07542 0.07950 0.08525 0.09195 0.09482 Eigenvalues --- 0.09554 0.10150 0.10659 0.10970 0.11804 Eigenvalues --- 0.11869 0.12652 0.14570 0.18601 0.18983 Eigenvalues --- 0.23131 0.25514 0.25827 0.25893 0.28657 Eigenvalues --- 0.29243 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31977 0.32750 0.33972 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37329 0.38792 0.39096 Eigenvalues --- 0.41582 0.41598 0.43842 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56281 0.56050 -0.17500 0.17409 0.15733 D82 R21 D6 D12 D37 1 -0.15636 -0.12382 0.11792 -0.11736 -0.11215 RFO step: Lambda0=7.618360977D-09 Lambda=-8.42154022D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096182 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 -0.00001 -0.00002 2.66725 R2 2.61305 0.00000 0.00000 -0.00006 -0.00006 2.61299 R3 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61310 -0.00002 0.00000 0.00002 0.00002 2.61312 R5 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R7 2.86227 -0.00001 0.00000 -0.00002 -0.00002 2.86225 R8 4.34899 0.00000 0.00000 -0.00189 -0.00189 4.34710 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 4.34912 -0.00002 0.00000 0.00100 0.00100 4.35012 R12 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R16 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R17 2.08713 0.00002 0.00000 0.00009 0.00009 2.08722 R18 2.06664 0.00000 0.00000 -0.00005 -0.00005 2.06659 R19 2.68490 -0.00007 0.00000 -0.00067 -0.00067 2.68423 R20 2.68416 0.00008 0.00000 0.00052 0.00052 2.68468 R21 2.61420 -0.00005 0.00000 0.00001 0.00001 2.61420 R22 2.04354 0.00000 0.00000 -0.00003 -0.00003 2.04351 R23 2.63176 0.00002 0.00000 0.00033 0.00033 2.63208 R24 2.04350 0.00000 0.00000 0.00007 0.00007 2.04358 R25 2.63213 -0.00006 0.00000 -0.00002 -0.00002 2.63211 A1 2.06894 0.00000 0.00000 0.00007 0.00007 2.06901 A2 2.09022 0.00000 0.00000 0.00003 0.00003 2.09026 A3 2.09670 0.00000 0.00000 -0.00006 -0.00006 2.09664 A4 2.06892 0.00001 0.00000 -0.00007 -0.00007 2.06886 A5 2.09030 0.00000 0.00000 -0.00006 -0.00006 2.09023 A6 2.09671 0.00000 0.00000 0.00002 0.00002 2.09673 A7 2.07711 -0.00001 0.00000 -0.00019 -0.00019 2.07692 A8 2.10598 0.00001 0.00000 -0.00015 -0.00015 2.10583 A9 1.69897 -0.00001 0.00000 0.00000 0.00000 1.69896 A10 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A11 1.73586 0.00001 0.00000 0.00022 0.00022 1.73608 A12 1.64358 0.00000 0.00000 0.00072 0.00072 1.64430 A13 2.07698 0.00000 0.00000 0.00007 0.00007 2.07705 A14 2.10596 0.00001 0.00000 0.00028 0.00028 2.10624 A15 1.69879 -0.00001 0.00000 -0.00047 -0.00047 1.69832 A16 2.02364 0.00000 0.00000 0.00005 0.00005 2.02369 A17 1.73630 0.00001 0.00000 -0.00001 -0.00001 1.73629 A18 1.64387 0.00000 0.00000 -0.00049 -0.00049 1.64338 A19 1.92286 0.00000 0.00000 -0.00016 -0.00016 1.92269 A20 1.88586 0.00000 0.00000 0.00019 0.00019 1.88605 A21 1.96919 -0.00001 0.00000 0.00000 0.00000 1.96919 A22 1.83826 0.00000 0.00000 -0.00008 -0.00008 1.83818 A23 1.93671 0.00000 0.00000 -0.00001 -0.00001 1.93670 A24 1.90554 0.00000 0.00000 0.00006 0.00006 1.90560 A25 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96916 A26 1.88600 0.00000 0.00000 -0.00013 -0.00013 1.88587 A27 1.92275 0.00000 0.00000 0.00008 0.00008 1.92283 A28 1.90558 0.00000 0.00000 0.00003 0.00003 1.90560 A29 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A30 1.83824 0.00000 0.00000 0.00007 0.00007 1.83830 A31 1.92984 -0.00001 0.00000 0.00012 0.00012 1.92996 A32 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A33 1.91778 0.00003 0.00000 0.00018 0.00018 1.91796 A34 1.91202 0.00001 0.00000 0.00035 0.00035 1.91237 A35 1.91247 -0.00001 0.00000 -0.00036 -0.00036 1.91211 A36 1.87301 -0.00003 0.00000 -0.00030 -0.00030 1.87270 A37 1.86825 0.00002 0.00000 -0.00023 -0.00023 1.86801 A38 1.54566 0.00000 0.00000 -0.00037 -0.00037 1.54530 A39 1.78600 -0.00003 0.00000 -0.00049 -0.00049 1.78551 A40 2.22075 0.00000 0.00000 0.00050 0.00050 2.22125 A41 1.90186 -0.00001 0.00000 -0.00025 -0.00025 1.90161 A42 2.03216 0.00002 0.00000 0.00036 0.00036 2.03252 A43 1.86843 -0.00001 0.00000 0.00029 0.00029 1.86872 A44 1.54546 0.00002 0.00000 0.00094 0.00094 1.54639 A45 1.78583 -0.00004 0.00000 -0.00085 -0.00085 1.78498 A46 2.22106 -0.00001 0.00000 -0.00047 -0.00047 2.22059 A47 1.90166 0.00002 0.00000 -0.00003 -0.00003 1.90163 A48 2.03216 0.00000 0.00000 0.00023 0.00023 2.03240 A49 1.84780 0.00002 0.00000 -0.00022 -0.00022 1.84758 A50 1.84803 -0.00001 0.00000 -0.00057 -0.00058 1.84745 D1 0.00042 -0.00001 0.00000 -0.00057 -0.00057 -0.00015 D2 -2.89292 0.00000 0.00000 -0.00006 -0.00006 -2.89297 D3 2.89341 -0.00001 0.00000 -0.00037 -0.00037 2.89304 D4 0.00007 0.00000 0.00000 0.00014 0.00014 0.00021 D5 2.98716 0.00000 0.00000 -0.00022 -0.00022 2.98694 D6 -0.58137 0.00001 0.00000 0.00087 0.00087 -0.58050 D7 1.15202 0.00000 0.00000 0.00006 0.00006 1.15208 D8 0.09512 0.00000 0.00000 -0.00043 -0.00043 0.09469 D9 2.80977 0.00001 0.00000 0.00066 0.00066 2.81043 D10 -1.74002 0.00000 0.00000 -0.00015 -0.00015 -1.74017 D11 -2.98703 0.00000 0.00000 -0.00038 -0.00038 -2.98741 D12 0.58089 0.00000 0.00000 0.00064 0.00064 0.58154 D13 -1.15227 0.00000 0.00000 -0.00017 -0.00017 -1.15244 D14 -0.09463 0.00000 0.00000 -0.00090 -0.00090 -0.09553 D15 -2.80990 -0.00001 0.00000 0.00012 0.00012 -2.80978 D16 1.74013 0.00000 0.00000 -0.00070 -0.00070 1.73943 D17 -0.55077 0.00000 0.00000 -0.00103 -0.00103 -0.55180 D18 1.55776 0.00001 0.00000 -0.00110 -0.00110 1.55666 D19 -2.72575 0.00000 0.00000 -0.00105 -0.00105 -2.72680 D20 3.00474 0.00001 0.00000 0.00000 0.00000 3.00474 D21 -1.16991 0.00001 0.00000 -0.00007 -0.00007 -1.16998 D22 0.82977 0.00001 0.00000 -0.00002 -0.00002 0.82974 D23 1.21345 0.00000 0.00000 -0.00061 -0.00061 1.21284 D24 -2.96121 0.00000 0.00000 -0.00068 -0.00068 -2.96189 D25 -0.96153 0.00000 0.00000 -0.00064 -0.00064 -0.96216 D26 0.99552 0.00001 0.00000 0.00062 0.00062 0.99614 D27 -3.04088 0.00000 0.00000 0.00053 0.00053 -3.04035 D28 -1.00301 0.00000 0.00000 0.00092 0.00092 -1.00209 D29 3.10986 0.00000 0.00000 0.00048 0.00048 3.11034 D30 -0.92654 -0.00001 0.00000 0.00039 0.00039 -0.92615 D31 1.11133 0.00000 0.00000 0.00077 0.00077 1.11210 D32 -1.12796 0.00000 0.00000 0.00063 0.00063 -1.12733 D33 1.11882 0.00000 0.00000 0.00054 0.00054 1.11936 D34 -3.12649 0.00000 0.00000 0.00093 0.00093 -3.12557 D35 2.72562 -0.00001 0.00000 -0.00138 -0.00138 2.72424 D36 -1.55788 -0.00001 0.00000 -0.00145 -0.00145 -1.55933 D37 0.55051 -0.00001 0.00000 -0.00125 -0.00125 0.54927 D38 -0.83050 0.00000 0.00000 -0.00032 -0.00032 -0.83082 D39 1.16919 0.00000 0.00000 -0.00040 -0.00040 1.16879 D40 -3.00560 0.00000 0.00000 -0.00019 -0.00019 -3.00579 D41 0.96143 0.00001 0.00000 -0.00058 -0.00058 0.96085 D42 2.96111 0.00000 0.00000 -0.00065 -0.00065 2.96046 D43 -1.21368 0.00001 0.00000 -0.00044 -0.00044 -1.21412 D44 -0.99719 0.00001 0.00000 0.00044 0.00044 -0.99676 D45 3.03950 0.00000 0.00000 0.00009 0.00009 3.03959 D46 1.00157 -0.00002 0.00000 -0.00015 -0.00015 1.00142 D47 -3.11147 0.00001 0.00000 0.00049 0.00049 -3.11097 D48 0.92523 0.00000 0.00000 0.00015 0.00015 0.92538 D49 -1.11271 -0.00001 0.00000 -0.00009 -0.00009 -1.11280 D50 1.12631 0.00001 0.00000 0.00055 0.00055 1.12686 D51 -1.12019 0.00000 0.00000 0.00021 0.00021 -1.11998 D52 3.12506 -0.00001 0.00000 -0.00003 -0.00003 3.12503 D53 0.00028 0.00000 0.00000 0.00125 0.00125 0.00153 D54 -2.09704 0.00000 0.00000 0.00141 0.00141 -2.09563 D55 2.16762 0.00000 0.00000 0.00133 0.00133 2.16895 D56 -2.16724 0.00000 0.00000 0.00147 0.00147 -2.16577 D57 2.01862 0.00000 0.00000 0.00163 0.00163 2.02026 D58 0.00010 0.00000 0.00000 0.00155 0.00155 0.00165 D59 2.09741 0.00000 0.00000 0.00153 0.00153 2.09894 D60 0.00009 0.00000 0.00000 0.00169 0.00169 0.00178 D61 -2.01843 0.00000 0.00000 0.00161 0.00161 -2.01682 D62 -1.78914 -0.00001 0.00000 0.00363 0.00364 -1.78550 D63 2.37058 -0.00001 0.00000 0.00326 0.00326 2.37384 D64 0.29553 0.00002 0.00000 0.00367 0.00367 0.29920 D65 1.78960 -0.00002 0.00000 -0.00409 -0.00409 1.78551 D66 -2.36987 -0.00001 0.00000 -0.00406 -0.00406 -2.37393 D67 -0.29511 -0.00002 0.00000 -0.00401 -0.00401 -0.29912 D68 0.00093 -0.00001 0.00000 -0.00055 -0.00055 0.00038 D69 -1.77125 -0.00002 0.00000 -0.00183 -0.00183 -1.77308 D70 1.92009 -0.00005 0.00000 -0.00141 -0.00141 1.91868 D71 1.77308 0.00001 0.00000 -0.00101 -0.00101 1.77207 D72 0.00090 -0.00001 0.00000 -0.00229 -0.00229 -0.00138 D73 -2.59094 -0.00003 0.00000 -0.00186 -0.00186 -2.59281 D74 -1.91843 0.00003 0.00000 0.00023 0.00023 -1.91819 D75 2.59258 0.00001 0.00000 -0.00104 -0.00104 2.59153 D76 0.00073 -0.00001 0.00000 -0.00062 -0.00062 0.00011 D77 -2.15794 -0.00001 0.00000 -0.00135 -0.00135 -2.15929 D78 -0.18394 -0.00001 0.00000 -0.00193 -0.00193 -0.18588 D79 2.47442 0.00000 0.00000 -0.00076 -0.00076 2.47366 D80 2.15690 0.00000 0.00000 0.00273 0.00273 2.15963 D81 0.18285 0.00002 0.00000 0.00281 0.00281 0.18567 D82 -2.47578 0.00000 0.00000 0.00342 0.00342 -2.47236 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005529 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-4.172707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785335 0.705741 1.529336 2 6 0 0.784797 -0.705707 1.529090 3 6 0 1.107170 -1.366222 0.357793 4 6 0 1.108340 1.366570 0.358467 5 1 0 0.318812 1.245419 2.349616 6 1 0 0.317684 -1.245289 2.349085 7 1 0 0.969510 -2.445126 0.305094 8 1 0 0.971102 2.445536 0.305994 9 6 0 2.115550 0.778804 -0.608045 10 1 0 1.943593 1.171444 -1.619277 11 1 0 3.113021 1.140037 -0.322105 12 6 0 2.115738 -0.778857 -0.607563 13 1 0 3.112782 -1.139673 -0.319628 14 1 0 1.945547 -1.172118 -1.618838 15 6 0 -2.578698 -0.000408 0.173824 16 6 0 -0.716755 0.691876 -0.871554 17 6 0 -0.716270 -0.691501 -0.871675 18 1 0 -3.468606 -0.000483 -0.480395 19 1 0 -0.388181 1.346887 -1.666775 20 1 0 -0.388161 -1.345597 -1.667890 21 1 0 -2.875413 -0.000775 1.226393 22 8 0 -1.781283 1.143846 -0.095342 23 8 0 -1.780569 -1.144385 -0.095656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411448 0.000000 3 C 2.401899 1.382802 0.000000 4 C 1.382737 2.401951 2.732792 0.000000 5 H 1.087086 2.167325 3.377801 2.145391 0.000000 6 H 2.167303 1.087076 2.145497 3.377795 2.490708 7 H 3.385358 2.134915 1.088926 3.814596 4.268911 8 H 2.134939 3.385412 3.814538 1.088925 2.458079 9 C 2.518573 2.922675 2.559456 1.514624 3.491956 10 H 3.387064 3.844310 3.323877 2.155735 4.289230 11 H 3.005756 3.500617 3.281316 2.129141 3.867402 12 C 2.922386 2.518341 1.514636 2.559477 4.008933 13 H 3.498746 3.004263 2.129014 3.280069 4.540902 14 H 3.844924 3.387378 2.155834 3.324994 4.923350 15 C 3.694967 3.694224 3.935088 3.936619 3.831673 16 C 2.832091 3.157688 3.012269 2.301985 3.428519 17 C 3.157841 2.831445 2.300386 3.012990 3.898688 18 H 4.757498 4.756765 4.848250 4.849841 4.889352 19 H 3.464583 3.975245 3.700798 2.518247 4.079402 20 H 3.975844 3.464964 2.517902 3.701552 4.832549 21 H 3.740591 3.739746 4.298823 4.300374 3.608005 22 O 3.069046 3.555896 3.853431 2.933508 3.224675 23 O 3.556322 3.068117 2.931529 3.854467 4.012221 6 7 8 9 10 6 H 0.000000 7 H 2.458127 0.000000 8 H 4.268883 4.890663 0.000000 9 C 4.009226 3.541321 2.218834 0.000000 10 H 4.922609 4.210893 2.505138 1.098328 0.000000 11 H 4.543010 4.223909 2.585856 1.098726 1.746769 12 C 3.491751 2.218836 3.541397 1.557661 2.203831 13 H 3.865974 2.586135 4.222786 2.181333 2.897819 14 H 4.289488 2.504937 4.212119 2.203793 2.343563 15 C 3.830211 4.310877 4.312910 4.822287 5.003955 16 C 3.898100 3.750836 2.703850 2.845865 2.804733 17 C 3.427687 2.702192 3.751683 3.201641 3.332318 18 H 4.887892 5.127391 5.129564 5.639715 5.653527 19 H 4.831640 4.484523 2.635620 2.777102 2.338847 20 H 4.079751 2.635318 4.485142 3.450351 3.431462 21 H 3.606261 4.648342 4.650511 5.374256 5.717933 22 O 4.011091 4.539596 3.071008 3.947331 4.024654 23 O 3.223291 3.068462 4.540986 4.375037 4.642615 11 12 13 14 15 11 H 0.000000 12 C 2.181333 0.000000 13 H 2.279712 1.098722 0.000000 14 H 2.896649 1.098315 1.746836 0.000000 15 C 5.825995 4.822269 5.825320 5.005530 0.000000 16 C 3.894859 3.202462 4.280718 3.334780 2.244750 17 C 4.280190 2.845639 3.894516 2.806157 2.244841 18 H 6.681590 5.639764 6.681187 5.655248 1.104509 19 H 3.756239 3.451134 4.500502 3.434235 3.162495 20 H 4.499754 2.777589 3.757235 2.340661 3.162261 21 H 6.289725 5.374049 6.288541 5.719182 1.093592 22 O 4.899555 4.375606 5.405241 4.644781 1.420436 23 O 5.405283 3.946754 4.898476 4.025518 1.420673 16 17 18 19 20 16 C 0.000000 17 C 1.383377 0.000000 18 H 2.864446 2.864604 0.000000 19 H 1.081378 2.212431 3.565378 0.000000 20 H 2.212108 1.081414 3.564914 2.692484 0.000000 21 H 3.088843 3.088833 1.806933 4.046349 4.046214 22 O 1.392839 2.259522 2.074805 2.109825 3.257456 23 O 2.259551 1.392854 2.075092 3.257852 2.109788 21 22 23 21 H 0.000000 22 O 2.062586 0.000000 23 O 2.062606 2.288231 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 -0.814329 -0.706080 1.466731 2 6 0 -0.813538 0.705368 1.466937 3 6 0 -1.102088 1.366298 0.287085 4 6 0 -1.103754 -1.366493 0.286881 5 1 0 -0.371604 -1.246093 2.299880 6 1 0 -0.370027 1.244615 2.300152 7 1 0 -0.962785 2.445193 0.238687 8 1 0 -0.965256 -2.445469 0.238029 9 6 0 -2.082743 -0.778250 -0.707924 10 1 0 -1.881938 -1.170613 -1.713933 11 1 0 -3.088063 -1.139386 -0.450805 12 6 0 -2.082672 0.779412 -0.706966 13 1 0 -3.087497 1.140323 -0.447618 14 1 0 -1.883494 1.172949 -1.712825 15 6 0 2.587300 -0.000136 0.208423 16 6 0 0.755967 -0.691761 -0.890110 17 6 0 0.755728 0.691616 -0.889818 18 1 0 3.495596 -0.000025 -0.420018 19 1 0 0.450208 -1.346470 -1.694626 20 1 0 0.450691 1.346014 -1.694909 21 1 0 2.853722 -0.000144 1.269066 22 8 0 1.797728 -1.144162 -0.083843 23 8 0 1.797424 1.144069 -0.083470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532262 0.9989337 0.9273539 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1237560679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 -0.000074 -0.000012 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586438 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002738 0.000000786 -0.000000263 2 6 -0.000011792 -0.000001111 -0.000007800 3 6 0.000014509 -0.000005395 0.000021970 4 6 -0.000010639 -0.000002190 -0.000009105 5 1 -0.000000660 -0.000002462 -0.000001394 6 1 0.000000359 -0.000001142 0.000000269 7 1 -0.000001942 -0.000000231 -0.000001569 8 1 0.000004949 0.000001082 0.000006943 9 6 -0.000000333 0.000005641 -0.000001435 10 1 0.000001199 -0.000000258 -0.000001755 11 1 -0.000001179 0.000000966 0.000000184 12 6 -0.000002133 0.000003790 -0.000002138 13 1 -0.000000331 -0.000001022 -0.000004425 14 1 -0.000004397 0.000000773 -0.000000879 15 6 0.000011627 -0.000096549 -0.000029488 16 6 -0.000054000 -0.000006105 0.000022914 17 6 -0.000006778 0.000003829 -0.000031908 18 1 -0.000004705 -0.000012768 0.000003243 19 1 -0.000014057 -0.000009014 -0.000010088 20 1 0.000014822 -0.000002670 0.000007409 21 1 0.000002508 0.000010263 0.000000503 22 8 0.000096804 0.000055944 0.000016786 23 8 -0.000036567 0.000057843 0.000022026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096804 RMS 0.000022565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064982 RMS 0.000009536 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00032 0.00188 0.00378 0.00543 Eigenvalues --- 0.01347 0.01444 0.01497 0.01603 0.02303 Eigenvalues --- 0.02422 0.02540 0.02828 0.03214 0.03532 Eigenvalues --- 0.03627 0.04079 0.04362 0.04653 0.05183 Eigenvalues --- 0.05190 0.05473 0.07132 0.07206 0.07506 Eigenvalues --- 0.07524 0.07951 0.08525 0.09184 0.09529 Eigenvalues --- 0.09593 0.10143 0.10659 0.10982 0.11804 Eigenvalues --- 0.11868 0.12665 0.14571 0.18602 0.18973 Eigenvalues --- 0.23155 0.25512 0.25824 0.25893 0.28657 Eigenvalues --- 0.29264 0.29886 0.30411 0.31511 0.31911 Eigenvalues --- 0.31967 0.32751 0.33973 0.35266 0.35275 Eigenvalues --- 0.35975 0.36065 0.37325 0.38792 0.39095 Eigenvalues --- 0.41581 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56449 0.55843 -0.17639 0.17358 0.15605 D82 R21 D6 D12 D37 1 -0.15333 -0.12369 0.11868 -0.11670 -0.11344 RFO step: Lambda0=1.574799374D-09 Lambda=-3.70872039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158914 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R2 2.61299 0.00000 0.00000 0.00003 0.00003 2.61302 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R4 2.61312 -0.00001 0.00000 -0.00005 -0.00005 2.61307 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R6 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 2.86225 0.00000 0.00000 0.00002 0.00002 2.86227 R8 4.34710 0.00000 0.00000 -0.00015 -0.00015 4.34695 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86223 0.00000 0.00000 -0.00003 -0.00003 2.86219 R11 4.35012 0.00000 0.00000 -0.00057 -0.00057 4.34955 R12 2.07554 0.00000 0.00000 0.00002 0.00002 2.07556 R13 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R16 2.07551 0.00000 0.00000 -0.00003 -0.00003 2.07549 R17 2.08722 0.00000 0.00000 0.00006 0.00006 2.08728 R18 2.06659 0.00000 0.00000 -0.00008 -0.00008 2.06651 R19 2.68423 0.00005 0.00000 0.00058 0.00058 2.68482 R20 2.68468 -0.00006 0.00000 -0.00082 -0.00082 2.68386 R21 2.61420 -0.00001 0.00000 0.00008 0.00008 2.61429 R22 2.04351 0.00000 0.00000 0.00005 0.00005 2.04356 R23 2.63208 -0.00005 0.00000 -0.00011 -0.00011 2.63198 R24 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R25 2.63211 0.00000 0.00000 0.00039 0.00039 2.63250 A1 2.06901 0.00000 0.00000 0.00008 0.00008 2.06909 A2 2.09026 0.00000 0.00000 -0.00007 -0.00007 2.09019 A3 2.09664 0.00000 0.00000 -0.00010 -0.00010 2.09654 A4 2.06886 0.00000 0.00000 -0.00006 -0.00006 2.06879 A5 2.09023 0.00000 0.00000 0.00003 0.00003 2.09027 A6 2.09673 0.00000 0.00000 0.00008 0.00008 2.09680 A7 2.07692 0.00000 0.00000 0.00010 0.00010 2.07702 A8 2.10583 0.00000 0.00000 -0.00019 -0.00019 2.10564 A9 1.69896 -0.00001 0.00000 -0.00016 -0.00016 1.69881 A10 2.02368 0.00000 0.00000 0.00007 0.00007 2.02374 A11 1.73608 0.00000 0.00000 -0.00016 -0.00016 1.73592 A12 1.64430 0.00000 0.00000 0.00038 0.00038 1.64469 A13 2.07705 0.00000 0.00000 -0.00017 -0.00017 2.07688 A14 2.10624 0.00000 0.00000 0.00031 0.00031 2.10656 A15 1.69832 -0.00001 0.00000 -0.00035 -0.00035 1.69797 A16 2.02369 0.00000 0.00000 -0.00008 -0.00008 2.02361 A17 1.73629 0.00000 0.00000 0.00037 0.00037 1.73666 A18 1.64338 0.00000 0.00000 -0.00015 -0.00015 1.64324 A19 1.92269 0.00000 0.00000 -0.00012 -0.00012 1.92257 A20 1.88605 0.00000 0.00000 0.00021 0.00021 1.88625 A21 1.96919 0.00000 0.00000 -0.00008 -0.00008 1.96911 A22 1.83818 0.00000 0.00000 -0.00006 -0.00006 1.83813 A23 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 A24 1.90560 0.00000 0.00000 0.00007 0.00007 1.90567 A25 1.96916 0.00000 0.00000 0.00009 0.00009 1.96925 A26 1.88587 0.00000 0.00000 -0.00017 -0.00017 1.88569 A27 1.92283 0.00000 0.00000 0.00005 0.00005 1.92288 A28 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A29 1.93666 0.00000 0.00000 -0.00004 -0.00004 1.93662 A30 1.83830 0.00000 0.00000 0.00006 0.00006 1.83837 A31 1.92996 0.00000 0.00000 0.00023 0.00023 1.93019 A32 1.91785 0.00001 0.00000 0.00008 0.00009 1.91793 A33 1.91796 -0.00001 0.00000 -0.00004 -0.00004 1.91793 A34 1.91237 -0.00002 0.00000 -0.00045 -0.00045 1.91193 A35 1.91211 0.00000 0.00000 0.00040 0.00040 1.91251 A36 1.87270 0.00001 0.00000 -0.00024 -0.00024 1.87246 A37 1.86801 0.00000 0.00000 0.00003 0.00003 1.86805 A38 1.54530 0.00001 0.00000 0.00029 0.00029 1.54558 A39 1.78551 -0.00002 0.00000 -0.00055 -0.00055 1.78496 A40 2.22125 -0.00001 0.00000 -0.00031 -0.00031 2.22094 A41 1.90161 0.00002 0.00000 -0.00001 -0.00001 1.90160 A42 2.03252 0.00000 0.00000 0.00042 0.00042 2.03294 A43 1.86872 0.00000 0.00000 0.00000 0.00000 1.86872 A44 1.54639 0.00000 0.00000 0.00025 0.00025 1.54664 A45 1.78498 -0.00001 0.00000 -0.00076 -0.00076 1.78422 A46 2.22059 0.00000 0.00000 0.00029 0.00029 2.22089 A47 1.90163 0.00000 0.00000 -0.00029 -0.00029 1.90134 A48 2.03240 0.00001 0.00000 0.00025 0.00025 2.03264 A49 1.84758 -0.00002 0.00000 -0.00082 -0.00082 1.84676 A50 1.84745 0.00000 0.00000 -0.00038 -0.00038 1.84706 D1 -0.00015 0.00000 0.00000 0.00087 0.00087 0.00072 D2 -2.89297 0.00000 0.00000 0.00065 0.00065 -2.89232 D3 2.89304 0.00000 0.00000 0.00046 0.00046 2.89350 D4 0.00021 0.00000 0.00000 0.00024 0.00024 0.00045 D5 2.98694 0.00000 0.00000 0.00001 0.00000 2.98695 D6 -0.58050 0.00000 0.00000 0.00015 0.00015 -0.58035 D7 1.15208 0.00000 0.00000 -0.00017 -0.00017 1.15191 D8 0.09469 0.00000 0.00000 0.00042 0.00042 0.09510 D9 2.81043 0.00000 0.00000 0.00056 0.00056 2.81099 D10 -1.74017 0.00000 0.00000 0.00024 0.00024 -1.73993 D11 -2.98741 0.00000 0.00000 -0.00019 -0.00019 -2.98760 D12 0.58154 0.00000 0.00000 -0.00014 -0.00014 0.58140 D13 -1.15244 0.00000 0.00000 -0.00045 -0.00045 -1.15289 D14 -0.09553 0.00000 0.00000 0.00002 0.00002 -0.09552 D15 -2.80978 0.00000 0.00000 0.00007 0.00007 -2.80970 D16 1.73943 0.00000 0.00000 -0.00024 -0.00024 1.73919 D17 -0.55180 0.00000 0.00000 -0.00174 -0.00174 -0.55354 D18 1.55666 0.00000 0.00000 -0.00179 -0.00179 1.55487 D19 -2.72680 0.00000 0.00000 -0.00179 -0.00179 -2.72858 D20 3.00474 0.00000 0.00000 -0.00169 -0.00169 3.00305 D21 -1.16998 0.00000 0.00000 -0.00175 -0.00175 -1.17173 D22 0.82974 0.00000 0.00000 -0.00174 -0.00174 0.82800 D23 1.21284 0.00000 0.00000 -0.00172 -0.00172 1.21112 D24 -2.96189 0.00000 0.00000 -0.00178 -0.00178 -2.96367 D25 -0.96216 0.00000 0.00000 -0.00177 -0.00177 -0.96393 D26 0.99614 0.00000 0.00000 -0.00114 -0.00114 0.99500 D27 -3.04035 0.00000 0.00000 -0.00073 -0.00073 -3.04108 D28 -1.00209 0.00001 0.00000 -0.00048 -0.00048 -1.00257 D29 3.11034 0.00000 0.00000 -0.00112 -0.00112 3.10922 D30 -0.92615 0.00000 0.00000 -0.00071 -0.00071 -0.92687 D31 1.11210 0.00001 0.00000 -0.00046 -0.00046 1.11164 D32 -1.12733 0.00000 0.00000 -0.00099 -0.00099 -1.12833 D33 1.11936 0.00000 0.00000 -0.00059 -0.00059 1.11878 D34 -3.12557 0.00001 0.00000 -0.00034 -0.00033 -3.12590 D35 2.72424 0.00000 0.00000 -0.00217 -0.00217 2.72207 D36 -1.55933 0.00000 0.00000 -0.00218 -0.00218 -1.56152 D37 0.54927 0.00000 0.00000 -0.00201 -0.00201 0.54726 D38 -0.83082 0.00000 0.00000 -0.00205 -0.00205 -0.83287 D39 1.16879 0.00000 0.00000 -0.00207 -0.00207 1.16672 D40 -3.00579 0.00000 0.00000 -0.00189 -0.00189 -3.00769 D41 0.96085 0.00000 0.00000 -0.00172 -0.00172 0.95913 D42 2.96046 0.00000 0.00000 -0.00174 -0.00174 2.95872 D43 -1.21412 0.00000 0.00000 -0.00157 -0.00157 -1.21569 D44 -0.99676 0.00000 0.00000 -0.00133 -0.00133 -0.99809 D45 3.03959 0.00000 0.00000 -0.00112 -0.00112 3.03847 D46 1.00142 0.00000 0.00000 -0.00157 -0.00157 0.99985 D47 -3.11097 0.00000 0.00000 -0.00115 -0.00115 -3.11213 D48 0.92538 0.00000 0.00000 -0.00094 -0.00094 0.92444 D49 -1.11280 0.00001 0.00000 -0.00139 -0.00139 -1.11419 D50 1.12686 0.00000 0.00000 -0.00110 -0.00110 1.12576 D51 -1.11998 0.00000 0.00000 -0.00089 -0.00089 -1.12087 D52 3.12503 0.00001 0.00000 -0.00134 -0.00134 3.12369 D53 0.00153 0.00000 0.00000 0.00257 0.00257 0.00410 D54 -2.09563 0.00000 0.00000 0.00273 0.00273 -2.09290 D55 2.16895 0.00000 0.00000 0.00267 0.00267 2.17162 D56 -2.16577 0.00000 0.00000 0.00280 0.00280 -2.16297 D57 2.02026 0.00000 0.00000 0.00296 0.00296 2.02321 D58 0.00165 0.00000 0.00000 0.00290 0.00290 0.00455 D59 2.09894 0.00000 0.00000 0.00283 0.00283 2.10177 D60 0.00178 0.00000 0.00000 0.00298 0.00298 0.00476 D61 -2.01682 0.00000 0.00000 0.00293 0.00293 -2.01390 D62 -1.78550 0.00001 0.00000 0.00524 0.00524 -1.78026 D63 2.37384 0.00001 0.00000 0.00519 0.00519 2.37903 D64 0.29920 0.00001 0.00000 0.00510 0.00510 0.30430 D65 1.78551 0.00001 0.00000 -0.00456 -0.00456 1.78095 D66 -2.37393 0.00001 0.00000 -0.00405 -0.00405 -2.37798 D67 -0.29912 -0.00001 0.00000 -0.00450 -0.00450 -0.30362 D68 0.00038 0.00000 0.00000 0.00145 0.00145 0.00183 D69 -1.77308 0.00000 0.00000 0.00098 0.00098 -1.77210 D70 1.91868 -0.00001 0.00000 0.00045 0.00045 1.91913 D71 1.77207 0.00001 0.00000 0.00173 0.00173 1.77380 D72 -0.00138 0.00001 0.00000 0.00125 0.00125 -0.00013 D73 -2.59281 0.00000 0.00000 0.00072 0.00072 -2.59209 D74 -1.91819 0.00002 0.00000 0.00208 0.00208 -1.91612 D75 2.59153 0.00002 0.00000 0.00160 0.00160 2.59314 D76 0.00011 0.00001 0.00000 0.00107 0.00107 0.00118 D77 -2.15929 0.00000 0.00000 -0.00351 -0.00351 -2.16279 D78 -0.18588 -0.00001 0.00000 -0.00373 -0.00373 -0.18961 D79 2.47366 0.00000 0.00000 -0.00366 -0.00366 2.46999 D80 2.15963 0.00000 0.00000 0.00170 0.00170 2.16133 D81 0.18567 0.00000 0.00000 0.00216 0.00216 0.18783 D82 -2.47236 0.00000 0.00000 0.00165 0.00165 -2.47070 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007527 0.001800 NO RMS Displacement 0.001589 0.001200 NO Predicted change in Energy=-1.847042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786318 0.705815 1.529397 2 6 0 0.784770 -0.705623 1.529108 3 6 0 1.106991 -1.366246 0.357859 4 6 0 1.109084 1.366554 0.358393 5 1 0 0.320318 1.245729 2.349804 6 1 0 0.317237 -1.244925 2.349045 7 1 0 0.968800 -2.445070 0.304986 8 1 0 0.972504 2.445629 0.306294 9 6 0 2.115093 0.778481 -0.609155 10 1 0 1.941072 1.169998 -1.620480 11 1 0 3.112866 1.140624 -0.325440 12 6 0 2.116142 -0.779178 -0.607087 13 1 0 3.113060 -1.139156 -0.317658 14 1 0 1.947252 -1.173516 -1.618144 15 6 0 -2.579019 -0.001181 0.173326 16 6 0 -0.717051 0.692617 -0.869935 17 6 0 -0.716226 -0.690802 -0.871394 18 1 0 -3.466513 -0.000334 -0.484220 19 1 0 -0.389716 1.348230 -1.665206 20 1 0 -0.388195 -1.344302 -1.668133 21 1 0 -2.879396 -0.002490 1.224810 22 8 0 -1.780242 1.143543 -0.091390 23 8 0 -1.780103 -1.144379 -0.094831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 C 2.401826 1.382777 0.000000 4 C 1.382753 2.402014 2.732801 0.000000 5 H 1.087075 2.167264 3.377738 2.145337 0.000000 6 H 2.167313 1.087074 2.145519 3.377801 2.490656 7 H 3.385344 2.134952 1.088924 3.814579 4.268935 8 H 2.134853 3.385396 3.814594 1.088931 2.457853 9 C 2.518795 2.923097 2.559539 1.514606 3.492130 10 H 3.386835 3.843813 3.322958 2.155638 4.289025 11 H 3.007042 3.502571 3.282503 2.129275 3.868631 12 C 2.922019 2.518192 1.514647 2.559391 4.008546 13 H 3.497035 3.003236 2.128897 3.278955 4.538991 14 H 3.845344 3.387549 2.155869 3.325835 4.923848 15 C 3.696520 3.694517 3.934987 3.937899 3.833796 16 C 2.831445 3.156889 3.012229 2.301684 3.427650 17 C 3.157844 2.831187 2.300306 3.012781 3.898808 18 H 4.758137 4.756504 4.846829 4.849172 4.891263 19 H 3.464280 3.975094 3.701527 2.518271 4.078598 20 H 3.975758 3.464983 2.518076 3.700999 4.832605 21 H 3.745922 3.743408 4.301479 4.304990 3.614116 22 O 3.066885 3.553127 3.851879 2.932617 3.222145 23 O 3.556381 3.067288 2.930779 3.854555 4.012558 6 7 8 9 10 6 H 0.000000 7 H 2.458264 0.000000 8 H 4.268769 4.890700 0.000000 9 C 4.009664 3.541317 2.218769 0.000000 10 H 4.921973 4.209685 2.505557 1.098339 0.000000 11 H 4.545245 4.225122 2.585203 1.098722 1.746737 12 C 3.491661 2.218889 3.541405 1.557661 2.203837 13 H 3.865115 2.586686 4.221608 2.181339 2.898809 14 H 4.289597 2.504525 4.213289 2.203753 2.343523 15 C 3.830006 4.310098 4.314844 4.822327 5.002062 16 C 3.896877 3.750681 2.703916 2.845420 2.803003 17 C 3.427292 2.701969 3.751795 3.200615 3.329406 18 H 4.888063 5.125581 5.129573 5.637064 5.648251 19 H 4.830988 4.485125 2.635666 2.777395 2.338020 20 H 4.079856 2.635587 4.484801 3.448782 3.427749 21 H 3.609157 4.649826 4.655545 5.377571 5.719032 22 O 4.007482 4.537894 3.071024 3.946515 4.023306 23 O 3.222030 3.067265 4.541575 4.374297 4.640160 11 12 13 14 15 11 H 0.000000 12 C 2.181380 0.000000 13 H 2.279793 1.098726 0.000000 14 H 2.895683 1.098300 1.746869 0.000000 15 C 5.826666 4.822744 5.825445 5.007081 0.000000 16 C 3.894283 3.203475 4.281372 3.337781 2.244254 17 C 4.279502 2.846046 3.895006 2.807982 2.244330 18 H 6.679463 5.638061 6.679479 5.654290 1.104542 19 H 3.755815 3.453231 4.502489 3.438435 3.161354 20 H 4.498345 2.777929 3.758278 2.342217 3.161432 21 H 6.294219 5.377220 6.291323 5.722781 1.093548 22 O 4.898703 4.375455 5.404286 4.646929 1.420744 23 O 5.405142 3.946708 4.898236 4.026724 1.420238 16 17 18 19 20 16 C 0.000000 17 C 1.383421 0.000000 18 H 2.861556 2.861945 0.000000 19 H 1.081403 2.212329 3.560903 0.000000 20 H 2.212308 1.081415 3.561452 2.692534 0.000000 21 H 3.089801 3.089847 1.807068 4.046622 4.046685 22 O 1.392782 2.259504 2.075158 2.110060 3.257803 23 O 2.259518 1.393060 2.074715 3.257660 2.110131 21 22 23 21 H 0.000000 22 O 2.062502 0.000000 23 O 2.062477 2.287924 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 -0.814683 -0.707278 1.466017 2 6 0 -0.812713 0.704159 1.467369 3 6 0 -1.101450 1.366200 0.288214 4 6 0 -1.104361 -1.366598 0.285598 5 1 0 -0.372256 -1.248264 2.298678 6 1 0 -0.368422 1.242388 2.300823 7 1 0 -0.961500 2.445038 0.240494 8 1 0 -0.966679 -2.445657 0.236167 9 6 0 -2.082401 -0.777112 -0.709377 10 1 0 -1.879932 -1.167550 -1.715813 11 1 0 -3.087913 -1.139246 -0.454435 12 6 0 -2.083050 0.780544 -0.705579 13 1 0 -3.087656 1.140523 -0.444083 14 1 0 -1.885486 1.175962 -1.711003 15 6 0 2.587905 0.000142 0.206569 16 6 0 0.756016 -0.691879 -0.889773 17 6 0 0.755640 0.691542 -0.889692 18 1 0 3.493660 -0.000257 -0.425588 19 1 0 0.451135 -1.346492 -1.694734 20 1 0 0.450490 1.346042 -1.694658 21 1 0 2.858393 0.000173 1.266136 22 8 0 1.796606 -1.144024 -0.081950 23 8 0 1.797238 1.143900 -0.082807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536074 0.9990799 0.9274289 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1547253663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000048 0.000074 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586284 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001370 0.000000601 -0.000001242 2 6 0.000000978 0.000004456 -0.000001872 3 6 0.000003206 0.000001460 -0.000005384 4 6 -0.000000387 -0.000000122 0.000004986 5 1 0.000003966 0.000002015 0.000001859 6 1 0.000003266 0.000001396 0.000000299 7 1 0.000001252 0.000000025 0.000003713 8 1 -0.000003756 -0.000000396 -0.000004980 9 6 0.000001176 -0.000005111 -0.000002075 10 1 0.000005374 0.000002513 -0.000001217 11 1 -0.000000956 -0.000003900 0.000005420 12 6 0.000000879 -0.000002316 0.000000032 13 1 0.000001486 -0.000001754 -0.000008067 14 1 -0.000006412 0.000002101 -0.000001307 15 6 0.000011392 0.000150546 0.000002610 16 6 0.000038133 -0.000001590 -0.000008796 17 6 -0.000049972 0.000009663 0.000035581 18 1 -0.000005657 0.000020233 0.000008197 19 1 0.000008554 0.000008208 0.000008072 20 1 -0.000009826 0.000005583 -0.000003529 21 1 0.000004196 -0.000014073 0.000001587 22 8 -0.000091892 -0.000085682 -0.000013831 23 8 0.000086372 -0.000093860 -0.000020056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150546 RMS 0.000030057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094315 RMS 0.000012104 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00054 0.00186 0.00361 0.00539 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02426 0.02542 0.02821 0.03213 0.03528 Eigenvalues --- 0.03627 0.04079 0.04362 0.04652 0.05174 Eigenvalues --- 0.05191 0.05469 0.07039 0.07206 0.07503 Eigenvalues --- 0.07508 0.07953 0.08525 0.09169 0.09521 Eigenvalues --- 0.09603 0.10145 0.10658 0.10985 0.11804 Eigenvalues --- 0.11868 0.12666 0.14571 0.18601 0.18955 Eigenvalues --- 0.23136 0.25511 0.25829 0.25893 0.28657 Eigenvalues --- 0.29244 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31957 0.32757 0.33976 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37348 0.38792 0.39101 Eigenvalues --- 0.41581 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56326 0.55931 -0.17600 0.17456 0.15484 D82 R21 D6 D12 D37 1 -0.15329 -0.12358 0.11839 -0.11705 -0.11276 RFO step: Lambda0=4.193269343D-11 Lambda=-4.85131706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180863 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66724 R2 2.61302 0.00000 0.00000 0.00003 0.00003 2.61305 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61306 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R7 2.86227 0.00000 0.00000 -0.00003 -0.00003 2.86224 R8 4.34695 0.00000 0.00000 0.00137 0.00137 4.34832 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86219 0.00000 0.00000 0.00004 0.00004 2.86223 R11 4.34955 0.00000 0.00000 -0.00112 -0.00112 4.34843 R12 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94356 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07549 0.00000 0.00000 0.00004 0.00004 2.07553 R17 2.08728 0.00000 0.00000 -0.00003 -0.00003 2.08725 R18 2.06651 0.00000 0.00000 0.00005 0.00005 2.06655 R19 2.68482 -0.00009 0.00000 -0.00034 -0.00034 2.68447 R20 2.68386 0.00009 0.00000 0.00047 0.00047 2.68433 R21 2.61429 0.00000 0.00000 -0.00005 -0.00005 2.61423 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63198 0.00002 0.00000 0.00016 0.00016 2.63214 R24 2.04358 0.00000 0.00000 -0.00003 -0.00003 2.04355 R25 2.63250 -0.00003 0.00000 -0.00033 -0.00033 2.63217 A1 2.06909 0.00000 0.00000 -0.00016 -0.00016 2.06893 A2 2.09019 0.00000 0.00000 0.00005 0.00005 2.09024 A3 2.09654 0.00000 0.00000 0.00015 0.00015 2.09669 A4 2.06879 0.00000 0.00000 0.00015 0.00015 2.06894 A5 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09024 A6 2.09680 0.00000 0.00000 -0.00014 -0.00014 2.09667 A7 2.07702 0.00000 0.00000 -0.00006 -0.00006 2.07696 A8 2.10564 0.00000 0.00000 0.00047 0.00047 2.10610 A9 1.69881 0.00000 0.00000 -0.00029 -0.00029 1.69852 A10 2.02374 0.00000 0.00000 -0.00007 -0.00007 2.02368 A11 1.73592 0.00000 0.00000 0.00032 0.00032 1.73624 A12 1.64469 0.00000 0.00000 -0.00083 -0.00083 1.64385 A13 2.07688 0.00000 0.00000 0.00008 0.00008 2.07696 A14 2.10656 0.00000 0.00000 -0.00052 -0.00052 2.10603 A15 1.69797 0.00000 0.00000 0.00053 0.00053 1.69851 A16 2.02361 0.00000 0.00000 0.00009 0.00009 2.02370 A17 1.73666 0.00000 0.00000 -0.00042 -0.00042 1.73624 A18 1.64324 0.00000 0.00000 0.00073 0.00073 1.64397 A19 1.92257 0.00000 0.00000 0.00019 0.00019 1.92276 A20 1.88625 0.00000 0.00000 -0.00031 -0.00031 1.88594 A21 1.96911 0.00000 0.00000 0.00007 0.00007 1.96918 A22 1.83813 0.00000 0.00000 0.00013 0.00013 1.83825 A23 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A24 1.90567 0.00000 0.00000 -0.00006 -0.00005 1.90561 A25 1.96925 0.00000 0.00000 -0.00007 -0.00007 1.96917 A26 1.88569 0.00000 0.00000 0.00030 0.00030 1.88599 A27 1.92288 0.00000 0.00000 -0.00016 -0.00016 1.92272 A28 1.90561 0.00000 0.00000 0.00001 0.00002 1.90563 A29 1.93662 0.00000 0.00000 0.00005 0.00005 1.93667 A30 1.83837 0.00000 0.00000 -0.00013 -0.00013 1.83824 A31 1.93019 0.00000 0.00000 -0.00014 -0.00014 1.93005 A32 1.91793 -0.00002 0.00000 0.00000 0.00000 1.91794 A33 1.91793 0.00002 0.00000 0.00002 0.00002 1.91795 A34 1.91193 0.00001 0.00000 0.00026 0.00026 1.91219 A35 1.91251 -0.00001 0.00000 -0.00026 -0.00026 1.91225 A36 1.87246 0.00000 0.00000 0.00013 0.00013 1.87259 A37 1.86805 0.00000 0.00000 0.00032 0.00032 1.86837 A38 1.54558 0.00000 0.00000 0.00045 0.00045 1.54603 A39 1.78496 0.00001 0.00000 -0.00011 -0.00011 1.78486 A40 2.22094 0.00001 0.00000 -0.00005 -0.00005 2.22089 A41 1.90160 -0.00001 0.00000 -0.00003 -0.00003 1.90157 A42 2.03294 0.00000 0.00000 -0.00031 -0.00031 2.03263 A43 1.86872 0.00000 0.00000 -0.00033 -0.00033 1.86839 A44 1.54664 0.00000 0.00000 -0.00068 -0.00068 1.54596 A45 1.78422 -0.00001 0.00000 0.00071 0.00071 1.78493 A46 2.22089 -0.00001 0.00000 0.00004 0.00004 2.22093 A47 1.90134 0.00001 0.00000 0.00020 0.00020 1.90154 A48 2.03264 -0.00001 0.00000 -0.00003 -0.00003 2.03262 A49 1.84676 0.00002 0.00000 0.00048 0.00048 1.84724 A50 1.84706 -0.00002 0.00000 0.00022 0.00022 1.84728 D1 0.00072 0.00000 0.00000 -0.00077 -0.00077 -0.00005 D2 -2.89232 0.00000 0.00000 -0.00068 -0.00068 -2.89301 D3 2.89350 0.00000 0.00000 -0.00058 -0.00058 2.89292 D4 0.00045 0.00000 0.00000 -0.00049 -0.00049 -0.00004 D5 2.98695 0.00000 0.00000 0.00029 0.00029 2.98723 D6 -0.58035 0.00000 0.00000 -0.00065 -0.00065 -0.58100 D7 1.15191 0.00000 0.00000 0.00043 0.00043 1.15234 D8 0.09510 0.00000 0.00000 0.00011 0.00011 0.09521 D9 2.81099 0.00000 0.00000 -0.00083 -0.00083 2.81016 D10 -1.73993 0.00000 0.00000 0.00026 0.00026 -1.73968 D11 -2.98760 0.00000 0.00000 0.00039 0.00039 -2.98721 D12 0.58140 0.00000 0.00000 -0.00048 -0.00048 0.58092 D13 -1.15289 0.00000 0.00000 0.00058 0.00058 -1.15232 D14 -0.09552 0.00000 0.00000 0.00032 0.00032 -0.09520 D15 -2.80970 0.00000 0.00000 -0.00055 -0.00055 -2.81025 D16 1.73919 0.00000 0.00000 0.00051 0.00051 1.73970 D17 -0.55354 0.00000 0.00000 0.00329 0.00329 -0.55024 D18 1.55487 0.00000 0.00000 0.00347 0.00347 1.55834 D19 -2.72858 0.00000 0.00000 0.00340 0.00340 -2.72518 D20 3.00305 0.00000 0.00000 0.00245 0.00245 3.00550 D21 -1.17173 0.00000 0.00000 0.00263 0.00263 -1.16910 D22 0.82800 0.00000 0.00000 0.00256 0.00256 0.83056 D23 1.21112 0.00000 0.00000 0.00253 0.00253 1.21365 D24 -2.96367 0.00000 0.00000 0.00271 0.00271 -2.96096 D25 -0.96393 0.00000 0.00000 0.00264 0.00264 -0.96129 D26 0.99500 0.00000 0.00000 0.00153 0.00153 0.99653 D27 -3.04108 0.00000 0.00000 0.00125 0.00125 -3.03983 D28 -1.00257 -0.00001 0.00000 0.00113 0.00113 -1.00145 D29 3.10922 0.00000 0.00000 0.00147 0.00147 3.11069 D30 -0.92687 0.00000 0.00000 0.00119 0.00119 -0.92567 D31 1.11164 -0.00001 0.00000 0.00107 0.00107 1.11271 D32 -1.12833 0.00000 0.00000 0.00127 0.00127 -1.12706 D33 1.11878 0.00000 0.00000 0.00099 0.00099 1.11977 D34 -3.12590 -0.00001 0.00000 0.00086 0.00086 -3.12504 D35 2.72207 0.00000 0.00000 0.00361 0.00361 2.72568 D36 -1.56152 0.00000 0.00000 0.00369 0.00369 -1.55783 D37 0.54726 0.00000 0.00000 0.00345 0.00345 0.55071 D38 -0.83287 0.00000 0.00000 0.00270 0.00270 -0.83017 D39 1.16672 0.00000 0.00000 0.00278 0.00278 1.16951 D40 -3.00769 0.00000 0.00000 0.00254 0.00254 -3.00514 D41 0.95913 0.00000 0.00000 0.00262 0.00262 0.96175 D42 2.95872 0.00000 0.00000 0.00271 0.00271 2.96143 D43 -1.21569 0.00000 0.00000 0.00247 0.00247 -1.21322 D44 -0.99809 0.00000 0.00000 0.00162 0.00162 -0.99647 D45 3.03847 0.00000 0.00000 0.00144 0.00144 3.03991 D46 0.99985 0.00000 0.00000 0.00167 0.00167 1.00151 D47 -3.11213 0.00000 0.00000 0.00151 0.00151 -3.11062 D48 0.92444 0.00000 0.00000 0.00133 0.00133 0.92576 D49 -1.11419 0.00000 0.00000 0.00155 0.00155 -1.11264 D50 1.12576 0.00000 0.00000 0.00132 0.00132 1.12708 D51 -1.12087 0.00000 0.00000 0.00114 0.00114 -1.11973 D52 3.12369 0.00000 0.00000 0.00136 0.00136 3.12505 D53 0.00410 0.00000 0.00000 -0.00440 -0.00440 -0.00030 D54 -2.09290 0.00000 0.00000 -0.00475 -0.00475 -2.09765 D55 2.17162 0.00000 0.00000 -0.00463 -0.00463 2.16699 D56 -2.16297 0.00000 0.00000 -0.00469 -0.00469 -2.16766 D57 2.02321 0.00000 0.00000 -0.00503 -0.00503 2.01818 D58 0.00455 0.00000 0.00000 -0.00491 -0.00491 -0.00036 D59 2.10177 0.00000 0.00000 -0.00479 -0.00479 2.09697 D60 0.00476 0.00000 0.00000 -0.00514 -0.00514 -0.00037 D61 -2.01390 0.00000 0.00000 -0.00502 -0.00502 -2.01891 D62 -1.78026 -0.00002 0.00000 -0.00315 -0.00315 -1.78342 D63 2.37903 -0.00001 0.00000 -0.00314 -0.00314 2.37589 D64 0.30430 -0.00001 0.00000 -0.00305 -0.00305 0.30125 D65 1.78095 -0.00001 0.00000 0.00248 0.00248 1.78342 D66 -2.37798 0.00000 0.00000 0.00215 0.00215 -2.37583 D67 -0.30362 0.00000 0.00000 0.00239 0.00239 -0.30124 D68 0.00183 0.00000 0.00000 -0.00187 -0.00187 -0.00004 D69 -1.77210 0.00000 0.00000 -0.00071 -0.00071 -1.77280 D70 1.91913 -0.00001 0.00000 -0.00113 -0.00113 1.91800 D71 1.77380 -0.00001 0.00000 -0.00103 -0.00103 1.77277 D72 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D73 -2.59209 -0.00001 0.00000 -0.00028 -0.00028 -2.59237 D74 -1.91612 -0.00001 0.00000 -0.00189 -0.00189 -1.91801 D75 2.59314 -0.00001 0.00000 -0.00072 -0.00072 2.59242 D76 0.00118 -0.00001 0.00000 -0.00114 -0.00114 0.00004 D77 -2.16279 0.00000 0.00000 0.00223 0.00223 -2.16056 D78 -0.18961 0.00000 0.00000 0.00253 0.00253 -0.18707 D79 2.46999 0.00000 0.00000 0.00185 0.00185 2.47185 D80 2.16133 0.00000 0.00000 -0.00077 -0.00077 2.16056 D81 0.18783 0.00000 0.00000 -0.00080 -0.00080 0.18703 D82 -2.47070 0.00000 0.00000 -0.00119 -0.00119 -2.47189 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008872 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-2.425368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785156 0.705675 1.529221 2 6 0 0.785220 -0.705765 1.529159 3 6 0 1.107876 -1.366380 0.358035 4 6 0 1.107808 1.366410 0.358165 5 1 0 0.318281 1.245237 2.349367 6 1 0 0.318430 -1.245448 2.349273 7 1 0 0.970495 -2.445326 0.305460 8 1 0 0.970351 2.445349 0.305670 9 6 0 2.115702 0.778918 -0.607806 10 1 0 1.944711 1.172032 -1.619007 11 1 0 3.112966 1.139828 -0.320745 12 6 0 2.115577 -0.778747 -0.608055 13 1 0 3.112885 -1.139922 -0.321485 14 1 0 1.944158 -1.171511 -1.619323 15 6 0 -2.578756 -0.000080 0.173679 16 6 0 -0.716563 0.691684 -0.871241 17 6 0 -0.716523 -0.691709 -0.871246 18 1 0 -3.467691 -0.000079 -0.481893 19 1 0 -0.388547 1.346230 -1.667110 20 1 0 -0.388469 -1.346261 -1.667093 21 1 0 -2.876964 -0.000065 1.225808 22 8 0 -1.780534 1.144018 -0.094427 23 8 0 -1.780522 -1.144070 -0.094456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401924 1.382769 0.000000 4 C 1.382768 2.401916 2.732790 0.000000 5 H 1.087078 2.167298 3.377781 2.145442 0.000000 6 H 2.167303 1.087078 2.145432 3.377785 2.490685 7 H 3.385373 2.134910 1.088927 3.814573 4.268864 8 H 2.134910 3.385368 3.814569 1.088926 2.458080 9 C 2.518453 2.922513 2.559466 1.514628 3.491854 10 H 3.387241 3.844671 3.324534 2.155782 4.289362 11 H 3.004924 3.499537 3.280581 2.129065 3.866636 12 C 2.922581 2.518504 1.514630 2.559468 4.009130 13 H 3.499952 3.005229 2.129106 3.280847 4.542273 14 H 3.844534 3.387181 2.155757 3.324302 4.922870 15 C 3.694791 3.694814 3.935990 3.935998 3.831090 16 C 2.831532 3.157552 3.012528 2.301092 3.427774 17 C 3.157525 2.831497 2.301032 3.012555 3.898067 18 H 4.757034 4.757055 4.848513 4.848524 4.888806 19 H 3.464739 3.975493 3.701182 2.518179 4.079447 20 H 3.975457 3.464651 2.518054 3.701229 4.831905 21 H 3.741824 3.741875 4.301023 4.300985 3.608705 22 O 3.067758 3.555393 3.853535 2.932033 3.222948 23 O 3.555361 3.067780 2.932067 3.853548 4.010740 6 7 8 9 10 6 H 0.000000 7 H 2.458062 0.000000 8 H 4.268875 4.890675 0.000000 9 C 4.009060 3.541370 2.218843 0.000000 10 H 4.923033 4.211645 2.505014 1.098319 0.000000 11 H 4.541803 4.223228 2.586036 1.098725 1.746809 12 C 3.491896 2.218831 3.541360 1.557664 2.203805 13 H 3.866919 2.585919 4.223499 2.181352 2.897124 14 H 4.289314 2.505078 4.211363 2.203807 2.343543 15 C 3.831167 4.312050 4.312041 4.822395 5.004930 16 C 3.898128 3.751216 2.702987 2.845827 2.805756 17 C 3.427755 2.702932 3.751241 3.202131 3.333893 18 H 4.888881 5.128026 5.128021 5.638881 5.653404 19 H 4.831971 4.484855 2.635627 2.777631 2.340247 20 H 4.079346 2.635468 4.484919 3.450992 3.433343 21 H 3.608836 4.650729 4.650649 5.375469 5.719732 22 O 4.010844 4.539985 3.069350 3.946836 4.025243 23 O 3.222994 3.069413 4.539971 4.375154 4.643916 11 12 13 14 15 11 H 0.000000 12 C 2.181344 0.000000 13 H 2.279750 1.098723 0.000000 14 H 2.897362 1.098322 1.746798 0.000000 15 C 5.825766 4.822260 5.825736 5.004384 0.000000 16 C 3.894762 3.201944 4.280383 3.333250 2.244584 17 C 4.280487 2.845634 3.894547 2.805183 2.244578 18 H 6.680600 5.638717 6.680491 5.652797 1.104528 19 H 3.757113 3.450762 4.500187 3.432610 3.161972 20 H 4.500371 2.777387 3.756689 2.339651 3.161962 21 H 6.290505 5.375394 6.290602 5.719290 1.093573 22 O 4.898733 4.374988 5.404950 4.643308 1.420563 23 O 5.404963 3.946750 4.898672 4.024825 1.420489 16 17 18 19 20 16 C 0.000000 17 C 1.383393 0.000000 18 H 2.863361 2.863368 0.000000 19 H 1.081402 2.212275 3.563484 0.000000 20 H 2.212294 1.081402 3.563497 2.692491 0.000000 21 H 3.089250 3.089258 1.806986 4.046443 4.046446 22 O 1.392868 2.259526 2.074991 2.109940 3.257700 23 O 2.259513 1.392885 2.074937 3.257672 2.109948 21 22 23 21 H 0.000000 22 O 2.062548 0.000000 23 O 2.062530 2.288088 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 -0.813687 -0.705794 1.466727 2 6 0 -0.813700 0.705646 1.466802 3 6 0 -1.102847 1.366387 0.287029 4 6 0 -1.102880 -1.366403 0.286892 5 1 0 -0.370380 -1.245454 2.299784 6 1 0 -0.370438 1.245231 2.299932 7 1 0 -0.963986 2.445333 0.238494 8 1 0 -0.964021 -2.445342 0.238228 9 6 0 -2.082832 -0.778778 -0.707335 10 1 0 -1.883124 -1.171801 -1.713295 11 1 0 -3.087880 -1.139678 -0.448829 12 6 0 -2.082644 0.778886 -0.707428 13 1 0 -3.087697 1.140072 -0.449343 14 1 0 -1.882479 1.171742 -1.713365 15 6 0 2.587492 -0.000037 0.207613 16 6 0 0.755790 -0.691627 -0.889989 17 6 0 0.755799 0.691765 -0.889860 18 1 0 3.494738 -0.000007 -0.422376 19 1 0 0.450552 -1.346083 -1.694941 20 1 0 0.450569 1.346408 -1.694662 21 1 0 2.855613 -0.000165 1.267808 22 8 0 1.797189 -1.144077 -0.083232 23 8 0 1.797259 1.144011 -0.083036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534046 0.9990396 0.9274221 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1429231040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 0.000011 -0.000133 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586537 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003344 -0.000001022 -0.000002168 2 6 0.000000712 0.000000479 -0.000000423 3 6 0.000001234 -0.000000327 -0.000000338 4 6 0.000001713 0.000000601 0.000003170 5 1 0.000001612 0.000000041 0.000000315 6 1 0.000001908 0.000000423 0.000000439 7 1 0.000000485 -0.000000056 0.000000413 8 1 0.000000576 0.000000251 -0.000000256 9 6 -0.000000214 -0.000001474 -0.000000789 10 1 -0.000002197 -0.000000338 -0.000001025 11 1 -0.000000146 0.000000258 -0.000002677 12 6 0.000000521 0.000000523 -0.000000961 13 1 -0.000000375 0.000000350 -0.000000805 14 1 0.000000094 -0.000000097 -0.000001452 15 6 0.000012386 0.000025067 -0.000010999 16 6 -0.000009299 0.000000019 0.000003792 17 6 -0.000023120 0.000000116 0.000009533 18 1 -0.000000740 0.000001969 0.000003978 19 1 -0.000000046 0.000000498 0.000001271 20 1 -0.000003519 0.000001557 -0.000000865 21 1 0.000002233 -0.000001620 0.000000677 22 8 -0.000002933 -0.000009964 0.000000773 23 8 0.000022460 -0.000017253 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025067 RMS 0.000006196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019418 RMS 0.000003135 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00061 0.00216 0.00355 0.00540 Eigenvalues --- 0.01346 0.01443 0.01498 0.01603 0.02303 Eigenvalues --- 0.02434 0.02547 0.02813 0.03213 0.03522 Eigenvalues --- 0.03627 0.04079 0.04362 0.04652 0.05166 Eigenvalues --- 0.05191 0.05466 0.06965 0.07208 0.07495 Eigenvalues --- 0.07508 0.07956 0.08525 0.09162 0.09528 Eigenvalues --- 0.09623 0.10163 0.10659 0.10989 0.11804 Eigenvalues --- 0.11868 0.12672 0.14572 0.18602 0.18946 Eigenvalues --- 0.23130 0.25511 0.25853 0.25893 0.28657 Eigenvalues --- 0.29259 0.29886 0.30411 0.31511 0.31912 Eigenvalues --- 0.31960 0.32762 0.33980 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37382 0.38792 0.39108 Eigenvalues --- 0.41581 0.41601 0.43842 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56259 0.55968 -0.17602 0.17480 0.15391 D82 R21 D6 D12 D17 1 -0.15254 -0.12344 0.11831 -0.11729 0.11215 RFO step: Lambda0=1.811641497D-10 Lambda=-1.12153170D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014150 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34832 0.00000 0.00000 -0.00005 -0.00005 4.34827 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34843 0.00000 0.00000 -0.00003 -0.00003 4.34840 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 R19 2.68447 -0.00002 0.00000 -0.00011 -0.00011 2.68436 R20 2.68433 0.00001 0.00000 0.00009 0.00009 2.68442 R21 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63217 -0.00002 0.00000 -0.00005 -0.00005 2.63212 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A8 2.10610 0.00000 0.00000 -0.00004 -0.00004 2.10606 A9 1.69852 0.00000 0.00000 -0.00001 -0.00001 1.69851 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A11 1.73624 0.00000 0.00000 0.00000 0.00000 1.73624 A12 1.64385 0.00000 0.00000 0.00009 0.00009 1.64394 A13 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A14 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A15 1.69851 0.00000 0.00000 -0.00003 -0.00003 1.69848 A16 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A17 1.73624 0.00000 0.00000 0.00003 0.00003 1.73627 A18 1.64397 0.00000 0.00000 -0.00005 -0.00005 1.64392 A19 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A20 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A27 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.93005 0.00000 0.00000 0.00001 0.00001 1.93005 A32 1.91794 0.00000 0.00000 0.00002 0.00002 1.91795 A33 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A34 1.91219 0.00000 0.00000 0.00003 0.00003 1.91221 A35 1.91225 -0.00001 0.00000 -0.00007 -0.00007 1.91218 A36 1.87259 0.00001 0.00000 0.00001 0.00001 1.87260 A37 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A38 1.54603 0.00000 0.00000 -0.00001 -0.00001 1.54602 A39 1.78486 0.00000 0.00000 0.00000 0.00000 1.78485 A40 2.22089 0.00000 0.00000 0.00001 0.00001 2.22090 A41 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A42 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A43 1.86839 0.00000 0.00000 0.00000 0.00000 1.86840 A44 1.54596 0.00000 0.00000 0.00009 0.00009 1.54605 A45 1.78493 0.00000 0.00000 -0.00011 -0.00011 1.78482 A46 2.22093 0.00000 0.00000 -0.00006 -0.00006 2.22087 A47 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A48 2.03262 0.00000 0.00000 0.00003 0.00003 2.03265 A49 1.84724 -0.00001 0.00000 -0.00003 -0.00003 1.84720 A50 1.84728 -0.00001 0.00000 -0.00010 -0.00010 1.84718 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.89301 0.00000 0.00000 0.00002 0.00002 -2.89299 D3 2.89292 0.00000 0.00000 0.00007 0.00007 2.89299 D4 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D5 2.98723 0.00000 0.00000 0.00000 0.00000 2.98723 D6 -0.58100 0.00000 0.00000 0.00006 0.00006 -0.58095 D7 1.15234 0.00000 0.00000 -0.00001 -0.00001 1.15233 D8 0.09521 0.00000 0.00000 -0.00003 -0.00003 0.09519 D9 2.81016 0.00000 0.00000 0.00003 0.00003 2.81019 D10 -1.73968 0.00000 0.00000 -0.00004 -0.00004 -1.73971 D11 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D12 0.58092 0.00000 0.00000 0.00005 0.00005 0.58097 D13 -1.15232 0.00000 0.00000 -0.00004 -0.00004 -1.15235 D14 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D15 -2.81025 0.00000 0.00000 0.00008 0.00008 -2.81018 D16 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73969 D17 -0.55024 0.00000 0.00000 -0.00026 -0.00026 -0.55050 D18 1.55834 0.00000 0.00000 -0.00028 -0.00028 1.55806 D19 -2.72518 0.00000 0.00000 -0.00027 -0.00027 -2.72545 D20 3.00550 0.00000 0.00000 -0.00018 -0.00018 3.00532 D21 -1.16910 0.00000 0.00000 -0.00020 -0.00020 -1.16930 D22 0.83056 0.00000 0.00000 -0.00019 -0.00019 0.83037 D23 1.21365 0.00000 0.00000 -0.00023 -0.00023 1.21342 D24 -2.96096 0.00000 0.00000 -0.00025 -0.00025 -2.96120 D25 -0.96129 0.00000 0.00000 -0.00024 -0.00024 -0.96153 D26 0.99653 0.00000 0.00000 -0.00006 -0.00006 0.99648 D27 -3.03983 0.00000 0.00000 -0.00008 -0.00008 -3.03991 D28 -1.00145 0.00000 0.00000 -0.00004 -0.00004 -1.00148 D29 3.11069 0.00000 0.00000 -0.00006 -0.00006 3.11062 D30 -0.92567 0.00000 0.00000 -0.00009 -0.00009 -0.92576 D31 1.11271 0.00000 0.00000 -0.00004 -0.00004 1.11266 D32 -1.12706 0.00000 0.00000 -0.00003 -0.00003 -1.12709 D33 1.11977 0.00000 0.00000 -0.00006 -0.00006 1.11971 D34 -3.12504 0.00000 0.00000 -0.00001 -0.00001 -3.12505 D35 2.72568 0.00000 0.00000 -0.00028 -0.00028 2.72540 D36 -1.55783 0.00000 0.00000 -0.00029 -0.00029 -1.55812 D37 0.55071 0.00000 0.00000 -0.00026 -0.00026 0.55044 D38 -0.83017 0.00000 0.00000 -0.00023 -0.00023 -0.83040 D39 1.16951 0.00000 0.00000 -0.00024 -0.00024 1.16927 D40 -3.00514 0.00000 0.00000 -0.00021 -0.00021 -3.00535 D41 0.96175 0.00000 0.00000 -0.00023 -0.00023 0.96152 D42 2.96143 0.00000 0.00000 -0.00023 -0.00023 2.96119 D43 -1.21322 0.00000 0.00000 -0.00021 -0.00021 -1.21343 D44 -0.99647 0.00000 0.00000 -0.00007 -0.00007 -0.99654 D45 3.03991 0.00000 0.00000 -0.00008 -0.00008 3.03983 D46 1.00151 0.00000 0.00000 -0.00010 -0.00010 1.00141 D47 -3.11062 0.00000 0.00000 -0.00007 -0.00007 -3.11069 D48 0.92576 0.00000 0.00000 -0.00008 -0.00008 0.92568 D49 -1.11264 0.00000 0.00000 -0.00010 -0.00010 -1.11274 D50 1.12708 0.00000 0.00000 -0.00005 -0.00005 1.12703 D51 -1.11973 0.00000 0.00000 -0.00006 -0.00006 -1.11978 D52 3.12505 0.00000 0.00000 -0.00007 -0.00007 3.12498 D53 -0.00030 0.00000 0.00000 0.00034 0.00034 0.00004 D54 -2.09765 0.00000 0.00000 0.00037 0.00037 -2.09728 D55 2.16699 0.00000 0.00000 0.00036 0.00036 2.16735 D56 -2.16766 0.00000 0.00000 0.00037 0.00037 -2.16728 D57 2.01818 0.00000 0.00000 0.00040 0.00040 2.01858 D58 -0.00036 0.00000 0.00000 0.00039 0.00039 0.00003 D59 2.09697 0.00000 0.00000 0.00038 0.00038 2.09735 D60 -0.00037 0.00000 0.00000 0.00041 0.00041 0.00004 D61 -2.01891 0.00000 0.00000 0.00040 0.00040 -2.01851 D62 -1.78342 0.00000 0.00000 0.00030 0.00030 -1.78312 D63 2.37589 0.00000 0.00000 0.00026 0.00026 2.37615 D64 0.30125 0.00000 0.00000 0.00032 0.00032 0.30157 D65 1.78342 0.00000 0.00000 -0.00030 -0.00030 1.78313 D66 -2.37583 0.00000 0.00000 -0.00033 -0.00033 -2.37616 D67 -0.30124 0.00000 0.00000 -0.00033 -0.00033 -0.30156 D68 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00003 D69 -1.77280 0.00000 0.00000 -0.00002 -0.00002 -1.77282 D70 1.91800 0.00000 0.00000 -0.00004 -0.00004 1.91797 D71 1.77277 0.00000 0.00000 0.00007 0.00007 1.77284 D72 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D73 -2.59237 0.00000 0.00000 -0.00005 -0.00005 -2.59241 D74 -1.91801 0.00000 0.00000 0.00009 0.00009 -1.91792 D75 2.59242 0.00000 0.00000 0.00000 0.00000 2.59241 D76 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D77 -2.16056 0.00000 0.00000 -0.00018 -0.00018 -2.16074 D78 -0.18707 0.00000 0.00000 -0.00019 -0.00019 -0.18726 D79 2.47185 0.00000 0.00000 -0.00017 -0.00017 2.47168 D80 2.16056 0.00000 0.00000 0.00017 0.00017 2.16073 D81 0.18703 0.00000 0.00000 0.00021 0.00021 0.18723 D82 -2.47189 0.00000 0.00000 0.00022 0.00022 -2.47167 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.517187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4206 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7618 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5416 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1302 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0008 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6707 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3181 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9481 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4795 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1858 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.001 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6669 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3172 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9494 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4795 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1926 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1662 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0564 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3242 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1836 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0595 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1638 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1843 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9629 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3232 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5835 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8896 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8903 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5601 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5638 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0496 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.5812 -DE/DX = 0.0 ! ! A39 A(4,16,22) 102.2647 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2478 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9519 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.461 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0511 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5771 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.2687 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2499 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9499 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4603 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8389 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8415 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.757 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7519 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1558 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2891 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0244 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4553 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.0104 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6761 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1547 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.284 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4544 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0157 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6774 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5266 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2863 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1414 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2024 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9846 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5877 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.5368 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6503 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.078 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0971 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1693 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.3787 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2293 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0371 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7535 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5756 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1579 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0514 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.17 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.257 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5532 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5651 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 67.0079 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.182 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1043 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6773 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.5126 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0933 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1743 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3824 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2254 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0422 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7497 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5767 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1557 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0524 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) -0.0173 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1866 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1596 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.1975 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6332 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0206 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1478 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0215 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6753 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.1822 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 136.1283 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 17.2605 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.1827 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -136.125 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -17.2595 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) -0.0024 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.5741 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 109.8935 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.5725 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -148.5316 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -109.8938 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 148.5345 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0021 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -123.7909 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -10.7185 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 141.6264 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 123.7911 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 10.7159 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -141.6289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785156 0.705675 1.529221 2 6 0 0.785220 -0.705765 1.529159 3 6 0 1.107876 -1.366380 0.358035 4 6 0 1.107808 1.366410 0.358165 5 1 0 0.318281 1.245237 2.349367 6 1 0 0.318430 -1.245448 2.349273 7 1 0 0.970495 -2.445326 0.305460 8 1 0 0.970351 2.445349 0.305670 9 6 0 2.115702 0.778918 -0.607806 10 1 0 1.944711 1.172032 -1.619007 11 1 0 3.112966 1.139828 -0.320745 12 6 0 2.115577 -0.778747 -0.608055 13 1 0 3.112885 -1.139922 -0.321485 14 1 0 1.944158 -1.171511 -1.619323 15 6 0 -2.578756 -0.000080 0.173679 16 6 0 -0.716563 0.691684 -0.871241 17 6 0 -0.716523 -0.691709 -0.871246 18 1 0 -3.467691 -0.000079 -0.481893 19 1 0 -0.388547 1.346230 -1.667110 20 1 0 -0.388469 -1.346261 -1.667093 21 1 0 -2.876964 -0.000065 1.225808 22 8 0 -1.780534 1.144018 -0.094427 23 8 0 -1.780522 -1.144070 -0.094456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401924 1.382769 0.000000 4 C 1.382768 2.401916 2.732790 0.000000 5 H 1.087078 2.167298 3.377781 2.145442 0.000000 6 H 2.167303 1.087078 2.145432 3.377785 2.490685 7 H 3.385373 2.134910 1.088927 3.814573 4.268864 8 H 2.134910 3.385368 3.814569 1.088926 2.458080 9 C 2.518453 2.922513 2.559466 1.514628 3.491854 10 H 3.387241 3.844671 3.324534 2.155782 4.289362 11 H 3.004924 3.499537 3.280581 2.129065 3.866636 12 C 2.922581 2.518504 1.514630 2.559468 4.009130 13 H 3.499952 3.005229 2.129106 3.280847 4.542273 14 H 3.844534 3.387181 2.155757 3.324302 4.922870 15 C 3.694791 3.694814 3.935990 3.935998 3.831090 16 C 2.831532 3.157552 3.012528 2.301092 3.427774 17 C 3.157525 2.831497 2.301032 3.012555 3.898067 18 H 4.757034 4.757055 4.848513 4.848524 4.888806 19 H 3.464739 3.975493 3.701182 2.518179 4.079447 20 H 3.975457 3.464651 2.518054 3.701229 4.831905 21 H 3.741824 3.741875 4.301023 4.300985 3.608705 22 O 3.067758 3.555393 3.853535 2.932033 3.222948 23 O 3.555361 3.067780 2.932067 3.853548 4.010740 6 7 8 9 10 6 H 0.000000 7 H 2.458062 0.000000 8 H 4.268875 4.890675 0.000000 9 C 4.009060 3.541370 2.218843 0.000000 10 H 4.923033 4.211645 2.505014 1.098319 0.000000 11 H 4.541803 4.223228 2.586036 1.098725 1.746809 12 C 3.491896 2.218831 3.541360 1.557664 2.203805 13 H 3.866919 2.585919 4.223499 2.181352 2.897124 14 H 4.289314 2.505078 4.211363 2.203807 2.343543 15 C 3.831167 4.312050 4.312041 4.822395 5.004930 16 C 3.898128 3.751216 2.702987 2.845827 2.805756 17 C 3.427755 2.702932 3.751241 3.202131 3.333893 18 H 4.888881 5.128026 5.128021 5.638881 5.653404 19 H 4.831971 4.484855 2.635627 2.777631 2.340247 20 H 4.079346 2.635468 4.484919 3.450992 3.433343 21 H 3.608836 4.650729 4.650649 5.375469 5.719732 22 O 4.010844 4.539985 3.069350 3.946836 4.025243 23 O 3.222994 3.069413 4.539971 4.375154 4.643916 11 12 13 14 15 11 H 0.000000 12 C 2.181344 0.000000 13 H 2.279750 1.098723 0.000000 14 H 2.897362 1.098322 1.746798 0.000000 15 C 5.825766 4.822260 5.825736 5.004384 0.000000 16 C 3.894762 3.201944 4.280383 3.333250 2.244584 17 C 4.280487 2.845634 3.894547 2.805183 2.244578 18 H 6.680600 5.638717 6.680491 5.652797 1.104528 19 H 3.757113 3.450762 4.500187 3.432610 3.161972 20 H 4.500371 2.777387 3.756689 2.339651 3.161962 21 H 6.290505 5.375394 6.290602 5.719290 1.093573 22 O 4.898733 4.374988 5.404950 4.643308 1.420563 23 O 5.404963 3.946750 4.898672 4.024825 1.420489 16 17 18 19 20 16 C 0.000000 17 C 1.383393 0.000000 18 H 2.863361 2.863368 0.000000 19 H 1.081402 2.212275 3.563484 0.000000 20 H 2.212294 1.081402 3.563497 2.692491 0.000000 21 H 3.089250 3.089258 1.806986 4.046443 4.046446 22 O 1.392868 2.259526 2.074991 2.109940 3.257700 23 O 2.259513 1.392885 2.074937 3.257672 2.109948 21 22 23 21 H 0.000000 22 O 2.062548 0.000000 23 O 2.062530 2.288088 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 -0.813687 -0.705794 1.466727 2 6 0 -0.813700 0.705646 1.466802 3 6 0 -1.102847 1.366387 0.287029 4 6 0 -1.102880 -1.366403 0.286892 5 1 0 -0.370380 -1.245454 2.299784 6 1 0 -0.370438 1.245231 2.299932 7 1 0 -0.963986 2.445333 0.238494 8 1 0 -0.964021 -2.445342 0.238228 9 6 0 -2.082832 -0.778778 -0.707335 10 1 0 -1.883124 -1.171801 -1.713295 11 1 0 -3.087880 -1.139678 -0.448829 12 6 0 -2.082644 0.778886 -0.707428 13 1 0 -3.087697 1.140072 -0.449343 14 1 0 -1.882479 1.171742 -1.713365 15 6 0 2.587492 -0.000037 0.207613 16 6 0 0.755790 -0.691627 -0.889989 17 6 0 0.755799 0.691765 -0.889860 18 1 0 3.494738 -0.000007 -0.422376 19 1 0 0.450552 -1.346083 -1.694941 20 1 0 0.450569 1.346408 -1.694662 21 1 0 2.855613 -0.000165 1.267808 22 8 0 1.797189 -1.144077 -0.083232 23 8 0 1.797259 1.144011 -0.083036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534046 0.9990396 0.9274221 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81303 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12043 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20298 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39993 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56383 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02323 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18123 2.18374 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27819 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48231 2.51087 2.55042 2.59075 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01189 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863759 0.513830 -0.040449 0.567562 0.366954 -0.050071 2 C 0.513830 4.863730 0.567575 -0.040456 -0.050070 0.366954 3 C -0.040449 0.567575 4.996737 -0.023077 0.005862 -0.049076 4 C 0.567562 -0.040456 -0.023077 4.996749 -0.049076 0.005863 5 H 0.366954 -0.050070 0.005862 -0.049076 0.612034 -0.007056 6 H -0.050071 0.366954 -0.049076 0.005863 -0.007056 0.612036 7 H 0.007059 -0.038389 0.361727 0.000197 -0.000146 -0.007911 8 H -0.038391 0.007059 0.000197 0.361729 -0.007911 -0.000146 9 C -0.024797 -0.030115 -0.035093 0.371234 0.005622 -0.000116 10 H 0.003490 0.000899 0.001630 -0.037702 -0.000185 0.000016 11 H -0.005809 0.001828 0.002204 -0.034294 -0.000064 -0.000002 12 C -0.030120 -0.024796 0.371241 -0.035089 -0.000116 0.005622 13 H 0.001826 -0.005803 -0.034285 0.002207 -0.000002 -0.000064 14 H 0.000899 0.003489 -0.037716 0.001628 0.000016 -0.000185 15 C 0.002093 0.002093 0.001061 0.001062 0.000109 0.000109 16 C -0.014274 -0.027136 -0.005101 0.108667 0.000047 0.000247 17 C -0.027138 -0.014277 0.108672 -0.005094 0.000247 0.000047 18 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000242 0.001155 0.001566 -0.025382 -0.000105 0.000012 20 H 0.001156 -0.000242 -0.025388 0.001566 0.000012 -0.000105 21 H -0.000027 -0.000027 0.000223 0.000223 0.000088 0.000088 22 O 0.001625 0.002494 -0.000063 -0.020440 0.000455 -0.000013 23 O 0.002494 0.001625 -0.020440 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038391 -0.024797 0.003490 -0.005809 -0.030120 2 C -0.038389 0.007059 -0.030115 0.000899 0.001828 -0.024796 3 C 0.361727 0.000197 -0.035093 0.001630 0.002204 0.371241 4 C 0.000197 0.361729 0.371234 -0.037702 -0.034294 -0.035089 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610156 -0.000003 0.005215 -0.000165 -0.000109 -0.053193 8 H -0.000003 0.610153 -0.053191 -0.001213 -0.000541 0.005215 9 C 0.005215 -0.053191 5.075079 0.356915 0.368644 0.329146 10 H -0.000165 -0.001213 0.356915 0.625232 -0.043448 -0.028744 11 H -0.000109 -0.000541 0.368644 -0.043448 0.601471 -0.035156 12 C -0.053193 0.005215 0.329146 -0.028744 -0.035156 5.075098 13 H -0.000543 -0.000109 -0.035152 0.004710 -0.010679 0.368639 14 H -0.001210 -0.000165 -0.028743 -0.011487 0.004712 0.356906 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000944 -0.008924 -0.016328 -0.005285 0.002106 -0.008676 17 C -0.008926 0.000944 -0.008677 0.000463 0.000388 -0.016331 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000045 0.000007 -0.002063 0.007908 -0.000275 0.000177 20 H 0.000007 -0.000045 0.000177 -0.000510 0.000014 -0.002069 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000694 0.000367 0.000142 -0.000024 0.000172 23 O 0.000694 -0.000014 0.000172 -0.000004 -0.000001 0.000367 13 14 15 16 17 18 1 C 0.001826 0.000899 0.002093 -0.014274 -0.027138 0.000173 2 C -0.005803 0.003489 0.002093 -0.027136 -0.014277 0.000173 3 C -0.034285 -0.037716 0.001061 -0.005101 0.108672 -0.000104 4 C 0.002207 0.001628 0.001062 0.108667 -0.005094 -0.000104 5 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000047 0.000002 7 H -0.000543 -0.001210 -0.000074 0.000944 -0.008926 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008924 0.000944 0.000000 9 C -0.035152 -0.028743 0.000003 -0.016328 -0.008677 0.000003 10 H 0.004710 -0.011487 -0.000011 -0.005285 0.000463 0.000001 11 H -0.010679 0.004712 0.000000 0.002106 0.000388 0.000000 12 C 0.368639 0.356906 0.000003 -0.008676 -0.016331 0.000003 13 H 0.601472 -0.043451 0.000000 0.000388 0.002107 0.000000 14 H -0.043451 0.625261 -0.000011 0.000464 -0.005292 0.000001 15 C 0.000000 -0.000011 4.653376 -0.062505 -0.062509 0.344927 16 C 0.000388 0.000464 -0.062505 4.925782 0.511393 0.005053 17 C 0.002107 -0.005292 -0.062509 0.511393 4.925815 0.005053 18 H 0.000000 0.000001 0.344927 0.005053 0.005053 0.685948 19 H 0.000014 -0.000511 0.005511 0.363417 -0.045551 0.000721 20 H -0.000275 0.007918 0.005511 -0.045547 0.363408 0.000721 21 H 0.000000 -0.000001 0.370046 0.005084 0.005085 -0.067653 22 O -0.000001 -0.000004 0.265656 0.232658 -0.040895 -0.050464 23 O -0.000024 0.000142 0.265683 -0.040896 0.232654 -0.050471 19 20 21 22 23 1 C -0.000242 0.001156 -0.000027 0.001625 0.002494 2 C 0.001155 -0.000242 -0.000027 0.002494 0.001625 3 C 0.001566 -0.025388 0.000223 -0.000063 -0.020440 4 C -0.025382 0.001566 0.000223 -0.020440 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002063 0.000177 -0.000003 0.000367 0.000172 10 H 0.007908 -0.000510 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000177 -0.002069 -0.000003 0.000172 0.000367 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000511 0.007918 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.370046 0.265656 0.265683 16 C 0.363417 -0.045547 0.005084 0.232658 -0.040896 17 C -0.045551 0.363408 0.005085 -0.040895 0.232654 18 H 0.000721 0.000721 -0.067653 -0.050464 -0.050471 19 H 0.566942 -0.000242 -0.000316 -0.034866 0.002095 20 H -0.000242 0.566940 -0.000316 0.002095 -0.034863 21 H -0.000316 -0.000316 0.603094 -0.034083 -0.034085 22 O -0.034866 0.002095 -0.034083 8.198885 -0.046016 23 O 0.002095 -0.034863 -0.034085 -0.046016 8.198855 Mulliken charges: 1 1 C -0.101603 2 C -0.101594 3 C -0.147904 4 C -0.147910 5 H 0.123298 6 H 0.123297 7 H 0.124725 8 H 0.124725 9 C -0.278298 10 H 0.127349 11 H 0.149032 12 C -0.278296 13 H 0.149025 14 H 0.127341 15 C 0.207938 16 C 0.078421 17 C 0.078413 18 H 0.126018 19 H 0.160073 20 H 0.160077 21 H 0.152576 22 O -0.478360 23 O -0.478346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021695 2 C 0.021704 3 C -0.023179 4 C -0.023185 9 C -0.001917 12 C -0.001929 15 C 0.486532 16 C 0.238493 17 C 0.238491 22 O -0.478360 23 O -0.478346 Electronic spatial extent (au): = 1485.1793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= 0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1437 XY= -0.0001 XZ= 2.8249 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= -0.0001 XZ= 2.8249 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0014 ZZZ= -0.9040 XYY= -4.0796 XXY= -0.0002 XXZ= 0.4504 XZZ= 11.0206 YZZ= -0.0009 YYZ= -2.8067 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9074 YYYY= -453.5191 ZZZZ= -374.8266 XXXY= -0.0039 XXXZ= 18.8604 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= 10.3955 ZZZY= 0.0037 XXYY= -281.2249 XXZZ= -255.2307 YYZZ= -134.5014 XXYZ= -0.0022 YYXZ= 1.1871 ZZXY= 0.0001 N-N= 6.491429231040D+02 E-N=-2.463393539138D+03 KE= 4.958691857154D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C9H12O2|ZL8215|28-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,0.7851555421, 0.7056752183,1.5292210535|C,0.7852200307,-0.7057647644,1.5291590125|C, 1.1078761512,-1.3663802455,0.3580352314|C,1.1078082258,1.3664100152,0. 3581647068|H,0.3182808543,1.2452373213,2.3493665043|H,0.3184298951,-1. 2454480139,2.3492734371|H,0.9704950028,-2.4453262624,0.3054602063|H,0. 9703508794,2.4453491271,0.3056703856|C,2.1157021744,0.7789176831,-0.60 78060062|H,1.9447110976,1.1720323734,-1.6190071733|H,3.1129661987,1.13 98284986,-0.32074523|C,2.1155768668,-0.7787465573,-0.6080552397|H,3.11 28848271,-1.1399215658,-0.3214850028|H,1.9441579172,-1.1715106381,-1.6 193233202|C,-2.5787558365,-0.0000796227,0.1736793519|C,-0.71656254,0.6 916840082,-0.8712409743|C,-0.7165229749,-0.6917087809,-0.8712464612|H, -3.4676913855,-0.0000794233,-0.4818927956|H,-0.3885474072,1.3462296552 ,-1.6671097584|H,-0.3884691853,-1.3462611168,-1.6670926666|H,-2.876964 1935,-0.0000652576,1.2258078541|O,-1.7805338926,1.1440177739,-0.094427 056|O,-1.7805222476,-1.1440704256,-0.0944560593||Version=EM64W-G09RevD .01|State=1-A|HF=-500.4905865|RMSD=8.526e-009|RMSF=6.196e-006|Dipole=0 .0624316,-0.0000501,-0.4248411|Quadrupole=0.4502578,-1.7110892,1.26083 15,0.0002152,-2.1267573,-0.0001029|PG=C01 [X(C9H12O2)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 25 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 15:49:24 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7851555421,0.7056752183,1.5292210535 C,0,0.7852200307,-0.7057647644,1.5291590125 C,0,1.1078761512,-1.3663802455,0.3580352314 C,0,1.1078082258,1.3664100152,0.3581647068 H,0,0.3182808543,1.2452373213,2.3493665043 H,0,0.3184298951,-1.2454480139,2.3492734371 H,0,0.9704950028,-2.4453262624,0.3054602063 H,0,0.9703508794,2.4453491271,0.3056703856 C,0,2.1157021744,0.7789176831,-0.6078060062 H,0,1.9447110976,1.1720323734,-1.6190071733 H,0,3.1129661987,1.1398284986,-0.32074523 C,0,2.1155768668,-0.7787465573,-0.6080552397 H,0,3.1128848271,-1.1399215658,-0.3214850028 H,0,1.9441579172,-1.1715106381,-1.6193233202 C,0,-2.5787558365,-0.0000796227,0.1736793519 C,0,-0.71656254,0.6916840082,-0.8712409743 C,0,-0.7165229749,-0.6917087809,-0.8712464612 H,0,-3.4676913855,-0.0000794233,-0.4818927956 H,0,-0.3885474072,1.3462296552,-1.6671097584 H,0,-0.3884691853,-1.3462611168,-1.6670926666 H,0,-2.8769641935,-0.0000652576,1.2258078541 O,0,-1.7805338926,1.1440177739,-0.094427056 O,0,-1.7805222476,-1.1440704256,-0.0944560593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4206 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7618 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1312 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5416 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1302 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0008 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6707 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3181 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9481 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.4795 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.1858 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.001 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6669 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.3172 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9494 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4795 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.1926 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1662 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0564 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3242 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1836 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8253 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.0595 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.1638 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1843 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9629 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3232 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5835 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8896 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8903 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5601 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5638 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.0496 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 88.5812 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 102.2647 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2478 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 108.9519 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.461 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0511 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5771 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 102.2687 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2499 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 108.9499 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 116.4603 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 105.8389 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8415 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.757 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.7519 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1558 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2891 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.0244 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4553 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.0104 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.6761 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1547 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.284 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0229 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4544 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0157 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.6774 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.5266 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2863 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1414 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.2024 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.9846 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5877 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.5368 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.6503 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.078 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.0971 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.1693 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.3787 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.2293 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.0371 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 63.7535 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.5756 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 64.1579 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.0514 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.17 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.257 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.5532 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5651 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 67.0079 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.182 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.1043 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.6773 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.5126 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.0933 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.1743 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.3824 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2254 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 53.0422 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -63.7497 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5767 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -64.1557 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.0524 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) -0.0173 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.1866 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.1596 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.1975 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.6332 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0206 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.1478 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0215 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6753 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -102.1822 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 136.1283 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 17.2605 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 102.1827 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -136.125 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -17.2595 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) -0.0024 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -101.5741 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 109.8935 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 101.5725 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0008 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -148.5316 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -109.8938 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 148.5345 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0021 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -123.7909 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -10.7185 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 141.6264 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 123.7911 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 10.7159 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -141.6289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785156 0.705675 1.529221 2 6 0 0.785220 -0.705765 1.529159 3 6 0 1.107876 -1.366380 0.358035 4 6 0 1.107808 1.366410 0.358165 5 1 0 0.318281 1.245237 2.349367 6 1 0 0.318430 -1.245448 2.349273 7 1 0 0.970495 -2.445326 0.305460 8 1 0 0.970351 2.445349 0.305670 9 6 0 2.115702 0.778918 -0.607806 10 1 0 1.944711 1.172032 -1.619007 11 1 0 3.112966 1.139828 -0.320745 12 6 0 2.115577 -0.778747 -0.608055 13 1 0 3.112885 -1.139922 -0.321485 14 1 0 1.944158 -1.171511 -1.619323 15 6 0 -2.578756 -0.000080 0.173679 16 6 0 -0.716563 0.691684 -0.871241 17 6 0 -0.716523 -0.691709 -0.871246 18 1 0 -3.467691 -0.000079 -0.481893 19 1 0 -0.388547 1.346230 -1.667110 20 1 0 -0.388469 -1.346261 -1.667093 21 1 0 -2.876964 -0.000065 1.225808 22 8 0 -1.780534 1.144018 -0.094427 23 8 0 -1.780522 -1.144070 -0.094456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401924 1.382769 0.000000 4 C 1.382768 2.401916 2.732790 0.000000 5 H 1.087078 2.167298 3.377781 2.145442 0.000000 6 H 2.167303 1.087078 2.145432 3.377785 2.490685 7 H 3.385373 2.134910 1.088927 3.814573 4.268864 8 H 2.134910 3.385368 3.814569 1.088926 2.458080 9 C 2.518453 2.922513 2.559466 1.514628 3.491854 10 H 3.387241 3.844671 3.324534 2.155782 4.289362 11 H 3.004924 3.499537 3.280581 2.129065 3.866636 12 C 2.922581 2.518504 1.514630 2.559468 4.009130 13 H 3.499952 3.005229 2.129106 3.280847 4.542273 14 H 3.844534 3.387181 2.155757 3.324302 4.922870 15 C 3.694791 3.694814 3.935990 3.935998 3.831090 16 C 2.831532 3.157552 3.012528 2.301092 3.427774 17 C 3.157525 2.831497 2.301032 3.012555 3.898067 18 H 4.757034 4.757055 4.848513 4.848524 4.888806 19 H 3.464739 3.975493 3.701182 2.518179 4.079447 20 H 3.975457 3.464651 2.518054 3.701229 4.831905 21 H 3.741824 3.741875 4.301023 4.300985 3.608705 22 O 3.067758 3.555393 3.853535 2.932033 3.222948 23 O 3.555361 3.067780 2.932067 3.853548 4.010740 6 7 8 9 10 6 H 0.000000 7 H 2.458062 0.000000 8 H 4.268875 4.890675 0.000000 9 C 4.009060 3.541370 2.218843 0.000000 10 H 4.923033 4.211645 2.505014 1.098319 0.000000 11 H 4.541803 4.223228 2.586036 1.098725 1.746809 12 C 3.491896 2.218831 3.541360 1.557664 2.203805 13 H 3.866919 2.585919 4.223499 2.181352 2.897124 14 H 4.289314 2.505078 4.211363 2.203807 2.343543 15 C 3.831167 4.312050 4.312041 4.822395 5.004930 16 C 3.898128 3.751216 2.702987 2.845827 2.805756 17 C 3.427755 2.702932 3.751241 3.202131 3.333893 18 H 4.888881 5.128026 5.128021 5.638881 5.653404 19 H 4.831971 4.484855 2.635627 2.777631 2.340247 20 H 4.079346 2.635468 4.484919 3.450992 3.433343 21 H 3.608836 4.650729 4.650649 5.375469 5.719732 22 O 4.010844 4.539985 3.069350 3.946836 4.025243 23 O 3.222994 3.069413 4.539971 4.375154 4.643916 11 12 13 14 15 11 H 0.000000 12 C 2.181344 0.000000 13 H 2.279750 1.098723 0.000000 14 H 2.897362 1.098322 1.746798 0.000000 15 C 5.825766 4.822260 5.825736 5.004384 0.000000 16 C 3.894762 3.201944 4.280383 3.333250 2.244584 17 C 4.280487 2.845634 3.894547 2.805183 2.244578 18 H 6.680600 5.638717 6.680491 5.652797 1.104528 19 H 3.757113 3.450762 4.500187 3.432610 3.161972 20 H 4.500371 2.777387 3.756689 2.339651 3.161962 21 H 6.290505 5.375394 6.290602 5.719290 1.093573 22 O 4.898733 4.374988 5.404950 4.643308 1.420563 23 O 5.404963 3.946750 4.898672 4.024825 1.420489 16 17 18 19 20 16 C 0.000000 17 C 1.383393 0.000000 18 H 2.863361 2.863368 0.000000 19 H 1.081402 2.212275 3.563484 0.000000 20 H 2.212294 1.081402 3.563497 2.692491 0.000000 21 H 3.089250 3.089258 1.806986 4.046443 4.046446 22 O 1.392868 2.259526 2.074991 2.109940 3.257700 23 O 2.259513 1.392885 2.074937 3.257672 2.109948 21 22 23 21 H 0.000000 22 O 2.062548 0.000000 23 O 2.062530 2.288088 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 -0.813687 -0.705794 1.466727 2 6 0 -0.813700 0.705646 1.466802 3 6 0 -1.102847 1.366387 0.287029 4 6 0 -1.102880 -1.366403 0.286892 5 1 0 -0.370380 -1.245454 2.299784 6 1 0 -0.370438 1.245231 2.299932 7 1 0 -0.963986 2.445333 0.238494 8 1 0 -0.964021 -2.445342 0.238228 9 6 0 -2.082832 -0.778778 -0.707335 10 1 0 -1.883124 -1.171801 -1.713295 11 1 0 -3.087880 -1.139678 -0.448829 12 6 0 -2.082644 0.778886 -0.707428 13 1 0 -3.087697 1.140072 -0.449343 14 1 0 -1.882479 1.171742 -1.713365 15 6 0 2.587492 -0.000037 0.207613 16 6 0 0.755790 -0.691627 -0.889989 17 6 0 0.755799 0.691765 -0.889860 18 1 0 3.494738 -0.000007 -0.422376 19 1 0 0.450552 -1.346083 -1.694941 20 1 0 0.450569 1.346408 -1.694662 21 1 0 2.855613 -0.000165 1.267808 22 8 0 1.797189 -1.144077 -0.083232 23 8 0 1.797259 1.144011 -0.083036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534046 0.9990396 0.9274221 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1429231040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\endo_TS_ts_6-31G_opt2.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=164758057. 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) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-13 9.44D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81303 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12043 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20298 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39993 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56383 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02323 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18123 2.18374 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27819 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48231 2.51087 2.55042 2.59075 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01189 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863759 0.513830 -0.040449 0.567561 0.366954 -0.050071 2 C 0.513830 4.863729 0.567575 -0.040456 -0.050070 0.366954 3 C -0.040449 0.567575 4.996737 -0.023077 0.005862 -0.049076 4 C 0.567561 -0.040456 -0.023077 4.996751 -0.049076 0.005863 5 H 0.366954 -0.050070 0.005862 -0.049076 0.612034 -0.007056 6 H -0.050071 0.366954 -0.049076 0.005863 -0.007056 0.612036 7 H 0.007059 -0.038389 0.361727 0.000197 -0.000146 -0.007911 8 H -0.038391 0.007059 0.000197 0.361729 -0.007911 -0.000146 9 C -0.024797 -0.030115 -0.035093 0.371234 0.005622 -0.000116 10 H 0.003490 0.000899 0.001630 -0.037702 -0.000185 0.000016 11 H -0.005809 0.001828 0.002204 -0.034294 -0.000064 -0.000002 12 C -0.030120 -0.024796 0.371241 -0.035089 -0.000116 0.005622 13 H 0.001826 -0.005803 -0.034285 0.002207 -0.000002 -0.000064 14 H 0.000899 0.003489 -0.037716 0.001628 0.000016 -0.000185 15 C 0.002093 0.002093 0.001061 0.001062 0.000109 0.000109 16 C -0.014274 -0.027136 -0.005101 0.108667 0.000047 0.000247 17 C -0.027138 -0.014277 0.108672 -0.005094 0.000247 0.000047 18 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000242 0.001155 0.001566 -0.025382 -0.000105 0.000012 20 H 0.001156 -0.000242 -0.025388 0.001566 0.000012 -0.000105 21 H -0.000027 -0.000027 0.000223 0.000223 0.000088 0.000088 22 O 0.001625 0.002494 -0.000063 -0.020440 0.000455 -0.000013 23 O 0.002494 0.001625 -0.020440 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038391 -0.024797 0.003490 -0.005809 -0.030120 2 C -0.038389 0.007059 -0.030115 0.000899 0.001828 -0.024796 3 C 0.361727 0.000197 -0.035093 0.001630 0.002204 0.371241 4 C 0.000197 0.361729 0.371234 -0.037702 -0.034294 -0.035089 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610156 -0.000003 0.005215 -0.000165 -0.000109 -0.053193 8 H -0.000003 0.610153 -0.053191 -0.001213 -0.000541 0.005215 9 C 0.005215 -0.053191 5.075080 0.356915 0.368644 0.329146 10 H -0.000165 -0.001213 0.356915 0.625231 -0.043448 -0.028744 11 H -0.000109 -0.000541 0.368644 -0.043448 0.601471 -0.035156 12 C -0.053193 0.005215 0.329146 -0.028744 -0.035156 5.075098 13 H -0.000543 -0.000109 -0.035152 0.004710 -0.010679 0.368639 14 H -0.001210 -0.000165 -0.028743 -0.011487 0.004712 0.356906 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000944 -0.008924 -0.016328 -0.005284 0.002106 -0.008676 17 C -0.008926 0.000944 -0.008677 0.000463 0.000388 -0.016331 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000045 0.000007 -0.002063 0.007908 -0.000275 0.000177 20 H 0.000007 -0.000045 0.000177 -0.000510 0.000014 -0.002069 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000694 0.000367 0.000142 -0.000024 0.000172 23 O 0.000694 -0.000014 0.000172 -0.000004 -0.000001 0.000367 13 14 15 16 17 18 1 C 0.001826 0.000899 0.002093 -0.014274 -0.027138 0.000173 2 C -0.005803 0.003489 0.002093 -0.027136 -0.014277 0.000173 3 C -0.034285 -0.037716 0.001061 -0.005101 0.108672 -0.000104 4 C 0.002207 0.001628 0.001062 0.108667 -0.005094 -0.000104 5 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000047 0.000002 7 H -0.000543 -0.001210 -0.000074 0.000944 -0.008926 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008924 0.000944 0.000000 9 C -0.035152 -0.028743 0.000003 -0.016328 -0.008677 0.000003 10 H 0.004710 -0.011487 -0.000011 -0.005284 0.000463 0.000001 11 H -0.010679 0.004712 0.000000 0.002106 0.000388 0.000000 12 C 0.368639 0.356906 0.000003 -0.008676 -0.016331 0.000003 13 H 0.601472 -0.043451 0.000000 0.000388 0.002107 0.000000 14 H -0.043451 0.625261 -0.000011 0.000464 -0.005292 0.000001 15 C 0.000000 -0.000011 4.653377 -0.062505 -0.062509 0.344927 16 C 0.000388 0.000464 -0.062505 4.925783 0.511393 0.005053 17 C 0.002107 -0.005292 -0.062509 0.511393 4.925814 0.005053 18 H 0.000000 0.000001 0.344927 0.005053 0.005053 0.685948 19 H 0.000014 -0.000511 0.005511 0.363417 -0.045551 0.000721 20 H -0.000275 0.007918 0.005511 -0.045547 0.363408 0.000721 21 H 0.000000 -0.000001 0.370046 0.005084 0.005085 -0.067653 22 O -0.000001 -0.000004 0.265656 0.232658 -0.040895 -0.050464 23 O -0.000024 0.000142 0.265683 -0.040896 0.232654 -0.050471 19 20 21 22 23 1 C -0.000242 0.001156 -0.000027 0.001625 0.002494 2 C 0.001155 -0.000242 -0.000027 0.002494 0.001625 3 C 0.001566 -0.025388 0.000223 -0.000063 -0.020440 4 C -0.025382 0.001566 0.000223 -0.020440 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002063 0.000177 -0.000003 0.000367 0.000172 10 H 0.007908 -0.000510 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000177 -0.002069 -0.000003 0.000172 0.000367 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000511 0.007918 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.370046 0.265656 0.265683 16 C 0.363417 -0.045547 0.005084 0.232658 -0.040896 17 C -0.045551 0.363408 0.005085 -0.040895 0.232654 18 H 0.000721 0.000721 -0.067653 -0.050464 -0.050471 19 H 0.566942 -0.000242 -0.000316 -0.034866 0.002095 20 H -0.000242 0.566940 -0.000316 0.002095 -0.034863 21 H -0.000316 -0.000316 0.603094 -0.034083 -0.034085 22 O -0.034866 0.002095 -0.034083 8.198884 -0.046016 23 O 0.002095 -0.034863 -0.034085 -0.046016 8.198855 Mulliken charges: 1 1 C -0.101602 2 C -0.101593 3 C -0.147904 4 C -0.147911 5 H 0.123298 6 H 0.123297 7 H 0.124725 8 H 0.124725 9 C -0.278299 10 H 0.127350 11 H 0.149032 12 C -0.278296 13 H 0.149025 14 H 0.127341 15 C 0.207937 16 C 0.078420 17 C 0.078414 18 H 0.126018 19 H 0.160073 20 H 0.160077 21 H 0.152576 22 O -0.478359 23 O -0.478346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021696 2 C 0.021704 3 C -0.023179 4 C -0.023186 9 C -0.001917 12 C -0.001930 15 C 0.486532 16 C 0.238493 17 C 0.238491 22 O -0.478359 23 O -0.478346 APT charges: 1 1 C -0.068076 2 C -0.068043 3 C 0.096356 4 C 0.096385 5 H 0.007986 6 H 0.007986 7 H -0.023345 8 H -0.023345 9 C 0.094279 10 H -0.045908 11 H -0.051918 12 C 0.094288 13 H -0.051912 14 H -0.045917 15 C 0.812949 16 C 0.311540 17 C 0.311562 18 H -0.128397 19 H 0.010289 20 H 0.010294 21 H -0.052757 22 O -0.647123 23 O -0.647175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060089 2 C -0.060057 3 C 0.073010 4 C 0.073040 9 C -0.003546 12 C -0.003541 15 C 0.631795 16 C 0.321829 17 C 0.321856 22 O -0.647123 23 O -0.647175 Electronic spatial extent (au): = 1485.1793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= 0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1437 XY= -0.0001 XZ= 2.8249 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= -0.0001 XZ= 2.8249 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0014 ZZZ= -0.9040 XYY= -4.0796 XXY= -0.0002 XXZ= 0.4504 XZZ= 11.0206 YZZ= -0.0009 YYZ= -2.8067 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9074 YYYY= -453.5191 ZZZZ= -374.8266 XXXY= -0.0040 XXXZ= 18.8604 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= 10.3955 ZZZY= 0.0037 XXYY= -281.2249 XXZZ= -255.2307 YYZZ= -134.5014 XXYZ= -0.0022 YYXZ= 1.1871 ZZXY= 0.0001 N-N= 6.491429231040D+02 E-N=-2.463393535339D+03 KE= 4.958691835415D+02 Exact polarizability: 113.356 0.000 96.187 -1.769 -0.001 95.221 Approx polarizability: 162.475 0.002 176.001 -16.889 0.000 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8945 -6.4176 -4.5241 -4.3761 -0.0009 -0.0009 Low frequencies --- 0.0005 65.8937 111.0956 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1859585 6.7618226 5.4575781 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.8945 65.8829 111.0949 Red. masses -- 7.0573 3.4203 2.2869 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5114 0.3409 1.2886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8541 162.6240 167.6001 Red. masses -- 4.4025 2.6032 4.6598 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5637 264.5645 391.1420 Red. masses -- 4.1724 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7803 3.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5232 549.2856 582.5762 Red. masses -- 3.2827 5.4811 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3775 700.9915 744.6335 Red. masses -- 5.4915 1.1696 6.5811 Frc consts -- 1.1546 0.3386 2.1500 IR Inten -- 2.4058 19.8467 1.5294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 5 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 6 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 20 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1949 817.5806 818.3593 Red. masses -- 1.1467 1.6022 1.5542 Frc consts -- 0.4123 0.6310 0.6132 IR Inten -- 15.4397 1.0024 26.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 4 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 8 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 10 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 12 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 13 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 14 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 0.00 0.02 0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 0.03 -0.03 0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5953 849.3889 866.8214 Red. masses -- 1.9910 1.6200 3.8487 Frc consts -- 0.8230 0.6886 1.7038 IR Inten -- 0.6363 1.7951 11.9624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8639 961.4553 961.7344 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1786 0.7948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 9 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1024 1008.1319 1016.8518 Red. masses -- 3.5431 1.7772 5.8239 Frc consts -- 1.9727 1.0642 3.5480 IR Inten -- 62.0154 6.3553 2.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 6 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 9 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 10 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 13 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9430 1051.8539 1072.3415 Red. masses -- 2.8535 2.0158 1.8904 Frc consts -- 1.7661 1.3140 1.2808 IR Inten -- 4.6147 5.3967 82.6202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 2 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 8 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 0.03 0.00 0.02 0.00 0.01 0.00 0.14 0.00 0.01 16 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 19 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1778 1111.3697 1163.9650 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4138 4.7916 9.4392 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 5 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 7 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 11 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6544 1191.3287 1198.8369 Red. masses -- 1.1794 1.1627 1.9765 Frc consts -- 0.9802 0.9723 1.6737 IR Inten -- 65.4516 0.0073 235.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 5 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 6 1 0.06 -0.37 0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 7 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 8 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 9 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 11 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 12 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 19 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 20 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.37 0.35 0.20 21 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5454 1233.9260 1290.5933 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8133 3.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 20 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 21 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1304.9982 1324.0184 1370.2910 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5256 9.8575 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 12 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1415 1459.6345 1461.2596 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4394 58.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 5 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 6 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 20 1 0.00 0.00 0.00 0.11 0.15 0.05 0.41 0.16 0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5636 1518.1599 1539.0063 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6952 0.8049 9.8835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 5 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9780 1573.4773 1613.1524 Red. masses -- 2.6988 1.2336 3.8026 Frc consts -- 3.9143 1.7995 5.8302 IR Inten -- 18.6315 1.2140 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 5 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 19 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 20 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 21 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7179 3016.5016 3032.3290 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7032 36.2125 76.4766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.50 0.17 -0.15 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.48 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.43 15 6 -0.07 0.00 0.04 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 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 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 -- 3033.4203 3058.2854 3111.4326 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2502 IR Inten -- 3.7477 54.7742 40.9743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.37 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 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 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 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 -- 3160.3559 3163.3342 3182.8036 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9978 2.4072 29.6916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 7 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 8 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 61 62 63 A A A Frequencies -- 3198.6350 3240.2490 3259.6315 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9028 IR Inten -- 25.2840 0.3582 8.2248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 -- 923.895221806.476071945.97607 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00002 Z -0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.8 (Joules/Mol) 121.38738 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.84 189.71 233.98 241.14 (Kelvin) 334.61 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.36 1123.96 1176.31 1177.44 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.64 1450.48 1463.02 1474.66 1513.38 1542.86 1554.13 1599.01 1674.68 1708.77 1714.05 1724.86 1744.58 1775.34 1856.87 1877.60 1904.96 1971.54 2021.68 2100.09 2102.42 2134.51 2184.29 2214.28 2257.41 2263.88 2320.96 4268.44 4340.07 4362.84 4364.41 4400.19 4476.65 4547.04 4551.33 4579.34 4602.12 4661.99 4689.88 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133171D-72 -72.875592 -167.802251 Total V=0 0.126435D+17 16.101868 37.075921 Vib (Bot) 0.280018D-86 -86.552814 -199.295218 Vib (Bot) 1 0.313214D+01 0.495841 1.141717 Vib (Bot) 2 0.184314D+01 0.265559 0.611473 Vib (Bot) 3 0.154542D+01 0.189046 0.435296 Vib (Bot) 4 0.124214D+01 0.094169 0.216833 Vib (Bot) 5 0.120336D+01 0.080395 0.185115 Vib (Bot) 6 0.845947D+00 -0.072657 -0.167299 Vib (Bot) 7 0.732497D+00 -0.135194 -0.311297 Vib (Bot) 8 0.458617D+00 -0.338550 -0.779540 Vib (Bot) 9 0.303868D+00 -0.517314 -1.191161 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252117 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343653 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265856D+03 2.424646 5.582954 Vib (V=0) 1 0.367180D+01 0.564879 1.300682 Vib (V=0) 2 0.240976D+01 0.381974 0.879527 Vib (V=0) 3 0.212429D+01 0.327214 0.753438 Vib (V=0) 4 0.183899D+01 0.264580 0.609218 Vib (V=0) 5 0.180310D+01 0.256020 0.589507 Vib (V=0) 6 0.148266D+01 0.171042 0.393840 Vib (V=0) 7 0.138688D+01 0.142038 0.327055 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645123D+06 5.809643 13.377197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003356 -0.000001218 -0.000002048 2 6 0.000000715 0.000000546 -0.000000518 3 6 0.000001158 -0.000000276 -0.000000170 4 6 0.000001674 0.000000609 0.000003203 5 1 0.000001625 0.000000058 0.000000279 6 1 0.000001935 0.000000450 0.000000398 7 1 0.000000502 -0.000000040 0.000000395 8 1 0.000000576 0.000000301 -0.000000274 9 6 -0.000000155 -0.000001502 -0.000000855 10 1 -0.000002207 -0.000000328 -0.000001034 11 1 -0.000000124 0.000000269 -0.000002667 12 6 0.000000513 0.000000497 -0.000000956 13 1 -0.000000363 0.000000358 -0.000000810 14 1 0.000000097 -0.000000090 -0.000001468 15 6 0.000012455 0.000025103 -0.000011026 16 6 -0.000009392 -0.000000032 0.000003808 17 6 -0.000023181 0.000000054 0.000009555 18 1 -0.000000760 0.000001964 0.000003979 19 1 -0.000000018 0.000000529 0.000001232 20 1 -0.000003517 0.000001573 -0.000000855 21 1 0.000002216 -0.000001623 0.000000682 22 8 -0.000002934 -0.000009946 0.000000796 23 8 0.000022542 -0.000017255 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025103 RMS 0.000006211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019513 RMS 0.000003143 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26774 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40581 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D79 1 0.56945 0.56944 0.17307 -0.17307 0.15253 D82 D6 D12 D17 D37 1 -0.15253 0.12040 -0.12040 0.11464 -0.11462 Angle between quadratic step and forces= 81.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011919 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34843 0.00000 0.00000 -0.00011 -0.00011 4.34832 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R19 2.68447 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R20 2.68433 0.00001 0.00000 0.00006 0.00006 2.68440 R21 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63217 -0.00002 0.00000 -0.00005 -0.00005 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A8 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A12 1.64385 0.00000 0.00000 0.00008 0.00008 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A15 1.69851 0.00000 0.00000 -0.00001 -0.00001 1.69849 A16 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A18 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A19 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A20 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A27 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A33 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A34 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A35 1.91225 -0.00001 0.00000 -0.00005 -0.00005 1.91220 A36 1.87259 0.00001 0.00000 0.00002 0.00002 1.87260 A37 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A39 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A40 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A44 1.54596 0.00000 0.00000 0.00009 0.00009 1.54605 A45 1.78493 0.00000 0.00000 -0.00009 -0.00009 1.78483 A46 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A47 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A48 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A49 1.84724 -0.00001 0.00000 -0.00002 -0.00002 1.84721 A50 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.89301 0.00000 0.00000 0.00002 0.00002 -2.89298 D3 2.89292 0.00000 0.00000 0.00007 0.00007 2.89298 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D6 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D7 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D8 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D9 2.81016 0.00000 0.00000 0.00002 0.00002 2.81018 D10 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D11 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D12 0.58092 0.00000 0.00000 0.00005 0.00005 0.58096 D13 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D15 -2.81025 0.00000 0.00000 0.00007 0.00007 -2.81018 D16 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D17 -0.55024 0.00000 0.00000 -0.00023 -0.00023 -0.55048 D18 1.55834 0.00000 0.00000 -0.00025 -0.00025 1.55809 D19 -2.72518 0.00000 0.00000 -0.00025 -0.00025 -2.72543 D20 3.00550 0.00000 0.00000 -0.00016 -0.00016 3.00534 D21 -1.16910 0.00000 0.00000 -0.00018 -0.00018 -1.16928 D22 0.83056 0.00000 0.00000 -0.00017 -0.00017 0.83039 D23 1.21365 0.00000 0.00000 -0.00022 -0.00022 1.21342 D24 -2.96096 0.00000 0.00000 -0.00024 -0.00024 -2.96120 D25 -0.96129 0.00000 0.00000 -0.00024 -0.00024 -0.96153 D26 0.99653 0.00000 0.00000 -0.00002 -0.00002 0.99651 D27 -3.03983 0.00000 0.00000 -0.00004 -0.00004 -3.03987 D28 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D29 3.11069 0.00000 0.00000 -0.00003 -0.00003 3.11066 D30 -0.92567 0.00000 0.00000 -0.00005 -0.00005 -0.92572 D31 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D32 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D33 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D34 -3.12504 0.00000 0.00000 0.00002 0.00002 -3.12502 D35 2.72568 0.00000 0.00000 -0.00026 -0.00026 2.72542 D36 -1.55783 0.00000 0.00000 -0.00026 -0.00026 -1.55809 D37 0.55071 0.00000 0.00000 -0.00023 -0.00023 0.55047 D38 -0.83017 0.00000 0.00000 -0.00022 -0.00022 -0.83039 D39 1.16951 0.00000 0.00000 -0.00023 -0.00023 1.16928 D40 -3.00514 0.00000 0.00000 -0.00020 -0.00020 -3.00534 D41 0.96175 0.00000 0.00000 -0.00022 -0.00022 0.96153 D42 2.96143 0.00000 0.00000 -0.00023 -0.00023 2.96120 D43 -1.21322 0.00000 0.00000 -0.00020 -0.00020 -1.21342 D44 -0.99647 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D45 3.03991 0.00000 0.00000 -0.00005 -0.00005 3.03987 D46 1.00151 0.00000 0.00000 -0.00006 -0.00006 1.00145 D47 -3.11062 0.00000 0.00000 -0.00004 -0.00004 -3.11066 D48 0.92576 0.00000 0.00000 -0.00004 -0.00004 0.92572 D49 -1.11264 0.00000 0.00000 -0.00006 -0.00006 -1.11270 D50 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D51 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D52 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D53 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D54 -2.09765 0.00000 0.00000 0.00033 0.00033 -2.09732 D55 2.16699 0.00000 0.00000 0.00033 0.00033 2.16732 D56 -2.16766 0.00000 0.00000 0.00034 0.00034 -2.16732 D57 2.01818 0.00000 0.00000 0.00037 0.00037 2.01855 D58 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D59 2.09697 0.00000 0.00000 0.00035 0.00035 2.09732 D60 -0.00037 0.00000 0.00000 0.00038 0.00038 0.00000 D61 -2.01891 0.00000 0.00000 0.00037 0.00037 -2.01855 D62 -1.78342 0.00000 0.00000 0.00017 0.00017 -1.78325 D63 2.37589 0.00000 0.00000 0.00015 0.00015 2.37604 D64 0.30125 0.00000 0.00000 0.00019 0.00019 0.30144 D65 1.78342 0.00000 0.00000 -0.00018 -0.00018 1.78325 D66 -2.37583 0.00000 0.00000 -0.00021 -0.00021 -2.37604 D67 -0.30124 0.00000 0.00000 -0.00020 -0.00020 -0.30144 D68 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D69 -1.77280 0.00000 0.00000 -0.00005 -0.00005 -1.77285 D70 1.91800 0.00000 0.00000 -0.00006 -0.00006 1.91794 D71 1.77277 0.00000 0.00000 0.00008 0.00008 1.77285 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D74 -1.91801 0.00000 0.00000 0.00007 0.00007 -1.91794 D75 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 D76 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -2.16056 0.00000 0.00000 -0.00010 -0.00010 -2.16065 D78 -0.18707 0.00000 0.00000 -0.00010 -0.00010 -0.18717 D79 2.47185 0.00000 0.00000 -0.00011 -0.00011 2.47174 D80 2.16056 0.00000 0.00000 0.00009 0.00009 2.16065 D81 0.18703 0.00000 0.00000 0.00014 0.00014 0.18717 D82 -2.47189 0.00000 0.00000 0.00015 0.00015 -2.47174 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-4.748505D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4206 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7618 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5416 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1302 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0008 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6707 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3181 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9481 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4795 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1858 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.001 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6669 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3172 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9494 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4795 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1926 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1662 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0564 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3242 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1836 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0595 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1638 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1843 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9629 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3232 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5835 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8896 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8903 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5601 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5638 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0496 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.5812 -DE/DX = 0.0 ! ! A39 A(4,16,22) 102.2647 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2478 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9519 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.461 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0511 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5771 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.2687 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2499 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9499 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4603 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8389 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8415 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.757 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7519 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1558 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2891 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0244 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4553 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.0104 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6761 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1547 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.284 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4544 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0157 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6774 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5266 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2863 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1414 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2024 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9846 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5877 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.5368 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6503 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.078 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0971 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1693 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.3787 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2293 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0371 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7535 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5756 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1579 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0514 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.17 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.257 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5532 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5651 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 67.0079 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.182 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1043 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6773 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.5126 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0933 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1743 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3824 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2254 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0422 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7497 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5767 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1557 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0524 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) -0.0173 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1866 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1596 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.1975 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6332 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0206 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1478 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0215 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6753 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.1822 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 136.1283 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 17.2605 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.1827 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -136.125 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -17.2595 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) -0.0024 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.5741 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 109.8935 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.5725 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -148.5316 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -109.8938 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 148.5345 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0021 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -123.7909 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -10.7185 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 141.6264 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 123.7911 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 10.7159 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -141.6289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C9H12O2|ZL8215|28- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7851555421,0.7056752183,1.529 2210535|C,0.7852200307,-0.7057647644,1.5291590125|C,1.1078761512,-1.36 63802455,0.3580352314|C,1.1078082258,1.3664100152,0.3581647068|H,0.318 2808543,1.2452373213,2.3493665043|H,0.3184298951,-1.2454480139,2.34927 34371|H,0.9704950028,-2.4453262624,0.3054602063|H,0.9703508794,2.44534 91271,0.3056703856|C,2.1157021744,0.7789176831,-0.6078060062|H,1.94471 10976,1.1720323734,-1.6190071733|H,3.1129661987,1.1398284986,-0.320745 23|C,2.1155768668,-0.7787465573,-0.6080552397|H,3.1128848271,-1.139921 5658,-0.3214850028|H,1.9441579172,-1.1715106381,-1.6193233202|C,-2.578 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FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 11 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:00:41 2017.